Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409570/Gau-83602.inp" -scrdir="/scratch/webmo-1704971/409570/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 83604. 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). 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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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------------------ #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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; --------------------------------------------- C28H26BrOP E isomer oxaphosphetane conf 2 THF --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 10 B12 3 A11 2 D10 0 C 3 B13 2 A12 1 D11 0 C 14 B14 3 A13 2 D12 0 C 15 B15 14 A14 3 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 3 A17 2 D16 0 H 19 B19 14 A18 3 D17 0 Br 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 3 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 25 B29 1 A28 2 D27 0 H 30 B30 25 A29 1 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 1 D32 0 C 1 B35 2 A34 3 D33 0 C 36 B36 1 A35 2 D34 0 C 37 B37 36 A36 1 D35 0 C 38 B38 37 A37 36 D36 0 C 39 B39 38 A38 37 D37 0 C 36 B40 1 A39 2 D38 0 H 41 B41 36 A40 1 D39 0 H 40 B42 39 A41 38 D40 0 H 39 B43 38 A42 37 D41 0 H 38 B44 37 A43 36 D42 0 H 37 B45 36 A44 1 D43 0 C 1 B46 2 A45 3 D44 0 C 47 B47 1 A46 2 D45 0 C 48 B48 47 A47 1 D46 0 C 49 B49 48 A48 47 D47 0 C 50 B50 49 A49 48 D48 0 C 47 B51 1 A50 2 D49 0 H 52 B52 47 A51 1 D50 0 H 51 B53 50 A52 49 D51 0 H 50 B54 49 A53 48 D52 0 H 49 B55 48 A54 47 D53 0 H 48 B56 47 A55 1 D54 0 Variables: B1 1.68977 B2 1.45646 B3 1.53967 B4 1.52217 B5 1.09607 B6 1.09012 B7 1.09237 B8 1.09015 B9 1.5305 B10 1.09153 B11 1.08981 B12 1.09141 B13 1.52445 B14 1.39757 B15 1.38824 B16 1.39227 B17 1.38516 B18 1.39373 B19 1.07955 B20 1.9223 B21 1.08134 B22 1.0836 B23 1.08374 B24 1.8556 B25 1.39784 B26 1.39005 B27 1.39138 B28 1.38987 B29 1.395 B30 1.08188 B31 1.08387 B32 1.08346 B33 1.08376 B34 1.0838 B35 1.92294 B36 1.39797 B37 1.39467 B38 1.38848 B39 1.39208 B40 1.40008 B41 1.08383 B42 1.08409 B43 1.08381 B44 1.0842 B45 1.07954 B46 1.87475 B47 1.39698 B48 1.39236 B49 1.38868 B50 1.39187 B51 1.40064 B52 1.08169 B53 1.08381 B54 1.08357 B55 1.08361 B56 1.08111 A1 101.99803 A2 97.06586 A3 118.73552 A4 111.26416 A5 113.03969 A6 110.98943 A7 109.38507 A8 108.26856 A9 109.56396 A10 111.02895 A11 111.10522 A12 110.02827 A13 119.92736 A14 120.72464 A15 120.62545 A16 118.24515 A17 121.27972 A18 119.7581 A19 119.15832 A20 120.95648 A21 119.97976 A22 119.95308 A23 117.41495 A24 116.84587 A25 120.75419 A26 120.17814 A27 119.46534 A28 124.45674 A29 120.53791 A30 120.09896 A31 120.26852 A32 119.66761 A33 119.77474 A34 88.00165 A35 124.72262 A36 121.25191 A37 120.40199 A38 119.19292 A39 117.89634 A40 119.90551 A41 120.15679 A42 120.4452 A43 119.48339 A44 119.74926 A45 130.1249 A46 121.1897 A47 120.96464 A48 120.31221 A49 119.42326 A50 120.61202 A51 120.31101 A52 120.17351 A53 120.34232 A54 119.50142 A55 120.02316 D1 2.99611 D2 -128.67638 D3 -62.88377 D4 58.35151 D5 178.50963 D6 105.44575 D7 -118.24501 D8 -61.287 D9 58.56557 D10 179.38011 D11 121.66712 D12 -169.35878 D13 -179.03515 D14 0.04994 D15 0.00392 D16 11.755 D17 -1.29283 D18 -179.9499 D19 -179.85945 D20 -179.74106 D21 1.41452 D22 87.86713 D23 20.01236 D24 -177.78251 D25 -0.74024 D26 0.02253 D27 -158.42169 D28 -2.88582 D29 -179.17444 D30 -179.5246 D31 179.94897 D32 3.24479 D33 -178.89509 D34 14.54159 D35 178.99235 D36 0.0401 D37 -0.03674 D38 -166.4721 D39 0.89114 D40 179.90985 D41 179.86054 D42 179.94457 D43 -1.36851 D44 -84.74088 D45 -58.28739 D46 175.38674 D47 1.33816 D48 -1.47568 D49 116.27943 D50 2.19411 D51 -179.43859 D52 179.14158 D53 -179.07317 D54 -4.5795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 estimate D2E/DX2 ! ! R2 R(1,4) 2.0028 estimate D2E/DX2 ! ! R3 R(1,25) 1.8556 estimate D2E/DX2 ! ! R4 R(1,36) 1.9229 estimate D2E/DX2 ! ! R5 R(1,47) 1.8747 estimate D2E/DX2 ! ! R6 R(2,3) 1.4565 estimate D2E/DX2 ! ! R7 R(3,4) 1.5397 estimate D2E/DX2 ! ! R8 R(3,10) 1.5305 estimate D2E/DX2 ! ! R9 R(3,14) 1.5245 estimate D2E/DX2 ! ! R10 R(4,5) 1.5222 estimate D2E/DX2 ! ! R11 R(4,9) 1.0902 estimate D2E/DX2 ! ! R12 R(5,6) 1.0961 estimate D2E/DX2 ! ! R13 R(5,7) 1.0901 estimate D2E/DX2 ! ! R14 R(5,8) 1.0924 estimate D2E/DX2 ! ! R15 R(10,11) 1.0915 estimate D2E/DX2 ! ! R16 R(10,12) 1.0898 estimate D2E/DX2 ! ! R17 R(10,13) 1.0914 estimate D2E/DX2 ! ! R18 R(14,15) 1.3976 estimate D2E/DX2 ! ! R19 R(14,19) 1.3937 estimate D2E/DX2 ! ! R20 R(15,16) 1.3882 estimate D2E/DX2 ! ! R21 R(15,24) 1.0837 estimate D2E/DX2 ! ! R22 R(16,17) 1.3923 estimate D2E/DX2 ! ! R23 R(16,23) 1.0836 estimate D2E/DX2 ! ! R24 R(17,18) 1.3852 estimate D2E/DX2 ! ! R25 R(17,22) 1.0813 estimate D2E/DX2 ! ! R26 R(18,19) 1.3884 estimate D2E/DX2 ! ! R27 R(18,21) 1.9223 estimate D2E/DX2 ! ! R28 R(19,20) 1.0795 estimate D2E/DX2 ! ! R29 R(25,26) 1.3978 estimate D2E/DX2 ! ! R30 R(25,30) 1.395 estimate D2E/DX2 ! ! R31 R(26,27) 1.39 estimate D2E/DX2 ! ! R32 R(26,35) 1.0838 estimate D2E/DX2 ! ! R33 R(27,28) 1.3914 estimate D2E/DX2 ! ! R34 R(27,34) 1.0838 estimate D2E/DX2 ! ! R35 R(28,29) 1.3899 estimate D2E/DX2 ! ! R36 R(28,33) 1.0835 estimate D2E/DX2 ! ! R37 R(29,30) 1.3926 estimate D2E/DX2 ! ! R38 R(29,32) 1.0839 estimate D2E/DX2 ! ! R39 R(30,31) 1.0819 estimate D2E/DX2 ! ! R40 R(36,37) 1.398 estimate D2E/DX2 ! ! R41 R(36,41) 1.4001 estimate D2E/DX2 ! ! R42 R(37,38) 1.3947 estimate D2E/DX2 ! ! R43 R(37,46) 1.0795 estimate D2E/DX2 ! ! R44 R(38,39) 1.3885 estimate D2E/DX2 ! ! R45 R(38,45) 1.0842 estimate D2E/DX2 ! ! R46 R(39,40) 1.3921 estimate D2E/DX2 ! ! R47 R(39,44) 1.0838 estimate D2E/DX2 ! ! R48 R(40,41) 1.3892 estimate D2E/DX2 ! ! R49 R(40,43) 1.0841 estimate D2E/DX2 ! ! R50 R(41,42) 1.0838 estimate D2E/DX2 ! ! R51 R(47,48) 1.397 estimate D2E/DX2 ! ! R52 R(47,52) 1.4006 estimate D2E/DX2 ! ! R53 R(48,49) 1.3924 estimate D2E/DX2 ! ! R54 R(48,57) 1.0811 estimate D2E/DX2 ! ! R55 R(49,50) 1.3887 estimate D2E/DX2 ! ! R56 R(49,56) 1.0836 estimate D2E/DX2 ! ! R57 R(50,51) 1.3919 estimate D2E/DX2 ! ! R58 R(50,55) 1.0836 estimate D2E/DX2 ! ! R59 R(51,52) 1.389 estimate D2E/DX2 ! ! R60 R(51,54) 1.0838 estimate D2E/DX2 ! ! R61 R(52,53) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,4) 74.3771 estimate D2E/DX2 ! ! A2 A(2,1,25) 117.4149 estimate D2E/DX2 ! ! A3 A(2,1,36) 88.0017 estimate D2E/DX2 ! ! A4 A(2,1,47) 130.1249 estimate D2E/DX2 ! ! A5 A(4,1,25) 97.3299 estimate D2E/DX2 ! ! A6 A(4,1,36) 162.0462 estimate D2E/DX2 ! ! A7 A(4,1,47) 94.3444 estimate D2E/DX2 ! ! A8 A(25,1,36) 93.7936 estimate D2E/DX2 ! ! A9 A(25,1,47) 112.1108 estimate D2E/DX2 ! ! A10 A(36,1,47) 94.4639 estimate D2E/DX2 ! ! A11 A(1,2,3) 101.998 estimate D2E/DX2 ! ! A12 A(2,3,4) 97.0659 estimate D2E/DX2 ! ! A13 A(2,3,10) 108.2686 estimate D2E/DX2 ! ! A14 A(2,3,14) 110.0283 estimate D2E/DX2 ! ! A15 A(4,3,10) 116.7565 estimate D2E/DX2 ! ! A16 A(4,3,14) 113.9044 estimate D2E/DX2 ! ! A17 A(10,3,14) 109.8714 estimate D2E/DX2 ! ! A18 A(1,4,3) 86.4509 estimate D2E/DX2 ! ! A19 A(1,4,5) 123.1362 estimate D2E/DX2 ! ! A20 A(1,4,9) 108.0761 estimate D2E/DX2 ! ! A21 A(3,4,5) 118.7355 estimate D2E/DX2 ! ! A22 A(3,4,9) 109.3851 estimate D2E/DX2 ! ! A23 A(5,4,9) 108.9764 estimate D2E/DX2 ! ! A24 A(4,5,6) 111.2642 estimate D2E/DX2 ! ! A25 A(4,5,7) 113.0397 estimate D2E/DX2 ! ! A26 A(4,5,8) 110.9894 estimate D2E/DX2 ! ! A27 A(6,5,7) 107.6238 estimate D2E/DX2 ! ! A28 A(6,5,8) 106.6595 estimate D2E/DX2 ! ! A29 A(7,5,8) 106.9449 estimate D2E/DX2 ! ! A30 A(3,10,11) 109.564 estimate D2E/DX2 ! ! A31 A(3,10,12) 111.0289 estimate D2E/DX2 ! ! A32 A(3,10,13) 111.1052 estimate D2E/DX2 ! ! A33 A(11,10,12) 108.5199 estimate D2E/DX2 ! ! A34 A(11,10,13) 108.0629 estimate D2E/DX2 ! ! A35 A(12,10,13) 108.4731 estimate D2E/DX2 ! ! A36 A(3,14,15) 119.9274 estimate D2E/DX2 ! ! A37 A(3,14,19) 121.2797 estimate D2E/DX2 ! ! A38 A(15,14,19) 118.7838 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.7246 estimate D2E/DX2 ! ! A40 A(14,15,24) 119.9531 estimate D2E/DX2 ! ! A41 A(16,15,24) 119.3208 estimate D2E/DX2 ! ! A42 A(15,16,17) 120.6254 estimate D2E/DX2 ! ! A43 A(15,16,23) 119.9798 estimate D2E/DX2 ! ! A44 A(17,16,23) 119.3945 estimate D2E/DX2 ! ! A45 A(16,17,18) 118.2452 estimate D2E/DX2 ! ! A46 A(16,17,22) 120.9565 estimate D2E/DX2 ! ! A47 A(18,17,22) 120.7982 estimate D2E/DX2 ! ! A48 A(17,18,19) 121.8972 estimate D2E/DX2 ! ! A49 A(17,18,21) 119.1583 estimate D2E/DX2 ! ! A50 A(19,18,21) 118.9445 estimate D2E/DX2 ! ! A51 A(14,19,18) 119.7236 estimate D2E/DX2 ! ! A52 A(14,19,20) 119.7581 estimate D2E/DX2 ! ! A53 A(18,19,20) 120.5174 estimate D2E/DX2 ! ! A54 A(1,25,26) 116.8459 estimate D2E/DX2 ! ! A55 A(1,25,30) 124.4567 estimate D2E/DX2 ! ! A56 A(26,25,30) 118.6794 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.7542 estimate D2E/DX2 ! ! A58 A(25,26,35) 119.7747 estimate D2E/DX2 ! ! A59 A(27,26,35) 119.4632 estimate D2E/DX2 ! ! A60 A(26,27,28) 120.1781 estimate D2E/DX2 ! ! A61 A(26,27,34) 119.6676 estimate D2E/DX2 ! ! A62 A(28,27,34) 120.1506 estimate D2E/DX2 ! ! A63 A(27,28,29) 119.4653 estimate D2E/DX2 ! ! A64 A(27,28,33) 120.2685 estimate D2E/DX2 ! ! A65 A(29,28,33) 120.2646 estimate D2E/DX2 ! ! A66 A(28,29,30) 120.3648 estimate D2E/DX2 ! ! A67 A(28,29,32) 120.099 estimate D2E/DX2 ! ! A68 A(30,29,32) 119.5361 estimate D2E/DX2 ! ! A69 A(25,30,29) 120.5505 estimate D2E/DX2 ! ! A70 A(25,30,31) 120.5379 estimate D2E/DX2 ! ! A71 A(29,30,31) 118.9 estimate D2E/DX2 ! ! A72 A(1,36,37) 124.7226 estimate D2E/DX2 ! ! A73 A(1,36,41) 117.8963 estimate D2E/DX2 ! ! A74 A(37,36,41) 117.3737 estimate D2E/DX2 ! ! A75 A(36,37,38) 121.2519 estimate D2E/DX2 ! ! A76 A(36,37,46) 119.7493 estimate D2E/DX2 ! ! A77 A(38,37,46) 118.9979 estimate D2E/DX2 ! ! A78 A(37,38,39) 120.402 estimate D2E/DX2 ! ! A79 A(37,38,45) 119.4834 estimate D2E/DX2 ! ! A80 A(39,38,45) 120.1146 estimate D2E/DX2 ! ! A81 A(38,39,40) 119.1929 estimate D2E/DX2 ! ! A82 A(38,39,44) 120.4452 estimate D2E/DX2 ! ! A83 A(40,39,44) 120.3618 estimate D2E/DX2 ! ! A84 A(39,40,41) 120.0876 estimate D2E/DX2 ! ! A85 A(39,40,43) 120.1568 estimate D2E/DX2 ! ! A86 A(41,40,43) 119.7556 estimate D2E/DX2 ! ! A87 A(36,41,40) 121.6919 estimate D2E/DX2 ! ! A88 A(36,41,42) 119.9055 estimate D2E/DX2 ! ! A89 A(40,41,42) 118.4026 estimate D2E/DX2 ! ! A90 A(1,47,48) 121.1897 estimate D2E/DX2 ! ! A91 A(1,47,52) 120.612 estimate D2E/DX2 ! ! A92 A(48,47,52) 117.9835 estimate D2E/DX2 ! ! A93 A(47,48,49) 120.9646 estimate D2E/DX2 ! ! A94 A(47,48,57) 120.0232 estimate D2E/DX2 ! ! A95 A(49,48,57) 119.0122 estimate D2E/DX2 ! ! A96 A(48,49,50) 120.3122 estimate D2E/DX2 ! ! A97 A(48,49,56) 119.5014 estimate D2E/DX2 ! ! A98 A(50,49,56) 120.1851 estimate D2E/DX2 ! ! A99 A(49,50,51) 119.4233 estimate D2E/DX2 ! ! A100 A(49,50,55) 120.3423 estimate D2E/DX2 ! ! A101 A(51,50,55) 120.2315 estimate D2E/DX2 ! ! A102 A(50,51,52) 120.1107 estimate D2E/DX2 ! ! A103 A(50,51,54) 120.1735 estimate D2E/DX2 ! ! A104 A(52,51,54) 119.7087 estimate D2E/DX2 ! ! A105 A(47,52,51) 121.1423 estimate D2E/DX2 ! ! A106 A(47,52,53) 120.311 estimate D2E/DX2 ! ! A107 A(51,52,53) 118.545 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -2.3731 estimate D2E/DX2 ! ! D2 D(25,1,2,3) 87.8671 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -178.8951 estimate D2E/DX2 ! ! D4 D(47,1,2,3) -84.7409 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 2.2 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 124.5271 estimate D2E/DX2 ! ! D7 D(2,1,4,9) -107.043 estimate D2E/DX2 ! ! D8 D(25,1,4,3) -114.2914 estimate D2E/DX2 ! ! D9 D(25,1,4,5) 8.0357 estimate D2E/DX2 ! ! D10 D(25,1,4,9) 136.4656 estimate D2E/DX2 ! ! D11 D(36,1,4,3) 13.5434 estimate D2E/DX2 ! ! D12 D(36,1,4,5) 135.8705 estimate D2E/DX2 ! ! D13 D(36,1,4,9) -95.6996 estimate D2E/DX2 ! ! D14 D(47,1,4,3) 132.7313 estimate D2E/DX2 ! ! D15 D(47,1,4,5) -104.9416 estimate D2E/DX2 ! ! D16 D(47,1,4,9) 23.4883 estimate D2E/DX2 ! ! D17 D(2,1,25,26) 20.0124 estimate D2E/DX2 ! ! D18 D(2,1,25,30) -158.4217 estimate D2E/DX2 ! ! D19 D(4,1,25,26) 96.1756 estimate D2E/DX2 ! ! D20 D(4,1,25,30) -82.2584 estimate D2E/DX2 ! ! D21 D(36,1,25,26) -69.7025 estimate D2E/DX2 ! ! D22 D(36,1,25,30) 111.8634 estimate D2E/DX2 ! ! D23 D(47,1,25,26) -166.0831 estimate D2E/DX2 ! ! D24 D(47,1,25,30) 15.4828 estimate D2E/DX2 ! ! D25 D(2,1,36,37) 14.5416 estimate D2E/DX2 ! ! D26 D(2,1,36,41) -166.4721 estimate D2E/DX2 ! ! D27 D(4,1,36,37) 3.6158 estimate D2E/DX2 ! ! D28 D(4,1,36,41) -177.3979 estimate D2E/DX2 ! ! D29 D(25,1,36,37) 131.8906 estimate D2E/DX2 ! ! D30 D(25,1,36,41) -49.1231 estimate D2E/DX2 ! ! D31 D(47,1,36,37) -115.5556 estimate D2E/DX2 ! ! D32 D(47,1,36,41) 63.4307 estimate D2E/DX2 ! ! D33 D(2,1,47,48) -58.2874 estimate D2E/DX2 ! ! D34 D(2,1,47,52) 116.2794 estimate D2E/DX2 ! ! D35 D(4,1,47,48) -131.4783 estimate D2E/DX2 ! ! D36 D(4,1,47,52) 43.0885 estimate D2E/DX2 ! ! D37 D(25,1,47,48) 128.7937 estimate D2E/DX2 ! ! D38 D(25,1,47,52) -56.6395 estimate D2E/DX2 ! ! D39 D(36,1,47,48) 32.8617 estimate D2E/DX2 ! ! D40 D(36,1,47,52) -152.5715 estimate D2E/DX2 ! ! D41 D(1,2,3,4) 2.9961 estimate D2E/DX2 ! ! D42 D(1,2,3,10) -118.245 estimate D2E/DX2 ! ! D43 D(1,2,3,14) 121.6671 estimate D2E/DX2 ! ! D44 D(2,3,4,1) -2.4771 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -128.6764 estimate D2E/DX2 ! ! D46 D(2,3,4,9) 105.4457 estimate D2E/DX2 ! ! D47 D(10,3,4,1) 112.1204 estimate D2E/DX2 ! ! D48 D(10,3,4,5) -14.0789 estimate D2E/DX2 ! ! D49 D(10,3,4,9) -139.9568 estimate D2E/DX2 ! ! D50 D(14,3,4,1) -118.0985 estimate D2E/DX2 ! ! D51 D(14,3,4,5) 115.7022 estimate D2E/DX2 ! ! D52 D(14,3,4,9) -10.1757 estimate D2E/DX2 ! ! D53 D(2,3,10,11) -61.287 estimate D2E/DX2 ! ! D54 D(2,3,10,12) 58.5656 estimate D2E/DX2 ! ! D55 D(2,3,10,13) 179.3801 estimate D2E/DX2 ! ! D56 D(4,3,10,11) -169.4371 estimate D2E/DX2 ! ! D57 D(4,3,10,12) -49.5846 estimate D2E/DX2 ! ! D58 D(4,3,10,13) 71.23 estimate D2E/DX2 ! ! D59 D(14,3,10,11) 58.8989 estimate D2E/DX2 ! ! D60 D(14,3,10,12) 178.7515 estimate D2E/DX2 ! ! D61 D(14,3,10,13) -60.4339 estimate D2E/DX2 ! ! D62 D(2,3,14,15) -169.3588 estimate D2E/DX2 ! ! D63 D(2,3,14,19) 11.755 estimate D2E/DX2 ! ! D64 D(4,3,14,15) -61.6137 estimate D2E/DX2 ! ! D65 D(4,3,14,19) 119.5001 estimate D2E/DX2 ! ! D66 D(10,3,14,15) 71.5288 estimate D2E/DX2 ! ! D67 D(10,3,14,19) -107.3574 estimate D2E/DX2 ! ! D68 D(1,4,5,6) -168.763 estimate D2E/DX2 ! ! D69 D(1,4,5,7) -47.5277 estimate D2E/DX2 ! ! D70 D(1,4,5,8) 72.6304 estimate D2E/DX2 ! ! D71 D(3,4,5,6) -62.8838 estimate D2E/DX2 ! ! D72 D(3,4,5,7) 58.3515 estimate D2E/DX2 ! ! D73 D(3,4,5,8) 178.5096 estimate D2E/DX2 ! ! D74 D(9,4,5,6) 63.19 estimate D2E/DX2 ! ! D75 D(9,4,5,7) -175.5748 estimate D2E/DX2 ! ! D76 D(9,4,5,8) -55.4167 estimate D2E/DX2 ! ! D77 D(3,14,15,16) -179.0351 estimate D2E/DX2 ! ! D78 D(3,14,15,24) 1.4145 estimate D2E/DX2 ! ! D79 D(19,14,15,16) -0.1212 estimate D2E/DX2 ! ! D80 D(19,14,15,24) -179.6715 estimate D2E/DX2 ! ! D81 D(3,14,19,18) 179.0378 estimate D2E/DX2 ! ! D82 D(3,14,19,20) -1.2928 estimate D2E/DX2 ! ! D83 D(15,14,19,18) 0.1391 estimate D2E/DX2 ! ! D84 D(15,14,19,20) 179.8085 estimate D2E/DX2 ! ! D85 D(14,15,16,17) 0.0499 estimate D2E/DX2 ! ! D86 D(14,15,16,23) -179.7411 estimate D2E/DX2 ! ! D87 D(24,15,16,17) 179.6031 estimate D2E/DX2 ! ! D88 D(24,15,16,23) -0.1879 estimate D2E/DX2 ! ! D89 D(15,16,17,18) 0.0039 estimate D2E/DX2 ! ! D90 D(15,16,17,22) -179.8594 estimate D2E/DX2 ! ! D91 D(23,16,17,18) 179.7961 estimate D2E/DX2 ! ! D92 D(23,16,17,22) -0.0672 estimate D2E/DX2 ! ! D93 D(16,17,18,19) 0.0158 estimate D2E/DX2 ! ! D94 D(16,17,18,21) -179.9499 estimate D2E/DX2 ! ! D95 D(22,17,18,19) 179.8794 estimate D2E/DX2 ! ! D96 D(22,17,18,21) -0.0863 estimate D2E/DX2 ! ! D97 D(17,18,19,14) -0.0888 estimate D2E/DX2 ! ! D98 D(17,18,19,20) -179.7556 estimate D2E/DX2 ! ! D99 D(21,18,19,14) 179.877 estimate D2E/DX2 ! ! D100 D(21,18,19,20) 0.2102 estimate D2E/DX2 ! ! D101 D(1,25,26,27) -177.7825 estimate D2E/DX2 ! ! D102 D(1,25,26,35) 3.2448 estimate D2E/DX2 ! ! D103 D(30,25,26,27) 0.7457 estimate D2E/DX2 ! ! D104 D(30,25,26,35) -178.227 estimate D2E/DX2 ! ! D105 D(1,25,30,29) 178.3623 estimate D2E/DX2 ! ! D106 D(1,25,30,31) -2.8858 estimate D2E/DX2 ! ! D107 D(26,25,30,29) -0.0451 estimate D2E/DX2 ! ! D108 D(26,25,30,31) 178.7068 estimate D2E/DX2 ! ! D109 D(25,26,27,28) -0.7402 estimate D2E/DX2 ! ! D110 D(25,26,27,34) 179.949 estimate D2E/DX2 ! ! D111 D(35,26,27,28) 178.2356 estimate D2E/DX2 ! ! D112 D(35,26,27,34) -1.0752 estimate D2E/DX2 ! ! D113 D(26,27,28,29) 0.0225 estimate D2E/DX2 ! ! D114 D(26,27,28,33) -179.5246 estimate D2E/DX2 ! ! D115 D(34,27,28,29) 179.33 estimate D2E/DX2 ! ! D116 D(34,27,28,33) -0.2172 estimate D2E/DX2 ! ! D117 D(27,28,29,30) 0.6752 estimate D2E/DX2 ! ! D118 D(27,28,29,32) -179.1744 estimate D2E/DX2 ! ! D119 D(33,28,29,30) -179.7776 estimate D2E/DX2 ! ! D120 D(33,28,29,32) 0.3727 estimate D2E/DX2 ! ! D121 D(28,29,30,25) -0.6658 estimate D2E/DX2 ! ! D122 D(28,29,30,31) -179.4379 estimate D2E/DX2 ! ! D123 D(32,29,30,25) 179.1847 estimate D2E/DX2 ! ! D124 D(32,29,30,31) 0.4126 estimate D2E/DX2 ! ! D125 D(1,36,37,38) 178.9923 estimate D2E/DX2 ! ! D126 D(1,36,37,46) -1.3685 estimate D2E/DX2 ! ! D127 D(41,36,37,38) 0.0012 estimate D2E/DX2 ! ! D128 D(41,36,37,46) 179.6404 estimate D2E/DX2 ! ! D129 D(1,36,41,40) -179.1079 estimate D2E/DX2 ! ! D130 D(1,36,41,42) 0.8911 estimate D2E/DX2 ! ! D131 D(37,36,41,40) -0.0461 estimate D2E/DX2 ! ! D132 D(37,36,41,42) 179.9529 estimate D2E/DX2 ! ! D133 D(36,37,38,39) 0.0401 estimate D2E/DX2 ! ! D134 D(36,37,38,45) 179.9446 estimate D2E/DX2 ! ! D135 D(46,37,38,39) -179.6017 estimate D2E/DX2 ! ! D136 D(46,37,38,45) 0.3028 estimate D2E/DX2 ! ! D137 D(37,38,39,40) -0.0367 estimate D2E/DX2 ! ! D138 D(37,38,39,44) 179.8605 estimate D2E/DX2 ! ! D139 D(45,38,39,40) -179.9406 estimate D2E/DX2 ! ! D140 D(45,38,39,44) -0.0433 estimate D2E/DX2 ! ! D141 D(38,39,40,41) -0.0074 estimate D2E/DX2 ! ! D142 D(38,39,40,43) 179.9099 estimate D2E/DX2 ! ! D143 D(44,39,40,41) -179.9047 estimate D2E/DX2 ! ! D144 D(44,39,40,43) 0.0125 estimate D2E/DX2 ! ! D145 D(39,40,41,36) 0.0499 estimate D2E/DX2 ! ! D146 D(39,40,41,42) -179.9492 estimate D2E/DX2 ! ! D147 D(43,40,41,36) -179.8677 estimate D2E/DX2 ! ! D148 D(43,40,41,42) 0.1333 estimate D2E/DX2 ! ! D149 D(1,47,48,49) 175.3867 estimate D2E/DX2 ! ! D150 D(1,47,48,57) -4.5795 estimate D2E/DX2 ! ! D151 D(52,47,48,49) 0.6814 estimate D2E/DX2 ! ! D152 D(52,47,48,57) -179.2848 estimate D2E/DX2 ! ! D153 D(1,47,52,51) -177.3281 estimate D2E/DX2 ! ! D154 D(1,47,52,53) 2.1941 estimate D2E/DX2 ! ! D155 D(48,47,52,51) -2.5908 estimate D2E/DX2 ! ! D156 D(48,47,52,53) 176.9314 estimate D2E/DX2 ! ! D157 D(47,48,49,50) 1.3382 estimate D2E/DX2 ! ! D158 D(47,48,49,56) -179.0732 estimate D2E/DX2 ! ! D159 D(57,48,49,50) -178.6953 estimate D2E/DX2 ! ! D160 D(57,48,49,56) 0.8934 estimate D2E/DX2 ! ! D161 D(48,49,50,51) -1.4757 estimate D2E/DX2 ! ! D162 D(48,49,50,55) 179.1416 estimate D2E/DX2 ! ! D163 D(56,49,50,51) 178.9385 estimate D2E/DX2 ! ! D164 D(56,49,50,55) -0.4443 estimate D2E/DX2 ! ! D165 D(49,50,51,52) -0.4126 estimate D2E/DX2 ! ! D166 D(49,50,51,54) -179.4386 estimate D2E/DX2 ! ! D167 D(55,50,51,52) 178.9709 estimate D2E/DX2 ! ! D168 D(55,50,51,54) -0.0551 estimate D2E/DX2 ! ! D169 D(50,51,52,47) 2.4873 estimate D2E/DX2 ! ! D170 D(50,51,52,53) -177.0431 estimate D2E/DX2 ! ! D171 D(54,51,52,47) -178.4821 estimate D2E/DX2 ! ! D172 D(54,51,52,53) 1.9875 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= 342 maximum allowed number of steps= 342. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.224314 -0.132384 0.015622 2 8 0 -0.049958 -0.347233 -1.073137 3 6 0 -0.528311 -1.677008 -0.720767 4 6 0 0.428823 -1.915485 0.461441 5 6 0 1.240166 -3.202881 0.497955 6 1 0 0.588546 -4.081631 0.565474 7 1 0 1.877079 -3.330759 -0.377464 8 1 0 1.893109 -3.229191 1.373304 9 1 0 -0.120752 -1.816143 1.397672 10 6 0 -0.357868 -2.586781 -1.939652 11 1 0 -0.955425 -2.203050 -2.768581 12 1 0 0.684711 -2.627718 -2.254351 13 1 0 -0.693569 -3.602243 -1.722124 14 6 0 -1.998463 -1.614438 -0.322397 15 6 0 -2.609372 -2.725322 0.265767 16 6 0 -3.952120 -2.693369 0.616780 17 6 0 -4.717901 -1.553209 0.388676 18 6 0 -4.104237 -0.457486 -0.195694 19 6 0 -2.762818 -0.472128 -0.553405 20 1 0 -2.306131 0.396075 -1.004050 21 35 0 -5.136594 1.131068 -0.521242 22 1 0 -5.763644 -1.521672 0.662020 23 1 0 -4.412517 -3.560177 1.075993 24 1 0 -2.031545 -3.621605 0.458841 25 6 0 2.899586 -0.742460 -0.498703 26 6 0 3.107637 -0.937500 -1.867143 27 6 0 4.316681 -1.435883 -2.338372 28 6 0 5.344692 -1.733484 -1.449238 29 6 0 5.152016 -1.528780 -0.088090 30 6 0 3.935779 -1.043160 0.385546 31 1 0 3.814717 -0.883956 1.448781 32 1 0 5.950487 -1.744483 0.612403 33 1 0 6.290358 -2.114759 -1.815617 34 1 0 4.458679 -1.580985 -3.402944 35 1 0 2.325032 -0.682551 -2.572231 36 6 0 1.487514 1.615559 -0.741422 37 6 0 0.568429 2.273771 -1.563841 38 6 0 0.825488 3.552526 -2.057602 39 6 0 2.010277 4.203249 -1.740244 40 6 0 2.938056 3.564048 -0.922609 41 6 0 2.674832 2.290692 -0.433703 42 1 0 3.415778 1.818865 0.201174 43 1 0 3.868847 4.057086 -0.666108 44 1 0 2.211751 5.196075 -2.125398 45 1 0 0.092864 4.036070 -2.693952 46 1 0 -0.357175 1.786217 -1.830203 47 6 0 1.208965 0.477217 1.788423 48 6 0 0.697869 1.735278 2.116456 49 6 0 0.600940 2.145357 3.443520 50 6 0 1.039211 1.315724 4.467265 51 6 0 1.547915 0.057714 4.157517 52 6 0 1.606966 -0.363839 2.835328 53 1 0 1.961543 -1.364332 2.627140 54 1 0 1.884938 -0.603246 4.947580 55 1 0 0.976802 1.640009 5.499286 56 1 0 0.186802 3.120319 3.671867 57 1 0 0.369966 2.406498 1.334960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670315 0.0812969 0.0760901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.9321292696 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.19D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.89D-07 NBFU= 1018 ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2262 2168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2499 1010. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -4073.67520504 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0021 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82228 -77.13425 -62.47651 -56.29628 -56.29250 Alpha occ. eigenvalues -- -56.29239 -19.13048 -10.23945 -10.23573 -10.19379 Alpha occ. eigenvalues -- -10.18936 -10.18904 -10.18761 -10.18687 -10.18551 Alpha occ. eigenvalues -- -10.18526 -10.18320 -10.18259 -10.18259 -10.18250 Alpha occ. eigenvalues -- -10.18225 -10.18176 -10.18137 -10.18109 -10.18027 Alpha occ. eigenvalues -- -10.18027 -10.17321 -10.17244 -10.17162 -10.17105 Alpha occ. eigenvalues -- -10.16948 -10.16884 -10.16387 -10.16250 -10.16111 Alpha occ. eigenvalues -- -8.69488 -6.61499 -6.52569 -6.51359 -6.51328 Alpha occ. eigenvalues -- -4.77807 -4.77731 -4.77416 -2.63613 -2.63258 Alpha occ. eigenvalues -- -2.63241 -2.62273 -2.62271 -1.03928 -0.88489 Alpha occ. eigenvalues -- -0.87186 -0.86677 -0.85607 -0.81966 -0.79280 Alpha occ. eigenvalues -- -0.78423 -0.76198 -0.75883 -0.75743 -0.75538 Alpha occ. eigenvalues -- -0.74639 -0.74291 -0.73580 -0.72473 -0.66692 Alpha occ. eigenvalues -- -0.65973 -0.62159 -0.61668 -0.61574 -0.61221 Alpha occ. eigenvalues -- -0.60845 -0.60352 -0.59854 -0.57780 -0.54295 Alpha occ. eigenvalues -- -0.53290 -0.52981 -0.51662 -0.51000 -0.49114 Alpha occ. eigenvalues -- -0.48282 -0.47072 -0.46621 -0.46355 -0.46037 Alpha occ. eigenvalues -- -0.45688 -0.45146 -0.44820 -0.44747 -0.44630 Alpha occ. eigenvalues -- -0.43320 -0.43027 -0.42736 -0.42223 -0.42080 Alpha occ. eigenvalues -- -0.41732 -0.41123 -0.40258 -0.39235 -0.39092 Alpha occ. eigenvalues -- -0.38786 -0.38465 -0.37868 -0.37514 -0.36894 Alpha occ. eigenvalues -- -0.36700 -0.36108 -0.35680 -0.35398 -0.34895 Alpha occ. eigenvalues -- -0.34509 -0.34166 -0.32706 -0.31978 -0.31334 Alpha occ. eigenvalues -- -0.30079 -0.29581 -0.27532 -0.26936 -0.26698 Alpha occ. eigenvalues -- -0.26580 -0.26522 -0.25624 -0.25257 -0.24525 Alpha occ. eigenvalues -- -0.22908 Alpha virt. eigenvalues -- -0.04140 -0.03363 -0.02937 -0.02788 -0.02390 Alpha virt. eigenvalues -- -0.02319 -0.01851 -0.01794 -0.00730 -0.00565 Alpha virt. eigenvalues -- 0.00363 0.00643 0.00794 0.01759 0.01954 Alpha virt. eigenvalues -- 0.02346 0.02793 0.03085 0.03194 0.03529 Alpha virt. eigenvalues -- 0.03896 0.04091 0.04626 0.04778 0.04801 Alpha virt. eigenvalues -- 0.05176 0.05503 0.05889 0.06108 0.06222 Alpha virt. eigenvalues -- 0.06530 0.07071 0.07304 0.07503 0.07671 Alpha virt. eigenvalues -- 0.07962 0.08167 0.08327 0.08481 0.08812 Alpha virt. eigenvalues -- 0.09118 0.09312 0.09617 0.09669 0.09900 Alpha virt. eigenvalues -- 0.10093 0.10320 0.10885 0.11318 0.11431 Alpha virt. eigenvalues -- 0.11474 0.11830 0.11919 0.12250 0.12370 Alpha virt. eigenvalues -- 0.12475 0.12683 0.13020 0.13273 0.13497 Alpha virt. eigenvalues -- 0.13665 0.13848 0.14184 0.14592 0.14789 Alpha virt. eigenvalues -- 0.14949 0.15233 0.15561 0.15591 0.15958 Alpha virt. eigenvalues -- 0.16130 0.16269 0.16418 0.16653 0.16901 Alpha virt. eigenvalues -- 0.17199 0.17431 0.17610 0.17657 0.17795 Alpha virt. eigenvalues -- 0.18070 0.18302 0.18448 0.18677 0.18778 Alpha virt. eigenvalues -- 0.18920 0.19096 0.19258 0.19492 0.19632 Alpha virt. eigenvalues -- 0.19773 0.19957 0.20082 0.20297 0.20629 Alpha virt. eigenvalues -- 0.20749 0.20756 0.20990 0.21205 0.21598 Alpha virt. eigenvalues -- 0.21717 0.21802 0.22083 0.22337 0.22478 Alpha virt. eigenvalues -- 0.22759 0.22805 0.23166 0.23311 0.23532 Alpha virt. eigenvalues -- 0.23661 0.23758 0.24189 0.24403 0.24680 Alpha virt. eigenvalues -- 0.24848 0.25153 0.25294 0.25324 0.25427 Alpha virt. eigenvalues -- 0.25642 0.26245 0.26279 0.26682 0.26832 Alpha virt. eigenvalues -- 0.26967 0.27266 0.27339 0.27567 0.27802 Alpha virt. eigenvalues -- 0.27980 0.28278 0.28410 0.28645 0.28777 Alpha virt. eigenvalues -- 0.28984 0.29407 0.29447 0.29672 0.30062 Alpha virt. eigenvalues -- 0.30229 0.30499 0.30619 0.31068 0.31307 Alpha virt. eigenvalues -- 0.31778 0.31926 0.32008 0.32220 0.32588 Alpha virt. eigenvalues -- 0.32953 0.33044 0.33210 0.33585 0.34009 Alpha virt. eigenvalues -- 0.34569 0.34774 0.34986 0.35278 0.35461 Alpha virt. eigenvalues -- 0.35749 0.35956 0.36494 0.36824 0.37196 Alpha virt. eigenvalues -- 0.37446 0.37642 0.37974 0.38318 0.38912 Alpha virt. eigenvalues -- 0.39173 0.39976 0.40495 0.41043 0.41218 Alpha virt. eigenvalues -- 0.41449 0.41946 0.42658 0.43296 0.43576 Alpha virt. eigenvalues -- 0.43787 0.44298 0.44809 0.45164 0.45884 Alpha virt. eigenvalues -- 0.46443 0.46975 0.47513 0.47969 0.48163 Alpha virt. eigenvalues -- 0.48893 0.49381 0.49811 0.49893 0.50429 Alpha virt. eigenvalues -- 0.50869 0.51057 0.51231 0.51728 0.51853 Alpha virt. eigenvalues -- 0.51955 0.52342 0.52400 0.52865 0.52980 Alpha virt. eigenvalues -- 0.53237 0.53510 0.53811 0.54204 0.54500 Alpha virt. eigenvalues -- 0.54895 0.55270 0.55575 0.56014 0.56320 Alpha virt. eigenvalues -- 0.56787 0.57077 0.57386 0.57720 0.57776 Alpha virt. eigenvalues -- 0.58201 0.58834 0.59241 0.59636 0.59709 Alpha virt. eigenvalues -- 0.60195 0.60332 0.60776 0.60979 0.61157 Alpha virt. eigenvalues -- 0.61615 0.61917 0.62093 0.62377 0.62553 Alpha virt. eigenvalues -- 0.63183 0.63720 0.64056 0.64305 0.64557 Alpha virt. eigenvalues -- 0.64665 0.64876 0.65010 0.65392 0.65595 Alpha virt. eigenvalues -- 0.65902 0.66127 0.66465 0.66757 0.66873 Alpha virt. eigenvalues -- 0.67144 0.67187 0.67608 0.67663 0.68085 Alpha virt. eigenvalues -- 0.68420 0.68544 0.68953 0.69167 0.69498 Alpha virt. eigenvalues -- 0.69793 0.70004 0.70462 0.70688 0.71256 Alpha virt. eigenvalues -- 0.71476 0.71713 0.71969 0.72035 0.72694 Alpha virt. eigenvalues -- 0.72850 0.73117 0.73582 0.73819 0.74090 Alpha virt. eigenvalues -- 0.74272 0.74593 0.75224 0.75269 0.75551 Alpha virt. eigenvalues -- 0.75950 0.76310 0.77055 0.77147 0.77431 Alpha virt. eigenvalues -- 0.77561 0.77833 0.78362 0.78606 0.78916 Alpha virt. eigenvalues -- 0.79308 0.79584 0.79722 0.80086 0.80163 Alpha virt. eigenvalues -- 0.80432 0.80731 0.80759 0.81089 0.81357 Alpha virt. eigenvalues -- 0.81444 0.81785 0.82166 0.82306 0.82413 Alpha virt. eigenvalues -- 0.82764 0.83287 0.83486 0.83818 0.84184 Alpha virt. eigenvalues -- 0.84190 0.84360 0.84746 0.84878 0.85020 Alpha virt. eigenvalues -- 0.85620 0.86081 0.86253 0.86487 0.86998 Alpha virt. eigenvalues -- 0.87195 0.87389 0.87751 0.88372 0.89136 Alpha virt. eigenvalues -- 0.89582 0.89960 0.90327 0.90620 0.91082 Alpha virt. eigenvalues -- 0.91488 0.92760 0.93303 0.93876 0.94020 Alpha virt. eigenvalues -- 0.94459 0.94772 0.95601 0.95873 0.96751 Alpha virt. eigenvalues -- 0.97215 0.97790 0.98854 0.99196 0.99718 Alpha virt. eigenvalues -- 1.00489 1.01261 1.02093 1.02436 1.02690 Alpha virt. eigenvalues -- 1.03304 1.04035 1.04540 1.05114 1.05621 Alpha virt. eigenvalues -- 1.05692 1.06338 1.07733 1.07875 1.08055 Alpha virt. eigenvalues -- 1.09749 1.09829 1.10089 1.10539 1.11850 Alpha virt. eigenvalues -- 1.12565 1.13283 1.14428 1.14738 1.15270 Alpha virt. eigenvalues -- 1.15765 1.16638 1.17301 1.17394 1.17724 Alpha virt. eigenvalues -- 1.18136 1.18700 1.19125 1.19462 1.20628 Alpha virt. eigenvalues -- 1.20949 1.21222 1.22544 1.22695 1.23374 Alpha virt. eigenvalues -- 1.23922 1.24489 1.24945 1.25342 1.25692 Alpha virt. eigenvalues -- 1.25860 1.26109 1.27175 1.27848 1.28871 Alpha virt. eigenvalues -- 1.29286 1.29402 1.30501 1.30634 1.31188 Alpha virt. eigenvalues -- 1.31597 1.32040 1.32471 1.32504 1.33018 Alpha virt. eigenvalues -- 1.33231 1.33614 1.33781 1.34660 1.34888 Alpha virt. eigenvalues -- 1.35328 1.35592 1.35781 1.36120 1.36250 Alpha virt. eigenvalues -- 1.36782 1.37342 1.37372 1.37888 1.38225 Alpha virt. eigenvalues -- 1.38792 1.39337 1.39548 1.40095 1.40328 Alpha virt. eigenvalues -- 1.40810 1.41580 1.41988 1.42553 1.42715 Alpha virt. eigenvalues -- 1.43696 1.44352 1.44913 1.46616 1.47050 Alpha virt. eigenvalues -- 1.47853 1.48518 1.49298 1.49867 1.50186 Alpha virt. eigenvalues -- 1.50747 1.51244 1.52336 1.52633 1.53658 Alpha virt. eigenvalues -- 1.54048 1.54776 1.55386 1.55994 1.56243 Alpha virt. eigenvalues -- 1.56845 1.57201 1.57440 1.57537 1.57937 Alpha virt. eigenvalues -- 1.58569 1.58804 1.59663 1.60256 1.60702 Alpha virt. eigenvalues -- 1.61229 1.61421 1.61842 1.62437 1.63999 Alpha virt. eigenvalues -- 1.64156 1.64587 1.65087 1.65742 1.67096 Alpha virt. eigenvalues -- 1.67356 1.68068 1.68903 1.69366 1.69652 Alpha virt. eigenvalues -- 1.70824 1.72099 1.73246 1.73398 1.74084 Alpha virt. eigenvalues -- 1.75607 1.76053 1.78578 1.79341 1.79948 Alpha virt. eigenvalues -- 1.80285 1.81188 1.81759 1.82487 1.83341 Alpha virt. eigenvalues -- 1.84793 1.86070 1.86256 1.86360 1.87630 Alpha virt. eigenvalues -- 1.88725 1.89452 1.89860 1.90762 1.91638 Alpha virt. eigenvalues -- 1.92348 1.93278 1.94149 1.95634 1.95923 Alpha virt. eigenvalues -- 1.96725 1.99247 2.00046 2.00283 2.01112 Alpha virt. eigenvalues -- 2.01537 2.01935 2.03208 2.03320 2.03876 Alpha virt. eigenvalues -- 2.05703 2.05882 2.08954 2.10001 2.11732 Alpha virt. eigenvalues -- 2.13117 2.13645 2.13899 2.15431 2.16603 Alpha virt. eigenvalues -- 2.17239 2.18431 2.19340 2.21787 2.23549 Alpha virt. eigenvalues -- 2.25228 2.25858 2.26194 2.26901 2.28028 Alpha virt. eigenvalues -- 2.28744 2.29518 2.31155 2.31703 2.33737 Alpha virt. eigenvalues -- 2.33955 2.34548 2.35189 2.35740 2.37236 Alpha virt. eigenvalues -- 2.38737 2.38873 2.39367 2.40553 2.41044 Alpha virt. eigenvalues -- 2.42852 2.44865 2.46219 2.46274 2.47534 Alpha virt. eigenvalues -- 2.48108 2.48730 2.50807 2.52268 2.52625 Alpha virt. eigenvalues -- 2.54075 2.54910 2.55879 2.57477 2.58266 Alpha virt. eigenvalues -- 2.59185 2.60060 2.61461 2.62819 2.65466 Alpha virt. eigenvalues -- 2.65948 2.66914 2.66993 2.67478 2.67663 Alpha virt. eigenvalues -- 2.69195 2.69763 2.71116 2.72293 2.73033 Alpha virt. eigenvalues -- 2.73226 2.73355 2.74411 2.75503 2.75635 Alpha virt. eigenvalues -- 2.76072 2.76303 2.77164 2.77469 2.77632 Alpha virt. eigenvalues -- 2.78020 2.79106 2.79509 2.80371 2.80788 Alpha virt. eigenvalues -- 2.81307 2.82234 2.84281 2.84863 2.85140 Alpha virt. eigenvalues -- 2.85352 2.85617 2.85706 2.86223 2.86424 Alpha virt. eigenvalues -- 2.87227 2.88138 2.89533 2.90090 2.90566 Alpha virt. eigenvalues -- 2.91471 2.92104 2.92877 2.93193 2.93619 Alpha virt. eigenvalues -- 2.94382 2.95151 2.95186 2.95443 2.96267 Alpha virt. eigenvalues -- 2.97089 2.98476 2.99169 2.99283 3.00512 Alpha virt. eigenvalues -- 3.01759 3.01935 3.02843 3.04131 3.06056 Alpha virt. eigenvalues -- 3.06433 3.08304 3.09107 3.10577 3.12096 Alpha virt. eigenvalues -- 3.12991 3.13230 3.13402 3.14036 3.14164 Alpha virt. eigenvalues -- 3.14355 3.15232 3.15812 3.16242 3.17061 Alpha virt. eigenvalues -- 3.18339 3.18571 3.20174 3.21018 3.21316 Alpha virt. eigenvalues -- 3.22283 3.22747 3.23221 3.24050 3.24301 Alpha virt. eigenvalues -- 3.25040 3.25800 3.25971 3.26760 3.28367 Alpha virt. eigenvalues -- 3.29070 3.29470 3.30151 3.30205 3.31178 Alpha virt. eigenvalues -- 3.31483 3.32457 3.32886 3.33302 3.33743 Alpha virt. eigenvalues -- 3.34309 3.34694 3.35163 3.35878 3.36328 Alpha virt. eigenvalues -- 3.36390 3.37491 3.37758 3.38021 3.38221 Alpha virt. eigenvalues -- 3.38919 3.39136 3.39876 3.40395 3.40930 Alpha virt. eigenvalues -- 3.41418 3.42135 3.42710 3.43470 3.44230 Alpha virt. eigenvalues -- 3.45490 3.46232 3.46927 3.47467 3.48179 Alpha virt. eigenvalues -- 3.49155 3.49599 3.50302 3.50908 3.51157 Alpha virt. eigenvalues -- 3.52019 3.52487 3.52627 3.53292 3.53998 Alpha virt. eigenvalues -- 3.55019 3.55171 3.55842 3.56248 3.57211 Alpha virt. eigenvalues -- 3.57595 3.58150 3.58398 3.59147 3.59391 Alpha virt. eigenvalues -- 3.59975 3.60022 3.60527 3.60660 3.60722 Alpha virt. eigenvalues -- 3.61680 3.62274 3.62667 3.63081 3.63588 Alpha virt. eigenvalues -- 3.63887 3.64868 3.65266 3.65403 3.66608 Alpha virt. eigenvalues -- 3.67083 3.67435 3.67835 3.68755 3.69014 Alpha virt. eigenvalues -- 3.70637 3.70699 3.71314 3.72147 3.72664 Alpha virt. eigenvalues -- 3.73020 3.73334 3.73729 3.75012 3.75526 Alpha virt. eigenvalues -- 3.76009 3.76316 3.76673 3.77679 3.77724 Alpha virt. eigenvalues -- 3.78390 3.78569 3.79076 3.79213 3.79644 Alpha virt. eigenvalues -- 3.80621 3.81016 3.82141 3.83221 3.83572 Alpha virt. eigenvalues -- 3.84258 3.84550 3.85680 3.87866 3.88219 Alpha virt. eigenvalues -- 3.88712 3.88892 3.89994 3.90641 3.90864 Alpha virt. eigenvalues -- 3.91382 3.91961 3.92256 3.92857 3.93731 Alpha virt. eigenvalues -- 3.93893 3.94237 3.95120 3.95596 3.96323 Alpha virt. eigenvalues -- 3.96596 3.97170 3.97382 3.97968 3.98334 Alpha virt. eigenvalues -- 3.98740 3.99265 4.00019 4.01573 4.01859 Alpha virt. eigenvalues -- 4.02084 4.03406 4.04576 4.05337 4.05886 Alpha virt. eigenvalues -- 4.09519 4.10350 4.13284 4.13450 4.15384 Alpha virt. eigenvalues -- 4.16660 4.18514 4.22419 4.23442 4.25766 Alpha virt. eigenvalues -- 4.26803 4.28271 4.31187 4.33487 4.37197 Alpha virt. eigenvalues -- 4.44787 4.47498 4.47667 4.48612 4.51137 Alpha virt. eigenvalues -- 4.53941 4.54614 4.54866 4.57988 4.64336 Alpha virt. eigenvalues -- 4.64806 4.65556 4.66827 4.68094 4.79429 Alpha virt. eigenvalues -- 4.82295 4.83821 4.84735 4.85575 4.85925 Alpha virt. eigenvalues -- 4.86582 4.88340 5.27613 5.28000 5.28536 Alpha virt. eigenvalues -- 5.29238 5.32592 5.48424 5.75253 6.21963 Alpha virt. eigenvalues -- 6.25648 6.26449 6.41933 6.44225 6.99284 Alpha virt. eigenvalues -- 7.04635 7.12663 7.18529 7.20689 7.48434 Alpha virt. eigenvalues -- 7.57621 7.69548 7.83434 7.88800 14.48072 Alpha virt. eigenvalues -- 14.55968 14.61987 23.66462 23.71192 23.74388 Alpha virt. eigenvalues -- 23.76202 23.89933 24.00152 24.00584 24.00727 Alpha virt. eigenvalues -- 24.01311 24.01553 24.01951 24.02697 24.03073 Alpha virt. eigenvalues -- 24.04296 24.06011 24.07308 24.09515 24.10374 Alpha virt. eigenvalues -- 24.10973 24.11094 24.11557 24.12876 24.12958 Alpha virt. eigenvalues -- 24.13809 24.13897 24.14926 24.16261 24.20088 Alpha virt. eigenvalues -- 48.13210 50.15707 164.00152 289.78378 289.90518 Alpha virt. eigenvalues -- 290.110531020.97611 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.804317 2 O -0.258980 3 C 0.455879 4 C 0.000062 5 C -0.594254 6 H 0.132121 7 H 0.143873 8 H 0.140506 9 H 0.137475 10 C -0.684218 11 H 0.152717 12 H 0.147399 13 H 0.150533 14 C 0.431896 15 C -0.548261 16 C -0.213180 17 C -0.397505 18 C 0.437308 19 C -0.264565 20 H 0.148833 21 Br -0.071965 22 H 0.129255 23 H 0.107410 24 H 0.114100 25 C 0.985849 26 C -0.453817 27 C -0.576666 28 C -0.093406 29 C -0.387332 30 C -0.314547 31 H 0.137746 32 H 0.102668 33 H 0.103479 34 H 0.104008 35 H 0.150233 36 C 0.676664 37 C -0.286081 38 C -0.565394 39 C -0.090901 40 C -0.306939 41 C -0.306460 42 H 0.126064 43 H 0.097057 44 H 0.097990 45 H 0.097366 46 H 0.126047 47 C 0.432333 48 C -0.166013 49 C -0.166423 50 C 0.014686 51 C -0.421701 52 C -0.299867 53 H 0.131359 54 H 0.103270 55 H 0.104155 56 H 0.103395 57 H 0.140422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.804317 2 O -0.258980 3 C 0.455879 4 C 0.137537 5 C -0.177753 10 C -0.233568 14 C 0.431896 15 C -0.434161 16 C -0.105770 17 C -0.268249 18 C 0.437308 19 C -0.115732 21 Br -0.071965 25 C 0.985849 26 C -0.303584 27 C -0.472659 28 C 0.010073 29 C -0.284664 30 C -0.176800 36 C 0.676664 37 C -0.160034 38 C -0.468028 39 C 0.007088 40 C -0.209882 41 C -0.180397 47 C 0.432333 48 C -0.025591 49 C -0.063028 50 C 0.118841 51 C -0.318431 52 C -0.168507 Electronic spatial extent (au): = 15177.6316 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9314 Y= -3.1718 Z= 2.1413 Tot= 4.8206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -201.0502 YY= -191.0543 ZZ= -193.0248 XY= 1.5938 XZ= -0.7382 YZ= -0.8642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0071 YY= 3.9888 ZZ= 2.0183 XY= 1.5938 XZ= -0.7382 YZ= -0.8642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.1450 YYY= 42.5452 ZZZ= 23.9746 XYY= -69.3669 XXY= -51.4411 XXZ= 10.5670 XZZ= -26.2554 YZZ= 12.1638 YYZ= -4.7495 XYZ= 12.7026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10618.6135 YYYY= -4753.1270 ZZZZ= -3476.5225 XXXY= -225.2691 XXXZ= -87.6161 YYYX= -43.8106 YYYZ= -124.0592 ZZZX= 139.9553 ZZZY= 70.4172 XXYY= -2516.9869 XXZZ= -2451.5758 YYZZ= -1386.8230 XXYZ= -42.3465 YYXZ= -23.1360 ZZXY= -153.4806 N-N= 3.764932129270D+03 E-N=-1.718522613666D+04 KE= 4.065250069465D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002366437 -0.000272525 -0.001174731 2 8 -0.001025669 0.000149694 0.000715398 3 6 0.000502522 -0.000454412 0.000001372 4 6 -0.000238465 0.000027943 0.000039625 5 6 0.000395541 -0.000077580 -0.000272147 6 1 -0.000281851 0.000078309 0.000031224 7 1 -0.000132978 -0.000015053 0.000255721 8 1 -0.000089065 0.000236220 0.000050916 9 1 0.000065501 -0.000110687 -0.000102651 10 6 0.000252441 0.000088436 0.000039013 11 1 -0.000065949 -0.000082247 0.000144106 12 1 0.000012175 0.000086141 0.000030267 13 1 -0.000058193 0.000025144 -0.000112854 14 6 -0.000095123 -0.000205235 -0.000201251 15 6 0.000258849 -0.000371666 -0.000320314 16 6 0.000660728 -0.000064822 -0.000044862 17 6 -0.000568552 0.000982400 0.000718777 18 6 0.001571644 -0.001272226 -0.000916240 19 6 -0.000901304 0.000172151 0.000090008 20 1 -0.000127907 -0.000085467 -0.000034286 21 35 -0.001044897 0.000761367 0.000550338 22 1 0.000370143 -0.000003376 -0.000006882 23 1 -0.000153209 0.000015677 0.000013003 24 1 -0.000050875 0.000132893 0.000150066 25 6 -0.000314876 0.000043811 0.000110419 26 6 -0.000196043 0.000493680 0.000188597 27 6 -0.000393300 -0.000601321 0.000580255 28 6 0.000009736 -0.000520627 -0.000184670 29 6 0.000245521 0.000128104 -0.000661066 30 6 0.000034653 0.000812527 -0.000108075 31 1 0.000152891 -0.000255547 -0.000088969 32 1 0.000004752 0.000069446 0.000065457 33 1 0.000009020 0.000009847 0.000029922 34 1 0.000068945 0.000017468 0.000024857 35 1 0.000218282 -0.000414072 0.000106456 36 6 0.000069136 0.000057719 0.000284250 37 6 0.000260639 -0.000086246 -0.000059203 38 6 -0.000307506 0.000157137 0.000731767 39 6 -0.000896158 0.000051257 0.000048422 40 6 -0.000242444 -0.000202748 -0.000746126 41 6 0.000328372 -0.000070260 -0.000080791 42 1 0.000015310 0.000050217 -0.000043359 43 1 -0.000056076 0.000012193 -0.000025717 44 1 -0.000022100 0.000005126 -0.000003681 45 1 -0.000099000 -0.000003265 0.000034863 46 1 -0.000069627 0.000242402 0.000029796 47 6 -0.000414443 -0.000103411 0.000184092 48 6 -0.000163518 -0.000201272 0.000192052 49 6 -0.000765877 0.000565348 0.000232475 50 6 0.000178008 0.000503494 -0.000439540 51 6 0.000526057 -0.000043813 -0.000336935 52 6 0.000350403 -0.000808848 0.000421731 53 1 -0.000043611 0.000176455 -0.000245894 54 1 -0.000080087 -0.000086502 0.000084513 55 1 -0.000023314 -0.000033960 0.000023951 56 1 -0.000014992 0.000045069 -0.000038139 57 1 0.000009302 0.000249516 0.000044674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366437 RMS 0.000414066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404605 RMS 0.000218561 Search for a local minimum. Step number 1 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00363 0.00429 0.00442 Eigenvalues --- 0.00461 0.00473 0.00838 0.01194 0.01218 Eigenvalues --- 0.01322 0.01457 0.02113 0.02116 0.02137 Eigenvalues --- 0.02142 0.02153 0.02154 0.02159 0.02162 Eigenvalues --- 0.02169 0.02173 0.02178 0.02182 0.02191 Eigenvalues --- 0.02192 0.02197 0.02203 0.02207 0.02208 Eigenvalues --- 0.02211 0.02212 0.02212 0.02214 0.02214 Eigenvalues --- 0.02216 0.02216 0.02217 0.02217 0.02224 Eigenvalues --- 0.02225 0.02239 0.02251 0.02266 0.02491 Eigenvalues --- 0.03408 0.04036 0.04356 0.05310 0.05325 Eigenvalues --- 0.05509 0.05582 0.05689 0.06017 0.07354 Eigenvalues --- 0.09353 0.09558 0.09896 0.12885 0.13914 Eigenvalues --- 0.14342 0.15553 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17203 0.17913 0.18411 Eigenvalues --- 0.21014 0.21994 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22184 0.23423 Eigenvalues --- 0.23464 0.23471 0.23477 0.23502 0.24884 Eigenvalues --- 0.24990 0.24995 0.24996 0.25000 0.25534 Eigenvalues --- 0.29378 0.29942 0.30159 0.33960 0.34121 Eigenvalues --- 0.34541 0.34636 0.34650 0.34795 0.34798 Eigenvalues --- 0.34835 0.34930 0.35491 0.35505 0.35531 Eigenvalues --- 0.35535 0.35537 0.35538 0.35539 0.35544 Eigenvalues --- 0.35547 0.35562 0.35562 0.35566 0.35579 Eigenvalues --- 0.35768 0.35791 0.35833 0.35861 0.36049 Eigenvalues --- 0.36050 0.42205 0.42270 0.42364 0.42392 Eigenvalues --- 0.42415 0.42543 0.42705 0.42852 0.46001 Eigenvalues --- 0.46095 0.46355 0.46558 0.46613 0.46615 Eigenvalues --- 0.46780 0.46817 0.46971 0.47049 0.47139 Eigenvalues --- 0.47263 0.47400 0.47404 0.47615 0.47824 RFO step: Lambda=-1.22857069D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02519762 RMS(Int)= 0.00026736 Iteration 2 RMS(Cart)= 0.00044353 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19320 0.00069 0.00000 0.00194 0.00194 3.19514 R2 3.78465 -0.00017 0.00000 -0.00195 -0.00195 3.78270 R3 3.50658 0.00016 0.00000 0.00071 0.00071 3.50729 R4 3.63383 0.00103 0.00000 0.00558 0.00558 3.63941 R5 3.54276 0.00009 0.00000 0.00042 0.00042 3.54318 R6 2.75232 0.00047 0.00000 0.00159 0.00159 2.75391 R7 2.90956 0.00010 0.00000 0.00041 0.00041 2.90997 R8 2.89222 -0.00002 0.00000 -0.00006 -0.00006 2.89216 R9 2.88080 0.00003 0.00000 0.00010 0.00010 2.88090 R10 2.87648 -0.00024 0.00000 -0.00080 -0.00080 2.87568 R11 2.06009 -0.00006 0.00000 -0.00018 -0.00018 2.05991 R12 2.07127 -0.00022 0.00000 -0.00064 -0.00064 2.07063 R13 2.06003 0.00008 0.00000 0.00023 0.00023 2.06026 R14 2.06427 -0.00004 0.00000 -0.00011 -0.00011 2.06417 R15 2.06270 0.00016 0.00000 0.00046 0.00046 2.06316 R16 2.05944 -0.00009 0.00000 -0.00026 -0.00026 2.05918 R17 2.06247 -0.00008 0.00000 -0.00024 -0.00024 2.06223 R18 2.64103 0.00044 0.00000 0.00095 0.00094 2.64197 R19 2.63376 0.00044 0.00000 0.00093 0.00093 2.63469 R20 2.62339 0.00046 0.00000 0.00096 0.00096 2.62435 R21 2.04797 -0.00017 0.00000 -0.00048 -0.00048 2.04748 R22 2.63101 0.00054 0.00000 0.00117 0.00117 2.63218 R23 2.04772 -0.00014 0.00000 -0.00040 -0.00040 2.04732 R24 2.61758 0.00030 0.00000 0.00064 0.00064 2.61822 R25 2.04343 0.00008 0.00000 0.00023 0.00023 2.04366 R26 2.62364 0.00026 0.00000 0.00055 0.00055 2.62420 R27 3.63262 0.00140 0.00000 0.00816 0.00816 3.64078 R28 2.04005 0.00015 0.00000 0.00041 0.00041 2.04046 R29 2.64153 0.00058 0.00000 0.00124 0.00124 2.64277 R30 2.63616 0.00041 0.00000 0.00086 0.00086 2.63701 R31 2.62681 0.00048 0.00000 0.00102 0.00102 2.62782 R32 2.04808 -0.00002 0.00000 -0.00007 -0.00007 2.04801 R33 2.62932 0.00059 0.00000 0.00127 0.00127 2.63060 R34 2.04801 -0.00002 0.00000 -0.00005 -0.00005 2.04795 R35 2.62648 0.00071 0.00000 0.00152 0.00152 2.62800 R36 2.04745 -0.00002 0.00000 -0.00006 -0.00006 2.04739 R37 2.63167 0.00040 0.00000 0.00085 0.00085 2.63252 R38 2.04822 -0.00007 0.00000 -0.00020 -0.00020 2.04802 R39 2.04446 -0.00011 0.00000 -0.00030 -0.00030 2.04416 R40 2.64179 0.00055 0.00000 0.00116 0.00116 2.64295 R41 2.64576 0.00050 0.00000 0.00106 0.00106 2.64683 R42 2.63554 0.00082 0.00000 0.00177 0.00177 2.63731 R43 2.04003 0.00004 0.00000 0.00011 0.00011 2.04014 R44 2.62385 0.00068 0.00000 0.00147 0.00147 2.62532 R45 2.04884 0.00008 0.00000 0.00022 0.00022 2.04907 R46 2.63065 0.00077 0.00000 0.00168 0.00168 2.63233 R47 2.04810 0.00002 0.00000 0.00006 0.00006 2.04816 R48 2.62512 0.00080 0.00000 0.00168 0.00168 2.62680 R49 2.04863 0.00005 0.00000 0.00013 0.00013 2.04876 R50 2.04814 0.00003 0.00000 0.00009 0.00009 2.04824 R51 2.63990 0.00067 0.00000 0.00145 0.00145 2.64135 R52 2.64682 0.00029 0.00000 0.00060 0.00060 2.64743 R53 2.63117 0.00054 0.00000 0.00118 0.00118 2.63235 R54 2.04300 0.00001 0.00000 0.00003 0.00003 2.04303 R55 2.62422 0.00071 0.00000 0.00152 0.00152 2.62574 R56 2.04772 0.00004 0.00000 0.00012 0.00012 2.04784 R57 2.63026 0.00068 0.00000 0.00146 0.00146 2.63172 R58 2.04765 -0.00004 0.00000 -0.00012 -0.00012 2.04753 R59 2.62487 0.00048 0.00000 0.00098 0.00098 2.62585 R60 2.04811 -0.00012 0.00000 -0.00033 -0.00033 2.04778 R61 2.04410 -0.00015 0.00000 -0.00043 -0.00043 2.04367 A1 1.29812 0.00008 0.00000 0.00086 0.00086 1.29899 A2 2.04928 -0.00000 0.00000 0.00031 0.00031 2.04958 A3 1.53592 -0.00012 0.00000 -0.00131 -0.00131 1.53461 A4 2.27111 -0.00005 0.00000 -0.00094 -0.00095 2.27016 A5 1.69873 0.00007 0.00000 0.00227 0.00227 1.70100 A6 2.82824 -0.00005 0.00000 -0.00094 -0.00094 2.82730 A7 1.64662 0.00006 0.00000 0.00086 0.00085 1.64747 A8 1.63701 -0.00002 0.00000 0.00028 0.00028 1.63729 A9 1.95670 0.00008 0.00000 0.00113 0.00112 1.95783 A10 1.64871 -0.00007 0.00000 -0.00292 -0.00292 1.64578 A11 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-0.00001 0.00000 -0.00047 -0.00047 -3.14040 D144 0.00022 0.00000 0.00000 0.00021 0.00021 0.00043 D145 0.00087 0.00001 0.00000 0.00056 0.00057 0.00144 D146 -3.14071 0.00002 0.00000 0.00117 0.00117 -3.13954 D147 -3.13928 -0.00001 0.00000 -0.00011 -0.00011 -3.13940 D148 0.00233 0.00001 0.00000 0.00049 0.00049 0.00282 D149 3.06108 -0.00003 0.00000 -0.00110 -0.00110 3.05997 D150 -0.07993 0.00004 0.00000 0.00211 0.00211 -0.07782 D151 0.01189 0.00001 0.00000 0.00079 0.00079 0.01269 D152 -3.12911 0.00008 0.00000 0.00401 0.00401 -3.12510 D153 -3.09496 -0.00001 0.00000 0.00069 0.00069 -3.09427 D154 0.03829 0.00006 0.00000 0.00359 0.00359 0.04188 D155 -0.04522 -0.00002 0.00000 -0.00107 -0.00107 -0.04629 D156 3.08804 0.00005 0.00000 0.00183 0.00183 3.08986 D157 0.02336 -0.00000 0.00000 -0.00016 -0.00016 0.02320 D158 -3.12542 0.00001 0.00000 0.00023 0.00023 -3.12519 D159 -3.11882 -0.00008 0.00000 -0.00334 -0.00334 -3.12216 D160 0.01559 -0.00007 0.00000 -0.00295 -0.00295 0.01264 D161 -0.02576 -0.00000 0.00000 -0.00022 -0.00022 -0.02597 D162 3.12661 -0.00001 0.00000 -0.00049 -0.00049 3.12612 D163 3.12307 -0.00001 0.00000 -0.00061 -0.00061 3.12246 D164 -0.00775 -0.00002 0.00000 -0.00088 -0.00088 -0.00864 D165 -0.00720 -0.00000 0.00000 -0.00006 -0.00006 -0.00726 D166 -3.13179 -0.00002 0.00000 -0.00096 -0.00096 -3.13275 D167 3.12363 0.00001 0.00000 0.00022 0.00022 3.12385 D168 -0.00096 -0.00002 0.00000 -0.00068 -0.00068 -0.00164 D169 0.04341 0.00001 0.00000 0.00073 0.00073 0.04414 D170 -3.08999 -0.00005 0.00000 -0.00214 -0.00213 -3.09212 D171 -3.11510 0.00004 0.00000 0.00163 0.00163 -3.11347 D172 0.03469 -0.00003 0.00000 -0.00123 -0.00123 0.03346 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.126873 0.001800 NO RMS Displacement 0.025229 0.001200 NO Predicted change in Energy=-6.265644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225063 -0.133489 0.014464 2 8 0 -0.045726 -0.353644 -1.078887 3 6 0 -0.521701 -1.684229 -0.722899 4 6 0 0.434941 -1.917640 0.461000 5 6 0 1.249183 -3.202606 0.500795 6 1 0 0.598339 -4.081418 0.569517 7 1 0 1.885438 -3.330545 -0.375243 8 1 0 1.900895 -3.224761 1.377106 9 1 0 -0.115149 -1.818896 1.396883 10 6 0 -0.350506 -2.599211 -1.937733 11 1 0 -0.950498 -2.222258 -2.768333 12 1 0 0.691696 -2.638183 -2.253459 13 1 0 -0.681839 -3.614572 -1.713773 14 6 0 -1.992011 -1.622063 -0.324840 15 6 0 -2.602913 -2.733878 0.262759 16 6 0 -3.946245 -2.703251 0.613666 17 6 0 -4.713453 -1.563137 0.386357 18 6 0 -4.098633 -0.467340 -0.197458 19 6 0 -2.757002 -0.479528 -0.555605 20 1 0 -2.300856 0.389304 -1.006106 21 35 0 -5.133465 1.124804 -0.523134 22 1 0 -5.759260 -1.534284 0.660235 23 1 0 -4.406255 -3.570506 1.071923 24 1 0 -2.025567 -3.630380 0.454812 25 6 0 2.905351 -0.734809 -0.495147 26 6 0 3.115601 -0.942521 -1.862057 27 6 0 4.328924 -1.436613 -2.328366 28 6 0 5.358728 -1.718191 -1.435043 29 6 0 5.162983 -1.502979 -0.075134 30 6 0 3.942589 -1.021426 0.393257 31 1 0 3.819891 -0.857258 1.455385 32 1 0 5.961386 -1.708234 0.628411 33 1 0 6.306906 -2.097393 -1.796966 34 1 0 4.471498 -1.593772 -3.391119 35 1 0 2.330957 -0.706627 -2.571444 36 6 0 1.480850 1.618469 -0.743347 37 6 0 0.547701 2.287254 -1.542100 38 6 0 0.801386 3.567281 -2.036959 39 6 0 1.997323 4.210256 -1.743081 40 6 0 2.938834 3.561647 -0.947328 41 6 0 2.678140 2.286958 -0.458013 42 1 0 3.429348 1.808934 0.160031 43 1 0 3.877473 4.048564 -0.708017 44 1 0 2.196139 5.203732 -2.128034 45 1 0 0.057459 4.058428 -2.654289 46 1 0 -0.388751 1.808969 -1.786704 47 6 0 1.200661 0.481707 1.785467 48 6 0 0.638861 1.718201 2.115853 49 6 0 0.536290 2.127949 3.443248 50 6 0 1.019373 1.319584 4.464932 51 6 0 1.578499 0.082920 4.152670 52 6 0 1.643251 -0.339658 2.830531 53 1 0 2.040167 -1.323958 2.622742 54 1 0 1.951575 -0.560952 4.940398 55 1 0 0.953157 1.643500 5.496763 56 1 0 0.082676 3.084782 3.673559 57 1 0 0.272284 2.372272 1.336983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671864 0.0813359 0.0760728 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.1087705569 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.22D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.86D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000464 0.000396 -0.001523 Ang= 0.19 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48216243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3802. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2155 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3408 1081. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -4073.67520494 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000974828 -0.000037267 -0.000645329 2 8 -0.000645534 -0.000025283 0.000292077 3 6 0.000328585 -0.000057346 0.000142777 4 6 -0.000467946 0.000184076 0.000006987 5 6 0.000053948 -0.000191261 -0.000286698 6 1 -0.000047647 0.000043400 0.000003695 7 1 -0.000011943 0.000008164 0.000062672 8 1 -0.000061185 0.000125217 0.000043062 9 1 -0.000012294 0.000059569 -0.000178461 10 6 -0.000061862 0.000086712 -0.000008111 11 1 0.000016308 -0.000021199 -0.000017463 12 1 -0.000002136 -0.000023410 0.000009121 13 1 -0.000021391 0.000013222 -0.000039653 14 6 0.000086525 0.000038331 0.000026663 15 6 -0.000040878 0.000014607 0.000025310 16 6 0.000052867 -0.000174907 -0.000138020 17 6 -0.000535228 0.000354078 0.000262695 18 6 0.000710888 -0.000475566 -0.000346229 19 6 -0.000325558 0.000289183 0.000150576 20 1 0.000094536 -0.000000244 0.000043509 21 35 -0.000086076 0.000051653 0.000037650 22 1 0.000064791 -0.000060261 -0.000041894 23 1 -0.000009070 0.000005523 -0.000000140 24 1 0.000018220 0.000028657 0.000016019 25 6 0.000146082 -0.000136656 0.000156438 26 6 0.000121216 0.000287551 -0.000027919 27 6 0.000000896 -0.000026137 -0.000041526 28 6 0.000033085 0.000001343 -0.000031907 29 6 -0.000010656 -0.000100454 0.000031529 30 6 -0.000056490 0.000011069 0.000007696 31 1 -0.000185790 -0.000406852 -0.000023604 32 1 -0.000004984 0.000005943 0.000015157 33 1 -0.000020911 0.000010776 -0.000012911 34 1 -0.000010400 0.000043275 -0.000017124 35 1 -0.000006411 -0.000060144 -0.000008406 36 6 -0.000356954 0.000035421 0.000052336 37 6 0.000002455 -0.000006710 -0.000279756 38 6 0.000156250 0.000130543 0.000114703 39 6 -0.000007197 -0.000048496 -0.000082433 40 6 -0.000062177 0.000111618 0.000018728 41 6 0.000084023 0.000382234 -0.000033837 42 1 -0.000097006 0.000011684 0.000027066 43 1 0.000012524 0.000002040 0.000010201 44 1 0.000023064 -0.000036975 0.000014886 45 1 0.000018701 -0.000015418 -0.000006349 46 1 0.000025861 -0.000036991 0.000168288 47 6 0.000072510 0.000087186 -0.000112918 48 6 0.000103228 -0.000515184 0.000123130 49 6 -0.000019628 -0.000029251 0.000122438 50 6 0.000099919 -0.000034463 -0.000072350 51 6 -0.000029630 0.000196143 0.000019163 52 6 -0.000016840 -0.000054793 0.000255502 53 1 0.000213640 0.000198442 0.000115314 54 1 -0.000000487 0.000000127 0.000001556 55 1 -0.000010120 -0.000024873 -0.000007221 56 1 0.000008492 -0.000046259 -0.000012069 57 1 -0.000299018 -0.000171390 0.000095383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974828 RMS 0.000182007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160481 RMS 0.000173927 Search for a local minimum. Step number 2 out of a maximum of 342 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 1 2 DE= 1.01D-07 DEPred=-6.27D-05 R=-1.61D-03 Trust test=-1.61D-03 RLast= 1.42D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00226 0.00359 0.00391 0.00441 0.00461 Eigenvalues --- 0.00473 0.00700 0.00795 0.01194 0.01215 Eigenvalues --- 0.01342 0.01457 0.02057 0.02116 0.02118 Eigenvalues --- 0.02139 0.02153 0.02156 0.02160 0.02164 Eigenvalues --- 0.02167 0.02178 0.02182 0.02190 0.02191 Eigenvalues --- 0.02196 0.02202 0.02206 0.02208 0.02210 Eigenvalues --- 0.02211 0.02212 0.02213 0.02214 0.02215 Eigenvalues --- 0.02215 0.02217 0.02217 0.02224 0.02225 Eigenvalues --- 0.02239 0.02251 0.02266 0.02269 0.02513 Eigenvalues --- 0.03407 0.04014 0.04356 0.04865 0.05348 Eigenvalues --- 0.05515 0.05594 0.05683 0.05965 0.07351 Eigenvalues --- 0.09403 0.09493 0.10015 0.12922 0.13367 Eigenvalues --- 0.14133 0.14351 0.15735 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.16736 0.17916 0.18134 Eigenvalues --- 0.21135 0.21850 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22010 0.22173 0.22873 Eigenvalues --- 0.23438 0.23473 0.23479 0.23534 0.24926 Eigenvalues --- 0.24981 0.24994 0.24998 0.25531 0.27701 Eigenvalues --- 0.29383 0.29943 0.30154 0.33660 0.34107 Eigenvalues --- 0.34507 0.34551 0.34646 0.34668 0.34799 Eigenvalues --- 0.34804 0.34838 0.35491 0.35504 0.35523 Eigenvalues --- 0.35533 0.35537 0.35539 0.35540 0.35542 Eigenvalues --- 0.35546 0.35559 0.35564 0.35566 0.35579 Eigenvalues --- 0.35766 0.35800 0.35835 0.35914 0.36044 Eigenvalues --- 0.36093 0.42204 0.42211 0.42370 0.42394 Eigenvalues --- 0.42457 0.42566 0.42707 0.42722 0.45268 Eigenvalues --- 0.46017 0.46178 0.46379 0.46597 0.46658 Eigenvalues --- 0.46738 0.46844 0.46951 0.47068 0.47131 Eigenvalues --- 0.47220 0.47333 0.47404 0.47658 0.47973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.65010106D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44831 0.55169 Iteration 1 RMS(Cart)= 0.02310649 RMS(Int)= 0.00021499 Iteration 2 RMS(Cart)= 0.00036341 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19514 0.00031 -0.00107 0.00309 0.00202 3.19716 R2 3.78270 -0.00059 0.00107 -0.00509 -0.00402 3.77868 R3 3.50729 0.00031 -0.00039 0.00169 0.00130 3.50859 R4 3.63941 0.00021 -0.00308 0.00848 0.00540 3.64481 R5 3.54318 -0.00063 -0.00023 -0.00090 -0.00113 3.54205 R6 2.75391 0.00029 -0.00088 0.00279 0.00192 2.75583 R7 2.90997 0.00010 -0.00023 0.00093 0.00070 2.91067 R8 2.89216 -0.00009 0.00003 -0.00024 -0.00020 2.89195 R9 2.88090 0.00009 -0.00006 0.00029 0.00023 2.88114 R10 2.87568 0.00002 0.00044 -0.00110 -0.00066 2.87502 R11 2.05991 0.00008 0.00010 -0.00013 -0.00003 2.05988 R12 2.07063 -0.00003 0.00035 -0.00095 -0.00060 2.07003 R13 2.06026 0.00000 -0.00013 0.00032 0.00020 2.06046 R14 2.06417 -0.00004 0.00006 -0.00020 -0.00015 2.06402 R15 2.06316 -0.00002 -0.00025 0.00062 0.00037 2.06353 R16 2.05918 0.00001 0.00014 -0.00034 -0.00020 2.05898 R17 2.06223 -0.00003 0.00013 -0.00039 -0.00025 2.06197 R18 2.64197 -0.00001 -0.00052 0.00133 0.00081 2.64278 R19 2.63469 0.00005 -0.00051 0.00137 0.00086 2.63555 R20 2.62435 -0.00005 -0.00053 0.00132 0.00079 2.62513 R21 2.04748 -0.00001 0.00027 -0.00070 -0.00043 2.04705 R22 2.63218 0.00014 -0.00064 0.00180 0.00116 2.63334 R23 2.04732 -0.00001 0.00022 -0.00058 -0.00036 2.04696 R24 2.61822 -0.00035 -0.00035 0.00053 0.00018 2.61840 R25 2.04366 -0.00006 -0.00013 0.00025 0.00012 2.04378 R26 2.62420 -0.00026 -0.00031 0.00051 0.00020 2.62440 R27 3.64078 0.00011 -0.00450 0.01186 0.00736 3.64815 R28 2.04046 -0.00010 -0.00023 0.00044 0.00022 2.04067 R29 2.64277 -0.00015 -0.00069 0.00160 0.00091 2.64369 R30 2.63701 0.00011 -0.00047 0.00134 0.00087 2.63788 R31 2.62782 0.00002 -0.00056 0.00145 0.00089 2.62872 R32 2.04801 -0.00001 0.00004 -0.00011 -0.00008 2.04794 R33 2.63060 -0.00012 -0.00070 0.00168 0.00098 2.63157 R34 2.04795 -0.00004 0.00003 -0.00013 -0.00010 2.04785 R35 2.62800 -0.00016 -0.00084 0.00198 0.00115 2.62915 R36 2.04739 -0.00001 0.00003 -0.00009 -0.00006 2.04733 R37 2.63252 0.00006 -0.00047 0.00128 0.00081 2.63333 R38 2.04802 -0.00002 0.00011 -0.00030 -0.00019 2.04783 R39 2.04416 -0.00035 0.00017 -0.00092 -0.00076 2.04340 R40 2.64295 -0.00013 -0.00064 0.00149 0.00085 2.64380 R41 2.64683 -0.00007 -0.00059 0.00144 0.00085 2.64768 R42 2.63731 -0.00018 -0.00098 0.00232 0.00134 2.63865 R43 2.04014 0.00015 -0.00006 0.00036 0.00030 2.04044 R44 2.62532 0.00004 -0.00081 0.00213 0.00131 2.62664 R45 2.04907 -0.00002 -0.00012 0.00029 0.00016 2.04923 R46 2.63233 -0.00005 -0.00093 0.00234 0.00141 2.63374 R47 2.04816 -0.00002 -0.00003 0.00006 0.00002 2.04818 R48 2.62680 0.00004 -0.00093 0.00243 0.00150 2.62830 R49 2.04876 -0.00001 -0.00007 0.00016 0.00009 2.04886 R50 2.04824 -0.00007 -0.00005 0.00003 -0.00002 2.04822 R51 2.64135 -0.00050 -0.00080 0.00151 0.00071 2.64206 R52 2.64743 -0.00008 -0.00033 0.00077 0.00043 2.64786 R53 2.63235 -0.00008 -0.00065 0.00157 0.00092 2.63327 R54 2.04303 0.00029 -0.00002 0.00045 0.00043 2.04346 R55 2.62574 0.00010 -0.00084 0.00226 0.00142 2.62716 R56 2.04784 -0.00004 -0.00006 0.00010 0.00004 2.04788 R57 2.63172 -0.00005 -0.00081 0.00203 0.00122 2.63294 R58 2.04753 -0.00002 0.00007 -0.00020 -0.00013 2.04740 R59 2.62585 0.00010 -0.00054 0.00151 0.00097 2.62681 R60 2.04778 -0.00000 0.00018 -0.00047 -0.00029 2.04749 R61 2.04367 0.00000 0.00024 -0.00061 -0.00037 2.04330 A1 1.29899 0.00019 -0.00048 0.00194 0.00147 1.30046 A2 2.04958 -0.00028 -0.00017 -0.00087 -0.00104 2.04854 A3 1.53461 -0.00021 0.00072 -0.00293 -0.00221 1.53240 A4 2.27016 -0.00024 0.00052 -0.00281 -0.00230 2.26787 A5 1.70100 -0.00018 -0.00125 0.00371 0.00245 1.70345 A6 2.82730 -0.00003 0.00052 -0.00204 -0.00153 2.82576 A7 1.64747 0.00005 -0.00047 0.00160 0.00112 1.64860 A8 1.63729 0.00015 -0.00016 0.00123 0.00108 1.63838 A9 1.95783 0.00055 -0.00062 0.00461 0.00399 1.96182 A10 1.64578 -0.00014 0.00161 -0.00605 -0.00445 1.64133 A11 1.77869 -0.00030 0.00083 -0.00304 -0.00221 1.77649 A12 1.69441 -0.00001 -0.00016 0.00035 0.00019 1.69460 A13 1.89170 -0.00004 -0.00114 0.00283 0.00169 1.89340 A14 1.91936 0.00006 0.00055 -0.00116 -0.00061 1.91875 A15 2.03774 0.00000 0.00003 -0.00008 -0.00005 2.03769 A16 1.98733 -0.00003 0.00037 -0.00115 -0.00078 1.98655 A17 1.91720 0.00002 0.00023 -0.00048 -0.00025 1.91695 A18 1.50937 0.00013 -0.00028 0.00099 0.00070 1.51007 A19 2.14987 -0.00014 -0.00041 0.00044 0.00003 2.14991 A20 1.88597 -0.00003 0.00018 -0.00111 -0.00094 1.88503 A21 2.07203 0.00003 0.00017 0.00033 0.00050 2.07253 A22 1.91012 -0.00001 -0.00054 0.00209 0.00155 1.91166 A23 1.90081 0.00003 0.00065 -0.00195 -0.00130 1.89951 A24 1.94020 -0.00005 0.00095 -0.00267 -0.00172 1.93848 A25 1.97180 0.00000 0.00062 -0.00150 -0.00088 1.97091 A26 1.93622 -0.00017 0.00050 -0.00182 -0.00132 1.93490 A27 1.87855 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D138 3.13997 -0.00002 -0.00045 0.00079 0.00034 3.14031 D139 3.14073 -0.00001 0.00105 -0.00339 -0.00234 3.13839 D140 -0.00130 -0.00000 0.00030 -0.00091 -0.00061 -0.00191 D141 0.00076 0.00004 -0.00049 0.00239 0.00190 0.00266 D142 3.14159 0.00002 -0.00087 0.00319 0.00233 -3.13927 D143 -3.14040 0.00003 0.00026 -0.00008 0.00018 -3.14022 D144 0.00043 0.00002 -0.00012 0.00072 0.00060 0.00103 D145 0.00144 -0.00000 -0.00031 0.00120 0.00089 0.00233 D146 -3.13954 0.00002 -0.00065 0.00231 0.00166 -3.13787 D147 -3.13940 0.00001 0.00006 0.00040 0.00047 -3.13893 D148 0.00282 0.00003 -0.00027 0.00151 0.00124 0.00405 D149 3.05997 0.00001 0.00061 -0.00307 -0.00246 3.05752 D150 -0.07782 -0.00011 -0.00116 -0.00101 -0.00217 -0.07999 D151 0.01269 0.00004 -0.00044 0.00269 0.00225 0.01494 D152 -3.12510 -0.00007 -0.00221 0.00475 0.00253 -3.12257 D153 -3.09427 0.00013 -0.00038 0.00346 0.00309 -3.09118 D154 0.04188 -0.00005 -0.00198 0.00379 0.00181 0.04369 D155 -0.04629 -0.00002 0.00059 -0.00229 -0.00170 -0.04799 D156 3.08986 -0.00020 -0.00101 -0.00196 -0.00298 3.08689 D157 0.02320 -0.00002 0.00009 -0.00125 -0.00116 0.02204 D158 -3.12519 -0.00005 -0.00013 -0.00109 -0.00122 -3.12641 D159 -3.12216 0.00009 0.00184 -0.00328 -0.00144 -3.12359 D160 0.01264 0.00006 0.00163 -0.00312 -0.00149 0.01115 D161 -0.02597 -0.00001 0.00012 -0.00063 -0.00052 -0.02649 D162 3.12612 -0.00000 0.00027 -0.00058 -0.00030 3.12581 D163 3.12246 0.00002 0.00033 -0.00079 -0.00046 3.12200 D164 -0.00864 0.00003 0.00049 -0.00074 -0.00025 -0.00889 D165 -0.00726 0.00004 0.00003 0.00102 0.00105 -0.00621 D166 -3.13275 0.00005 0.00053 -0.00003 0.00050 -3.13225 D167 3.12385 0.00002 -0.00012 0.00096 0.00084 3.12469 D168 -0.00164 0.00004 0.00038 -0.00009 0.00029 -0.00136 D169 0.04414 -0.00003 -0.00040 0.00047 0.00007 0.04421 D170 -3.09212 0.00015 0.00118 0.00013 0.00131 -3.09081 D171 -3.11347 -0.00004 -0.00090 0.00152 0.00062 -3.11285 D172 0.03346 0.00013 0.00068 0.00119 0.00186 0.03532 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.119376 0.001800 NO RMS Displacement 0.023131 0.001200 NO Predicted change in Energy=-8.375259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.229380 -0.139269 0.016341 2 8 0 -0.037313 -0.370846 -1.081047 3 6 0 -0.513896 -1.698217 -0.710030 4 6 0 0.441034 -1.917867 0.478360 5 6 0 1.256637 -3.200958 0.534189 6 1 0 0.605472 -4.078360 0.612187 7 1 0 1.892864 -3.338201 -0.340591 8 1 0 1.906202 -3.211057 1.412218 9 1 0 -0.109454 -1.809867 1.412965 10 6 0 -0.342410 -2.628970 -1.912645 11 1 0 -0.943568 -2.265041 -2.748448 12 1 0 0.699592 -2.670436 -2.228348 13 1 0 -0.671201 -3.641610 -1.673768 14 6 0 -1.984596 -1.630585 -0.313836 15 6 0 -2.597098 -2.736438 0.284274 16 6 0 -3.940972 -2.701822 0.634378 17 6 0 -4.708132 -1.563193 0.395972 18 6 0 -4.090489 -0.474435 -0.198166 19 6 0 -2.748738 -0.489323 -0.556171 20 1 0 -2.292116 0.374846 -1.015350 21 35 0 -5.125447 1.118827 -0.540615 22 1 0 -5.753999 -1.532769 0.669706 23 1 0 -4.401776 -3.564228 1.100475 24 1 0 -2.021396 -3.631850 0.484867 25 6 0 2.913339 -0.739714 -0.484618 26 6 0 3.120011 -0.979104 -1.847381 27 6 0 4.335668 -1.474507 -2.307586 28 6 0 5.371567 -1.726673 -1.411723 29 6 0 5.178992 -1.481392 -0.055838 30 6 0 3.956408 -0.998140 0.406324 31 1 0 3.838498 -0.811917 1.464943 32 1 0 5.981077 -1.664617 0.649442 33 1 0 6.321020 -2.107588 -1.768376 34 1 0 4.474158 -1.657848 -3.366624 35 1 0 2.330422 -0.771884 -2.560168 36 6 0 1.479815 1.610233 -0.756054 37 6 0 0.546984 2.268384 -1.564738 38 6 0 0.793428 3.548312 -2.065474 39 6 0 1.981898 4.203736 -1.765578 40 6 0 2.921796 3.567733 -0.956548 41 6 0 2.667691 2.292712 -0.462400 42 1 0 3.416774 1.826178 0.166879 43 1 0 3.853398 4.064819 -0.710519 44 1 0 2.175355 5.196785 -2.154373 45 1 0 0.050033 4.029936 -2.691044 46 1 0 -0.385485 1.783068 -1.811405 47 6 0 1.193306 0.498276 1.778586 48 6 0 0.662365 1.755472 2.082383 49 6 0 0.545723 2.185840 3.402583 50 6 0 0.983176 1.375294 4.443931 51 6 0 1.509268 0.117266 4.157824 52 6 0 1.588055 -0.324192 2.842094 53 1 0 1.956694 -1.323536 2.656199 54 1 0 1.845880 -0.528128 4.960383 55 1 0 0.906789 1.714153 5.470173 56 1 0 0.117683 3.159120 3.612084 57 1 0 0.330568 2.410539 1.288583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1669728 0.0815438 0.0761083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3763.9244019967 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 9.03D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 0.005082 0.001306 -0.000622 Ang= 0.61 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48192192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3808. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1868 379. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 7.10D-15 for 3947 3881. Error on total polarization charges = 0.02388 SCF Done: E(RB3LYP) = -4073.67521938 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000374540 0.000194598 -0.000151778 2 8 0.000377459 -0.000322321 -0.000064285 3 6 0.000076590 0.000242399 0.000176221 4 6 -0.000730519 0.000257809 0.000171500 5 6 -0.000167472 -0.000248708 -0.000040563 6 1 0.000185371 -0.000038565 -0.000005259 7 1 0.000110127 0.000044720 -0.000175214 8 1 0.000002941 -0.000160195 0.000007251 9 1 -0.000051151 0.000011511 0.000223280 10 6 -0.000268122 0.000069167 -0.000039907 11 1 0.000082579 0.000035971 -0.000145785 12 1 0.000012068 -0.000093702 0.000006088 13 1 0.000028523 -0.000009245 0.000052668 14 6 0.000199358 0.000241685 0.000168016 15 6 -0.000284704 0.000350039 0.000309948 16 6 -0.000468656 -0.000228109 -0.000172311 17 6 -0.000320765 -0.000297136 -0.000215739 18 6 -0.000249435 0.000355485 0.000249836 19 6 0.000264323 0.000250649 0.000156218 20 1 0.000214883 0.000082092 0.000056174 21 35 0.000729961 -0.000544174 -0.000383323 22 1 -0.000219634 -0.000089628 -0.000061606 23 1 0.000124293 -0.000006230 -0.000010510 24 1 0.000080004 -0.000078152 -0.000104753 25 6 0.000243679 -0.000278894 0.000243473 26 6 0.000225427 -0.000020873 -0.000197602 27 6 0.000293935 0.000445973 -0.000570630 28 6 0.000029976 0.000443341 0.000134848 29 6 -0.000181799 -0.000224820 0.000582811 30 6 -0.000215999 -0.000389531 0.000336053 31 1 0.000060574 0.000515143 0.000000507 32 1 0.000007311 -0.000038836 -0.000032465 33 1 -0.000034065 0.000009460 -0.000046419 34 1 -0.000076599 0.000039715 -0.000035450 35 1 -0.000204158 0.000256542 -0.000102222 36 6 -0.000750402 -0.000157893 -0.000102233 37 6 -0.000184892 -0.000152952 -0.000212062 38 6 0.000365366 -0.000050300 -0.000529510 39 6 0.000724856 0.000000468 -0.000098761 40 6 0.000234578 0.000171190 0.000591863 41 6 -0.000347804 -0.000197585 0.000324746 42 1 -0.000061024 -0.000083435 0.000014321 43 1 0.000060594 0.000010076 0.000031149 44 1 0.000047905 -0.000043367 0.000010079 45 1 0.000109281 -0.000020548 -0.000042432 46 1 0.000027488 -0.000227821 0.000096767 47 6 0.000251788 0.000405921 0.000052968 48 6 0.000183250 0.000293241 -0.000266826 49 6 0.000639144 -0.000487927 -0.000155306 50 6 -0.000035250 -0.000487067 0.000330835 51 6 -0.000517811 0.000154360 0.000198394 52 6 -0.000548396 0.000480488 -0.000305267 53 1 -0.000034212 -0.000354919 -0.000003894 54 1 0.000069571 0.000081120 -0.000060908 55 1 0.000033198 0.000018814 -0.000023085 56 1 0.000050169 -0.000071189 0.000024649 57 1 0.000180840 -0.000057855 -0.000194555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750402 RMS 0.000257897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987349 RMS 0.000222236 Search for a local minimum. Step number 3 out of a maximum of 342 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 1 2 3 DE= -1.44D-05 DEPred=-8.38D-05 R= 1.72D-01 Trust test= 1.72D-01 RLast= 1.25D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00241 0.00361 0.00418 0.00442 0.00464 Eigenvalues --- 0.00472 0.00720 0.00872 0.01209 0.01339 Eigenvalues --- 0.01352 0.01457 0.02082 0.02118 0.02133 Eigenvalues --- 0.02148 0.02153 0.02157 0.02163 0.02167 Eigenvalues --- 0.02176 0.02181 0.02184 0.02191 0.02193 Eigenvalues --- 0.02202 0.02205 0.02206 0.02208 0.02211 Eigenvalues --- 0.02211 0.02212 0.02213 0.02214 0.02215 Eigenvalues --- 0.02217 0.02217 0.02223 0.02225 0.02239 Eigenvalues --- 0.02243 0.02251 0.02266 0.02270 0.02538 Eigenvalues --- 0.03409 0.04013 0.04363 0.05283 0.05383 Eigenvalues --- 0.05522 0.05609 0.05677 0.05996 0.07399 Eigenvalues --- 0.09398 0.09661 0.10354 0.12536 0.12981 Eigenvalues --- 0.14086 0.14705 0.15931 0.15998 0.15999 Eigenvalues --- 0.15999 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.16172 0.17070 0.17968 0.18087 Eigenvalues --- 0.21139 0.21922 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22044 0.22461 0.22675 Eigenvalues --- 0.23435 0.23478 0.23531 0.23596 0.24936 Eigenvalues --- 0.24987 0.24998 0.25402 0.25598 0.29066 Eigenvalues --- 0.29381 0.29944 0.30314 0.33591 0.34112 Eigenvalues --- 0.34415 0.34546 0.34648 0.34661 0.34802 Eigenvalues --- 0.34807 0.34839 0.35494 0.35506 0.35529 Eigenvalues --- 0.35536 0.35537 0.35539 0.35540 0.35543 Eigenvalues --- 0.35551 0.35561 0.35566 0.35577 0.35579 Eigenvalues --- 0.35798 0.35822 0.35853 0.36040 0.36091 Eigenvalues --- 0.36217 0.42203 0.42243 0.42368 0.42401 Eigenvalues --- 0.42464 0.42643 0.42719 0.42735 0.45993 Eigenvalues --- 0.46114 0.46341 0.46407 0.46596 0.46720 Eigenvalues --- 0.46746 0.46934 0.47005 0.47122 0.47215 Eigenvalues --- 0.47285 0.47333 0.47422 0.47716 0.51326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.81372765D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41360 0.29789 0.28851 Iteration 1 RMS(Cart)= 0.01291266 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00008303 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19716 0.00004 -0.00174 0.00125 -0.00049 3.19666 R2 3.77868 -0.00041 0.00292 -0.00336 -0.00043 3.77824 R3 3.50859 -0.00081 -0.00097 -0.00075 -0.00171 3.50688 R4 3.64481 -0.00024 -0.00477 0.00248 -0.00230 3.64251 R5 3.54205 0.00026 0.00054 -0.00029 0.00025 3.54230 R6 2.75583 -0.00017 -0.00158 0.00081 -0.00078 2.75504 R7 2.91067 -0.00013 -0.00053 0.00011 -0.00042 2.91025 R8 2.89195 -0.00010 0.00014 -0.00027 -0.00014 2.89182 R9 2.88114 0.00004 -0.00017 0.00021 0.00004 2.88118 R10 2.87502 0.00042 0.00062 0.00023 0.00085 2.87587 R11 2.05988 -0.00005 0.00007 -0.00006 0.00001 2.05989 R12 2.07003 0.00015 0.00054 -0.00015 0.00039 2.07042 R13 2.06046 -0.00009 -0.00018 -0.00000 -0.00019 2.06028 R14 2.06402 -0.00003 0.00012 -0.00012 -0.00001 2.06401 R15 2.06353 -0.00017 -0.00035 -0.00001 -0.00036 2.06317 R16 2.05898 0.00007 0.00019 -0.00002 0.00017 2.05915 R17 2.06197 0.00004 0.00022 -0.00010 0.00012 2.06209 R18 2.64278 -0.00040 -0.00075 0.00009 -0.00065 2.64213 R19 2.63555 -0.00029 -0.00077 0.00022 -0.00056 2.63500 R20 2.62513 -0.00048 -0.00074 0.00001 -0.00073 2.62441 R21 2.04705 0.00014 0.00039 -0.00007 0.00033 2.04737 R22 2.63334 -0.00023 -0.00102 0.00045 -0.00057 2.63277 R23 2.04696 0.00012 0.00032 -0.00006 0.00027 2.04723 R24 2.61840 -0.00077 -0.00029 -0.00064 -0.00093 2.61747 R25 2.04378 -0.00016 -0.00014 -0.00013 -0.00027 2.04352 R26 2.62440 -0.00059 -0.00028 -0.00047 -0.00074 2.62365 R27 3.64815 -0.00099 -0.00667 0.00165 -0.00502 3.64312 R28 2.04067 -0.00023 -0.00025 -0.00017 -0.00042 2.04026 R29 2.64369 -0.00081 -0.00089 -0.00027 -0.00116 2.64252 R30 2.63788 -0.00062 -0.00075 -0.00008 -0.00084 2.63704 R31 2.62872 -0.00032 -0.00082 0.00020 -0.00061 2.62810 R32 2.04794 -0.00000 0.00006 -0.00005 0.00001 2.04795 R33 2.63157 -0.00044 -0.00094 0.00013 -0.00081 2.63076 R34 2.04785 -0.00003 0.00007 -0.00010 -0.00003 2.04783 R35 2.62915 -0.00063 -0.00111 0.00005 -0.00106 2.62808 R36 2.04733 0.00001 0.00005 -0.00002 0.00003 2.04736 R37 2.63333 -0.00031 -0.00072 0.00017 -0.00055 2.63278 R38 2.04783 0.00004 0.00017 -0.00006 0.00010 2.04794 R39 2.04340 0.00042 0.00053 0.00002 0.00055 2.04395 R40 2.64380 -0.00064 -0.00083 -0.00014 -0.00097 2.64283 R41 2.64768 -0.00048 -0.00081 0.00002 -0.00079 2.64689 R42 2.63865 -0.00081 -0.00130 -0.00003 -0.00132 2.63732 R43 2.04044 0.00005 -0.00021 0.00025 0.00004 2.04048 R44 2.62664 -0.00055 -0.00119 0.00023 -0.00097 2.62567 R45 2.04923 -0.00010 -0.00016 -0.00003 -0.00019 2.04904 R46 2.63374 -0.00069 -0.00131 0.00014 -0.00117 2.63257 R47 2.04818 -0.00005 -0.00003 -0.00005 -0.00008 2.04810 R48 2.62830 -0.00073 -0.00136 0.00017 -0.00119 2.62711 R49 2.04886 -0.00006 -0.00009 -0.00002 -0.00011 2.04874 R50 2.04822 -0.00002 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-0.00044 -0.00069 -0.00112 3.13919 D139 3.13839 0.00008 0.00192 0.00040 0.00232 3.14070 D140 -0.00191 0.00001 0.00052 -0.00011 0.00041 -0.00151 D141 0.00266 -0.00004 -0.00137 0.00027 -0.00110 0.00156 D142 -3.13927 -0.00005 -0.00182 0.00012 -0.00170 -3.14096 D143 -3.14022 0.00003 0.00003 0.00077 0.00080 -3.13942 D144 0.00103 0.00002 -0.00041 0.00063 0.00021 0.00125 D145 0.00233 -0.00004 -0.00069 -0.00054 -0.00123 0.00110 D146 -3.13787 -0.00003 -0.00131 0.00021 -0.00110 -3.13898 D147 -3.13893 -0.00002 -0.00024 -0.00040 -0.00064 -3.13957 D148 0.00405 -0.00002 -0.00087 0.00035 -0.00051 0.00354 D149 3.05752 -0.00000 0.00176 -0.00002 0.00174 3.05926 D150 -0.07999 0.00001 0.00067 0.00006 0.00072 -0.07927 D151 0.01494 -0.00009 -0.00155 -0.00115 -0.00270 0.01224 D152 -3.12257 -0.00008 -0.00264 -0.00107 -0.00372 -3.12629 D153 -3.09118 -0.00010 -0.00201 -0.00004 -0.00205 -3.09323 D154 0.04369 -0.00001 -0.00210 0.00024 -0.00185 0.04184 D155 -0.04799 0.00008 0.00131 0.00114 0.00245 -0.04554 D156 3.08689 0.00016 0.00122 0.00142 0.00264 3.08953 D157 0.02204 0.00004 0.00073 0.00051 0.00124 0.02327 D158 -3.12641 0.00003 0.00065 0.00004 0.00069 -3.12572 D159 -3.12359 0.00003 0.00181 0.00044 0.00224 -3.12135 D160 0.01115 0.00002 0.00173 -0.00003 0.00169 0.01284 D161 -0.02649 0.00002 0.00036 0.00018 0.00054 -0.02595 D162 3.12581 -0.00000 0.00032 -0.00037 -0.00005 3.12576 D163 3.12200 0.00003 0.00044 0.00065 0.00110 3.12309 D164 -0.00889 0.00000 0.00040 0.00010 0.00050 -0.00838 D165 -0.00621 -0.00003 -0.00060 -0.00019 -0.00078 -0.00699 D166 -3.13225 -0.00004 -0.00002 -0.00050 -0.00052 -3.13277 D167 3.12469 -0.00001 -0.00055 0.00036 -0.00019 3.12450 D168 -0.00136 -0.00001 0.00003 0.00005 0.00007 -0.00128 D169 0.04421 -0.00001 -0.00025 -0.00049 -0.00074 0.04346 D170 -3.09081 -0.00010 -0.00015 -0.00077 -0.00092 -3.09173 D171 -3.11285 -0.00001 -0.00084 -0.00018 -0.00101 -3.11386 D172 0.03532 -0.00010 -0.00074 -0.00046 -0.00119 0.03413 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.074942 0.001800 NO RMS Displacement 0.012911 0.001200 NO Predicted change in Energy=-4.407189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.227071 -0.136995 0.014614 2 8 0 -0.041651 -0.359192 -1.081967 3 6 0 -0.518852 -1.688797 -0.721523 4 6 0 0.437630 -1.918216 0.463479 5 6 0 1.253843 -3.201892 0.508108 6 1 0 0.603741 -4.080846 0.580162 7 1 0 1.889938 -3.332237 -0.367700 8 1 0 1.904904 -3.219018 1.384914 9 1 0 -0.112502 -1.817292 1.399089 10 6 0 -0.348443 -2.608491 -1.932676 11 1 0 -0.949339 -2.235696 -2.764505 12 1 0 0.693441 -2.648481 -2.249267 13 1 0 -0.678846 -3.622955 -1.703672 14 6 0 -1.989080 -1.624276 -0.322979 15 6 0 -2.600204 -2.733679 0.269127 16 6 0 -3.943138 -2.701229 0.621511 17 6 0 -4.710482 -1.561433 0.391171 18 6 0 -4.094647 -0.469050 -0.197011 19 6 0 -2.753770 -0.481973 -0.556836 20 1 0 -2.298138 0.385031 -1.011110 21 35 0 -5.129293 1.123714 -0.527535 22 1 0 -5.755854 -1.531719 0.666310 23 1 0 -4.402993 -3.566619 1.083322 24 1 0 -2.023532 -3.629968 0.463860 25 6 0 2.908251 -0.737599 -0.492094 26 6 0 3.118259 -0.952301 -1.857824 27 6 0 4.333490 -1.443690 -2.322461 28 6 0 5.365115 -1.716474 -1.428377 29 6 0 5.169238 -1.494781 -0.069483 30 6 0 3.947353 -1.014878 0.397120 31 1 0 3.825852 -0.845044 1.458381 32 1 0 5.968780 -1.692962 0.634725 33 1 0 6.314716 -2.093398 -1.788897 34 1 0 4.475815 -1.605746 -3.384443 35 1 0 2.332616 -0.724175 -2.568594 36 6 0 1.481002 1.615061 -0.747753 37 6 0 0.555415 2.270852 -1.565735 38 6 0 0.802813 3.552551 -2.059471 39 6 0 1.985356 4.210736 -1.744925 40 6 0 2.919032 3.575631 -0.929082 41 6 0 2.664368 2.298927 -0.441382 42 1 0 3.409159 1.832356 0.192884 43 1 0 3.846860 4.074545 -0.672959 44 1 0 2.179864 5.205207 -2.129415 45 1 0 0.065016 4.032808 -2.692503 46 1 0 -0.370877 1.781191 -1.826754 47 6 0 1.197700 0.483508 1.783194 48 6 0 0.658703 1.732478 2.103885 49 6 0 0.550329 2.148203 3.429037 50 6 0 1.005132 1.332645 4.458253 51 6 0 1.541388 0.083569 4.155350 52 6 0 1.611940 -0.344049 2.834938 53 1 0 1.989972 -1.337344 2.634788 54 1 0 1.892203 -0.565810 4.948718 55 1 0 0.934883 1.660914 5.488411 56 1 0 0.115101 3.115244 3.651806 57 1 0 0.315159 2.392369 1.319334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670686 0.0814439 0.0761290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.4195371392 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003852 -0.000743 0.000344 Ang= -0.45 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48048012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3875 3453. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2004. Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 1889 1869. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526255 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000241850 -0.000060799 -0.000143188 2 8 0.000152093 -0.000087808 0.000193011 3 6 0.000084737 -0.000002883 0.000051993 4 6 -0.000332476 0.000224255 0.000046114 5 6 -0.000012968 -0.000094962 -0.000026658 6 1 0.000032294 0.000002710 -0.000002955 7 1 0.000022748 0.000020429 -0.000024357 8 1 -0.000005799 -0.000025678 0.000015285 9 1 0.000035937 0.000002892 0.000018863 10 6 -0.000073087 0.000054039 -0.000025359 11 1 0.000019016 0.000001769 -0.000025590 12 1 -0.000009648 -0.000026114 -0.000016188 13 1 0.000021982 -0.000004094 0.000014510 14 6 0.000041820 0.000046653 -0.000002317 15 6 -0.000052384 0.000084135 0.000071790 16 6 -0.000062994 -0.000081038 -0.000053583 17 6 -0.000102528 -0.000028032 -0.000021992 18 6 0.000005179 0.000051079 0.000036243 19 6 0.000026542 0.000025508 0.000030484 20 1 0.000026965 0.000015918 -0.000000319 21 35 0.000101129 -0.000077634 -0.000053370 22 1 -0.000040452 -0.000024094 -0.000017571 23 1 0.000031406 -0.000004851 -0.000004025 24 1 0.000019114 -0.000020979 -0.000022106 25 6 -0.000106353 -0.000012503 0.000028783 26 6 0.000010299 -0.000014559 -0.000062773 27 6 0.000081578 0.000079968 -0.000115200 28 6 0.000004102 0.000092872 0.000034621 29 6 -0.000065145 -0.000045333 0.000102775 30 6 -0.000050640 -0.000090326 0.000021153 31 1 -0.000023207 0.000019735 0.000013025 32 1 0.000007893 -0.000007653 -0.000010956 33 1 -0.000004997 0.000000507 -0.000007075 34 1 -0.000013783 0.000001322 -0.000000196 35 1 -0.000017954 0.000051960 -0.000006921 36 6 -0.000184510 0.000166882 -0.000100000 37 6 -0.000039734 0.000024547 0.000055613 38 6 0.000033185 -0.000070529 -0.000136984 39 6 0.000137232 0.000005939 -0.000006477 40 6 0.000048964 -0.000020282 0.000122055 41 6 -0.000027997 -0.000021030 0.000098215 42 1 0.000040897 -0.000039332 -0.000037439 43 1 0.000011229 -0.000000862 0.000002847 44 1 0.000002546 0.000009065 -0.000006781 45 1 0.000018746 0.000001236 -0.000006340 46 1 -0.000036491 -0.000042303 -0.000043898 47 6 -0.000044355 0.000018016 -0.000085558 48 6 0.000086797 0.000026083 -0.000009252 49 6 0.000116883 -0.000102870 -0.000020734 50 6 -0.000013073 -0.000106343 0.000059097 51 6 -0.000099253 0.000056126 0.000045223 52 6 -0.000067187 0.000090927 0.000006913 53 1 0.000020238 -0.000021434 0.000022938 54 1 0.000014434 0.000010335 -0.000011718 55 1 0.000002172 0.000008454 0.000002635 56 1 0.000001945 -0.000007866 0.000005999 57 1 -0.000014934 -0.000051171 0.000007692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332476 RMS 0.000066722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260283 RMS 0.000048485 Search for a local minimum. Step number 4 out of a maximum of 342 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 1 2 3 4 DE= -4.32D-05 DEPred=-4.41D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 2.5227D-01 2.0535D-01 Trust test= 9.80D-01 RLast= 6.84D-02 DXMaxT set to 2.05D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00280 0.00362 0.00427 0.00443 0.00471 Eigenvalues --- 0.00472 0.00739 0.00879 0.01228 0.01305 Eigenvalues --- 0.01344 0.01458 0.02108 0.02118 0.02133 Eigenvalues --- 0.02142 0.02153 0.02157 0.02163 0.02167 Eigenvalues --- 0.02176 0.02180 0.02184 0.02191 0.02193 Eigenvalues --- 0.02201 0.02206 0.02208 0.02210 0.02211 Eigenvalues --- 0.02211 0.02212 0.02213 0.02214 0.02214 Eigenvalues --- 0.02217 0.02217 0.02221 0.02225 0.02238 Eigenvalues --- 0.02239 0.02251 0.02266 0.02267 0.02535 Eigenvalues --- 0.03391 0.04026 0.04351 0.05318 0.05414 Eigenvalues --- 0.05522 0.05602 0.05680 0.06008 0.07276 Eigenvalues --- 0.09353 0.09678 0.10246 0.12945 0.13580 Eigenvalues --- 0.14066 0.14928 0.15832 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16108 0.17031 0.17857 0.18049 Eigenvalues --- 0.21109 0.21956 0.21983 0.21995 0.22000 Eigenvalues --- 0.22000 0.22002 0.22046 0.22260 0.22767 Eigenvalues --- 0.23437 0.23449 0.23482 0.23556 0.24942 Eigenvalues --- 0.24989 0.24998 0.25445 0.26563 0.29322 Eigenvalues --- 0.29643 0.29963 0.30190 0.33632 0.34117 Eigenvalues --- 0.34287 0.34546 0.34637 0.34653 0.34797 Eigenvalues --- 0.34809 0.34834 0.35492 0.35505 0.35528 Eigenvalues --- 0.35533 0.35537 0.35539 0.35541 0.35543 Eigenvalues --- 0.35554 0.35561 0.35566 0.35577 0.35579 Eigenvalues --- 0.35794 0.35820 0.35833 0.36042 0.36099 Eigenvalues --- 0.36282 0.42225 0.42254 0.42379 0.42396 Eigenvalues --- 0.42454 0.42709 0.42714 0.42785 0.45980 Eigenvalues --- 0.46107 0.46359 0.46433 0.46602 0.46702 Eigenvalues --- 0.46754 0.46859 0.46999 0.47112 0.47160 Eigenvalues --- 0.47245 0.47334 0.47410 0.47696 0.47962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.77327546D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46633 0.23159 0.15562 0.14646 Iteration 1 RMS(Cart)= 0.00368750 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19666 0.00018 -0.00063 0.00095 0.00032 3.19698 R2 3.77824 -0.00015 0.00173 -0.00251 -0.00077 3.77747 R3 3.50688 -0.00007 0.00042 -0.00078 -0.00036 3.50652 R4 3.64251 -0.00001 -0.00122 0.00111 -0.00011 3.64240 R5 3.54230 -0.00008 0.00015 -0.00037 -0.00022 3.54208 R6 2.75504 -0.00007 -0.00039 0.00025 -0.00015 2.75489 R7 2.91025 -0.00006 -0.00005 -0.00011 -0.00016 2.91010 R8 2.89182 -0.00006 0.00014 -0.00029 -0.00014 2.89168 R9 2.88118 -0.00003 -0.00011 0.00005 -0.00006 2.88112 R10 2.87587 0.00010 -0.00014 0.00042 0.00028 2.87616 R11 2.05989 0.00001 0.00003 -0.00001 0.00002 2.05990 R12 2.07042 0.00003 0.00007 0.00001 0.00007 2.07050 R13 2.06028 -0.00003 0.00001 -0.00007 -0.00007 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D138 3.13919 0.00000 0.00038 -0.00042 -0.00005 3.13915 D139 3.14070 0.00001 -0.00025 0.00100 0.00075 3.14145 D140 -0.00151 0.00000 0.00005 0.00011 0.00016 -0.00135 D141 0.00156 -0.00002 -0.00012 -0.00063 -0.00074 0.00082 D142 -3.14096 -0.00001 -0.00003 -0.00068 -0.00071 3.14151 D143 -3.13942 -0.00001 -0.00041 0.00027 -0.00015 -3.13957 D144 0.00125 -0.00000 -0.00033 0.00021 -0.00012 0.00113 D145 0.00110 0.00001 0.00030 -0.00042 -0.00012 0.00098 D146 -3.13898 -0.00001 -0.00008 -0.00051 -0.00060 -3.13957 D147 -3.13957 0.00000 0.00022 -0.00037 -0.00015 -3.13972 D148 0.00354 -0.00002 -0.00017 -0.00046 -0.00063 0.00291 D149 3.05926 -0.00001 -0.00003 -0.00043 -0.00046 3.05880 D150 -0.07927 -0.00002 -0.00004 -0.00086 -0.00090 -0.08017 D151 0.01224 0.00001 0.00064 -0.00051 0.00013 0.01237 D152 -3.12629 -0.00001 0.00063 -0.00094 -0.00031 -3.12659 D153 -3.09323 0.00002 0.00006 0.00045 0.00051 -3.09272 D154 0.04184 0.00001 -0.00008 0.00031 0.00022 0.04206 D155 -0.04554 -0.00000 -0.00064 0.00054 -0.00009 -0.04563 D156 3.08953 -0.00002 -0.00078 0.00040 -0.00037 3.08915 D157 0.02327 -0.00000 -0.00029 0.00022 -0.00006 0.02321 D158 -3.12572 -0.00000 -0.00003 -0.00006 -0.00009 -3.12581 D159 -3.12135 0.00001 -0.00027 0.00065 0.00037 -3.12098 D160 0.01284 0.00001 -0.00002 0.00037 0.00035 0.01319 D161 -0.02595 -0.00000 -0.00010 0.00005 -0.00005 -0.02600 D162 3.12576 0.00000 0.00019 -0.00005 0.00014 3.12591 D163 3.12309 -0.00000 -0.00036 0.00033 -0.00003 3.12307 D164 -0.00838 0.00001 -0.00006 0.00023 0.00017 -0.00821 D165 -0.00699 0.00000 0.00011 -0.00002 0.00009 -0.00690 D166 -3.13277 0.00001 0.00027 -0.00002 0.00025 -3.13252 D167 3.12450 -0.00000 -0.00018 0.00008 -0.00010 3.12439 D168 -0.00128 0.00000 -0.00003 0.00008 0.00005 -0.00123 D169 0.04346 -0.00000 0.00027 -0.00029 -0.00002 0.04344 D170 -3.09173 0.00001 0.00041 -0.00015 0.00026 -3.09148 D171 -3.11386 -0.00001 0.00011 -0.00029 -0.00018 -3.11404 D172 0.03413 0.00001 0.00025 -0.00016 0.00010 0.03423 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.031140 0.001800 NO RMS Displacement 0.003687 0.001200 NO Predicted change in Energy=-3.077063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.226257 -0.137901 0.015292 2 8 0 -0.042349 -0.357889 -1.082128 3 6 0 -0.520457 -1.687610 -0.723642 4 6 0 0.435376 -1.918704 0.461451 5 6 0 1.251245 -3.202822 0.504777 6 1 0 0.600952 -4.081751 0.575985 7 1 0 1.887464 -3.332537 -0.370992 8 1 0 1.902323 -3.221061 1.381521 9 1 0 -0.115251 -1.818828 1.396894 10 6 0 -0.349629 -2.605563 -1.935962 11 1 0 -0.949814 -2.231270 -2.767573 12 1 0 0.692467 -2.645542 -2.251981 13 1 0 -0.680672 -3.620247 -1.708737 14 6 0 -1.990811 -1.622812 -0.325724 15 6 0 -2.602926 -2.732674 0.264309 16 6 0 -3.945914 -2.699835 0.616040 17 6 0 -4.712319 -1.559146 0.387074 18 6 0 -4.095531 -0.466386 -0.199045 19 6 0 -2.754586 -0.479674 -0.558182 20 1 0 -2.298158 0.387743 -1.010754 21 35 0 -5.128718 1.127217 -0.527515 22 1 0 -5.757768 -1.528927 0.661670 23 1 0 -4.406549 -3.565669 1.076324 24 1 0 -2.026866 -3.629629 0.458028 25 6 0 2.907213 -0.737801 -0.492298 26 6 0 3.117248 -0.949790 -1.858295 27 6 0 4.332689 -1.439674 -2.323776 28 6 0 5.364568 -1.713240 -1.430396 29 6 0 5.168815 -1.493688 -0.071275 30 6 0 3.946699 -1.015409 0.396229 31 1 0 3.825232 -0.846711 1.457699 32 1 0 5.968708 -1.692211 0.632460 33 1 0 6.314471 -2.088678 -1.791680 34 1 0 4.475154 -1.599382 -3.386095 35 1 0 2.331497 -0.720109 -2.568453 36 6 0 1.482348 1.615142 -0.743924 37 6 0 0.556291 2.275592 -1.557471 38 6 0 0.807059 3.556922 -2.050114 39 6 0 1.993524 4.209641 -1.739462 40 6 0 2.928167 3.569250 -0.929121 41 6 0 2.670168 2.293077 -0.442223 42 1 0 3.416116 1.821912 0.187363 43 1 0 3.859396 4.063621 -0.676608 44 1 0 2.190579 5.203883 -2.123232 45 1 0 0.068730 4.041128 -2.679470 46 1 0 -0.372620 1.789810 -1.816197 47 6 0 1.197106 0.479568 1.784815 48 6 0 0.660862 1.729148 2.107043 49 6 0 0.552009 2.142638 3.432741 50 6 0 1.003469 1.324210 4.460997 51 6 0 1.536833 0.074426 4.156572 52 6 0 1.607903 -0.350911 2.835509 53 1 0 1.983389 -1.344920 2.633874 54 1 0 1.884842 -0.577329 4.949263 55 1 0 0.932674 1.650790 5.491662 56 1 0 0.118976 3.110373 3.656702 57 1 0 0.320288 2.391323 1.323116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671443 0.0814264 0.0761314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6343131218 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000773 0.000144 0.000343 Ang= -0.10 deg. ExpMin= 3.48D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48096048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2078 1809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1890 1870. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -4073.67526389 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000266402 0.000037415 -0.000132604 2 8 -0.000097638 -0.000060084 0.000162488 3 6 0.000030429 -0.000020343 0.000016628 4 6 -0.000175979 0.000101531 0.000015890 5 6 0.000015584 -0.000038937 -0.000009608 6 1 0.000002662 0.000003763 -0.000003717 7 1 -0.000002028 0.000009141 -0.000003670 8 1 -0.000000079 -0.000013336 0.000001083 9 1 0.000030087 -0.000016608 0.000006357 10 6 -0.000009774 0.000027468 -0.000013628 11 1 0.000002577 -0.000001374 -0.000000807 12 1 -0.000002510 -0.000000982 -0.000005481 13 1 0.000012610 -0.000006972 0.000007653 14 6 0.000001068 -0.000008500 -0.000017312 15 6 0.000002511 0.000019358 0.000016262 16 6 0.000012361 -0.000015945 -0.000013000 17 6 -0.000000242 -0.000008309 -0.000004404 18 6 -0.000007184 0.000028452 0.000018622 19 6 0.000005682 -0.000025707 -0.000015918 20 1 0.000000619 -0.000004071 -0.000001155 21 35 -0.000010952 0.000006890 0.000007005 22 1 -0.000005242 -0.000001670 -0.000000687 23 1 0.000006259 -0.000002072 -0.000000724 24 1 0.000001927 -0.000007657 -0.000004912 25 6 -0.000024937 -0.000002446 0.000013062 26 6 0.000021478 -0.000037918 0.000004448 27 6 0.000003179 0.000009507 -0.000012143 28 6 -0.000009277 0.000012441 0.000005269 29 6 -0.000013958 -0.000001964 -0.000003280 30 6 0.000023722 -0.000013678 -0.000003486 31 1 0.000013391 0.000020405 0.000007136 32 1 0.000003237 0.000001105 -0.000004771 33 1 0.000004074 -0.000001411 0.000001656 34 1 0.000000061 -0.000005693 0.000005563 35 1 0.000012349 0.000008900 0.000002982 36 6 -0.000067614 -0.000057308 0.000025770 37 6 0.000020831 0.000036395 -0.000001142 38 6 -0.000005858 -0.000017042 -0.000012943 39 6 0.000009766 -0.000020271 0.000000860 40 6 -0.000016849 0.000015363 0.000022832 41 6 0.000027039 0.000067946 -0.000024318 42 1 -0.000014187 0.000012552 0.000009416 43 1 -0.000001097 -0.000004086 -0.000001719 44 1 -0.000004594 0.000008244 0.000000936 45 1 -0.000002202 0.000002385 0.000003998 46 1 0.000010961 0.000003551 -0.000001470 47 6 -0.000037185 -0.000031629 -0.000036294 48 6 -0.000008343 0.000006085 -0.000011792 49 6 0.000007653 -0.000000802 -0.000014598 50 6 -0.000013630 -0.000003920 0.000017244 51 6 -0.000002240 -0.000007809 0.000002019 52 6 0.000009026 0.000011618 -0.000015579 53 1 -0.000012170 -0.000009648 -0.000010501 54 1 0.000001429 -0.000001251 -0.000002312 55 1 -0.000003284 0.000005958 0.000003537 56 1 -0.000004820 0.000007941 0.000001528 57 1 -0.000005100 -0.000014968 0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266402 RMS 0.000035196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145928 RMS 0.000018971 Search for a local minimum. Step number 5 out of a maximum of 342 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 1 2 3 4 5 DE= -1.34D-06 DEPred=-3.08D-06 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.83D-02 DXMaxT set to 2.05D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00330 0.00362 0.00428 0.00443 0.00469 Eigenvalues --- 0.00478 0.00739 0.00867 0.01295 0.01338 Eigenvalues --- 0.01458 0.01504 0.02090 0.02107 0.02131 Eigenvalues --- 0.02150 0.02153 0.02157 0.02167 0.02170 Eigenvalues --- 0.02174 0.02180 0.02182 0.02191 0.02193 Eigenvalues --- 0.02201 0.02206 0.02208 0.02210 0.02211 Eigenvalues --- 0.02211 0.02212 0.02214 0.02214 0.02217 Eigenvalues --- 0.02217 0.02220 0.02225 0.02229 0.02239 Eigenvalues --- 0.02243 0.02251 0.02266 0.02296 0.02533 Eigenvalues --- 0.03399 0.04030 0.04309 0.05244 0.05331 Eigenvalues --- 0.05515 0.05602 0.05681 0.05995 0.06998 Eigenvalues --- 0.09327 0.09657 0.10018 0.13033 0.13211 Eigenvalues --- 0.14652 0.15345 0.15912 0.15983 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 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 0.16043 Eigenvalues --- 0.16088 0.16605 0.17200 0.17719 0.18033 Eigenvalues --- 0.21147 0.21927 0.21989 0.21995 0.22000 Eigenvalues --- 0.22002 0.22045 0.22062 0.22303 0.22738 Eigenvalues --- 0.23384 0.23455 0.23492 0.23555 0.24988 Eigenvalues --- 0.24993 0.25014 0.25204 0.28308 0.29285 Eigenvalues --- 0.29780 0.29915 0.30210 0.33328 0.33900 Eigenvalues --- 0.34118 0.34547 0.34632 0.34652 0.34796 Eigenvalues --- 0.34810 0.34836 0.35494 0.35506 0.35509 Eigenvalues --- 0.35533 0.35539 0.35540 0.35541 0.35549 Eigenvalues --- 0.35559 0.35566 0.35575 0.35579 0.35639 Eigenvalues --- 0.35800 0.35814 0.35849 0.36073 0.36114 Eigenvalues --- 0.36330 0.42224 0.42286 0.42390 0.42397 Eigenvalues --- 0.42468 0.42677 0.42712 0.42783 0.45901 Eigenvalues --- 0.46087 0.46212 0.46379 0.46604 0.46674 Eigenvalues --- 0.46751 0.46864 0.46990 0.47121 0.47219 Eigenvalues --- 0.47225 0.47336 0.47436 0.47725 0.48345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.30652739D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83500 0.42317 -0.09169 -0.07542 -0.09105 Iteration 1 RMS(Cart)= 0.00216564 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19698 0.00015 0.00033 0.00034 0.00067 3.19765 R2 3.77747 -0.00010 -0.00083 -0.00045 -0.00128 3.77619 R3 3.50652 0.00000 -0.00010 -0.00006 -0.00016 3.50635 R4 3.64240 0.00005 0.00083 -0.00036 0.00048 3.64287 R5 3.54208 0.00001 -0.00005 -0.00004 -0.00009 3.54199 R6 2.75489 0.00001 0.00029 -0.00025 0.00004 2.75493 R7 2.91010 -0.00000 0.00007 -0.00011 -0.00004 2.91005 R8 2.89168 -0.00002 -0.00005 -0.00011 -0.00016 2.89152 R9 2.88112 -0.00002 0.00007 -0.00016 -0.00009 2.88103 R10 2.87616 0.00004 -0.00001 0.00028 0.00027 2.87643 R11 2.05990 -0.00001 -0.00002 0.00001 -0.00002 2.05989 R12 2.07050 0.00000 -0.00007 0.00008 0.00001 2.07051 R13 2.06021 -0.00001 0.00002 -0.00007 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-0.00125 D138 3.13915 0.00001 -0.00015 0.00049 0.00034 3.13948 D139 3.14145 -0.00001 -0.00009 -0.00018 -0.00027 3.14118 D140 -0.00135 0.00000 -0.00007 0.00016 0.00008 -0.00127 D141 0.00082 0.00001 0.00024 -0.00015 0.00009 0.00090 D142 3.14151 0.00001 0.00021 -0.00006 0.00015 -3.14152 D143 -3.13957 -0.00000 0.00022 -0.00049 -0.00027 -3.13983 D144 0.00113 -0.00000 0.00019 -0.00039 -0.00020 0.00093 D145 0.00098 0.00000 -0.00010 0.00039 0.00029 0.00127 D146 -3.13957 0.00000 0.00020 -0.00020 -0.00000 -3.13957 D147 -3.13972 0.00000 -0.00007 0.00030 0.00023 -3.13949 D148 0.00291 0.00000 0.00022 -0.00029 -0.00007 0.00284 D149 3.05880 0.00000 0.00002 -0.00007 -0.00006 3.05874 D150 -0.08017 0.00000 0.00016 -0.00033 -0.00016 -0.08033 D151 0.01237 -0.00001 -0.00027 -0.00016 -0.00043 0.01194 D152 -3.12659 -0.00001 -0.00012 -0.00041 -0.00053 -3.12712 D153 -3.09272 -0.00000 -0.00004 0.00009 0.00005 -3.09267 D154 0.04206 0.00001 0.00011 0.00019 0.00031 0.04237 D155 -0.04563 0.00001 0.00027 0.00013 0.00040 -0.04523 D156 3.08915 0.00001 0.00041 0.00024 0.00066 3.08981 D157 0.02321 0.00000 0.00012 0.00001 0.00013 0.02334 D158 -3.12581 0.00000 0.00001 0.00014 0.00015 -3.12566 D159 -3.12098 0.00000 -0.00003 0.00026 0.00024 -3.12075 D160 0.01319 0.00000 -0.00014 0.00039 0.00025 0.01344 D161 -0.02600 0.00000 0.00004 0.00016 0.00020 -0.02580 D162 3.12591 0.00000 -0.00013 0.00022 0.00009 3.12599 D163 3.12307 0.00000 0.00016 0.00003 0.00018 3.12325 D164 -0.00821 0.00000 -0.00002 0.00009 0.00007 -0.00814 D165 -0.00690 -0.00001 -0.00005 -0.00018 -0.00023 -0.00713 D166 -3.13252 -0.00001 -0.00018 -0.00006 -0.00024 -3.13276 D167 3.12439 -0.00000 0.00013 -0.00024 -0.00012 3.12428 D168 -0.00123 -0.00000 -0.00000 -0.00013 -0.00013 -0.00136 D169 0.04344 -0.00000 -0.00011 0.00003 -0.00008 0.04336 D170 -3.09148 -0.00001 -0.00026 -0.00007 -0.00033 -3.09181 D171 -3.11404 0.00000 0.00002 -0.00009 -0.00007 -3.11411 D172 0.03423 -0.00001 -0.00013 -0.00019 -0.00032 0.03391 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016020 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-6.339647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.226022 -0.138627 0.015240 2 8 0 -0.042791 -0.360346 -1.082140 3 6 0 -0.520907 -1.689341 -0.720902 4 6 0 0.435200 -1.917935 0.464426 5 6 0 1.251556 -3.201851 0.509490 6 1 0 0.601585 -4.080839 0.582999 7 1 0 1.887005 -3.333020 -0.366589 8 1 0 1.903495 -3.218238 1.385603 9 1 0 -0.115278 -1.816936 1.399825 10 6 0 -0.350250 -2.609601 -1.931388 11 1 0 -0.950613 -2.237016 -2.763617 12 1 0 0.691814 -2.650041 -2.247527 13 1 0 -0.681125 -3.623927 -1.702185 14 6 0 -1.991100 -1.623704 -0.322716 15 6 0 -2.603275 -2.732564 0.269087 16 6 0 -3.946124 -2.698967 0.621062 17 6 0 -4.712375 -1.558427 0.390552 18 6 0 -4.095522 -0.466736 -0.197330 19 6 0 -2.754690 -0.480782 -0.556768 20 1 0 -2.298193 0.385847 -1.010736 21 35 0 -5.128490 1.126562 -0.528016 22 1 0 -5.757732 -1.527554 0.665320 23 1 0 -4.406787 -3.564068 1.082737 24 1 0 -2.027295 -3.629339 0.464003 25 6 0 2.906825 -0.738938 -0.492054 26 6 0 3.115893 -0.954986 -1.857517 27 6 0 4.331394 -1.445192 -2.322438 28 6 0 5.364240 -1.715031 -1.429097 29 6 0 5.169339 -1.491706 -0.070508 30 6 0 3.947106 -1.013284 0.396515 31 1 0 3.826082 -0.841749 1.457609 32 1 0 5.969899 -1.687595 0.633224 33 1 0 6.314192 -2.090698 -1.790014 34 1 0 4.473149 -1.607963 -3.384398 35 1 0 2.329288 -0.728181 -2.567658 36 6 0 1.481627 1.613541 -0.746793 37 6 0 0.556581 2.271265 -1.563633 38 6 0 0.806891 3.551992 -2.058007 39 6 0 1.991554 4.206978 -1.745422 40 6 0 2.924877 3.569487 -0.931373 41 6 0 2.667434 2.293864 -0.442814 42 1 0 3.412365 1.824979 0.189682 43 1 0 3.854665 4.065704 -0.677170 44 1 0 2.188089 5.200899 -2.130301 45 1 0 0.069462 4.034037 -2.690070 46 1 0 -0.370924 1.783667 -1.823904 47 6 0 1.198145 0.482458 1.783469 48 6 0 0.660763 1.732055 2.103483 49 6 0 0.552773 2.148294 3.428357 50 6 0 1.006384 1.332742 4.457893 51 6 0 1.541284 0.083117 4.155668 52 6 0 1.611491 -0.345047 2.835483 53 1 0 1.988544 -1.338827 2.635567 54 1 0 1.891198 -0.566347 4.949416 55 1 0 0.936153 1.661497 5.487909 56 1 0 0.118689 3.115946 3.650662 57 1 0 0.318729 2.392054 1.318340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671498 0.0814357 0.0761349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7280149196 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.91D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000848 -0.000144 -0.000036 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47928027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 3320 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2060 1920. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526496 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000045286 0.000044641 -0.000024031 2 8 -0.000033764 -0.000060599 0.000068170 3 6 -0.000039752 -0.000006387 0.000001437 4 6 -0.000033731 0.000036521 -0.000014958 5 6 0.000004710 0.000004789 -0.000012262 6 1 -0.000011453 0.000007544 -0.000003649 7 1 -0.000004547 0.000002466 0.000003252 8 1 0.000001356 0.000003152 -0.000010697 9 1 0.000017595 -0.000001916 -0.000018054 10 6 0.000028625 -0.000012810 0.000001780 11 1 -0.000004593 0.000001671 0.000007049 12 1 0.000006784 0.000011483 0.000010962 13 1 -0.000004737 -0.000007059 0.000002896 14 6 -0.000020081 -0.000018983 -0.000000829 15 6 0.000021596 -0.000011371 -0.000011456 16 6 0.000016288 0.000029207 0.000017270 17 6 0.000061130 -0.000025026 -0.000016280 18 6 -0.000051693 0.000037670 0.000027980 19 6 0.000017789 -0.000033344 -0.000029471 20 1 -0.000010857 -0.000006271 -0.000003888 21 35 -0.000012728 0.000009637 0.000008243 22 1 0.000004766 0.000011461 0.000009047 23 1 -0.000008078 0.000001692 0.000001321 24 1 -0.000005621 0.000001519 0.000002297 25 6 0.000024765 0.000020660 0.000009546 26 6 -0.000016740 -0.000029516 0.000018031 27 6 -0.000027820 -0.000012521 0.000022667 28 6 0.000001935 -0.000018160 -0.000004017 29 6 0.000019401 0.000015369 -0.000024573 30 6 -0.000003841 0.000008171 -0.000041253 31 1 -0.000002696 -0.000018691 0.000004958 32 1 -0.000002449 0.000001812 0.000000655 33 1 0.000000480 -0.000000928 0.000001349 34 1 0.000005650 -0.000003604 0.000000755 35 1 0.000004262 -0.000003665 -0.000001128 36 6 0.000022465 0.000027628 0.000031726 37 6 0.000011488 -0.000032746 0.000015485 38 6 -0.000025379 0.000012948 0.000015967 39 6 -0.000031292 0.000002823 0.000012124 40 6 -0.000009211 -0.000002402 -0.000030469 41 6 0.000017482 -0.000036628 -0.000022198 42 1 -0.000006149 0.000011108 0.000007035 43 1 -0.000004120 -0.000000819 -0.000002429 44 1 -0.000002743 -0.000002569 0.000003507 45 1 -0.000006770 0.000001262 0.000005183 46 1 0.000009719 0.000011300 -0.000000719 47 6 0.000014918 -0.000065210 -0.000065539 48 6 -0.000012858 0.000030190 0.000024130 49 6 -0.000025297 0.000022686 0.000007279 50 6 -0.000003293 0.000021839 -0.000015898 51 6 0.000031032 -0.000010192 -0.000008350 52 6 0.000031552 0.000004651 0.000010746 53 1 0.000004447 0.000008650 0.000008493 54 1 -0.000005307 -0.000001406 0.000000574 55 1 -0.000002107 0.000001245 0.000000473 56 1 -0.000003704 0.000004707 -0.000000544 57 1 0.000007889 0.000012321 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068170 RMS 0.000020116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058491 RMS 0.000014258 Search for a local minimum. Step number 6 out of a maximum of 342 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 1 2 3 4 5 6 DE= -1.07D-06 DEPred=-6.34D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 3.4535D-01 3.9364D-02 Trust test= 1.69D+00 RLast= 1.31D-02 DXMaxT set to 2.05D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00293 0.00362 0.00428 0.00440 0.00462 Eigenvalues --- 0.00478 0.00733 0.00842 0.01320 0.01341 Eigenvalues --- 0.01458 0.01540 0.02106 0.02120 0.02129 Eigenvalues --- 0.02147 0.02153 0.02166 0.02168 0.02172 Eigenvalues --- 0.02177 0.02182 0.02190 0.02191 0.02200 Eigenvalues --- 0.02203 0.02207 0.02208 0.02210 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02216 0.02217 Eigenvalues --- 0.02218 0.02224 0.02226 0.02229 0.02239 Eigenvalues --- 0.02251 0.02266 0.02274 0.02294 0.02533 Eigenvalues --- 0.03334 0.03935 0.04210 0.05291 0.05333 Eigenvalues --- 0.05508 0.05602 0.05680 0.05930 0.06427 Eigenvalues --- 0.09473 0.09599 0.10133 0.12913 0.13317 Eigenvalues --- 0.14856 0.15140 0.15921 0.15992 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 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 --- 0.16000 0.16000 0.16000 0.16043 0.16076 Eigenvalues --- 0.16168 0.16577 0.17194 0.17903 0.18043 Eigenvalues --- 0.21308 0.21916 0.21995 0.22000 0.22002 Eigenvalues --- 0.22014 0.22050 0.22057 0.22514 0.22832 Eigenvalues --- 0.23451 0.23489 0.23552 0.23732 0.24986 Eigenvalues --- 0.24995 0.25114 0.26133 0.28300 0.29382 Eigenvalues --- 0.29856 0.29863 0.30152 0.32333 0.33898 Eigenvalues --- 0.34127 0.34551 0.34649 0.34657 0.34797 Eigenvalues --- 0.34815 0.34882 0.35495 0.35506 0.35525 Eigenvalues --- 0.35534 0.35539 0.35540 0.35541 0.35549 Eigenvalues --- 0.35560 0.35566 0.35575 0.35579 0.35645 Eigenvalues --- 0.35800 0.35839 0.35911 0.36095 0.36149 Eigenvalues --- 0.36327 0.42208 0.42294 0.42392 0.42410 Eigenvalues --- 0.42501 0.42694 0.42734 0.42786 0.46018 Eigenvalues --- 0.46092 0.46298 0.46384 0.46616 0.46729 Eigenvalues --- 0.46758 0.46940 0.47010 0.47127 0.47217 Eigenvalues --- 0.47334 0.47336 0.47438 0.47720 0.53937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.69045792D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10558 0.12472 -0.08609 -0.05307 -0.04424 RFO-DIIS coefs: -0.04690 Iteration 1 RMS(Cart)= 0.00080464 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19765 0.00006 0.00035 0.00006 0.00041 3.19806 R2 3.77619 -0.00005 -0.00083 0.00003 -0.00081 3.77539 R3 3.50635 0.00004 -0.00020 0.00024 0.00004 3.50640 R4 3.64287 0.00003 0.00045 -0.00010 0.00034 3.64322 R5 3.54199 0.00005 -0.00011 0.00025 0.00014 3.54213 R6 2.75493 0.00001 0.00011 -0.00005 0.00005 2.75498 R7 2.91005 0.00005 -0.00002 0.00010 0.00008 2.91014 R8 2.89152 0.00002 -0.00009 0.00008 -0.00001 2.89151 R9 2.88103 0.00000 0.00001 -0.00002 -0.00001 2.88101 R10 2.87643 -0.00001 0.00012 -0.00004 0.00008 2.87650 R11 2.05989 0.00001 -0.00001 0.00002 0.00001 2.05990 R12 2.07051 -0.00001 -0.00001 -0.00001 -0.00002 2.07049 R13 2.06016 -0.00000 -0.00002 -0.00000 -0.00002 2.06014 R14 2.06393 0.00001 -0.00003 0.00004 0.00000 2.06393 R15 2.06306 0.00001 -0.00002 0.00003 0.00001 2.06306 R16 2.05926 -0.00002 0.00001 -0.00004 -0.00002 2.05924 R17 2.06220 -0.00000 0.00000 0.00001 0.00001 2.06221 R18 2.64194 0.00003 -0.00001 0.00004 0.00003 2.64197 R19 2.63488 0.00000 0.00002 -0.00002 -0.00000 2.63488 R20 2.62411 0.00003 -0.00004 0.00004 -0.00000 2.62410 R21 2.04750 -0.00001 0.00001 -0.00001 0.00000 2.04750 R22 2.63283 -0.00001 0.00008 -0.00006 0.00003 2.63286 R23 2.04733 -0.00001 0.00001 -0.00001 -0.00000 2.04732 R24 2.61705 0.00006 -0.00017 0.00019 0.00002 2.61707 R25 2.04337 0.00002 -0.00004 0.00005 0.00001 2.04338 R26 2.62340 0.00005 -0.00012 0.00016 0.00005 2.62345 R27 3.64231 0.00002 0.00014 -0.00003 0.00011 3.64242 R28 2.04014 0.00001 -0.00004 0.00005 0.00001 2.04014 R29 2.64216 0.00005 -0.00010 0.00014 0.00004 2.64220 R30 2.63683 0.00004 -0.00004 0.00009 0.00004 2.63687 R31 2.62794 0.00001 0.00001 -0.00001 0.00000 2.62794 R32 2.04797 -0.00000 -0.00001 -0.00000 -0.00001 2.04796 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-0.00044 3.08938 D157 0.02334 -0.00000 0.00006 -0.00025 -0.00018 0.02316 D158 -3.12566 -0.00000 -0.00001 -0.00012 -0.00012 -3.12578 D159 -3.12075 -0.00001 0.00015 -0.00031 -0.00016 -3.12091 D160 0.01344 -0.00000 0.00008 -0.00018 -0.00010 0.01334 D161 -0.02580 -0.00000 0.00003 -0.00015 -0.00012 -0.02592 D162 3.12599 0.00000 -0.00002 0.00007 0.00005 3.12604 D163 3.12325 -0.00001 0.00010 -0.00029 -0.00019 3.12307 D164 -0.00814 -0.00000 0.00006 -0.00007 -0.00001 -0.00815 D165 -0.00713 0.00000 -0.00002 0.00016 0.00013 -0.00700 D166 -3.13276 0.00000 -0.00004 0.00019 0.00015 -3.13261 D167 3.12428 0.00000 0.00002 -0.00006 -0.00004 3.12424 D168 -0.00136 -0.00000 0.00000 -0.00003 -0.00003 -0.00138 D169 0.04336 0.00000 -0.00008 0.00024 0.00016 0.04353 D170 -3.09181 0.00001 -0.00009 0.00023 0.00014 -3.09167 D171 -3.11411 0.00000 -0.00006 0.00021 0.00015 -3.11396 D172 0.03391 0.00001 -0.00007 0.00020 0.00013 0.03404 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003709 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-2.292505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.226038 -0.138779 0.015288 2 8 0 -0.042322 -0.359991 -1.083052 3 6 0 -0.520490 -1.689156 -0.722393 4 6 0 0.435460 -1.918074 0.463057 5 6 0 1.252365 -3.201708 0.507592 6 1 0 0.602707 -4.080928 0.580906 7 1 0 1.887719 -3.332303 -0.368629 8 1 0 1.904434 -3.218121 1.383610 9 1 0 -0.115157 -1.817942 1.398473 10 6 0 -0.349769 -2.609031 -1.933158 11 1 0 -0.950071 -2.236147 -2.765301 12 1 0 0.692296 -2.649381 -2.249263 13 1 0 -0.680667 -3.623450 -1.704384 14 6 0 -1.990699 -1.623713 -0.324264 15 6 0 -2.602978 -2.732949 0.266765 16 6 0 -3.945823 -2.699507 0.618765 17 6 0 -4.711990 -1.558735 0.389038 18 6 0 -4.095042 -0.466662 -0.198057 19 6 0 -2.754180 -0.480549 -0.557488 20 1 0 -2.297577 0.386362 -1.010816 21 35 0 -5.127907 1.127001 -0.527633 22 1 0 -5.757352 -1.527991 0.663818 23 1 0 -4.406562 -3.564895 1.079819 24 1 0 -2.027061 -3.629904 0.461042 25 6 0 2.907093 -0.738146 -0.492371 26 6 0 3.116295 -0.953157 -1.857999 27 6 0 4.332137 -1.442178 -2.323282 28 6 0 5.365160 -1.711971 -1.430126 29 6 0 5.170137 -1.489713 -0.071370 30 6 0 3.947612 -1.012358 0.395996 31 1 0 3.826503 -0.841621 1.457198 32 1 0 5.970829 -1.685573 0.632220 33 1 0 6.315346 -2.086784 -1.791321 34 1 0 4.473966 -1.604176 -3.385354 35 1 0 2.329512 -0.726437 -2.567965 36 6 0 1.481228 1.614202 -0.745477 37 6 0 0.556332 2.271995 -1.562435 38 6 0 0.806348 3.553134 -2.055955 39 6 0 1.990619 4.208411 -1.742475 40 6 0 2.923825 3.570815 -0.928352 41 6 0 2.666660 2.294798 -0.440621 42 1 0 3.411465 1.825901 0.192000 43 1 0 3.853306 4.067255 -0.673440 44 1 0 2.186918 5.202640 -2.126686 45 1 0 0.068997 4.035268 -2.688053 46 1 0 -0.370886 1.784184 -1.823337 47 6 0 1.197872 0.480750 1.784136 48 6 0 0.659463 1.729621 2.105361 49 6 0 0.550704 2.144340 3.430657 50 6 0 1.004355 1.327889 4.459474 51 6 0 1.539936 0.078827 4.156089 52 6 0 1.610921 -0.347824 2.835445 53 1 0 1.988372 -1.341272 2.634603 54 1 0 1.889763 -0.571385 4.949263 55 1 0 0.933479 1.655455 5.489827 56 1 0 0.115941 3.111483 3.653874 57 1 0 0.317239 2.390243 1.320831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671506 0.0814399 0.0761457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7546313317 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.91D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000418 0.000066 -0.000071 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3466 3066. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 5.24D-15 for 1887 1868. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526506 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000048660 0.000039700 0.000009594 2 8 0.000025025 -0.000058746 0.000024461 3 6 -0.000046227 0.000000795 -0.000005797 4 6 0.000023568 0.000009867 -0.000005505 5 6 -0.000002505 0.000011206 0.000005199 6 1 -0.000007234 0.000004619 -0.000001703 7 1 -0.000001815 -0.000002547 0.000001454 8 1 0.000003047 0.000001047 -0.000004458 9 1 0.000005400 -0.000003728 -0.000002059 10 6 0.000021938 -0.000017017 0.000001906 11 1 -0.000004517 0.000002396 0.000005300 12 1 0.000002866 0.000004274 0.000004935 13 1 -0.000006197 -0.000001213 -0.000001541 14 6 -0.000015029 -0.000003135 0.000003652 15 6 0.000015965 -0.000014243 -0.000012098 16 6 0.000002303 0.000028685 0.000019429 17 6 0.000056427 -0.000026993 -0.000019264 18 6 -0.000057043 0.000032746 0.000025089 19 6 0.000025415 -0.000021665 -0.000018655 20 1 -0.000008215 -0.000003738 -0.000001187 21 35 0.000001990 -0.000001344 0.000000288 22 1 0.000002368 0.000009584 0.000007882 23 1 -0.000007048 0.000001721 0.000000913 24 1 -0.000005036 0.000002375 0.000002034 25 6 0.000014659 0.000010348 -0.000002946 26 6 -0.000014475 -0.000017009 0.000012290 27 6 -0.000013744 -0.000007060 0.000022922 28 6 0.000001467 -0.000014208 -0.000007298 29 6 0.000013368 0.000013001 -0.000016220 30 6 -0.000001488 0.000005765 -0.000018784 31 1 -0.000001594 -0.000008680 0.000000373 32 1 -0.000002604 0.000001101 0.000001653 33 1 0.000000255 -0.000000179 -0.000000106 34 1 0.000003825 -0.000001068 -0.000002173 35 1 0.000003836 -0.000002485 -0.000000238 36 6 0.000048674 0.000029723 0.000010838 37 6 0.000002837 -0.000010994 0.000011261 38 6 -0.000012312 0.000007428 0.000015178 39 6 -0.000020376 0.000003462 0.000007351 40 6 -0.000004382 -0.000004240 -0.000023435 41 6 0.000006201 -0.000016749 -0.000017517 42 1 0.000000118 0.000006230 0.000002759 43 1 -0.000002420 -0.000000559 0.000000138 44 1 -0.000000363 -0.000003417 0.000002318 45 1 -0.000002814 -0.000001098 0.000002481 46 1 0.000003320 0.000006862 -0.000002176 47 6 0.000021066 -0.000022615 -0.000028695 48 6 -0.000017870 -0.000003494 0.000005883 49 6 -0.000019015 0.000018691 0.000004764 50 6 -0.000001796 0.000023174 -0.000006785 51 6 0.000021100 -0.000015131 -0.000001040 52 6 0.000014568 -0.000004088 -0.000014953 53 1 -0.000005369 0.000008904 -0.000002095 54 1 -0.000004362 -0.000000006 0.000002048 55 1 -0.000002550 -0.000001416 -0.000001213 56 1 -0.000001454 0.000001277 0.000000392 57 1 -0.000003091 0.000003881 0.000003161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058746 RMS 0.000015241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043184 RMS 0.000008444 Search for a local minimum. Step number 7 out of a maximum of 342 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 1 2 3 4 5 6 7 DE= -9.98D-08 DEPred=-2.29D-07 R= 4.35D-01 Trust test= 4.35D-01 RLast= 4.52D-03 DXMaxT set to 2.05D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00284 0.00362 0.00428 0.00438 0.00456 Eigenvalues --- 0.00481 0.00693 0.00789 0.01314 0.01424 Eigenvalues --- 0.01457 0.01514 0.02092 0.02117 0.02144 Eigenvalues --- 0.02152 0.02153 0.02166 0.02168 0.02176 Eigenvalues --- 0.02180 0.02181 0.02190 0.02192 0.02200 Eigenvalues --- 0.02202 0.02207 0.02208 0.02210 0.02211 Eigenvalues --- 0.02212 0.02213 0.02215 0.02215 0.02217 Eigenvalues --- 0.02219 0.02225 0.02226 0.02229 0.02239 Eigenvalues --- 0.02251 0.02255 0.02266 0.02299 0.02513 Eigenvalues --- 0.03140 0.03822 0.04238 0.05266 0.05333 Eigenvalues --- 0.05512 0.05604 0.05680 0.05933 0.06220 Eigenvalues --- 0.09408 0.09564 0.10137 0.13091 0.14428 Eigenvalues --- 0.15029 0.15585 0.15954 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 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 --- 0.16000 0.16000 0.16041 0.16048 0.16075 Eigenvalues --- 0.16233 0.16992 0.17321 0.17995 0.19131 Eigenvalues --- 0.21193 0.21961 0.21996 0.22002 0.22010 Eigenvalues --- 0.22012 0.22048 0.22067 0.22461 0.22807 Eigenvalues --- 0.23457 0.23491 0.23590 0.23623 0.24992 Eigenvalues --- 0.25012 0.25248 0.26639 0.28315 0.29422 Eigenvalues --- 0.29853 0.30044 0.30928 0.31902 0.34102 Eigenvalues --- 0.34237 0.34566 0.34646 0.34683 0.34804 Eigenvalues --- 0.34839 0.34901 0.35495 0.35507 0.35532 Eigenvalues --- 0.35539 0.35539 0.35540 0.35549 0.35551 Eigenvalues --- 0.35566 0.35571 0.35575 0.35579 0.35649 Eigenvalues --- 0.35811 0.35870 0.35929 0.36076 0.36130 Eigenvalues --- 0.36504 0.42248 0.42295 0.42392 0.42405 Eigenvalues --- 0.42555 0.42704 0.42729 0.42794 0.46016 Eigenvalues --- 0.46151 0.46337 0.46389 0.46620 0.46740 Eigenvalues --- 0.46826 0.46985 0.47016 0.47123 0.47211 Eigenvalues --- 0.47326 0.47336 0.47441 0.47730 0.50709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.85978010D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39498 -0.30116 0.02265 -0.07819 -0.01063 RFO-DIIS coefs: -0.01077 -0.01688 Iteration 1 RMS(Cart)= 0.00045440 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19806 0.00002 0.00033 -0.00001 0.00032 3.19839 R2 3.77539 0.00001 -0.00069 0.00028 -0.00041 3.77498 R3 3.50640 0.00002 -0.00006 0.00012 0.00006 3.50646 R4 3.64322 -0.00002 0.00032 -0.00023 0.00009 3.64331 R5 3.54213 0.00003 0.00001 0.00017 0.00017 3.54231 R6 2.75498 -0.00002 0.00006 -0.00008 -0.00002 2.75496 R7 2.91014 0.00002 0.00002 0.00004 0.00006 2.91020 R8 2.89151 0.00002 -0.00005 0.00007 0.00003 2.89153 R9 2.88101 0.00001 -0.00001 0.00004 0.00003 2.88104 R10 2.87650 -0.00002 0.00009 -0.00006 0.00003 2.87653 R11 2.05990 -0.00000 0.00000 -0.00001 -0.00001 2.05989 R12 2.07049 -0.00001 -0.00001 -0.00001 -0.00002 2.07047 R13 2.06014 0.00000 -0.00002 0.00001 -0.00001 2.06014 R14 2.06393 0.00000 -0.00001 0.00002 0.00000 2.06394 R15 2.06306 0.00001 -0.00001 0.00002 0.00002 2.06308 R16 2.05924 -0.00001 -0.00000 -0.00002 -0.00002 2.05922 R17 2.06221 -0.00001 0.00001 -0.00002 -0.00001 2.06220 R18 2.64197 0.00002 0.00000 0.00003 0.00003 2.64201 R19 2.63488 -0.00000 0.00000 -0.00002 -0.00001 2.63487 R20 2.62410 0.00002 -0.00002 0.00004 0.00002 2.62412 R21 2.04750 -0.00001 0.00001 -0.00001 -0.00001 2.04750 R22 2.63286 -0.00002 0.00005 -0.00007 -0.00002 2.63284 R23 2.04732 -0.00001 0.00000 -0.00002 -0.00001 2.04731 R24 2.61707 0.00004 -0.00006 0.00011 0.00006 2.61712 R25 2.04338 0.00001 -0.00002 0.00004 0.00002 2.04340 R26 2.62345 0.00003 -0.00002 0.00008 0.00006 2.62351 R27 3.64242 -0.00000 0.00010 -0.00010 -0.00001 3.64241 R28 2.04014 0.00001 -0.00001 0.00003 0.00001 2.04016 R29 2.64220 0.00003 -0.00002 0.00008 0.00005 2.64225 R30 2.63687 0.00002 -0.00000 0.00004 0.00004 2.63691 R31 2.62794 0.00000 0.00000 -0.00000 0.00000 2.62794 R32 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04796 R33 2.63049 0.00002 -0.00001 0.00003 0.00002 2.63052 R34 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R35 2.62777 0.00002 -0.00001 0.00004 0.00003 2.62780 R36 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R37 2.63267 0.00000 0.00001 -0.00000 0.00001 2.63268 R38 2.04799 -0.00000 0.00000 -0.00001 -0.00000 2.04798 R39 2.04402 -0.00001 -0.00000 -0.00001 -0.00002 2.04401 R40 2.64261 0.00002 -0.00002 0.00003 0.00002 2.64263 R41 2.64656 0.00002 -0.00002 0.00005 0.00003 2.64659 R42 2.63709 0.00002 0.00000 0.00004 0.00004 2.63713 R43 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R44 2.62540 0.00002 -0.00000 0.00002 0.00002 2.62542 R45 2.04901 0.00000 0.00000 0.00001 0.00001 2.04902 R46 2.63222 0.00003 -0.00001 0.00005 0.00004 2.63226 R47 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R48 2.62681 0.00002 0.00000 0.00003 0.00003 2.62685 R49 2.04873 0.00000 0.00000 0.00000 0.00001 2.04874 R50 2.04825 -0.00000 0.00000 -0.00002 -0.00001 2.04823 R51 2.64072 0.00003 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1.95904 -0.00000 -0.00002 -0.00009 -0.00010 1.95894 A10 1.64471 -0.00001 -0.00003 -0.00008 -0.00011 1.64460 A11 1.77668 0.00001 -0.00018 0.00008 -0.00010 1.77658 A12 1.69346 0.00000 -0.00009 0.00004 -0.00004 1.69342 A13 1.89205 -0.00000 0.00004 0.00002 0.00006 1.89211 A14 1.91959 0.00001 0.00001 0.00006 0.00008 1.91967 A15 2.03812 0.00000 0.00006 0.00001 0.00007 2.03818 A16 1.98666 -0.00000 -0.00007 -0.00004 -0.00011 1.98655 A17 1.91776 -0.00001 0.00003 -0.00007 -0.00004 1.91772 A18 1.51149 0.00000 0.00021 -0.00007 0.00014 1.51163 A19 2.14745 0.00001 -0.00025 0.00009 -0.00016 2.14730 A20 1.88642 -0.00000 0.00013 0.00003 0.00016 1.88658 A21 2.07261 -0.00001 -0.00000 -0.00005 -0.00005 2.07255 A22 1.91067 0.00001 0.00007 0.00001 0.00009 1.91076 A23 1.90016 -0.00000 -0.00009 -0.00002 -0.00010 1.90006 A24 1.93955 -0.00001 -0.00005 -0.00004 -0.00009 1.93946 A25 1.97172 -0.00000 -0.00002 0.00000 -0.00001 1.97171 A26 1.93537 0.00000 -0.00003 0.00006 0.00004 1.93540 A27 1.87886 0.00000 0.00003 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3.14114 -0.00000 0.00004 -0.00007 -0.00003 3.14111 D140 -0.00127 -0.00000 0.00002 -0.00004 -0.00002 -0.00129 D141 0.00091 0.00000 -0.00005 0.00009 0.00004 0.00095 D142 -3.14151 0.00000 -0.00004 0.00006 0.00002 -3.14149 D143 -3.13987 0.00000 -0.00003 0.00006 0.00003 -3.13983 D144 0.00090 0.00000 -0.00001 0.00003 0.00001 0.00092 D145 0.00123 -0.00000 -0.00002 -0.00000 -0.00002 0.00120 D146 -3.13950 0.00000 -0.00002 0.00008 0.00006 -3.13944 D147 -3.13955 0.00000 -0.00003 0.00003 -0.00000 -3.13955 D148 0.00291 0.00000 -0.00003 0.00011 0.00008 0.00300 D149 3.05819 0.00000 -0.00029 0.00008 -0.00022 3.05798 D150 -0.08089 0.00000 -0.00034 0.00017 -0.00017 -0.08107 D151 0.01241 -0.00000 0.00013 -0.00017 -0.00004 0.01237 D152 -3.12668 -0.00000 0.00009 -0.00008 0.00000 -3.12667 D153 -3.09213 0.00000 0.00030 -0.00006 0.00024 -3.09189 D154 0.04294 0.00000 0.00032 -0.00009 0.00022 0.04316 D155 -0.04569 0.00000 -0.00013 0.00018 0.00006 -0.04563 D156 3.08938 0.00000 -0.00010 0.00014 0.00004 3.08941 D157 0.02316 0.00000 -0.00005 0.00006 0.00000 0.02316 D158 -3.12578 0.00000 -0.00005 0.00005 0.00000 -3.12578 D159 -3.12091 -0.00000 -0.00001 -0.00003 -0.00004 -3.12095 D160 0.01334 -0.00000 -0.00000 -0.00004 -0.00004 0.01330 D161 -0.02592 0.00000 -0.00003 0.00005 0.00002 -0.02590 D162 3.12604 -0.00000 0.00003 -0.00007 -0.00004 3.12600 D163 3.12307 0.00000 -0.00004 0.00006 0.00002 3.12308 D164 -0.00815 -0.00000 0.00002 -0.00006 -0.00005 -0.00820 D165 -0.00700 -0.00000 0.00004 -0.00005 -0.00001 -0.00700 D166 -3.13261 -0.00000 0.00004 -0.00010 -0.00006 -3.13267 D167 3.12424 0.00000 -0.00002 0.00008 0.00006 3.12429 D168 -0.00138 0.00000 -0.00002 0.00002 0.00001 -0.00137 D169 0.04353 -0.00000 0.00004 -0.00007 -0.00003 0.04349 D170 -3.09167 0.00000 0.00002 -0.00004 -0.00002 -3.09168 D171 -3.11396 0.00000 0.00004 -0.00002 0.00002 -3.11394 D172 0.03404 0.00000 0.00002 0.00002 0.00003 0.03407 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002290 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-9.019963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225968 -0.139020 0.015349 2 8 0 -0.042095 -0.360519 -1.083542 3 6 0 -0.520410 -1.689521 -0.722529 4 6 0 0.435473 -1.918119 0.463080 5 6 0 1.252622 -3.201610 0.507767 6 1 0 0.603064 -4.080865 0.581381 7 1 0 1.887833 -3.332286 -0.368541 8 1 0 1.904841 -3.217759 1.383681 9 1 0 -0.115215 -1.818141 1.398467 10 6 0 -0.349811 -2.609822 -1.933005 11 1 0 -0.950136 -2.237124 -2.765226 12 1 0 0.692215 -2.650364 -2.249178 13 1 0 -0.680785 -3.624146 -1.703941 14 6 0 -1.990615 -1.623913 -0.324356 15 6 0 -2.602962 -2.733045 0.266840 16 6 0 -3.945782 -2.699438 0.618963 17 6 0 -4.711848 -1.558623 0.389185 18 6 0 -4.094867 -0.466614 -0.198063 19 6 0 -2.753998 -0.480693 -0.557588 20 1 0 -2.297317 0.386131 -1.011026 21 35 0 -5.127612 1.127112 -0.527697 22 1 0 -5.757199 -1.527762 0.664045 23 1 0 -4.406583 -3.564724 1.080134 24 1 0 -2.027107 -3.630030 0.461143 25 6 0 2.907120 -0.737989 -0.492577 26 6 0 3.116121 -0.952991 -1.858266 27 6 0 4.332082 -1.441471 -2.323807 28 6 0 5.365423 -1.710772 -1.430850 29 6 0 5.170618 -1.488515 -0.072047 30 6 0 3.948007 -1.011619 0.395570 31 1 0 3.827087 -0.840853 1.456781 32 1 0 5.971563 -1.683966 0.631365 33 1 0 6.315686 -2.085200 -1.792243 34 1 0 4.473733 -1.603521 -3.385895 35 1 0 2.329047 -0.726724 -2.568048 36 6 0 1.480693 1.614181 -0.745190 37 6 0 0.555654 2.271860 -1.562094 38 6 0 0.805456 3.553065 -2.055609 39 6 0 1.989689 4.208482 -1.742238 40 6 0 2.923046 3.570999 -0.928165 41 6 0 2.666078 2.294928 -0.440420 42 1 0 3.410955 1.826154 0.192197 43 1 0 3.852486 4.067560 -0.673326 44 1 0 2.185838 5.202729 -2.126485 45 1 0 0.067987 4.035123 -2.687635 46 1 0 -0.371552 1.783944 -1.822847 47 6 0 1.198087 0.480426 1.784329 48 6 0 0.659349 1.729159 2.105649 49 6 0 0.550512 2.143803 3.430976 50 6 0 1.004419 1.327412 4.459742 51 6 0 1.540357 0.078498 4.156273 52 6 0 1.611436 -0.348074 2.835605 53 1 0 1.989181 -1.341395 2.634728 54 1 0 1.890428 -0.571634 4.949399 55 1 0 0.933524 1.654926 5.490110 56 1 0 0.115495 3.110821 3.654257 57 1 0 0.316887 2.389711 1.321158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671478 0.0814420 0.0761505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7497930431 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.91D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000019 -0.000033 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48048012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3875 3452. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3083 1559. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526516 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000084138 0.000036863 0.000022007 2 8 0.000038694 -0.000046353 0.000000448 3 6 -0.000042303 0.000001354 -0.000013774 4 6 0.000049889 -0.000005472 -0.000003522 5 6 -0.000007742 0.000011271 0.000004180 6 1 -0.000001472 0.000000740 -0.000000069 7 1 -0.000000431 -0.000003560 0.000000382 8 1 0.000001822 0.000001831 -0.000001214 9 1 -0.000003974 0.000002033 -0.000000719 10 6 0.000010041 -0.000011289 0.000004594 11 1 -0.000002008 0.000001148 0.000001715 12 1 -0.000000620 0.000000359 -0.000000802 13 1 -0.000003570 0.000002299 -0.000002924 14 6 -0.000005263 0.000006256 0.000004016 15 6 0.000005244 -0.000011644 -0.000009310 16 6 -0.000005325 0.000015020 0.000012039 17 6 0.000028720 -0.000014083 -0.000010801 18 6 -0.000033636 0.000012122 0.000010214 19 6 0.000017984 -0.000006648 -0.000004068 20 1 -0.000003817 -0.000001102 0.000000913 21 35 0.000005813 -0.000004507 -0.000002090 22 1 0.000000430 0.000003320 0.000003206 23 1 -0.000002527 0.000000656 -0.000000059 24 1 -0.000001553 0.000002119 0.000001563 25 6 0.000008537 0.000000151 -0.000002901 26 6 -0.000003774 -0.000001524 0.000005213 27 6 -0.000002101 -0.000001181 0.000011854 28 6 0.000000685 -0.000006024 -0.000006572 29 6 0.000003279 0.000004700 -0.000005375 30 6 0.000002587 0.000003564 0.000003769 31 1 -0.000000926 -0.000001787 -0.000001865 32 1 -0.000001227 0.000000439 0.000000867 33 1 0.000000723 0.000000611 -0.000000882 34 1 0.000001228 0.000000345 -0.000003041 35 1 0.000002747 -0.000001375 -0.000000105 36 6 0.000039672 0.000009371 0.000008209 37 6 -0.000000636 -0.000000406 -0.000001869 38 6 -0.000001371 0.000002163 0.000009186 39 6 -0.000006802 0.000002750 0.000003296 40 6 0.000002684 -0.000003293 -0.000008934 41 6 -0.000006885 -0.000003962 -0.000006885 42 1 0.000001060 0.000001981 0.000001281 43 1 -0.000000750 0.000000169 0.000001903 44 1 0.000000711 -0.000002600 0.000001221 45 1 0.000000146 -0.000001705 -0.000000040 46 1 0.000000468 0.000001558 0.000000187 47 6 0.000012530 -0.000008165 -0.000026394 48 6 -0.000004335 -0.000006033 0.000003848 49 6 -0.000007691 0.000007408 0.000001225 50 6 -0.000002214 0.000010553 -0.000003814 51 6 0.000004690 -0.000007446 0.000001500 52 6 0.000001989 0.000000333 -0.000001743 53 1 -0.000002007 0.000002855 -0.000001295 54 1 -0.000002393 0.000001182 0.000001143 55 1 -0.000000459 -0.000000976 0.000000110 56 1 -0.000000407 -0.000000707 0.000000622 57 1 -0.000000015 0.000004316 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084138 RMS 0.000012172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028257 RMS 0.000005045 Search for a local minimum. Step number 8 out of a maximum of 342 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 1 2 3 4 5 6 7 8 DE= -1.05D-07 DEPred=-9.02D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.56D-03 DXMaxT set to 2.05D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00266 0.00362 0.00408 0.00436 0.00448 Eigenvalues --- 0.00484 0.00670 0.00766 0.01337 0.01398 Eigenvalues --- 0.01460 0.01547 0.02065 0.02112 0.02143 Eigenvalues --- 0.02153 0.02157 0.02164 0.02168 0.02175 Eigenvalues --- 0.02177 0.02181 0.02186 0.02191 0.02200 Eigenvalues --- 0.02201 0.02207 0.02208 0.02211 0.02211 Eigenvalues --- 0.02212 0.02214 0.02214 0.02217 0.02217 Eigenvalues --- 0.02219 0.02224 0.02225 0.02235 0.02240 Eigenvalues --- 0.02251 0.02255 0.02266 0.02301 0.02489 Eigenvalues --- 0.02946 0.03749 0.04239 0.05328 0.05333 Eigenvalues --- 0.05516 0.05604 0.05681 0.05756 0.06300 Eigenvalues --- 0.09145 0.09608 0.10206 0.13138 0.14257 Eigenvalues --- 0.14956 0.15607 0.15959 0.15990 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 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 --- 0.16000 0.16000 0.16041 0.16045 0.16081 Eigenvalues --- 0.16230 0.17069 0.17759 0.18059 0.18835 Eigenvalues --- 0.20992 0.21977 0.21995 0.22002 0.22002 Eigenvalues --- 0.22028 0.22046 0.22064 0.22608 0.22903 Eigenvalues --- 0.23460 0.23492 0.23508 0.23750 0.24992 Eigenvalues --- 0.25012 0.25198 0.26756 0.28253 0.29369 Eigenvalues --- 0.30002 0.30040 0.31057 0.32249 0.34120 Eigenvalues --- 0.34223 0.34595 0.34635 0.34664 0.34797 Eigenvalues --- 0.34831 0.34975 0.35498 0.35512 0.35529 Eigenvalues --- 0.35534 0.35539 0.35540 0.35542 0.35550 Eigenvalues --- 0.35561 0.35567 0.35579 0.35585 0.35681 Eigenvalues --- 0.35809 0.35852 0.35965 0.36086 0.36160 Eigenvalues --- 0.36488 0.42275 0.42298 0.42392 0.42409 Eigenvalues --- 0.42649 0.42693 0.42753 0.42874 0.46004 Eigenvalues --- 0.46161 0.46306 0.46392 0.46615 0.46690 Eigenvalues --- 0.46761 0.46919 0.47005 0.47137 0.47210 Eigenvalues --- 0.47336 0.47372 0.47448 0.47741 0.50980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.32941381D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.71905 -0.45301 -0.31825 0.05221 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062542 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19839 -0.00001 0.00031 -0.00006 0.00025 3.19863 R2 3.77498 0.00002 -0.00044 0.00026 -0.00019 3.77479 R3 3.50646 0.00000 0.00006 -0.00002 0.00004 3.50650 R4 3.64331 -0.00003 0.00013 -0.00022 -0.00008 3.64323 R5 3.54231 0.00002 0.00017 0.00004 0.00021 3.54252 R6 2.75496 -0.00002 -0.00000 -0.00010 -0.00010 2.75485 R7 2.91020 0.00001 0.00007 -0.00001 0.00006 2.91026 R8 2.89153 0.00001 0.00003 0.00001 0.00004 2.89157 R9 2.88104 0.00001 0.00002 0.00001 0.00003 2.88107 R10 2.87653 -0.00001 0.00003 -0.00003 -0.00000 2.87653 R11 2.05989 0.00000 -0.00000 0.00000 0.00000 2.05989 R12 2.07047 -0.00000 -0.00002 0.00001 -0.00001 2.07045 R13 2.06014 0.00000 -0.00001 0.00001 0.00000 2.06014 R14 2.06394 0.00000 0.00001 -0.00000 0.00001 2.06394 R15 2.06308 0.00000 0.00001 0.00000 0.00002 2.06309 R16 2.05922 -0.00000 -0.00002 0.00001 -0.00001 2.05921 R17 2.06220 -0.00000 -0.00001 -0.00001 -0.00001 2.06219 R18 2.64201 0.00000 0.00003 -0.00001 0.00002 2.64203 R19 2.63487 -0.00000 -0.00001 -0.00001 -0.00002 2.63484 R20 2.62412 0.00001 0.00002 0.00000 0.00002 2.62415 R21 2.04750 -0.00000 -0.00001 -0.00000 -0.00001 2.04749 R22 2.63284 -0.00001 -0.00001 -0.00003 -0.00004 2.63280 R23 2.04731 -0.00000 -0.00001 0.00000 -0.00001 2.04730 R24 2.61712 0.00002 0.00005 0.00002 0.00007 2.61719 R25 2.04340 0.00000 0.00002 0.00000 0.00003 2.04343 R26 2.62351 0.00001 0.00006 -0.00001 0.00005 2.62357 R27 3.64241 -0.00001 0.00002 -0.00011 -0.00009 3.64232 R28 2.04016 0.00000 0.00001 0.00000 0.00002 2.04018 R29 2.64225 0.00001 0.00005 -0.00001 0.00005 2.64230 R30 2.63691 -0.00000 0.00004 -0.00002 0.00002 2.63693 R31 2.62794 0.00000 0.00000 -0.00001 -0.00001 2.62794 R32 2.04796 -0.00000 -0.00001 0.00000 -0.00000 2.04795 R33 2.63052 0.00001 0.00002 -0.00000 0.00002 2.63054 R34 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R35 2.62780 0.00001 0.00003 -0.00001 0.00002 2.62782 R36 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R37 2.63268 0.00000 0.00001 -0.00001 0.00000 2.63268 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.04401 -0.00000 -0.00002 0.00001 -0.00001 2.04400 R40 2.64263 0.00000 0.00002 -0.00001 0.00001 2.64263 R41 2.64659 0.00001 0.00003 -0.00000 0.00003 2.64662 R42 2.63713 0.00000 0.00004 -0.00002 0.00002 2.63715 R43 2.04035 0.00000 0.00000 -0.00001 -0.00000 2.04035 R44 2.62542 0.00001 0.00002 -0.00001 0.00001 2.62542 R45 2.04902 -0.00000 0.00001 -0.00001 0.00000 2.04903 R46 2.63226 0.00001 0.00004 -0.00001 0.00003 2.63229 R47 2.04811 -0.00000 0.00000 -0.00000 0.00000 2.04811 R48 2.62685 0.00000 0.00004 -0.00002 0.00002 2.62686 R49 2.04874 -0.00000 0.00001 -0.00001 0.00000 2.04874 R50 2.04823 -0.00000 -0.00001 0.00000 -0.00001 2.04822 R51 2.64077 0.00001 0.00005 -0.00001 0.00004 2.64081 R52 2.64727 0.00000 0.00004 -0.00001 0.00002 2.64729 R53 2.63226 0.00001 0.00003 -0.00000 0.00002 2.63229 R54 2.04321 -0.00000 0.00000 -0.00000 0.00000 2.04321 R55 2.62589 0.00001 0.00002 -0.00001 0.00001 2.62590 R56 2.04773 -0.00000 0.00001 -0.00000 0.00000 2.04773 R57 2.63148 0.00001 0.00004 -0.00000 0.00003 2.63151 R58 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R59 2.62609 -0.00000 0.00001 -0.00002 -0.00000 2.62609 R60 2.04778 -0.00000 -0.00001 0.00000 -0.00001 2.04777 R61 2.04382 -0.00000 -0.00001 -0.00000 -0.00001 2.04381 A1 1.29999 -0.00001 0.00004 -0.00005 -0.00001 1.29998 A2 2.04748 -0.00002 -0.00039 -0.00019 -0.00058 2.04690 A3 1.53266 0.00000 -0.00010 0.00007 -0.00003 1.53263 A4 2.27158 0.00002 0.00047 0.00025 0.00073 2.27231 A5 1.70358 -0.00001 0.00023 -0.00009 0.00014 1.70372 A6 2.82588 -0.00001 -0.00013 -0.00000 -0.00013 2.82574 A7 1.64778 0.00001 -0.00008 0.00000 -0.00008 1.64770 A8 1.63670 0.00001 0.00001 0.00013 0.00014 1.63684 A9 1.95894 -0.00001 -0.00007 -0.00008 -0.00015 1.95879 A10 1.64460 -0.00000 -0.00001 -0.00002 -0.00003 1.64456 A11 1.77658 0.00001 -0.00012 0.00007 -0.00005 1.77653 A12 1.69342 0.00000 -0.00004 0.00005 0.00001 1.69343 A13 1.89211 -0.00000 0.00007 -0.00005 0.00002 1.89212 A14 1.91967 0.00000 0.00006 0.00000 0.00006 1.91973 A15 2.03818 -0.00000 0.00007 -0.00002 0.00005 2.03824 A16 1.98655 0.00000 -0.00011 0.00002 -0.00008 1.98647 A17 1.91772 -0.00000 -0.00004 -0.00000 -0.00004 1.91768 A18 1.51163 -0.00001 0.00014 -0.00008 0.00006 1.51169 A19 2.14730 0.00001 -0.00016 0.00005 -0.00012 2.14718 A20 1.88658 -0.00000 0.00013 -0.00002 0.00012 1.88669 A21 2.07255 -0.00000 -0.00002 -0.00004 -0.00006 2.07250 A22 1.91076 0.00001 0.00010 -0.00000 0.00009 1.91085 A23 1.90006 -0.00000 -0.00011 0.00007 -0.00005 1.90001 A24 1.93946 -0.00000 -0.00008 0.00001 -0.00007 1.93940 A25 1.97171 0.00000 -0.00002 0.00002 -0.00000 1.97171 A26 1.93540 0.00000 0.00003 0.00002 0.00005 1.93545 A27 1.87890 0.00000 0.00004 -0.00002 0.00002 1.87892 A28 1.86323 0.00000 0.00001 -0.00002 -0.00000 1.86323 A29 1.87018 0.00000 0.00002 -0.00002 0.00000 1.87018 A30 1.91390 -0.00000 -0.00004 -0.00001 -0.00006 1.91384 A31 1.93749 -0.00000 0.00003 -0.00001 0.00002 1.93750 A32 1.93818 -0.00000 0.00006 -0.00002 0.00004 1.93821 A33 1.89373 0.00000 -0.00001 0.00001 -0.00001 1.89373 A34 1.88656 0.00000 -0.00002 0.00001 -0.00000 1.88656 A35 1.89267 0.00000 -0.00001 0.00003 0.00001 1.89269 A36 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A37 2.11714 0.00000 0.00001 -0.00001 0.00001 2.11715 A38 2.07304 -0.00000 -0.00001 0.00001 -0.00000 2.07304 A39 2.10781 -0.00000 0.00001 -0.00002 -0.00001 2.10779 A40 2.09418 0.00000 -0.00001 0.00001 -0.00000 2.09418 A41 2.08118 0.00000 0.00001 0.00001 0.00002 2.08120 A42 2.10564 0.00000 -0.00001 0.00001 -0.00000 2.10564 A43 2.09430 0.00000 0.00002 -0.00001 0.00002 2.09431 A44 2.08325 -0.00000 -0.00002 -0.00000 -0.00002 2.08323 A45 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3.13943 -0.00000 -0.00006 0.00000 -0.00005 3.13938 D139 3.14111 -0.00000 -0.00002 -0.00002 -0.00004 3.14107 D140 -0.00129 -0.00000 -0.00002 -0.00001 -0.00003 -0.00133 D141 0.00095 0.00000 0.00003 0.00001 0.00004 0.00099 D142 -3.14149 0.00000 0.00001 0.00002 0.00003 -3.14146 D143 -3.13983 0.00000 0.00003 0.00001 0.00004 -3.13979 D144 0.00092 0.00000 0.00001 0.00001 0.00003 0.00094 D145 0.00120 0.00000 -0.00004 0.00006 0.00001 0.00122 D146 -3.13944 0.00000 0.00007 0.00000 0.00007 -3.13937 D147 -3.13955 0.00000 -0.00003 0.00005 0.00003 -3.13952 D148 0.00300 0.00000 0.00008 -0.00000 0.00008 0.00307 D149 3.05798 0.00000 -0.00030 0.00014 -0.00016 3.05782 D150 -0.08107 0.00000 -0.00027 0.00012 -0.00014 -0.08121 D151 0.01237 0.00000 0.00012 -0.00004 0.00008 0.01245 D152 -3.12667 0.00000 0.00015 -0.00005 0.00010 -3.12658 D153 -3.09189 -0.00000 0.00032 -0.00013 0.00019 -3.09170 D154 0.04316 -0.00000 0.00030 -0.00009 0.00020 0.04336 D155 -0.04563 -0.00000 -0.00010 0.00004 -0.00006 -0.04569 D156 3.08941 0.00000 -0.00012 0.00008 -0.00004 3.08937 D157 0.02316 -0.00000 -0.00005 0.00001 -0.00005 0.02312 D158 -3.12578 -0.00000 -0.00004 0.00001 -0.00003 -3.12580 D159 -3.12095 -0.00000 -0.00009 0.00002 -0.00006 -3.12102 D160 0.01330 -0.00000 -0.00007 0.00002 -0.00005 0.01325 D161 -0.02590 0.00000 -0.00003 0.00002 -0.00001 -0.02591 D162 3.12600 -0.00000 -0.00002 0.00001 -0.00001 3.12599 D163 3.12308 0.00000 -0.00005 0.00002 -0.00002 3.12306 D164 -0.00820 -0.00000 -0.00004 0.00001 -0.00003 -0.00823 D165 -0.00700 0.00000 0.00004 -0.00002 0.00002 -0.00698 D166 -3.13267 -0.00000 0.00001 -0.00002 -0.00000 -3.13267 D167 3.12429 0.00000 0.00004 -0.00001 0.00003 3.12433 D168 -0.00137 0.00000 0.00001 -0.00000 0.00000 -0.00137 D169 0.04349 -0.00000 0.00002 -0.00001 0.00001 0.04350 D170 -3.09168 -0.00000 0.00004 -0.00005 -0.00001 -3.09169 D171 -3.11394 0.00000 0.00005 -0.00002 0.00004 -3.11390 D172 0.03407 -0.00000 0.00007 -0.00005 0.00002 0.03409 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002540 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-6.512828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225904 -0.138967 0.015407 2 8 0 -0.042065 -0.360850 -1.083712 3 6 0 -0.520390 -1.689675 -0.722287 4 6 0 0.435505 -1.917926 0.463423 5 6 0 1.252836 -3.201294 0.508270 6 1 0 0.603356 -4.080572 0.582192 7 1 0 1.887907 -3.332093 -0.368123 8 1 0 1.905208 -3.217204 1.384079 9 1 0 -0.115159 -1.817942 1.398825 10 6 0 -0.349908 -2.610378 -1.932499 11 1 0 -0.950330 -2.237893 -2.764756 12 1 0 0.692074 -2.651015 -2.248787 13 1 0 -0.680875 -3.624626 -1.703123 14 6 0 -1.990582 -1.623988 -0.324022 15 6 0 -2.602885 -2.733007 0.267460 16 6 0 -3.945685 -2.699305 0.619695 17 6 0 -4.711742 -1.558544 0.389743 18 6 0 -4.094852 -0.466598 -0.197802 19 6 0 -2.753979 -0.480823 -0.557417 20 1 0 -2.297305 0.385894 -1.011089 21 35 0 -5.127603 1.127017 -0.527677 22 1 0 -5.757084 -1.527614 0.664679 23 1 0 -4.406475 -3.564473 1.081085 24 1 0 -2.027016 -3.629952 0.461886 25 6 0 2.906899 -0.737815 -0.493261 26 6 0 3.115170 -0.953055 -1.859049 27 6 0 4.330956 -1.441389 -2.325191 28 6 0 5.364852 -1.710337 -1.432750 29 6 0 5.170772 -1.487874 -0.073868 30 6 0 3.948344 -1.011095 0.394353 31 1 0 3.827997 -0.840162 1.455596 32 1 0 5.972151 -1.683053 0.629121 33 1 0 6.314972 -2.084680 -1.794608 34 1 0 4.472040 -1.603657 -3.387320 35 1 0 2.327607 -0.727139 -2.568397 36 6 0 1.479992 1.614352 -0.744960 37 6 0 0.554437 2.272052 -1.561268 38 6 0 0.803897 3.553306 -2.054865 39 6 0 1.988314 4.208732 -1.742189 40 6 0 2.922178 3.571246 -0.928672 41 6 0 2.665537 2.295138 -0.440826 42 1 0 3.410757 1.826383 0.191389 43 1 0 3.851750 4.067832 -0.674364 44 1 0 2.184217 5.202988 -2.126538 45 1 0 0.066033 4.035384 -2.686418 46 1 0 -0.372932 1.784128 -1.821419 47 6 0 1.198980 0.480271 1.784593 48 6 0 0.660178 1.728891 2.106336 49 6 0 0.551843 2.143356 3.431773 50 6 0 1.006278 1.326869 4.460237 51 6 0 1.542230 0.078042 4.156358 52 6 0 1.612827 -0.348337 2.835604 53 1 0 1.990601 -1.341585 2.634445 54 1 0 1.892711 -0.572154 4.949248 55 1 0 0.935794 1.654228 5.490682 56 1 0 0.116792 3.110287 3.655371 57 1 0 0.317251 2.389496 1.322092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671325 0.0814416 0.0761541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7336451145 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000028 -0.000099 -0.000024 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1880 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3019 2903. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526521 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000076462 0.000028073 0.000012731 2 8 0.000027653 -0.000031043 -0.000019623 3 6 -0.000022526 0.000003364 -0.000013219 4 6 0.000052379 -0.000018724 0.000005630 5 6 -0.000005908 0.000006893 0.000000695 6 1 0.000002819 -0.000002328 0.000000787 7 1 0.000001088 -0.000001379 0.000000502 8 1 0.000001386 0.000002203 0.000002788 9 1 -0.000011333 0.000004919 0.000002504 10 6 0.000002161 -0.000004342 0.000005658 11 1 0.000000974 -0.000000682 -0.000001794 12 1 -0.000000491 -0.000000605 -0.000002630 13 1 0.000000100 0.000003219 -0.000003003 14 6 0.000007322 0.000007042 0.000003843 15 6 -0.000005028 -0.000005797 -0.000004950 16 6 -0.000005151 -0.000000970 0.000000783 17 6 -0.000007517 0.000006677 0.000005014 18 6 0.000007854 -0.000015901 -0.000010386 19 6 -0.000001647 0.000009811 0.000008895 20 1 0.000001987 0.000000782 0.000002399 21 35 0.000001392 -0.000001567 -0.000000031 22 1 0.000000988 -0.000002913 -0.000001660 23 1 0.000001377 -0.000000253 -0.000000627 24 1 0.000001515 0.000001926 0.000000817 25 6 0.000008172 -0.000005282 0.000007370 26 6 0.000001254 0.000012980 -0.000001832 27 6 0.000003919 0.000000734 -0.000000648 28 6 0.000001473 0.000000277 -0.000003535 29 6 -0.000002102 -0.000003301 0.000002462 30 6 -0.000002209 0.000004604 0.000014420 31 1 -0.000000674 0.000002589 -0.000003551 32 1 0.000000283 0.000000527 -0.000000101 33 1 0.000000271 0.000001219 -0.000001415 34 1 -0.000000564 0.000001249 -0.000002330 35 1 -0.000000033 -0.000002151 -0.000001769 36 6 0.000022207 0.000000612 0.000000051 37 6 -0.000000865 0.000005055 -0.000010028 38 6 0.000007314 0.000000138 0.000005042 39 6 0.000002378 0.000000627 -0.000001684 40 6 0.000004317 -0.000001191 0.000002841 41 6 -0.000010054 0.000004870 0.000003636 42 1 0.000001374 -0.000002297 -0.000000396 43 1 0.000000395 0.000000591 0.000002318 44 1 0.000001159 -0.000001696 0.000000384 45 1 0.000002048 -0.000001688 -0.000001139 46 1 -0.000001945 -0.000003001 0.000003487 47 6 -0.000001718 0.000008159 -0.000011226 48 6 0.000004348 -0.000011801 -0.000002673 49 6 0.000000609 -0.000000480 -0.000000213 50 6 -0.000000705 0.000000792 -0.000000062 51 6 -0.000006571 0.000001299 0.000001733 52 6 -0.000006412 -0.000003895 0.000004652 53 1 -0.000001309 0.000000558 -0.000002537 54 1 -0.000000345 0.000001582 0.000000412 55 1 -0.000000007 -0.000000573 0.000000647 56 1 -0.000000084 -0.000001590 0.000000972 57 1 -0.000000853 0.000002077 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076462 RMS 0.000009723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032277 RMS 0.000004850 Search for a local minimum. Step number 9 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 DE= -4.63D-08 DEPred=-6.51D-08 R= 7.10D-01 Trust test= 7.10D-01 RLast= 3.62D-03 DXMaxT set to 2.05D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00263 0.00358 0.00363 0.00434 0.00446 Eigenvalues --- 0.00475 0.00612 0.00761 0.01328 0.01434 Eigenvalues --- 0.01461 0.01556 0.02052 0.02108 0.02142 Eigenvalues --- 0.02153 0.02157 0.02161 0.02168 0.02173 Eigenvalues --- 0.02178 0.02182 0.02185 0.02192 0.02200 Eigenvalues --- 0.02202 0.02207 0.02208 0.02210 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02216 0.02217 Eigenvalues --- 0.02219 0.02224 0.02225 0.02236 0.02240 Eigenvalues --- 0.02251 0.02257 0.02266 0.02313 0.02428 Eigenvalues --- 0.02819 0.03712 0.04293 0.05022 0.05324 Eigenvalues --- 0.05368 0.05533 0.05605 0.05682 0.06162 Eigenvalues --- 0.08917 0.09561 0.10143 0.13243 0.13839 Eigenvalues --- 0.15050 0.15626 0.15830 0.15993 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 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 --- 0.16000 0.16014 0.16046 0.16051 0.16092 Eigenvalues --- 0.16228 0.16666 0.17552 0.17930 0.18532 Eigenvalues --- 0.21258 0.21969 0.21995 0.22002 0.22003 Eigenvalues --- 0.22030 0.22046 0.22067 0.22546 0.23267 Eigenvalues --- 0.23459 0.23504 0.23583 0.24361 0.24993 Eigenvalues --- 0.25019 0.25269 0.27133 0.28219 0.29417 Eigenvalues --- 0.29901 0.30011 0.31135 0.32737 0.33879 Eigenvalues --- 0.34137 0.34581 0.34655 0.34675 0.34802 Eigenvalues --- 0.34834 0.34928 0.35497 0.35509 0.35530 Eigenvalues --- 0.35534 0.35539 0.35541 0.35545 0.35550 Eigenvalues --- 0.35565 0.35570 0.35579 0.35582 0.35670 Eigenvalues --- 0.35809 0.35875 0.35972 0.36128 0.36199 Eigenvalues --- 0.36559 0.42256 0.42304 0.42392 0.42426 Eigenvalues --- 0.42655 0.42740 0.42784 0.42927 0.46007 Eigenvalues --- 0.46165 0.46339 0.46389 0.46626 0.46726 Eigenvalues --- 0.46780 0.46943 0.47005 0.47141 0.47222 Eigenvalues --- 0.47338 0.47350 0.47443 0.47715 0.58772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.01047381D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.94648 -0.94648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084669 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19863 -0.00002 0.00023 -0.00009 0.00014 3.19878 R2 3.77479 0.00003 -0.00018 0.00027 0.00009 3.77488 R3 3.50650 -0.00002 0.00004 -0.00006 -0.00002 3.50648 R4 3.64323 -0.00003 -0.00008 -0.00016 -0.00024 3.64299 R5 3.54252 0.00000 0.00020 -0.00001 0.00019 3.54271 R6 2.75485 -0.00001 -0.00010 -0.00002 -0.00012 2.75473 R7 2.91026 -0.00001 0.00006 -0.00002 0.00003 2.91030 R8 2.89157 0.00000 0.00003 0.00001 0.00004 2.89162 R9 2.88107 0.00000 0.00003 0.00000 0.00003 2.88110 R10 2.87653 -0.00001 -0.00000 -0.00001 -0.00002 2.87651 R11 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.07045 0.00000 -0.00001 0.00001 -0.00000 2.07045 R13 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R14 2.06394 -0.00000 0.00001 -0.00001 0.00000 2.06394 R15 2.06309 -0.00000 0.00001 -0.00001 0.00001 2.06310 R16 2.05921 0.00000 -0.00001 -0.00000 -0.00001 2.05920 R17 2.06219 -0.00000 -0.00001 0.00000 -0.00001 2.06218 R18 2.64203 -0.00001 0.00002 -0.00002 0.00000 2.64203 R19 2.63484 0.00000 -0.00002 0.00000 -0.00002 2.63483 R20 2.62415 0.00000 0.00002 -0.00000 0.00002 2.62417 R21 2.04749 -0.00000 -0.00001 0.00000 -0.00001 2.04748 R22 2.63280 -0.00000 -0.00004 0.00000 -0.00004 2.63276 R23 2.04730 0.00000 -0.00001 0.00001 -0.00000 2.04730 R24 2.61719 -0.00001 0.00006 -0.00001 0.00005 2.61724 R25 2.04343 -0.00000 0.00002 -0.00001 0.00001 2.04344 R26 2.62357 -0.00002 0.00005 -0.00003 0.00002 2.62359 R27 3.64232 -0.00000 -0.00008 -0.00000 -0.00008 3.64224 R28 2.04018 -0.00000 0.00002 -0.00001 0.00001 2.04019 R29 2.64230 -0.00001 0.00004 -0.00002 0.00002 2.64232 R30 2.63693 -0.00001 0.00002 -0.00002 -0.00000 2.63693 R31 2.62794 0.00000 -0.00001 0.00000 -0.00000 2.62793 R32 2.04795 -0.00000 -0.00000 -0.00000 -0.00001 2.04794 R33 2.63054 -0.00000 0.00002 -0.00001 0.00001 2.63055 R34 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R35 2.62782 -0.00001 0.00002 -0.00001 0.00001 2.62783 R36 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R37 2.63268 0.00000 0.00000 0.00000 0.00000 2.63268 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R39 2.04400 0.00000 -0.00001 0.00001 -0.00000 2.04400 R40 2.64263 -0.00001 0.00001 -0.00001 -0.00001 2.64263 R41 2.64662 -0.00000 0.00003 -0.00001 0.00002 2.64664 R42 2.63715 -0.00001 0.00002 -0.00002 0.00000 2.63715 R43 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R44 2.62542 -0.00000 0.00001 -0.00001 0.00000 2.62543 R45 2.04903 -0.00000 0.00000 -0.00001 -0.00000 2.04902 R46 2.63229 -0.00000 0.00003 -0.00001 0.00002 2.63230 R47 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R48 2.62686 -0.00001 0.00001 -0.00002 -0.00000 2.62686 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.04822 0.00000 -0.00001 0.00000 -0.00001 2.04822 R51 2.64081 -0.00001 0.00004 -0.00002 0.00002 2.64082 R52 2.64729 -0.00001 0.00002 -0.00002 0.00001 2.64730 R53 2.63229 -0.00000 0.00002 -0.00000 0.00002 2.63230 R54 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R55 2.62590 -0.00000 0.00001 -0.00001 0.00000 2.62590 R56 2.04773 -0.00000 0.00000 -0.00000 0.00000 2.04773 R57 2.63151 -0.00001 0.00003 -0.00001 0.00002 2.63153 R58 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R59 2.62609 -0.00000 -0.00000 -0.00000 -0.00001 2.62608 R60 2.04777 0.00000 -0.00000 0.00000 -0.00000 2.04777 R61 2.04381 -0.00000 -0.00001 -0.00000 -0.00001 2.04380 A1 1.29998 -0.00001 -0.00001 -0.00004 -0.00004 1.29994 A2 2.04690 -0.00001 -0.00055 -0.00010 -0.00064 2.04625 A3 1.53263 0.00000 -0.00003 0.00002 -0.00001 1.53261 A4 2.27231 0.00002 0.00069 0.00013 0.00082 2.27313 A5 1.70372 -0.00001 0.00013 -0.00004 0.00009 1.70381 A6 2.82574 -0.00001 -0.00013 -0.00003 -0.00016 2.82559 A7 1.64770 0.00001 -0.00008 0.00001 -0.00006 1.64764 A8 1.63684 0.00001 0.00013 0.00009 0.00022 1.63706 A9 1.95879 -0.00001 -0.00014 -0.00005 -0.00019 1.95860 A10 1.64456 -0.00001 -0.00003 -0.00002 -0.00006 1.64451 A11 1.77653 0.00001 -0.00005 0.00007 0.00002 1.77655 A12 1.69343 0.00000 0.00001 0.00004 0.00005 1.69347 A13 1.89212 0.00000 0.00002 0.00003 0.00005 1.89217 A14 1.91973 -0.00000 0.00006 -0.00002 0.00004 1.91977 A15 2.03824 -0.00001 0.00005 -0.00004 0.00001 2.03825 A16 1.98647 0.00000 -0.00008 0.00002 -0.00006 1.98641 A17 1.91768 0.00000 -0.00004 -0.00003 -0.00007 1.91762 A18 1.51169 -0.00001 0.00006 -0.00007 -0.00001 1.51168 A19 2.14718 0.00001 -0.00011 0.00010 -0.00001 2.14717 A20 1.88669 -0.00001 0.00011 -0.00009 0.00002 1.88671 A21 2.07250 -0.00000 -0.00005 0.00000 -0.00005 2.07244 A22 1.91085 0.00000 0.00009 -0.00004 0.00005 1.91089 A23 1.90001 0.00000 -0.00005 0.00006 0.00002 1.90003 A24 1.93940 0.00000 -0.00006 0.00003 -0.00003 1.93936 A25 1.97171 0.00000 -0.00000 0.00000 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-0.00003 -0.04572 D156 3.08937 0.00000 -0.00004 0.00005 0.00001 3.08938 D157 0.02312 0.00000 -0.00004 0.00001 -0.00003 0.02309 D158 -3.12580 0.00000 -0.00003 0.00001 -0.00002 -3.12582 D159 -3.12102 0.00000 -0.00006 0.00002 -0.00004 -3.12106 D160 0.01325 0.00000 -0.00004 0.00001 -0.00003 0.01322 D161 -0.02591 0.00000 -0.00001 0.00001 -0.00000 -0.02591 D162 3.12599 0.00000 -0.00001 0.00001 -0.00001 3.12598 D163 3.12306 0.00000 -0.00002 0.00001 -0.00001 3.12305 D164 -0.00823 0.00000 -0.00003 0.00001 -0.00001 -0.00824 D165 -0.00698 -0.00000 0.00002 -0.00001 0.00001 -0.00696 D166 -3.13267 -0.00000 -0.00000 0.00000 -0.00000 -3.13268 D167 3.12433 0.00000 0.00003 -0.00001 0.00002 3.12434 D168 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D169 0.04350 -0.00000 0.00001 -0.00001 0.00000 0.04350 D170 -3.09169 -0.00000 -0.00001 -0.00003 -0.00003 -3.09172 D171 -3.11390 -0.00000 0.00004 -0.00002 0.00002 -3.11388 D172 0.03409 -0.00000 0.00002 -0.00004 -0.00002 0.03408 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-5.052319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225848 -0.138861 0.015396 2 8 0 -0.042137 -0.361154 -1.083739 3 6 0 -0.520438 -1.689811 -0.721919 4 6 0 0.435576 -1.917843 0.463760 5 6 0 1.252979 -3.201154 0.508628 6 1 0 0.603528 -4.080440 0.582709 7 1 0 1.887929 -3.332016 -0.367845 8 1 0 1.905468 -3.217006 1.384352 9 1 0 -0.114981 -1.817780 1.399219 10 6 0 -0.350228 -2.610893 -1.931911 11 1 0 -0.950755 -2.238553 -2.764162 12 1 0 0.691692 -2.651713 -2.248358 13 1 0 -0.681269 -3.625038 -1.702210 14 6 0 -1.990585 -1.624029 -0.323438 15 6 0 -2.602757 -2.732861 0.268535 16 6 0 -3.945514 -2.699054 0.620967 17 6 0 -4.711619 -1.558407 0.390732 18 6 0 -4.094886 -0.466608 -0.197314 19 6 0 -2.754054 -0.480982 -0.557120 20 1 0 -2.297467 0.385575 -1.011198 21 35 0 -5.127717 1.126819 -0.527588 22 1 0 -5.756927 -1.527399 0.665822 23 1 0 -4.406221 -3.564059 1.082740 24 1 0 -2.026841 -3.629723 0.463183 25 6 0 2.906546 -0.737615 -0.494326 26 6 0 3.113986 -0.952650 -1.860286 27 6 0 4.329502 -1.440862 -2.327250 28 6 0 5.363957 -1.709916 -1.435476 29 6 0 5.170712 -1.487631 -0.076442 30 6 0 3.948568 -1.010927 0.392598 31 1 0 3.828890 -0.840103 1.453933 32 1 0 5.972538 -1.682873 0.626018 33 1 0 6.313860 -2.084192 -1.797970 34 1 0 4.469950 -1.602982 -3.389485 35 1 0 2.325956 -0.726685 -2.569092 36 6 0 1.479077 1.614568 -0.744682 37 6 0 0.552631 2.272430 -1.559842 38 6 0 0.801500 3.553824 -2.053377 39 6 0 1.986224 4.209218 -1.741790 40 6 0 2.920969 3.571584 -0.929387 41 6 0 2.664899 2.295350 -0.441575 42 1 0 3.410762 1.826487 0.189795 43 1 0 3.850774 4.068165 -0.675928 44 1 0 2.181693 5.203564 -2.126126 45 1 0 0.062950 4.036026 -2.684030 46 1 0 -0.374993 1.784523 -1.819115 47 6 0 1.200277 0.480057 1.784820 48 6 0 0.661798 1.728663 2.107196 49 6 0 0.554413 2.142894 3.432792 50 6 0 1.009468 1.326159 4.460786 51 6 0 1.545078 0.077327 4.156280 52 6 0 1.614738 -0.348799 2.835398 53 1 0 1.992296 -1.342034 2.633793 54 1 0 1.896037 -0.573058 4.948802 55 1 0 0.939738 1.653313 5.491347 56 1 0 0.119611 3.109825 3.656874 57 1 0 0.318362 2.389458 1.323335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671138 0.0814413 0.0761573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.7235641146 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000158 -0.000026 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48024003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3802. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1882 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3802. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1888 1869. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526521 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000033874 0.000012572 -0.000003205 2 8 0.000011734 -0.000016264 -0.000022618 3 6 0.000004551 0.000002071 -0.000007659 4 6 0.000032474 -0.000017006 0.000011541 5 6 -0.000003293 0.000002058 -0.000003751 6 1 0.000003562 -0.000003205 0.000001057 7 1 0.000000808 -0.000000277 0.000000101 8 1 0.000000245 0.000002603 0.000004069 9 1 -0.000012203 0.000005226 0.000002206 10 6 -0.000007993 0.000002816 0.000002983 11 1 0.000003099 -0.000002262 -0.000003041 12 1 -0.000001392 -0.000003189 -0.000003824 13 1 0.000001983 0.000003481 -0.000003137 14 6 0.000013842 0.000005174 0.000001028 15 6 -0.000010346 0.000001581 0.000000637 16 6 -0.000000660 -0.000013298 -0.000008197 17 6 -0.000034418 0.000022377 0.000016649 18 6 0.000041786 -0.000034314 -0.000023577 19 6 -0.000018754 0.000018740 0.000016326 20 1 0.000006016 0.000001629 0.000002676 21 35 -0.000004403 0.000002418 0.000002889 22 1 0.000002044 -0.000006375 -0.000004370 23 1 0.000003073 -0.000000790 -0.000000862 24 1 0.000003122 0.000001336 -0.000000071 25 6 -0.000001231 -0.000005748 0.000015202 26 6 0.000005929 0.000018155 -0.000005915 27 6 0.000007921 0.000000262 -0.000008150 28 6 0.000000007 0.000004353 -0.000000530 29 6 -0.000005158 -0.000006577 0.000004708 30 6 0.000000029 0.000004447 0.000015350 31 1 -0.000000463 0.000002850 -0.000003365 32 1 0.000000962 0.000001052 -0.000000811 33 1 0.000000266 0.000001188 -0.000001517 34 1 -0.000001423 0.000001749 -0.000001019 35 1 0.000000196 -0.000002328 -0.000000802 36 6 -0.000001572 -0.000007079 -0.000005309 37 6 -0.000000352 0.000007376 -0.000011065 38 6 0.000010007 -0.000000480 0.000001977 39 6 0.000006047 -0.000001271 -0.000004838 40 6 0.000002288 0.000001100 0.000009106 41 6 -0.000008304 0.000007979 0.000010794 42 1 0.000000849 -0.000004671 -0.000001163 43 1 0.000000769 0.000000269 0.000001757 44 1 0.000001009 -0.000000711 0.000000072 45 1 0.000002391 -0.000001478 -0.000000924 46 1 -0.000003803 -0.000005961 0.000004194 47 6 -0.000012330 0.000015461 0.000003453 48 6 0.000008371 -0.000009042 -0.000006641 49 6 0.000004488 -0.000005163 -0.000000728 50 6 0.000001157 -0.000005715 0.000002216 51 6 -0.000010752 0.000007429 -0.000000202 52 6 -0.000008674 -0.000005863 0.000007546 53 1 0.000000131 0.000000365 -0.000002217 54 1 0.000000632 0.000001409 -0.000000085 55 1 -0.000000229 0.000000249 0.000000966 56 1 -0.000000173 -0.000001612 0.000001166 57 1 0.000000011 0.000000905 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041786 RMS 0.000009196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024902 RMS 0.000005088 Search for a local minimum. Step number 10 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 DE= -6.99D-10 DEPred=-5.05D-08 R= 1.38D-02 Trust test= 1.38D-02 RLast= 3.84D-03 DXMaxT set to 1.03D-01 ITU= -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00217 0.00306 0.00363 0.00429 0.00446 Eigenvalues --- 0.00471 0.00673 0.00755 0.01339 0.01435 Eigenvalues --- 0.01460 0.01583 0.02024 0.02109 0.02135 Eigenvalues --- 0.02153 0.02156 0.02166 0.02168 0.02172 Eigenvalues --- 0.02181 0.02182 0.02184 0.02192 0.02198 Eigenvalues --- 0.02202 0.02205 0.02208 0.02210 0.02211 Eigenvalues --- 0.02212 0.02213 0.02214 0.02216 0.02217 Eigenvalues --- 0.02219 0.02223 0.02225 0.02236 0.02240 Eigenvalues --- 0.02251 0.02266 0.02276 0.02315 0.02382 Eigenvalues --- 0.02733 0.03696 0.04275 0.04698 0.05334 Eigenvalues --- 0.05366 0.05529 0.05606 0.05683 0.06047 Eigenvalues --- 0.08876 0.09574 0.10134 0.12971 0.13770 Eigenvalues --- 0.15181 0.15577 0.15718 0.15993 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 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 --- 0.16004 0.16024 0.16047 0.16056 0.16116 Eigenvalues --- 0.16224 0.16404 0.17416 0.18100 0.18373 Eigenvalues --- 0.21271 0.21963 0.21995 0.22002 0.22005 Eigenvalues --- 0.22027 0.22046 0.22067 0.22523 0.23334 Eigenvalues --- 0.23470 0.23525 0.23603 0.24563 0.24994 Eigenvalues --- 0.25021 0.25483 0.27139 0.28212 0.29525 Eigenvalues --- 0.29885 0.30018 0.31302 0.32596 0.34064 Eigenvalues --- 0.34205 0.34572 0.34653 0.34709 0.34814 Eigenvalues --- 0.34842 0.34926 0.35496 0.35509 0.35532 Eigenvalues --- 0.35537 0.35539 0.35540 0.35549 0.35550 Eigenvalues --- 0.35566 0.35577 0.35578 0.35585 0.35668 Eigenvalues --- 0.35809 0.35896 0.35955 0.36127 0.36227 Eigenvalues --- 0.36685 0.42276 0.42309 0.42392 0.42427 Eigenvalues --- 0.42664 0.42760 0.42792 0.42928 0.46013 Eigenvalues --- 0.46166 0.46379 0.46392 0.46626 0.46744 Eigenvalues --- 0.46845 0.47002 0.47017 0.47144 0.47232 Eigenvalues --- 0.47340 0.47343 0.47450 0.47735 0.64326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.59843719D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99396 -0.99396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108047 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19878 -0.00002 0.00014 -0.00008 0.00007 3.19884 R2 3.77488 0.00002 0.00009 0.00011 0.00020 3.77508 R3 3.50648 -0.00002 -0.00002 -0.00006 -0.00008 3.50641 R4 3.64299 -0.00001 -0.00024 0.00002 -0.00021 3.64277 R5 3.54271 -0.00001 0.00019 -0.00002 0.00017 3.54287 R6 2.75473 -0.00000 -0.00012 0.00002 -0.00010 2.75463 R7 2.91030 -0.00001 0.00003 -0.00003 0.00001 2.91030 R8 2.89162 -0.00001 0.00004 -0.00001 0.00003 2.89165 R9 2.88110 0.00000 0.00003 0.00001 0.00004 2.88114 R10 2.87651 -0.00000 -0.00002 -0.00001 -0.00002 2.87649 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.07045 0.00000 -0.00000 0.00001 0.00000 2.07046 R13 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R14 2.06394 -0.00000 0.00000 -0.00001 -0.00000 2.06394 R15 2.06310 -0.00000 0.00001 -0.00001 0.00000 2.06310 R16 2.05920 0.00000 -0.00001 0.00001 -0.00000 2.05920 R17 2.06218 0.00000 -0.00001 0.00000 -0.00001 2.06217 R18 2.64203 -0.00001 0.00000 -0.00001 -0.00001 2.64203 R19 2.63483 0.00000 -0.00002 0.00001 -0.00000 2.63483 R20 2.62417 -0.00001 0.00002 -0.00001 0.00001 2.62418 R21 2.04748 0.00000 -0.00001 0.00000 -0.00000 2.04748 R22 2.63276 0.00001 -0.00004 0.00002 -0.00002 2.63275 R23 2.04730 0.00000 -0.00000 0.00000 0.00000 2.04730 R24 2.61724 -0.00002 0.00005 -0.00004 0.00001 2.61725 R25 2.04344 -0.00001 0.00001 -0.00001 0.00000 2.04344 R26 2.62359 -0.00002 0.00002 -0.00003 -0.00001 2.62358 R27 3.64224 0.00001 -0.00008 0.00005 -0.00003 3.64221 R28 2.04019 -0.00001 0.00001 -0.00001 -0.00000 2.04018 R29 2.64232 -0.00002 0.00002 -0.00002 0.00000 2.64232 R30 2.63693 -0.00001 -0.00000 -0.00001 -0.00001 2.63692 R31 2.62793 0.00000 -0.00000 0.00000 -0.00000 2.62793 R32 2.04794 -0.00000 -0.00001 0.00000 -0.00001 2.04793 R33 2.63055 -0.00001 0.00001 -0.00001 0.00001 2.63056 R34 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R35 2.62783 -0.00001 0.00001 -0.00001 -0.00000 2.62782 R36 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R37 2.63268 0.00000 0.00000 -0.00000 0.00000 2.63268 R38 2.04797 0.00000 -0.00000 0.00000 -0.00000 2.04797 R39 2.04400 0.00000 -0.00000 0.00000 -0.00000 2.04399 R40 2.64263 -0.00001 -0.00001 -0.00000 -0.00001 2.64261 R41 2.64664 -0.00001 0.00002 -0.00001 0.00000 2.64664 R42 2.63715 -0.00001 0.00000 -0.00001 -0.00001 2.63714 R43 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R44 2.62543 -0.00000 0.00000 -0.00000 0.00000 2.62543 R45 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R46 2.63230 -0.00001 0.00002 -0.00001 0.00000 2.63230 R47 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R48 2.62686 -0.00001 -0.00000 -0.00000 -0.00001 2.62686 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.04822 0.00000 -0.00001 0.00000 -0.00000 2.04821 R51 2.64082 -0.00002 0.00002 -0.00002 0.00000 2.64083 R52 2.64730 -0.00001 0.00001 -0.00000 0.00000 2.64730 R53 2.63230 -0.00000 0.00002 -0.00001 0.00001 2.63231 R54 2.04321 -0.00000 -0.00000 -0.00001 -0.00001 2.04320 R55 2.62590 -0.00001 0.00000 -0.00001 -0.00001 2.62590 R56 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R57 2.63153 -0.00001 0.00002 -0.00002 0.00000 2.63153 R58 2.04750 -0.00000 -0.00000 0.00000 -0.00000 2.04750 R59 2.62608 -0.00000 -0.00001 0.00000 -0.00000 2.62608 R60 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R61 2.04380 0.00000 -0.00001 -0.00000 -0.00001 2.04379 A1 1.29994 -0.00000 -0.00004 -0.00002 -0.00006 1.29988 A2 2.04625 -0.00001 -0.00064 0.00001 -0.00063 2.04562 A3 1.53261 0.00000 -0.00001 0.00001 -0.00000 1.53261 A4 2.27313 0.00001 0.00082 -0.00004 0.00078 2.27391 A5 1.70381 -0.00001 0.00009 -0.00005 0.00004 1.70385 A6 2.82559 -0.00000 -0.00016 -0.00000 -0.00016 2.82543 A7 1.64764 0.00001 -0.00006 0.00000 -0.00006 1.64758 A8 1.63706 0.00001 0.00022 0.00002 0.00024 1.63730 A9 1.95860 -0.00000 -0.00019 0.00002 -0.00017 1.95843 A10 1.64451 -0.00001 -0.00006 0.00003 -0.00003 1.64448 A11 1.77655 0.00001 0.00002 0.00003 0.00005 1.77661 A12 1.69347 0.00000 0.00005 -0.00001 0.00004 1.69351 A13 1.89217 -0.00000 0.00005 -0.00004 0.00001 1.89219 A14 1.91977 -0.00000 0.00004 0.00000 0.00004 1.91982 A15 2.03825 -0.00001 0.00001 -0.00002 -0.00001 2.03824 A16 1.98641 0.00000 -0.00006 0.00004 -0.00002 1.98639 A17 1.91762 0.00000 -0.00006 0.00002 -0.00005 1.91757 A18 1.51168 -0.00001 -0.00001 -0.00002 -0.00003 1.51164 A19 2.14717 0.00001 -0.00001 0.00002 0.00001 2.14718 A20 1.88671 -0.00001 0.00002 -0.00006 -0.00005 1.88666 A21 2.07244 -0.00000 -0.00005 0.00002 -0.00003 2.07241 A22 1.91089 0.00000 0.00005 -0.00002 0.00002 1.91092 A23 1.90003 0.00000 0.00002 0.00004 0.00006 1.90009 A24 1.93936 0.00000 -0.00003 0.00002 -0.00001 1.93935 A25 1.97171 -0.00000 -0.00000 -0.00001 -0.00001 1.97171 A26 1.93550 -0.00000 0.00005 -0.00001 0.00004 1.93555 A27 1.87892 -0.00000 -0.00001 -0.00001 -0.00002 1.87890 A28 1.86321 -0.00000 -0.00002 -0.00000 -0.00002 1.86318 A29 1.87019 0.00000 0.00001 0.00001 0.00001 1.87020 A30 1.91380 0.00000 -0.00004 0.00003 -0.00001 1.91379 A31 1.93751 -0.00000 0.00000 -0.00000 0.00000 1.93751 A32 1.93823 -0.00001 0.00001 -0.00003 -0.00002 1.93821 A33 1.89373 -0.00000 0.00000 -0.00000 0.00000 1.89373 A34 1.88656 0.00000 0.00000 0.00000 0.00001 1.88657 A35 1.89270 0.00000 0.00002 0.00000 0.00002 1.89272 A36 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A37 2.11715 0.00000 0.00000 0.00000 0.00001 2.11715 A38 2.07304 -0.00000 -0.00000 -0.00001 -0.00001 2.07303 A39 2.10777 -0.00000 -0.00002 0.00001 -0.00000 2.10777 A40 2.09419 0.00000 0.00001 0.00000 0.00001 2.09420 A41 2.08120 -0.00000 0.00001 -0.00002 -0.00001 2.08120 A42 2.10564 0.00000 0.00001 0.00000 0.00001 2.10565 A43 2.09432 -0.00000 0.00000 -0.00001 -0.00000 2.09431 A44 2.08322 0.00000 -0.00001 0.00001 -0.00000 2.08322 A45 2.06089 -0.00001 0.00004 -0.00004 0.00000 2.06089 A46 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A47 2.11282 0.00001 -0.00005 0.00004 -0.00000 2.11281 A48 2.13168 0.00002 -0.00008 0.00006 -0.00002 2.13166 A49 2.07813 -0.00001 0.00003 -0.00003 0.00000 2.07814 A50 2.07337 -0.00001 0.00005 -0.00003 0.00001 2.07338 A51 2.08734 -0.00001 0.00005 -0.00003 0.00002 2.08737 A52 2.09086 0.00000 -0.00002 0.00002 -0.00000 2.09085 A53 2.10497 0.00000 -0.00003 0.00001 -0.00002 2.10495 A54 2.04020 0.00001 -0.00003 0.00002 -0.00002 2.04019 A55 2.17121 -0.00001 0.00004 -0.00002 0.00002 2.17123 A56 2.07147 0.00000 -0.00000 0.00000 -0.00000 2.07147 A57 2.10796 -0.00000 0.00000 -0.00000 -0.00000 2.10796 A58 2.09324 0.00000 -0.00002 0.00001 -0.00001 2.09323 A59 2.08192 -0.00000 0.00002 -0.00001 0.00001 2.08193 A60 2.09703 0.00000 -0.00000 0.00001 0.00000 2.09703 A61 2.08857 -0.00000 0.00002 -0.00001 0.00000 2.08858 A62 2.09755 0.00000 -0.00001 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0.00000 0.00017 0.00025 0.00042 2.07967 D66 1.24180 -0.00000 0.00007 0.00024 0.00030 1.24210 D67 -1.88095 0.00000 0.00007 0.00027 0.00035 -1.88061 D68 -2.95147 0.00000 0.00005 0.00017 0.00022 -2.95125 D69 -0.83756 0.00000 0.00001 0.00017 0.00018 -0.83738 D70 1.26229 0.00000 0.00006 0.00017 0.00023 1.26252 D71 -1.10093 -0.00000 -0.00002 0.00018 0.00016 -1.10077 D72 1.01298 -0.00000 -0.00006 0.00018 0.00012 1.01310 D73 3.11284 -0.00000 -0.00001 0.00017 0.00016 3.11300 D74 1.10023 0.00000 0.00001 0.00020 0.00021 1.10044 D75 -3.06905 0.00000 -0.00002 0.00020 0.00018 -3.06887 D76 -0.96919 0.00000 0.00003 0.00020 0.00022 -0.96897 D77 -3.12540 0.00000 -0.00000 0.00003 0.00003 -3.12537 D78 0.02324 0.00000 -0.00001 0.00003 0.00003 0.02326 D79 -0.00217 -0.00000 -0.00001 -0.00001 -0.00001 -0.00218 D80 -3.13672 -0.00000 -0.00001 -0.00000 -0.00002 -3.13674 D81 3.12542 -0.00000 0.00000 -0.00003 -0.00003 3.12539 D82 -0.02120 -0.00000 0.00002 -0.00002 -0.00000 -0.02120 D83 0.00246 0.00000 0.00001 0.00001 0.00001 0.00247 D84 3.13903 0.00000 0.00003 0.00001 0.00004 3.13907 D85 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D86 -3.13720 0.00000 0.00000 0.00000 0.00001 -3.13719 D87 3.13545 -0.00000 0.00001 -0.00000 0.00000 3.13545 D88 -0.00260 0.00000 0.00001 -0.00000 0.00001 -0.00259 D89 0.00019 0.00000 0.00001 0.00001 0.00001 0.00020 D90 -3.13912 0.00000 -0.00000 0.00001 0.00001 -3.13912 D91 3.13826 0.00000 0.00000 0.00000 0.00001 3.13826 D92 -0.00106 0.00000 -0.00000 0.00001 0.00000 -0.00106 D93 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 D94 -3.14077 -0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D95 3.13944 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D96 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D97 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D98 -3.13801 -0.00000 -0.00002 -0.00001 -0.00003 -3.13803 D99 3.13942 -0.00000 -0.00000 -0.00001 -0.00001 3.13942 D100 0.00290 -0.00000 -0.00002 -0.00001 -0.00003 0.00286 D101 -3.10631 0.00000 -0.00004 0.00005 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0.00000 -0.00003 0.00003 0.00000 -0.04572 D156 3.08938 0.00000 0.00001 0.00002 0.00003 3.08941 D157 0.02309 0.00000 -0.00003 0.00002 -0.00001 0.02308 D158 -3.12582 0.00000 -0.00002 0.00001 -0.00001 -3.12583 D159 -3.12106 0.00000 -0.00004 0.00002 -0.00002 -3.12108 D160 0.01322 0.00000 -0.00003 0.00001 -0.00002 0.01320 D161 -0.02591 0.00000 -0.00000 0.00001 0.00001 -0.02590 D162 3.12598 0.00000 -0.00001 0.00000 -0.00000 3.12598 D163 3.12305 0.00000 -0.00001 0.00002 0.00001 3.12306 D164 -0.00824 0.00000 -0.00001 0.00001 -0.00001 -0.00825 D165 -0.00696 -0.00000 0.00001 -0.00001 -0.00000 -0.00696 D166 -3.13268 -0.00000 -0.00000 -0.00000 -0.00000 -3.13268 D167 3.12434 -0.00000 0.00002 -0.00001 0.00001 3.12436 D168 -0.00137 -0.00000 0.00000 0.00001 0.00001 -0.00136 D169 0.04350 -0.00000 0.00000 -0.00001 -0.00001 0.04350 D170 -3.09172 -0.00000 -0.00003 0.00000 -0.00003 -3.09175 D171 -3.11388 -0.00000 0.00002 -0.00002 -0.00000 -3.11388 D172 0.03408 -0.00000 -0.00002 -0.00001 -0.00003 0.03405 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005195 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-3.799429D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225833 -0.138649 0.015383 2 8 0 -0.042415 -0.361226 -1.083445 3 6 0 -0.520672 -1.689739 -0.721255 4 6 0 0.435551 -1.917606 0.464291 5 6 0 1.252885 -3.200945 0.509188 6 1 0 0.603385 -4.080189 0.583368 7 1 0 1.887743 -3.331908 -0.367339 8 1 0 1.905441 -3.216819 1.384858 9 1 0 -0.114797 -1.817287 1.399849 10 6 0 -0.350762 -2.611105 -1.931092 11 1 0 -0.951479 -2.238932 -2.763280 12 1 0 0.691082 -2.652021 -2.247778 13 1 0 -0.681784 -3.625180 -1.701069 14 6 0 -1.990759 -1.623887 -0.322489 15 6 0 -2.602706 -2.732467 0.270182 16 6 0 -3.945405 -2.698606 0.622851 17 6 0 -4.711668 -1.558166 0.392166 18 6 0 -4.095164 -0.466610 -0.196586 19 6 0 -2.754401 -0.481053 -0.556633 20 1 0 -2.298005 0.385301 -1.011286 21 35 0 -5.128215 1.126520 -0.527506 22 1 0 -5.756925 -1.527118 0.667445 23 1 0 -4.405936 -3.563413 1.085171 24 1 0 -2.026675 -3.629175 0.465193 25 6 0 2.906006 -0.737596 -0.495694 26 6 0 3.112281 -0.952674 -1.861823 27 6 0 4.327342 -1.441054 -2.329791 28 6 0 5.362500 -1.710253 -1.438874 29 6 0 5.170411 -1.487929 -0.079684 30 6 0 3.948727 -1.011035 0.390362 31 1 0 3.829975 -0.840157 1.451792 32 1 0 5.972790 -1.683280 0.622113 33 1 0 6.312048 -2.084673 -1.802150 34 1 0 4.466895 -1.603189 -3.392141 35 1 0 2.323680 -0.726634 -2.569964 36 6 0 1.478294 1.614832 -0.744544 37 6 0 0.550742 2.273029 -1.558164 38 6 0 0.798981 3.554572 -2.051613 39 6 0 1.984202 4.209771 -1.741504 40 6 0 2.920063 3.571795 -0.930656 41 6 0 2.664597 2.295424 -0.442892 42 1 0 3.411310 1.826296 0.187272 43 1 0 3.850267 4.068224 -0.678370 44 1 0 2.179209 5.204219 -2.125805 45 1 0 0.059568 4.037035 -2.681051 46 1 0 -0.377275 1.785268 -1.816304 47 6 0 1.202019 0.479986 1.785024 48 6 0 0.664302 1.728723 2.108171 49 6 0 0.558316 2.142736 3.433954 50 6 0 1.014024 1.325632 4.461361 51 6 0 1.548885 0.076663 4.156091 52 6 0 1.617155 -0.349220 2.835061 53 1 0 1.994182 -1.342540 2.632916 54 1 0 1.900347 -0.574011 4.948153 55 1 0 0.945392 1.652597 5.492054 56 1 0 0.124086 3.109786 3.658628 57 1 0 0.320352 2.389814 1.324792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670889 0.0814358 0.0761560 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6794409414 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000213 -0.000000 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47952012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2435 2371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1886 1867. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -4073.67526517 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013970 0.000001116 -0.000014373 2 8 -0.000011665 0.000000010 -0.000014121 3 6 0.000023861 0.000001488 -0.000002765 4 6 0.000006301 -0.000012812 0.000012084 5 6 0.000001399 -0.000002146 -0.000005042 6 1 0.000003293 -0.000002944 0.000000303 7 1 0.000000819 0.000001289 0.000000065 8 1 0.000000023 0.000001858 0.000003792 9 1 -0.000009354 0.000004543 0.000001778 10 6 -0.000009000 0.000006927 0.000000399 11 1 0.000003595 -0.000002547 -0.000002950 12 1 0.000000350 -0.000001883 -0.000002683 13 1 0.000004044 0.000002020 -0.000001423 14 6 0.000013116 0.000000260 -0.000002645 15 6 -0.000009912 0.000005614 0.000003286 16 6 0.000003268 -0.000017850 -0.000011414 17 6 -0.000040718 0.000025128 0.000018791 18 6 0.000050306 -0.000035235 -0.000024647 19 6 -0.000023748 0.000016272 0.000015880 20 1 0.000005365 0.000001292 0.000001624 21 35 -0.000007849 0.000004665 0.000004600 22 1 0.000002027 -0.000006762 -0.000004709 23 1 0.000003232 -0.000001092 -0.000000985 24 1 0.000003210 0.000000159 -0.000000796 25 6 -0.000003425 -0.000003408 0.000017455 26 6 0.000005387 0.000015325 -0.000007253 27 6 0.000006883 -0.000000331 -0.000011715 28 6 0.000000055 0.000005109 0.000002157 29 6 -0.000005178 -0.000006131 0.000004703 30 6 -0.000002043 0.000002472 0.000008927 31 1 0.000000157 0.000003266 -0.000002133 32 1 0.000001187 0.000001261 -0.000001151 33 1 0.000000080 0.000000919 -0.000001378 34 1 -0.000001164 0.000001460 0.000000024 35 1 -0.000000616 -0.000001786 -0.000001463 36 6 -0.000017554 -0.000010133 -0.000008578 37 6 0.000000592 0.000009240 -0.000006838 38 6 0.000009182 -0.000002176 0.000000163 39 6 0.000006469 -0.000002881 -0.000006127 40 6 -0.000001421 0.000001713 0.000011268 41 6 -0.000001826 0.000009867 0.000011744 42 1 -0.000000091 -0.000004651 -0.000001330 43 1 0.000000909 -0.000000336 0.000001073 44 1 0.000000542 0.000000520 0.000000065 45 1 0.000001998 -0.000001152 -0.000000191 46 1 -0.000003003 -0.000005581 0.000003479 47 6 -0.000020580 0.000013752 0.000009835 48 6 0.000008560 -0.000004956 -0.000007091 49 6 0.000005077 -0.000006253 -0.000000656 50 6 0.000000955 -0.000007713 0.000002605 51 6 -0.000010103 0.000008965 -0.000000705 52 6 -0.000005850 -0.000005899 0.000008222 53 1 0.000000166 0.000000047 -0.000001696 54 1 0.000000655 0.000000804 -0.000000169 55 1 -0.000000831 0.000001134 0.000001335 56 1 -0.000000620 -0.000000942 0.000001254 57 1 -0.000000485 -0.000000893 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050306 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026788 RMS 0.000004658 Search for a local minimum. Step number 11 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 DE= 4.33D-08 DEPred=-3.80D-08 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.12D-03 DXMaxT set to 5.13D-02 ITU= -1 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00292 0.00363 0.00430 0.00442 Eigenvalues --- 0.00467 0.00642 0.00758 0.01334 0.01444 Eigenvalues --- 0.01461 0.01550 0.02064 0.02105 0.02127 Eigenvalues --- 0.02152 0.02154 0.02166 0.02168 0.02172 Eigenvalues --- 0.02181 0.02183 0.02185 0.02195 0.02197 Eigenvalues --- 0.02203 0.02205 0.02208 0.02209 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02216 0.02217 Eigenvalues --- 0.02219 0.02223 0.02225 0.02233 0.02240 Eigenvalues --- 0.02251 0.02265 0.02268 0.02303 0.02385 Eigenvalues --- 0.02731 0.03721 0.04308 0.04922 0.05339 Eigenvalues --- 0.05449 0.05559 0.05611 0.05687 0.06112 Eigenvalues --- 0.08919 0.09600 0.10043 0.12907 0.14062 Eigenvalues --- 0.15185 0.15415 0.15667 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 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 --- 0.16004 0.16037 0.16049 0.16063 0.16131 Eigenvalues --- 0.16200 0.16287 0.17392 0.18190 0.18398 Eigenvalues --- 0.21328 0.21953 0.21996 0.22002 0.22006 Eigenvalues --- 0.22025 0.22046 0.22077 0.22502 0.23214 Eigenvalues --- 0.23474 0.23533 0.23641 0.24208 0.24994 Eigenvalues --- 0.25046 0.25518 0.27038 0.28245 0.29568 Eigenvalues --- 0.29838 0.30083 0.31410 0.32061 0.34117 Eigenvalues --- 0.34474 0.34571 0.34649 0.34766 0.34828 Eigenvalues --- 0.34895 0.35020 0.35496 0.35509 0.35532 Eigenvalues --- 0.35539 0.35540 0.35540 0.35549 0.35555 Eigenvalues --- 0.35567 0.35575 0.35579 0.35619 0.35689 Eigenvalues --- 0.35810 0.35910 0.35953 0.36119 0.36214 Eigenvalues --- 0.36712 0.42300 0.42315 0.42392 0.42424 Eigenvalues --- 0.42687 0.42752 0.42777 0.42860 0.46023 Eigenvalues --- 0.46171 0.46381 0.46395 0.46622 0.46746 Eigenvalues --- 0.46875 0.47007 0.47093 0.47155 0.47243 Eigenvalues --- 0.47339 0.47352 0.47497 0.47787 0.59453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.29001093D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74141 -0.74141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084204 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19884 -0.00001 0.00005 -0.00005 -0.00000 3.19884 R2 3.77508 0.00001 0.00015 0.00003 0.00017 3.77525 R3 3.50641 -0.00002 -0.00006 -0.00004 -0.00009 3.50631 R4 3.64277 0.00000 -0.00016 0.00005 -0.00011 3.64267 R5 3.54287 -0.00001 0.00012 -0.00006 0.00006 3.54294 R6 2.75463 0.00001 -0.00008 0.00005 -0.00002 2.75461 R7 2.91030 -0.00001 0.00000 -0.00003 -0.00002 2.91028 R8 2.89165 -0.00001 0.00002 -0.00002 0.00001 2.89165 R9 2.88114 -0.00001 0.00003 -0.00003 0.00000 2.88114 R10 2.87649 0.00001 -0.00002 0.00001 -0.00001 2.87648 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.07046 0.00000 0.00000 0.00000 0.00001 2.07046 R13 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06015 R14 2.06394 -0.00000 -0.00000 -0.00001 -0.00001 2.06393 R15 2.06310 -0.00000 0.00000 -0.00001 -0.00000 2.06310 R16 2.05920 0.00000 -0.00000 -0.00000 -0.00000 2.05920 R17 2.06217 0.00000 -0.00001 0.00001 0.00000 2.06217 R18 2.64203 -0.00001 -0.00000 -0.00001 -0.00001 2.64201 R19 2.63483 0.00001 -0.00000 0.00001 0.00001 2.63483 R20 2.62418 -0.00001 0.00001 -0.00001 -0.00000 2.62418 R21 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 R22 2.63275 0.00001 -0.00001 0.00003 0.00001 2.63276 R23 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R24 2.61725 -0.00003 0.00001 -0.00003 -0.00003 2.61723 R25 2.04344 -0.00001 0.00000 -0.00001 -0.00001 2.04343 R26 2.62358 -0.00002 -0.00001 -0.00003 -0.00003 2.62355 R27 3.64221 0.00001 -0.00002 0.00006 0.00004 3.64225 R28 2.04018 -0.00001 -0.00000 -0.00001 -0.00001 2.04017 R29 2.64232 -0.00002 0.00000 -0.00002 -0.00002 2.64230 R30 2.63692 -0.00001 -0.00001 -0.00000 -0.00001 2.63691 R31 2.62793 0.00000 -0.00000 0.00001 0.00000 2.62794 R32 2.04793 -0.00000 -0.00001 -0.00000 -0.00001 2.04793 R33 2.63056 -0.00001 0.00000 -0.00001 -0.00001 2.63055 R34 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R35 2.62782 -0.00001 -0.00000 -0.00001 -0.00001 2.62781 R36 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R37 2.63268 -0.00000 0.00000 0.00000 0.00000 2.63268 R38 2.04797 0.00000 -0.00000 0.00000 -0.00000 2.04797 R39 2.04399 0.00000 -0.00000 0.00000 0.00000 2.04400 R40 2.64261 -0.00001 -0.00001 -0.00000 -0.00001 2.64260 R41 2.64664 -0.00001 0.00000 -0.00002 -0.00001 2.64663 R42 2.63714 -0.00001 -0.00001 -0.00001 -0.00002 2.63713 R43 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R44 2.62543 -0.00000 0.00000 0.00000 0.00000 2.62543 R45 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04901 R46 2.63230 -0.00001 0.00000 -0.00001 -0.00001 2.63229 R47 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R48 2.62686 -0.00001 -0.00000 -0.00000 -0.00000 2.62685 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R50 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R51 2.64083 -0.00002 0.00000 -0.00002 -0.00001 2.64081 R52 2.64730 -0.00001 0.00000 -0.00001 -0.00001 2.64730 R53 2.63231 -0.00001 0.00001 -0.00001 0.00000 2.63232 R54 2.04320 -0.00000 -0.00001 0.00000 -0.00000 2.04320 R55 2.62590 -0.00001 -0.00000 -0.00000 -0.00001 2.62589 R56 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R57 2.63153 -0.00001 0.00000 -0.00001 -0.00001 2.63152 R58 2.04750 -0.00000 -0.00000 0.00000 -0.00000 2.04749 R59 2.62608 0.00000 -0.00000 0.00000 0.00000 2.62608 R60 2.04777 0.00000 0.00000 0.00000 0.00000 2.04778 R61 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04378 A1 1.29988 -0.00000 -0.00004 0.00001 -0.00003 1.29985 A2 2.04562 -0.00000 -0.00047 0.00010 -0.00036 2.04526 A3 1.53261 -0.00000 -0.00000 -0.00002 -0.00002 1.53259 A4 2.27391 0.00000 0.00058 -0.00012 0.00046 2.27437 A5 1.70385 -0.00000 0.00003 0.00000 0.00003 1.70388 A6 2.82543 -0.00000 -0.00012 -0.00000 -0.00012 2.82531 A7 1.64758 0.00001 -0.00004 0.00004 -0.00000 1.64758 A8 1.63730 0.00001 0.00018 -0.00001 0.00017 1.63747 A9 1.95843 -0.00000 -0.00012 0.00002 -0.00010 1.95833 A10 1.64448 -0.00001 -0.00002 -0.00004 -0.00006 1.64442 A11 1.77661 0.00000 0.00004 -0.00000 0.00003 1.77664 A12 1.69351 -0.00000 0.00003 0.00000 0.00003 1.69354 A13 1.89219 0.00000 0.00001 0.00003 0.00004 1.89222 A14 1.91982 -0.00000 0.00003 -0.00005 -0.00002 1.91980 A15 2.03824 -0.00001 -0.00001 -0.00002 -0.00002 2.03822 A16 1.98639 0.00001 -0.00002 0.00004 0.00002 1.98641 A17 1.91757 0.00000 -0.00003 -0.00000 -0.00004 1.91753 A18 1.51164 0.00000 -0.00002 -0.00001 -0.00003 1.51161 A19 2.14718 0.00000 0.00001 0.00004 0.00005 2.14723 A20 1.88666 -0.00001 -0.00003 -0.00006 -0.00009 1.88657 A21 2.07241 -0.00000 -0.00002 0.00001 -0.00001 2.07240 A22 1.91092 -0.00000 0.00002 -0.00003 -0.00002 1.91090 A23 1.90009 0.00000 0.00004 0.00003 0.00007 1.90016 A24 1.93935 0.00000 -0.00001 0.00002 0.00001 1.93937 A25 1.97171 -0.00000 -0.00000 -0.00001 -0.00001 1.97169 A26 1.93555 -0.00000 0.00003 -0.00001 0.00002 1.93557 A27 1.87890 -0.00000 -0.00001 -0.00001 -0.00003 1.87887 A28 1.86318 -0.00000 -0.00002 -0.00000 -0.00002 1.86317 A29 1.87020 0.00000 0.00001 0.00001 0.00002 1.87022 A30 1.91379 0.00000 -0.00001 0.00003 0.00002 1.91381 A31 1.93751 -0.00000 0.00000 -0.00000 0.00000 1.93751 A32 1.93821 -0.00000 -0.00002 -0.00002 -0.00004 1.93817 A33 1.89373 -0.00000 0.00000 0.00000 0.00001 1.89374 A34 1.88657 0.00000 0.00001 -0.00000 0.00000 1.88658 A35 1.89272 0.00000 0.00001 -0.00001 0.00001 1.89273 A36 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A37 2.11715 -0.00000 0.00000 -0.00001 -0.00001 2.11715 A38 2.07303 0.00000 -0.00001 0.00000 -0.00000 2.07302 A39 2.10777 0.00000 -0.00000 0.00001 0.00000 2.10777 A40 2.09420 0.00000 0.00001 0.00000 0.00001 2.09421 A41 2.08120 -0.00000 -0.00001 -0.00001 -0.00002 2.08118 A42 2.10565 -0.00000 0.00001 -0.00000 0.00001 2.10565 A43 2.09431 -0.00000 -0.00000 -0.00001 -0.00001 2.09430 A44 2.08322 0.00000 -0.00000 0.00001 0.00000 2.08322 A45 2.06089 -0.00001 0.00000 -0.00003 -0.00003 2.06086 A46 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10947 A47 2.11281 0.00001 -0.00000 0.00004 0.00003 2.11285 A48 2.13166 0.00002 -0.00001 0.00006 0.00005 2.13171 A49 2.07814 -0.00001 0.00000 -0.00002 -0.00002 2.07812 A50 2.07338 -0.00001 0.00001 -0.00003 -0.00002 2.07336 A51 2.08737 -0.00001 0.00002 -0.00003 -0.00002 2.08735 A52 2.09085 0.00001 -0.00000 0.00002 0.00002 2.09087 A53 2.10495 0.00000 -0.00001 0.00002 0.00000 2.10496 A54 2.04019 0.00001 -0.00001 0.00003 0.00002 2.04021 A55 2.17123 -0.00001 0.00001 -0.00003 -0.00002 2.17121 A56 2.07147 0.00000 -0.00000 -0.00000 -0.00000 2.07147 A57 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A58 2.09323 0.00000 -0.00001 0.00001 0.00001 2.09324 A59 2.08193 -0.00000 0.00001 -0.00001 -0.00001 2.08192 A60 2.09703 0.00000 0.00000 0.00001 0.00001 2.09704 A61 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08857 A62 2.09754 0.00000 -0.00000 0.00001 0.00000 2.09754 A63 2.08509 -0.00000 -0.00000 -0.00001 -0.00001 2.08508 A64 2.09899 0.00000 0.00000 0.00000 0.00001 2.09900 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.10092 -0.00000 0.00000 -0.00000 0.00000 2.10092 A67 2.09654 0.00000 -0.00000 0.00000 0.00000 2.09655 A68 2.08572 -0.00000 0.00000 -0.00000 -0.00000 2.08572 A69 2.10380 0.00000 0.00000 0.00000 0.00000 2.10380 A70 2.10613 -0.00000 0.00001 -0.00000 0.00001 2.10613 A71 2.07310 -0.00000 -0.00001 -0.00000 -0.00001 2.07309 A72 2.17808 -0.00001 -0.00005 -0.00003 -0.00008 2.17800 A73 2.05789 0.00001 0.00004 0.00003 0.00007 2.05796 A74 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A75 2.11762 -0.00000 0.00001 -0.00000 0.00001 2.11762 A76 2.09045 0.00000 0.00000 0.00001 0.00001 2.09046 A77 2.07512 -0.00000 -0.00001 -0.00001 -0.00002 2.07509 A78 2.10123 0.00000 -0.00001 0.00000 -0.00001 2.10122 A79 2.08584 -0.00000 0.00000 -0.00000 0.00000 2.08584 A80 2.09611 0.00000 0.00000 0.00000 0.00001 2.09612 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0.00000 0.00049 0.00027 0.00076 2.31465 D30 -0.85004 -0.00000 0.00039 0.00013 0.00052 -0.84952 D31 -2.00353 -0.00000 0.00038 0.00029 0.00067 -2.00286 D32 1.11573 -0.00000 0.00028 0.00014 0.00042 1.11616 D33 -0.99439 0.00000 -0.00032 -0.00011 -0.00043 -0.99482 D34 2.04852 0.00000 -0.00028 -0.00001 -0.00029 2.04824 D35 -2.27447 -0.00000 -0.00013 -0.00017 -0.00030 -2.27477 D36 0.76844 0.00000 -0.00008 -0.00008 -0.00016 0.76828 D37 2.26188 -0.00000 -0.00012 -0.00020 -0.00032 2.26156 D38 -0.97839 0.00000 -0.00008 -0.00010 -0.00018 -0.97857 D39 0.58880 -0.00000 -0.00029 -0.00018 -0.00047 0.58833 D40 -2.65148 -0.00000 -0.00025 -0.00008 -0.00033 -2.65180 D41 0.04712 -0.00000 -0.00001 -0.00000 -0.00001 0.04711 D42 -2.07004 0.00000 -0.00002 0.00001 -0.00001 -2.07005 D43 2.11604 0.00000 0.00000 0.00002 0.00002 2.11606 D44 -0.03915 0.00000 0.00001 0.00000 0.00001 -0.03914 D45 -2.24123 -0.00000 0.00002 -0.00004 -0.00002 -2.24125 D46 1.84593 -0.00000 -0.00004 -0.00006 -0.00010 1.84584 D47 1.96375 0.00000 0.00003 0.00003 0.00006 1.96381 D48 -0.23833 -0.00000 0.00005 -0.00002 0.00003 -0.23830 D49 -2.43435 -0.00000 -0.00001 -0.00003 -0.00004 -2.43440 D50 -2.05561 0.00000 -0.00004 0.00005 0.00000 -2.05560 D51 2.02550 0.00000 -0.00003 -0.00000 -0.00003 2.02547 D52 -0.17052 -0.00000 -0.00009 -0.00002 -0.00010 -0.17063 D53 -1.07409 0.00000 -0.00002 0.00007 0.00005 -1.07404 D54 1.01816 0.00000 -0.00002 0.00009 0.00007 1.01823 D55 3.12530 -0.00000 -0.00001 0.00007 0.00006 3.12536 D56 -2.96278 0.00000 -0.00006 0.00006 0.00000 -2.96278 D57 -0.87053 0.00000 -0.00006 0.00008 0.00002 -0.87051 D58 1.23661 0.00000 -0.00005 0.00006 0.00001 1.23662 D59 1.02441 -0.00000 0.00000 0.00003 0.00003 1.02445 D60 3.11667 -0.00000 0.00000 0.00005 0.00005 3.11672 D61 -1.05938 -0.00000 0.00001 0.00003 0.00004 -1.05934 D62 -2.95941 0.00000 0.00023 0.00011 0.00034 -2.95907 D63 0.20106 0.00000 0.00027 0.00015 0.00042 0.20148 D64 -1.08080 0.00000 0.00028 0.00010 0.00038 -1.08042 D65 2.07967 0.00000 0.00031 0.00015 0.00046 2.08013 D66 1.24210 -0.00000 0.00023 0.00011 0.00033 1.24243 D67 -1.88061 0.00000 0.00026 0.00015 0.00041 -1.88020 D68 -2.95125 0.00000 0.00016 0.00008 0.00024 -2.95101 D69 -0.83738 -0.00000 0.00014 0.00007 0.00021 -0.83717 D70 1.26252 -0.00000 0.00017 0.00007 0.00024 1.26276 D71 -1.10077 0.00000 0.00012 0.00011 0.00022 -1.10055 D72 1.01310 0.00000 0.00009 0.00010 0.00019 1.01329 D73 3.11300 0.00000 0.00012 0.00010 0.00022 3.11322 D74 1.10044 0.00000 0.00016 0.00010 0.00026 1.10070 D75 -3.06887 0.00000 0.00013 0.00009 0.00022 -3.06865 D76 -0.96897 0.00000 0.00016 0.00009 0.00026 -0.96872 D77 -3.12537 0.00000 0.00002 0.00004 0.00006 -3.12531 D78 0.02326 0.00000 0.00002 0.00003 0.00005 0.02331 D79 -0.00218 -0.00000 -0.00001 -0.00001 -0.00002 -0.00220 D80 -3.13674 -0.00000 -0.00001 -0.00002 -0.00003 -3.13676 D81 3.12539 -0.00000 -0.00002 -0.00003 -0.00005 3.12534 D82 -0.02120 -0.00000 -0.00000 -0.00004 -0.00004 -0.02124 D83 0.00247 0.00000 0.00001 0.00002 0.00003 0.00250 D84 3.13907 0.00000 0.00003 0.00001 0.00004 3.13910 D85 0.00085 -0.00000 -0.00000 -0.00001 -0.00001 0.00084 D86 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D87 3.13545 -0.00000 0.00000 -0.00000 0.00000 3.13545 D88 -0.00259 0.00000 0.00001 0.00001 0.00001 -0.00257 D89 0.00020 0.00000 0.00001 0.00001 0.00002 0.00022 D90 -3.13912 0.00000 0.00001 0.00001 0.00002 -3.13910 D91 3.13826 0.00000 0.00000 0.00001 0.00001 3.13827 D92 -0.00106 0.00000 0.00000 0.00000 0.00001 -0.00105 D93 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 D94 -3.14078 -0.00000 -0.00000 -0.00000 -0.00001 -3.14078 D95 3.13943 -0.00000 -0.00000 -0.00000 -0.00001 3.13943 D96 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D97 -0.00148 -0.00000 -0.00000 -0.00001 -0.00002 -0.00150 D98 -3.13803 -0.00000 -0.00002 -0.00000 -0.00002 -3.13806 D99 3.13942 -0.00000 -0.00000 -0.00001 -0.00002 3.13940 D100 0.00286 -0.00000 -0.00002 -0.00000 -0.00002 0.00284 D101 -3.10629 -0.00000 0.00001 -0.00003 -0.00002 -3.10631 D102 0.04826 0.00000 -0.00001 0.00001 -0.00000 0.04826 D103 0.01025 -0.00000 0.00000 0.00003 0.00003 0.01028 D104 -3.11838 0.00000 -0.00002 0.00007 0.00005 -3.11833 D105 3.11529 0.00000 -0.00003 0.00003 0.00000 3.11529 D106 -0.04559 0.00000 -0.00004 0.00005 0.00001 -0.04558 D107 0.00077 0.00000 -0.00002 -0.00004 -0.00005 0.00072 D108 3.12308 -0.00000 -0.00003 -0.00002 -0.00005 3.12303 D109 -0.01120 -0.00000 0.00001 -0.00000 0.00001 -0.01119 D110 3.13917 0.00000 0.00001 0.00001 0.00003 3.13920 D111 3.11751 -0.00000 0.00003 -0.00004 -0.00001 3.11750 D112 -0.01531 0.00000 0.00003 -0.00002 0.00001 -0.01529 D113 0.00097 0.00000 -0.00001 -0.00002 -0.00002 0.00095 D114 -3.13463 0.00000 -0.00001 0.00001 -0.00000 -3.13463 D115 3.13374 -0.00000 -0.00001 -0.00004 -0.00005 3.13370 D116 -0.00185 -0.00000 -0.00002 -0.00001 -0.00003 -0.00188 D117 0.01001 0.00000 -0.00001 0.00001 0.00000 0.01001 D118 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12956 D119 -3.13758 -0.00000 -0.00000 -0.00002 -0.00002 -3.13760 D120 0.00603 -0.00000 0.00000 -0.00002 -0.00001 0.00602 D121 -0.01092 -0.00000 0.00002 0.00002 0.00004 -0.01088 D122 -3.13358 0.00000 0.00003 0.00000 0.00003 -3.13355 D123 3.12866 0.00000 0.00001 0.00002 0.00003 3.12869 D124 0.00600 0.00000 0.00002 0.00001 0.00003 0.00602 D125 3.12188 -0.00000 -0.00011 -0.00012 -0.00023 3.12165 D126 -0.02263 -0.00000 -0.00012 -0.00017 -0.00029 -0.02292 D127 0.00250 -0.00000 -0.00001 0.00002 0.00001 0.00251 D128 3.14117 -0.00000 -0.00002 -0.00002 -0.00004 3.14112 D129 -3.12394 0.00000 0.00009 0.00012 0.00020 -3.12373 D130 0.01662 0.00000 0.00008 0.00015 0.00024 0.01685 D131 -0.00298 0.00000 -0.00001 -0.00002 -0.00003 -0.00301 D132 3.13757 0.00000 -0.00001 0.00002 0.00001 3.13758 D133 -0.00032 -0.00000 0.00002 -0.00003 -0.00000 -0.00032 D134 3.14034 -0.00000 0.00000 -0.00001 -0.00001 3.14034 D135 -3.13901 0.00000 0.00003 0.00002 0.00005 -3.13897 D136 0.00165 0.00000 0.00001 0.00003 0.00004 0.00169 D137 -0.00147 0.00000 -0.00001 0.00003 0.00001 -0.00146 D138 3.13928 0.00000 -0.00003 0.00003 0.00000 3.13928 D139 3.14105 0.00000 0.00001 0.00001 0.00002 3.14107 D140 -0.00138 0.00000 -0.00001 0.00002 0.00000 -0.00137 D141 0.00101 -0.00000 -0.00001 -0.00002 -0.00003 0.00098 D142 -3.14143 -0.00000 -0.00000 -0.00001 -0.00002 -3.14145 D143 -3.13975 -0.00000 0.00001 -0.00003 -0.00001 -3.13977 D144 0.00099 -0.00000 0.00002 -0.00002 -0.00000 0.00099 D145 0.00128 0.00000 0.00002 0.00002 0.00003 0.00131 D146 -3.13929 -0.00000 0.00002 -0.00002 0.00000 -3.13929 D147 -3.13947 0.00000 0.00001 0.00001 0.00002 -3.13945 D148 0.00314 -0.00000 0.00002 -0.00003 -0.00001 0.00313 D149 3.05785 0.00000 0.00005 0.00008 0.00013 3.05797 D150 -0.08116 0.00000 0.00006 0.00007 0.00012 -0.08103 D151 0.01250 -0.00000 0.00000 -0.00002 -0.00001 0.01248 D152 -3.12651 -0.00000 0.00001 -0.00003 -0.00001 -3.12652 D153 -3.09171 -0.00000 -0.00005 -0.00008 -0.00013 -3.09184 D154 0.04341 -0.00000 -0.00003 -0.00007 -0.00009 0.04332 D155 -0.04572 0.00000 0.00000 0.00002 0.00002 -0.04570 D156 3.08941 0.00000 0.00002 0.00003 0.00005 3.08946 D157 0.02308 0.00000 -0.00001 0.00001 -0.00000 0.02307 D158 -3.12583 0.00000 -0.00001 0.00000 -0.00000 -3.12583 D159 -3.12108 0.00000 -0.00002 0.00002 0.00000 -3.12108 D160 0.01320 0.00000 -0.00001 0.00001 -0.00000 0.01320 D161 -0.02590 0.00000 0.00001 0.00000 0.00001 -0.02589 D162 3.12598 0.00000 -0.00000 0.00001 0.00001 3.12599 D163 3.12306 0.00000 0.00000 0.00001 0.00001 3.12307 D164 -0.00825 0.00000 -0.00000 0.00001 0.00001 -0.00824 D165 -0.00696 -0.00000 -0.00000 -0.00000 -0.00000 -0.00696 D166 -3.13268 -0.00000 -0.00000 -0.00000 -0.00001 -3.13269 D167 3.12436 -0.00000 0.00001 -0.00001 -0.00000 3.12435 D168 -0.00136 -0.00000 0.00001 -0.00001 -0.00000 -0.00137 D169 0.04350 -0.00000 -0.00000 -0.00001 -0.00001 0.04349 D170 -3.09175 -0.00000 -0.00002 -0.00002 -0.00004 -3.09180 D171 -3.11388 -0.00000 -0.00000 -0.00001 -0.00001 -3.11389 D172 0.03405 -0.00000 -0.00002 -0.00002 -0.00004 0.03401 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004771 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-2.144947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225842 -0.138577 0.015322 2 8 0 -0.042663 -0.361214 -1.083197 3 6 0 -0.520862 -1.689695 -0.720865 4 6 0 0.435599 -1.917594 0.464466 5 6 0 1.252856 -3.200984 0.509194 6 1 0 0.603315 -4.080208 0.583303 7 1 0 1.887646 -3.331896 -0.367390 8 1 0 1.905449 -3.217014 1.384828 9 1 0 -0.114537 -1.817145 1.400137 10 6 0 -0.351274 -2.611143 -1.930688 11 1 0 -0.952127 -2.238984 -2.762782 12 1 0 0.690503 -2.652174 -2.247577 13 1 0 -0.682341 -3.625168 -1.700507 14 6 0 -1.990871 -1.623782 -0.321813 15 6 0 -2.602634 -2.732167 0.271397 16 6 0 -3.945277 -2.698271 0.624272 17 6 0 -4.711675 -1.557978 0.393269 18 6 0 -4.095332 -0.466645 -0.196032 19 6 0 -2.754649 -0.481106 -0.556310 20 1 0 -2.298421 0.385095 -1.011412 21 35 0 -5.128565 1.126295 -0.527427 22 1 0 -5.756880 -1.526903 0.668722 23 1 0 -4.405654 -3.562935 1.087017 24 1 0 -2.026516 -3.628762 0.466670 25 6 0 2.905637 -0.737553 -0.496780 26 6 0 3.111199 -0.952298 -1.863059 27 6 0 4.325985 -1.440663 -2.331765 28 6 0 5.361571 -1.710185 -1.441448 29 6 0 5.170194 -1.488170 -0.082112 30 6 0 3.948795 -1.011268 0.388669 31 1 0 3.830618 -0.840608 1.450200 32 1 0 5.972907 -1.683766 0.619234 33 1 0 6.310901 -2.084596 -1.805299 34 1 0 4.464986 -1.602512 -3.394230 35 1 0 2.322272 -0.726001 -2.570747 36 6 0 1.477692 1.615035 -0.744364 37 6 0 0.549157 2.273611 -1.556545 38 6 0 0.796810 3.555354 -2.049740 39 6 0 1.982430 4.210389 -1.740804 40 6 0 2.919275 3.572032 -0.931404 41 6 0 2.664375 2.295463 -0.443868 42 1 0 3.411858 1.826037 0.185163 43 1 0 3.849807 4.068322 -0.680059 44 1 0 2.176992 5.204999 -2.124908 45 1 0 0.056634 4.038101 -2.678057 46 1 0 -0.379175 1.785979 -1.813802 47 6 0 1.203263 0.479767 1.785115 48 6 0 0.666263 1.728640 2.108898 49 6 0 0.561370 2.142425 3.434839 50 6 0 1.017477 1.324943 4.461764 51 6 0 1.551643 0.075837 4.155861 52 6 0 1.618823 -0.349800 2.834695 53 1 0 1.995366 -1.343207 2.632095 54 1 0 1.903412 -0.575137 4.947541 55 1 0 0.949693 1.651721 5.492572 56 1 0 0.127677 3.109600 3.660005 57 1 0 0.322018 2.390037 1.325911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670743 0.0814327 0.0761549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6586972051 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000065 -0.000160 -0.000007 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47976003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1868 378. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2767 636. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -4073.67526511 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000035667 -0.000004936 -0.000013834 2 8 -0.000016000 0.000003701 -0.000004453 3 6 0.000026218 0.000000527 0.000001885 4 6 -0.000013155 -0.000002596 0.000008240 5 6 0.000002358 -0.000002898 -0.000003707 6 1 0.000001551 -0.000001293 -0.000000350 7 1 0.000000203 0.000001386 -0.000000936 8 1 -0.000000220 0.000000715 0.000001520 9 1 -0.000003258 0.000001993 0.000000364 10 6 -0.000008619 0.000006160 -0.000002258 11 1 0.000002843 -0.000001783 -0.000001830 12 1 0.000000048 -0.000002206 -0.000001993 13 1 0.000003429 0.000000811 -0.000000619 14 6 0.000008478 -0.000002280 -0.000002636 15 6 -0.000005750 0.000006956 0.000004087 16 6 0.000004185 -0.000012438 -0.000008562 17 6 -0.000026142 0.000014921 0.000011804 18 6 0.000032922 -0.000019804 -0.000013461 19 6 -0.000016227 0.000007997 0.000008973 20 1 0.000004265 0.000000752 0.000000828 21 35 -0.000005889 0.000003348 0.000003775 22 1 0.000001063 -0.000004144 -0.000002727 23 1 0.000002235 -0.000000670 -0.000000600 24 1 0.000001901 -0.000000606 -0.000001369 25 6 -0.000007807 0.000000111 0.000011291 26 6 0.000004274 0.000006245 -0.000005258 27 6 0.000004912 -0.000000449 -0.000008903 28 6 -0.000000974 0.000004049 0.000002668 29 6 -0.000003430 -0.000002177 0.000002185 30 6 0.000001314 -0.000000180 0.000001367 31 1 -0.000000009 0.000001682 -0.000000288 32 1 0.000000632 0.000001162 -0.000001319 33 1 0.000000324 0.000000508 -0.000001048 34 1 -0.000000287 0.000000498 0.000000495 35 1 0.000000648 -0.000000308 -0.000000057 36 6 -0.000020984 -0.000009659 -0.000008371 37 6 0.000000497 0.000005575 -0.000000444 38 6 0.000005178 -0.000001457 -0.000000892 39 6 0.000004229 -0.000003182 -0.000004542 40 6 -0.000003804 0.000002166 0.000008729 41 6 0.000002312 0.000005366 0.000009093 42 1 -0.000000497 -0.000002857 -0.000000567 43 1 0.000000363 -0.000000624 0.000000345 44 1 -0.000000142 0.000000539 0.000000567 45 1 0.000000799 -0.000000779 0.000000686 46 1 -0.000001905 -0.000004185 0.000001131 47 6 -0.000016949 0.000006609 0.000009224 48 6 0.000004647 0.000001680 -0.000005330 49 6 0.000003565 -0.000004630 -0.000000756 50 6 0.000000052 -0.000005657 0.000002674 51 6 -0.000006035 0.000005958 -0.000001212 52 6 -0.000001996 -0.000001666 0.000004117 53 1 0.000000316 0.000000607 -0.000000195 54 1 0.000000137 0.000000706 -0.000000235 55 1 -0.000001299 0.000001503 0.000001251 56 1 -0.000001066 0.000000047 0.000001167 57 1 0.000000884 -0.000000815 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035667 RMS 0.000007101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016578 RMS 0.000002955 Search for a local minimum. Step number 12 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= 6.19D-08 DEPred=-2.14D-08 R=-2.89D+00 Trust test=-2.89D+00 RLast= 3.26D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00274 0.00364 0.00430 0.00445 Eigenvalues --- 0.00467 0.00685 0.00756 0.01343 0.01436 Eigenvalues --- 0.01461 0.01532 0.02033 0.02083 0.02126 Eigenvalues --- 0.02151 0.02155 0.02167 0.02170 0.02171 Eigenvalues --- 0.02181 0.02182 0.02183 0.02193 0.02194 Eigenvalues --- 0.02201 0.02203 0.02208 0.02208 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02216 0.02217 Eigenvalues --- 0.02218 0.02223 0.02225 0.02232 0.02239 Eigenvalues --- 0.02241 0.02252 0.02266 0.02317 0.02401 Eigenvalues --- 0.02727 0.03713 0.04307 0.04986 0.05334 Eigenvalues --- 0.05508 0.05599 0.05678 0.05806 0.06022 Eigenvalues --- 0.09041 0.09607 0.10116 0.12940 0.14469 Eigenvalues --- 0.14954 0.15318 0.15637 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16030 0.16046 0.16073 0.16116 Eigenvalues --- 0.16199 0.16247 0.17250 0.18275 0.18379 Eigenvalues --- 0.21156 0.21935 0.21996 0.22002 0.22010 Eigenvalues --- 0.22020 0.22048 0.22085 0.22368 0.22666 Eigenvalues --- 0.23479 0.23522 0.23636 0.23669 0.24994 Eigenvalues --- 0.25047 0.25376 0.26763 0.28218 0.29464 Eigenvalues --- 0.29862 0.30102 0.31013 0.31917 0.34124 Eigenvalues --- 0.34406 0.34604 0.34644 0.34746 0.34817 Eigenvalues --- 0.34863 0.35003 0.35496 0.35510 0.35532 Eigenvalues --- 0.35539 0.35540 0.35542 0.35549 0.35556 Eigenvalues --- 0.35567 0.35570 0.35580 0.35623 0.35741 Eigenvalues --- 0.35809 0.35887 0.35972 0.36070 0.36178 Eigenvalues --- 0.36526 0.42305 0.42342 0.42397 0.42400 Eigenvalues --- 0.42664 0.42752 0.42809 0.42921 0.46048 Eigenvalues --- 0.46163 0.46314 0.46413 0.46611 0.46743 Eigenvalues --- 0.46868 0.47005 0.47128 0.47136 0.47200 Eigenvalues --- 0.47340 0.47366 0.47519 0.47883 0.51011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.10968165D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57127 -0.57127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053219 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19884 -0.00000 -0.00000 -0.00001 -0.00001 3.19883 R2 3.77525 -0.00000 0.00010 -0.00006 0.00004 3.77529 R3 3.50631 -0.00001 -0.00005 -0.00002 -0.00007 3.50624 R4 3.64267 0.00001 -0.00006 0.00010 0.00004 3.64271 R5 3.54294 -0.00001 0.00004 -0.00002 0.00001 3.54295 R6 2.75461 0.00001 -0.00001 0.00004 0.00003 2.75464 R7 2.91028 -0.00001 -0.00001 -0.00002 -0.00003 2.91025 R8 2.89165 -0.00001 0.00000 -0.00002 -0.00001 2.89164 R9 2.88114 -0.00000 0.00000 -0.00000 -0.00000 2.88114 R10 2.87648 0.00001 -0.00000 0.00001 0.00001 2.87649 R11 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R12 2.07046 0.00000 0.00000 -0.00000 0.00000 2.07047 R13 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 R14 2.06393 -0.00000 -0.00001 -0.00000 -0.00001 2.06392 R15 2.06310 -0.00000 -0.00000 -0.00000 -0.00001 2.06309 R16 2.05920 0.00000 -0.00000 0.00001 0.00001 2.05920 R17 2.06217 0.00000 0.00000 0.00000 0.00001 2.06218 R18 2.64201 -0.00000 -0.00001 -0.00000 -0.00001 2.64200 R19 2.63483 0.00000 0.00000 0.00001 0.00001 2.63485 R20 2.62418 -0.00001 -0.00000 -0.00001 -0.00001 2.62417 R21 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 R22 2.63276 0.00001 0.00001 0.00002 0.00002 2.63278 R23 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R24 2.61723 -0.00002 -0.00001 -0.00002 -0.00004 2.61719 R25 2.04343 -0.00000 -0.00001 -0.00001 -0.00001 2.04342 R26 2.62355 -0.00001 -0.00002 -0.00001 -0.00003 2.62352 R27 3.64225 0.00001 0.00002 0.00004 0.00007 3.64231 R28 2.04017 -0.00000 -0.00001 -0.00001 -0.00001 2.04016 R29 2.64230 -0.00001 -0.00001 -0.00001 -0.00002 2.64228 R30 2.63691 -0.00000 -0.00001 0.00000 -0.00000 2.63690 R31 2.62794 0.00000 0.00000 0.00000 0.00000 2.62794 R32 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04792 R33 2.63055 -0.00001 -0.00000 -0.00001 -0.00001 2.63054 R34 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 R35 2.62781 -0.00000 -0.00000 -0.00000 -0.00001 2.62781 R36 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R37 2.63268 -0.00000 0.00000 -0.00000 -0.00000 2.63268 R38 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R39 2.04400 0.00000 0.00000 -0.00000 0.00000 2.04400 R40 2.64260 -0.00000 -0.00001 0.00000 -0.00000 2.64260 R41 2.64663 -0.00001 -0.00001 -0.00001 -0.00002 2.64661 R42 2.63713 -0.00001 -0.00001 -0.00000 -0.00002 2.63711 R43 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R44 2.62543 -0.00000 0.00000 0.00000 0.00000 2.62543 R45 2.04901 -0.00000 -0.00000 0.00000 -0.00000 2.04901 R46 2.63229 -0.00001 -0.00001 -0.00001 -0.00002 2.63228 R47 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R48 2.62685 -0.00000 -0.00000 0.00000 0.00000 2.62685 R49 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R50 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R51 2.64081 -0.00001 -0.00001 -0.00001 -0.00001 2.64080 R52 2.64730 -0.00000 -0.00000 0.00000 -0.00000 2.64729 R53 2.63232 -0.00000 0.00000 -0.00001 -0.00000 2.63231 R54 2.04320 -0.00000 -0.00000 -0.00000 -0.00001 2.04319 R55 2.62589 -0.00000 -0.00000 -0.00000 -0.00001 2.62589 R56 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R57 2.63152 -0.00001 -0.00001 -0.00001 -0.00001 2.63151 R58 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R59 2.62608 0.00000 0.00000 0.00000 0.00000 2.62608 R60 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R61 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 A1 1.29985 0.00000 -0.00002 0.00001 -0.00001 1.29983 A2 2.04526 0.00000 -0.00021 0.00008 -0.00012 2.04513 A3 1.53259 -0.00000 -0.00001 -0.00001 -0.00002 1.53257 A4 2.27437 0.00000 0.00026 -0.00010 0.00016 2.27453 A5 1.70388 -0.00000 0.00002 -0.00000 0.00001 1.70390 A6 2.82531 -0.00000 -0.00007 0.00001 -0.00006 2.82525 A7 1.64758 0.00000 -0.00000 0.00002 0.00002 1.64760 A8 1.63747 0.00000 0.00010 -0.00004 0.00006 1.63753 A9 1.95833 -0.00000 -0.00006 0.00003 -0.00003 1.95829 A10 1.64442 -0.00000 -0.00003 0.00001 -0.00003 1.64440 A11 1.77664 -0.00000 0.00002 -0.00001 0.00001 1.77665 A12 1.69354 -0.00000 0.00002 -0.00002 -0.00001 1.69354 A13 1.89222 0.00000 0.00002 -0.00002 -0.00000 1.89222 A14 1.91980 -0.00000 -0.00001 0.00001 0.00000 1.91980 A15 2.03822 -0.00000 -0.00001 -0.00001 -0.00002 2.03819 A16 1.98641 0.00000 0.00001 0.00002 0.00004 1.98645 A17 1.91753 -0.00000 -0.00002 0.00001 -0.00001 1.91752 A18 1.51161 0.00000 -0.00002 0.00002 0.00001 1.51162 A19 2.14723 -0.00000 0.00003 -0.00001 0.00001 2.14724 A20 1.88657 -0.00000 -0.00005 -0.00000 -0.00005 1.88652 A21 2.07240 -0.00000 -0.00001 0.00000 -0.00000 2.07239 A22 1.91090 -0.00000 -0.00001 -0.00001 -0.00002 1.91088 A23 1.90016 0.00000 0.00004 0.00000 0.00004 1.90020 A24 1.93937 0.00000 0.00001 0.00001 0.00002 1.93938 A25 1.97169 -0.00000 -0.00001 -0.00001 -0.00001 1.97168 A26 1.93557 -0.00000 0.00001 -0.00001 0.00000 1.93558 A27 1.87887 -0.00000 -0.00002 0.00000 -0.00001 1.87885 A28 1.86317 -0.00000 -0.00001 0.00001 -0.00000 1.86316 A29 1.87022 0.00000 0.00001 0.00000 0.00001 1.87023 A30 1.91381 0.00000 0.00001 0.00001 0.00002 1.91384 A31 1.93751 -0.00000 0.00000 0.00000 0.00000 1.93752 A32 1.93817 -0.00000 -0.00002 -0.00001 -0.00003 1.93814 A33 1.89374 -0.00000 0.00000 -0.00000 0.00000 1.89374 A34 1.88658 -0.00000 0.00000 -0.00000 0.00000 1.88658 A35 1.89273 0.00000 0.00000 -0.00000 0.00000 1.89273 A36 2.09286 0.00000 0.00000 0.00000 0.00000 2.09287 A37 2.11715 -0.00000 -0.00000 0.00000 0.00000 2.11715 A38 2.07302 -0.00000 -0.00000 -0.00000 -0.00001 2.07302 A39 2.10777 0.00000 0.00000 0.00001 0.00001 2.10779 A40 2.09421 -0.00000 0.00001 -0.00001 0.00000 2.09421 A41 2.08118 -0.00000 -0.00001 -0.00001 -0.00001 2.08117 A42 2.10565 -0.00000 0.00000 -0.00000 0.00000 2.10565 A43 2.09430 -0.00000 -0.00001 -0.00000 -0.00001 2.09430 A44 2.08322 0.00000 0.00000 0.00000 0.00001 2.08323 A45 2.06086 -0.00001 -0.00002 -0.00002 -0.00004 2.06082 A46 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A47 2.11285 0.00001 0.00002 0.00002 0.00004 2.11289 A48 2.13171 0.00001 0.00003 0.00004 0.00006 2.13177 A49 2.07812 -0.00001 -0.00001 -0.00002 -0.00003 2.07809 A50 2.07336 -0.00001 -0.00001 -0.00002 -0.00004 2.07332 A51 2.08735 -0.00001 -0.00001 -0.00002 -0.00003 2.08732 A52 2.09087 0.00000 0.00001 0.00001 0.00002 2.09089 A53 2.10496 0.00000 0.00000 0.00001 0.00001 2.10497 A54 2.04021 0.00001 0.00001 0.00002 0.00003 2.04024 A55 2.17121 -0.00001 -0.00001 -0.00002 -0.00003 2.17118 A56 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A57 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A58 2.09324 0.00000 0.00000 0.00000 0.00001 2.09325 A59 2.08192 0.00000 -0.00000 -0.00000 -0.00001 2.08192 A60 2.09704 0.00000 0.00000 0.00000 0.00001 2.09705 A61 2.08857 -0.00000 -0.00001 -0.00001 -0.00001 2.08855 A62 2.09754 0.00000 0.00000 0.00001 0.00001 2.09755 A63 2.08508 -0.00000 -0.00001 -0.00000 -0.00001 2.08508 A64 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09909 A66 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A67 2.09655 0.00000 0.00000 0.00000 0.00001 2.09655 A68 2.08572 -0.00000 -0.00000 -0.00000 -0.00000 2.08571 A69 2.10380 0.00000 0.00000 0.00000 0.00000 2.10381 A70 2.10613 -0.00000 0.00000 -0.00000 0.00000 2.10613 A71 2.07309 0.00000 -0.00001 -0.00000 -0.00001 2.07309 A72 2.17800 -0.00001 -0.00004 -0.00001 -0.00005 2.17795 A73 2.05796 0.00001 0.00004 0.00001 0.00005 2.05802 A74 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A75 2.11762 -0.00000 0.00000 0.00000 0.00000 2.11763 A76 2.09046 0.00000 0.00001 0.00001 0.00002 2.09048 A77 2.07509 -0.00000 -0.00001 -0.00001 -0.00002 2.07507 A78 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A79 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A80 2.09612 0.00000 0.00000 -0.00000 0.00000 2.09612 A81 2.07956 -0.00000 -0.00000 -0.00000 -0.00000 2.07955 A82 2.10257 0.00000 0.00000 0.00000 0.00000 2.10258 A83 2.10105 0.00000 -0.00000 0.00000 0.00000 2.10106 A84 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A85 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A86 2.09033 -0.00000 -0.00000 -0.00000 -0.00001 2.09032 A87 2.12502 -0.00000 -0.00000 0.00000 -0.00000 2.12502 A88 2.09260 0.00000 0.00000 0.00000 0.00001 2.09261 A89 2.06556 -0.00000 0.00000 -0.00001 -0.00001 2.06556 A90 2.11541 0.00001 0.00005 0.00004 0.00009 2.11550 A91 2.10408 -0.00001 -0.00004 -0.00003 -0.00007 2.10401 A92 2.05964 -0.00000 -0.00001 -0.00000 -0.00001 2.05963 A93 2.11175 -0.00000 0.00000 -0.00000 0.00000 2.11175 A94 2.09582 -0.00000 0.00001 -0.00000 0.00001 2.09583 A95 2.07561 0.00000 -0.00001 0.00000 -0.00001 2.07560 A96 2.09901 0.00000 0.00000 0.00001 0.00001 2.09902 A97 2.08641 -0.00000 -0.00000 -0.00000 -0.00001 2.08640 A98 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A99 2.08434 -0.00000 -0.00001 0.00000 -0.00001 2.08434 A100 2.10033 -0.00000 0.00001 -0.00000 0.00000 2.10033 A101 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A102 2.09685 -0.00000 0.00000 -0.00001 -0.00000 2.09685 A103 2.09773 0.00000 0.00000 0.00001 0.00001 2.09774 A104 2.08849 0.00000 -0.00000 0.00000 -0.00000 2.08849 A105 2.11365 0.00000 0.00000 0.00001 0.00001 2.11366 A106 2.10233 -0.00000 0.00000 0.00000 0.00000 2.10233 A107 2.06719 -0.00000 -0.00001 -0.00001 -0.00001 2.06718 D1 -0.03740 -0.00000 0.00001 -0.00008 -0.00007 -0.03748 D2 1.54555 -0.00000 0.00007 -0.00010 -0.00003 1.54552 D3 -3.11150 -0.00000 0.00018 -0.00015 0.00002 -3.11147 D4 -1.47655 -0.00000 0.00013 -0.00016 -0.00003 -1.47658 D5 0.03471 0.00000 -0.00001 0.00007 0.00007 0.03478 D6 2.17119 -0.00000 -0.00002 0.00009 0.00007 2.17126 D7 -1.87471 0.00000 0.00001 0.00008 0.00009 -1.87462 D8 -1.99302 0.00000 0.00022 -0.00001 0.00020 -1.99281 D9 0.14346 -0.00000 0.00020 0.00000 0.00021 0.14366 D10 2.38074 0.00000 0.00023 -0.00001 0.00022 2.38097 D11 0.25314 0.00000 0.00052 -0.00016 0.00035 0.25349 D12 2.38961 -0.00000 0.00050 -0.00015 0.00036 2.38997 D13 -1.65629 0.00000 0.00053 -0.00016 0.00037 -1.65591 D14 2.31580 0.00000 0.00027 -0.00004 0.00023 2.31603 D15 -1.83091 -0.00000 0.00026 -0.00003 0.00024 -1.83067 D16 0.40638 0.00000 0.00029 -0.00004 0.00025 0.40663 D17 0.32883 -0.00000 0.00009 -0.00016 -0.00006 0.32877 D18 -2.78618 -0.00000 0.00006 -0.00011 -0.00005 -2.78622 D19 1.66261 -0.00000 0.00008 -0.00015 -0.00007 1.66254 D20 -1.45240 -0.00000 0.00005 -0.00010 -0.00006 -1.45246 D21 -1.23322 -0.00000 0.00007 -0.00013 -0.00006 -1.23327 D22 1.93495 -0.00000 0.00004 -0.00008 -0.00004 1.93491 D23 -2.91110 0.00000 0.00007 -0.00012 -0.00005 -2.91115 D24 0.25707 0.00000 0.00004 -0.00007 -0.00003 0.25704 D25 0.27074 0.00000 0.00065 0.00001 0.00065 0.27140 D26 -2.89343 -0.00000 0.00051 -0.00005 0.00045 -2.89298 D27 0.06025 0.00000 0.00015 0.00023 0.00038 0.06063 D28 -3.10392 -0.00000 0.00000 0.00018 0.00018 -3.10374 D29 2.31465 0.00000 0.00044 0.00009 0.00053 2.31518 D30 -0.84952 -0.00000 0.00029 0.00003 0.00033 -0.84920 D31 -2.00286 0.00000 0.00038 0.00011 0.00050 -2.00236 D32 1.11616 -0.00000 0.00024 0.00005 0.00030 1.11645 D33 -0.99482 0.00000 -0.00025 -0.00001 -0.00026 -0.99507 D34 2.04824 0.00000 -0.00016 0.00003 -0.00014 2.04810 D35 -2.27477 -0.00000 -0.00017 -0.00006 -0.00023 -2.27500 D36 0.76828 -0.00000 -0.00009 -0.00002 -0.00011 0.76817 D37 2.26156 -0.00000 -0.00018 -0.00007 -0.00025 2.26131 D38 -0.97857 -0.00000 -0.00010 -0.00003 -0.00013 -0.97870 D39 0.58833 -0.00000 -0.00027 -0.00003 -0.00030 0.58803 D40 -2.65180 -0.00000 -0.00019 0.00001 -0.00018 -2.65198 D41 0.04711 0.00000 -0.00001 0.00010 0.00009 0.04721 D42 -2.07005 0.00000 -0.00001 0.00013 0.00012 -2.06993 D43 2.11606 0.00000 0.00001 0.00012 0.00013 2.11619 D44 -0.03914 -0.00000 0.00001 -0.00008 -0.00008 -0.03922 D45 -2.24125 0.00000 -0.00001 -0.00008 -0.00010 -2.24135 D46 1.84584 -0.00000 -0.00006 -0.00008 -0.00013 1.84570 D47 1.96381 -0.00000 0.00004 -0.00013 -0.00009 1.96372 D48 -0.23830 -0.00000 0.00002 -0.00013 -0.00011 -0.23841 D49 -2.43440 -0.00000 -0.00002 -0.00012 -0.00015 -2.43455 D50 -2.05560 -0.00000 0.00000 -0.00009 -0.00009 -2.05569 D51 2.02547 0.00000 -0.00002 -0.00009 -0.00011 2.02536 D52 -0.17063 -0.00000 -0.00006 -0.00009 -0.00015 -0.17077 D53 -1.07404 -0.00000 0.00003 -0.00006 -0.00003 -1.07407 D54 1.01823 -0.00000 0.00004 -0.00005 -0.00000 1.01823 D55 3.12536 -0.00000 0.00003 -0.00006 -0.00002 3.12533 D56 -2.96278 0.00000 0.00000 -0.00001 -0.00001 -2.96279 D57 -0.87051 0.00000 0.00001 0.00000 0.00002 -0.87049 D58 1.23662 0.00000 0.00000 -0.00001 -0.00000 1.23661 D59 1.02445 -0.00000 0.00002 -0.00005 -0.00003 1.02442 D60 3.11672 -0.00000 0.00003 -0.00004 -0.00001 3.11671 D61 -1.05934 -0.00000 0.00002 -0.00005 -0.00003 -1.05937 D62 -2.95907 0.00000 0.00020 0.00014 0.00033 -2.95874 D63 0.20148 0.00000 0.00024 0.00015 0.00039 0.20188 D64 -1.08042 0.00000 0.00022 0.00013 0.00034 -1.08007 D65 2.08013 0.00000 0.00026 0.00014 0.00041 2.08054 D66 1.24243 0.00000 0.00019 0.00015 0.00034 1.24277 D67 -1.88020 0.00000 0.00023 0.00016 0.00040 -1.87980 D68 -2.95101 -0.00000 0.00014 0.00003 0.00017 -2.95084 D69 -0.83717 -0.00000 0.00012 0.00003 0.00015 -0.83701 D70 1.26276 -0.00000 0.00014 0.00003 0.00016 1.26292 D71 -1.10055 0.00000 0.00013 0.00006 0.00018 -1.10036 D72 1.01329 0.00000 0.00011 0.00006 0.00017 1.01346 D73 3.11322 0.00000 0.00013 0.00005 0.00018 3.11340 D74 1.10070 0.00000 0.00015 0.00005 0.00019 1.10089 D75 -3.06865 0.00000 0.00013 0.00005 0.00018 -3.06847 D76 -0.96872 0.00000 0.00015 0.00004 0.00019 -0.96853 D77 -3.12531 0.00000 0.00003 0.00002 0.00005 -3.12526 D78 0.02331 0.00000 0.00003 0.00002 0.00005 0.02336 D79 -0.00220 -0.00000 -0.00001 0.00000 -0.00001 -0.00221 D80 -3.13676 -0.00000 -0.00002 0.00000 -0.00001 -3.13678 D81 3.12534 -0.00000 -0.00003 -0.00002 -0.00005 3.12530 D82 -0.02124 -0.00000 -0.00002 -0.00002 -0.00004 -0.02128 D83 0.00250 0.00000 0.00002 -0.00000 0.00001 0.00251 D84 3.13910 -0.00000 0.00002 -0.00000 0.00002 3.13912 D85 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D86 -3.13719 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D87 3.13545 -0.00000 0.00000 0.00000 0.00000 3.13546 D88 -0.00257 0.00000 0.00001 -0.00000 0.00001 -0.00257 D89 0.00022 0.00000 0.00001 -0.00000 0.00001 0.00023 D90 -3.13910 0.00000 0.00001 0.00000 0.00001 -3.13909 D91 3.13827 0.00000 0.00001 -0.00000 0.00000 3.13828 D92 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D93 0.00011 0.00000 -0.00001 0.00000 -0.00000 0.00010 D94 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D95 3.13943 -0.00000 -0.00000 -0.00000 -0.00001 3.13942 D96 -0.00146 -0.00000 -0.00000 -0.00000 -0.00001 -0.00147 D97 -0.00150 -0.00000 -0.00001 0.00000 -0.00001 -0.00150 D98 -3.13806 0.00000 -0.00001 0.00000 -0.00001 -3.13807 D99 3.13940 -0.00000 -0.00001 0.00000 -0.00001 3.13939 D100 0.00284 -0.00000 -0.00001 0.00000 -0.00001 0.00282 D101 -3.10631 0.00000 -0.00001 0.00001 0.00000 -3.10631 D102 0.04826 0.00000 -0.00000 0.00000 0.00000 0.04826 D103 0.01028 -0.00000 0.00002 -0.00003 -0.00001 0.01026 D104 -3.11833 -0.00000 0.00003 -0.00004 -0.00001 -3.11835 D105 3.11529 0.00000 0.00000 0.00000 0.00001 3.11530 D106 -0.04558 0.00000 0.00001 -0.00002 -0.00001 -0.04559 D107 0.00072 0.00000 -0.00003 0.00005 0.00002 0.00074 D108 3.12303 0.00000 -0.00003 0.00003 0.00001 3.12304 D109 -0.01119 -0.00000 0.00000 -0.00001 -0.00000 -0.01119 D110 3.13920 0.00000 0.00002 0.00000 0.00002 3.13922 D111 3.11750 -0.00000 -0.00001 0.00000 -0.00000 3.11750 D112 -0.01529 0.00000 0.00001 0.00001 0.00002 -0.01527 D113 0.00095 0.00000 -0.00001 0.00003 0.00001 0.00096 D114 -3.13463 0.00000 -0.00000 0.00001 0.00001 -3.13462 D115 3.13370 -0.00000 -0.00003 0.00002 -0.00001 3.13369 D116 -0.00188 -0.00000 -0.00001 0.00000 -0.00001 -0.00189 D117 0.01001 -0.00000 0.00000 -0.00001 -0.00001 0.01000 D118 -3.12956 -0.00000 0.00000 -0.00002 -0.00002 -3.12957 D119 -3.13760 0.00000 -0.00001 0.00001 -0.00000 -3.13760 D120 0.00602 -0.00000 -0.00001 -0.00001 -0.00001 0.00601 D121 -0.01088 -0.00000 0.00002 -0.00003 -0.00001 -0.01090 D122 -3.13355 -0.00000 0.00002 -0.00001 0.00000 -3.13355 D123 3.12869 -0.00000 0.00002 -0.00002 -0.00000 3.12869 D124 0.00602 0.00000 0.00002 -0.00000 0.00002 0.00604 D125 3.12165 -0.00000 -0.00013 -0.00009 -0.00022 3.12142 D126 -0.02292 -0.00000 -0.00016 -0.00010 -0.00026 -0.02319 D127 0.00251 -0.00000 0.00001 -0.00003 -0.00003 0.00248 D128 3.14112 -0.00000 -0.00002 -0.00004 -0.00007 3.14106 D129 -3.12373 0.00000 0.00012 0.00009 0.00020 -3.12353 D130 0.01685 0.00000 0.00014 0.00009 0.00022 0.01708 D131 -0.00301 0.00000 -0.00001 0.00003 0.00002 -0.00299 D132 3.13758 0.00000 0.00000 0.00003 0.00004 3.13762 D133 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00032 D134 3.14034 0.00000 -0.00000 0.00001 0.00001 3.14034 D135 -3.13897 0.00000 0.00003 0.00002 0.00005 -3.13892 D136 0.00169 0.00000 0.00003 0.00002 0.00004 0.00174 D137 -0.00146 0.00000 0.00001 0.00001 0.00002 -0.00144 D138 3.13928 0.00000 0.00000 0.00001 0.00001 3.13930 D139 3.14107 0.00000 0.00001 0.00001 0.00002 3.14109 D140 -0.00137 0.00000 0.00000 0.00001 0.00002 -0.00136 D141 0.00098 -0.00000 -0.00002 -0.00001 -0.00003 0.00095 D142 -3.14145 -0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D143 -3.13977 -0.00000 -0.00001 -0.00001 -0.00002 -3.13979 D144 0.00099 -0.00000 -0.00000 -0.00001 -0.00002 0.00097 D145 0.00131 0.00000 0.00002 -0.00001 0.00001 0.00132 D146 -3.13929 -0.00000 0.00000 -0.00001 -0.00001 -3.13930 D147 -3.13945 -0.00000 0.00001 -0.00001 0.00000 -3.13945 D148 0.00313 -0.00000 -0.00001 -0.00001 -0.00002 0.00312 D149 3.05797 0.00000 0.00007 0.00003 0.00011 3.05808 D150 -0.08103 0.00000 0.00007 0.00004 0.00011 -0.08093 D151 0.01248 0.00000 -0.00001 -0.00000 -0.00001 0.01247 D152 -3.12652 0.00000 -0.00001 -0.00000 -0.00001 -3.12653 D153 -3.09184 -0.00000 -0.00007 -0.00004 -0.00011 -3.09195 D154 0.04332 -0.00000 -0.00005 -0.00005 -0.00010 0.04322 D155 -0.04570 -0.00000 0.00001 -0.00000 0.00001 -0.04569 D156 3.08946 0.00000 0.00003 -0.00000 0.00002 3.08948 D157 0.02307 -0.00000 -0.00000 0.00000 0.00000 0.02308 D158 -3.12583 -0.00000 -0.00000 0.00000 0.00000 -3.12583 D159 -3.12108 -0.00000 0.00000 0.00000 0.00000 -3.12108 D160 0.01320 0.00000 -0.00000 0.00000 0.00000 0.01320 D161 -0.02589 0.00000 0.00000 0.00000 0.00001 -0.02588 D162 3.12599 0.00000 0.00000 0.00001 0.00001 3.12600 D163 3.12307 -0.00000 0.00001 -0.00000 0.00001 3.12307 D164 -0.00824 0.00000 0.00001 0.00001 0.00001 -0.00823 D165 -0.00696 -0.00000 -0.00000 -0.00001 -0.00001 -0.00697 D166 -3.13269 0.00000 -0.00000 0.00001 0.00000 -3.13268 D167 3.12435 -0.00000 -0.00000 -0.00001 -0.00001 3.12434 D168 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D169 0.04349 0.00000 -0.00001 0.00000 -0.00000 0.04349 D170 -3.09180 -0.00000 -0.00002 0.00001 -0.00002 -3.09181 D171 -3.11389 -0.00000 -0.00000 -0.00001 -0.00001 -3.11390 D172 0.03401 -0.00000 -0.00002 -0.00000 -0.00002 0.03399 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.054848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225881 -0.138534 0.015292 2 8 0 -0.042914 -0.361021 -1.082914 3 6 0 -0.521104 -1.689516 -0.720560 4 6 0 0.435541 -1.917494 0.464585 5 6 0 1.252668 -3.200975 0.509177 6 1 0 0.603050 -4.080149 0.583230 7 1 0 1.887401 -3.331875 -0.367451 8 1 0 1.905291 -3.217150 1.384780 9 1 0 -0.114421 -1.816929 1.400347 10 6 0 -0.351714 -2.610916 -1.930438 11 1 0 -0.952686 -2.238744 -2.762436 12 1 0 0.690018 -2.651963 -2.247484 13 1 0 -0.682764 -3.624939 -1.700210 14 6 0 -1.991058 -1.623583 -0.321308 15 6 0 -2.602666 -2.731829 0.272305 16 6 0 -3.945268 -2.697950 0.625320 17 6 0 -4.711804 -1.557788 0.394056 18 6 0 -4.095591 -0.466624 -0.195646 19 6 0 -2.754965 -0.481042 -0.556082 20 1 0 -2.298886 0.385057 -1.011509 21 35 0 -5.129007 1.126159 -0.527425 22 1 0 -5.756972 -1.526724 0.669625 23 1 0 -4.405507 -3.562521 1.088381 24 1 0 -2.026456 -3.628322 0.467788 25 6 0 2.905379 -0.737667 -0.497455 26 6 0 3.110429 -0.952419 -1.863798 27 6 0 4.324999 -1.440909 -2.332940 28 6 0 5.360875 -1.710547 -1.443004 29 6 0 5.170001 -1.488536 -0.083600 30 6 0 3.948817 -1.011518 0.387619 31 1 0 3.831038 -0.840864 1.449196 32 1 0 5.972936 -1.684235 0.617464 33 1 0 6.310039 -2.085047 -1.807198 34 1 0 4.463599 -1.602739 -3.395460 35 1 0 2.321280 -0.726034 -2.571209 36 6 0 1.477567 1.615149 -0.744336 37 6 0 0.548468 2.274055 -1.555601 38 6 0 0.795863 3.555906 -2.048621 39 6 0 1.981796 4.210728 -1.740432 40 6 0 2.919214 3.572030 -0.931980 41 6 0 2.664560 2.295351 -0.444601 42 1 0 3.412506 1.825658 0.183681 43 1 0 3.850007 4.068135 -0.681241 44 1 0 2.176157 5.205434 -2.124391 45 1 0 0.055242 4.038908 -2.676215 46 1 0 -0.380104 1.786593 -1.812312 47 6 0 1.204090 0.479687 1.785144 48 6 0 0.667682 1.728706 2.109312 49 6 0 0.563532 2.142374 3.435345 50 6 0 1.019809 1.324624 4.461976 51 6 0 1.553400 0.075375 4.155695 52 6 0 1.619835 -0.350133 2.834449 53 1 0 1.995958 -1.343642 2.631578 54 1 0 1.905296 -0.575818 4.947141 55 1 0 0.952590 1.651311 5.492851 56 1 0 0.130280 3.109677 3.660810 57 1 0 0.323317 2.390319 1.326563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670657 0.0814269 0.0761508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6211647498 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000102 0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3580 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1887 1867. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -4073.67526506 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0021 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000029248 -0.000002711 -0.000005302 2 8 -0.000013999 0.000005469 0.000003603 3 6 0.000015937 0.000000941 0.000001431 4 6 -0.000015259 0.000000400 0.000002249 5 6 0.000002568 -0.000001300 -0.000001363 6 1 0.000000411 -0.000000018 -0.000001133 7 1 0.000000240 0.000001294 -0.000001281 8 1 0.000000296 -0.000000283 -0.000000538 9 1 0.000000373 0.000000617 -0.000000492 10 6 -0.000002526 0.000002256 -0.000001814 11 1 0.000001414 -0.000000721 -0.000000539 12 1 0.000001229 -0.000000063 -0.000000207 13 1 0.000002353 -0.000000301 0.000000324 14 6 0.000001166 -0.000003179 -0.000002519 15 6 -0.000000753 0.000003619 0.000001580 16 6 0.000002419 -0.000003911 -0.000002315 17 6 -0.000005070 0.000001722 0.000001758 18 6 0.000006377 -0.000001949 -0.000000601 19 6 -0.000003305 -0.000002196 0.000001428 20 1 0.000000277 -0.000000367 -0.000000256 21 35 -0.000001686 0.000000396 0.000001665 22 1 -0.000000104 -0.000001038 -0.000000273 23 1 0.000000773 -0.000000303 -0.000000383 24 1 0.000000464 -0.000000805 -0.000001153 25 6 -0.000002617 0.000002213 0.000003405 26 6 0.000001147 -0.000001619 -0.000002146 27 6 0.000001073 -0.000000033 -0.000004287 28 6 -0.000000373 0.000001580 0.000001675 29 6 -0.000000726 0.000001027 0.000000008 30 6 0.000000378 -0.000001782 -0.000003897 31 1 0.000000010 0.000001378 0.000000624 32 1 0.000000024 0.000000818 -0.000001101 33 1 0.000000373 0.000000275 -0.000000835 34 1 0.000000603 -0.000000268 0.000000102 35 1 0.000000187 0.000000567 -0.000000598 36 6 -0.000011555 -0.000005375 -0.000005139 37 6 0.000000197 0.000003103 0.000003791 38 6 0.000001562 -0.000001663 -0.000000250 39 6 0.000001450 -0.000002358 -0.000002128 40 6 -0.000004069 0.000001051 0.000004454 41 6 0.000004360 0.000002203 0.000003166 42 1 -0.000000942 -0.000000550 0.000000313 43 1 -0.000000053 -0.000000760 0.000000176 44 1 -0.000000402 0.000000225 0.000000947 45 1 0.000000007 -0.000000703 0.000001188 46 1 0.000000358 -0.000001536 -0.000000159 47 6 -0.000009625 -0.000000315 0.000003886 48 6 0.000000355 0.000003477 -0.000002094 49 6 0.000000723 -0.000001542 -0.000000246 50 6 -0.000001373 -0.000001509 0.000001627 51 6 -0.000001422 0.000001612 -0.000000200 52 6 0.000001377 0.000000763 0.000000286 53 1 -0.000000520 0.000000501 0.000000363 54 1 -0.000000638 0.000000624 -0.000000055 55 1 -0.000001567 0.000001357 0.000000951 56 1 -0.000001336 0.000000584 0.000001107 57 1 0.000000188 -0.000000911 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029248 RMS 0.000003728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008828 RMS 0.000001381 Search for a local minimum. Step number 13 out of a maximum of 342 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 4.78D-08 DEPred=-1.05D-08 R=-4.53D+00 Trust test=-4.53D+00 RLast= 2.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00267 0.00364 0.00428 0.00440 Eigenvalues --- 0.00471 0.00668 0.00767 0.01323 0.01439 Eigenvalues --- 0.01470 0.01527 0.02048 0.02079 0.02117 Eigenvalues --- 0.02143 0.02154 0.02161 0.02169 0.02170 Eigenvalues --- 0.02177 0.02182 0.02184 0.02190 0.02197 Eigenvalues --- 0.02201 0.02204 0.02208 0.02208 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02217 0.02217 Eigenvalues --- 0.02220 0.02223 0.02225 0.02230 0.02239 Eigenvalues --- 0.02246 0.02252 0.02266 0.02324 0.02397 Eigenvalues --- 0.02732 0.03714 0.04306 0.05009 0.05324 Eigenvalues --- 0.05405 0.05530 0.05607 0.05679 0.06143 Eigenvalues --- 0.09031 0.09580 0.10254 0.12941 0.13824 Eigenvalues --- 0.15194 0.15398 0.15709 0.15945 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 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 --- 0.16002 0.16016 0.16045 0.16083 0.16103 Eigenvalues --- 0.16188 0.16378 0.16933 0.17835 0.18270 Eigenvalues --- 0.21109 0.21986 0.21995 0.21999 0.22005 Eigenvalues --- 0.22031 0.22052 0.22057 0.22510 0.22683 Eigenvalues --- 0.23431 0.23497 0.23625 0.23780 0.24994 Eigenvalues --- 0.25100 0.25207 0.26650 0.28242 0.29309 Eigenvalues --- 0.29819 0.30192 0.30340 0.32096 0.33819 Eigenvalues --- 0.34129 0.34591 0.34650 0.34673 0.34804 Eigenvalues --- 0.34840 0.34968 0.35497 0.35510 0.35532 Eigenvalues --- 0.35539 0.35540 0.35542 0.35545 0.35552 Eigenvalues --- 0.35566 0.35569 0.35580 0.35600 0.35689 Eigenvalues --- 0.35807 0.35887 0.35981 0.36145 0.36162 Eigenvalues --- 0.36383 0.42270 0.42312 0.42396 0.42411 Eigenvalues --- 0.42646 0.42776 0.42824 0.43116 0.45886 Eigenvalues --- 0.46168 0.46289 0.46428 0.46580 0.46710 Eigenvalues --- 0.46797 0.46940 0.47009 0.47133 0.47198 Eigenvalues --- 0.47337 0.47355 0.47416 0.47731 0.52707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.15467029D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39988 -0.39988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020811 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19883 0.00000 -0.00000 0.00001 0.00001 3.19884 R2 3.77529 -0.00001 0.00002 -0.00007 -0.00006 3.77524 R3 3.50624 -0.00000 -0.00003 0.00001 -0.00002 3.50621 R4 3.64271 0.00001 0.00002 0.00005 0.00007 3.64277 R5 3.54295 -0.00000 0.00000 -0.00002 -0.00001 3.54293 R6 2.75464 0.00001 0.00001 0.00003 0.00004 2.75468 R7 2.91025 -0.00000 -0.00001 -0.00000 -0.00002 2.91023 R8 2.89164 -0.00000 -0.00001 -0.00001 -0.00001 2.89163 R9 2.88114 -0.00001 -0.00000 -0.00002 -0.00002 2.88113 R10 2.87649 0.00000 0.00000 0.00001 0.00002 2.87650 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07047 R13 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R14 2.06392 -0.00000 -0.00000 0.00000 -0.00000 2.06392 R15 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R16 2.05920 -0.00000 0.00000 -0.00000 0.00000 2.05920 R17 2.06218 0.00000 0.00000 0.00000 0.00001 2.06218 R18 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R19 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R20 2.62417 -0.00000 -0.00000 -0.00000 -0.00001 2.62416 R21 2.04748 0.00000 0.00000 0.00000 0.00000 2.04749 R22 2.63278 0.00000 0.00001 0.00001 0.00002 2.63280 R23 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 R24 2.61719 -0.00000 -0.00002 -0.00000 -0.00002 2.61717 R25 2.04342 -0.00000 -0.00001 -0.00000 -0.00001 2.04342 R26 2.62352 0.00000 -0.00001 0.00000 -0.00001 2.62351 R27 3.64231 0.00000 0.00003 0.00001 0.00003 3.64235 R28 2.04016 0.00000 -0.00001 0.00000 -0.00000 2.04016 R29 2.64228 -0.00000 -0.00001 -0.00000 -0.00001 2.64227 R30 2.63690 0.00000 -0.00000 0.00000 0.00000 2.63691 R31 2.62794 -0.00000 0.00000 -0.00000 0.00000 2.62794 R32 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R33 2.63054 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R34 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R35 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62780 R36 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R37 2.63268 -0.00000 -0.00000 -0.00000 -0.00000 2.63268 R38 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R39 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R40 2.64260 0.00000 -0.00000 0.00000 0.00000 2.64260 R41 2.64661 -0.00000 -0.00001 -0.00001 -0.00001 2.64659 R42 2.63711 -0.00000 -0.00001 -0.00000 -0.00001 2.63710 R43 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R44 2.62543 0.00000 0.00000 0.00000 0.00000 2.62544 R45 2.04901 0.00000 -0.00000 0.00000 0.00000 2.04901 R46 2.63228 -0.00000 -0.00001 -0.00000 -0.00001 2.63226 R47 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R48 2.62685 0.00000 0.00000 0.00000 0.00001 2.62686 R49 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R50 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 R51 2.64080 -0.00000 -0.00001 -0.00000 -0.00001 2.64079 R52 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64730 R53 2.63231 -0.00000 -0.00000 -0.00000 -0.00000 2.63231 R54 2.04319 -0.00000 -0.00000 0.00000 -0.00000 2.04319 R55 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62588 R56 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R57 2.63151 -0.00000 -0.00001 -0.00000 -0.00001 2.63150 R58 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 R59 2.62608 -0.00000 0.00000 -0.00000 0.00000 2.62608 R60 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R61 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 A1 1.29983 0.00000 -0.00001 0.00002 0.00001 1.29985 A2 2.04513 0.00000 -0.00005 0.00006 0.00001 2.04515 A3 1.53257 -0.00000 -0.00001 -0.00002 -0.00003 1.53254 A4 2.27453 -0.00000 0.00006 -0.00005 0.00001 2.27454 A5 1.70390 0.00000 0.00001 0.00002 0.00002 1.70392 A6 2.82525 -0.00000 -0.00002 0.00000 -0.00002 2.82523 A7 1.64760 0.00000 0.00001 0.00002 0.00003 1.64763 A8 1.63753 -0.00000 0.00002 -0.00002 0.00001 1.63753 A9 1.95829 -0.00000 -0.00001 -0.00000 -0.00002 1.95828 A10 1.64440 -0.00000 -0.00001 -0.00002 -0.00003 1.64437 A11 1.77665 -0.00000 0.00000 -0.00002 -0.00002 1.77663 A12 1.69354 -0.00000 -0.00000 -0.00001 -0.00001 1.69353 A13 1.89222 0.00000 -0.00000 0.00001 0.00001 1.89223 A14 1.91980 -0.00000 0.00000 -0.00003 -0.00003 1.91978 A15 2.03819 0.00000 -0.00001 0.00001 -0.00000 2.03819 A16 1.98645 0.00000 0.00001 0.00002 0.00003 1.98648 A17 1.91752 -0.00000 -0.00000 -0.00000 -0.00001 1.91751 A18 1.51162 0.00000 0.00000 0.00002 0.00002 1.51164 A19 2.14724 -0.00000 0.00001 -0.00001 -0.00000 2.14724 A20 1.88652 -0.00000 -0.00002 0.00001 -0.00002 1.88650 A21 2.07239 -0.00000 -0.00000 0.00000 -0.00000 2.07239 A22 1.91088 -0.00000 -0.00001 -0.00000 -0.00001 1.91087 A23 1.90020 0.00000 0.00002 -0.00001 0.00001 1.90021 A24 1.93938 0.00000 0.00001 0.00000 0.00001 1.93939 A25 1.97168 -0.00000 -0.00000 -0.00000 -0.00001 1.97168 A26 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0.00000 0.00001 2.08324 A45 2.06082 -0.00000 -0.00002 0.00000 -0.00001 2.06081 A46 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A47 2.11289 -0.00000 0.00002 -0.00000 0.00001 2.11290 A48 2.13177 0.00000 0.00003 0.00000 0.00003 2.13180 A49 2.07809 -0.00000 -0.00001 0.00000 -0.00001 2.07808 A50 2.07332 -0.00000 -0.00001 -0.00000 -0.00002 2.07331 A51 2.08732 -0.00000 -0.00001 -0.00001 -0.00002 2.08730 A52 2.09089 0.00000 0.00001 0.00000 0.00001 2.09090 A53 2.10497 0.00000 0.00000 0.00000 0.00001 2.10498 A54 2.04024 0.00000 0.00001 0.00001 0.00002 2.04026 A55 2.17118 -0.00000 -0.00001 -0.00001 -0.00002 2.17116 A56 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 A57 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A58 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A59 2.08192 0.00000 -0.00000 0.00000 -0.00000 2.08192 A60 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A61 2.08855 -0.00000 -0.00001 -0.00000 -0.00001 2.08854 A62 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A63 2.08508 0.00000 -0.00000 0.00000 -0.00000 2.08508 A64 2.09900 -0.00000 0.00000 -0.00000 0.00000 2.09900 A65 2.09909 -0.00000 0.00000 -0.00000 0.00000 2.09909 A66 2.10092 -0.00000 -0.00000 -0.00000 -0.00000 2.10092 A67 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A68 2.08571 0.00000 -0.00000 0.00000 -0.00000 2.08571 A69 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A70 2.10613 -0.00000 0.00000 -0.00001 -0.00001 2.10613 A71 2.07309 0.00000 -0.00000 0.00001 0.00000 2.07309 A72 2.17795 -0.00000 -0.00002 -0.00001 -0.00003 2.17792 A73 2.05802 0.00000 0.00002 0.00001 0.00003 2.05804 A74 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 A75 2.11763 -0.00000 0.00000 -0.00000 -0.00000 2.11763 A76 2.09048 -0.00000 0.00001 -0.00000 0.00000 2.09048 A77 2.07507 0.00000 -0.00001 0.00001 -0.00000 2.07507 A78 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10122 A79 2.08584 -0.00000 -0.00000 -0.00000 -0.00000 2.08584 A80 2.09612 -0.00000 0.00000 -0.00000 0.00000 2.09612 A81 2.07955 -0.00000 -0.00000 -0.00000 -0.00000 2.07955 A82 2.10258 -0.00000 0.00000 -0.00000 0.00000 2.10258 A83 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A84 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A85 2.09693 0.00000 0.00000 0.00000 0.00000 2.09694 A86 2.09032 -0.00000 -0.00000 -0.00000 -0.00001 2.09031 A87 2.12502 -0.00000 -0.00000 -0.00000 -0.00000 2.12502 A88 2.09261 0.00000 0.00000 0.00000 0.00001 2.09261 A89 2.06556 -0.00000 -0.00000 -0.00000 -0.00001 2.06555 A90 2.11550 0.00001 0.00004 0.00001 0.00004 2.11554 A91 2.10401 -0.00000 -0.00003 -0.00001 -0.00004 2.10398 A92 2.05963 -0.00000 -0.00000 0.00000 -0.00000 2.05963 A93 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A94 2.09583 -0.00000 0.00000 -0.00001 -0.00000 2.09583 A95 2.07560 0.00000 -0.00000 0.00001 0.00000 2.07561 A96 2.09902 0.00000 0.00000 0.00000 0.00000 2.09903 A97 2.08640 -0.00000 -0.00000 -0.00000 -0.00000 2.08640 A98 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A99 2.08434 0.00000 -0.00000 0.00000 0.00000 2.08434 A100 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A101 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A102 2.09685 -0.00000 -0.00000 -0.00000 -0.00000 2.09685 A103 2.09774 0.00000 0.00000 0.00000 0.00001 2.09774 A104 2.08849 0.00000 -0.00000 -0.00000 -0.00000 2.08849 A105 2.11366 0.00000 0.00000 -0.00000 0.00000 2.11366 A106 2.10233 -0.00000 0.00000 -0.00000 -0.00000 2.10233 A107 2.06718 0.00000 -0.00001 0.00000 -0.00000 2.06718 D1 -0.03748 -0.00000 -0.00003 0.00001 -0.00002 -0.03749 D2 1.54552 0.00000 -0.00001 0.00002 0.00001 1.54553 D3 -3.11147 -0.00000 0.00001 -0.00001 0.00000 -3.11147 D4 -1.47658 -0.00000 -0.00001 -0.00005 -0.00006 -1.47664 D5 0.03478 0.00000 0.00003 -0.00001 0.00002 0.03480 D6 2.17126 0.00000 0.00003 -0.00000 0.00003 2.17129 D7 -1.87462 0.00000 0.00004 -0.00002 0.00002 -1.87460 D8 -1.99281 -0.00000 0.00008 -0.00007 0.00001 -1.99281 D9 0.14366 -0.00000 0.00008 -0.00006 0.00002 0.14368 D10 2.38097 -0.00000 0.00009 -0.00008 0.00001 2.38098 D11 0.25349 0.00000 0.00014 -0.00008 0.00007 0.25356 D12 2.38997 0.00000 0.00014 -0.00006 0.00008 2.39005 D13 -1.65591 -0.00000 0.00015 -0.00008 0.00007 -1.65584 D14 2.31603 -0.00000 0.00009 -0.00007 0.00002 2.31605 D15 -1.83067 -0.00000 0.00009 -0.00006 0.00003 -1.83064 D16 0.40663 -0.00000 0.00010 -0.00008 0.00002 0.40665 D17 0.32877 -0.00000 -0.00002 0.00005 0.00003 0.32880 D18 -2.78622 -0.00000 -0.00002 0.00002 0.00000 -2.78622 D19 1.66254 0.00000 -0.00003 0.00008 0.00005 1.66259 D20 -1.45246 0.00000 -0.00002 0.00005 0.00003 -1.45243 D21 -1.23327 0.00000 -0.00002 0.00008 0.00006 -1.23322 D22 1.93491 0.00000 -0.00002 0.00005 0.00003 1.93495 D23 -2.91115 0.00000 -0.00002 0.00011 0.00009 -2.91106 D24 0.25704 0.00000 -0.00001 0.00008 0.00006 0.25710 D25 0.27140 -0.00000 0.00026 0.00001 0.00028 0.27167 D26 -2.89298 -0.00000 0.00018 -0.00002 0.00016 -2.89282 D27 0.06063 0.00000 0.00015 0.00007 0.00023 0.06086 D28 -3.10374 -0.00000 0.00007 0.00004 0.00011 -3.10363 D29 2.31518 0.00000 0.00021 0.00007 0.00029 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1.96371 D48 -0.23841 0.00000 -0.00004 0.00002 -0.00002 -0.23843 D49 -2.43455 0.00000 -0.00006 0.00004 -0.00002 -2.43457 D50 -2.05569 0.00000 -0.00004 0.00004 0.00001 -2.05569 D51 2.02536 0.00000 -0.00004 0.00004 -0.00000 2.02536 D52 -0.17077 0.00000 -0.00006 0.00006 -0.00000 -0.17078 D53 -1.07407 0.00000 -0.00001 0.00004 0.00003 -1.07404 D54 1.01823 0.00000 -0.00000 0.00004 0.00004 1.01827 D55 3.12533 0.00000 -0.00001 0.00004 0.00003 3.12537 D56 -2.96279 0.00000 -0.00000 0.00004 0.00003 -2.96275 D57 -0.87049 0.00000 0.00001 0.00004 0.00005 -0.87044 D58 1.23661 0.00000 -0.00000 0.00004 0.00004 1.23665 D59 1.02442 -0.00000 -0.00001 0.00001 -0.00000 1.02441 D60 3.11671 -0.00000 -0.00000 0.00001 0.00001 3.11672 D61 -1.05937 -0.00000 -0.00001 0.00001 0.00000 -1.05936 D62 -2.95874 0.00000 0.00013 0.00004 0.00017 -2.95857 D63 0.20188 0.00000 0.00016 0.00006 0.00022 0.20210 D64 -1.08007 -0.00000 0.00014 0.00002 0.00016 -1.07992 D65 2.08054 0.00000 0.00016 0.00005 0.00021 2.08075 D66 1.24277 0.00000 0.00013 0.00004 0.00018 1.24295 D67 -1.87980 0.00000 0.00016 0.00007 0.00023 -1.87957 D68 -2.95084 -0.00000 0.00007 -0.00003 0.00004 -2.95080 D69 -0.83701 -0.00000 0.00006 -0.00003 0.00003 -0.83698 D70 1.26292 -0.00000 0.00007 -0.00003 0.00003 1.26295 D71 -1.10036 0.00000 0.00007 -0.00001 0.00006 -1.10030 D72 1.01346 0.00000 0.00007 -0.00001 0.00006 1.01352 D73 3.11340 0.00000 0.00007 -0.00001 0.00006 3.11346 D74 1.10089 0.00000 0.00008 -0.00002 0.00006 1.10095 D75 -3.06847 0.00000 0.00007 -0.00002 0.00005 -3.06842 D76 -0.96853 -0.00000 0.00007 -0.00002 0.00005 -0.96848 D77 -3.12526 0.00000 0.00002 0.00002 0.00004 -3.12522 D78 0.02336 0.00000 0.00002 0.00001 0.00003 0.02339 D79 -0.00221 0.00000 -0.00000 -0.00000 -0.00001 -0.00222 D80 -3.13678 -0.00000 -0.00001 -0.00001 -0.00002 -3.13679 D81 3.12530 -0.00000 -0.00002 -0.00002 -0.00004 3.12526 D82 -0.02128 -0.00000 -0.00002 -0.00003 -0.00005 -0.02133 D83 0.00251 0.00000 0.00001 0.00001 0.00001 0.00253 D84 3.13912 -0.00000 0.00001 -0.00000 0.00000 3.13912 D85 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D86 -3.13718 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D87 3.13546 0.00000 0.00000 0.00000 0.00000 3.13546 D88 -0.00257 0.00000 0.00000 0.00001 0.00001 -0.00256 D89 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D90 -3.13909 0.00000 0.00000 0.00000 0.00001 -3.13908 D91 3.13828 0.00000 0.00000 0.00000 0.00001 3.13828 D92 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D93 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D94 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D95 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D96 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D97 -0.00150 -0.00000 -0.00000 -0.00001 -0.00001 -0.00151 D98 -3.13807 0.00000 -0.00000 0.00001 0.00000 -3.13806 D99 3.13939 -0.00000 -0.00000 -0.00001 -0.00001 3.13938 D100 0.00282 0.00000 -0.00001 0.00001 0.00000 0.00283 D101 -3.10631 -0.00000 0.00000 -0.00003 -0.00002 -3.10634 D102 0.04826 0.00000 0.00000 -0.00001 -0.00001 0.04825 D103 0.01026 -0.00000 -0.00001 0.00000 -0.00000 0.01026 D104 -3.11835 0.00000 -0.00001 0.00002 0.00002 -3.11833 D105 3.11530 0.00000 0.00000 0.00003 0.00003 3.11533 D106 -0.04559 0.00000 -0.00000 0.00004 0.00003 -0.04556 D107 0.00074 0.00000 0.00001 -0.00001 0.00000 0.00074 D108 3.12304 0.00000 0.00000 0.00000 0.00001 3.12304 D109 -0.01119 0.00000 -0.00000 0.00000 0.00000 -0.01119 D110 3.13922 -0.00000 0.00001 -0.00000 0.00001 3.13922 D111 3.11750 -0.00000 -0.00000 -0.00001 -0.00002 3.11748 D112 -0.01527 -0.00000 0.00001 -0.00002 -0.00001 -0.01528 D113 0.00096 -0.00000 0.00001 -0.00001 -0.00000 0.00096 D114 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D115 3.13369 0.00000 -0.00000 -0.00000 -0.00001 3.13368 D116 -0.00189 -0.00000 -0.00001 0.00000 -0.00000 -0.00190 D117 0.01000 0.00000 -0.00000 0.00000 0.00000 0.01000 D118 -3.12957 -0.00000 -0.00001 0.00000 -0.00001 -3.12958 D119 -3.13760 0.00000 -0.00000 -0.00000 -0.00000 -3.13760 D120 0.00601 -0.00000 -0.00001 -0.00000 -0.00001 0.00600 D121 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01090 D122 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D123 3.12869 0.00000 -0.00000 0.00000 0.00000 3.12870 D124 0.00604 -0.00000 0.00001 -0.00001 0.00000 0.00604 D125 3.12142 -0.00000 -0.00009 -0.00002 -0.00010 3.12132 D126 -0.02319 -0.00000 -0.00011 -0.00002 -0.00013 -0.02331 D127 0.00248 0.00000 -0.00001 0.00002 0.00001 0.00249 D128 3.14106 -0.00000 -0.00003 0.00002 -0.00001 3.14105 D129 -3.12353 0.00000 0.00008 0.00002 0.00010 -3.12343 D130 0.01708 0.00000 0.00009 0.00003 0.00012 0.01719 D131 -0.00299 -0.00000 0.00001 -0.00002 -0.00001 -0.00300 D132 3.13762 0.00000 0.00002 -0.00001 0.00001 3.13763 D133 -0.00032 -0.00000 0.00000 -0.00002 -0.00001 -0.00033 D134 3.14034 0.00000 0.00000 -0.00000 -0.00000 3.14034 D135 -3.13892 0.00000 0.00002 -0.00001 0.00001 -3.13891 D136 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D137 -0.00144 0.00000 0.00001 0.00000 0.00001 -0.00143 D138 3.13930 0.00000 0.00001 0.00002 0.00002 3.13932 D139 3.14109 -0.00000 0.00001 -0.00001 0.00000 3.14109 D140 -0.00136 0.00000 0.00001 0.00001 0.00001 -0.00134 D141 0.00095 -0.00000 -0.00001 -0.00000 -0.00001 0.00094 D142 -3.14147 -0.00000 -0.00001 -0.00000 -0.00001 -3.14148 D143 -3.13979 -0.00000 -0.00001 -0.00002 -0.00002 -3.13981 D144 0.00097 -0.00000 -0.00001 -0.00001 -0.00002 0.00095 D145 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D146 -3.13930 -0.00000 -0.00000 -0.00000 -0.00001 -3.13931 D147 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D148 0.00312 -0.00000 -0.00001 -0.00000 -0.00001 0.00311 D149 3.05808 0.00000 0.00004 0.00001 0.00005 3.05812 D150 -0.08093 0.00000 0.00004 0.00000 0.00004 -0.08088 D151 0.01247 0.00000 -0.00000 0.00001 0.00000 0.01248 D152 -3.12653 0.00000 -0.00000 0.00000 -0.00000 -3.12653 D153 -3.09195 -0.00000 -0.00005 -0.00000 -0.00005 -3.09200 D154 0.04322 -0.00000 -0.00004 0.00000 -0.00004 0.04318 D155 -0.04569 -0.00000 0.00000 -0.00001 -0.00000 -0.04569 D156 3.08948 -0.00000 0.00001 0.00000 0.00001 3.08949 D157 0.02308 -0.00000 0.00000 -0.00000 -0.00000 0.02307 D158 -3.12583 -0.00000 0.00000 -0.00000 -0.00000 -3.12583 D159 -3.12108 -0.00000 0.00000 -0.00000 -0.00000 -3.12108 D160 0.01320 -0.00000 0.00000 0.00000 0.00000 0.01320 D161 -0.02588 -0.00000 0.00000 -0.00000 0.00000 -0.02588 D162 3.12600 0.00000 0.00000 0.00000 0.00001 3.12601 D163 3.12307 -0.00000 0.00000 -0.00000 -0.00000 3.12307 D164 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D165 -0.00697 0.00000 -0.00000 0.00000 -0.00000 -0.00697 D166 -3.13268 0.00000 0.00000 -0.00000 0.00000 -3.13268 D167 3.12434 -0.00000 -0.00000 -0.00000 -0.00001 3.12434 D168 -0.00137 -0.00000 -0.00000 -0.00000 -0.00001 -0.00138 D169 0.04349 0.00000 -0.00000 0.00000 -0.00000 0.04349 D170 -3.09181 -0.00000 -0.00001 -0.00001 -0.00001 -3.09182 D171 -3.11390 0.00000 -0.00000 0.00000 -0.00000 -3.11390 D172 0.03399 -0.00000 -0.00001 -0.00000 -0.00001 0.03397 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.273866D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6927 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9978 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8554 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9276 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8748 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4577 -DE/DX = 0.0 ! ! R7 R(3,4) 1.54 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5246 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0913 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3943 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3886 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0835 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3932 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0834 -DE/DX = 0.0 ! ! R24 R(17,18) 1.385 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0813 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3883 -DE/DX = 0.0 ! ! R27 R(18,21) 1.9274 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0796 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3982 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3954 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3906 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0837 -DE/DX = 0.0 ! ! R33 R(27,28) 1.392 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0837 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3906 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0834 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3932 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0837 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0816 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3984 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4005 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3955 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0797 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3893 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3929 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3901 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0839 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3974 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4009 -DE/DX = 0.0 ! ! R53 R(48,49) 1.393 -DE/DX = 0.0 ! ! R54 R(48,57) 1.0812 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3896 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3925 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0835 -DE/DX = 0.0 ! ! R59 R(51,52) 1.3897 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0836 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.4751 -DE/DX = 0.0 ! ! A2 A(2,1,25) 117.1775 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.8095 -DE/DX = 0.0 ! ! A4 A(2,1,47) 130.3208 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.6261 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.8751 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.4005 -DE/DX = 0.0 ! ! A8 A(25,1,36) 93.8233 -DE/DX = 0.0 ! ! A9 A(25,1,47) 112.202 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.2169 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.7944 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0326 -DE/DX = 0.0 ! ! A13 A(2,3,10) 108.4163 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.9965 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.7799 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.815 -DE/DX = 0.0 ! ! A17 A(10,3,14) 109.8659 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.6093 -DE/DX = 0.0 ! ! A19 A(1,4,5) 123.028 -DE/DX = 0.0 ! ! A20 A(1,4,9) 108.0896 -DE/DX = 0.0 ! ! A21 A(3,4,5) 118.7394 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.4854 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.8735 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.1183 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.9691 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.9003 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6504 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.7514 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.1561 -DE/DX = 0.0 ! ! A30 A(3,10,11) 109.6547 -DE/DX = 0.0 ! ! A31 A(3,10,12) 111.0117 -DE/DX = 0.0 ! ! A32 A(3,10,13) 111.0472 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.5033 -DE/DX = 0.0 ! ! A34 A(11,10,13) 108.0928 -DE/DX = 0.0 ! ! A35 A(12,10,13) 108.4452 -DE/DX = 0.0 ! ! A36 A(3,14,15) 119.9125 -DE/DX = 0.0 ! ! A37 A(3,14,19) 121.3036 -DE/DX = 0.0 ! ! A38 A(15,14,19) 118.7752 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.7672 -DE/DX = 0.0 ! ! A40 A(14,15,24) 119.9895 -DE/DX = 0.0 ! ! A41 A(16,15,24) 119.242 -DE/DX = 0.0 ! ! A42 A(15,16,17) 120.645 -DE/DX = 0.0 ! ! A43 A(15,16,23) 119.9944 -DE/DX = 0.0 ! ! A44 A(17,16,23) 119.3603 -DE/DX = 0.0 ! ! A45 A(16,17,18) 118.0763 -DE/DX = 0.0 ! ! A46 A(16,17,22) 120.8639 -DE/DX = 0.0 ! ! A47 A(18,17,22) 121.0596 -DE/DX = 0.0 ! ! A48 A(17,18,19) 122.1417 -DE/DX = 0.0 ! ! A49 A(17,18,21) 119.0657 -DE/DX = 0.0 ! ! A50 A(19,18,21) 118.7926 -DE/DX = 0.0 ! ! A51 A(14,19,18) 119.5943 -DE/DX = 0.0 ! ! A52 A(14,19,20) 119.7992 -DE/DX = 0.0 ! ! A53 A(18,19,20) 120.6058 -DE/DX = 0.0 ! ! A54 A(1,25,26) 116.897 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.3997 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6864 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.7767 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.9342 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.285 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1521 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6652 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.1808 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4662 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2641 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2688 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3739 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.1235 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.5025 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5392 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.6726 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.7792 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.7872 -DE/DX = 0.0 ! ! A73 A(1,36,41) 117.9156 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.285 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.3312 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.7755 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.893 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.3911 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.5099 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.099 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1495 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4688 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3817 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.088 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1455 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7665 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.7548 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.8975 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.3477 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.2091 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.5511 -DE/DX = 0.0 ! ! A92 A(48,47,52) 118.0083 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.9944 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0822 -DE/DX = 0.0 ! ! A95 A(49,48,57) 118.9232 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.2652 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.542 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1915 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4237 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3401 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2336 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1407 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1916 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.6616 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1037 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.4547 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.4407 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -2.1473 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 88.5516 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -178.2743 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -84.6017 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.993 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 124.4042 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -107.4078 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -114.1799 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 8.2313 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 136.4193 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 14.524 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 136.9352 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -94.8768 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 132.699 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -104.8898 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 23.2982 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 18.8373 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -159.6389 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 95.2565 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -83.2197 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -70.6614 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 110.8624 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -166.7966 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 14.7273 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 15.5498 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -165.7555 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 3.4741 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -177.8313 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 132.6499 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -48.6554 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -114.7267 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 63.9679 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -57.0136 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 117.3475 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -130.3479 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 44.0132 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 129.5638 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -56.0751 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 33.6917 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -151.9472 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 2.7046 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -118.5982 -DE/DX = 0.0 ! ! D43 D(1,2,3,14) 121.2489 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -2.247 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -128.4198 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 105.7509 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 112.5129 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -13.6599 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -139.4892 -DE/DX = 0.0 ! ! D50 D(14,3,4,1) -117.7825 -DE/DX = 0.0 ! ! D51 D(14,3,4,5) 116.0447 -DE/DX = 0.0 ! ! D52 D(14,3,4,9) -9.7846 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -61.5396 -DE/DX = 0.0 ! ! D54 D(2,3,10,12) 58.3402 -DE/DX = 0.0 ! ! D55 D(2,3,10,13) 179.0684 -DE/DX = 0.0 ! ! D56 D(4,3,10,11) -169.7552 -DE/DX = 0.0 ! ! D57 D(4,3,10,12) -49.8755 -DE/DX = 0.0 ! ! D58 D(4,3,10,13) 70.8527 -DE/DX = 0.0 ! ! D59 D(14,3,10,11) 58.6947 -DE/DX = 0.0 ! ! D60 D(14,3,10,12) 178.5745 -DE/DX = 0.0 ! ! D61 D(14,3,10,13) -60.6973 -DE/DX = 0.0 ! ! D62 D(2,3,14,15) -169.5232 -DE/DX = 0.0 ! ! D63 D(2,3,14,19) 11.5666 -DE/DX = 0.0 ! ! D64 D(4,3,14,15) -61.8837 -DE/DX = 0.0 ! ! D65 D(4,3,14,19) 119.2062 -DE/DX = 0.0 ! ! D66 D(10,3,14,15) 71.2056 -DE/DX = 0.0 ! ! D67 D(10,3,14,19) -107.7046 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -169.0705 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -47.9574 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 72.3601 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -63.046 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 58.0671 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 178.3846 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 63.0766 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) -175.8103 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -55.4928 -DE/DX = 0.0 ! ! D77 D(3,14,15,16) -179.0644 -DE/DX = 0.0 ! ! D78 D(3,14,15,24) 1.3383 -DE/DX = 0.0 ! ! D79 D(19,14,15,16) -0.1268 -DE/DX = 0.0 ! ! D80 D(19,14,15,24) -179.7241 -DE/DX = 0.0 ! ! D81 D(3,14,19,18) 179.0663 -DE/DX = 0.0 ! ! D82 D(3,14,19,20) -1.2194 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.1441 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) 179.8583 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) 0.0481 -DE/DX = 0.0 ! ! D86 D(14,15,16,23) -179.7474 -DE/DX = 0.0 ! ! D87 D(24,15,16,17) 179.6484 -DE/DX = 0.0 ! ! D88 D(24,15,16,23) -0.1471 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) 0.0133 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) -179.8565 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.8101 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0597 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) 0.0059 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) -179.9538 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.8755 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.0842 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) -0.0861 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -179.798 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.8737 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.1618 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -177.9786 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.7651 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.5881 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.6681 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.4934 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.6124 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 0.0426 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.9367 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.6414 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.8639 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.6196 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.8751 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0549 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6006 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.547 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.1085 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5731 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.3114 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7714 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3441 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.6243 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.5392 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.2609 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.346 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 178.8444 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -1.3285 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.1422 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) 179.9693 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -178.9651 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 0.9785 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.1713 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.7723 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.0182 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.9283 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.8468 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) 0.0997 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0825 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.8685 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) 179.9713 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.0777 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.0544 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) -179.9931 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.8967 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0558 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0757 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.8688 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.877 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1785 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.2149 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.6368 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.7147 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.1369 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.1558 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 2.4764 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.6179 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.0143 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3222 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.097 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.8245 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.7564 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.483 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1066 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 178.9389 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4715 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.3994 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.4896 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0117 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0785 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.4916 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.1478 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4133 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.9472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225881 -0.138534 0.015292 2 8 0 -0.042914 -0.361021 -1.082914 3 6 0 -0.521104 -1.689516 -0.720560 4 6 0 0.435541 -1.917494 0.464585 5 6 0 1.252668 -3.200975 0.509177 6 1 0 0.603050 -4.080149 0.583230 7 1 0 1.887401 -3.331875 -0.367451 8 1 0 1.905291 -3.217150 1.384780 9 1 0 -0.114421 -1.816929 1.400347 10 6 0 -0.351714 -2.610916 -1.930438 11 1 0 -0.952686 -2.238744 -2.762436 12 1 0 0.690018 -2.651963 -2.247484 13 1 0 -0.682764 -3.624939 -1.700210 14 6 0 -1.991058 -1.623583 -0.321308 15 6 0 -2.602666 -2.731829 0.272305 16 6 0 -3.945268 -2.697950 0.625320 17 6 0 -4.711804 -1.557788 0.394056 18 6 0 -4.095591 -0.466624 -0.195646 19 6 0 -2.754965 -0.481042 -0.556082 20 1 0 -2.298886 0.385057 -1.011509 21 35 0 -5.129007 1.126159 -0.527425 22 1 0 -5.756972 -1.526724 0.669625 23 1 0 -4.405507 -3.562521 1.088381 24 1 0 -2.026456 -3.628322 0.467788 25 6 0 2.905379 -0.737667 -0.497455 26 6 0 3.110429 -0.952419 -1.863798 27 6 0 4.324999 -1.440909 -2.332940 28 6 0 5.360875 -1.710547 -1.443004 29 6 0 5.170001 -1.488536 -0.083600 30 6 0 3.948817 -1.011518 0.387619 31 1 0 3.831038 -0.840864 1.449196 32 1 0 5.972936 -1.684235 0.617464 33 1 0 6.310039 -2.085047 -1.807198 34 1 0 4.463599 -1.602739 -3.395460 35 1 0 2.321280 -0.726034 -2.571209 36 6 0 1.477567 1.615149 -0.744336 37 6 0 0.548468 2.274055 -1.555601 38 6 0 0.795863 3.555906 -2.048621 39 6 0 1.981796 4.210728 -1.740432 40 6 0 2.919214 3.572030 -0.931980 41 6 0 2.664560 2.295351 -0.444601 42 1 0 3.412506 1.825658 0.183681 43 1 0 3.850007 4.068135 -0.681241 44 1 0 2.176157 5.205434 -2.124391 45 1 0 0.055242 4.038908 -2.676215 46 1 0 -0.380104 1.786593 -1.812312 47 6 0 1.204090 0.479687 1.785144 48 6 0 0.667682 1.728706 2.109312 49 6 0 0.563532 2.142374 3.435345 50 6 0 1.019809 1.324624 4.461976 51 6 0 1.553400 0.075375 4.155695 52 6 0 1.619835 -0.350133 2.834449 53 1 0 1.995958 -1.343642 2.631578 54 1 0 1.905296 -0.575818 4.947141 55 1 0 0.952590 1.651311 5.492851 56 1 0 0.130280 3.109677 3.660810 57 1 0 0.323317 2.390319 1.326563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670657 0.0814269 0.0761508 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82204 -77.13446 -62.47625 -56.29603 -56.29224 Alpha occ. eigenvalues -- -56.29214 -19.13032 -10.23967 -10.23618 -10.19413 Alpha occ. eigenvalues -- -10.18989 -10.18920 -10.18796 -10.18716 -10.18588 Alpha occ. eigenvalues -- -10.18540 -10.18352 -10.18284 -10.18282 -10.18273 Alpha occ. eigenvalues -- -10.18246 -10.18190 -10.18166 -10.18138 -10.18058 Alpha occ. eigenvalues -- -10.18050 -10.17323 -10.17248 -10.17170 -10.17097 Alpha occ. eigenvalues -- -10.16951 -10.16888 -10.16407 -10.16304 -10.16137 Alpha occ. eigenvalues -- -8.69460 -6.61517 -6.52541 -6.51330 -6.51301 Alpha occ. eigenvalues -- -4.77827 -4.77749 -4.77434 -2.63583 -2.63229 Alpha occ. eigenvalues -- -2.63213 -2.62245 -2.62243 -1.03836 -0.88473 Alpha occ. eigenvalues -- -0.87167 -0.86659 -0.85551 -0.81912 -0.79267 Alpha occ. eigenvalues -- -0.78424 -0.76200 -0.75889 -0.75745 -0.75541 Alpha occ. eigenvalues -- -0.74596 -0.74263 -0.73599 -0.72489 -0.66703 Alpha occ. eigenvalues -- -0.65978 -0.62156 -0.61678 -0.61563 -0.61235 Alpha occ. eigenvalues -- -0.60846 -0.60330 -0.59838 -0.57773 -0.54293 Alpha occ. eigenvalues -- -0.53286 -0.52967 -0.51649 -0.50990 -0.49119 Alpha occ. eigenvalues -- -0.48306 -0.47081 -0.46628 -0.46345 -0.46044 Alpha occ. eigenvalues -- -0.45691 -0.45136 -0.44829 -0.44753 -0.44628 Alpha occ. eigenvalues -- -0.43329 -0.43036 -0.42712 -0.42215 -0.42076 Alpha occ. eigenvalues -- -0.41723 -0.41129 -0.40259 -0.39253 -0.39098 Alpha occ. eigenvalues -- -0.38794 -0.38460 -0.37875 -0.37516 -0.36890 Alpha occ. eigenvalues -- -0.36680 -0.36106 -0.35689 -0.35416 -0.34905 Alpha occ. eigenvalues -- -0.34513 -0.34139 -0.32700 -0.31954 -0.31335 Alpha occ. eigenvalues -- -0.30066 -0.29567 -0.27534 -0.26917 -0.26710 Alpha occ. eigenvalues -- -0.26580 -0.26507 -0.25597 -0.25279 -0.24518 Alpha occ. eigenvalues -- -0.22976 Alpha virt. eigenvalues -- -0.04149 -0.03381 -0.02947 -0.02798 -0.02396 Alpha virt. eigenvalues -- -0.02342 -0.01916 -0.01820 -0.00742 -0.00567 Alpha virt. eigenvalues -- 0.00358 0.00642 0.00795 0.01759 0.01950 Alpha virt. eigenvalues -- 0.02344 0.02781 0.03090 0.03197 0.03522 Alpha virt. eigenvalues -- 0.03900 0.04090 0.04633 0.04742 0.04784 Alpha virt. eigenvalues -- 0.05165 0.05496 0.05865 0.06106 0.06215 Alpha virt. eigenvalues -- 0.06537 0.07072 0.07288 0.07503 0.07671 Alpha virt. eigenvalues -- 0.07982 0.08144 0.08312 0.08480 0.08817 Alpha virt. eigenvalues -- 0.09088 0.09280 0.09612 0.09638 0.09886 Alpha virt. eigenvalues -- 0.10092 0.10321 0.10888 0.11299 0.11406 Alpha virt. eigenvalues -- 0.11440 0.11837 0.11918 0.12248 0.12354 Alpha virt. eigenvalues -- 0.12480 0.12687 0.13011 0.13250 0.13477 Alpha virt. eigenvalues -- 0.13656 0.13839 0.14167 0.14579 0.14777 Alpha virt. eigenvalues -- 0.14949 0.15219 0.15546 0.15575 0.15965 Alpha virt. eigenvalues -- 0.16135 0.16242 0.16420 0.16649 0.16910 Alpha virt. eigenvalues -- 0.17207 0.17416 0.17607 0.17651 0.17798 Alpha virt. eigenvalues -- 0.18048 0.18300 0.18428 0.18664 0.18784 Alpha virt. eigenvalues -- 0.18929 0.19071 0.19267 0.19501 0.19640 Alpha virt. eigenvalues -- 0.19780 0.19967 0.20063 0.20293 0.20617 Alpha virt. eigenvalues -- 0.20727 0.20764 0.20986 0.21200 0.21628 Alpha virt. eigenvalues -- 0.21720 0.21787 0.22076 0.22327 0.22463 Alpha virt. eigenvalues -- 0.22751 0.22803 0.23162 0.23302 0.23516 Alpha virt. eigenvalues -- 0.23675 0.23753 0.24199 0.24413 0.24663 Alpha virt. eigenvalues -- 0.24854 0.25171 0.25247 0.25313 0.25409 Alpha virt. eigenvalues -- 0.25633 0.26215 0.26247 0.26680 0.26798 Alpha virt. eigenvalues -- 0.26946 0.27247 0.27349 0.27597 0.27780 Alpha virt. eigenvalues -- 0.27948 0.28253 0.28395 0.28659 0.28790 Alpha virt. eigenvalues -- 0.28964 0.29432 0.29444 0.29659 0.30035 Alpha virt. eigenvalues -- 0.30222 0.30504 0.30599 0.31051 0.31293 Alpha virt. eigenvalues -- 0.31723 0.31869 0.32001 0.32162 0.32548 Alpha virt. eigenvalues -- 0.32947 0.32988 0.33189 0.33581 0.34011 Alpha virt. eigenvalues -- 0.34563 0.34784 0.34957 0.35244 0.35455 Alpha virt. eigenvalues -- 0.35745 0.35936 0.36514 0.36773 0.37133 Alpha virt. eigenvalues -- 0.37480 0.37641 0.37916 0.38329 0.38808 Alpha virt. eigenvalues -- 0.39131 0.39965 0.40496 0.40995 0.41176 Alpha virt. eigenvalues -- 0.41399 0.41944 0.42666 0.43260 0.43581 Alpha virt. eigenvalues -- 0.43740 0.44279 0.44756 0.45145 0.45840 Alpha virt. eigenvalues -- 0.46412 0.46973 0.47478 0.47909 0.48108 Alpha virt. eigenvalues -- 0.48802 0.49340 0.49704 0.49870 0.50401 Alpha virt. eigenvalues -- 0.50861 0.51079 0.51214 0.51705 0.51805 Alpha virt. eigenvalues -- 0.51916 0.52367 0.52411 0.52844 0.52954 Alpha virt. eigenvalues -- 0.53248 0.53483 0.53790 0.54175 0.54434 Alpha virt. eigenvalues -- 0.54885 0.55305 0.55605 0.56023 0.56273 Alpha virt. eigenvalues -- 0.56736 0.57053 0.57312 0.57689 0.57767 Alpha virt. eigenvalues -- 0.58265 0.58816 0.59214 0.59627 0.59710 Alpha virt. eigenvalues -- 0.60157 0.60333 0.60746 0.60935 0.61081 Alpha virt. eigenvalues -- 0.61666 0.61890 0.62072 0.62310 0.62519 Alpha virt. eigenvalues -- 0.63133 0.63663 0.64043 0.64269 0.64525 Alpha virt. eigenvalues -- 0.64665 0.64848 0.64979 0.65406 0.65612 Alpha virt. eigenvalues -- 0.65834 0.66090 0.66504 0.66796 0.66897 Alpha virt. eigenvalues -- 0.67111 0.67237 0.67568 0.67608 0.68041 Alpha virt. eigenvalues -- 0.68402 0.68516 0.68933 0.69107 0.69430 Alpha virt. eigenvalues -- 0.69788 0.69972 0.70398 0.70689 0.71266 Alpha virt. eigenvalues -- 0.71480 0.71678 0.71977 0.72004 0.72701 Alpha virt. eigenvalues -- 0.72868 0.73074 0.73520 0.73771 0.74028 Alpha virt. eigenvalues -- 0.74251 0.74598 0.75183 0.75210 0.75436 Alpha virt. eigenvalues -- 0.75911 0.76303 0.77034 0.77094 0.77410 Alpha virt. eigenvalues -- 0.77588 0.77800 0.78359 0.78567 0.78866 Alpha virt. eigenvalues -- 0.79292 0.79549 0.79675 0.80064 0.80164 Alpha virt. eigenvalues -- 0.80367 0.80699 0.80759 0.81100 0.81285 Alpha virt. eigenvalues -- 0.81422 0.81752 0.82145 0.82252 0.82472 Alpha virt. eigenvalues -- 0.82742 0.83304 0.83478 0.83801 0.84087 Alpha virt. eigenvalues -- 0.84219 0.84358 0.84718 0.84929 0.85011 Alpha virt. eigenvalues -- 0.85642 0.86062 0.86245 0.86495 0.86988 Alpha virt. eigenvalues -- 0.87136 0.87358 0.87764 0.88378 0.89006 Alpha virt. eigenvalues -- 0.89600 0.89902 0.90256 0.90544 0.90958 Alpha virt. eigenvalues -- 0.91498 0.92656 0.93280 0.93823 0.94075 Alpha virt. eigenvalues -- 0.94547 0.94715 0.95503 0.95789 0.96726 Alpha virt. eigenvalues -- 0.97132 0.97840 0.98812 0.99223 0.99809 Alpha virt. eigenvalues -- 1.00481 1.01319 1.01991 1.02438 1.02613 Alpha virt. eigenvalues -- 1.03439 1.03841 1.04594 1.05156 1.05620 Alpha virt. eigenvalues -- 1.05667 1.06238 1.07722 1.07931 1.08022 Alpha virt. eigenvalues -- 1.09713 1.09886 1.10076 1.10519 1.11836 Alpha virt. eigenvalues -- 1.12546 1.13235 1.14409 1.14714 1.15251 Alpha virt. eigenvalues -- 1.15726 1.16577 1.17229 1.17400 1.17778 Alpha virt. eigenvalues -- 1.18125 1.18758 1.19117 1.19411 1.20548 Alpha virt. eigenvalues -- 1.20896 1.21208 1.22463 1.22656 1.23341 Alpha virt. eigenvalues -- 1.23926 1.24497 1.24857 1.25419 1.25613 Alpha virt. eigenvalues -- 1.25822 1.26009 1.27176 1.27771 1.28829 Alpha virt. eigenvalues -- 1.29182 1.29459 1.30550 1.30610 1.31155 Alpha virt. eigenvalues -- 1.31559 1.32013 1.32411 1.32479 1.32998 Alpha virt. eigenvalues -- 1.33128 1.33541 1.33778 1.34596 1.34900 Alpha virt. eigenvalues -- 1.35239 1.35508 1.35763 1.36063 1.36276 Alpha virt. eigenvalues -- 1.36679 1.37208 1.37363 1.37801 1.38215 Alpha virt. eigenvalues -- 1.38762 1.39296 1.39505 1.40075 1.40192 Alpha virt. eigenvalues -- 1.40734 1.41587 1.41963 1.42555 1.42684 Alpha virt. eigenvalues -- 1.43612 1.44384 1.44980 1.46566 1.47033 Alpha virt. eigenvalues -- 1.47826 1.48530 1.49331 1.49873 1.50107 Alpha virt. eigenvalues -- 1.50648 1.51230 1.52246 1.52639 1.53759 Alpha virt. eigenvalues -- 1.54028 1.54731 1.55300 1.55985 1.56247 Alpha virt. eigenvalues -- 1.56809 1.57127 1.57402 1.57447 1.57852 Alpha virt. eigenvalues -- 1.58494 1.58672 1.59588 1.60223 1.60606 Alpha virt. eigenvalues -- 1.61192 1.61355 1.61735 1.62395 1.63943 Alpha virt. eigenvalues -- 1.64133 1.64632 1.65139 1.65768 1.66977 Alpha virt. eigenvalues -- 1.67231 1.68018 1.68940 1.69264 1.69639 Alpha virt. eigenvalues -- 1.70809 1.72032 1.73183 1.73282 1.74082 Alpha virt. eigenvalues -- 1.75565 1.76089 1.78531 1.79276 1.79909 Alpha virt. eigenvalues -- 1.80310 1.81061 1.81756 1.82456 1.83365 Alpha virt. eigenvalues -- 1.84777 1.86085 1.86284 1.86383 1.87673 Alpha virt. eigenvalues -- 1.88693 1.89465 1.89768 1.90787 1.91657 Alpha virt. eigenvalues -- 1.92408 1.93178 1.94021 1.95607 1.95912 Alpha virt. eigenvalues -- 1.96637 1.99076 1.99883 2.00184 2.01113 Alpha virt. eigenvalues -- 2.01475 2.01971 2.03145 2.03276 2.03866 Alpha virt. eigenvalues -- 2.05566 2.05839 2.08892 2.09873 2.11674 Alpha virt. eigenvalues -- 2.13070 2.13539 2.13883 2.15420 2.16544 Alpha virt. eigenvalues -- 2.17153 2.18379 2.19419 2.21780 2.23520 Alpha virt. eigenvalues -- 2.25205 2.25847 2.26113 2.26832 2.27939 Alpha virt. eigenvalues -- 2.28696 2.29456 2.31112 2.31642 2.33645 Alpha virt. eigenvalues -- 2.33890 2.34424 2.35079 2.35667 2.37118 Alpha virt. eigenvalues -- 2.38678 2.38816 2.39238 2.40511 2.41054 Alpha virt. eigenvalues -- 2.42768 2.44807 2.46104 2.46251 2.47570 Alpha virt. eigenvalues -- 2.47942 2.48743 2.50778 2.51994 2.52499 Alpha virt. eigenvalues -- 2.53907 2.54862 2.55849 2.57422 2.58314 Alpha virt. eigenvalues -- 2.59219 2.59986 2.61294 2.62702 2.65372 Alpha virt. eigenvalues -- 2.65873 2.66855 2.66937 2.67380 2.67573 Alpha virt. eigenvalues -- 2.69170 2.69780 2.71116 2.72315 2.73007 Alpha virt. eigenvalues -- 2.73156 2.73325 2.74398 2.75442 2.75653 Alpha virt. eigenvalues -- 2.76046 2.76240 2.77135 2.77461 2.77603 Alpha virt. eigenvalues -- 2.77961 2.79152 2.79505 2.80242 2.80691 Alpha virt. eigenvalues -- 2.81167 2.82203 2.84300 2.84775 2.85103 Alpha virt. eigenvalues -- 2.85359 2.85525 2.85679 2.86190 2.86352 Alpha virt. eigenvalues -- 2.87195 2.88035 2.89488 2.89933 2.90573 Alpha virt. eigenvalues -- 2.91428 2.92025 2.92748 2.93234 2.93672 Alpha virt. eigenvalues -- 2.94431 2.95065 2.95204 2.95431 2.96095 Alpha virt. eigenvalues -- 2.96998 2.98435 2.98978 2.99164 3.00492 Alpha virt. eigenvalues -- 3.01748 3.01863 3.02715 3.04103 3.06040 Alpha virt. eigenvalues -- 3.06379 3.08232 3.09009 3.10395 3.12039 Alpha virt. eigenvalues -- 3.12975 3.13249 3.13319 3.13942 3.14155 Alpha virt. eigenvalues -- 3.14359 3.15216 3.15795 3.16247 3.17012 Alpha virt. eigenvalues -- 3.18370 3.18535 3.20106 3.21045 3.21329 Alpha virt. eigenvalues -- 3.22294 3.22664 3.23211 3.23979 3.24293 Alpha virt. eigenvalues -- 3.25085 3.25613 3.25848 3.26773 3.28342 Alpha virt. eigenvalues -- 3.29003 3.29509 3.30179 3.30288 3.31067 Alpha virt. eigenvalues -- 3.31401 3.32437 3.32879 3.33291 3.33809 Alpha virt. eigenvalues -- 3.34334 3.34696 3.35154 3.35882 3.36300 Alpha virt. eigenvalues -- 3.36385 3.37499 3.37660 3.37931 3.38243 Alpha virt. eigenvalues -- 3.38909 3.39070 3.39847 3.40384 3.40937 Alpha virt. eigenvalues -- 3.41405 3.42078 3.42738 3.43549 3.44132 Alpha virt. eigenvalues -- 3.45313 3.46222 3.46907 3.47380 3.48132 Alpha virt. eigenvalues -- 3.49121 3.49583 3.50280 3.50919 3.51070 Alpha virt. eigenvalues -- 3.51883 3.52432 3.52626 3.53315 3.53938 Alpha virt. eigenvalues -- 3.54994 3.55176 3.55812 3.56264 3.57137 Alpha virt. eigenvalues -- 3.57555 3.58036 3.58342 3.59043 3.59338 Alpha virt. eigenvalues -- 3.59902 3.59975 3.60426 3.60596 3.60744 Alpha virt. eigenvalues -- 3.61613 3.62218 3.62696 3.63000 3.63551 Alpha virt. eigenvalues -- 3.63873 3.64802 3.65196 3.65310 3.66551 Alpha virt. eigenvalues -- 3.67060 3.67387 3.67726 3.68743 3.68962 Alpha virt. eigenvalues -- 3.70550 3.70684 3.71285 3.72018 3.72576 Alpha virt. eigenvalues -- 3.72912 3.73330 3.73632 3.74930 3.75461 Alpha virt. eigenvalues -- 3.75984 3.76337 3.76655 3.77593 3.77738 Alpha virt. eigenvalues -- 3.78409 3.78552 3.79029 3.79217 3.79495 Alpha virt. eigenvalues -- 3.80666 3.80933 3.82090 3.83157 3.83447 Alpha virt. eigenvalues -- 3.84184 3.84433 3.85576 3.87688 3.88120 Alpha virt. eigenvalues -- 3.88544 3.88832 3.89977 3.90509 3.90806 Alpha virt. eigenvalues -- 3.91298 3.91903 3.92271 3.92811 3.93655 Alpha virt. eigenvalues -- 3.93827 3.94225 3.95019 3.95559 3.96270 Alpha virt. eigenvalues -- 3.96457 3.97091 3.97301 3.97910 3.98279 Alpha virt. eigenvalues -- 3.98685 3.99337 3.99962 4.01531 4.01724 Alpha virt. eigenvalues -- 4.02049 4.03335 4.04504 4.05136 4.05892 Alpha virt. eigenvalues -- 4.09529 4.10313 4.13222 4.13443 4.15346 Alpha virt. eigenvalues -- 4.16763 4.18321 4.22336 4.23423 4.25757 Alpha virt. eigenvalues -- 4.26738 4.28274 4.31220 4.33502 4.37251 Alpha virt. eigenvalues -- 4.44699 4.47364 4.47590 4.48510 4.51000 Alpha virt. eigenvalues -- 4.53833 4.54507 4.54733 4.57844 4.64174 Alpha virt. eigenvalues -- 4.64674 4.65480 4.66715 4.67939 4.79272 Alpha virt. eigenvalues -- 4.82122 4.83679 4.84532 4.85429 4.85754 Alpha virt. eigenvalues -- 4.86445 4.88207 5.27397 5.27797 5.28278 Alpha virt. eigenvalues -- 5.28961 5.32680 5.48434 5.74969 6.22014 Alpha virt. eigenvalues -- 6.25623 6.26475 6.41780 6.44212 6.99032 Alpha virt. eigenvalues -- 7.04703 7.12696 7.18465 7.20556 7.48335 Alpha virt. eigenvalues -- 7.57659 7.69509 7.83207 7.88534 14.47851 Alpha virt. eigenvalues -- 14.55934 14.62088 23.66411 23.71240 23.74335 Alpha virt. eigenvalues -- 23.76253 23.89846 24.00011 24.00411 24.00570 Alpha virt. eigenvalues -- 24.01171 24.01385 24.01819 24.02584 24.02896 Alpha virt. eigenvalues -- 24.04153 24.05907 24.07222 24.09405 24.10199 Alpha virt. eigenvalues -- 24.10871 24.10995 24.11348 24.12689 24.12850 Alpha virt. eigenvalues -- 24.13652 24.13696 24.14804 24.16096 24.19954 Alpha virt. eigenvalues -- 48.13088 50.15660 163.99883 289.78406 289.90468 Alpha virt. eigenvalues -- 290.107521020.97447 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.781922 2 O -0.260947 3 C 0.457602 4 C -0.003189 5 C -0.593433 6 H 0.132441 7 H 0.143792 8 H 0.140307 9 H 0.137658 10 C -0.678106 11 H 0.152611 12 H 0.146863 13 H 0.150745 14 C 0.422548 15 C -0.558847 16 C -0.205458 17 C -0.398714 18 C 0.452306 19 C -0.270000 20 H 0.149154 21 Br -0.074935 22 H 0.129851 23 H 0.107514 24 H 0.114247 25 C 0.997340 26 C -0.454394 27 C -0.577078 28 C -0.093385 29 C -0.381589 30 C -0.317386 31 H 0.137355 32 H 0.102865 33 H 0.103677 34 H 0.104296 35 H 0.150241 36 C 0.671932 37 C -0.271320 38 C -0.558669 39 C -0.089631 40 C -0.309431 41 C -0.320235 42 H 0.125595 43 H 0.097098 44 H 0.098043 45 H 0.097480 46 H 0.125515 47 C 0.433818 48 C -0.163430 49 C -0.159590 50 C 0.013224 51 C -0.420980 52 C -0.299481 53 H 0.130657 54 H 0.103335 55 H 0.104228 56 H 0.103692 57 H 0.140277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.781922 2 O -0.260947 3 C 0.457602 4 C 0.134469 5 C -0.176892 10 C -0.227887 14 C 0.422548 15 C -0.444600 16 C -0.097943 17 C -0.268863 18 C 0.452306 19 C -0.120847 21 Br -0.074935 25 C 0.997340 26 C -0.304153 27 C -0.472782 28 C 0.010292 29 C -0.278725 30 C -0.180031 36 C 0.671932 37 C -0.145806 38 C -0.461189 39 C 0.008412 40 C -0.212333 41 C -0.194640 47 C 0.433818 48 C -0.023153 49 C -0.055898 50 C 0.117452 51 C -0.317645 52 C -0.168824 Electronic spatial extent (au): = 15164.9865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9466 Y= -3.2630 Z= 2.1952 Tot= 4.9141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.8155 YY= -191.1066 ZZ= -193.1677 XY= 1.4844 XZ= -0.7807 YZ= -0.7043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7856 YY= 3.9234 ZZ= 1.8622 XY= 1.4844 XZ= -0.7807 YZ= -0.7043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.3571 YYY= 41.3574 ZZZ= 24.0263 XYY= -70.4555 XXY= -51.8741 XXZ= 11.2672 XZZ= -26.2905 YZZ= 11.4729 YYZ= -5.2299 XYZ= 13.0680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10595.8253 YYYY= -4758.3419 ZZZZ= -3471.4053 XXXY= -220.8762 XXXZ= -87.0174 YYYX= -44.0316 YYYZ= -124.7831 ZZZX= 141.0515 ZZZY= 73.8827 XXYY= -2520.6723 XXZZ= -2446.1461 YYZZ= -1387.5153 XXYZ= -41.6888 YYXZ= -24.9712 ZZXY= -155.3842 N-N= 3.764621164750D+03 E-N=-1.718457461325D+04 KE= 4.065205330969D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \24-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetr ahydrofuran)\\C28H26BrOP E isomer oxaphosphetane conf 2 THF\\0,1\P,0.0 069161421,-0.0073643916,-0.0002770215\O,0.0009840659,-0.0160490904,1.6 92437854\C,1.4268083148,-0.0069925609,1.9954399611\C,1.9279963573,0.07 62823487,0.5416216053\C,2.9683133062,-0.9286335409,0.0673913033\H,3.90 48347144,-0.8205231156,0.6256692385\H,2.6391467325,-1.9627461248,0.171 107791\H,3.2099076808,-0.7715596584,-0.9860881122\H,2.2930077097,1.083 4210514,0.339973428\C,1.7647103105,-1.2831778845,2.7691639421\H,1.2085 610545,-1.3012547238,3.7084565815\H,1.5008844894,-2.1702609232,2.19393 49433\H,2.8292804381,-1.3284076052,3.0047179749\C,1.773208699,1.216200 5247,2.8370562565\C,3.1117599817,1.5510634862,3.0624431062\C,3.4475137 458,2.6500145396,3.842137926\C,2.4561914391,3.4420380927,4.4174733037\ C,1.1338437711,3.0999698316,4.1883623986\C,0.7779239762,2.0051938846,3 .4123563133\H,-0.261127873,1.7629968361,3.2472480778\Br,-0.2607871917, 4.1769079413,4.9695102789\H,2.713607841,4.2999177337,5.0233268356\H,4. 4888460049,2.9005050868,4.0052609106\H,3.9010376797,0.9541395848,2.621 2478097\C,0.0638769499,-1.6526869359,-0.8559967181\C,-0.3051578789,-2. 7709061312,-0.1020376411\C,-0.2519748722,-4.0478416235,-0.65022034\C,0 .1592064021,-4.2264372117,-1.968083738\C,0.5165520959,-3.1188811667,-2 .7292163893\C,0.475699341,-1.8409841126,-2.1758676808\H,0.7518620636,- 0.997026119,-2.7934512799\H,0.8275658568,-3.2445441862,-3.7597368524\H ,0.1951427692,-5.2198229677,-2.3990046022\H,-0.5400630589,-4.902095474 2,-0.0488857983\H,-0.6487934917,-2.6458566287,0.9181166404\C,-1.919062 9515,0.0359816703,0.0668750318\C,-2.6708211169,0.3550855652,1.20202430 74\C,-4.06540223,0.3875739854,1.1632450076\C,-4.7426153277,0.101133904 3,-0.0155440815\C,-4.0116805245,-0.2169899639,-1.157828471\C,-2.622724 9571,-0.2465150636,-1.1106329335\H,-2.08217639,-0.4953717886,-2.016530 4651\H,-4.5236094603,-0.4431289734,-2.0863516183\H,-5.8257402406,0.123 92002,-0.0465438289\H,-4.618998189,0.6375808865,2.061417532\H,-2.16941 39657,0.5793450028,2.1315752483\C,0.135059862,1.4229047148,-1.20566460 38\C,-0.7794585866,2.4791400546,-1.1758624597\C,-0.6235362608,3.586606 7096,-2.0062476393\C,0.4364241891,3.6460049536,-2.9028137027\C,1.35855 29194,2.6032696945,-2.9419830266\C,1.2216683085,1.5181497287,-2.084696 5747\H,1.9790298998,0.7463684472,-2.1057254565\H,2.1944943181,2.640622 2937,-3.6305150777\H,0.5506690745,4.5002813388,-3.559399554\H,-1.33862 92122,4.3990407967,-1.953254315\H,-1.6227673463,2.4469317706,-0.499987 6853\\Version=ES64L-G16RevC.01\State=1-A\HF=-4073.6752651\RMSD=5.314e- 09\RMSF=3.728e-06\Dipole=1.2987966,-0.6816703,-1.2594663\Quadrupole=3. 2624046,-1.0139927,-2.2484118,-0.177055,0.0554031,-2.8098173\PG=C01 [X (C28H26Br1O1P1)]\\@ The archive entry for this job was punched. Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 2 days 8 hours 0 minutes 26.9 seconds. Elapsed time: 0 days 3 hours 31 minutes 11.2 seconds. File lengths (MBytes): RWF= 972 Int= 0 D2E= 0 Chk= 80 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 15:02:16 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/409570/Gau-83604.chk" --------------------------------------------- C28H26BrOP E isomer oxaphosphetane conf 2 THF --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.0069161421,-0.0073643916,-0.0002770215 O,0,0.0009840659,-0.0160490904,1.692437854 C,0,1.4268083148,-0.0069925609,1.9954399611 C,0,1.9279963573,0.0762823487,0.5416216053 C,0,2.9683133062,-0.9286335409,0.0673913033 H,0,3.9048347144,-0.8205231156,0.6256692385 H,0,2.6391467325,-1.9627461248,0.171107791 H,0,3.2099076808,-0.7715596584,-0.9860881122 H,0,2.2930077097,1.0834210514,0.339973428 C,0,1.7647103105,-1.2831778845,2.7691639421 H,0,1.2085610545,-1.3012547238,3.7084565815 H,0,1.5008844894,-2.1702609232,2.1939349433 H,0,2.8292804381,-1.3284076052,3.0047179749 C,0,1.773208699,1.2162005247,2.8370562565 C,0,3.1117599817,1.5510634862,3.0624431062 C,0,3.4475137458,2.6500145396,3.842137926 C,0,2.4561914391,3.4420380927,4.4174733037 C,0,1.1338437711,3.0999698316,4.1883623986 C,0,0.7779239762,2.0051938846,3.4123563133 H,0,-0.261127873,1.7629968361,3.2472480778 Br,0,-0.2607871917,4.1769079413,4.9695102789 H,0,2.713607841,4.2999177337,5.0233268356 H,0,4.4888460049,2.9005050868,4.0052609106 H,0,3.9010376797,0.9541395848,2.6212478097 C,0,0.0638769499,-1.6526869359,-0.8559967181 C,0,-0.3051578789,-2.7709061312,-0.1020376411 C,0,-0.2519748722,-4.0478416235,-0.65022034 C,0,0.1592064021,-4.2264372117,-1.968083738 C,0,0.5165520959,-3.1188811667,-2.7292163893 C,0,0.475699341,-1.8409841126,-2.1758676808 H,0,0.7518620636,-0.997026119,-2.7934512799 H,0,0.8275658568,-3.2445441862,-3.7597368524 H,0,0.1951427692,-5.2198229677,-2.3990046022 H,0,-0.5400630589,-4.9020954742,-0.0488857983 H,0,-0.6487934917,-2.6458566287,0.9181166404 C,0,-1.9190629515,0.0359816703,0.0668750318 C,0,-2.6708211169,0.3550855652,1.2020243074 C,0,-4.06540223,0.3875739854,1.1632450076 C,0,-4.7426153277,0.1011339043,-0.0155440815 C,0,-4.0116805245,-0.2169899639,-1.157828471 C,0,-2.6227249571,-0.2465150636,-1.1106329335 H,0,-2.08217639,-0.4953717886,-2.0165304651 H,0,-4.5236094603,-0.4431289734,-2.0863516183 H,0,-5.8257402406,0.12392002,-0.0465438289 H,0,-4.618998189,0.6375808865,2.061417532 H,0,-2.1694139657,0.5793450028,2.1315752483 C,0,0.135059862,1.4229047148,-1.2056646038 C,0,-0.7794585866,2.4791400546,-1.1758624597 C,0,-0.6235362608,3.5866067096,-2.0062476393 C,0,0.4364241891,3.6460049536,-2.9028137027 C,0,1.3585529194,2.6032696945,-2.9419830266 C,0,1.2216683085,1.5181497287,-2.0846965747 H,0,1.9790298998,0.7463684472,-2.1057254565 H,0,2.1944943181,2.6406222937,-3.6305150777 H,0,0.5506690745,4.5002813388,-3.559399554 H,0,-1.3386292122,4.3990407967,-1.953254315 H,0,-1.6227673463,2.4469317706,-0.4999876853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6927 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9978 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.8554 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.9276 calculate D2E/DX2 analytically ! ! R5 R(1,47) 1.8748 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4577 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5302 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.5246 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5222 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0913 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3981 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3886 calculate D2E/DX2 analytically ! ! R21 R(15,24) 1.0835 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3932 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.385 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0813 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3883 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.9274 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0796 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3982 calculate D2E/DX2 analytically ! ! R30 R(25,30) 1.3954 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3906 calculate D2E/DX2 analytically ! ! R32 R(26,35) 1.0837 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.392 calculate D2E/DX2 analytically ! ! R34 R(27,34) 1.0837 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3906 calculate D2E/DX2 analytically ! ! R36 R(28,33) 1.0834 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3932 calculate D2E/DX2 analytically ! ! R38 R(29,32) 1.0837 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0816 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.3984 calculate D2E/DX2 analytically ! ! R41 R(36,41) 1.4005 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.3955 calculate D2E/DX2 analytically ! ! R43 R(37,46) 1.0797 calculate D2E/DX2 analytically ! ! R44 R(38,39) 1.3893 calculate D2E/DX2 analytically ! ! R45 R(38,45) 1.0843 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.3929 calculate D2E/DX2 analytically ! ! R47 R(39,44) 1.0838 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.3901 calculate D2E/DX2 analytically ! ! R49 R(40,43) 1.0841 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.0839 calculate D2E/DX2 analytically ! ! R51 R(47,48) 1.3974 calculate D2E/DX2 analytically ! ! R52 R(47,52) 1.4009 calculate D2E/DX2 analytically ! ! R53 R(48,49) 1.393 calculate D2E/DX2 analytically ! ! R54 R(48,57) 1.0812 calculate D2E/DX2 analytically ! ! R55 R(49,50) 1.3896 calculate D2E/DX2 analytically ! ! R56 R(49,56) 1.0836 calculate D2E/DX2 analytically ! ! R57 R(50,51) 1.3925 calculate D2E/DX2 analytically ! ! R58 R(50,55) 1.0835 calculate D2E/DX2 analytically ! ! R59 R(51,52) 1.3897 calculate D2E/DX2 analytically ! ! R60 R(51,54) 1.0836 calculate D2E/DX2 analytically ! ! R61 R(52,53) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 74.4751 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 117.1775 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 87.8095 calculate D2E/DX2 analytically ! ! A4 A(2,1,47) 130.3208 calculate D2E/DX2 analytically ! ! A5 A(4,1,25) 97.6261 calculate D2E/DX2 analytically ! ! A6 A(4,1,36) 161.8751 calculate D2E/DX2 analytically ! ! A7 A(4,1,47) 94.4005 calculate D2E/DX2 analytically ! ! A8 A(25,1,36) 93.8233 calculate D2E/DX2 analytically ! ! A9 A(25,1,47) 112.202 calculate D2E/DX2 analytically ! ! A10 A(36,1,47) 94.2169 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 101.7944 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 97.0326 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 108.4163 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.9965 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 116.7799 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 113.815 calculate D2E/DX2 analytically ! ! A17 A(10,3,14) 109.8659 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 86.6093 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 123.028 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 108.0896 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 118.7394 calculate D2E/DX2 analytically ! ! A22 A(3,4,9) 109.4854 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 108.8735 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 111.1183 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 112.9691 calculate D2E/DX2 analytically ! ! A26 A(4,5,8) 110.9003 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.6504 calculate D2E/DX2 analytically ! ! A28 A(6,5,8) 106.7514 calculate D2E/DX2 analytically ! ! A29 A(7,5,8) 107.1561 calculate D2E/DX2 analytically ! ! A30 A(3,10,11) 109.6547 calculate D2E/DX2 analytically ! ! A31 A(3,10,12) 111.0117 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 111.0472 calculate D2E/DX2 analytically ! ! A33 A(11,10,12) 108.5033 calculate D2E/DX2 analytically ! ! A34 A(11,10,13) 108.0928 calculate D2E/DX2 analytically ! ! A35 A(12,10,13) 108.4452 calculate D2E/DX2 analytically ! ! A36 A(3,14,15) 119.9125 calculate D2E/DX2 analytically ! ! A37 A(3,14,19) 121.3036 calculate D2E/DX2 analytically ! ! A38 A(15,14,19) 118.7752 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.7672 calculate D2E/DX2 analytically ! ! A40 A(14,15,24) 119.9895 calculate D2E/DX2 analytically ! ! A41 A(16,15,24) 119.242 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 120.645 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 119.9944 calculate D2E/DX2 analytically ! ! A44 A(17,16,23) 119.3603 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 118.0763 calculate D2E/DX2 analytically ! ! A46 A(16,17,22) 120.8639 calculate D2E/DX2 analytically ! ! A47 A(18,17,22) 121.0596 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 122.1417 calculate D2E/DX2 analytically ! ! A49 A(17,18,21) 119.0657 calculate D2E/DX2 analytically ! ! A50 A(19,18,21) 118.7926 calculate D2E/DX2 analytically ! ! A51 A(14,19,18) 119.5943 calculate D2E/DX2 analytically ! ! A52 A(14,19,20) 119.7992 calculate D2E/DX2 analytically ! ! A53 A(18,19,20) 120.6058 calculate D2E/DX2 analytically ! ! A54 A(1,25,26) 116.897 calculate D2E/DX2 analytically ! ! A55 A(1,25,30) 124.3997 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 118.6864 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.7767 calculate D2E/DX2 analytically ! ! A58 A(25,26,35) 119.9342 calculate D2E/DX2 analytically ! ! A59 A(27,26,35) 119.285 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 120.1521 calculate D2E/DX2 analytically ! ! A61 A(26,27,34) 119.6652 calculate D2E/DX2 analytically ! ! A62 A(28,27,34) 120.1808 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 119.4662 calculate D2E/DX2 analytically ! ! A64 A(27,28,33) 120.2641 calculate D2E/DX2 analytically ! ! A65 A(29,28,33) 120.2688 calculate D2E/DX2 analytically ! ! A66 A(28,29,30) 120.3739 calculate D2E/DX2 analytically ! ! A67 A(28,29,32) 120.1235 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 119.5025 calculate D2E/DX2 analytically ! ! A69 A(25,30,29) 120.5392 calculate D2E/DX2 analytically ! ! A70 A(25,30,31) 120.6726 calculate D2E/DX2 analytically ! ! A71 A(29,30,31) 118.7792 calculate D2E/DX2 analytically ! ! A72 A(1,36,37) 124.7872 calculate D2E/DX2 analytically ! ! A73 A(1,36,41) 117.9156 calculate D2E/DX2 analytically ! ! A74 A(37,36,41) 117.285 calculate D2E/DX2 analytically ! ! A75 A(36,37,38) 121.3312 calculate D2E/DX2 analytically ! ! A76 A(36,37,46) 119.7755 calculate D2E/DX2 analytically ! ! A77 A(38,37,46) 118.893 calculate D2E/DX2 analytically ! ! A78 A(37,38,39) 120.3911 calculate D2E/DX2 analytically ! ! A79 A(37,38,45) 119.5099 calculate D2E/DX2 analytically ! ! A80 A(39,38,45) 120.099 calculate D2E/DX2 analytically ! ! A81 A(38,39,40) 119.1495 calculate D2E/DX2 analytically ! ! A82 A(38,39,44) 120.4688 calculate D2E/DX2 analytically ! ! A83 A(40,39,44) 120.3817 calculate D2E/DX2 analytically ! ! A84 A(39,40,41) 120.088 calculate D2E/DX2 analytically ! ! A85 A(39,40,43) 120.1455 calculate D2E/DX2 analytically ! ! A86 A(41,40,43) 119.7665 calculate D2E/DX2 analytically ! ! A87 A(36,41,40) 121.7548 calculate D2E/DX2 analytically ! ! A88 A(36,41,42) 119.8975 calculate D2E/DX2 analytically ! ! A89 A(40,41,42) 118.3477 calculate D2E/DX2 analytically ! ! A90 A(1,47,48) 121.2091 calculate D2E/DX2 analytically ! ! A91 A(1,47,52) 120.5511 calculate D2E/DX2 analytically ! ! A92 A(48,47,52) 118.0083 calculate D2E/DX2 analytically ! ! A93 A(47,48,49) 120.9944 calculate D2E/DX2 analytically ! ! A94 A(47,48,57) 120.0822 calculate D2E/DX2 analytically ! ! A95 A(49,48,57) 118.9232 calculate D2E/DX2 analytically ! ! A96 A(48,49,50) 120.2652 calculate D2E/DX2 analytically ! ! A97 A(48,49,56) 119.542 calculate D2E/DX2 analytically ! ! A98 A(50,49,56) 120.1915 calculate D2E/DX2 analytically ! ! A99 A(49,50,51) 119.4237 calculate D2E/DX2 analytically ! ! A100 A(49,50,55) 120.3401 calculate D2E/DX2 analytically ! ! A101 A(51,50,55) 120.2336 calculate D2E/DX2 analytically ! ! A102 A(50,51,52) 120.1407 calculate D2E/DX2 analytically ! ! A103 A(50,51,54) 120.1916 calculate D2E/DX2 analytically ! ! A104 A(52,51,54) 119.6616 calculate D2E/DX2 analytically ! ! A105 A(47,52,51) 121.1037 calculate D2E/DX2 analytically ! ! A106 A(47,52,53) 120.4547 calculate D2E/DX2 analytically ! ! A107 A(51,52,53) 118.4407 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -2.1473 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,3) 88.5516 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,3) -178.2743 calculate D2E/DX2 analytically ! ! D4 D(47,1,2,3) -84.6017 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.993 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 124.4042 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) -107.4078 calculate D2E/DX2 analytically ! ! D8 D(25,1,4,3) -114.1799 calculate D2E/DX2 analytically ! ! D9 D(25,1,4,5) 8.2313 calculate D2E/DX2 analytically ! ! D10 D(25,1,4,9) 136.4193 calculate D2E/DX2 analytically ! ! D11 D(36,1,4,3) 14.524 calculate D2E/DX2 analytically ! ! D12 D(36,1,4,5) 136.9352 calculate D2E/DX2 analytically ! ! D13 D(36,1,4,9) -94.8768 calculate D2E/DX2 analytically ! ! D14 D(47,1,4,3) 132.699 calculate D2E/DX2 analytically ! ! D15 D(47,1,4,5) -104.8898 calculate D2E/DX2 analytically ! ! D16 D(47,1,4,9) 23.2982 calculate D2E/DX2 analytically ! ! D17 D(2,1,25,26) 18.8373 calculate D2E/DX2 analytically ! ! D18 D(2,1,25,30) -159.6389 calculate D2E/DX2 analytically ! ! D19 D(4,1,25,26) 95.2565 calculate D2E/DX2 analytically ! ! D20 D(4,1,25,30) -83.2197 calculate D2E/DX2 analytically ! ! D21 D(36,1,25,26) -70.6614 calculate D2E/DX2 analytically ! ! D22 D(36,1,25,30) 110.8624 calculate D2E/DX2 analytically ! ! D23 D(47,1,25,26) -166.7966 calculate D2E/DX2 analytically ! ! D24 D(47,1,25,30) 14.7273 calculate D2E/DX2 analytically ! ! D25 D(2,1,36,37) 15.5498 calculate D2E/DX2 analytically ! ! D26 D(2,1,36,41) -165.7555 calculate D2E/DX2 analytically ! ! D27 D(4,1,36,37) 3.4741 calculate D2E/DX2 analytically ! ! D28 D(4,1,36,41) -177.8313 calculate D2E/DX2 analytically ! ! D29 D(25,1,36,37) 132.6499 calculate D2E/DX2 analytically ! ! D30 D(25,1,36,41) -48.6554 calculate D2E/DX2 analytically ! ! D31 D(47,1,36,37) -114.7267 calculate D2E/DX2 analytically ! ! D32 D(47,1,36,41) 63.9679 calculate D2E/DX2 analytically ! ! D33 D(2,1,47,48) -57.0136 calculate D2E/DX2 analytically ! ! D34 D(2,1,47,52) 117.3475 calculate D2E/DX2 analytically ! ! D35 D(4,1,47,48) -130.3479 calculate D2E/DX2 analytically ! ! D36 D(4,1,47,52) 44.0132 calculate D2E/DX2 analytically ! ! D37 D(25,1,47,48) 129.5638 calculate D2E/DX2 analytically ! ! D38 D(25,1,47,52) -56.0751 calculate D2E/DX2 analytically ! ! D39 D(36,1,47,48) 33.6917 calculate D2E/DX2 analytically ! ! D40 D(36,1,47,52) -151.9472 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) 2.7046 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,10) -118.5982 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,14) 121.2489 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) -2.247 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -128.4198 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,9) 105.7509 calculate D2E/DX2 analytically ! ! D47 D(10,3,4,1) 112.5129 calculate D2E/DX2 analytically ! ! D48 D(10,3,4,5) -13.6599 calculate D2E/DX2 analytically ! ! D49 D(10,3,4,9) -139.4892 calculate D2E/DX2 analytically ! ! D50 D(14,3,4,1) -117.7825 calculate D2E/DX2 analytically ! ! D51 D(14,3,4,5) 116.0447 calculate D2E/DX2 analytically ! ! D52 D(14,3,4,9) -9.7846 calculate D2E/DX2 analytically ! ! D53 D(2,3,10,11) -61.5396 calculate D2E/DX2 analytically ! ! D54 D(2,3,10,12) 58.3402 calculate D2E/DX2 analytically ! ! D55 D(2,3,10,13) 179.0684 calculate D2E/DX2 analytically ! ! D56 D(4,3,10,11) -169.7552 calculate D2E/DX2 analytically ! ! D57 D(4,3,10,12) -49.8755 calculate D2E/DX2 analytically ! ! D58 D(4,3,10,13) 70.8527 calculate D2E/DX2 analytically ! ! D59 D(14,3,10,11) 58.6947 calculate D2E/DX2 analytically ! ! D60 D(14,3,10,12) 178.5745 calculate D2E/DX2 analytically ! ! D61 D(14,3,10,13) -60.6973 calculate D2E/DX2 analytically ! ! D62 D(2,3,14,15) -169.5232 calculate D2E/DX2 analytically ! ! D63 D(2,3,14,19) 11.5666 calculate D2E/DX2 analytically ! ! D64 D(4,3,14,15) -61.8837 calculate D2E/DX2 analytically ! ! D65 D(4,3,14,19) 119.2062 calculate D2E/DX2 analytically ! ! D66 D(10,3,14,15) 71.2056 calculate D2E/DX2 analytically ! ! D67 D(10,3,14,19) -107.7046 calculate D2E/DX2 analytically ! ! D68 D(1,4,5,6) -169.0705 calculate D2E/DX2 analytically ! ! D69 D(1,4,5,7) -47.9574 calculate D2E/DX2 analytically ! ! D70 D(1,4,5,8) 72.3601 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,6) -63.046 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,7) 58.0671 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,8) 178.3846 calculate D2E/DX2 analytically ! ! D74 D(9,4,5,6) 63.0766 calculate D2E/DX2 analytically ! ! D75 D(9,4,5,7) -175.8103 calculate D2E/DX2 analytically ! ! D76 D(9,4,5,8) -55.4928 calculate D2E/DX2 analytically ! ! D77 D(3,14,15,16) -179.0644 calculate D2E/DX2 analytically ! ! D78 D(3,14,15,24) 1.3383 calculate D2E/DX2 analytically ! ! D79 D(19,14,15,16) -0.1268 calculate D2E/DX2 analytically ! ! D80 D(19,14,15,24) -179.7241 calculate D2E/DX2 analytically ! ! D81 D(3,14,19,18) 179.0663 calculate D2E/DX2 analytically ! ! D82 D(3,14,19,20) -1.2194 calculate D2E/DX2 analytically ! ! D83 D(15,14,19,18) 0.1441 calculate D2E/DX2 analytically ! ! D84 D(15,14,19,20) 179.8583 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) 0.0481 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,23) -179.7474 calculate D2E/DX2 analytically ! ! D87 D(24,15,16,17) 179.6484 calculate D2E/DX2 analytically ! ! D88 D(24,15,16,23) -0.1471 calculate D2E/DX2 analytically ! ! D89 D(15,16,17,18) 0.0133 calculate D2E/DX2 analytically ! ! D90 D(15,16,17,22) -179.8565 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,18) 179.8101 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0597 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,19) 0.0059 calculate D2E/DX2 analytically ! ! D94 D(16,17,18,21) -179.9538 calculate D2E/DX2 analytically ! ! D95 D(22,17,18,19) 179.8755 calculate D2E/DX2 analytically ! ! D96 D(22,17,18,21) -0.0842 calculate D2E/DX2 analytically ! ! D97 D(17,18,19,14) -0.0861 calculate D2E/DX2 analytically ! ! D98 D(17,18,19,20) -179.798 calculate D2E/DX2 analytically ! ! D99 D(21,18,19,14) 179.8737 calculate D2E/DX2 analytically ! ! D100 D(21,18,19,20) 0.1618 calculate D2E/DX2 analytically ! ! D101 D(1,25,26,27) -177.9786 calculate D2E/DX2 analytically ! ! D102 D(1,25,26,35) 2.7651 calculate D2E/DX2 analytically ! ! D103 D(30,25,26,27) 0.5881 calculate D2E/DX2 analytically ! ! D104 D(30,25,26,35) -178.6681 calculate D2E/DX2 analytically ! ! D105 D(1,25,30,29) 178.4934 calculate D2E/DX2 analytically ! ! D106 D(1,25,30,31) -2.6124 calculate D2E/DX2 analytically ! ! D107 D(26,25,30,29) 0.0426 calculate D2E/DX2 analytically ! ! D108 D(26,25,30,31) 178.9367 calculate D2E/DX2 analytically ! ! D109 D(25,26,27,28) -0.6414 calculate D2E/DX2 analytically ! ! D110 D(25,26,27,34) 179.8639 calculate D2E/DX2 analytically ! ! D111 D(35,26,27,28) 178.6196 calculate D2E/DX2 analytically ! ! D112 D(35,26,27,34) -0.8751 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 0.0549 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -179.6006 calculate D2E/DX2 analytically ! ! D115 D(34,27,28,29) 179.547 calculate D2E/DX2 analytically ! ! D116 D(34,27,28,33) -0.1085 calculate D2E/DX2 analytically ! ! D117 D(27,28,29,30) 0.5731 calculate D2E/DX2 analytically ! ! D118 D(27,28,29,32) -179.3114 calculate D2E/DX2 analytically ! ! D119 D(33,28,29,30) -179.7714 calculate D2E/DX2 analytically ! ! D120 D(33,28,29,32) 0.3441 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,25) -0.6243 calculate D2E/DX2 analytically ! ! D122 D(28,29,30,31) -179.5392 calculate D2E/DX2 analytically ! ! D123 D(32,29,30,25) 179.2609 calculate D2E/DX2 analytically ! ! D124 D(32,29,30,31) 0.346 calculate D2E/DX2 analytically ! ! D125 D(1,36,37,38) 178.8444 calculate D2E/DX2 analytically ! ! D126 D(1,36,37,46) -1.3285 calculate D2E/DX2 analytically ! ! D127 D(41,36,37,38) 0.1422 calculate D2E/DX2 analytically ! ! D128 D(41,36,37,46) 179.9693 calculate D2E/DX2 analytically ! ! D129 D(1,36,41,40) -178.9651 calculate D2E/DX2 analytically ! ! D130 D(1,36,41,42) 0.9785 calculate D2E/DX2 analytically ! ! D131 D(37,36,41,40) -0.1713 calculate D2E/DX2 analytically ! ! D132 D(37,36,41,42) 179.7723 calculate D2E/DX2 analytically ! ! D133 D(36,37,38,39) -0.0182 calculate D2E/DX2 analytically ! ! D134 D(36,37,38,45) 179.9283 calculate D2E/DX2 analytically ! ! D135 D(46,37,38,39) -179.8468 calculate D2E/DX2 analytically ! ! D136 D(46,37,38,45) 0.0997 calculate D2E/DX2 analytically ! ! D137 D(37,38,39,40) -0.0825 calculate D2E/DX2 analytically ! ! D138 D(37,38,39,44) 179.8685 calculate D2E/DX2 analytically ! ! D139 D(45,38,39,40) 179.9713 calculate D2E/DX2 analytically ! ! D140 D(45,38,39,44) -0.0777 calculate D2E/DX2 analytically ! ! D141 D(38,39,40,41) 0.0544 calculate D2E/DX2 analytically ! ! D142 D(38,39,40,43) -179.9931 calculate D2E/DX2 analytically ! ! D143 D(44,39,40,41) -179.8967 calculate D2E/DX2 analytically ! ! D144 D(44,39,40,43) 0.0558 calculate D2E/DX2 analytically ! ! D145 D(39,40,41,36) 0.0757 calculate D2E/DX2 analytically ! ! D146 D(39,40,41,42) -179.8688 calculate D2E/DX2 analytically ! ! D147 D(43,40,41,36) -179.877 calculate D2E/DX2 analytically ! ! D148 D(43,40,41,42) 0.1785 calculate D2E/DX2 analytically ! ! D149 D(1,47,48,49) 175.2149 calculate D2E/DX2 analytically ! ! D150 D(1,47,48,57) -4.6368 calculate D2E/DX2 analytically ! ! D151 D(52,47,48,49) 0.7147 calculate D2E/DX2 analytically ! ! D152 D(52,47,48,57) -179.1369 calculate D2E/DX2 analytically ! ! D153 D(1,47,52,51) -177.1558 calculate D2E/DX2 analytically ! ! D154 D(1,47,52,53) 2.4764 calculate D2E/DX2 analytically ! ! D155 D(48,47,52,51) -2.6179 calculate D2E/DX2 analytically ! ! D156 D(48,47,52,53) 177.0143 calculate D2E/DX2 analytically ! ! D157 D(47,48,49,50) 1.3222 calculate D2E/DX2 analytically ! ! D158 D(47,48,49,56) -179.097 calculate D2E/DX2 analytically ! ! D159 D(57,48,49,50) -178.8245 calculate D2E/DX2 analytically ! ! D160 D(57,48,49,56) 0.7564 calculate D2E/DX2 analytically ! ! D161 D(48,49,50,51) -1.483 calculate D2E/DX2 analytically ! ! D162 D(48,49,50,55) 179.1066 calculate D2E/DX2 analytically ! ! D163 D(56,49,50,51) 178.9389 calculate D2E/DX2 analytically ! ! D164 D(56,49,50,55) -0.4715 calculate D2E/DX2 analytically ! ! D165 D(49,50,51,52) -0.3994 calculate D2E/DX2 analytically ! ! D166 D(49,50,51,54) -179.4896 calculate D2E/DX2 analytically ! ! D167 D(55,50,51,52) 179.0117 calculate D2E/DX2 analytically ! ! D168 D(55,50,51,54) -0.0785 calculate D2E/DX2 analytically ! ! D169 D(50,51,52,47) 2.4916 calculate D2E/DX2 analytically ! ! D170 D(50,51,52,53) -177.1478 calculate D2E/DX2 analytically ! ! D171 D(54,51,52,47) -178.4133 calculate D2E/DX2 analytically ! ! D172 D(54,51,52,53) 1.9472 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 C28H26BrOP Framework group C1[X(C28H26BrOP)] Deg. of freedom 165 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 15 0 1.225881 -0.138534 0.015292 2 8 0 -0.042914 -0.361021 -1.082914 3 6 0 -0.521104 -1.689516 -0.720560 4 6 0 0.435541 -1.917494 0.464585 5 6 0 1.252668 -3.200975 0.509177 6 1 0 0.603050 -4.080149 0.583230 7 1 0 1.887401 -3.331875 -0.367451 8 1 0 1.905291 -3.217150 1.384780 9 1 0 -0.114421 -1.816929 1.400347 10 6 0 -0.351714 -2.610916 -1.930438 11 1 0 -0.952686 -2.238744 -2.762436 12 1 0 0.690018 -2.651963 -2.247484 13 1 0 -0.682764 -3.624939 -1.700210 14 6 0 -1.991058 -1.623583 -0.321308 15 6 0 -2.602666 -2.731829 0.272305 16 6 0 -3.945268 -2.697950 0.625320 17 6 0 -4.711804 -1.557788 0.394056 18 6 0 -4.095591 -0.466624 -0.195646 19 6 0 -2.754965 -0.481042 -0.556082 20 1 0 -2.298886 0.385057 -1.011509 21 35 0 -5.129007 1.126159 -0.527425 22 1 0 -5.756972 -1.526724 0.669625 23 1 0 -4.405507 -3.562521 1.088381 24 1 0 -2.026456 -3.628322 0.467788 25 6 0 2.905379 -0.737667 -0.497455 26 6 0 3.110429 -0.952419 -1.863798 27 6 0 4.324999 -1.440909 -2.332940 28 6 0 5.360875 -1.710547 -1.443004 29 6 0 5.170001 -1.488536 -0.083600 30 6 0 3.948817 -1.011518 0.387619 31 1 0 3.831038 -0.840864 1.449196 32 1 0 5.972936 -1.684235 0.617464 33 1 0 6.310039 -2.085047 -1.807198 34 1 0 4.463599 -1.602739 -3.395460 35 1 0 2.321280 -0.726034 -2.571209 36 6 0 1.477567 1.615149 -0.744336 37 6 0 0.548468 2.274055 -1.555601 38 6 0 0.795863 3.555906 -2.048621 39 6 0 1.981796 4.210728 -1.740432 40 6 0 2.919214 3.572030 -0.931980 41 6 0 2.664560 2.295351 -0.444601 42 1 0 3.412506 1.825658 0.183681 43 1 0 3.850007 4.068135 -0.681241 44 1 0 2.176157 5.205434 -2.124391 45 1 0 0.055242 4.038908 -2.676215 46 1 0 -0.380104 1.786593 -1.812312 47 6 0 1.204090 0.479687 1.785144 48 6 0 0.667682 1.728706 2.109312 49 6 0 0.563532 2.142374 3.435345 50 6 0 1.019809 1.324624 4.461976 51 6 0 1.553400 0.075375 4.155695 52 6 0 1.619835 -0.350133 2.834449 53 1 0 1.995958 -1.343642 2.631578 54 1 0 1.905296 -0.575818 4.947141 55 1 0 0.952590 1.651311 5.492851 56 1 0 0.130280 3.109677 3.660810 57 1 0 0.323317 2.390319 1.326563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670657 0.0814269 0.0761508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1091 symmetry adapted cartesian basis functions of A symmetry. There are 1027 symmetry adapted basis functions of A symmetry. 1027 basis functions, 1582 primitive gaussians, 1091 cartesian basis functions 126 alpha electrons 126 beta electrons nuclear repulsion energy 3764.6211647498 Hartrees. NAtoms= 57 NActive= 57 NUniq= 57 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 57. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.21D-06 NBF= 1027 NBsUse= 1018 1.00D-06 EigRej= 8.92D-07 NBFU= 1018 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409570/Gau-83604.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1880 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1886 1867. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -4073.67526506 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1018 NBasis= 1027 NAE= 126 NBE= 126 NFC= 0 NFV= 0 NROrb= 1018 NOA= 126 NOB= 126 NVA= 892 NVB= 892 **** Warning!!: The largest alpha MO coefficient is 0.12609564D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 58 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 4.22D+02 5.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 7.51D+01 1.14D+00. 171 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 6.80D-01 5.31D-02. 171 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 5.13D-03 5.19D-03. 171 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 1.83D-05 3.19D-04. 165 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 4.19D-08 1.69D-05. 56 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 7.12D-11 6.55D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 1.12D-13 2.65D-08. 1 vectors produced by pass 8 Test12= 1.12D-13 1.00D-09 XBig12= 2.29D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1080 with 174 vectors. Isotropic polarizability for W= 0.000000 493.38 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82204 -77.13446 -62.47625 -56.29603 -56.29224 Alpha occ. eigenvalues -- -56.29214 -19.13032 -10.23967 -10.23618 -10.19413 Alpha occ. eigenvalues -- -10.18989 -10.18920 -10.18796 -10.18716 -10.18588 Alpha occ. eigenvalues -- -10.18540 -10.18352 -10.18284 -10.18282 -10.18273 Alpha occ. eigenvalues -- -10.18246 -10.18190 -10.18166 -10.18138 -10.18058 Alpha occ. eigenvalues -- -10.18050 -10.17323 -10.17248 -10.17170 -10.17097 Alpha occ. eigenvalues -- -10.16951 -10.16888 -10.16407 -10.16304 -10.16137 Alpha occ. eigenvalues -- -8.69460 -6.61517 -6.52541 -6.51330 -6.51301 Alpha occ. eigenvalues -- -4.77827 -4.77749 -4.77434 -2.63583 -2.63229 Alpha occ. eigenvalues -- -2.63213 -2.62245 -2.62243 -1.03836 -0.88473 Alpha occ. eigenvalues -- -0.87167 -0.86659 -0.85551 -0.81912 -0.79267 Alpha occ. eigenvalues -- -0.78424 -0.76200 -0.75889 -0.75745 -0.75541 Alpha occ. eigenvalues -- -0.74596 -0.74263 -0.73599 -0.72489 -0.66703 Alpha occ. eigenvalues -- -0.65978 -0.62156 -0.61678 -0.61563 -0.61235 Alpha occ. eigenvalues -- -0.60846 -0.60330 -0.59838 -0.57773 -0.54293 Alpha occ. eigenvalues -- -0.53286 -0.52967 -0.51649 -0.50990 -0.49119 Alpha occ. eigenvalues -- -0.48306 -0.47081 -0.46628 -0.46345 -0.46044 Alpha occ. eigenvalues -- -0.45691 -0.45136 -0.44829 -0.44753 -0.44628 Alpha occ. eigenvalues -- -0.43329 -0.43036 -0.42712 -0.42215 -0.42076 Alpha occ. eigenvalues -- -0.41723 -0.41129 -0.40259 -0.39253 -0.39098 Alpha occ. eigenvalues -- -0.38794 -0.38460 -0.37875 -0.37516 -0.36890 Alpha occ. eigenvalues -- -0.36680 -0.36106 -0.35689 -0.35416 -0.34905 Alpha occ. eigenvalues -- -0.34513 -0.34139 -0.32700 -0.31954 -0.31335 Alpha occ. eigenvalues -- -0.30066 -0.29567 -0.27534 -0.26917 -0.26710 Alpha occ. eigenvalues -- -0.26580 -0.26507 -0.25597 -0.25279 -0.24518 Alpha occ. eigenvalues -- -0.22976 Alpha virt. eigenvalues -- -0.04149 -0.03381 -0.02947 -0.02798 -0.02396 Alpha virt. eigenvalues -- -0.02342 -0.01916 -0.01820 -0.00742 -0.00567 Alpha virt. eigenvalues -- 0.00358 0.00642 0.00795 0.01759 0.01950 Alpha virt. eigenvalues -- 0.02344 0.02781 0.03090 0.03197 0.03522 Alpha virt. eigenvalues -- 0.03900 0.04090 0.04633 0.04742 0.04784 Alpha virt. eigenvalues -- 0.05165 0.05496 0.05865 0.06106 0.06215 Alpha virt. eigenvalues -- 0.06537 0.07072 0.07288 0.07503 0.07671 Alpha virt. eigenvalues -- 0.07982 0.08144 0.08312 0.08480 0.08817 Alpha virt. eigenvalues -- 0.09088 0.09280 0.09612 0.09638 0.09886 Alpha virt. eigenvalues -- 0.10092 0.10321 0.10888 0.11299 0.11406 Alpha virt. eigenvalues -- 0.11440 0.11837 0.11918 0.12248 0.12354 Alpha virt. eigenvalues -- 0.12480 0.12687 0.13011 0.13250 0.13477 Alpha virt. eigenvalues -- 0.13656 0.13839 0.14167 0.14579 0.14777 Alpha virt. eigenvalues -- 0.14949 0.15219 0.15546 0.15575 0.15965 Alpha virt. eigenvalues -- 0.16135 0.16242 0.16420 0.16649 0.16910 Alpha virt. eigenvalues -- 0.17207 0.17416 0.17607 0.17651 0.17798 Alpha virt. eigenvalues -- 0.18048 0.18300 0.18428 0.18664 0.18784 Alpha virt. eigenvalues -- 0.18929 0.19071 0.19267 0.19501 0.19640 Alpha virt. eigenvalues -- 0.19780 0.19967 0.20063 0.20293 0.20617 Alpha virt. eigenvalues -- 0.20727 0.20764 0.20986 0.21200 0.21628 Alpha virt. eigenvalues -- 0.21720 0.21787 0.22076 0.22327 0.22463 Alpha virt. eigenvalues -- 0.22751 0.22803 0.23162 0.23302 0.23516 Alpha virt. eigenvalues -- 0.23675 0.23753 0.24199 0.24413 0.24663 Alpha virt. eigenvalues -- 0.24854 0.25171 0.25247 0.25313 0.25409 Alpha virt. eigenvalues -- 0.25633 0.26215 0.26247 0.26680 0.26798 Alpha virt. eigenvalues -- 0.26946 0.27247 0.27349 0.27597 0.27780 Alpha virt. eigenvalues -- 0.27948 0.28253 0.28395 0.28659 0.28790 Alpha virt. eigenvalues -- 0.28964 0.29432 0.29444 0.29659 0.30035 Alpha virt. eigenvalues -- 0.30222 0.30504 0.30599 0.31051 0.31293 Alpha virt. eigenvalues -- 0.31723 0.31869 0.32001 0.32162 0.32548 Alpha virt. eigenvalues -- 0.32947 0.32988 0.33189 0.33581 0.34011 Alpha virt. eigenvalues -- 0.34563 0.34784 0.34957 0.35244 0.35455 Alpha virt. eigenvalues -- 0.35745 0.35936 0.36514 0.36773 0.37133 Alpha virt. eigenvalues -- 0.37480 0.37641 0.37916 0.38329 0.38808 Alpha virt. eigenvalues -- 0.39131 0.39965 0.40496 0.40995 0.41176 Alpha virt. eigenvalues -- 0.41399 0.41944 0.42666 0.43260 0.43581 Alpha virt. eigenvalues -- 0.43740 0.44279 0.44756 0.45145 0.45840 Alpha virt. eigenvalues -- 0.46412 0.46973 0.47478 0.47909 0.48108 Alpha virt. eigenvalues -- 0.48802 0.49340 0.49704 0.49870 0.50401 Alpha virt. eigenvalues -- 0.50861 0.51079 0.51214 0.51705 0.51805 Alpha virt. eigenvalues -- 0.51916 0.52367 0.52411 0.52844 0.52954 Alpha virt. eigenvalues -- 0.53248 0.53483 0.53790 0.54175 0.54434 Alpha virt. eigenvalues -- 0.54885 0.55305 0.55605 0.56023 0.56273 Alpha virt. eigenvalues -- 0.56736 0.57053 0.57312 0.57689 0.57767 Alpha virt. eigenvalues -- 0.58265 0.58816 0.59214 0.59627 0.59710 Alpha virt. eigenvalues -- 0.60157 0.60333 0.60746 0.60935 0.61081 Alpha virt. eigenvalues -- 0.61666 0.61890 0.62072 0.62310 0.62519 Alpha virt. eigenvalues -- 0.63133 0.63663 0.64043 0.64269 0.64525 Alpha virt. eigenvalues -- 0.64665 0.64848 0.64979 0.65406 0.65612 Alpha virt. eigenvalues -- 0.65834 0.66090 0.66504 0.66796 0.66897 Alpha virt. eigenvalues -- 0.67111 0.67237 0.67568 0.67608 0.68041 Alpha virt. eigenvalues -- 0.68402 0.68516 0.68933 0.69107 0.69430 Alpha virt. eigenvalues -- 0.69788 0.69972 0.70398 0.70689 0.71266 Alpha virt. eigenvalues -- 0.71480 0.71678 0.71977 0.72004 0.72701 Alpha virt. eigenvalues -- 0.72868 0.73074 0.73520 0.73771 0.74028 Alpha virt. eigenvalues -- 0.74251 0.74598 0.75183 0.75210 0.75436 Alpha virt. eigenvalues -- 0.75911 0.76303 0.77034 0.77094 0.77410 Alpha virt. eigenvalues -- 0.77588 0.77800 0.78359 0.78567 0.78866 Alpha virt. eigenvalues -- 0.79292 0.79549 0.79675 0.80064 0.80164 Alpha virt. eigenvalues -- 0.80367 0.80699 0.80759 0.81100 0.81285 Alpha virt. eigenvalues -- 0.81422 0.81752 0.82145 0.82252 0.82472 Alpha virt. eigenvalues -- 0.82742 0.83304 0.83478 0.83801 0.84087 Alpha virt. eigenvalues -- 0.84219 0.84358 0.84718 0.84929 0.85011 Alpha virt. eigenvalues -- 0.85642 0.86062 0.86245 0.86495 0.86988 Alpha virt. eigenvalues -- 0.87136 0.87358 0.87764 0.88378 0.89006 Alpha virt. eigenvalues -- 0.89600 0.89902 0.90256 0.90544 0.90958 Alpha virt. eigenvalues -- 0.91498 0.92656 0.93280 0.93823 0.94075 Alpha virt. eigenvalues -- 0.94547 0.94715 0.95503 0.95789 0.96726 Alpha virt. eigenvalues -- 0.97132 0.97840 0.98812 0.99223 0.99809 Alpha virt. eigenvalues -- 1.00481 1.01319 1.01991 1.02438 1.02613 Alpha virt. eigenvalues -- 1.03439 1.03841 1.04594 1.05156 1.05620 Alpha virt. eigenvalues -- 1.05667 1.06238 1.07722 1.07931 1.08022 Alpha virt. eigenvalues -- 1.09713 1.09886 1.10076 1.10519 1.11836 Alpha virt. eigenvalues -- 1.12546 1.13235 1.14409 1.14714 1.15251 Alpha virt. eigenvalues -- 1.15726 1.16577 1.17229 1.17400 1.17778 Alpha virt. eigenvalues -- 1.18125 1.18758 1.19117 1.19411 1.20548 Alpha virt. eigenvalues -- 1.20896 1.21208 1.22463 1.22656 1.23341 Alpha virt. eigenvalues -- 1.23926 1.24497 1.24857 1.25419 1.25613 Alpha virt. eigenvalues -- 1.25822 1.26009 1.27176 1.27771 1.28829 Alpha virt. eigenvalues -- 1.29182 1.29459 1.30550 1.30610 1.31155 Alpha virt. eigenvalues -- 1.31559 1.32013 1.32411 1.32479 1.32998 Alpha virt. eigenvalues -- 1.33128 1.33541 1.33778 1.34596 1.34900 Alpha virt. eigenvalues -- 1.35239 1.35508 1.35763 1.36063 1.36276 Alpha virt. eigenvalues -- 1.36679 1.37208 1.37363 1.37801 1.38215 Alpha virt. eigenvalues -- 1.38762 1.39296 1.39505 1.40075 1.40192 Alpha virt. eigenvalues -- 1.40734 1.41587 1.41963 1.42555 1.42684 Alpha virt. eigenvalues -- 1.43612 1.44384 1.44980 1.46566 1.47033 Alpha virt. eigenvalues -- 1.47826 1.48530 1.49331 1.49873 1.50107 Alpha virt. eigenvalues -- 1.50648 1.51230 1.52246 1.52639 1.53759 Alpha virt. eigenvalues -- 1.54028 1.54731 1.55300 1.55985 1.56247 Alpha virt. eigenvalues -- 1.56809 1.57127 1.57402 1.57447 1.57852 Alpha virt. eigenvalues -- 1.58494 1.58672 1.59588 1.60223 1.60606 Alpha virt. eigenvalues -- 1.61192 1.61355 1.61735 1.62395 1.63943 Alpha virt. eigenvalues -- 1.64133 1.64632 1.65139 1.65768 1.66977 Alpha virt. eigenvalues -- 1.67231 1.68018 1.68940 1.69264 1.69639 Alpha virt. eigenvalues -- 1.70809 1.72032 1.73183 1.73282 1.74082 Alpha virt. eigenvalues -- 1.75565 1.76089 1.78531 1.79276 1.79909 Alpha virt. eigenvalues -- 1.80310 1.81061 1.81756 1.82456 1.83365 Alpha virt. eigenvalues -- 1.84777 1.86085 1.86284 1.86383 1.87673 Alpha virt. eigenvalues -- 1.88693 1.89465 1.89768 1.90787 1.91657 Alpha virt. eigenvalues -- 1.92408 1.93178 1.94021 1.95607 1.95912 Alpha virt. eigenvalues -- 1.96637 1.99076 1.99883 2.00184 2.01113 Alpha virt. eigenvalues -- 2.01475 2.01971 2.03145 2.03276 2.03866 Alpha virt. eigenvalues -- 2.05566 2.05839 2.08892 2.09873 2.11674 Alpha virt. eigenvalues -- 2.13070 2.13539 2.13883 2.15420 2.16544 Alpha virt. eigenvalues -- 2.17153 2.18379 2.19419 2.21780 2.23520 Alpha virt. eigenvalues -- 2.25205 2.25847 2.26113 2.26832 2.27939 Alpha virt. eigenvalues -- 2.28696 2.29456 2.31112 2.31642 2.33645 Alpha virt. eigenvalues -- 2.33890 2.34424 2.35079 2.35667 2.37118 Alpha virt. eigenvalues -- 2.38678 2.38816 2.39238 2.40511 2.41054 Alpha virt. eigenvalues -- 2.42768 2.44807 2.46104 2.46251 2.47570 Alpha virt. eigenvalues -- 2.47942 2.48743 2.50778 2.51994 2.52499 Alpha virt. eigenvalues -- 2.53907 2.54862 2.55849 2.57422 2.58314 Alpha virt. eigenvalues -- 2.59219 2.59986 2.61294 2.62702 2.65372 Alpha virt. eigenvalues -- 2.65873 2.66855 2.66937 2.67380 2.67573 Alpha virt. eigenvalues -- 2.69170 2.69780 2.71116 2.72315 2.73007 Alpha virt. eigenvalues -- 2.73156 2.73325 2.74398 2.75442 2.75653 Alpha virt. eigenvalues -- 2.76046 2.76240 2.77135 2.77461 2.77603 Alpha virt. eigenvalues -- 2.77961 2.79152 2.79505 2.80242 2.80691 Alpha virt. eigenvalues -- 2.81167 2.82203 2.84300 2.84775 2.85103 Alpha virt. eigenvalues -- 2.85359 2.85525 2.85679 2.86190 2.86352 Alpha virt. eigenvalues -- 2.87195 2.88035 2.89488 2.89933 2.90573 Alpha virt. eigenvalues -- 2.91428 2.92025 2.92748 2.93234 2.93672 Alpha virt. eigenvalues -- 2.94431 2.95065 2.95204 2.95431 2.96095 Alpha virt. eigenvalues -- 2.96998 2.98435 2.98978 2.99164 3.00492 Alpha virt. eigenvalues -- 3.01748 3.01863 3.02715 3.04103 3.06040 Alpha virt. eigenvalues -- 3.06379 3.08232 3.09009 3.10395 3.12039 Alpha virt. eigenvalues -- 3.12975 3.13249 3.13319 3.13942 3.14155 Alpha virt. eigenvalues -- 3.14359 3.15216 3.15795 3.16247 3.17012 Alpha virt. eigenvalues -- 3.18370 3.18535 3.20106 3.21045 3.21329 Alpha virt. eigenvalues -- 3.22294 3.22664 3.23211 3.23979 3.24293 Alpha virt. eigenvalues -- 3.25085 3.25613 3.25848 3.26773 3.28342 Alpha virt. eigenvalues -- 3.29003 3.29509 3.30179 3.30288 3.31067 Alpha virt. eigenvalues -- 3.31401 3.32437 3.32879 3.33291 3.33809 Alpha virt. eigenvalues -- 3.34334 3.34696 3.35154 3.35882 3.36300 Alpha virt. eigenvalues -- 3.36385 3.37499 3.37660 3.37931 3.38243 Alpha virt. eigenvalues -- 3.38909 3.39070 3.39847 3.40384 3.40937 Alpha virt. eigenvalues -- 3.41405 3.42078 3.42738 3.43549 3.44132 Alpha virt. eigenvalues -- 3.45313 3.46222 3.46907 3.47380 3.48132 Alpha virt. eigenvalues -- 3.49121 3.49583 3.50280 3.50919 3.51070 Alpha virt. eigenvalues -- 3.51883 3.52432 3.52626 3.53315 3.53938 Alpha virt. eigenvalues -- 3.54994 3.55176 3.55812 3.56264 3.57137 Alpha virt. eigenvalues -- 3.57555 3.58036 3.58342 3.59043 3.59338 Alpha virt. eigenvalues -- 3.59902 3.59975 3.60426 3.60596 3.60744 Alpha virt. eigenvalues -- 3.61613 3.62218 3.62696 3.63000 3.63551 Alpha virt. eigenvalues -- 3.63873 3.64802 3.65196 3.65310 3.66551 Alpha virt. eigenvalues -- 3.67060 3.67387 3.67726 3.68743 3.68962 Alpha virt. eigenvalues -- 3.70550 3.70684 3.71285 3.72018 3.72576 Alpha virt. eigenvalues -- 3.72912 3.73330 3.73632 3.74930 3.75461 Alpha virt. eigenvalues -- 3.75984 3.76337 3.76655 3.77593 3.77738 Alpha virt. eigenvalues -- 3.78409 3.78552 3.79029 3.79217 3.79495 Alpha virt. eigenvalues -- 3.80666 3.80933 3.82090 3.83157 3.83447 Alpha virt. eigenvalues -- 3.84184 3.84433 3.85576 3.87688 3.88120 Alpha virt. eigenvalues -- 3.88544 3.88832 3.89977 3.90509 3.90806 Alpha virt. eigenvalues -- 3.91298 3.91903 3.92271 3.92811 3.93655 Alpha virt. eigenvalues -- 3.93827 3.94225 3.95019 3.95559 3.96270 Alpha virt. eigenvalues -- 3.96457 3.97091 3.97301 3.97910 3.98279 Alpha virt. eigenvalues -- 3.98685 3.99337 3.99962 4.01531 4.01724 Alpha virt. eigenvalues -- 4.02049 4.03335 4.04504 4.05136 4.05892 Alpha virt. eigenvalues -- 4.09529 4.10313 4.13222 4.13443 4.15346 Alpha virt. eigenvalues -- 4.16763 4.18321 4.22336 4.23423 4.25757 Alpha virt. eigenvalues -- 4.26738 4.28274 4.31220 4.33502 4.37251 Alpha virt. eigenvalues -- 4.44699 4.47364 4.47590 4.48510 4.51000 Alpha virt. eigenvalues -- 4.53833 4.54507 4.54733 4.57844 4.64174 Alpha virt. eigenvalues -- 4.64674 4.65480 4.66715 4.67939 4.79272 Alpha virt. eigenvalues -- 4.82122 4.83678 4.84532 4.85429 4.85754 Alpha virt. eigenvalues -- 4.86445 4.88207 5.27397 5.27797 5.28278 Alpha virt. eigenvalues -- 5.28961 5.32680 5.48434 5.74969 6.22014 Alpha virt. eigenvalues -- 6.25623 6.26475 6.41780 6.44212 6.99032 Alpha virt. eigenvalues -- 7.04703 7.12696 7.18465 7.20556 7.48335 Alpha virt. eigenvalues -- 7.57659 7.69509 7.83207 7.88534 14.47851 Alpha virt. eigenvalues -- 14.55934 14.62088 23.66411 23.71240 23.74335 Alpha virt. eigenvalues -- 23.76253 23.89846 24.00011 24.00411 24.00570 Alpha virt. eigenvalues -- 24.01171 24.01385 24.01819 24.02584 24.02896 Alpha virt. eigenvalues -- 24.04153 24.05907 24.07222 24.09405 24.10199 Alpha virt. eigenvalues -- 24.10871 24.10995 24.11348 24.12689 24.12850 Alpha virt. eigenvalues -- 24.13652 24.13696 24.14804 24.16096 24.19954 Alpha virt. eigenvalues -- 48.13088 50.15660 163.99883 289.78406 289.90468 Alpha virt. eigenvalues -- 290.107521020.97447 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.781921 2 O -0.260947 3 C 0.457602 4 C -0.003189 5 C -0.593433 6 H 0.132441 7 H 0.143792 8 H 0.140307 9 H 0.137658 10 C -0.678107 11 H 0.152611 12 H 0.146863 13 H 0.150745 14 C 0.422548 15 C -0.558847 16 C -0.205457 17 C -0.398714 18 C 0.452306 19 C -0.270001 20 H 0.149154 21 Br -0.074935 22 H 0.129851 23 H 0.107514 24 H 0.114247 25 C 0.997340 26 C -0.454394 27 C -0.577078 28 C -0.093385 29 C -0.381589 30 C -0.317386 31 H 0.137355 32 H 0.102865 33 H 0.103677 34 H 0.104296 35 H 0.150241 36 C 0.671932 37 C -0.271320 38 C -0.558669 39 C -0.089631 40 C -0.309431 41 C -0.320235 42 H 0.125595 43 H 0.097098 44 H 0.098043 45 H 0.097480 46 H 0.125515 47 C 0.433817 48 C -0.163430 49 C -0.159590 50 C 0.013224 51 C -0.420980 52 C -0.299481 53 H 0.130657 54 H 0.103335 55 H 0.104228 56 H 0.103692 57 H 0.140277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.781921 2 O -0.260947 3 C 0.457602 4 C 0.134470 5 C -0.176892 10 C -0.227888 14 C 0.422548 15 C -0.444600 16 C -0.097943 17 C -0.268863 18 C 0.452306 19 C -0.120847 21 Br -0.074935 25 C 0.997340 26 C -0.304153 27 C -0.472782 28 C 0.010292 29 C -0.278725 30 C -0.180031 36 C 0.671932 37 C -0.145806 38 C -0.461189 39 C 0.008412 40 C -0.212333 41 C -0.194640 47 C 0.433817 48 C -0.023153 49 C -0.055898 50 C 0.117452 51 C -0.317645 52 C -0.168824 APT charges: 1 1 P 2.625260 2 O -1.226957 3 C 0.563459 4 C -0.312864 5 C 0.033801 6 H -0.055649 7 H -0.008971 8 H -0.010542 9 H -0.044147 10 C -0.056635 11 H -0.003819 12 H -0.011092 13 H -0.003156 14 C 0.077935 15 C -0.144799 16 C 0.038957 17 C -0.237778 18 C 0.544023 19 C -0.274038 20 H 0.120708 21 Br -0.351700 22 H 0.075351 23 H 0.028323 24 H 0.056235 25 C -0.350707 26 C -0.121512 27 C -0.009376 28 C -0.056949 29 C -0.015948 30 C -0.090966 31 H 0.064823 32 H 0.028094 33 H 0.036028 34 H 0.028498 35 H 0.071474 36 C -0.409661 37 C -0.071657 38 C -0.037977 39 C -0.055248 40 C -0.029406 41 C -0.111756 42 H 0.056124 43 H 0.021919 44 H 0.029376 45 H 0.018948 46 H 0.067088 47 C -0.445624 48 C -0.081030 49 C -0.039424 50 C -0.033614 51 C -0.052241 52 C -0.064264 53 H 0.060818 54 H 0.029031 55 H 0.036200 56 H 0.030196 57 H 0.076837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.625260 2 O -1.226957 3 C 0.563459 4 C -0.357011 5 C -0.041360 10 C -0.074702 14 C 0.077935 15 C -0.088564 16 C 0.067280 17 C -0.162427 18 C 0.544023 19 C -0.153330 21 Br -0.351700 25 C -0.350707 26 C -0.050038 27 C 0.019122 28 C -0.020921 29 C 0.012146 30 C -0.026143 36 C -0.409661 37 C -0.004569 38 C -0.019029 39 C -0.025872 40 C -0.007487 41 C -0.055632 47 C -0.445624 48 C -0.004193 49 C -0.009228 50 C 0.002585 51 C -0.023210 52 C -0.003446 Electronic spatial extent (au): = 15164.9864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9466 Y= -3.2630 Z= 2.1952 Tot= 4.9141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.8155 YY= -191.1065 ZZ= -193.1677 XY= 1.4844 XZ= -0.7807 YZ= -0.7043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7856 YY= 3.9234 ZZ= 1.8622 XY= 1.4844 XZ= -0.7807 YZ= -0.7043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.3570 YYY= 41.3575 ZZZ= 24.0264 XYY= -70.4555 XXY= -51.8742 XXZ= 11.2672 XZZ= -26.2905 YZZ= 11.4730 YYZ= -5.2299 XYZ= 13.0680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10595.8242 YYYY= -4758.3416 ZZZZ= -3471.4048 XXXY= -220.8762 XXXZ= -87.0177 YYYX= -44.0314 YYYZ= -124.7831 ZZZX= 141.0515 ZZZY= 73.8827 XXYY= -2520.6720 XXZZ= -2446.1459 YYZZ= -1387.5152 XXYZ= -41.6888 YYXZ= -24.9713 ZZXY= -155.3842 N-N= 3.764621164750D+03 E-N=-1.718457461940D+04 KE= 4.065205329267D+03 Exact polarizability: 517.665 -42.417 503.785 -4.325 -21.622 458.698 Approx polarizability: 600.314 -52.710 605.533 12.239 -35.464 565.080 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7099 -0.0076 -0.0060 0.0013 2.0512 5.0139 Low frequencies --- 9.1171 22.6765 25.1629 Diagonal vibrational polarizability: 57.2974981 54.2094333 57.3852965 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 -- 9.1002 22.6557 25.1615 Red. masses -- 8.6865 4.9327 6.8559 Frc consts -- 0.0004 0.0015 0.0026 IR Inten -- 0.0855 0.1724 0.0200 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.04 0.01 -0.03 -0.02 -0.02 -0.04 0.00 2 8 0.01 -0.02 -0.06 0.01 -0.03 -0.01 0.03 -0.10 -0.05 3 6 0.01 -0.03 -0.06 -0.01 -0.02 0.00 0.01 -0.08 -0.00 4 6 0.00 -0.02 -0.05 0.04 -0.04 -0.03 -0.01 -0.04 0.02 5 6 0.01 -0.01 -0.04 0.06 -0.03 -0.10 0.02 -0.02 0.06 6 1 0.02 -0.02 -0.05 0.08 -0.05 -0.09 0.03 -0.03 0.06 7 1 0.02 -0.01 -0.04 0.03 -0.00 -0.13 0.04 -0.02 0.08 8 1 0.00 -0.00 -0.04 0.10 -0.04 -0.13 -0.00 0.00 0.08 9 1 -0.01 -0.03 -0.06 0.07 -0.08 -0.01 -0.03 -0.03 0.01 10 6 0.03 -0.02 -0.06 -0.08 -0.02 -0.00 0.02 -0.13 0.04 11 1 0.04 -0.03 -0.07 -0.11 -0.01 0.02 0.04 -0.16 0.02 12 1 0.04 -0.01 -0.05 -0.10 -0.05 -0.05 0.02 -0.16 0.06 13 1 0.04 -0.03 -0.07 -0.09 -0.02 0.01 0.01 -0.12 0.08 14 6 0.01 -0.03 -0.07 0.01 0.02 0.06 0.01 -0.04 -0.02 15 6 -0.01 -0.07 -0.16 0.03 0.07 0.18 -0.04 -0.02 -0.03 16 6 -0.01 -0.08 -0.15 0.04 0.11 0.23 -0.04 0.02 -0.04 17 6 0.02 -0.04 -0.05 0.04 0.10 0.16 0.01 0.06 -0.04 18 6 0.04 -0.00 0.04 0.02 0.04 0.05 0.05 0.04 -0.03 19 6 0.03 0.00 0.04 0.01 0.00 -0.00 0.05 -0.01 -0.02 20 1 0.05 0.03 0.11 -0.00 -0.04 -0.09 0.09 -0.03 -0.01 21 35 0.07 0.05 0.19 0.02 0.02 -0.04 0.12 0.09 -0.02 22 1 0.02 -0.04 -0.04 0.05 0.13 0.20 0.00 0.09 -0.05 23 1 -0.02 -0.11 -0.22 0.05 0.15 0.31 -0.07 0.04 -0.05 24 1 -0.03 -0.10 -0.24 0.03 0.08 0.22 -0.07 -0.05 -0.03 25 6 0.01 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 26 6 0.06 -0.01 0.03 0.01 -0.01 -0.02 -0.02 -0.06 0.02 27 6 0.08 -0.00 0.07 0.02 0.02 -0.02 0.00 -0.03 0.03 28 6 0.05 0.02 0.11 0.04 0.07 -0.03 0.02 0.06 0.03 29 6 0.01 0.03 0.10 0.05 0.09 -0.03 0.03 0.11 0.02 30 6 -0.01 0.02 0.05 0.04 0.06 -0.03 0.01 0.08 0.01 31 1 -0.05 0.03 0.05 0.04 0.08 -0.03 0.02 0.13 0.01 32 1 -0.01 0.05 0.13 0.06 0.13 -0.03 0.04 0.18 0.02 33 1 0.07 0.03 0.14 0.05 0.10 -0.03 0.03 0.08 0.04 34 1 0.11 -0.01 0.08 0.02 0.00 -0.02 -0.00 -0.08 0.04 35 1 0.08 -0.03 -0.00 -0.01 -0.06 -0.01 -0.04 -0.13 0.02 36 6 0.00 -0.02 -0.06 -0.00 -0.02 -0.00 -0.09 -0.03 -0.00 37 6 0.05 -0.05 -0.13 0.03 -0.05 -0.07 -0.18 -0.03 0.09 38 6 0.06 -0.06 -0.15 0.04 -0.04 -0.06 -0.26 -0.01 0.11 39 6 0.03 -0.03 -0.08 -0.00 -0.01 0.02 -0.25 0.01 0.02 40 6 -0.01 -0.00 -0.01 -0.04 0.02 0.08 -0.16 0.01 -0.08 41 6 -0.02 0.00 0.00 -0.04 0.01 0.07 -0.09 -0.01 -0.09 42 1 -0.06 0.03 0.06 -0.07 0.04 0.12 -0.02 0.00 -0.16 43 1 -0.03 0.01 0.04 -0.07 0.04 0.14 -0.15 0.03 -0.14 44 1 0.05 -0.04 -0.09 -0.00 -0.01 0.02 -0.31 0.03 0.03 45 1 0.10 -0.08 -0.21 0.07 -0.07 -0.11 -0.33 -0.02 0.18 46 1 0.07 -0.07 -0.18 0.06 -0.07 -0.13 -0.19 -0.05 0.16 47 6 -0.08 0.01 -0.05 -0.03 -0.05 -0.02 -0.00 -0.03 0.00 48 6 -0.13 -0.00 -0.09 -0.12 -0.08 -0.02 0.02 -0.02 0.02 49 6 -0.19 0.01 -0.10 -0.17 -0.11 -0.01 0.05 -0.02 0.02 50 6 -0.21 0.04 -0.07 -0.13 -0.09 -0.01 0.06 -0.03 0.01 51 6 -0.16 0.05 -0.03 -0.04 -0.05 -0.02 0.04 -0.03 -0.00 52 6 -0.10 0.03 -0.03 0.01 -0.03 -0.02 0.01 -0.03 -0.00 53 1 -0.07 0.04 -0.00 0.08 -0.00 -0.03 0.00 -0.03 -0.01 54 1 -0.18 0.06 -0.01 -0.01 -0.03 -0.02 0.05 -0.04 -0.01 55 1 -0.25 0.05 -0.08 -0.17 -0.10 -0.01 0.08 -0.03 0.01 56 1 -0.22 0.01 -0.13 -0.24 -0.14 -0.01 0.06 -0.02 0.03 57 1 -0.11 -0.02 -0.11 -0.15 -0.10 -0.02 0.01 -0.02 0.02 4 5 6 A A A Frequencies -- 34.9209 44.2947 52.6855 Red. masses -- 4.3409 4.9434 4.0586 Frc consts -- 0.0031 0.0057 0.0066 IR Inten -- 0.1569 0.0308 0.0200 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.02 2 8 -0.00 0.02 -0.04 -0.03 -0.00 0.01 -0.01 -0.02 0.02 3 6 -0.01 0.02 -0.05 -0.04 -0.00 -0.00 -0.00 -0.03 0.02 4 6 0.02 -0.02 -0.08 -0.03 -0.02 -0.01 0.00 -0.03 0.02 5 6 0.02 -0.02 -0.15 -0.03 -0.01 -0.03 0.00 -0.02 0.01 6 1 0.03 -0.02 -0.16 -0.02 -0.02 -0.05 0.01 -0.03 -0.02 7 1 -0.00 0.02 -0.17 -0.03 0.01 -0.04 0.01 -0.01 0.01 8 1 0.04 -0.04 -0.16 -0.03 -0.03 -0.03 -0.00 -0.04 0.01 9 1 0.03 -0.06 -0.07 -0.03 -0.03 -0.00 -0.00 -0.04 0.02 10 6 -0.05 0.05 -0.08 -0.05 0.01 -0.01 0.01 -0.02 0.02 11 1 -0.08 0.07 -0.05 -0.05 0.02 -0.00 -0.00 -0.03 0.02 12 1 -0.06 0.05 -0.11 -0.05 0.00 -0.01 0.01 0.00 0.01 13 1 -0.05 0.05 -0.09 -0.05 0.01 -0.02 0.03 -0.03 0.02 14 6 0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.00 -0.02 0.02 15 6 0.04 0.04 0.05 -0.05 -0.00 -0.03 -0.01 -0.01 0.03 16 6 0.05 0.04 0.10 -0.05 -0.00 -0.04 -0.01 0.01 0.04 17 6 0.03 0.02 0.09 -0.05 -0.00 -0.03 0.00 0.02 0.03 18 6 -0.00 0.01 0.03 -0.04 0.01 -0.01 0.01 0.00 0.01 19 6 -0.02 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.02 0.01 20 1 -0.04 -0.00 -0.07 -0.03 0.02 0.02 0.02 -0.03 -0.00 21 35 -0.04 -0.02 0.01 -0.04 0.01 -0.00 0.04 0.01 -0.01 22 1 0.04 0.02 0.13 -0.05 -0.00 -0.05 0.00 0.03 0.03 23 1 0.07 0.05 0.15 -0.06 -0.01 -0.06 -0.02 0.02 0.05 24 1 0.05 0.05 0.06 -0.05 -0.01 -0.03 -0.02 -0.01 0.04 25 6 0.03 0.00 0.02 -0.01 0.02 0.03 -0.01 0.00 0.00 26 6 0.08 -0.02 0.03 0.00 -0.02 0.04 0.05 0.22 -0.02 27 6 0.10 -0.03 0.10 0.04 0.06 0.06 0.06 0.28 -0.05 28 6 0.06 -0.03 0.15 0.07 0.18 0.07 0.01 0.11 -0.04 29 6 0.00 -0.01 0.13 0.05 0.21 0.06 -0.05 -0.13 -0.01 30 6 -0.02 0.01 0.07 0.01 0.13 0.04 -0.06 -0.18 0.01 31 1 -0.06 0.02 0.06 -0.01 0.16 0.03 -0.11 -0.36 0.03 32 1 -0.03 -0.00 0.17 0.06 0.30 0.07 -0.09 -0.27 -0.01 33 1 0.07 -0.04 0.19 0.10 0.25 0.08 0.02 0.15 -0.06 34 1 0.15 -0.05 0.10 0.06 0.03 0.07 0.11 0.46 -0.07 35 1 0.12 -0.03 -0.01 -0.01 -0.11 0.03 0.08 0.36 -0.02 36 6 0.01 0.00 -0.04 -0.02 -0.01 0.00 -0.02 -0.02 0.00 37 6 -0.05 0.05 0.07 0.04 -0.06 -0.10 -0.02 -0.04 -0.01 38 6 -0.07 0.06 0.09 0.08 -0.10 -0.17 -0.01 -0.05 -0.05 39 6 -0.03 0.02 -0.00 0.06 -0.08 -0.13 -0.01 -0.05 -0.07 40 6 0.04 -0.02 -0.12 -0.01 -0.03 -0.02 -0.01 -0.03 -0.05 41 6 0.06 -0.03 -0.13 -0.04 0.01 0.05 -0.02 -0.02 -0.01 42 1 0.11 -0.07 -0.22 -0.09 0.05 0.13 -0.02 -0.01 -0.00 43 1 0.07 -0.05 -0.19 -0.02 -0.01 0.02 -0.01 -0.03 -0.06 44 1 -0.04 0.03 0.01 0.09 -0.11 -0.19 -0.00 -0.06 -0.10 45 1 -0.12 0.10 0.18 0.12 -0.14 -0.26 -0.01 -0.07 -0.06 46 1 -0.09 0.08 0.15 0.06 -0.08 -0.14 -0.02 -0.04 0.00 47 6 -0.02 -0.01 -0.04 0.01 -0.04 0.02 -0.02 -0.01 0.02 48 6 0.09 0.03 -0.03 0.09 -0.01 0.06 0.05 0.03 0.01 49 6 0.10 0.03 -0.03 0.17 -0.03 0.07 0.06 0.04 0.01 50 6 -0.00 -0.03 -0.03 0.16 -0.07 0.04 -0.01 0.01 0.02 51 6 -0.11 -0.07 -0.03 0.07 -0.10 0.00 -0.08 -0.02 0.03 52 6 -0.11 -0.06 -0.03 -0.00 -0.08 -0.00 -0.09 -0.03 0.03 53 1 -0.19 -0.09 -0.04 -0.06 -0.09 -0.03 -0.14 -0.05 0.04 54 1 -0.19 -0.11 -0.03 0.06 -0.13 -0.02 -0.14 -0.04 0.04 55 1 0.00 -0.03 -0.03 0.22 -0.08 0.05 -0.01 0.02 0.01 56 1 0.18 0.06 -0.03 0.24 -0.00 0.10 0.11 0.06 -0.01 57 1 0.16 0.07 -0.03 0.10 0.02 0.08 0.10 0.04 0.00 7 8 9 A A A Frequencies -- 63.1831 66.8337 82.7005 Red. masses -- 4.3042 5.0717 4.3874 Frc consts -- 0.0101 0.0133 0.0177 IR Inten -- 0.0823 0.0720 0.4343 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 -0.03 -0.01 -0.07 -0.03 0.03 0.00 0.00 2 8 -0.00 -0.01 -0.04 -0.02 -0.05 -0.02 -0.00 0.03 0.03 3 6 0.00 -0.01 -0.04 -0.04 -0.04 -0.00 -0.01 0.03 0.02 4 6 0.01 -0.01 -0.04 -0.04 -0.05 -0.01 0.02 -0.00 -0.00 5 6 0.02 -0.00 -0.06 -0.05 -0.06 0.00 0.01 -0.01 -0.04 6 1 0.03 -0.01 -0.07 -0.06 -0.05 0.02 -0.00 -0.00 -0.04 7 1 0.02 0.02 -0.07 -0.06 -0.08 -0.00 -0.02 -0.00 -0.06 8 1 0.02 -0.01 -0.06 -0.05 -0.05 -0.01 0.02 -0.03 -0.06 9 1 0.01 -0.03 -0.04 -0.03 -0.02 -0.00 0.05 -0.00 0.01 10 6 -0.01 -0.01 -0.04 -0.06 -0.05 0.00 -0.03 0.05 -0.00 11 1 -0.02 -0.01 -0.03 -0.06 -0.05 0.00 -0.05 0.07 0.02 12 1 -0.01 -0.00 -0.05 -0.06 -0.06 -0.00 -0.04 0.07 -0.02 13 1 0.00 -0.01 -0.04 -0.07 -0.05 0.01 -0.02 0.05 -0.02 14 6 0.01 -0.01 -0.02 -0.04 -0.02 -0.00 -0.01 0.04 0.03 15 6 0.02 0.00 0.01 -0.06 -0.01 -0.00 -0.02 0.02 -0.01 16 6 0.02 0.01 0.03 -0.06 -0.00 -0.00 -0.03 0.01 -0.05 17 6 0.02 0.01 0.03 -0.05 0.01 -0.00 -0.03 0.01 -0.05 18 6 0.01 -0.00 0.00 -0.04 0.00 0.00 -0.02 0.03 -0.00 19 6 0.00 -0.01 -0.03 -0.03 -0.01 0.00 -0.01 0.04 0.04 20 1 -0.00 -0.02 -0.04 -0.03 -0.01 0.00 -0.00 0.06 0.07 21 35 0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.04 0.02 -0.00 22 1 0.03 0.02 0.06 -0.05 0.01 -0.00 -0.04 -0.01 -0.09 23 1 0.03 0.02 0.06 -0.06 0.00 -0.00 -0.04 -0.01 -0.08 24 1 0.02 0.00 0.01 -0.06 -0.02 -0.00 -0.02 0.02 -0.02 25 6 -0.00 0.01 0.00 0.01 -0.07 -0.01 0.05 0.01 0.02 26 6 0.03 0.02 0.01 0.05 -0.01 -0.01 0.11 0.07 0.02 27 6 0.02 -0.05 0.04 0.10 0.10 -0.00 0.11 0.04 0.05 28 6 -0.03 -0.13 0.08 0.11 0.16 0.01 0.06 -0.05 0.08 29 6 -0.06 -0.13 0.07 0.06 0.08 0.01 0.01 -0.11 0.08 30 6 -0.05 -0.05 0.03 0.01 -0.03 0.00 0.01 -0.08 0.05 31 1 -0.07 -0.06 0.03 -0.02 -0.08 0.01 -0.02 -0.12 0.05 32 1 -0.10 -0.19 0.10 0.06 0.12 0.02 -0.04 -0.18 0.11 33 1 -0.05 -0.20 0.11 0.15 0.26 0.01 0.05 -0.08 0.10 34 1 0.04 -0.05 0.05 0.13 0.16 -0.01 0.15 0.10 0.05 35 1 0.07 0.07 -0.02 0.05 -0.04 -0.02 0.15 0.13 -0.00 36 6 -0.04 0.01 -0.02 0.04 -0.08 -0.02 -0.00 0.01 -0.00 37 6 0.02 -0.04 -0.13 0.03 -0.01 0.04 -0.04 -0.02 0.01 38 6 -0.01 -0.02 -0.08 0.03 0.03 0.15 -0.07 -0.03 -0.03 39 6 -0.10 0.07 0.10 0.03 0.01 0.20 -0.06 -0.01 -0.09 40 6 -0.15 0.12 0.19 0.04 -0.07 0.13 -0.03 0.02 -0.10 41 6 -0.11 0.09 0.13 0.05 -0.11 0.02 -0.00 0.03 -0.06 42 1 -0.16 0.12 0.21 0.05 -0.16 -0.02 0.02 0.05 -0.07 43 1 -0.22 0.18 0.32 0.04 -0.09 0.16 -0.03 0.03 -0.15 44 1 -0.13 0.09 0.15 0.02 0.05 0.29 -0.08 -0.02 -0.13 45 1 0.04 -0.06 -0.16 0.02 0.09 0.20 -0.10 -0.06 -0.02 46 1 0.09 -0.10 -0.25 0.03 0.01 0.01 -0.04 -0.04 0.05 47 6 -0.02 0.01 -0.03 -0.02 -0.02 -0.05 0.04 -0.02 0.00 48 6 0.03 0.03 -0.02 -0.05 -0.02 -0.11 -0.13 -0.10 0.02 49 6 0.12 0.05 -0.02 0.01 0.07 -0.13 -0.13 -0.12 0.02 50 6 0.15 0.05 -0.03 0.09 0.16 -0.10 0.05 -0.04 0.00 51 6 0.07 0.02 -0.04 0.10 0.15 -0.04 0.21 0.03 -0.02 52 6 -0.01 0.00 -0.03 0.04 0.05 -0.02 0.19 0.03 -0.02 53 1 -0.06 -0.02 -0.04 0.05 0.05 0.03 0.30 0.07 -0.03 54 1 0.08 0.02 -0.04 0.16 0.21 -0.02 0.35 0.09 -0.03 55 1 0.22 0.08 -0.03 0.15 0.23 -0.12 0.05 -0.05 0.01 56 1 0.16 0.07 -0.01 -0.01 0.07 -0.17 -0.27 -0.18 0.05 57 1 0.02 0.03 -0.01 -0.10 -0.07 -0.13 -0.25 -0.15 0.03 10 11 12 A A A Frequencies -- 94.7865 96.5959 125.6801 Red. masses -- 4.8004 3.9957 5.9177 Frc consts -- 0.0254 0.0220 0.0551 IR Inten -- 0.0036 0.2035 0.0773 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.01 0.04 0.04 -0.01 0.02 -0.04 0.05 -0.08 2 8 -0.05 0.02 0.03 -0.03 0.02 0.11 -0.12 0.03 0.04 3 6 -0.01 -0.02 -0.03 -0.01 0.01 0.10 -0.05 -0.01 0.08 4 6 0.02 -0.06 -0.06 0.09 -0.06 0.01 -0.01 0.06 0.04 5 6 0.09 -0.02 -0.20 0.12 -0.04 -0.17 -0.02 0.05 0.09 6 1 0.14 -0.06 -0.23 0.15 -0.06 -0.16 -0.03 0.06 0.16 7 1 0.06 0.08 -0.23 0.03 0.03 -0.25 -0.05 -0.01 0.08 8 1 0.13 -0.05 -0.22 0.22 -0.08 -0.24 0.00 0.09 0.08 9 1 0.03 -0.17 -0.04 0.17 -0.14 0.06 0.03 0.12 0.05 10 6 -0.03 0.06 -0.10 -0.12 0.07 0.04 -0.05 -0.02 0.10 11 1 -0.06 0.11 -0.05 -0.20 0.11 0.11 -0.11 -0.09 0.11 12 1 -0.04 0.09 -0.13 -0.15 0.09 -0.06 -0.06 0.03 0.06 13 1 -0.01 0.04 -0.15 -0.10 0.06 0.01 0.03 -0.04 0.14 14 6 0.00 -0.05 -0.01 -0.00 0.02 0.15 -0.04 -0.06 0.12 15 6 0.01 -0.05 0.01 -0.05 -0.02 0.03 -0.07 -0.08 0.07 16 6 0.01 -0.03 0.02 -0.08 -0.05 -0.10 -0.08 -0.08 0.02 17 6 0.01 -0.03 0.02 -0.07 -0.05 -0.12 -0.08 -0.07 0.01 18 6 0.01 -0.04 0.00 -0.02 0.00 0.03 -0.04 -0.06 0.07 19 6 0.01 -0.06 -0.01 0.02 0.03 0.17 -0.03 -0.06 0.14 20 1 0.01 -0.06 -0.02 0.05 0.06 0.26 -0.01 -0.05 0.17 21 35 0.08 -0.01 -0.02 0.01 0.01 -0.02 0.09 -0.02 -0.03 22 1 0.02 -0.02 0.04 -0.11 -0.08 -0.24 -0.09 -0.08 -0.05 23 1 0.01 -0.03 0.04 -0.13 -0.09 -0.21 -0.11 -0.09 -0.03 24 1 0.00 -0.05 0.01 -0.06 -0.03 0.02 -0.08 -0.09 0.07 25 6 -0.06 0.05 0.04 0.04 0.00 -0.00 -0.04 0.04 -0.06 26 6 -0.09 0.03 0.04 0.01 -0.02 -0.01 0.03 0.03 -0.05 27 6 -0.11 0.00 0.03 -0.00 -0.04 -0.02 0.06 0.01 0.03 28 6 -0.10 -0.01 0.02 0.02 -0.03 -0.04 0.00 -0.00 0.09 29 6 -0.07 0.02 0.02 0.05 -0.00 -0.04 -0.07 0.01 0.07 30 6 -0.06 0.05 0.03 0.06 0.01 -0.02 -0.09 0.03 -0.01 31 1 -0.04 0.07 0.03 0.08 0.02 -0.02 -0.15 0.05 -0.02 32 1 -0.06 0.02 0.01 0.06 0.01 -0.06 -0.12 0.00 0.12 33 1 -0.11 -0.04 0.01 0.01 -0.05 -0.06 0.02 -0.02 0.14 34 1 -0.12 -0.02 0.03 -0.03 -0.07 -0.02 0.12 0.01 0.03 35 1 -0.10 0.03 0.05 -0.00 -0.03 0.01 0.08 0.04 -0.10 36 6 -0.05 0.02 0.06 0.03 -0.02 -0.01 -0.02 0.05 -0.09 37 6 -0.04 0.06 0.08 0.01 -0.04 -0.01 0.02 0.12 -0.07 38 6 0.04 0.02 0.02 -0.03 -0.03 0.00 0.07 0.14 0.00 39 6 0.10 -0.05 -0.06 -0.06 0.01 0.02 0.08 0.09 0.05 40 6 0.08 -0.08 -0.05 -0.04 0.04 0.02 0.06 0.01 0.02 41 6 -0.01 -0.04 0.02 0.01 0.02 -0.00 0.01 -0.01 -0.06 42 1 -0.02 -0.07 0.01 0.02 0.04 -0.00 -0.01 -0.07 -0.08 43 1 0.12 -0.14 -0.10 -0.06 0.07 0.03 0.08 -0.04 0.05 44 1 0.17 -0.09 -0.11 -0.10 0.03 0.04 0.12 0.11 0.11 45 1 0.06 0.05 0.02 -0.04 -0.05 0.00 0.09 0.20 0.02 46 1 -0.08 0.11 0.12 0.03 -0.07 -0.02 -0.00 0.16 -0.11 47 6 -0.12 -0.01 0.03 0.02 0.00 0.01 0.01 0.04 -0.09 48 6 -0.14 -0.02 0.03 0.06 0.03 -0.03 0.00 0.02 -0.02 49 6 -0.02 0.03 0.02 0.03 0.05 -0.04 -0.01 -0.07 0.01 50 6 0.12 0.10 0.01 -0.05 0.05 -0.01 -0.00 -0.13 -0.04 51 6 0.11 0.10 0.02 -0.08 0.02 0.03 0.03 -0.10 -0.11 52 6 -0.01 0.03 0.03 -0.05 0.00 0.03 0.04 -0.01 -0.14 53 1 -0.01 0.03 0.03 -0.07 -0.01 0.06 0.04 0.01 -0.20 54 1 0.21 0.14 0.01 -0.14 0.02 0.05 0.04 -0.14 -0.16 55 1 0.23 0.15 0.00 -0.08 0.06 -0.02 -0.02 -0.20 -0.02 56 1 -0.03 0.03 0.02 0.07 0.08 -0.07 -0.03 -0.10 0.08 57 1 -0.22 -0.06 0.03 0.11 0.03 -0.05 -0.00 0.06 0.02 13 14 15 A A A Frequencies -- 144.1533 166.1795 189.5611 Red. masses -- 4.0644 5.1096 4.1692 Frc consts -- 0.0498 0.0831 0.0883 IR Inten -- 0.0238 0.1948 0.7436 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 2 8 -0.09 0.11 0.14 0.03 -0.01 -0.04 -0.06 0.01 -0.02 3 6 -0.03 0.06 -0.01 0.01 0.01 -0.03 -0.02 -0.00 -0.04 4 6 -0.06 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 0.04 -0.03 5 6 -0.20 -0.09 0.04 -0.07 -0.03 0.03 0.11 0.12 -0.04 6 1 -0.30 -0.02 0.01 -0.11 -0.00 -0.01 0.19 0.07 0.13 7 1 -0.17 -0.16 0.08 -0.02 -0.05 0.07 -0.01 0.10 -0.12 8 1 -0.25 -0.16 0.08 -0.13 -0.06 0.07 0.24 0.25 -0.14 9 1 -0.07 0.07 -0.02 -0.05 0.02 -0.03 0.01 0.02 -0.02 10 6 0.05 0.23 -0.12 0.01 0.01 -0.03 0.03 0.00 -0.04 11 1 0.13 0.37 -0.11 0.04 0.04 -0.05 -0.02 -0.05 -0.03 12 1 0.08 0.25 -0.05 0.01 -0.03 -0.01 0.02 0.08 -0.05 13 1 0.01 0.20 -0.31 -0.03 0.01 -0.06 0.11 -0.02 -0.03 14 6 -0.04 -0.04 -0.03 0.03 0.03 0.01 -0.04 -0.04 -0.05 15 6 -0.01 -0.04 -0.00 -0.02 -0.06 -0.22 -0.06 -0.05 -0.08 16 6 0.00 -0.03 0.06 0.03 -0.01 -0.05 -0.03 -0.01 0.01 17 6 -0.01 -0.02 0.08 0.09 0.08 0.20 -0.01 0.02 0.09 18 6 -0.03 -0.05 0.01 0.10 0.11 0.27 -0.02 0.00 0.04 19 6 -0.05 -0.06 -0.04 0.10 0.13 0.28 -0.03 -0.03 -0.01 20 1 -0.07 -0.07 -0.07 0.12 0.18 0.39 -0.03 -0.04 -0.02 21 35 0.06 -0.01 -0.01 -0.01 -0.03 -0.06 -0.00 0.01 -0.01 22 1 0.01 -0.01 0.14 0.10 0.09 0.24 0.01 0.05 0.17 23 1 0.02 -0.02 0.10 0.00 -0.06 -0.18 -0.03 -0.00 0.02 24 1 -0.01 -0.04 -0.01 -0.08 -0.16 -0.49 -0.08 -0.08 -0.14 25 6 0.01 -0.05 -0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.12 26 6 0.01 -0.06 -0.00 -0.02 -0.01 0.01 0.05 -0.02 -0.11 27 6 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.09 -0.03 -0.02 28 6 0.04 0.03 -0.01 -0.01 0.02 -0.00 0.03 -0.02 0.05 29 6 0.03 0.02 -0.01 -0.01 0.01 0.00 -0.04 0.01 0.03 30 6 0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.07 0.02 -0.06 31 1 0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.13 0.05 -0.08 32 1 0.05 0.06 -0.01 -0.00 0.01 -0.01 -0.09 0.02 0.09 33 1 0.05 0.07 -0.01 -0.01 0.03 -0.01 0.05 -0.04 0.11 34 1 0.02 -0.03 -0.01 -0.02 0.01 0.00 0.16 -0.05 -0.01 35 1 0.01 -0.07 -0.01 -0.03 -0.01 0.02 0.10 -0.04 -0.16 36 6 0.04 -0.01 -0.01 -0.00 -0.00 0.01 -0.08 -0.01 0.05 37 6 0.02 -0.04 -0.02 -0.00 -0.00 0.01 -0.06 0.00 0.04 38 6 -0.04 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.01 39 6 -0.07 0.02 -0.01 -0.00 -0.01 -0.01 0.03 -0.07 -0.01 40 6 -0.04 0.05 -0.01 -0.00 -0.00 -0.01 -0.01 -0.07 0.04 41 6 0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.07 -0.04 0.07 42 1 0.04 0.07 -0.02 -0.00 0.00 0.00 -0.10 -0.05 0.10 43 1 -0.07 0.09 -0.01 0.00 -0.00 -0.01 0.00 -0.09 0.04 44 1 -0.11 0.03 0.00 -0.00 -0.01 -0.01 0.08 -0.09 -0.05 45 1 -0.06 -0.07 -0.02 -0.01 -0.01 0.00 0.02 -0.01 -0.01 46 1 0.04 -0.07 -0.01 -0.00 -0.00 0.01 -0.08 0.03 0.05 47 6 0.04 -0.02 0.01 -0.04 -0.01 -0.00 0.18 -0.01 0.05 48 6 0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.15 -0.01 0.00 49 6 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.02 50 6 -0.02 0.02 -0.01 0.02 0.01 -0.01 -0.11 0.03 0.05 51 6 -0.01 0.02 0.02 0.00 -0.00 -0.01 -0.01 0.06 0.10 52 6 0.03 -0.00 0.03 -0.03 -0.01 -0.01 0.14 0.04 0.11 53 1 0.03 -0.00 0.05 -0.04 -0.01 -0.01 0.20 0.04 0.18 54 1 -0.02 0.04 0.04 0.02 0.00 -0.01 -0.07 0.08 0.14 55 1 -0.05 0.03 -0.02 0.06 0.02 -0.01 -0.25 0.03 0.04 56 1 -0.02 0.01 -0.05 0.01 0.00 0.00 -0.05 0.01 -0.08 57 1 0.04 -0.03 -0.04 -0.04 -0.01 -0.00 0.19 -0.03 -0.03 16 17 18 A A A Frequencies -- 203.2731 209.4213 217.5482 Red. masses -- 4.0516 3.0792 1.7094 Frc consts -- 0.0986 0.0796 0.0477 IR Inten -- 0.4347 0.9322 0.2624 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 2 8 -0.07 0.01 0.11 0.01 0.01 -0.05 -0.01 0.01 -0.02 3 6 0.01 -0.04 0.03 -0.02 0.04 -0.03 -0.01 0.01 -0.02 4 6 0.04 -0.03 0.02 -0.03 0.06 -0.01 -0.00 0.03 -0.02 5 6 0.17 0.05 -0.01 0.04 0.11 -0.03 -0.01 0.03 0.06 6 1 0.26 -0.03 -0.09 0.11 0.09 0.33 0.00 0.07 0.59 7 1 0.23 0.16 0.01 -0.23 -0.01 -0.21 -0.35 -0.24 -0.14 8 1 0.13 0.07 0.01 0.32 0.30 -0.24 0.34 0.30 -0.19 9 1 0.06 -0.07 0.04 -0.05 0.02 -0.01 -0.01 0.08 -0.02 10 6 0.20 0.02 0.01 -0.08 0.03 -0.04 -0.03 0.01 -0.02 11 1 0.26 -0.01 -0.04 -0.15 0.01 0.01 -0.13 -0.05 0.02 12 1 0.24 0.13 0.13 -0.10 0.06 -0.13 -0.06 0.10 -0.11 13 1 0.28 -0.02 -0.06 -0.03 0.02 -0.01 0.07 -0.01 0.02 14 6 -0.05 -0.10 -0.05 0.00 0.03 -0.02 -0.01 -0.00 -0.01 15 6 -0.11 -0.09 -0.08 0.03 0.02 -0.02 -0.01 -0.01 -0.01 16 6 -0.08 0.01 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.00 17 6 -0.03 0.07 0.12 0.02 -0.02 0.00 -0.01 -0.01 0.02 18 6 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.02 -0.01 0.01 19 6 -0.03 -0.07 -0.05 -0.01 0.02 -0.01 -0.02 -0.01 -0.00 20 1 -0.01 -0.10 -0.07 -0.02 0.03 -0.01 -0.03 -0.01 -0.00 21 35 -0.04 0.04 -0.01 0.02 -0.01 -0.00 0.01 0.00 -0.00 22 1 0.00 0.14 0.22 0.02 -0.04 0.01 -0.01 -0.01 0.03 23 1 -0.10 0.04 0.05 0.05 -0.02 -0.01 -0.00 -0.01 0.00 24 1 -0.16 -0.13 -0.13 0.05 0.03 -0.03 -0.01 -0.01 -0.02 25 6 0.05 0.03 0.07 -0.04 -0.08 0.09 0.06 0.02 0.01 26 6 0.01 0.05 0.06 -0.09 -0.06 0.08 0.06 0.02 0.00 27 6 -0.03 0.00 0.01 -0.08 0.04 0.03 0.04 -0.01 -0.01 28 6 -0.01 -0.04 -0.03 -0.03 0.09 -0.01 0.04 -0.05 -0.03 29 6 0.06 -0.01 -0.03 -0.02 -0.01 0.01 0.07 -0.02 -0.03 30 6 0.09 0.02 0.03 -0.03 -0.09 0.06 0.08 0.01 -0.01 31 1 0.13 0.02 0.03 -0.01 -0.13 0.07 0.11 0.02 -0.01 32 1 0.08 -0.02 -0.06 0.01 0.00 -0.02 0.07 -0.03 -0.04 33 1 -0.04 -0.08 -0.07 -0.01 0.19 -0.05 0.03 -0.09 -0.04 34 1 -0.08 -0.00 0.00 -0.09 0.08 0.02 0.01 -0.02 -0.02 35 1 -0.00 0.08 0.09 -0.12 -0.07 0.12 0.06 0.03 0.00 36 6 0.03 -0.05 -0.07 0.06 -0.06 -0.08 -0.02 0.01 0.03 37 6 0.03 -0.04 -0.06 0.05 -0.08 -0.08 -0.02 0.01 0.03 38 6 0.00 -0.01 0.01 -0.01 -0.04 -0.00 -0.01 -0.01 0.01 39 6 -0.02 0.01 0.06 -0.06 0.01 0.08 0.01 -0.02 -0.02 40 6 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 41 6 0.04 -0.05 -0.07 0.06 -0.06 -0.08 -0.02 0.01 0.03 42 1 0.05 -0.07 -0.10 0.08 -0.07 -0.12 -0.03 0.01 0.05 43 1 -0.00 -0.02 0.02 -0.03 0.01 0.02 0.00 -0.01 -0.00 44 1 -0.06 0.05 0.14 -0.13 0.06 0.17 0.03 -0.04 -0.06 45 1 -0.01 0.01 0.03 -0.03 -0.04 0.02 -0.00 -0.01 -0.00 46 1 0.04 -0.05 -0.09 0.08 -0.11 -0.11 -0.03 0.01 0.05 47 6 -0.05 0.04 -0.03 0.04 0.06 0.00 -0.07 -0.01 0.00 48 6 -0.03 0.04 0.00 0.03 0.05 0.03 -0.06 -0.01 0.01 49 6 0.00 -0.00 0.02 -0.01 -0.01 0.05 0.01 0.01 0.02 50 6 0.02 -0.04 -0.01 -0.04 -0.04 0.04 0.05 0.01 0.00 51 6 0.01 -0.03 -0.05 0.03 -0.00 0.00 -0.02 -0.01 -0.00 52 6 -0.03 0.01 -0.06 0.06 0.05 -0.01 -0.07 -0.02 -0.01 53 1 -0.04 0.02 -0.10 0.09 0.06 -0.03 -0.09 -0.02 -0.01 54 1 0.02 -0.06 -0.08 0.04 -0.02 -0.02 -0.01 -0.01 -0.01 55 1 0.04 -0.06 -0.00 -0.10 -0.09 0.05 0.12 0.03 0.00 56 1 0.02 -0.01 0.06 -0.04 -0.02 0.08 0.04 0.02 0.03 57 1 -0.04 0.06 0.02 0.04 0.08 0.05 -0.08 -0.01 0.02 19 20 21 A A A Frequencies -- 223.3212 230.2771 235.7505 Red. masses -- 3.4174 3.6643 4.1624 Frc consts -- 0.1004 0.1145 0.1363 IR Inten -- 0.1295 0.8255 0.7733 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.00 0.02 -0.02 0.02 0.02 -0.01 0.02 2 8 0.02 -0.03 -0.10 0.02 -0.03 0.01 0.02 -0.03 0.01 3 6 -0.05 0.00 -0.05 -0.00 -0.05 0.01 0.00 -0.02 -0.01 4 6 -0.06 0.03 -0.04 0.00 -0.06 0.00 -0.00 -0.04 -0.01 5 6 -0.10 0.01 -0.08 -0.00 -0.07 -0.06 -0.07 -0.08 0.01 6 1 -0.14 0.01 -0.46 0.00 -0.06 0.21 -0.12 -0.03 0.25 7 1 0.13 0.18 0.06 -0.23 -0.18 -0.21 -0.25 -0.24 -0.10 8 1 -0.34 -0.20 0.10 0.23 0.01 -0.23 0.09 -0.02 -0.11 9 1 -0.06 0.02 -0.03 0.02 -0.09 0.02 0.00 -0.00 -0.01 10 6 -0.13 -0.09 0.01 0.01 -0.11 0.05 -0.03 -0.02 -0.02 11 1 -0.16 -0.14 0.01 -0.13 -0.28 0.08 -0.09 -0.04 0.02 12 1 -0.15 -0.16 -0.05 -0.02 0.01 -0.06 -0.05 0.02 -0.08 13 1 -0.16 -0.06 0.10 0.18 -0.14 0.18 0.02 -0.03 0.00 14 6 -0.06 -0.02 -0.03 -0.03 -0.05 -0.03 -0.00 -0.01 -0.01 15 6 -0.06 -0.03 -0.04 -0.06 -0.05 -0.05 -0.01 -0.01 -0.01 16 6 -0.04 -0.03 0.02 -0.05 -0.00 0.01 -0.01 0.00 -0.00 17 6 -0.05 -0.02 0.07 -0.01 0.03 0.06 0.00 0.01 0.01 18 6 -0.06 -0.04 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.07 -0.04 -0.02 -0.02 -0.05 -0.05 0.00 -0.01 -0.01 20 1 -0.10 -0.04 -0.04 -0.01 -0.06 -0.07 0.01 -0.01 -0.02 21 35 0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.04 -0.01 0.12 0.00 0.07 0.13 0.01 0.02 0.02 23 1 -0.02 -0.04 0.02 -0.06 0.01 0.02 -0.01 0.01 0.00 24 1 -0.06 -0.05 -0.08 -0.09 -0.08 -0.08 -0.02 -0.01 -0.02 25 6 0.09 0.03 0.06 -0.03 -0.06 0.00 0.03 0.12 0.12 26 6 0.06 0.04 0.05 -0.04 -0.06 0.01 -0.04 0.17 0.12 27 6 0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.12 0.07 0.05 28 6 0.05 -0.06 -0.05 -0.00 0.05 0.00 -0.13 -0.06 0.01 29 6 0.10 -0.04 -0.04 -0.02 -0.00 0.01 -0.01 0.02 0.02 30 6 0.13 0.01 0.01 -0.04 -0.06 0.01 0.07 0.13 0.09 31 1 0.19 0.01 0.02 -0.06 -0.08 0.01 0.14 0.18 0.09 32 1 0.12 -0.06 -0.07 -0.02 0.01 0.01 0.03 -0.03 -0.04 33 1 0.01 -0.11 -0.09 0.02 0.13 -0.00 -0.20 -0.20 -0.03 34 1 -0.03 0.00 -0.01 -0.01 0.02 0.00 -0.18 0.07 0.04 35 1 0.04 0.06 0.08 -0.05 -0.09 0.01 -0.07 0.25 0.17 36 6 -0.00 0.01 -0.02 0.07 0.09 -0.00 -0.03 0.00 0.01 37 6 0.00 0.02 -0.02 0.07 0.10 -0.02 -0.02 0.01 0.02 38 6 0.01 0.02 -0.01 0.03 0.10 -0.04 0.01 0.01 0.01 39 6 0.01 0.02 0.00 0.01 0.16 -0.06 0.02 -0.01 -0.00 40 6 0.01 0.01 -0.00 0.03 0.17 -0.06 0.00 -0.02 0.02 41 6 -0.00 0.00 -0.01 0.06 0.15 -0.04 -0.02 -0.01 0.02 42 1 -0.00 -0.00 -0.02 0.10 0.19 -0.05 -0.04 -0.01 0.03 43 1 0.01 -0.00 0.00 0.02 0.19 -0.07 0.01 -0.04 0.02 44 1 0.02 0.02 0.01 -0.02 0.16 -0.07 0.04 -0.02 -0.01 45 1 0.01 0.03 -0.00 0.01 0.06 -0.04 0.02 0.02 0.00 46 1 0.00 0.02 -0.03 0.08 0.08 -0.01 -0.03 0.03 0.02 47 6 0.01 0.07 0.03 0.02 -0.07 0.04 0.13 -0.04 -0.04 48 6 0.02 0.07 0.07 0.01 -0.07 0.00 0.13 -0.04 -0.12 49 6 -0.01 0.03 0.09 -0.00 -0.01 -0.01 0.03 -0.02 -0.14 50 6 -0.04 0.00 0.08 0.00 0.03 0.02 -0.08 -0.03 -0.10 51 6 0.00 0.03 0.04 -0.00 0.02 0.07 0.00 -0.01 -0.04 52 6 0.03 0.07 0.03 0.01 -0.04 0.08 0.13 -0.03 -0.03 53 1 0.06 0.08 0.01 0.00 -0.05 0.12 0.16 -0.02 -0.00 54 1 0.01 0.01 0.02 -0.01 0.05 0.09 -0.05 0.01 -0.00 55 1 -0.08 -0.04 0.09 0.01 0.08 0.01 -0.20 -0.04 -0.11 56 1 -0.02 0.02 0.11 -0.01 -0.01 -0.06 0.00 -0.02 -0.18 57 1 0.03 0.10 0.09 0.00 -0.10 -0.02 0.17 -0.07 -0.15 22 23 24 A A A Frequencies -- 249.3985 254.2482 265.3885 Red. masses -- 2.2796 1.7255 4.0027 Frc consts -- 0.0835 0.0657 0.1661 IR Inten -- 0.4757 0.5874 0.1414 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 2 8 0.01 0.01 -0.04 -0.02 0.05 -0.01 -0.01 0.02 -0.03 3 6 -0.02 0.01 -0.02 -0.01 0.05 0.00 -0.01 0.02 -0.03 4 6 -0.02 0.05 -0.01 -0.02 0.06 -0.00 -0.01 0.04 -0.03 5 6 0.11 0.14 0.07 -0.02 0.06 -0.05 -0.00 0.05 0.05 6 1 0.21 0.05 -0.05 -0.02 0.05 -0.23 0.01 0.04 -0.04 7 1 0.26 0.24 0.17 0.07 0.17 0.00 0.11 0.08 0.13 8 1 -0.03 0.20 0.17 -0.12 -0.04 0.02 -0.12 0.06 0.14 9 1 -0.04 0.04 -0.02 -0.01 0.04 0.00 -0.02 0.08 -0.04 10 6 -0.06 0.01 -0.03 0.05 -0.02 0.07 -0.04 -0.01 -0.00 11 1 0.22 0.26 -0.12 -0.29 -0.38 0.15 -0.16 -0.12 0.03 12 1 -0.02 -0.32 0.17 -0.01 0.35 -0.16 -0.06 0.09 -0.10 13 1 -0.45 0.11 -0.15 0.51 -0.12 0.28 0.09 -0.03 0.08 14 6 -0.03 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.00 15 6 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 16 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 17 6 -0.04 -0.03 0.03 -0.01 -0.02 0.02 -0.01 -0.02 0.00 18 6 -0.05 -0.03 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.01 19 6 -0.05 -0.02 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 20 1 -0.07 -0.01 0.01 -0.05 0.02 0.01 -0.04 0.02 0.02 21 35 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 22 1 -0.04 -0.04 0.03 -0.01 -0.04 0.03 -0.01 -0.04 -0.00 23 1 -0.01 -0.03 0.01 0.03 -0.02 0.00 0.03 -0.02 0.00 24 1 -0.02 -0.01 -0.01 0.03 0.02 -0.01 0.02 0.02 0.00 25 6 0.01 -0.02 0.04 -0.01 -0.02 0.02 -0.01 0.09 -0.07 26 6 -0.02 -0.02 0.04 -0.01 -0.02 0.02 0.03 0.14 -0.07 27 6 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.02 28 6 0.00 0.02 -0.01 0.00 0.02 -0.00 -0.08 -0.09 0.04 29 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.06 0.05 0.01 30 6 0.02 -0.04 0.03 -0.00 -0.02 0.01 -0.03 0.16 -0.04 31 1 0.04 -0.06 0.03 0.00 -0.04 0.01 -0.06 0.22 -0.05 32 1 0.03 -0.03 -0.02 0.01 0.01 -0.01 -0.08 0.05 0.04 33 1 0.00 0.04 -0.03 0.01 0.04 -0.01 -0.12 -0.25 0.08 34 1 -0.04 0.03 0.01 -0.02 -0.00 0.00 0.03 -0.01 -0.01 35 1 -0.04 -0.03 0.06 -0.02 -0.02 0.02 0.06 0.20 -0.09 36 6 0.04 0.03 0.05 0.03 -0.00 0.06 0.10 -0.05 -0.04 37 6 0.02 0.01 0.06 0.01 -0.03 0.07 0.10 -0.10 -0.08 38 6 -0.00 -0.01 0.01 -0.02 -0.06 0.02 0.01 -0.06 0.00 39 6 0.00 0.01 -0.04 -0.01 -0.04 -0.03 -0.07 0.03 0.09 40 6 0.00 0.06 -0.01 -0.00 0.01 0.01 0.02 0.01 -0.04 41 6 0.02 0.06 0.04 0.02 0.02 0.06 0.12 -0.04 -0.11 42 1 0.03 0.10 0.05 0.03 0.05 0.07 0.18 -0.04 -0.19 43 1 -0.00 0.08 -0.03 -0.01 0.04 -0.01 0.01 0.05 -0.05 44 1 -0.00 -0.01 -0.10 -0.02 -0.06 -0.08 -0.17 0.10 0.21 45 1 -0.02 -0.04 -0.00 -0.03 -0.08 0.02 -0.03 -0.08 0.02 46 1 0.02 -0.00 0.09 0.01 -0.05 0.11 0.14 -0.16 -0.10 47 6 0.01 -0.07 -0.02 -0.00 -0.01 -0.03 -0.02 -0.11 0.06 48 6 0.00 -0.07 -0.06 -0.00 -0.01 -0.04 -0.05 -0.12 0.03 49 6 0.01 -0.02 -0.08 0.00 -0.01 -0.05 -0.01 -0.03 0.00 50 6 0.02 0.01 -0.06 0.01 -0.01 -0.05 0.05 0.06 0.04 51 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.04 -0.01 0.01 0.10 52 6 -0.01 -0.06 -0.00 -0.01 -0.02 -0.04 -0.05 -0.08 0.12 53 1 -0.01 -0.06 0.03 -0.02 -0.02 -0.04 -0.05 -0.09 0.18 54 1 -0.03 0.00 0.01 -0.01 -0.01 -0.03 -0.01 0.05 0.13 55 1 0.04 0.04 -0.07 0.02 -0.00 -0.05 0.13 0.15 0.02 56 1 0.02 -0.01 -0.10 0.00 -0.01 -0.05 0.00 -0.01 -0.06 57 1 -0.00 -0.10 -0.08 -0.01 -0.02 -0.05 -0.07 -0.16 -0.00 25 26 27 A A A Frequencies -- 278.0359 297.9114 302.4254 Red. masses -- 3.1903 3.7512 3.0366 Frc consts -- 0.1453 0.1962 0.1636 IR Inten -- 0.7336 1.2596 1.4743 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.02 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 2 8 0.04 -0.02 -0.00 0.03 -0.00 -0.06 0.04 -0.05 -0.02 3 6 0.01 -0.01 0.02 0.02 0.02 -0.02 0.03 -0.07 -0.05 4 6 0.01 -0.02 0.02 -0.00 0.02 -0.02 0.04 -0.07 -0.03 5 6 -0.03 -0.05 -0.06 -0.07 -0.02 -0.09 0.07 -0.05 0.14 6 1 -0.05 -0.02 0.10 -0.11 0.03 0.04 0.09 -0.07 0.05 7 1 -0.20 -0.12 -0.17 -0.21 -0.10 -0.19 0.24 -0.06 0.26 8 1 0.13 -0.04 -0.18 0.08 -0.03 -0.20 -0.10 -0.01 0.27 9 1 0.03 -0.04 0.03 0.02 0.01 -0.01 -0.01 -0.04 -0.06 10 6 -0.02 -0.04 0.05 0.16 -0.05 0.05 -0.09 0.04 -0.16 11 1 0.21 0.12 -0.04 0.44 0.02 -0.12 -0.40 -0.03 0.04 12 1 0.02 -0.31 0.20 0.23 -0.21 0.32 -0.16 0.30 -0.44 13 1 -0.32 0.04 -0.01 -0.04 0.01 -0.00 0.19 -0.05 -0.15 14 6 -0.02 -0.01 -0.02 0.01 0.00 0.02 0.03 -0.07 0.02 15 6 -0.04 -0.02 -0.04 0.11 -0.03 0.05 0.04 -0.08 0.03 16 6 -0.03 -0.01 -0.00 0.11 -0.12 0.04 0.04 -0.07 0.02 17 6 -0.02 0.01 0.04 -0.02 -0.18 0.02 0.01 -0.07 0.01 18 6 -0.02 -0.01 -0.00 -0.10 -0.09 0.08 -0.01 -0.04 0.02 19 6 -0.03 -0.03 -0.04 -0.08 -0.03 0.11 0.00 -0.07 0.04 20 1 -0.04 -0.03 -0.06 -0.12 0.02 0.14 0.02 -0.08 0.03 21 35 0.00 -0.00 0.00 -0.03 0.09 -0.03 -0.04 0.06 -0.01 22 1 -0.00 0.04 0.10 -0.03 -0.33 -0.02 0.01 -0.11 0.01 23 1 -0.02 -0.01 0.00 0.17 -0.16 0.04 0.03 -0.07 0.02 24 1 -0.05 -0.03 -0.06 0.17 0.01 0.06 0.04 -0.08 0.04 25 6 -0.03 0.03 -0.07 0.00 -0.00 0.01 -0.01 -0.00 -0.01 26 6 0.00 0.04 -0.07 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 27 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 28 6 -0.04 -0.02 0.04 -0.01 0.01 -0.00 -0.01 0.01 0.01 29 6 -0.06 0.03 0.02 0.00 -0.00 0.00 -0.02 0.00 0.01 30 6 -0.07 0.06 -0.03 0.00 -0.01 0.01 -0.02 -0.00 0.00 31 1 -0.10 0.10 -0.05 0.01 -0.01 0.01 -0.03 -0.00 -0.00 32 1 -0.09 0.03 0.05 0.01 -0.00 -0.01 -0.02 0.00 0.01 33 1 -0.04 -0.07 0.08 -0.00 0.02 -0.01 -0.01 0.02 0.01 34 1 0.06 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.05 -0.09 -0.02 -0.00 0.02 -0.01 -0.00 -0.01 36 6 0.13 -0.01 0.09 -0.02 -0.00 -0.02 0.04 0.01 0.02 37 6 0.07 -0.10 0.12 -0.01 0.00 -0.02 0.02 -0.00 0.04 38 6 -0.01 -0.12 0.05 -0.00 0.01 -0.01 0.00 -0.01 0.01 39 6 -0.03 -0.06 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.02 40 6 0.02 0.04 0.00 -0.00 -0.02 0.00 0.01 0.03 -0.00 41 6 0.11 0.05 0.07 -0.02 -0.02 -0.01 0.03 0.04 0.02 42 1 0.15 0.11 0.07 -0.02 -0.04 -0.02 0.04 0.06 0.03 43 1 -0.01 0.12 -0.05 0.00 -0.03 0.01 0.00 0.05 -0.01 44 1 -0.09 -0.07 -0.09 0.01 0.00 0.03 -0.00 -0.01 -0.05 45 1 -0.06 -0.19 0.06 0.01 0.02 -0.01 -0.01 -0.03 0.01 46 1 0.09 -0.16 0.18 -0.01 0.01 -0.03 0.02 -0.02 0.06 47 6 -0.02 0.09 -0.04 0.01 -0.02 0.01 -0.01 0.05 -0.01 48 6 -0.00 0.10 0.01 -0.00 -0.02 0.01 0.02 0.06 0.02 49 6 -0.01 0.02 0.04 -0.00 -0.00 0.00 0.00 0.02 0.03 50 6 -0.01 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.02 51 6 0.02 -0.00 -0.07 -0.00 0.01 0.02 0.01 0.01 -0.02 52 6 -0.00 0.06 -0.08 -0.00 -0.01 0.03 0.02 0.05 -0.03 53 1 -0.01 0.07 -0.14 -0.00 -0.02 0.04 0.03 0.06 -0.05 54 1 0.04 -0.04 -0.10 -0.01 0.01 0.03 0.03 -0.01 -0.04 55 1 -0.03 -0.09 0.01 0.01 0.03 0.01 -0.06 -0.06 0.03 56 1 -0.02 0.01 0.09 -0.01 -0.00 -0.01 -0.00 0.01 0.06 57 1 0.01 0.14 0.04 -0.00 -0.03 0.00 0.03 0.09 0.03 28 29 30 A A A Frequencies -- 322.6219 369.1094 386.0350 Red. masses -- 4.0413 5.4847 5.0309 Frc consts -- 0.2478 0.4403 0.4417 IR Inten -- 1.2769 2.8362 24.0231 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.04 0.06 -0.03 0.04 0.14 0.13 -0.08 2 8 0.02 -0.04 -0.15 0.25 -0.09 -0.04 0.10 0.01 -0.09 3 6 0.00 -0.04 -0.10 0.03 0.02 0.04 0.09 0.04 0.04 4 6 -0.02 0.01 -0.08 0.00 -0.10 0.08 0.18 0.12 -0.03 5 6 -0.03 0.02 -0.02 0.09 -0.08 0.05 -0.04 -0.02 -0.00 6 1 -0.05 0.03 0.04 0.17 -0.14 0.06 -0.24 0.13 -0.03 7 1 -0.04 -0.04 -0.02 0.10 -0.02 0.05 -0.04 -0.16 0.01 8 1 -0.02 0.06 -0.02 0.11 -0.03 0.04 -0.07 -0.18 0.02 9 1 -0.05 0.03 -0.09 -0.00 -0.16 0.09 0.23 0.21 -0.01 10 6 0.19 0.01 -0.13 0.06 0.11 -0.01 -0.03 0.05 0.02 11 1 0.25 -0.01 -0.18 -0.05 0.09 0.05 -0.08 0.13 0.09 12 1 0.24 0.19 -0.01 0.05 0.34 -0.07 -0.06 0.01 -0.08 13 1 0.32 -0.05 -0.23 0.26 0.03 -0.09 -0.07 0.07 -0.00 14 6 -0.02 -0.05 0.04 -0.05 0.18 -0.04 0.03 -0.08 0.07 15 6 -0.10 0.04 0.16 -0.05 0.16 -0.07 -0.08 -0.08 0.01 16 6 -0.15 0.08 0.07 -0.05 0.02 -0.02 -0.11 -0.01 -0.03 17 6 -0.13 0.04 -0.11 -0.16 -0.04 0.10 -0.04 0.06 0.06 18 6 0.01 0.04 0.03 -0.18 -0.05 0.06 0.01 -0.02 -0.02 19 6 0.04 0.02 0.15 -0.19 0.08 -0.02 0.00 -0.12 -0.05 20 1 0.09 0.03 0.22 -0.35 0.16 -0.05 0.02 -0.17 -0.13 21 35 0.01 -0.04 0.01 0.04 -0.03 0.00 -0.01 0.00 0.00 22 1 -0.18 0.06 -0.31 -0.15 -0.08 0.16 -0.02 0.14 0.13 23 1 -0.18 0.11 0.08 0.08 -0.07 -0.04 -0.16 -0.01 -0.08 24 1 -0.16 0.02 0.25 -0.00 0.19 -0.10 -0.17 -0.14 0.01 25 6 0.00 -0.01 0.02 -0.01 -0.01 -0.04 0.04 0.07 0.00 26 6 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.06 -0.04 0.01 27 6 -0.02 0.00 0.00 -0.00 0.00 -0.01 -0.07 -0.04 0.01 28 6 -0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.03 0.12 0.01 29 6 0.01 0.00 -0.00 -0.03 0.01 0.01 -0.04 -0.02 0.03 30 6 0.01 -0.00 0.01 -0.04 0.02 -0.02 -0.04 -0.06 0.05 31 1 0.02 0.00 0.01 -0.06 0.03 -0.02 -0.09 -0.13 0.05 32 1 0.02 0.01 -0.01 -0.04 0.02 0.02 -0.04 -0.06 0.01 33 1 -0.01 -0.00 -0.01 -0.02 -0.01 0.04 0.01 0.23 -0.01 34 1 -0.03 0.01 0.00 0.03 -0.00 -0.01 -0.09 -0.11 0.02 35 1 -0.01 0.02 0.03 -0.01 0.01 -0.04 -0.10 -0.08 0.05 36 6 0.05 0.00 0.02 -0.05 -0.00 -0.02 -0.02 0.01 -0.03 37 6 0.03 -0.01 0.04 -0.03 0.02 -0.04 -0.05 -0.02 -0.02 38 6 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.02 -0.03 0.00 39 6 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.07 0.03 40 6 0.01 0.03 -0.01 -0.01 -0.03 -0.00 -0.00 -0.06 0.03 41 6 0.04 0.03 0.02 -0.05 -0.02 -0.02 -0.02 -0.05 0.01 42 1 0.05 0.06 0.02 -0.07 -0.05 -0.01 -0.06 -0.09 0.02 43 1 -0.00 0.06 -0.02 0.01 -0.07 0.01 -0.00 -0.06 0.04 44 1 -0.02 -0.01 -0.05 0.04 0.01 0.03 0.02 -0.08 0.03 45 1 -0.02 -0.05 0.02 0.02 0.07 -0.01 0.00 0.01 0.01 46 1 0.04 -0.03 0.06 -0.04 0.04 -0.07 -0.05 -0.03 -0.01 47 6 0.00 0.01 0.00 -0.00 0.03 -0.00 0.08 -0.01 -0.00 48 6 0.02 0.01 0.02 -0.01 0.03 -0.00 -0.05 -0.07 0.01 49 6 0.00 0.01 0.02 -0.02 -0.00 0.00 -0.02 -0.03 0.00 50 6 -0.02 0.00 0.03 0.02 -0.01 -0.01 0.08 0.05 0.01 51 6 0.01 0.02 0.02 0.01 -0.01 -0.02 -0.06 -0.02 0.04 52 6 0.02 0.02 0.01 -0.02 0.00 -0.02 -0.04 -0.04 0.04 53 1 0.04 0.03 0.02 -0.06 -0.00 -0.04 -0.08 -0.06 0.07 54 1 0.02 0.02 0.01 0.01 -0.01 -0.03 -0.12 -0.03 0.05 55 1 -0.05 -0.01 0.03 0.03 -0.01 -0.01 0.19 0.12 -0.00 56 1 0.00 0.01 0.02 -0.03 -0.01 0.03 -0.05 -0.03 -0.02 57 1 0.03 0.03 0.03 -0.01 0.03 -0.00 -0.12 -0.11 0.01 31 32 33 A A A Frequencies -- 400.1977 407.3113 409.3356 Red. masses -- 3.9658 2.8438 2.8231 Frc consts -- 0.3742 0.2780 0.2787 IR Inten -- 3.5030 0.0861 0.1703 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 0.08 -0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.15 -0.12 -0.07 0.01 -0.02 -0.01 0.00 0.00 -0.00 3 6 0.01 -0.02 0.09 -0.00 -0.00 0.01 0.00 0.00 0.00 4 6 -0.13 0.08 0.18 -0.02 0.01 0.02 0.01 0.00 -0.00 5 6 -0.10 0.15 -0.08 -0.01 0.02 -0.00 -0.00 -0.00 0.00 6 1 -0.05 0.10 -0.19 0.00 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.23 0.36 -0.21 -0.03 0.04 -0.02 0.00 -0.01 0.01 8 1 0.04 -0.02 -0.19 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 1 -0.17 -0.00 0.17 -0.02 0.00 0.02 0.00 0.00 -0.00 10 6 -0.00 0.12 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.06 0.29 0.11 -0.00 0.04 0.01 -0.00 -0.00 0.00 12 1 -0.03 0.25 -0.09 -0.01 0.01 0.00 0.00 0.00 -0.00 13 1 0.04 0.06 -0.22 -0.02 0.01 -0.03 0.01 0.00 0.01 14 6 0.01 -0.08 0.06 0.00 -0.01 0.01 0.00 -0.00 0.00 15 6 -0.01 -0.10 0.04 0.00 -0.01 0.00 -0.00 -0.00 0.00 16 6 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.06 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 18 6 0.06 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 19 6 0.06 -0.07 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.13 -0.13 -0.05 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 21 35 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.06 0.06 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 23 1 -0.09 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 24 1 -0.03 -0.12 0.05 0.00 -0.01 0.00 -0.00 -0.00 0.00 25 6 -0.03 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.02 -0.01 -0.03 0.06 0.17 -0.02 -0.02 -0.07 0.01 27 6 0.05 0.04 -0.01 -0.06 -0.17 0.02 0.02 0.07 -0.01 28 6 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.01 -0.01 0.06 0.17 -0.02 -0.02 -0.07 0.01 30 6 0.01 0.06 -0.04 -0.06 -0.17 0.02 0.03 0.07 -0.01 31 1 0.03 0.12 -0.04 -0.14 -0.39 0.04 0.05 0.16 -0.02 32 1 -0.02 -0.01 0.01 0.13 0.37 -0.04 -0.05 -0.15 0.01 33 1 -0.00 -0.11 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 34 1 0.08 0.10 -0.02 -0.13 -0.38 0.04 0.05 0.15 -0.02 35 1 0.03 -0.02 -0.04 0.14 0.38 -0.04 -0.06 -0.15 0.02 36 6 -0.02 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 37 6 0.01 0.00 -0.03 -0.02 0.03 0.04 -0.08 0.07 0.14 38 6 0.00 0.02 0.00 0.02 -0.01 -0.04 0.07 -0.07 -0.14 39 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 40 6 0.01 -0.01 -0.03 -0.02 0.02 0.04 -0.08 0.07 0.15 41 6 -0.02 0.01 -0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.15 42 1 -0.02 0.01 0.00 0.04 -0.04 -0.08 0.17 -0.17 -0.33 43 1 0.03 -0.03 -0.05 -0.05 0.04 0.09 -0.17 0.15 0.33 44 1 -0.00 0.04 0.04 0.01 -0.00 -0.02 0.01 -0.01 -0.01 45 1 0.00 0.03 0.01 0.04 -0.03 -0.08 0.17 -0.15 -0.31 46 1 0.02 -0.00 -0.08 -0.05 0.06 0.09 -0.19 0.17 0.33 47 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 48 6 -0.00 0.00 -0.03 0.08 0.03 -0.01 0.06 0.02 -0.00 49 6 -0.03 -0.01 -0.03 -0.07 -0.03 0.00 -0.06 -0.03 0.00 50 6 0.03 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 0.01 -0.02 -0.02 0.07 0.03 -0.01 0.06 0.03 -0.00 52 6 -0.03 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 0.01 53 1 -0.08 -0.05 -0.03 -0.17 -0.07 0.02 -0.13 -0.06 0.01 54 1 0.00 -0.01 -0.01 0.15 0.07 -0.01 0.13 0.06 -0.01 55 1 0.06 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 56 1 -0.06 -0.03 -0.01 -0.15 -0.07 0.01 -0.12 -0.05 0.00 57 1 -0.00 -0.01 -0.04 0.17 0.07 -0.01 0.14 0.06 -0.01 34 35 36 A A A Frequencies -- 416.6030 446.4584 455.8953 Red. masses -- 2.8989 3.4258 4.6407 Frc consts -- 0.2964 0.4023 0.5683 IR Inten -- 1.1328 15.3909 8.2790 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.02 -0.00 0.02 0.06 0.07 -0.08 0.13 0.12 2 8 -0.02 0.02 0.01 0.04 0.01 0.04 0.02 0.02 -0.01 3 6 0.01 0.01 -0.02 0.03 -0.00 -0.03 0.03 -0.01 -0.05 4 6 0.02 0.00 -0.03 -0.01 -0.00 0.02 0.00 -0.03 -0.03 5 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.01 6 1 -0.01 -0.00 0.03 0.00 -0.00 -0.00 -0.01 -0.03 0.06 7 1 0.02 -0.05 0.03 -0.03 0.02 -0.02 -0.00 -0.10 0.02 8 1 -0.01 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.01 0.02 9 1 0.01 0.00 -0.03 -0.05 -0.03 -0.00 -0.06 -0.09 -0.06 10 6 -0.00 -0.02 -0.00 -0.03 -0.04 -0.03 0.01 -0.06 -0.05 11 1 -0.00 -0.04 -0.01 -0.08 -0.06 -0.01 0.00 -0.10 -0.06 12 1 -0.00 -0.04 -0.00 -0.06 -0.10 -0.10 0.00 -0.11 -0.06 13 1 -0.01 -0.01 0.03 -0.06 -0.02 0.03 -0.02 -0.03 0.02 14 6 0.00 -0.00 -0.01 -0.02 -0.04 -0.10 0.02 0.00 0.02 15 6 -0.00 0.00 -0.00 -0.05 -0.05 -0.14 0.01 0.04 0.09 16 6 -0.00 0.01 0.01 0.04 0.09 0.21 -0.05 -0.03 -0.10 17 6 -0.01 0.00 -0.00 -0.04 -0.04 -0.09 -0.02 0.02 0.04 18 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.16 0.02 0.03 0.12 19 6 -0.00 0.00 0.01 0.03 0.04 0.14 -0.02 -0.04 -0.05 20 1 -0.00 0.01 0.02 0.12 0.16 0.45 -0.08 -0.09 -0.21 21 35 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 22 1 -0.01 -0.00 -0.01 -0.04 -0.03 -0.09 -0.04 0.00 -0.01 23 1 0.00 0.01 0.02 0.14 0.21 0.55 -0.09 -0.10 -0.28 24 1 -0.01 -0.00 -0.00 -0.08 -0.09 -0.19 0.01 0.05 0.16 25 6 0.01 0.02 0.00 0.01 0.04 -0.02 -0.01 0.11 -0.02 26 6 -0.02 -0.05 0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.00 27 6 0.01 0.04 -0.01 0.01 -0.03 0.00 0.04 -0.07 0.02 28 6 0.01 0.01 -0.01 0.03 0.03 -0.00 0.10 0.04 -0.02 29 6 -0.01 -0.05 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.03 30 6 0.02 0.04 -0.00 -0.01 -0.02 -0.02 -0.01 -0.04 -0.05 31 1 0.03 0.09 -0.00 -0.03 -0.05 -0.01 -0.00 -0.13 -0.04 32 1 -0.03 -0.12 0.01 -0.03 -0.03 0.02 -0.04 -0.08 0.02 33 1 0.01 0.02 -0.01 0.04 0.06 0.00 0.12 0.10 -0.03 34 1 0.02 0.08 -0.01 0.00 -0.07 0.01 -0.02 -0.16 0.02 35 1 -0.05 -0.12 0.02 0.00 -0.03 -0.03 0.04 -0.09 -0.05 36 6 -0.01 0.01 0.01 -0.04 0.03 0.05 -0.09 0.10 0.18 37 6 0.03 -0.04 -0.07 -0.01 -0.01 -0.01 0.02 -0.03 -0.03 38 6 -0.04 0.03 0.06 0.01 -0.02 -0.03 0.04 -0.06 -0.08 39 6 -0.01 -0.00 0.01 -0.02 0.01 0.05 -0.08 0.04 0.14 40 6 0.04 -0.04 -0.07 0.01 -0.02 -0.01 0.05 -0.04 -0.07 41 6 -0.04 0.03 0.07 0.01 -0.02 -0.02 0.04 -0.03 -0.04 42 1 -0.09 0.07 0.16 0.03 -0.06 -0.08 0.12 -0.10 -0.19 43 1 0.08 -0.08 -0.16 0.03 -0.04 -0.05 0.11 -0.10 -0.21 44 1 -0.01 0.00 0.02 -0.04 0.03 0.10 -0.16 0.11 0.27 45 1 -0.08 0.07 0.14 0.05 -0.03 -0.09 0.12 -0.13 -0.23 46 1 0.09 -0.09 -0.17 0.01 -0.02 -0.04 0.08 -0.10 -0.12 47 6 -0.00 -0.01 0.01 0.05 0.03 0.01 -0.04 -0.02 0.04 48 6 0.17 0.07 -0.01 -0.02 0.00 -0.02 0.00 0.00 -0.03 49 6 -0.15 -0.07 0.00 -0.02 -0.00 -0.02 0.03 0.03 -0.06 50 6 -0.00 0.00 -0.01 0.04 0.00 -0.04 -0.04 -0.03 -0.08 51 6 0.15 0.07 -0.01 -0.02 -0.03 -0.02 0.02 -0.02 -0.03 52 6 -0.17 -0.08 0.02 -0.00 -0.02 -0.01 0.05 -0.04 -0.01 53 1 -0.36 -0.16 0.04 -0.04 -0.03 -0.04 0.09 -0.01 -0.05 54 1 0.34 0.16 -0.02 -0.07 -0.04 -0.00 0.03 0.03 0.00 55 1 -0.01 0.01 -0.01 0.08 0.02 -0.05 -0.09 -0.05 -0.08 56 1 -0.34 -0.16 0.01 -0.05 -0.02 -0.00 0.08 0.05 -0.05 57 1 0.39 0.15 -0.03 -0.06 -0.03 -0.03 0.03 -0.03 -0.07 37 38 39 A A A Frequencies -- 481.8931 501.1149 523.5320 Red. masses -- 3.8857 5.9141 3.6800 Frc consts -- 0.5316 0.8750 0.5943 IR Inten -- 1.3650 67.0091 7.6551 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.01 0.06 -0.13 0.16 -0.14 0.05 -0.02 0.02 2 8 -0.03 0.03 0.09 -0.09 -0.13 -0.09 0.01 -0.04 0.08 3 6 -0.00 -0.02 -0.09 -0.08 -0.10 0.12 -0.02 -0.04 -0.01 4 6 -0.09 -0.05 -0.01 -0.11 -0.14 0.13 -0.10 -0.02 0.05 5 6 -0.01 0.02 -0.01 0.04 -0.10 0.02 -0.04 0.07 -0.01 6 1 0.09 -0.05 0.00 0.18 -0.21 -0.00 0.07 -0.02 -0.04 7 1 -0.01 0.08 -0.02 0.02 0.05 -0.02 -0.08 0.20 -0.06 8 1 0.02 0.08 -0.02 0.10 -0.06 -0.02 0.02 0.09 -0.06 9 1 -0.16 -0.08 -0.05 -0.07 -0.19 0.16 -0.12 0.01 0.04 10 6 -0.00 -0.10 -0.09 0.01 0.08 0.03 -0.00 -0.03 -0.04 11 1 0.00 -0.18 -0.13 0.03 0.22 0.08 -0.01 -0.02 -0.03 12 1 -0.00 -0.17 -0.09 0.03 0.29 0.09 -0.00 -0.01 -0.05 13 1 -0.03 -0.07 0.01 0.12 -0.02 -0.23 0.01 -0.04 -0.07 14 6 -0.01 -0.02 -0.06 -0.04 0.06 0.02 -0.03 -0.01 -0.06 15 6 0.02 0.04 0.08 0.02 0.02 -0.04 0.01 0.02 0.03 16 6 -0.02 -0.02 -0.05 0.06 -0.02 0.01 0.01 -0.01 -0.00 17 6 -0.01 -0.01 -0.01 0.06 -0.02 -0.00 0.01 -0.02 -0.03 18 6 0.03 0.05 0.13 -0.01 0.00 -0.05 0.02 0.03 0.07 19 6 -0.01 -0.01 -0.02 -0.01 0.07 -0.01 -0.00 0.02 -0.01 20 1 -0.04 -0.04 -0.10 -0.01 0.08 0.01 -0.00 0.01 -0.01 21 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.04 -0.05 -0.12 0.07 -0.03 0.04 -0.01 -0.05 -0.09 23 1 -0.04 -0.06 -0.15 0.08 -0.01 0.04 0.01 -0.01 -0.01 24 1 0.05 0.08 0.18 0.09 0.05 -0.10 0.05 0.05 0.08 25 6 -0.01 -0.04 -0.01 -0.01 0.09 0.04 0.11 0.26 -0.05 26 6 -0.00 0.01 -0.01 0.03 -0.00 0.07 -0.01 0.01 -0.03 27 6 0.00 0.02 -0.01 0.01 -0.03 0.02 -0.04 -0.11 0.00 28 6 -0.02 -0.02 0.01 0.07 0.02 -0.05 0.04 0.17 -0.00 29 6 0.00 0.02 0.01 0.02 -0.04 -0.04 -0.05 -0.11 0.03 30 6 -0.00 0.01 0.00 0.03 -0.01 0.00 -0.00 0.03 -0.01 31 1 -0.01 0.04 -0.00 0.08 -0.07 0.02 -0.10 -0.17 0.01 32 1 0.02 0.06 0.00 -0.01 -0.11 -0.02 -0.15 -0.40 0.06 33 1 -0.03 -0.05 0.02 0.08 0.06 -0.06 0.07 0.26 -0.01 34 1 0.03 0.05 -0.01 -0.08 -0.08 0.02 -0.11 -0.39 0.03 35 1 0.00 0.04 -0.01 0.03 -0.06 0.05 -0.09 -0.21 -0.01 36 6 0.00 -0.02 -0.04 0.06 0.03 -0.02 0.05 -0.06 -0.11 37 6 -0.01 0.01 -0.00 0.02 -0.03 0.03 0.01 -0.01 -0.01 38 6 -0.00 0.01 0.01 -0.02 -0.04 0.02 -0.02 0.02 0.05 39 6 0.02 -0.01 -0.02 -0.01 -0.05 -0.00 0.04 -0.03 -0.06 40 6 -0.01 0.00 0.02 0.03 0.02 0.02 -0.02 0.02 0.04 41 6 -0.02 -0.00 -0.00 0.08 0.02 0.03 -0.00 0.00 -0.01 42 1 -0.03 0.00 0.02 0.07 0.02 0.04 -0.05 0.05 0.07 43 1 -0.02 0.01 0.05 -0.00 0.08 0.00 -0.07 0.07 0.15 44 1 0.03 -0.02 -0.03 -0.04 -0.05 -0.03 0.05 -0.05 -0.10 45 1 -0.01 0.03 0.03 -0.03 -0.04 0.04 -0.07 0.07 0.16 46 1 -0.03 0.03 0.02 0.03 -0.08 0.09 -0.04 0.03 0.06 47 6 0.24 0.14 -0.01 0.16 0.02 -0.02 -0.07 -0.03 0.01 48 6 -0.04 0.03 -0.00 0.03 -0.06 0.02 -0.01 -0.01 -0.00 49 6 -0.12 -0.04 0.01 -0.06 -0.04 0.01 0.03 0.01 -0.01 50 6 0.17 0.06 -0.02 0.08 0.07 0.02 -0.04 -0.02 0.00 51 6 -0.10 -0.06 -0.01 -0.07 -0.00 0.03 0.03 0.01 0.01 52 6 -0.04 0.01 -0.02 0.00 -0.03 0.03 0.00 -0.00 0.01 53 1 -0.24 -0.06 -0.05 -0.10 -0.08 0.08 0.06 0.02 0.01 54 1 -0.31 -0.16 -0.00 -0.19 -0.05 0.05 0.10 0.04 0.00 55 1 0.32 0.12 -0.03 0.14 0.11 0.01 -0.07 -0.03 0.00 56 1 -0.32 -0.15 0.06 -0.19 -0.09 -0.04 0.11 0.04 -0.01 57 1 -0.21 -0.04 0.01 -0.07 -0.10 0.02 0.05 0.01 -0.01 40 41 42 A A A Frequencies -- 536.0933 565.3073 585.5029 Red. masses -- 4.6881 5.0273 3.5210 Frc consts -- 0.7938 0.9466 0.7112 IR Inten -- 127.3444 175.8112 14.7171 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.19 0.05 0.15 0.07 -0.14 -0.02 0.00 -0.04 2 8 0.07 0.05 0.03 0.04 0.02 0.08 -0.09 -0.11 0.10 3 6 0.07 0.00 -0.03 -0.04 -0.02 0.02 0.09 -0.15 0.06 4 6 -0.03 -0.03 0.04 -0.19 -0.11 0.07 0.17 0.15 0.13 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.00 -0.03 0.07 -0.01 6 1 0.05 -0.06 0.01 0.28 -0.20 -0.03 -0.28 0.24 -0.17 7 1 -0.01 0.01 -0.01 0.00 0.27 -0.03 -0.18 0.09 -0.12 8 1 0.04 -0.02 -0.01 0.05 0.18 -0.05 0.05 -0.31 -0.08 9 1 -0.12 -0.13 -0.00 -0.18 -0.06 0.06 0.18 0.23 0.13 10 6 -0.01 -0.05 -0.04 -0.02 -0.00 0.01 0.01 -0.09 -0.12 11 1 -0.06 -0.08 -0.02 -0.04 -0.03 0.01 -0.10 0.14 0.06 12 1 -0.04 -0.15 -0.12 -0.02 -0.00 -0.00 -0.05 -0.07 -0.31 13 1 -0.07 -0.00 0.06 -0.01 0.00 0.04 -0.04 -0.12 -0.32 14 6 0.03 -0.03 -0.04 -0.06 -0.06 -0.12 0.04 0.02 -0.10 15 6 -0.01 0.01 0.01 -0.00 -0.02 0.03 0.02 0.10 -0.04 16 6 -0.02 0.02 0.00 0.01 -0.02 0.03 0.03 0.05 -0.01 17 6 -0.05 -0.00 -0.01 0.02 -0.02 -0.06 -0.07 -0.03 -0.01 18 6 0.00 -0.00 0.05 0.05 0.05 0.11 -0.02 0.00 0.09 19 6 0.00 -0.03 0.01 0.01 0.00 -0.02 -0.03 0.02 -0.02 20 1 -0.02 -0.02 0.01 0.04 -0.00 0.01 -0.13 0.08 -0.01 21 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.06 -0.01 -0.05 -0.02 -0.06 -0.20 -0.09 -0.10 -0.07 23 1 -0.01 0.02 0.01 -0.01 0.02 0.08 0.12 0.00 0.01 24 1 -0.03 0.00 0.07 0.06 0.05 0.15 0.03 0.13 0.02 25 6 -0.09 -0.11 0.02 0.05 -0.10 -0.00 -0.01 -0.03 0.01 26 6 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.02 27 6 0.05 0.04 0.01 -0.02 0.04 -0.04 0.00 0.02 -0.00 28 6 0.02 -0.10 -0.01 -0.09 -0.02 0.02 -0.01 -0.02 -0.00 29 6 0.02 0.06 -0.03 0.01 0.04 0.03 0.01 0.02 -0.00 30 6 -0.02 -0.02 -0.04 0.02 -0.02 0.07 0.00 -0.01 0.01 31 1 0.05 0.09 -0.05 -0.00 0.08 0.05 0.02 0.02 0.01 32 1 0.04 0.22 -0.02 0.09 0.13 -0.04 0.03 0.06 -0.02 33 1 0.02 -0.13 0.00 -0.09 -0.03 0.02 -0.01 -0.02 -0.00 34 1 0.08 0.20 -0.01 0.05 0.13 -0.04 0.01 0.07 -0.01 35 1 0.08 0.10 -0.04 -0.03 0.08 0.03 0.01 0.02 0.02 36 6 0.10 -0.05 -0.21 -0.06 0.11 0.09 -0.01 0.02 0.02 37 6 -0.02 -0.01 -0.05 -0.06 0.01 0.01 0.00 -0.00 0.02 38 6 -0.08 0.04 0.07 0.00 -0.03 -0.07 0.01 -0.01 -0.00 39 6 0.05 -0.11 -0.10 -0.04 -0.01 0.10 -0.00 0.01 0.01 40 6 -0.03 0.02 0.10 0.05 -0.04 -0.03 0.02 0.01 -0.01 41 6 0.02 -0.02 -0.00 -0.00 0.01 0.03 0.01 0.02 0.01 42 1 -0.10 0.02 0.17 0.03 -0.09 -0.08 0.03 0.00 -0.02 43 1 -0.15 0.14 0.29 0.12 -0.10 -0.21 0.03 -0.00 -0.05 44 1 0.09 -0.14 -0.15 -0.05 -0.01 0.11 -0.02 0.01 0.00 45 1 -0.16 0.17 0.28 0.12 -0.07 -0.23 0.03 -0.03 -0.04 46 1 -0.09 0.03 0.12 0.01 -0.07 -0.09 0.01 -0.02 -0.00 47 6 -0.10 -0.07 0.07 -0.09 -0.07 -0.05 -0.02 -0.02 -0.01 48 6 -0.01 -0.04 -0.01 0.00 -0.05 0.02 0.00 -0.02 0.00 49 6 0.04 0.03 -0.04 0.05 0.01 0.02 0.01 -0.01 -0.00 50 6 -0.07 -0.03 -0.04 -0.07 -0.00 0.06 -0.01 0.00 0.01 51 6 0.05 -0.00 0.01 0.03 0.06 -0.01 0.01 0.01 0.00 52 6 0.03 -0.07 0.04 -0.03 0.01 -0.01 -0.01 -0.00 0.00 53 1 0.12 -0.03 0.02 0.07 0.04 0.04 0.01 -0.00 0.02 54 1 0.15 0.10 0.05 0.17 0.09 -0.04 0.03 0.02 -0.00 55 1 -0.10 -0.02 -0.05 -0.08 -0.02 0.07 -0.02 0.00 0.01 56 1 0.17 0.09 -0.05 0.17 0.08 -0.04 0.03 0.01 -0.02 57 1 0.09 -0.04 -0.06 0.09 0.03 0.05 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 612.0931 633.2003 633.6677 Red. masses -- 4.7287 6.3764 6.3940 Frc consts -- 1.0438 1.5063 1.5127 IR Inten -- 31.0834 2.3528 14.2773 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 -0.04 0.01 -0.01 0.00 -0.01 0.03 0.03 0.03 2 8 0.04 0.02 -0.08 0.03 0.03 0.02 -0.06 -0.05 -0.05 3 6 -0.01 0.07 0.04 0.02 0.00 -0.01 -0.05 -0.00 0.01 4 6 0.11 0.04 -0.00 -0.02 -0.01 0.01 0.02 0.00 -0.03 5 6 0.06 -0.08 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 6 1 -0.08 0.03 0.03 0.02 -0.02 -0.01 -0.01 0.00 0.02 7 1 0.07 -0.20 0.04 -0.01 0.03 -0.01 0.03 -0.06 0.02 8 1 0.02 -0.13 0.04 0.01 0.01 -0.01 -0.02 0.00 0.02 9 1 0.18 0.02 0.04 -0.04 -0.02 0.00 0.05 0.00 -0.00 10 6 -0.05 0.14 0.16 0.00 -0.01 -0.01 -0.00 0.01 0.01 11 1 -0.10 0.13 0.19 -0.01 -0.02 -0.00 0.04 0.03 -0.01 12 1 -0.07 0.09 0.09 -0.01 -0.05 -0.03 0.02 0.09 0.07 13 1 -0.08 0.16 0.21 -0.02 0.01 0.04 0.04 -0.02 -0.06 14 6 -0.09 -0.11 -0.25 0.03 -0.01 0.01 -0.05 0.01 -0.00 15 6 -0.02 -0.05 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 16 6 0.02 0.02 0.10 0.00 0.02 -0.01 -0.00 -0.03 0.02 17 6 -0.02 -0.05 -0.15 -0.02 0.01 0.01 0.04 -0.01 -0.01 18 6 0.09 0.12 0.27 -0.01 -0.01 -0.01 0.02 0.02 0.00 19 6 -0.02 -0.03 -0.08 0.00 -0.02 0.01 -0.00 0.04 -0.02 20 1 0.02 -0.04 -0.05 -0.01 -0.02 0.02 0.02 0.03 -0.02 21 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.10 -0.16 -0.47 -0.01 0.01 0.03 0.03 -0.00 -0.03 23 1 0.03 0.10 0.27 0.01 0.01 -0.02 -0.02 -0.02 0.02 24 1 0.05 0.05 0.20 -0.02 -0.01 0.01 0.03 0.02 -0.02 25 6 -0.03 0.02 0.01 0.02 0.01 0.10 -0.00 -0.02 -0.04 26 6 0.01 0.01 0.02 0.20 -0.06 0.10 -0.07 0.01 -0.04 27 6 0.01 -0.01 0.02 0.10 -0.06 -0.20 -0.03 0.03 0.06 28 6 0.03 -0.00 -0.01 -0.01 -0.00 -0.10 -0.01 -0.01 0.04 29 6 -0.01 -0.01 -0.02 -0.21 0.06 -0.11 0.08 -0.01 0.04 30 6 -0.01 0.01 -0.02 -0.09 0.06 0.18 0.03 -0.03 -0.06 31 1 0.01 -0.02 -0.01 0.03 0.01 0.20 -0.02 0.00 -0.07 32 1 -0.03 -0.02 0.01 -0.16 0.02 -0.18 0.07 0.04 0.05 33 1 0.03 -0.01 -0.01 0.09 -0.01 0.16 -0.04 -0.01 -0.05 34 1 -0.03 -0.02 0.02 -0.04 -0.02 -0.22 0.04 0.05 0.06 35 1 0.02 -0.02 0.00 0.14 -0.03 0.17 -0.05 0.02 -0.06 36 6 0.01 -0.03 0.00 0.02 0.01 0.01 -0.10 0.01 -0.06 37 6 0.03 0.00 0.00 0.03 0.04 0.01 -0.20 -0.17 -0.02 38 6 -0.00 0.01 0.00 -0.03 0.03 -0.04 0.13 -0.18 0.16 39 6 -0.00 0.02 -0.02 -0.03 -0.01 -0.00 0.10 -0.00 0.06 40 6 -0.03 -0.01 -0.00 -0.04 -0.04 -0.01 0.21 0.19 0.02 41 6 -0.00 -0.02 -0.00 0.03 -0.03 0.04 -0.12 0.18 -0.15 42 1 0.01 0.02 0.01 0.04 -0.01 0.04 -0.21 0.06 -0.13 43 1 -0.04 -0.00 0.03 -0.04 -0.02 -0.04 0.25 0.08 0.10 44 1 0.01 0.02 -0.01 0.03 -0.01 0.04 -0.20 -0.01 -0.10 45 1 -0.03 0.00 0.03 -0.04 0.01 -0.05 0.22 -0.06 0.15 46 1 0.02 0.02 0.02 0.04 0.01 0.02 -0.23 -0.07 -0.09 47 6 0.02 0.02 0.00 -0.04 0.08 -0.04 -0.04 0.06 0.02 48 6 0.01 0.01 -0.01 -0.05 0.08 -0.20 -0.05 0.07 -0.14 49 6 -0.01 -0.01 -0.01 0.09 -0.20 -0.12 0.05 -0.11 -0.09 50 6 0.02 0.00 -0.01 0.04 -0.09 0.04 0.02 -0.07 -0.01 51 6 -0.01 -0.02 0.01 0.06 -0.08 0.22 0.06 -0.08 0.15 52 6 0.01 0.01 0.01 -0.07 0.19 0.11 -0.05 0.10 0.09 53 1 -0.02 0.00 -0.00 -0.13 0.19 -0.00 -0.05 0.12 -0.02 54 1 -0.05 -0.04 0.02 0.06 -0.18 0.13 0.08 -0.10 0.12 55 1 0.01 0.01 -0.01 -0.12 0.15 -0.05 -0.07 0.09 -0.07 56 1 -0.06 -0.04 0.01 0.09 -0.23 -0.01 0.09 -0.12 0.02 57 1 -0.03 -0.00 -0.01 -0.10 0.15 -0.11 -0.06 0.11 -0.10 46 47 48 A A A Frequencies -- 635.0838 648.1838 669.4093 Red. masses -- 6.4102 6.0627 7.1040 Frc consts -- 1.5233 1.5008 1.8756 IR Inten -- 0.7963 84.1249 37.8667 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.01 -0.09 -0.05 -0.08 0.04 0.02 0.01 2 8 -0.01 -0.00 -0.00 0.13 0.13 0.08 -0.15 -0.07 -0.10 3 6 -0.00 -0.02 0.01 0.13 0.05 -0.02 -0.03 0.01 0.02 4 6 -0.01 -0.00 0.01 -0.07 -0.04 0.06 -0.04 -0.03 0.03 5 6 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.03 0.01 6 1 0.01 -0.01 -0.01 0.09 -0.08 -0.03 0.06 -0.07 0.00 7 1 -0.01 0.02 -0.01 -0.05 0.14 -0.04 0.01 0.01 -0.00 8 1 0.01 -0.01 -0.01 0.03 0.04 -0.04 0.03 -0.02 -0.00 9 1 -0.00 0.00 0.02 -0.17 -0.07 -0.00 -0.01 -0.03 0.04 10 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.03 0.04 11 1 0.00 0.00 -0.01 -0.11 -0.05 0.07 0.02 0.10 0.05 12 1 0.00 0.00 -0.02 -0.06 -0.21 -0.15 0.00 0.12 0.08 13 1 0.01 -0.02 -0.04 -0.13 0.11 0.25 0.02 -0.00 -0.07 14 6 -0.00 0.01 0.01 0.15 -0.08 -0.01 0.04 -0.09 0.02 15 6 -0.00 0.01 0.00 0.09 -0.02 -0.02 0.19 -0.08 -0.03 16 6 -0.00 -0.01 -0.00 0.06 0.19 -0.10 0.19 0.28 -0.15 17 6 0.00 -0.00 0.01 -0.14 0.08 0.01 -0.06 0.13 -0.05 18 6 -0.00 -0.01 -0.01 -0.08 -0.01 0.02 -0.17 0.14 0.02 19 6 0.00 0.01 0.00 -0.03 -0.19 0.09 -0.15 -0.19 0.10 20 1 0.00 0.01 0.00 -0.07 -0.16 0.10 -0.09 -0.23 0.08 21 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 22 1 0.01 0.01 0.02 -0.12 -0.04 0.07 -0.05 -0.16 0.03 23 1 -0.00 -0.01 -0.01 0.10 0.18 -0.09 0.13 0.32 -0.14 24 1 0.00 0.01 -0.01 -0.10 -0.11 0.09 0.03 -0.17 0.04 25 6 -0.02 -0.01 -0.10 -0.07 0.05 0.01 0.11 -0.05 -0.04 26 6 -0.19 0.05 -0.09 -0.03 0.04 0.05 -0.00 -0.01 -0.09 27 6 -0.09 0.06 0.20 -0.02 0.00 0.11 -0.02 -0.00 -0.10 28 6 0.02 -0.00 0.10 0.09 -0.00 -0.01 -0.11 0.04 0.04 29 6 0.21 -0.06 0.10 0.03 -0.03 -0.03 0.03 -0.00 0.08 30 6 0.10 -0.05 -0.18 0.01 0.01 -0.09 0.05 -0.01 0.08 31 1 -0.04 -0.03 -0.20 0.03 -0.06 -0.07 -0.04 0.04 0.07 32 1 0.15 -0.04 0.18 -0.05 -0.09 0.06 0.12 -0.02 -0.03 33 1 -0.09 -0.01 -0.17 0.05 -0.04 -0.08 -0.10 0.05 0.05 34 1 0.03 0.02 0.22 -0.10 -0.06 0.11 0.11 -0.03 -0.08 35 1 -0.14 0.02 -0.16 0.01 -0.04 -0.02 -0.07 0.03 -0.01 36 6 0.07 0.03 0.03 -0.03 -0.02 -0.00 0.00 -0.01 0.01 37 6 0.10 0.11 0.01 -0.04 -0.05 0.01 0.02 0.01 0.01 38 6 -0.10 0.11 -0.11 0.05 -0.06 0.05 0.01 0.01 -0.01 39 6 -0.07 -0.02 -0.02 0.02 0.01 0.02 -0.00 0.02 -0.01 40 6 -0.11 -0.12 -0.01 0.05 0.05 -0.00 -0.02 -0.01 -0.01 41 6 0.09 -0.10 0.11 -0.04 0.04 -0.04 -0.00 -0.01 0.01 42 1 0.13 -0.05 0.09 -0.05 0.02 -0.05 0.01 0.01 0.02 43 1 -0.13 -0.03 -0.08 0.07 0.00 0.00 -0.02 -0.02 -0.01 44 1 0.12 -0.02 0.08 -0.07 0.01 -0.04 0.01 0.03 0.02 45 1 -0.13 0.06 -0.12 0.06 -0.06 0.03 -0.01 -0.00 -0.00 46 1 0.13 0.02 0.06 -0.05 -0.00 -0.03 0.01 0.01 0.03 47 6 -0.03 0.06 -0.03 0.02 -0.04 -0.15 -0.01 0.04 0.14 48 6 -0.03 0.06 -0.15 0.06 -0.09 -0.00 -0.05 0.09 -0.00 49 6 0.06 -0.15 -0.09 0.03 -0.11 0.02 -0.04 0.10 -0.02 50 6 0.03 -0.06 0.03 0.01 0.05 0.14 -0.00 -0.05 -0.13 51 6 0.05 -0.06 0.17 -0.05 0.08 -0.02 0.05 -0.08 0.04 52 6 -0.06 0.14 0.08 -0.03 0.10 -0.05 0.04 -0.08 0.06 53 1 -0.07 0.15 -0.01 -0.06 0.07 0.07 0.02 -0.07 -0.06 54 1 0.07 -0.13 0.11 -0.08 -0.06 -0.11 0.03 0.03 0.14 55 1 -0.07 0.13 -0.04 -0.02 0.06 0.14 0.01 -0.04 -0.13 56 1 0.08 -0.17 -0.01 -0.05 -0.11 -0.11 0.01 0.08 0.12 57 1 -0.06 0.12 -0.09 -0.02 -0.02 0.09 -0.01 0.02 -0.09 49 50 51 A A A Frequencies -- 682.3363 703.0795 708.6007 Red. masses -- 6.6369 5.9962 3.6341 Frc consts -- 1.8206 1.7464 1.0751 IR Inten -- 43.8780 53.3156 44.9504 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.11 -0.04 0.13 0.03 0.04 -0.02 0.04 0.10 2 8 -0.02 0.02 -0.02 -0.01 -0.11 0.03 -0.04 -0.03 -0.04 3 6 0.03 0.00 0.00 -0.13 -0.03 0.01 -0.02 0.01 -0.01 4 6 -0.04 -0.03 0.04 0.04 0.03 -0.09 0.02 0.02 -0.00 5 6 0.00 -0.02 0.01 -0.01 0.04 -0.02 0.02 -0.02 0.00 6 1 0.07 -0.07 -0.01 -0.05 0.07 0.04 -0.05 0.03 0.02 7 1 -0.01 0.05 -0.02 0.05 -0.09 0.04 0.01 -0.08 0.01 8 1 0.03 -0.01 -0.02 -0.08 0.10 0.04 0.00 -0.05 0.01 9 1 -0.06 -0.03 0.02 0.15 0.08 -0.03 0.00 -0.06 -0.01 10 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.00 -0.00 -0.01 11 1 -0.02 0.00 0.01 0.11 -0.03 -0.12 0.03 -0.00 -0.03 12 1 -0.01 -0.04 -0.05 0.06 0.16 0.16 0.02 0.04 0.04 13 1 -0.02 0.01 0.01 0.12 -0.11 -0.19 0.03 -0.02 -0.05 14 6 0.02 0.01 -0.01 -0.14 -0.01 0.06 -0.02 0.01 0.04 15 6 -0.02 0.03 0.00 0.07 -0.12 0.02 0.00 -0.02 -0.01 16 6 -0.03 -0.03 0.01 0.09 0.05 -0.03 0.02 0.01 0.03 17 6 -0.01 -0.02 0.02 0.10 0.06 -0.06 0.02 0.00 -0.03 18 6 0.03 -0.04 -0.00 -0.11 0.17 -0.02 -0.01 0.04 0.01 19 6 0.03 0.01 -0.01 -0.14 0.02 0.02 -0.03 0.00 -0.02 20 1 0.01 0.03 0.01 -0.02 -0.06 -0.03 -0.03 -0.04 -0.11 21 35 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 22 1 -0.01 0.03 0.02 0.10 -0.11 -0.05 -0.01 -0.05 -0.11 23 1 0.00 -0.04 0.01 -0.07 0.12 -0.05 -0.02 0.00 -0.03 24 1 -0.01 0.04 0.01 0.10 -0.12 -0.06 -0.02 -0.06 -0.14 25 6 0.01 -0.01 -0.01 -0.15 0.08 0.05 0.09 -0.01 -0.03 26 6 -0.01 -0.01 -0.02 -0.00 -0.02 0.15 -0.01 -0.03 -0.08 27 6 -0.00 0.01 -0.01 0.03 0.03 0.16 0.01 0.03 -0.10 28 6 -0.02 -0.01 0.01 0.16 -0.10 -0.06 -0.09 0.01 0.03 29 6 0.02 0.00 0.02 -0.09 0.05 -0.14 0.05 0.03 0.06 30 6 0.01 -0.02 0.01 -0.12 -0.01 -0.13 0.04 -0.03 0.07 31 1 0.00 0.04 0.00 0.04 -0.04 -0.11 -0.08 -0.13 0.07 32 1 0.05 0.05 -0.01 -0.21 0.19 0.03 0.09 -0.08 -0.02 33 1 -0.01 0.03 -0.01 0.17 -0.08 -0.05 -0.13 -0.13 0.07 34 1 0.04 0.05 -0.01 -0.15 0.18 0.11 0.10 -0.08 -0.07 35 1 -0.00 0.03 -0.01 0.10 -0.06 0.02 -0.10 -0.11 -0.01 36 6 -0.05 -0.29 0.11 -0.00 -0.03 0.01 -0.01 0.01 0.01 37 6 0.21 -0.06 0.14 0.03 0.01 0.01 0.01 -0.01 -0.03 38 6 0.21 -0.03 0.12 0.01 0.02 0.00 -0.02 0.02 0.02 39 6 0.05 0.30 -0.12 0.00 0.03 -0.01 0.01 -0.02 -0.03 40 6 -0.23 -0.05 -0.10 -0.04 -0.02 -0.01 -0.01 0.01 0.02 41 6 -0.22 -0.07 -0.08 -0.02 -0.02 0.00 0.02 -0.01 -0.02 42 1 -0.06 0.15 -0.11 0.01 0.01 -0.01 0.02 -0.01 -0.02 43 1 -0.13 -0.34 0.09 -0.02 -0.06 -0.01 -0.05 0.05 0.09 44 1 0.06 0.30 -0.11 0.04 0.03 -0.01 0.01 -0.01 -0.00 45 1 -0.01 -0.33 0.16 -0.00 -0.03 -0.01 -0.05 0.05 0.09 46 1 0.14 0.16 -0.00 0.03 0.00 -0.00 0.01 -0.01 -0.00 47 6 -0.00 0.00 -0.00 0.01 -0.01 -0.06 0.07 -0.01 -0.13 48 6 -0.01 -0.01 -0.01 -0.01 -0.05 0.00 -0.01 -0.13 0.00 49 6 0.02 -0.01 -0.02 0.04 -0.04 0.01 0.14 -0.07 0.00 50 6 -0.02 -0.01 0.00 -0.04 0.00 0.06 -0.06 0.02 0.14 51 6 0.02 -0.00 0.02 -0.00 0.05 -0.03 0.05 0.13 -0.08 52 6 -0.02 0.00 0.01 -0.06 0.03 -0.03 -0.10 0.06 -0.07 53 1 0.00 0.01 0.00 0.03 0.05 0.01 -0.34 -0.06 0.07 54 1 0.06 0.02 0.02 0.14 0.05 -0.10 -0.11 -0.07 -0.18 55 1 -0.02 0.02 -0.01 0.04 0.03 0.06 -0.39 -0.14 0.16 56 1 0.07 0.01 -0.02 0.15 0.03 -0.07 -0.07 -0.13 -0.15 57 1 -0.00 0.01 -0.00 0.03 0.01 0.04 -0.31 -0.18 0.10 52 53 54 A A A Frequencies -- 713.7086 714.6233 715.6311 Red. masses -- 1.7080 1.7771 1.9012 Frc consts -- 0.5126 0.5347 0.5737 IR Inten -- 12.0581 79.6902 176.7898 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.01 0.02 0.04 2 8 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 3 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.00 4 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.03 0.02 0.01 5 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 6 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.04 0.03 -0.01 7 1 -0.00 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.05 -0.00 8 1 0.02 -0.04 -0.00 -0.02 0.02 0.01 0.01 -0.06 0.01 9 1 0.02 0.02 0.02 0.00 -0.02 -0.01 0.04 -0.00 0.02 10 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 11 1 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.01 12 1 -0.01 -0.00 -0.01 0.01 0.02 0.02 -0.01 0.02 0.01 13 1 -0.02 0.02 0.03 0.02 -0.02 -0.03 -0.01 0.01 0.00 14 6 -0.04 -0.04 -0.11 0.01 0.02 0.05 -0.06 -0.04 -0.10 15 6 0.02 0.01 0.05 -0.00 -0.02 -0.02 0.02 -0.00 0.05 16 6 -0.02 -0.03 -0.09 0.02 0.02 0.04 -0.01 -0.03 -0.08 17 6 0.02 0.02 0.04 0.00 -0.00 -0.02 0.03 0.02 0.03 18 6 -0.02 -0.01 -0.05 -0.00 0.02 0.02 -0.03 0.01 -0.05 19 6 0.01 0.02 0.05 -0.01 -0.01 -0.02 -0.01 0.03 0.05 20 1 0.08 0.11 0.29 -0.04 -0.05 -0.13 0.08 0.10 0.27 21 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 0.09 0.11 0.29 -0.03 -0.06 -0.14 0.10 0.10 0.27 23 1 0.01 0.04 0.08 -0.01 -0.01 -0.04 0.00 0.05 0.08 24 1 0.11 0.13 0.37 -0.04 -0.07 -0.17 0.11 0.12 0.34 25 6 -0.00 0.01 0.00 0.01 -0.05 -0.00 0.01 -0.04 -0.01 26 6 -0.00 -0.01 0.01 0.01 0.03 -0.03 0.01 0.02 -0.03 27 6 0.01 0.02 0.00 -0.02 -0.07 -0.02 -0.02 -0.06 -0.02 28 6 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.02 0.03 0.01 29 6 0.00 0.02 -0.01 -0.01 -0.07 0.03 -0.01 -0.05 0.02 30 6 -0.01 -0.01 -0.00 0.02 0.02 0.02 0.02 0.02 0.02 31 1 -0.02 -0.07 0.01 0.08 0.25 -0.01 0.06 0.21 -0.01 32 1 -0.02 -0.03 0.00 0.07 0.12 -0.02 0.06 0.09 -0.02 33 1 -0.03 -0.09 0.01 0.09 0.31 -0.02 0.07 0.26 -0.01 34 1 -0.02 -0.03 0.01 0.07 0.10 -0.03 0.07 0.08 -0.03 35 1 -0.02 -0.07 0.01 0.07 0.24 -0.03 0.06 0.20 -0.03 36 6 -0.02 0.02 0.04 -0.02 0.02 0.04 0.01 -0.01 -0.03 37 6 0.02 -0.02 -0.03 0.02 -0.02 -0.04 -0.01 0.01 0.02 38 6 -0.04 0.04 0.07 -0.04 0.03 0.07 0.02 -0.02 -0.05 39 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.00 0.01 40 6 -0.04 0.04 0.07 -0.04 0.03 0.07 0.03 -0.02 -0.05 41 6 0.02 -0.02 -0.03 0.02 -0.02 -0.03 -0.01 0.01 0.02 42 1 0.15 -0.14 -0.28 0.13 -0.12 -0.24 -0.11 0.10 0.20 43 1 0.08 -0.07 -0.15 0.05 -0.05 -0.11 -0.07 0.07 0.13 44 1 0.19 -0.17 -0.36 0.16 -0.15 -0.30 -0.14 0.13 0.26 45 1 0.07 -0.07 -0.14 0.05 -0.05 -0.10 -0.07 0.07 0.13 46 1 0.15 -0.14 -0.28 0.13 -0.12 -0.23 -0.10 0.09 0.19 47 6 0.02 0.01 0.01 -0.04 -0.03 -0.03 -0.02 -0.02 -0.04 48 6 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.03 -0.03 -0.00 49 6 0.02 0.02 -0.00 -0.05 -0.06 0.00 -0.02 -0.06 0.00 50 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.01 0.02 0.05 51 6 0.02 0.00 0.00 -0.07 -0.01 -0.01 -0.05 0.02 -0.02 52 6 -0.01 -0.01 0.00 0.02 0.04 -0.02 -0.00 0.04 -0.03 53 1 -0.08 -0.04 0.00 0.22 0.11 -0.01 0.14 0.08 0.00 54 1 -0.04 -0.01 0.01 0.09 0.03 -0.05 0.07 0.02 -0.07 55 1 -0.10 -0.05 -0.00 0.26 0.14 0.01 0.17 0.10 0.03 56 1 -0.04 -0.01 0.01 0.10 0.01 -0.05 0.08 0.00 -0.07 57 1 -0.08 -0.04 0.00 0.22 0.10 0.01 0.14 0.05 0.02 55 56 57 A A A Frequencies -- 718.0480 743.3232 759.1793 Red. masses -- 1.7715 5.1692 2.1970 Frc consts -- 0.5381 1.6828 0.7460 IR Inten -- 9.5891 336.4933 31.2041 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.02 -0.12 0.02 -0.08 0.02 0.00 0.00 2 8 -0.00 0.01 0.00 0.24 0.05 0.17 -0.02 -0.07 0.02 3 6 0.00 0.00 -0.00 -0.05 -0.05 0.01 0.00 -0.03 0.02 4 6 -0.00 -0.00 0.00 0.07 0.05 -0.04 -0.02 -0.03 -0.08 5 6 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.04 0.04 -0.02 6 1 0.01 -0.01 -0.01 -0.09 0.10 0.01 0.02 0.00 0.05 7 1 0.00 0.02 -0.00 0.01 -0.06 0.02 0.04 -0.00 0.04 8 1 0.01 -0.00 -0.00 -0.05 0.01 0.02 -0.10 0.19 0.03 9 1 -0.01 0.01 -0.00 0.10 0.05 -0.02 0.01 0.01 -0.07 10 6 -0.00 -0.00 0.00 0.01 -0.06 -0.08 -0.01 0.03 0.05 11 1 -0.00 0.00 0.00 0.03 -0.16 -0.14 -0.00 0.08 0.07 12 1 -0.00 -0.01 -0.00 0.03 -0.07 -0.01 -0.00 0.08 0.06 13 1 -0.01 0.00 0.01 0.04 -0.06 -0.03 0.01 0.02 -0.00 14 6 0.01 0.00 0.00 -0.14 0.01 0.04 0.04 -0.01 -0.02 15 6 -0.00 0.00 -0.00 0.01 -0.13 0.05 0.00 0.05 -0.02 16 6 -0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.02 -0.02 17 6 -0.01 -0.00 0.00 0.12 0.03 -0.05 -0.04 -0.01 0.01 18 6 0.01 -0.01 0.00 -0.10 0.16 -0.03 0.03 -0.05 0.02 19 6 0.01 -0.00 -0.00 -0.11 0.07 0.01 0.04 -0.03 -0.00 20 1 -0.00 -0.00 -0.01 -0.03 0.01 -0.02 0.01 0.00 0.03 21 35 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 22 1 -0.01 -0.00 -0.01 0.12 -0.05 -0.03 -0.03 0.02 0.05 23 1 0.00 -0.01 -0.00 -0.17 0.05 0.01 0.08 0.01 0.03 24 1 -0.01 -0.00 -0.02 0.08 -0.10 -0.01 -0.01 0.05 0.05 25 6 -0.04 -0.06 0.01 0.04 -0.01 -0.02 0.04 0.12 -0.01 26 6 0.01 0.05 0.01 -0.01 -0.01 -0.04 -0.03 -0.07 0.01 27 6 -0.04 -0.09 0.04 -0.01 -0.00 -0.06 0.01 0.02 0.01 28 6 0.04 0.03 -0.01 -0.06 0.01 0.02 -0.02 -0.09 0.01 29 6 -0.04 -0.10 -0.00 0.05 -0.01 0.05 -0.00 0.02 -0.01 30 6 0.01 0.05 -0.02 0.04 -0.02 0.05 -0.03 -0.07 0.00 31 1 0.11 0.34 -0.06 -0.01 0.01 0.04 0.02 0.05 -0.01 32 1 0.03 0.15 -0.01 0.12 0.00 -0.02 0.11 0.37 -0.04 33 1 0.17 0.43 -0.07 -0.05 0.05 0.00 0.10 0.26 -0.03 34 1 0.02 0.16 0.01 0.08 0.02 -0.05 0.12 0.36 -0.03 35 1 0.14 0.34 -0.03 -0.03 0.02 -0.01 0.02 0.03 -0.01 36 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.03 0.06 37 6 -0.01 0.00 0.00 0.02 -0.02 0.01 0.02 -0.02 -0.03 38 6 -0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.01 0.01 0.01 39 6 -0.00 0.00 0.01 0.01 0.01 -0.01 0.02 -0.02 -0.05 40 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 41 6 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.03 -0.02 -0.03 42 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.01 0.02 43 1 0.02 -0.01 -0.03 -0.03 0.01 0.06 -0.10 0.10 0.19 44 1 0.01 -0.01 -0.01 -0.05 0.04 0.03 -0.06 0.06 0.13 45 1 0.02 -0.01 -0.03 -0.02 -0.02 0.07 -0.10 0.09 0.19 46 1 0.00 -0.00 -0.01 -0.00 0.02 0.02 0.00 -0.00 0.02 47 6 0.06 0.03 0.02 -0.07 -0.02 0.03 -0.08 -0.04 0.00 48 6 -0.05 -0.00 0.01 0.05 0.05 -0.00 0.05 0.02 -0.00 49 6 0.07 0.06 -0.00 -0.02 0.03 -0.01 -0.01 -0.00 -0.00 50 6 -0.03 -0.02 -0.02 0.07 0.02 -0.05 0.06 0.03 -0.00 51 6 0.09 0.02 0.00 0.01 -0.03 0.04 -0.01 0.00 -0.00 52 6 -0.05 -0.04 0.01 0.08 -0.01 0.02 0.05 0.02 -0.01 53 1 -0.28 -0.12 0.01 -0.12 -0.08 0.01 -0.05 -0.02 0.01 54 1 -0.11 -0.04 0.04 -0.38 -0.15 0.12 -0.30 -0.13 0.02 55 1 -0.35 -0.17 0.01 -0.28 -0.12 -0.02 -0.22 -0.10 0.02 56 1 -0.13 -0.04 0.04 -0.38 -0.15 0.07 -0.30 -0.14 0.02 57 1 -0.30 -0.13 0.01 -0.12 -0.06 -0.02 -0.05 -0.02 0.01 58 59 60 A A A Frequencies -- 767.8500 771.2754 775.8958 Red. masses -- 2.2173 2.4984 2.7912 Frc consts -- 0.7702 0.8756 0.9900 IR Inten -- 6.2263 7.7806 10.2564 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.03 -0.04 0.05 -0.01 -0.01 0.01 -0.04 0.01 2 8 0.05 0.02 0.03 -0.05 0.06 -0.06 -0.04 0.11 -0.10 3 6 0.00 -0.01 -0.00 0.00 0.03 -0.01 0.01 0.07 -0.04 4 6 0.00 -0.00 -0.00 -0.01 0.01 0.10 -0.01 0.02 0.19 5 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 0.06 -0.08 0.05 6 1 -0.01 0.01 -0.00 0.05 -0.06 -0.07 0.06 -0.09 -0.12 7 1 -0.00 0.00 -0.00 -0.05 0.09 -0.06 -0.11 0.15 -0.11 8 1 -0.00 0.00 -0.00 0.12 -0.17 -0.04 0.23 -0.34 -0.08 9 1 0.01 0.02 -0.00 -0.02 0.04 0.09 -0.06 0.05 0.16 10 6 0.00 -0.00 -0.01 0.01 -0.03 -0.04 0.01 -0.04 -0.07 11 1 -0.01 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 -0.09 -0.08 12 1 -0.00 -0.02 -0.01 -0.00 -0.05 -0.07 -0.00 -0.13 -0.13 13 1 -0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.03 -0.00 0.02 14 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.01 15 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 16 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.03 17 6 0.01 0.00 -0.00 0.02 0.01 -0.00 0.04 0.01 0.00 18 6 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.03 19 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 20 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.01 -0.00 -0.00 0.01 -0.01 -0.04 0.01 -0.03 -0.11 23 1 -0.02 0.00 0.00 -0.04 -0.02 -0.04 -0.11 -0.05 -0.11 24 1 -0.00 -0.01 -0.00 -0.00 -0.03 -0.05 -0.02 -0.07 -0.10 25 6 0.02 0.06 -0.01 -0.05 -0.10 0.02 0.05 0.16 -0.02 26 6 -0.01 -0.03 0.00 0.02 0.05 0.02 -0.03 -0.07 0.01 27 6 -0.00 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.01 28 6 -0.02 -0.03 0.00 0.04 0.05 -0.02 -0.02 -0.09 0.01 29 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 30 6 0.00 -0.03 0.02 0.00 0.05 -0.02 -0.03 -0.06 -0.00 31 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 32 1 0.08 0.15 -0.03 -0.13 -0.24 0.04 0.11 0.39 -0.04 33 1 0.03 0.12 -0.02 -0.05 -0.20 0.01 0.11 0.30 -0.04 34 1 0.06 0.15 -0.02 -0.13 -0.24 0.05 0.12 0.37 -0.03 35 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 36 6 -0.06 0.06 0.11 -0.07 0.07 0.14 0.02 -0.02 -0.04 37 6 0.03 -0.03 -0.05 0.03 -0.03 -0.07 -0.01 0.01 0.01 38 6 -0.01 0.00 0.02 -0.01 0.01 0.02 -0.00 -0.00 -0.01 39 6 0.03 -0.04 -0.07 0.05 -0.04 -0.09 -0.01 0.00 0.03 40 6 -0.00 0.01 0.02 -0.02 0.01 0.02 0.01 -0.00 -0.00 41 6 0.04 -0.03 -0.06 0.03 -0.04 -0.07 -0.01 0.01 0.01 42 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 43 1 -0.15 0.15 0.28 -0.18 0.16 0.35 0.05 -0.04 -0.09 44 1 -0.12 0.09 0.20 -0.12 0.12 0.25 0.04 -0.05 -0.07 45 1 -0.16 0.14 0.29 -0.18 0.17 0.35 0.05 -0.04 -0.10 46 1 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 47 6 0.14 0.07 -0.00 -0.08 -0.03 0.01 -0.02 -0.01 0.00 48 6 -0.08 -0.01 0.00 0.03 0.02 -0.00 0.01 -0.00 0.00 49 6 0.00 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 50 6 -0.09 -0.05 -0.01 0.05 0.02 -0.01 0.01 0.01 0.00 51 6 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 52 6 -0.08 -0.03 0.01 0.04 0.02 -0.00 0.01 0.00 -0.00 53 1 0.05 0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 54 1 0.42 0.18 -0.01 -0.21 -0.09 0.02 -0.05 -0.02 0.00 55 1 0.30 0.12 -0.04 -0.14 -0.07 0.01 -0.02 -0.01 0.00 56 1 0.39 0.20 0.01 -0.20 -0.09 0.02 -0.04 -0.02 -0.00 57 1 0.02 0.03 -0.01 -0.00 0.01 0.00 0.02 -0.00 -0.00 61 62 63 A A A Frequencies -- 799.9322 861.8893 862.8948 Red. masses -- 1.5574 1.2477 1.2526 Frc consts -- 0.5871 0.5461 0.5495 IR Inten -- 36.2314 0.7512 0.1346 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 9 1 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 10 6 0.01 -0.03 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 13 1 0.02 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.03 0.04 0.11 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.02 -0.04 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.02 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.02 -0.04 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.03 0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.05 -0.07 -0.18 0.00 -0.00 0.00 -0.01 -0.01 -0.02 21 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.13 0.18 0.47 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.17 0.25 0.64 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.09 0.12 0.31 -0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 -0.00 27 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.01 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.01 0.04 -0.00 -0.00 -0.01 0.00 30 6 -0.00 -0.00 -0.00 0.01 0.04 -0.00 -0.00 -0.01 0.00 31 1 -0.00 -0.00 -0.00 -0.10 -0.26 0.03 0.02 0.05 -0.01 32 1 0.00 0.01 -0.00 -0.08 -0.25 0.03 0.02 0.05 -0.01 33 1 0.01 0.01 -0.00 0.01 0.03 -0.01 0.00 0.00 -0.00 34 1 0.00 0.01 -0.00 0.10 0.27 -0.03 -0.02 -0.05 0.01 35 1 -0.00 -0.00 0.00 0.09 0.24 -0.02 -0.02 -0.05 0.00 36 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 37 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.05 38 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.06 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 0.03 0.06 41 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.03 0.06 42 1 0.00 -0.00 -0.00 0.02 -0.02 -0.03 0.20 -0.19 -0.39 43 1 0.00 -0.00 -0.00 0.02 -0.02 -0.04 0.22 -0.20 -0.42 44 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 45 1 0.00 0.00 -0.00 -0.02 0.02 0.04 -0.23 0.21 0.43 46 1 -0.00 0.00 0.00 -0.02 0.02 0.03 -0.19 0.18 0.35 47 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 0.00 0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 0.00 49 6 -0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 50 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 0.06 0.02 -0.00 -0.00 -0.00 0.00 52 6 0.00 0.00 -0.00 0.05 0.02 -0.00 -0.00 -0.00 0.00 53 1 -0.00 -0.00 -0.00 -0.38 -0.14 0.03 0.01 0.01 -0.00 54 1 -0.00 -0.00 -0.00 -0.38 -0.17 0.03 0.01 0.00 -0.00 55 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 56 1 -0.00 -0.00 0.00 0.39 0.18 -0.03 -0.01 -0.01 0.00 57 1 0.00 -0.00 -0.00 0.35 0.15 -0.02 -0.01 -0.00 0.00 64 65 66 A A A Frequencies -- 867.0924 892.5548 908.2975 Red. masses -- 1.2456 2.5859 2.1551 Frc consts -- 0.5518 1.2138 1.0476 IR Inten -- 0.4998 35.6643 54.9418 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 2 8 0.00 0.00 -0.00 -0.08 -0.05 -0.02 0.01 0.16 -0.07 3 6 -0.00 -0.00 0.00 0.24 -0.01 -0.01 0.01 -0.11 0.12 4 6 -0.00 -0.00 0.00 -0.02 -0.06 -0.05 -0.02 -0.03 -0.04 5 6 0.00 -0.00 -0.00 -0.05 0.04 -0.02 -0.03 0.01 -0.03 6 1 0.00 -0.00 0.00 0.05 -0.03 0.03 0.04 -0.03 0.06 7 1 -0.00 0.00 -0.00 0.00 0.06 0.02 0.07 -0.05 0.05 8 1 -0.00 -0.00 0.00 -0.08 0.18 0.01 -0.11 0.19 0.04 9 1 0.01 0.00 0.01 -0.13 -0.07 -0.11 0.11 0.00 0.03 10 6 -0.00 -0.00 -0.00 0.10 0.04 0.06 0.01 -0.10 0.02 11 1 0.00 0.00 -0.00 -0.24 0.24 0.39 -0.03 0.30 0.23 12 1 0.00 0.01 0.01 -0.08 -0.32 -0.48 -0.02 0.12 -0.12 13 1 -0.00 -0.01 -0.01 -0.22 0.18 0.18 0.02 -0.20 -0.44 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.04 15 6 0.00 0.00 -0.00 -0.02 -0.04 0.02 -0.01 -0.00 -0.03 16 6 0.00 0.00 -0.00 -0.04 -0.08 0.04 0.01 0.01 0.00 17 6 -0.00 0.00 0.00 0.07 0.00 -0.03 0.00 0.00 0.02 18 6 0.00 -0.00 -0.00 -0.09 0.12 -0.02 -0.00 0.02 0.03 19 6 0.00 -0.00 0.00 -0.07 0.07 0.01 -0.03 -0.03 -0.10 20 1 0.00 -0.00 -0.00 -0.12 0.06 -0.09 0.15 0.22 0.55 21 35 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.08 -0.02 0.02 -0.03 -0.08 -0.12 23 1 0.00 -0.00 -0.00 -0.15 -0.01 0.06 0.01 -0.01 -0.04 24 1 0.00 0.00 0.00 0.01 -0.04 -0.01 0.04 0.06 0.11 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.02 -0.06 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.02 0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.11 -0.37 0.04 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 32 1 -0.14 -0.39 0.05 -0.01 -0.02 0.00 -0.00 0.02 0.00 33 1 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.02 0.00 34 1 0.14 0.40 -0.04 0.01 0.02 -0.00 0.00 -0.00 -0.00 35 1 0.14 0.37 -0.03 0.00 0.01 -0.00 -0.01 -0.02 0.01 36 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 37 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 38 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 40 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 41 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 42 1 0.01 -0.01 -0.03 0.01 0.00 0.01 -0.03 0.01 0.01 43 1 0.02 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.02 -0.01 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 45 1 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 46 1 -0.02 0.01 0.03 -0.00 -0.01 0.00 -0.02 0.03 0.02 47 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 48 6 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 0.04 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 6 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 52 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 53 1 0.24 0.09 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 54 1 0.28 0.12 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 55 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 0.00 56 1 -0.26 -0.12 0.02 0.00 0.00 0.00 0.02 0.01 0.00 57 1 -0.24 -0.11 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 921.4138 923.2887 938.1938 Red. masses -- 1.3676 1.7436 1.3735 Frc consts -- 0.6841 0.8757 0.7123 IR Inten -- 0.5447 43.4516 0.4118 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 2 8 0.00 -0.00 0.00 -0.02 -0.09 0.03 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.01 0.02 0.09 -0.05 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.00 0.02 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 6 1 -0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.02 0.01 7 1 0.00 -0.01 -0.00 -0.03 0.03 -0.02 0.01 -0.04 0.01 8 1 0.00 -0.01 0.00 0.03 -0.05 -0.01 -0.01 -0.00 0.01 9 1 -0.01 -0.02 -0.00 -0.07 -0.05 -0.02 -0.01 -0.04 -0.00 10 6 -0.00 0.01 0.01 0.00 0.04 -0.04 -0.00 -0.00 0.00 11 1 -0.01 0.00 0.01 0.03 -0.20 -0.17 -0.00 0.01 0.00 12 1 -0.00 -0.00 0.00 0.02 -0.10 0.05 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.01 0.00 0.10 0.23 0.01 -0.01 -0.01 14 6 -0.01 -0.01 -0.02 0.03 0.04 0.08 -0.00 -0.00 -0.00 15 6 0.03 0.04 0.10 -0.01 -0.03 -0.04 0.00 0.00 0.00 16 6 0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 17 6 -0.03 -0.04 -0.11 0.01 0.01 0.03 -0.00 -0.00 0.00 18 6 0.01 0.02 0.04 0.01 0.02 0.03 -0.00 -0.00 -0.00 19 6 -0.01 -0.02 -0.05 -0.04 -0.06 -0.14 0.00 0.00 0.01 20 1 0.09 0.11 0.30 0.20 0.27 0.73 -0.01 -0.02 -0.04 21 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.17 0.23 0.60 -0.05 -0.05 -0.20 -0.00 -0.00 -0.00 23 1 -0.03 -0.05 -0.13 -0.03 -0.01 -0.01 0.00 0.00 0.00 24 1 -0.16 -0.22 -0.57 0.05 0.07 0.20 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.07 -0.01 27 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.08 0.01 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 30 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.08 -0.01 31 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.16 -0.46 0.05 32 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.05 -0.01 33 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.16 0.48 -0.05 34 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.15 -0.43 0.04 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 37 6 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 0.03 38 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.02 -0.04 40 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.02 0.03 42 1 0.01 -0.01 -0.02 0.05 -0.03 -0.07 0.10 -0.09 -0.19 43 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.03 44 1 -0.01 0.01 0.02 -0.05 0.05 0.08 -0.11 0.11 0.22 45 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 46 1 0.01 -0.01 -0.02 0.04 -0.04 -0.07 0.10 -0.10 -0.20 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 51 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 52 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 53 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.13 -0.05 0.01 54 1 0.00 0.00 0.00 0.01 0.01 0.01 0.05 0.02 -0.00 55 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.14 0.06 -0.01 56 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 57 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.13 -0.06 0.01 70 71 72 A A A Frequencies -- 941.0318 946.9556 987.6199 Red. masses -- 1.3994 1.3497 1.2669 Frc consts -- 0.7301 0.7131 0.7281 IR Inten -- 1.4459 1.7713 14.2017 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 2 8 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.08 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.07 0.06 6 1 0.00 -0.00 0.00 0.03 -0.03 -0.02 0.32 -0.35 -0.16 7 1 0.01 -0.01 0.00 -0.01 0.05 -0.01 -0.12 0.43 -0.08 8 1 -0.01 0.01 0.00 0.03 -0.01 -0.02 0.23 -0.03 -0.14 9 1 0.01 0.00 0.01 -0.01 0.05 -0.02 0.05 0.63 -0.13 10 6 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 11 1 -0.01 0.04 0.03 0.01 0.00 -0.00 0.01 0.05 0.04 12 1 -0.00 0.02 -0.01 0.00 0.01 0.01 -0.00 0.05 0.04 13 1 -0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.02 14 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 20 1 -0.02 -0.03 -0.08 0.00 0.01 0.01 0.01 0.02 0.03 21 35 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 0.02 23 1 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.02 -0.04 24 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 0.02 25 6 0.01 0.03 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 26 6 -0.02 -0.04 0.00 -0.01 -0.02 -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 -0.01 28 6 0.02 0.04 -0.00 0.02 0.03 -0.01 -0.01 -0.00 0.00 29 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 30 6 -0.01 -0.04 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 31 1 0.08 0.23 -0.03 0.03 0.15 -0.02 -0.01 -0.05 0.00 32 1 -0.01 -0.02 0.01 0.01 0.03 -0.00 0.01 0.00 0.00 33 1 -0.08 -0.24 0.03 -0.05 -0.16 0.01 0.01 0.04 0.00 34 1 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.05 -0.00 35 1 0.08 0.22 -0.02 0.05 0.15 -0.02 -0.00 -0.00 0.00 36 6 0.02 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.01 37 6 -0.04 0.03 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 6 0.04 -0.04 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 40 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 6 -0.04 0.03 0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.20 -0.18 -0.38 -0.00 0.01 0.01 0.01 -0.01 -0.01 43 1 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.23 0.22 0.45 0.01 -0.01 -0.01 -0.01 0.01 0.01 45 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 46 1 0.21 -0.20 -0.39 -0.01 0.01 0.01 0.00 -0.01 -0.00 47 6 0.01 0.00 0.00 -0.04 -0.02 0.00 0.01 0.01 0.01 48 6 -0.01 -0.00 0.00 0.08 0.04 -0.00 -0.01 0.00 -0.00 49 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 50 6 0.01 0.01 0.00 -0.09 -0.04 0.01 0.01 0.00 0.00 51 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 52 6 -0.01 -0.01 0.00 0.08 0.03 -0.01 -0.00 -0.00 -0.00 53 1 0.06 0.02 -0.00 -0.48 -0.19 0.02 0.02 0.01 -0.00 54 1 -0.03 -0.01 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 55 1 -0.06 -0.02 0.01 0.52 0.24 -0.04 -0.04 -0.02 0.01 56 1 0.02 0.00 -0.01 0.02 0.01 -0.02 0.01 -0.00 -0.00 57 1 0.05 0.02 -0.00 -0.49 -0.22 0.03 0.03 0.02 -0.00 73 74 75 A A A Frequencies -- 994.0378 995.1895 995.7268 Red. masses -- 1.3850 1.3462 1.3893 Frc consts -- 0.8063 0.7856 0.8116 IR Inten -- 0.7645 0.6805 0.0722 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -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 -0.01 -0.01 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 6 1 -0.02 0.03 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 7 1 -0.00 -0.02 -0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 8 1 -0.00 -0.02 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 9 1 -0.03 -0.04 -0.01 -0.02 0.03 -0.02 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 1 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 12 1 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.02 0.03 0.08 -0.00 -0.01 -0.02 16 6 -0.00 -0.01 -0.01 -0.03 -0.04 -0.11 0.01 0.01 0.03 17 6 0.00 0.00 0.01 0.02 0.02 0.06 -0.01 -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 -0.01 -0.01 -0.02 0.00 0.01 0.00 20 1 0.00 0.00 0.01 0.02 0.03 0.07 -0.01 -0.01 -0.04 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.01 -0.02 -0.04 -0.09 -0.14 -0.34 0.02 0.03 0.09 23 1 0.02 0.03 0.08 0.18 0.24 0.63 -0.05 -0.06 -0.17 24 1 -0.02 -0.02 -0.05 -0.13 -0.18 -0.45 0.04 0.04 0.12 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.03 -0.08 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 27 6 0.02 0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 28 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.03 -0.08 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 30 6 0.02 0.07 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 31 1 -0.14 -0.39 0.05 0.02 0.05 -0.01 -0.00 -0.01 -0.00 32 1 0.15 0.43 -0.05 -0.02 -0.06 0.01 0.00 0.01 -0.00 33 1 -0.02 -0.08 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 34 1 -0.12 -0.34 0.04 0.01 0.04 -0.00 -0.00 -0.01 0.00 35 1 0.14 0.41 -0.03 -0.02 -0.05 0.00 0.00 0.01 0.00 36 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.05 0.03 0.07 38 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.06 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 40 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.04 0.04 0.07 41 6 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.04 -0.04 -0.07 42 1 0.00 -0.01 -0.01 -0.06 0.05 0.11 -0.22 0.20 0.42 43 1 -0.00 0.00 0.00 0.05 -0.05 -0.10 0.21 -0.19 -0.39 44 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.03 0.04 45 1 0.01 -0.01 -0.01 -0.05 0.04 0.09 -0.17 0.15 0.32 46 1 -0.01 0.00 0.01 0.06 -0.05 -0.10 0.21 -0.21 -0.40 47 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 49 6 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 50 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 52 6 0.04 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 53 1 -0.22 -0.08 0.01 0.01 0.00 -0.00 -0.03 -0.01 0.00 54 1 0.24 0.11 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.00 55 1 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 56 1 -0.18 -0.08 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.00 57 1 0.23 0.09 -0.02 -0.01 -0.00 -0.00 0.03 0.01 -0.00 76 77 78 A A A Frequencies -- 998.8557 1009.2671 1012.0245 Red. masses -- 1.3884 1.3167 1.3447 Frc consts -- 0.8161 0.7902 0.8114 IR Inten -- 1.3114 0.2351 0.2406 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 7 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 8 1 -0.02 0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.03 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 10 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 12 1 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -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 -0.01 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 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.01 -0.05 0.01 0.00 -0.00 0.00 -0.04 -0.04 -0.02 27 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.03 0.08 -0.01 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.10 -0.00 29 6 -0.02 -0.04 0.00 0.00 0.00 -0.00 0.02 0.07 -0.01 30 6 0.02 0.04 -0.02 0.00 -0.00 -0.00 -0.02 -0.03 0.03 31 1 -0.06 -0.25 0.02 0.00 0.00 -0.00 0.07 0.23 0.01 32 1 0.06 0.20 -0.02 -0.01 -0.02 0.00 -0.15 -0.43 0.05 33 1 0.00 0.03 0.01 0.01 0.03 -0.00 0.21 0.50 -0.07 34 1 -0.07 -0.23 0.03 -0.01 -0.02 0.00 -0.17 -0.49 0.05 35 1 0.09 0.24 -0.01 0.01 0.01 -0.00 0.08 0.30 -0.04 36 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 38 6 0.00 -0.00 -0.01 -0.04 0.03 0.07 0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 0.04 -0.05 -0.07 -0.00 0.00 0.00 40 6 -0.00 0.00 0.00 -0.03 0.03 0.06 0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.01 -0.01 -0.04 -0.00 0.00 0.00 42 1 -0.01 0.01 0.02 -0.13 0.11 0.21 0.01 -0.01 -0.02 43 1 0.01 -0.01 -0.01 0.20 -0.18 -0.38 -0.01 0.01 0.02 44 1 0.01 -0.00 -0.01 -0.24 0.20 0.44 0.01 -0.01 -0.02 45 1 -0.01 0.01 0.03 0.23 -0.21 -0.43 -0.01 0.01 0.02 46 1 0.01 -0.01 -0.02 -0.13 0.15 0.27 0.01 -0.01 -0.01 47 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 6 0.08 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 49 6 -0.07 -0.03 0.01 0.00 0.00 0.00 0.02 0.01 -0.00 50 6 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.01 51 6 0.07 0.03 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 52 6 -0.08 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 53 1 0.43 0.18 0.01 0.02 0.01 -0.00 0.02 -0.00 -0.01 54 1 -0.36 -0.16 0.03 -0.03 -0.02 0.00 -0.06 -0.03 0.01 55 1 -0.01 -0.02 -0.02 0.03 0.01 0.00 0.10 0.05 0.00 56 1 0.36 0.17 -0.01 -0.01 -0.00 0.00 -0.11 -0.05 0.01 57 1 -0.40 -0.18 0.04 -0.00 -0.00 -0.01 0.07 0.04 -0.01 79 80 81 A A A Frequencies -- 1013.7135 1014.6833 1016.1718 Red. masses -- 1.4560 5.3353 5.8839 Frc consts -- 0.8815 3.2365 3.5797 IR Inten -- 0.1446 9.6650 3.2157 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 0.00 -0.00 3 6 -0.00 0.01 0.01 -0.00 -0.05 -0.02 0.01 -0.02 -0.02 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 0.02 0.01 6 1 0.03 -0.03 0.01 -0.07 0.07 -0.05 -0.07 0.08 -0.02 7 1 0.01 0.01 0.01 -0.07 0.02 -0.04 -0.04 -0.02 -0.02 8 1 -0.01 0.04 0.00 0.06 -0.14 -0.02 0.03 -0.11 -0.00 9 1 0.04 0.03 0.02 -0.10 -0.02 -0.06 -0.09 -0.07 -0.05 10 6 0.00 -0.00 -0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 11 1 -0.01 -0.00 0.00 0.03 -0.00 -0.02 0.00 0.01 0.01 12 1 -0.00 -0.02 -0.02 0.01 0.07 0.10 -0.00 0.02 0.03 13 1 -0.01 0.00 0.00 0.03 -0.00 0.01 -0.00 0.01 0.01 14 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.01 -0.02 0.01 -0.18 0.31 -0.08 0.03 -0.05 0.01 16 6 0.00 0.00 -0.00 -0.02 -0.05 0.03 0.00 0.01 -0.00 17 6 -0.02 0.00 0.00 0.30 -0.02 -0.07 -0.05 0.00 0.01 18 6 0.00 -0.01 0.00 -0.03 0.08 -0.02 -0.00 -0.01 0.00 19 6 0.01 0.02 -0.01 -0.11 -0.29 0.14 0.02 0.05 -0.03 20 1 -0.00 0.02 -0.01 0.02 -0.38 0.14 0.00 0.07 -0.02 21 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.02 0.01 0.00 0.31 -0.04 -0.06 -0.05 -0.01 0.02 23 1 -0.01 0.01 0.00 0.09 -0.12 -0.01 -0.02 0.01 -0.01 24 1 0.01 -0.03 -0.00 -0.12 0.38 -0.06 0.02 -0.06 0.03 25 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.01 26 6 0.04 -0.01 0.03 0.04 -0.01 0.04 0.16 -0.06 0.14 27 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 28 6 -0.04 0.03 0.02 -0.05 0.02 0.02 -0.20 0.07 0.07 29 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.00 -0.05 0.01 -0.01 -0.06 0.03 -0.03 -0.21 31 1 -0.00 -0.07 -0.04 0.01 -0.01 -0.06 0.03 -0.03 -0.22 32 1 0.03 0.08 -0.02 0.00 0.01 -0.01 -0.01 -0.03 -0.02 33 1 -0.07 -0.05 0.03 -0.05 0.02 0.02 -0.18 0.14 0.07 34 1 0.02 0.04 -0.00 0.00 -0.01 0.01 -0.01 -0.10 0.03 35 1 0.03 -0.03 0.03 0.05 -0.00 0.04 0.20 0.04 0.14 36 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 37 6 -0.02 -0.01 -0.01 -0.04 -0.02 -0.00 0.12 0.07 0.03 38 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 39 6 0.00 0.02 -0.01 0.00 0.04 -0.01 -0.03 -0.13 0.05 40 6 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 41 6 0.01 -0.01 0.02 0.03 -0.02 0.02 -0.10 0.06 -0.08 42 1 0.03 -0.02 -0.00 0.04 -0.02 0.01 -0.10 0.04 -0.10 43 1 -0.00 0.01 0.02 -0.02 0.01 0.04 -0.03 0.01 0.02 44 1 0.01 0.02 -0.02 0.04 0.02 -0.06 -0.01 -0.15 0.02 45 1 -0.00 0.00 -0.00 -0.03 0.04 0.07 -0.01 0.00 0.03 46 1 -0.02 -0.01 -0.00 -0.00 -0.06 -0.07 0.13 0.05 0.04 47 6 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.03 48 6 -0.03 -0.04 0.02 -0.02 0.02 -0.03 -0.09 0.17 -0.20 49 6 0.08 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 50 6 -0.08 -0.05 -0.02 -0.02 0.01 0.04 -0.02 0.08 0.26 51 6 0.07 0.03 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 52 6 -0.05 0.01 0.01 0.01 -0.04 -0.01 0.10 -0.25 -0.05 53 1 0.23 0.12 0.00 0.08 -0.01 -0.01 0.09 -0.27 -0.01 54 1 -0.41 -0.18 0.02 -0.10 -0.05 0.01 -0.03 -0.02 0.01 55 1 0.50 0.21 -0.07 0.10 0.06 0.03 -0.01 0.10 0.27 56 1 -0.46 -0.22 0.04 -0.08 -0.04 0.01 0.01 0.02 0.00 57 1 0.28 0.10 -0.00 0.03 0.05 -0.03 -0.10 0.21 -0.18 82 83 84 A A A Frequencies -- 1017.0411 1018.9858 1031.0778 Red. masses -- 4.7563 4.5980 1.7936 Frc consts -- 2.8986 2.8129 1.1234 IR Inten -- 0.9677 0.9307 36.4745 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 2 8 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.00 3 6 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.02 0.15 0.08 4 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.03 0.05 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.06 -0.06 -0.07 6 1 0.02 -0.01 0.03 -0.00 0.00 0.00 0.28 -0.28 0.17 7 1 0.04 -0.04 0.03 0.00 -0.01 0.00 0.24 -0.02 0.14 8 1 -0.04 0.06 0.02 -0.01 0.02 0.00 -0.20 0.49 0.05 9 1 0.04 -0.03 0.04 -0.01 -0.02 0.00 0.40 0.17 0.26 10 6 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.04 -0.04 -0.08 11 1 -0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.05 -0.05 -0.03 12 1 -0.00 -0.00 -0.04 0.00 -0.01 -0.00 -0.00 -0.16 -0.22 13 1 -0.01 -0.02 -0.05 -0.01 0.01 0.02 -0.05 -0.00 -0.01 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.02 15 6 0.03 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.03 0.00 16 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 17 6 -0.04 0.01 0.01 0.01 -0.00 -0.00 0.03 0.01 -0.01 18 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.00 19 6 0.02 0.04 -0.02 -0.00 -0.01 0.01 -0.01 -0.05 0.03 20 1 -0.02 0.05 -0.02 0.00 -0.01 0.01 -0.00 -0.08 -0.02 21 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.04 0.02 0.00 0.01 -0.00 -0.00 0.03 0.06 -0.03 23 1 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.01 0.02 24 1 0.02 -0.05 0.00 -0.01 0.02 0.00 -0.00 0.02 -0.08 25 6 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 0.10 -0.04 0.09 0.15 -0.05 0.13 0.00 -0.00 0.01 27 6 0.01 0.02 0.00 0.01 0.02 0.01 0.00 -0.00 -0.01 28 6 -0.14 0.03 0.05 -0.19 0.05 0.07 -0.00 0.00 0.00 29 6 0.00 0.02 -0.00 0.01 0.03 -0.01 0.01 -0.00 0.01 30 6 0.02 -0.04 -0.14 0.02 -0.06 -0.20 0.00 0.00 -0.01 31 1 0.04 0.09 -0.16 0.05 0.14 -0.23 -0.01 -0.00 -0.01 32 1 -0.04 -0.12 -0.00 -0.05 -0.18 -0.01 0.01 -0.00 0.01 33 1 -0.10 0.16 0.03 -0.15 0.23 0.04 -0.00 0.01 -0.00 34 1 -0.03 -0.11 0.03 -0.04 -0.14 0.03 -0.01 -0.01 -0.01 35 1 0.14 0.04 0.09 0.20 0.03 0.12 0.01 0.01 0.00 36 6 -0.02 -0.05 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 37 6 -0.24 -0.15 -0.08 0.09 0.06 0.03 0.02 0.01 0.01 38 6 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 39 6 0.05 0.26 -0.11 -0.02 -0.10 0.04 -0.01 -0.02 0.01 40 6 0.01 0.01 0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 41 6 0.20 -0.13 0.17 -0.08 0.05 -0.06 -0.01 0.01 -0.01 42 1 0.22 -0.09 0.18 -0.08 0.04 -0.07 -0.02 0.00 -0.01 43 1 0.05 -0.02 -0.02 -0.02 0.01 0.00 0.02 0.00 0.01 44 1 0.03 0.31 -0.05 -0.01 -0.11 0.02 -0.01 -0.02 0.00 45 1 0.02 -0.02 -0.10 -0.01 0.01 0.03 -0.02 -0.00 -0.00 46 1 -0.32 -0.08 0.00 0.11 0.04 -0.00 0.03 -0.00 0.00 47 6 -0.00 -0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 48 6 0.01 0.02 -0.02 0.08 -0.14 0.17 -0.01 0.02 -0.02 49 6 -0.03 -0.02 -0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.00 50 6 0.03 0.02 0.02 0.04 -0.05 -0.21 0.00 0.01 0.02 51 6 -0.04 -0.01 0.00 -0.04 -0.02 0.01 -0.02 0.01 -0.01 52 6 0.03 -0.01 -0.01 -0.05 0.22 0.03 0.02 -0.02 -0.00 53 1 -0.17 -0.09 -0.01 -0.32 0.14 -0.02 -0.07 -0.06 0.04 54 1 0.21 0.09 -0.02 0.25 0.12 -0.01 0.04 0.04 -0.01 55 1 -0.21 -0.08 0.04 -0.18 -0.14 -0.20 -0.02 -0.01 0.02 56 1 0.18 0.09 -0.02 0.11 0.05 -0.04 0.01 -0.01 0.01 57 1 -0.12 -0.03 -0.01 0.03 -0.19 0.16 0.00 0.03 -0.01 85 86 87 A A A Frequencies -- 1043.7356 1044.7270 1046.5487 Red. masses -- 3.4774 3.2831 2.9424 Frc consts -- 2.2320 2.1112 1.8988 IR Inten -- 3.7710 1.6933 4.8103 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 -0.01 0.00 0.01 0.02 -0.02 0.00 0.01 2 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 4 6 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 5 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 6 1 -0.04 0.04 -0.02 0.04 -0.04 0.01 0.04 -0.04 0.01 7 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.02 0.02 0.01 8 1 0.02 -0.06 -0.00 0.00 0.03 -0.00 -0.01 0.05 -0.00 9 1 -0.04 -0.03 -0.03 0.01 0.03 -0.00 0.03 0.03 0.01 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 11 1 0.01 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 12 1 0.00 0.02 0.03 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 13 1 0.01 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 21 35 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 0.00 0.01 -0.00 0.00 0.01 -0.00 23 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 25 6 0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.10 -0.04 -0.04 26 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.10 27 6 0.00 0.00 0.06 0.00 -0.00 0.00 0.03 0.01 0.25 28 6 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.09 0.04 0.03 29 6 -0.03 0.01 -0.04 -0.01 0.00 -0.01 -0.14 0.03 -0.20 30 6 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.07 -0.02 0.08 31 1 0.05 -0.02 0.03 0.04 -0.03 0.01 0.35 -0.09 0.12 32 1 0.01 -0.01 -0.10 -0.00 0.01 -0.02 0.06 -0.08 -0.48 33 1 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.10 0.03 0.04 34 1 0.07 -0.01 0.07 0.04 -0.01 0.01 0.38 -0.09 0.32 35 1 0.03 -0.03 -0.06 -0.00 -0.01 -0.01 0.17 -0.09 -0.31 36 6 -0.03 -0.14 0.06 -0.01 -0.05 0.02 0.00 0.02 -0.01 37 6 0.07 -0.03 0.05 0.03 -0.01 0.02 -0.01 0.01 -0.01 38 6 -0.21 0.08 -0.15 -0.07 0.03 -0.05 0.04 -0.02 0.03 39 6 0.01 0.07 -0.03 0.00 0.03 -0.01 -0.00 -0.02 0.01 40 6 0.24 0.07 0.09 0.08 0.02 0.03 -0.04 -0.01 -0.02 41 6 -0.08 -0.02 -0.03 -0.03 -0.01 -0.01 0.01 0.00 0.01 42 1 -0.22 -0.22 -0.01 -0.07 -0.08 -0.01 0.04 0.03 -0.00 43 1 0.34 -0.18 0.26 0.12 -0.07 0.10 -0.07 0.05 -0.05 44 1 0.01 0.09 -0.03 0.01 0.03 -0.01 -0.01 -0.02 0.00 45 1 -0.40 -0.16 -0.13 -0.14 -0.06 -0.04 0.07 0.03 0.03 46 1 0.14 -0.24 0.19 0.06 -0.10 0.06 -0.02 0.05 -0.05 47 6 -0.00 0.02 0.05 0.00 -0.04 -0.13 0.00 0.01 0.01 48 6 -0.01 0.03 0.01 0.04 -0.08 -0.01 0.00 -0.01 0.00 49 6 0.04 -0.09 -0.00 -0.11 0.23 -0.01 -0.00 0.00 -0.00 50 6 0.00 -0.01 -0.04 -0.01 0.04 0.10 -0.00 0.01 0.01 51 6 -0.04 0.07 -0.05 0.10 -0.20 0.14 0.00 -0.01 0.00 52 6 0.01 -0.02 0.02 -0.03 0.05 -0.06 0.00 -0.00 -0.01 53 1 0.01 -0.04 0.11 -0.03 0.11 -0.33 -0.02 -0.00 -0.04 54 1 -0.06 0.16 0.03 0.17 -0.44 -0.07 0.01 -0.01 -0.00 55 1 -0.01 -0.00 -0.05 -0.01 0.05 0.11 -0.01 0.02 0.00 56 1 0.07 -0.11 0.11 -0.18 0.29 -0.33 -0.00 0.00 -0.03 57 1 -0.06 0.09 0.09 0.11 -0.24 -0.19 0.01 -0.01 -0.01 88 89 90 A A A Frequencies -- 1076.0013 1080.8715 1091.6525 Red. masses -- 2.7186 2.6504 1.9031 Frc consts -- 1.8545 1.8243 1.3363 IR Inten -- 8.3824 73.1479 25.4450 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 2 8 0.02 -0.06 0.07 0.01 0.02 -0.03 0.01 0.00 -0.00 3 6 -0.03 0.07 -0.04 -0.04 -0.08 0.02 -0.05 -0.05 0.02 4 6 -0.16 0.21 -0.06 0.03 -0.06 -0.01 -0.03 0.03 -0.01 5 6 0.13 -0.12 -0.01 -0.01 0.04 0.02 0.02 -0.01 -0.01 6 1 -0.05 0.02 0.01 -0.05 0.06 -0.04 -0.02 0.02 0.01 7 1 0.12 -0.34 0.00 -0.08 0.07 -0.03 0.03 -0.08 0.01 8 1 0.06 -0.23 0.04 0.02 -0.05 -0.01 -0.01 -0.04 0.02 9 1 -0.35 0.04 -0.15 0.13 0.05 0.04 0.04 0.07 0.03 10 6 0.08 -0.07 0.05 0.07 0.06 -0.03 0.06 0.04 -0.02 11 1 -0.13 0.33 0.37 -0.12 -0.14 0.01 -0.11 -0.08 0.05 12 1 -0.05 -0.03 -0.36 0.00 -0.29 -0.19 -0.00 -0.23 -0.19 13 1 -0.14 -0.06 -0.24 -0.11 0.19 0.32 -0.11 0.14 0.21 14 6 -0.05 0.02 0.04 -0.10 -0.02 0.05 -0.06 -0.02 0.04 15 6 -0.01 -0.01 -0.00 -0.08 -0.00 0.02 -0.01 0.04 -0.02 16 6 0.01 0.05 -0.02 0.06 0.17 -0.08 0.04 -0.02 -0.00 17 6 0.03 -0.00 -0.01 0.12 -0.07 -0.01 -0.08 -0.02 0.03 18 6 0.05 -0.08 0.02 0.08 -0.17 0.04 -0.04 0.09 -0.03 19 6 -0.02 -0.02 0.00 -0.04 0.06 -0.02 0.07 -0.00 -0.02 20 1 -0.05 0.02 0.05 -0.24 0.17 0.03 0.50 -0.23 -0.04 21 35 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 1 0.03 0.02 -0.02 0.15 -0.33 0.08 -0.08 -0.17 0.09 23 1 -0.05 0.09 -0.02 -0.11 0.28 -0.07 0.35 -0.19 -0.02 24 1 -0.02 0.00 0.04 -0.34 -0.13 0.14 0.04 0.08 -0.04 25 6 0.01 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.01 0.00 26 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 29 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.00 30 6 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 31 1 -0.02 0.02 -0.00 0.03 -0.01 -0.00 0.03 -0.02 -0.01 32 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 0.02 0.04 33 1 -0.00 -0.00 -0.02 0.02 0.00 0.05 0.03 -0.00 0.07 34 1 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 35 1 0.01 0.01 -0.00 -0.03 0.02 0.03 -0.06 0.03 0.06 36 6 -0.01 0.01 -0.00 0.02 0.03 -0.01 0.00 0.03 -0.01 37 6 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 38 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.01 39 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 40 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 41 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 42 1 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.08 0.01 43 1 -0.00 0.01 -0.01 0.01 -0.06 0.03 0.01 -0.03 0.02 44 1 -0.02 -0.00 -0.01 0.05 0.01 0.02 -0.05 0.02 -0.03 45 1 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.04 -0.08 0.01 46 1 -0.00 0.01 0.01 0.01 -0.07 0.05 0.01 0.01 0.00 47 6 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 0.05 0.13 48 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.01 49 6 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.04 50 6 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 0.04 51 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 52 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.03 53 1 0.03 -0.00 -0.01 -0.02 0.01 -0.03 -0.02 0.05 -0.23 54 1 -0.03 0.04 0.05 0.01 -0.03 -0.04 0.02 -0.10 -0.12 55 1 -0.02 0.04 -0.03 0.00 -0.01 0.02 -0.03 0.07 0.03 56 1 0.01 -0.02 0.02 -0.00 0.01 -0.04 -0.00 0.01 -0.22 57 1 -0.03 0.03 0.05 0.01 -0.03 -0.03 0.03 -0.12 -0.08 91 92 93 A A A Frequencies -- 1093.0643 1093.6028 1097.5303 Red. masses -- 2.4463 2.2963 1.7010 Frc consts -- 1.7220 1.6181 1.2073 IR Inten -- 44.7409 36.2640 0.7336 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.02 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 2 8 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.01 0.00 0.03 0.04 -0.02 0.01 0.02 -0.00 4 6 -0.01 0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 6 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 8 1 -0.00 0.01 0.00 -0.01 0.04 -0.00 -0.00 0.01 -0.00 9 1 0.02 0.02 0.01 -0.05 -0.05 -0.02 0.00 -0.01 -0.00 10 6 0.01 0.01 -0.00 -0.04 -0.03 0.02 -0.01 -0.01 0.01 11 1 -0.03 -0.01 0.01 0.07 0.06 -0.02 0.03 0.02 -0.01 12 1 -0.00 -0.05 -0.04 0.00 0.16 0.12 0.00 0.05 0.04 13 1 -0.02 0.03 0.04 0.07 -0.10 -0.15 0.03 -0.03 -0.05 14 6 -0.01 -0.00 0.01 0.05 0.02 -0.03 0.02 0.01 -0.01 15 6 0.00 0.01 -0.01 0.02 -0.03 0.01 0.01 -0.01 0.00 16 6 0.01 -0.01 0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 17 6 -0.02 0.00 0.01 0.04 0.03 -0.02 0.02 0.01 -0.01 18 6 -0.01 0.03 -0.01 0.02 -0.04 0.01 0.01 -0.02 0.00 19 6 0.02 -0.00 -0.00 -0.05 -0.01 0.02 -0.02 -0.00 0.01 20 1 0.10 -0.05 -0.00 -0.31 0.14 0.03 -0.11 0.04 0.01 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.03 -0.01 0.01 0.04 0.17 -0.07 0.01 0.06 -0.03 23 1 0.08 -0.06 0.00 -0.22 0.09 0.02 -0.08 0.04 0.01 24 1 0.03 0.03 -0.02 0.02 -0.03 0.01 0.01 -0.01 0.00 25 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.05 26 6 -0.00 -0.00 -0.01 0.03 -0.01 0.01 -0.09 0.03 -0.01 27 6 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.02 -0.07 28 6 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.03 -0.00 0.07 29 6 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.06 0.02 -0.03 30 6 0.01 -0.00 -0.00 -0.02 0.01 0.02 0.06 -0.03 -0.07 31 1 0.05 0.01 0.00 -0.10 0.02 0.01 0.32 -0.11 -0.03 32 1 0.02 -0.02 -0.03 0.05 -0.02 -0.02 -0.18 0.08 0.12 33 1 -0.00 0.01 0.03 -0.05 0.00 -0.15 0.17 -0.01 0.44 34 1 0.06 -0.02 0.00 -0.08 0.03 0.01 0.19 -0.06 -0.04 35 1 0.01 0.00 -0.02 0.08 -0.03 -0.06 -0.27 0.10 0.21 36 6 0.06 0.24 -0.09 0.02 0.12 -0.05 -0.03 0.03 -0.02 37 6 0.02 -0.03 0.02 0.02 0.00 0.01 0.03 0.05 -0.01 38 6 -0.01 -0.07 0.03 0.00 -0.04 0.02 0.02 -0.04 0.03 39 6 0.03 0.10 -0.03 0.00 0.05 -0.02 -0.04 0.01 -0.03 40 6 -0.03 -0.08 0.02 -0.01 -0.03 0.01 0.03 0.02 0.01 41 6 -0.05 -0.01 -0.02 -0.02 -0.02 -0.00 0.01 -0.05 0.03 42 1 -0.21 -0.25 -0.01 -0.13 -0.17 0.00 -0.11 -0.21 0.05 43 1 0.07 -0.37 0.22 0.04 -0.16 0.10 0.01 0.08 -0.03 44 1 0.07 0.10 -0.01 -0.03 0.05 -0.04 -0.27 0.01 -0.15 45 1 -0.19 -0.33 0.05 -0.11 -0.20 0.03 -0.07 -0.17 0.04 46 1 0.13 -0.31 0.22 0.07 -0.12 0.09 -0.00 0.17 -0.08 47 6 0.01 -0.05 -0.12 -0.01 0.07 0.21 -0.01 0.02 -0.01 48 6 -0.01 0.02 -0.03 0.02 -0.03 -0.00 0.00 -0.00 0.04 49 6 -0.01 0.04 0.05 0.01 -0.04 -0.06 0.01 -0.03 -0.01 50 6 0.01 -0.03 -0.04 -0.01 0.03 0.07 -0.01 0.03 -0.02 51 6 -0.01 0.01 0.02 0.00 -0.00 -0.06 0.01 -0.01 0.03 52 6 0.01 0.01 0.04 -0.02 0.02 -0.03 0.01 -0.03 -0.03 53 1 0.00 -0.05 0.29 -0.01 0.08 -0.30 -0.02 -0.02 -0.14 54 1 -0.01 0.09 0.09 0.04 -0.18 -0.22 -0.02 0.07 0.10 55 1 0.07 -0.14 -0.00 -0.01 0.04 0.07 -0.09 0.18 -0.07 56 1 0.00 -0.00 0.26 -0.01 0.01 -0.31 0.00 -0.02 -0.07 57 1 -0.01 0.08 0.02 0.06 -0.21 -0.16 -0.03 0.09 0.14 94 95 96 A A A Frequencies -- 1098.6028 1105.0193 1108.8572 Red. masses -- 1.7192 1.7517 2.8434 Frc consts -- 1.2225 1.2602 2.0598 IR Inten -- 2.3004 11.8114 26.5284 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.04 0.01 0.01 2 8 -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 0.01 -0.02 0.00 4 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.03 0.01 5 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 6 1 0.00 -0.00 0.01 0.02 -0.02 0.01 0.06 -0.06 0.02 7 1 0.02 -0.03 0.01 -0.00 0.04 0.00 0.03 0.01 0.02 8 1 -0.01 0.01 0.01 -0.00 0.03 -0.01 -0.02 0.07 -0.00 9 1 -0.01 0.01 0.00 0.04 0.01 0.01 -0.02 -0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 11 1 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.03 12 1 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.04 13 1 0.01 -0.01 -0.01 0.00 0.01 0.02 0.02 0.00 0.02 14 6 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 15 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 16 6 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 17 6 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 20 1 -0.05 0.02 0.01 0.04 -0.01 -0.01 -0.06 0.03 0.01 21 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.01 0.08 -0.03 0.00 -0.05 0.02 0.00 0.04 -0.02 23 1 -0.02 -0.01 0.01 0.03 -0.00 -0.01 -0.03 0.01 0.01 24 1 0.05 0.01 -0.02 -0.03 -0.01 0.01 0.02 -0.00 -0.00 25 6 -0.02 0.01 0.04 0.03 -0.01 -0.04 0.30 -0.12 -0.12 26 6 -0.05 0.02 -0.01 0.05 -0.02 0.01 -0.01 0.01 0.06 27 6 0.02 -0.01 -0.04 -0.02 0.01 0.04 -0.07 0.03 0.07 28 6 0.01 0.00 0.04 -0.00 -0.00 -0.04 0.09 -0.03 -0.02 29 6 -0.02 0.01 -0.02 0.02 -0.01 0.02 -0.12 0.04 -0.01 30 6 0.04 -0.02 -0.03 -0.04 0.02 0.03 -0.01 -0.00 -0.05 31 1 0.21 -0.07 -0.01 -0.22 0.05 0.01 -0.31 0.10 -0.11 32 1 -0.07 0.03 0.04 0.05 -0.01 -0.01 -0.34 0.15 0.28 33 1 0.08 -0.00 0.24 -0.08 -0.00 -0.24 0.11 -0.04 0.04 34 1 0.15 -0.05 -0.02 -0.16 0.06 0.02 -0.38 0.15 0.01 35 1 -0.12 0.05 0.07 0.11 -0.04 -0.07 -0.26 0.12 0.39 36 6 0.05 0.01 0.03 0.01 0.03 -0.01 0.01 0.01 -0.00 37 6 -0.05 -0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 38 6 -0.04 0.05 -0.04 -0.00 -0.01 0.01 -0.00 0.00 -0.00 39 6 0.07 -0.00 0.04 0.00 0.01 -0.00 0.01 0.00 0.01 40 6 -0.06 -0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 41 6 -0.02 0.09 -0.06 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 42 1 0.13 0.33 -0.07 -0.03 -0.03 0.01 0.01 0.04 -0.02 43 1 -0.01 -0.20 0.09 0.01 -0.04 0.02 -0.00 -0.04 0.02 44 1 0.47 -0.00 0.25 0.01 0.01 0.00 0.08 0.00 0.04 45 1 0.09 0.22 -0.07 -0.02 -0.04 0.01 0.01 0.03 -0.01 46 1 0.03 -0.35 0.21 0.01 -0.03 0.03 0.01 -0.08 0.04 47 6 -0.00 0.03 0.03 -0.02 0.04 -0.07 0.01 -0.01 -0.01 48 6 0.00 -0.01 0.03 0.00 -0.00 0.11 -0.00 -0.00 -0.02 49 6 0.01 -0.03 -0.02 0.03 -0.05 -0.02 -0.01 0.02 0.01 50 6 -0.01 0.02 0.00 -0.03 0.07 -0.04 0.01 -0.01 0.00 51 6 0.00 -0.01 0.01 0.03 -0.03 0.08 -0.00 0.00 -0.01 52 6 0.00 -0.02 -0.02 0.02 -0.08 -0.08 -0.00 0.01 0.02 53 1 -0.01 0.00 -0.15 0.04 -0.03 -0.31 0.02 0.00 0.10 54 1 -0.01 0.02 0.04 -0.06 0.13 0.26 0.01 -0.02 -0.04 55 1 -0.06 0.13 -0.04 -0.22 0.47 -0.18 0.04 -0.09 0.03 56 1 0.00 -0.01 -0.10 -0.00 -0.04 -0.17 -0.00 0.01 0.04 57 1 -0.01 0.03 0.07 -0.09 0.26 0.38 0.02 -0.03 -0.06 97 98 99 A A A Frequencies -- 1122.5900 1142.3778 1176.4874 Red. masses -- 1.7418 2.4555 1.6192 Frc consts -- 1.2933 1.8880 1.3204 IR Inten -- 5.8340 20.0767 20.4923 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 2 8 0.01 0.00 -0.01 0.01 -0.04 0.02 0.00 -0.01 0.00 3 6 -0.06 0.01 0.02 0.02 0.24 0.01 -0.01 0.00 0.05 4 6 0.00 -0.10 -0.04 0.03 -0.15 -0.06 -0.14 -0.05 -0.03 5 6 0.01 0.06 0.05 -0.00 0.08 0.08 0.08 0.02 -0.02 6 1 -0.14 0.16 -0.10 -0.13 0.15 -0.15 -0.18 0.20 -0.00 7 1 -0.16 0.05 -0.08 -0.24 0.18 -0.11 0.00 -0.28 -0.03 8 1 0.07 -0.21 -0.00 0.12 -0.23 -0.03 -0.05 -0.19 0.07 9 1 0.20 0.10 0.05 0.12 -0.02 -0.02 0.42 0.60 0.22 10 6 0.06 0.00 -0.01 0.01 -0.11 0.02 -0.01 0.01 -0.03 11 1 -0.10 0.02 0.12 0.07 0.22 0.12 -0.00 -0.08 -0.07 12 1 -0.01 -0.17 -0.23 -0.03 0.16 -0.13 0.01 -0.03 0.05 13 1 -0.10 0.07 0.05 0.01 -0.20 -0.39 0.01 0.03 0.09 14 6 -0.08 0.03 0.02 -0.04 -0.00 -0.02 0.12 0.00 -0.04 15 6 0.08 0.00 -0.02 -0.06 0.00 0.02 -0.00 -0.01 0.01 16 6 -0.01 -0.03 0.01 0.03 0.03 -0.02 -0.02 -0.03 0.02 17 6 -0.04 0.08 -0.02 -0.00 -0.04 0.01 0.01 -0.00 -0.00 18 6 0.07 -0.06 0.01 -0.01 0.02 -0.00 -0.04 0.04 -0.01 19 6 -0.05 -0.06 0.04 0.05 0.00 -0.01 0.01 0.01 -0.01 20 1 -0.07 -0.05 0.05 0.28 -0.14 -0.06 -0.17 0.11 0.00 21 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.07 0.56 -0.20 0.02 -0.31 0.12 0.02 -0.10 0.03 23 1 0.00 -0.04 0.02 0.12 -0.02 -0.03 -0.09 0.01 0.02 24 1 0.41 0.18 -0.20 -0.24 -0.09 0.09 -0.15 -0.10 0.06 25 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 26 6 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 31 1 -0.04 0.01 -0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.04 0.02 0.04 0.00 -0.00 -0.01 33 1 -0.01 0.00 -0.03 0.02 -0.00 0.03 -0.00 0.00 -0.01 34 1 -0.02 0.01 0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 -0.03 0.00 0.03 0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 38 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 39 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 40 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 41 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 42 1 -0.00 -0.01 0.00 0.01 0.04 -0.01 -0.00 -0.00 0.00 43 1 -0.00 0.01 -0.01 0.00 -0.04 0.02 0.01 -0.03 0.02 44 1 -0.01 -0.00 -0.01 0.06 0.00 0.03 -0.09 -0.00 -0.04 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.05 0.07 -0.00 46 1 0.00 0.01 -0.01 0.01 -0.04 0.02 0.01 -0.04 0.02 47 6 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 49 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 52 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 53 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 54 1 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.04 0.04 55 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.04 -0.08 0.03 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.09 57 1 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.03 100 101 102 A A A Frequencies -- 1178.0824 1180.6222 1181.5310 Red. masses -- 1.1315 1.1354 1.1314 Frc consts -- 0.9252 0.9324 0.9306 IR Inten -- 0.6426 0.1926 0.8737 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 5 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 6 1 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 7 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 8 1 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.01 9 1 0.03 0.05 0.02 0.00 0.00 0.00 0.05 0.07 0.03 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 12 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 14 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 21 35 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 -0.00 0.00 -0.00 0.00 -0.01 0.00 23 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 24 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 27 6 -0.01 0.00 -0.00 -0.05 0.02 -0.01 0.01 -0.00 0.00 28 6 0.00 -0.00 0.01 0.02 -0.00 0.07 -0.00 0.00 -0.01 29 6 0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 31 1 -0.01 0.00 -0.00 -0.15 0.05 -0.03 0.01 -0.00 0.00 32 1 0.03 -0.01 -0.03 0.28 -0.14 -0.36 -0.04 0.02 0.05 33 1 0.02 -0.00 0.06 0.23 -0.01 0.60 -0.03 0.00 -0.08 34 1 -0.05 0.02 -0.01 -0.47 0.15 -0.08 0.07 -0.02 0.01 35 1 0.01 -0.01 -0.02 0.11 -0.05 -0.14 -0.02 0.01 0.02 36 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 6 -0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 6 0.06 0.00 0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 40 6 -0.01 0.04 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.09 -0.13 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.00 43 1 -0.13 0.38 -0.25 0.01 -0.03 0.02 -0.02 0.05 -0.03 44 1 0.57 0.01 0.30 -0.05 -0.00 -0.03 0.07 0.00 0.04 45 1 -0.30 -0.41 0.04 0.03 0.04 -0.00 -0.04 -0.05 0.01 46 1 -0.05 0.15 -0.11 0.00 -0.01 0.01 -0.01 0.02 -0.01 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 49 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.05 50 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.03 0.06 -0.02 51 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.04 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 53 1 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.00 -0.03 0.18 54 1 -0.01 0.03 0.03 0.02 -0.06 -0.06 0.13 -0.33 -0.34 55 1 0.03 -0.07 0.02 -0.04 0.08 -0.03 -0.26 0.54 -0.19 56 1 -0.01 0.01 -0.06 0.01 -0.01 0.06 0.07 -0.08 0.47 57 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.04 -0.12 -0.12 103 104 105 A A A Frequencies -- 1193.1354 1207.5846 1208.7911 Red. masses -- 1.1413 1.1588 1.1586 Frc consts -- 0.9573 0.9956 0.9975 IR Inten -- 0.7537 4.9297 6.2027 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -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 0.01 -0.00 0.02 0.01 -0.00 0.02 4 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 7 1 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 8 1 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.01 -0.02 -0.01 -0.00 0.02 -0.01 -0.01 0.03 -0.01 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 11 1 -0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 12 1 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 13 1 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.01 0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.19 0.11 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 21 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.02 0.41 -0.16 -0.00 0.00 -0.00 0.00 0.03 -0.01 23 1 0.60 -0.33 -0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.00 24 1 -0.42 -0.22 0.21 0.00 0.00 -0.00 -0.02 -0.01 0.01 25 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 0.05 -0.01 0.01 -0.01 0.00 -0.00 31 1 -0.00 0.00 -0.00 0.37 -0.12 0.06 -0.05 0.01 -0.01 32 1 0.00 -0.00 -0.00 -0.23 0.12 0.30 0.03 -0.02 -0.04 33 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.37 0.12 -0.06 0.04 -0.01 0.01 35 1 -0.00 0.00 0.00 0.24 -0.11 -0.30 -0.03 0.02 0.04 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 37 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.04 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.00 39 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.03 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.05 -0.01 42 1 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.28 0.40 -0.04 43 1 -0.01 0.03 -0.02 -0.01 0.04 -0.02 0.13 -0.40 0.26 44 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 45 1 0.01 0.01 -0.00 0.02 0.03 -0.00 -0.26 -0.35 0.03 46 1 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.13 0.38 -0.26 47 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 0.00 -0.01 -0.01 49 6 0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 0.01 50 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.01 0.01 52 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.02 53 1 0.00 0.00 -0.00 -0.04 0.05 -0.29 -0.01 0.02 -0.13 54 1 -0.00 0.00 0.00 -0.07 0.20 0.20 -0.03 0.09 0.09 55 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 56 1 0.00 -0.00 0.00 0.05 -0.05 0.31 0.02 -0.02 0.12 57 1 0.00 -0.00 -0.00 0.07 -0.20 -0.20 0.03 -0.08 -0.09 106 107 108 A A A Frequencies -- 1211.8972 1213.3575 1252.3802 Red. masses -- 1.2160 2.7634 2.5301 Frc consts -- 1.0522 2.3970 2.3381 IR Inten -- 0.3466 14.4890 72.5542 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 2 8 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 0.01 0.01 3 6 -0.02 -0.01 -0.06 0.14 0.05 0.30 0.23 -0.02 -0.10 4 6 0.01 -0.01 0.02 -0.05 0.05 -0.12 -0.05 -0.05 0.07 5 6 -0.00 0.00 -0.01 0.03 -0.02 0.03 0.03 0.01 -0.07 6 1 -0.00 0.00 0.01 -0.03 0.01 -0.09 -0.05 0.08 0.13 7 1 0.02 -0.01 0.01 -0.07 0.02 -0.05 0.12 -0.24 0.03 8 1 -0.02 0.02 0.01 0.09 -0.10 -0.03 -0.16 0.04 0.07 9 1 0.08 0.02 0.06 -0.43 -0.06 -0.33 0.05 0.54 0.06 10 6 0.01 0.00 0.02 -0.05 0.01 -0.11 -0.08 0.00 0.03 11 1 -0.02 0.05 0.06 0.10 -0.28 -0.33 0.16 0.05 -0.12 12 1 -0.01 0.03 -0.02 0.04 -0.13 0.15 -0.01 0.18 0.23 13 1 -0.03 0.01 -0.01 0.17 -0.03 0.10 0.18 -0.09 -0.04 14 6 0.01 0.01 0.01 -0.06 -0.03 -0.03 -0.18 0.01 0.05 15 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.05 0.04 -0.03 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.03 -0.07 0.02 19 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.04 0.02 0.00 20 1 0.01 0.00 0.01 -0.01 -0.03 -0.05 0.37 -0.21 -0.02 21 35 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 -0.01 0.08 -0.03 -0.01 0.17 -0.07 23 1 0.00 -0.00 0.00 0.06 -0.02 -0.01 0.13 0.00 -0.04 24 1 -0.02 -0.01 0.02 0.06 0.03 -0.07 0.13 0.08 -0.06 25 6 -0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 26 6 0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 27 6 -0.03 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.02 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 30 6 0.04 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 31 1 0.29 -0.08 0.05 0.10 -0.02 0.01 -0.01 0.00 -0.00 32 1 -0.19 0.09 0.23 -0.06 0.03 0.08 0.00 -0.00 -0.01 33 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 34 1 -0.26 0.08 -0.05 -0.07 0.02 -0.01 0.01 -0.00 0.00 35 1 0.18 -0.09 -0.23 0.06 -0.01 -0.07 -0.01 -0.00 0.01 36 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 37 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 38 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.09 0.12 -0.01 -0.01 -0.02 0.00 -0.02 -0.03 0.00 43 1 0.04 -0.12 0.08 0.00 -0.01 0.00 -0.00 0.01 -0.00 44 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 45 1 -0.07 -0.09 0.01 0.00 0.00 0.00 0.02 0.03 -0.00 46 1 -0.04 0.11 -0.07 -0.01 0.01 -0.01 0.00 -0.02 0.01 47 6 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 48 6 -0.01 0.03 0.03 -0.01 0.02 0.02 0.00 -0.00 -0.00 49 6 -0.00 0.00 -0.04 -0.00 0.00 -0.02 0.00 -0.00 0.00 50 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 51 6 0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 52 6 0.01 -0.00 0.05 0.00 0.00 0.02 0.00 -0.00 -0.00 53 1 0.02 -0.07 0.36 0.03 -0.02 0.19 -0.01 -0.00 -0.00 54 1 0.10 -0.24 -0.25 0.05 -0.15 -0.15 -0.00 0.01 0.01 55 1 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 56 1 -0.05 0.05 -0.35 -0.03 0.03 -0.18 0.00 -0.00 0.01 57 1 -0.09 0.24 0.24 -0.05 0.15 0.15 0.01 -0.02 -0.01 109 110 111 A A A Frequencies -- 1295.3788 1297.3534 1299.9344 Red. masses -- 3.2161 4.4397 4.8329 Frc consts -- 3.1796 4.4027 4.8117 IR Inten -- 1.0341 11.0406 6.2419 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 2 8 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 3 6 -0.02 -0.04 0.03 0.01 0.03 -0.03 0.00 0.02 -0.02 4 6 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 5 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.00 0.01 7 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 9 1 -0.03 -0.06 -0.02 0.02 0.01 0.02 0.03 0.01 0.02 10 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 11 1 -0.04 -0.02 0.01 0.03 0.03 -0.00 0.01 0.02 0.01 12 1 0.01 -0.05 0.00 -0.01 0.04 -0.01 -0.00 0.03 -0.01 13 1 -0.00 0.03 0.05 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 14 6 0.02 0.22 -0.09 -0.02 -0.11 0.05 -0.01 -0.06 0.03 15 6 -0.06 -0.06 0.04 0.03 0.03 -0.02 0.02 0.01 -0.01 16 6 0.10 -0.06 -0.01 -0.06 0.03 0.00 -0.03 0.02 0.00 17 6 0.03 0.09 -0.04 -0.01 -0.05 0.02 -0.01 -0.02 0.01 18 6 -0.17 -0.11 0.09 0.09 0.06 -0.05 0.05 0.03 -0.03 19 6 0.09 -0.05 -0.00 -0.05 0.03 0.00 -0.03 0.01 0.00 20 1 0.52 -0.29 -0.04 -0.27 0.15 0.02 -0.14 0.08 0.01 21 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.02 0.21 -0.09 -0.01 -0.12 0.05 -0.01 -0.06 0.03 23 1 -0.41 0.23 0.02 0.23 -0.13 -0.01 0.12 -0.07 -0.01 24 1 -0.20 -0.13 0.11 0.11 0.07 -0.06 0.05 0.03 -0.02 25 6 0.03 -0.00 0.08 0.12 -0.01 0.27 -0.06 0.01 -0.16 26 6 0.02 -0.01 -0.04 0.07 -0.04 -0.14 -0.04 0.02 0.08 27 6 -0.04 0.01 -0.01 -0.14 0.05 -0.04 0.08 -0.03 0.02 28 6 0.01 -0.00 0.04 0.05 -0.00 0.12 -0.02 0.00 -0.07 29 6 0.02 -0.01 -0.04 0.07 -0.04 -0.13 -0.04 0.02 0.08 30 6 -0.04 0.01 -0.02 -0.14 0.04 -0.06 0.08 -0.02 0.04 31 1 -0.06 0.02 -0.02 -0.23 0.08 -0.08 0.14 -0.04 0.05 32 1 -0.06 0.03 0.07 -0.22 0.11 0.24 0.13 -0.06 -0.14 33 1 -0.02 0.00 -0.06 -0.08 0.00 -0.20 0.05 -0.00 0.12 34 1 0.09 -0.03 0.01 0.30 -0.11 0.04 -0.16 0.06 -0.02 35 1 0.03 -0.01 -0.05 0.09 -0.05 -0.17 -0.06 0.03 0.11 36 6 0.10 -0.00 0.06 0.14 -0.00 0.09 0.22 -0.01 0.11 37 6 -0.03 0.04 -0.03 -0.04 0.06 -0.05 -0.06 0.10 -0.08 38 6 -0.04 -0.04 -0.00 -0.06 -0.06 0.00 -0.09 -0.10 0.00 39 6 0.04 0.00 0.02 0.07 0.00 0.03 0.10 0.00 0.05 40 6 -0.02 0.04 -0.03 -0.03 0.07 -0.05 -0.04 0.10 -0.07 41 6 -0.04 -0.04 -0.00 -0.06 -0.06 -0.00 -0.10 -0.10 -0.00 42 1 -0.06 -0.07 0.00 -0.08 -0.08 0.00 -0.10 -0.11 -0.00 43 1 0.03 -0.09 0.06 0.04 -0.14 0.10 0.07 -0.21 0.13 44 1 -0.07 0.00 -0.04 -0.11 0.00 -0.06 -0.16 0.00 -0.09 45 1 0.07 0.11 -0.02 0.09 0.15 -0.02 0.14 0.22 -0.03 46 1 -0.04 0.07 -0.05 -0.06 0.10 -0.07 -0.08 0.13 -0.11 47 6 0.02 -0.03 0.01 -0.00 0.02 -0.00 0.09 -0.20 0.06 48 6 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.04 0.09 0.05 49 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.03 -0.11 50 6 0.01 -0.01 0.01 -0.00 0.00 0.00 0.04 -0.08 0.03 51 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.08 0.07 52 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.04 -0.11 53 1 0.00 0.01 -0.03 0.01 -0.00 0.02 -0.02 0.06 -0.19 54 1 0.01 -0.03 -0.03 -0.00 0.01 0.01 0.05 -0.17 -0.17 55 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.06 0.12 -0.04 56 1 0.01 -0.00 0.05 0.00 -0.00 -0.00 0.03 -0.02 0.27 57 1 -0.01 0.03 0.02 0.01 -0.03 -0.03 -0.06 0.18 0.13 112 113 114 A A A Frequencies -- 1307.7599 1333.5088 1354.0739 Red. masses -- 5.3457 1.8293 1.4328 Frc consts -- 5.3865 1.9166 1.5478 IR Inten -- 1.9367 3.3686 2.1126 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 6 1 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.00 7 1 -0.01 0.00 -0.01 -0.01 0.03 -0.00 0.00 -0.01 0.00 8 1 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 -0.00 9 1 -0.01 0.02 -0.02 0.05 -0.05 0.03 0.01 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.01 0.03 0.01 0.00 0.00 -0.00 13 1 -0.00 0.00 0.01 -0.03 0.02 0.03 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.05 -0.03 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.12 0.05 -0.05 -0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.07 0.04 0.01 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.03 -0.14 0.05 -0.00 0.01 -0.00 18 6 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.12 0.08 0.01 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.54 -0.29 -0.04 -0.05 0.02 0.00 21 35 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 -0.01 0.46 -0.18 0.00 -0.03 0.01 23 1 -0.01 0.00 0.00 -0.19 0.10 0.01 0.02 -0.01 -0.00 24 1 -0.01 -0.01 0.00 -0.39 -0.23 0.20 0.02 0.01 -0.01 25 6 -0.05 0.01 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.01 26 6 -0.03 0.02 0.06 -0.00 0.00 0.00 0.01 -0.00 -0.00 27 6 0.07 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 -0.02 0.00 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.01 29 6 -0.03 0.02 0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 0.06 -0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 31 1 0.08 -0.02 0.03 -0.00 0.00 -0.00 0.04 -0.01 0.01 32 1 0.09 -0.05 -0.10 -0.00 0.00 0.00 0.01 -0.01 -0.02 33 1 0.03 -0.00 0.09 0.00 -0.00 0.00 -0.01 0.00 -0.02 34 1 -0.12 0.04 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.00 35 1 -0.03 0.01 0.05 0.00 -0.00 -0.00 -0.03 0.01 0.04 36 6 0.17 -0.01 0.11 0.00 0.00 0.00 0.07 0.01 0.03 37 6 -0.05 0.07 -0.07 0.00 -0.01 0.01 0.01 -0.10 0.05 38 6 -0.07 -0.08 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.01 39 6 0.08 0.00 0.04 -0.01 0.00 -0.00 -0.08 -0.00 -0.04 40 6 -0.03 0.08 -0.06 -0.00 -0.00 0.00 -0.00 -0.03 0.01 41 6 -0.08 -0.08 0.00 0.00 0.01 -0.00 0.03 0.08 -0.02 42 1 -0.08 -0.09 -0.00 -0.03 -0.04 0.00 -0.37 -0.47 0.03 43 1 0.05 -0.16 0.11 0.00 -0.01 0.01 0.04 -0.17 0.11 44 1 -0.12 0.00 -0.06 0.02 0.00 0.01 0.22 0.00 0.12 45 1 0.12 0.19 -0.03 0.02 0.02 -0.00 0.13 0.21 -0.03 46 1 -0.07 0.12 -0.09 -0.01 0.03 -0.02 -0.19 0.48 -0.35 47 6 -0.12 0.28 -0.09 0.00 -0.00 0.00 0.00 -0.01 0.00 48 6 0.06 -0.14 -0.09 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 49 6 0.03 -0.05 0.17 -0.00 0.00 -0.00 0.00 0.00 0.01 50 6 -0.06 0.13 -0.05 0.00 -0.00 0.00 -0.01 0.01 -0.01 51 6 0.04 -0.13 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.01 52 6 0.04 -0.05 0.17 -0.00 0.00 -0.00 0.00 0.00 0.02 53 1 0.01 -0.07 0.21 -0.00 0.00 -0.00 -0.02 0.02 -0.10 54 1 -0.07 0.24 0.25 0.00 0.00 0.00 0.01 -0.02 -0.03 55 1 0.09 -0.18 0.06 -0.00 -0.00 0.00 0.02 -0.04 0.01 56 1 -0.04 0.04 -0.35 0.00 -0.00 0.00 0.00 -0.00 0.03 57 1 0.05 -0.20 -0.14 -0.00 0.00 0.00 -0.03 0.07 0.07 115 116 117 A A A Frequencies -- 1356.0572 1361.6098 1374.0249 Red. masses -- 1.4667 1.4112 1.3918 Frc consts -- 1.5891 1.5416 1.5482 IR Inten -- 2.0956 3.1616 11.1563 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.02 -0.03 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.08 -0.07 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.07 6 1 -0.01 0.00 -0.02 -0.02 0.01 -0.01 0.08 -0.10 -0.17 7 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.09 0.04 -0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.15 -0.08 -0.07 9 1 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.61 -0.52 0.40 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.02 11 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.12 0.01 12 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.06 0.14 13 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.08 -0.00 0.13 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 20 1 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 21 35 -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 -0.00 -0.00 0.00 0.00 0.01 -0.00 23 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.01 24 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.04 -0.04 25 6 0.01 -0.00 0.03 -0.02 0.00 -0.06 -0.00 0.00 -0.00 26 6 -0.04 0.02 0.03 0.07 -0.03 -0.05 0.00 -0.00 -0.00 27 6 0.02 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 28 6 -0.02 0.00 -0.05 0.03 -0.00 0.08 0.00 -0.00 0.00 29 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 30 6 0.06 -0.02 -0.00 -0.08 0.03 0.01 -0.00 0.00 0.00 31 1 -0.30 0.10 -0.07 0.51 -0.15 0.11 0.02 -0.00 0.00 32 1 -0.08 0.04 0.08 0.13 -0.06 -0.14 0.01 -0.00 -0.01 33 1 0.05 -0.00 0.14 -0.08 0.01 -0.22 -0.00 0.00 -0.01 34 1 0.11 -0.04 0.01 -0.19 0.07 -0.02 -0.01 0.00 -0.00 35 1 0.18 -0.09 -0.25 -0.28 0.14 0.40 -0.01 0.00 0.01 36 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 39 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.07 -0.09 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 43 1 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 44 1 0.04 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 45 1 0.03 0.04 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 46 1 -0.04 0.09 -0.06 -0.00 0.01 -0.01 0.00 -0.01 0.01 47 6 -0.02 0.05 -0.02 -0.01 0.03 -0.01 -0.00 0.00 0.00 48 6 -0.02 0.04 0.08 -0.01 0.03 0.05 0.00 -0.00 -0.00 49 6 0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.00 0.00 50 6 0.04 -0.07 0.03 0.02 -0.04 0.02 -0.00 0.00 -0.00 51 6 -0.00 0.01 0.03 -0.00 0.00 0.02 0.00 -0.00 -0.00 52 6 -0.01 -0.01 -0.09 -0.00 -0.00 -0.05 0.00 0.00 0.00 53 1 0.09 -0.10 0.49 0.04 -0.07 0.32 -0.01 -0.00 -0.01 54 1 -0.04 0.12 0.14 -0.03 0.08 0.09 0.00 0.00 0.00 55 1 -0.09 0.19 -0.07 -0.06 0.12 -0.04 0.00 -0.00 0.00 56 1 -0.02 0.02 -0.18 -0.01 0.01 -0.13 0.00 0.00 -0.00 57 1 0.15 -0.37 -0.35 0.09 -0.23 -0.21 -0.00 0.01 0.01 118 119 120 A A A Frequencies -- 1406.3830 1417.2937 1444.0254 Red. masses -- 1.2489 1.2099 2.7400 Frc consts -- 1.4554 1.4319 3.3662 IR Inten -- 9.6611 4.6080 30.0156 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 3 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.03 -0.05 0.01 4 6 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 5 6 -0.03 0.06 -0.01 0.06 -0.10 0.01 -0.01 0.01 0.00 6 1 0.23 -0.14 0.06 -0.43 0.28 -0.03 0.03 -0.03 -0.03 7 1 0.11 -0.24 0.12 -0.12 0.43 -0.18 0.04 -0.05 0.05 8 1 0.06 -0.27 -0.08 -0.11 0.46 0.12 0.06 -0.03 -0.05 9 1 -0.12 0.07 -0.08 -0.01 0.03 -0.00 0.04 -0.03 0.02 10 6 0.02 -0.07 -0.10 0.00 -0.04 -0.05 -0.01 0.02 0.01 11 1 -0.15 0.40 0.25 -0.05 0.24 0.12 0.01 -0.03 -0.02 12 1 0.14 0.28 0.32 0.07 0.19 0.17 -0.01 -0.11 -0.02 13 1 -0.11 0.11 0.48 -0.06 0.07 0.30 0.09 -0.03 -0.05 14 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.06 0.20 -0.06 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.03 -0.01 16 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.06 -0.06 0.04 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.09 -0.02 18 6 0.01 0.00 -0.00 0.02 0.00 -0.00 0.21 0.02 -0.07 19 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.11 -0.08 0.06 20 1 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.05 -0.19 0.06 21 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.03 0.01 -0.00 -0.05 0.02 -0.02 -0.60 0.24 23 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.07 -0.16 0.04 24 1 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.39 -0.31 0.23 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 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 0.01 -0.01 44 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 53 1 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 54 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 55 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 56 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 57 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 1465.0409 1465.6631 1468.9280 Red. masses -- 2.0015 2.0003 2.0340 Frc consts -- 2.5310 2.5318 2.5858 IR Inten -- 20.2115 15.1116 21.9171 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.01 -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 1 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.03 7 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 8 1 0.00 -0.00 -0.00 0.02 0.02 -0.01 -0.02 -0.03 0.02 9 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 35 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.01 -0.03 0.00 -0.09 0.03 -0.00 0.09 26 6 -0.00 0.00 -0.00 0.06 -0.02 0.03 -0.05 0.02 -0.03 27 6 0.01 -0.00 -0.00 -0.10 0.04 0.02 0.09 -0.03 -0.02 28 6 0.00 0.00 0.01 -0.02 0.00 -0.07 0.02 -0.00 0.06 29 6 -0.01 0.00 0.00 0.09 -0.04 -0.05 -0.08 0.03 0.04 30 6 0.00 -0.00 -0.01 -0.03 0.02 0.06 0.03 -0.02 -0.05 31 1 -0.01 -0.00 -0.01 0.09 -0.02 0.09 -0.10 0.02 -0.08 32 1 0.01 -0.01 -0.03 -0.16 0.09 0.30 0.14 -0.08 -0.26 33 1 -0.02 0.00 -0.04 0.17 -0.01 0.44 -0.15 0.01 -0.39 34 1 -0.03 0.01 -0.01 0.34 -0.11 0.11 -0.29 0.09 -0.10 35 1 -0.00 -0.00 -0.01 0.02 0.00 0.09 -0.01 -0.00 -0.09 36 6 -0.11 -0.01 -0.06 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 37 6 0.06 0.07 -0.00 0.02 0.02 0.00 0.01 0.02 -0.00 38 6 -0.03 -0.13 0.04 -0.01 -0.04 0.01 -0.01 -0.03 0.01 39 6 -0.09 -0.00 -0.05 -0.03 -0.00 -0.01 -0.02 -0.00 -0.01 40 6 0.01 0.12 -0.06 0.00 0.04 -0.02 0.00 0.03 -0.01 41 6 0.05 -0.05 0.05 0.01 -0.01 0.02 0.01 -0.01 0.01 42 1 0.10 0.01 0.05 0.03 -0.00 0.01 0.03 0.00 0.01 43 1 0.18 -0.33 0.26 0.06 -0.10 0.08 0.04 -0.08 0.06 44 1 0.52 0.00 0.27 0.16 0.00 0.08 0.13 -0.00 0.07 45 1 0.31 0.32 0.01 0.09 0.09 0.00 0.07 0.07 0.00 46 1 0.11 -0.06 0.09 0.04 -0.02 0.03 0.03 -0.02 0.03 47 6 -0.02 0.04 -0.02 0.03 -0.07 0.03 0.04 -0.09 0.03 48 6 0.01 -0.01 0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.06 49 6 0.00 -0.01 -0.05 -0.00 0.02 0.09 -0.00 0.02 0.10 50 6 -0.01 0.03 -0.01 0.03 -0.05 0.02 0.03 -0.07 0.02 51 6 -0.01 0.02 0.05 0.01 -0.04 -0.08 0.01 -0.04 -0.10 52 6 0.01 -0.03 -0.01 -0.02 0.05 0.02 -0.02 0.06 0.03 53 1 0.02 -0.04 0.02 -0.03 0.06 -0.03 -0.04 0.08 -0.06 54 1 0.05 -0.13 -0.10 -0.08 0.23 0.17 -0.10 0.26 0.19 55 1 0.09 -0.19 0.07 -0.16 0.32 -0.11 -0.19 0.39 -0.14 56 1 0.04 -0.05 0.16 -0.06 0.09 -0.27 -0.07 0.10 -0.32 57 1 0.02 -0.05 0.00 -0.04 0.08 0.00 -0.05 0.11 0.01 124 125 126 A A A Frequencies -- 1480.0809 1482.8322 1495.1175 Red. masses -- 1.0547 1.0500 1.0913 Frc consts -- 1.3613 1.3603 1.4373 IR Inten -- 3.9362 2.9163 17.9602 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.03 0.00 -0.00 0.01 -0.02 0.01 0.02 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 -0.02 5 6 0.01 -0.00 -0.03 0.03 0.02 -0.00 0.01 -0.01 -0.04 6 1 0.05 -0.01 0.35 0.23 -0.15 0.05 0.02 0.03 0.56 7 1 -0.01 0.23 -0.06 -0.35 -0.06 -0.25 0.06 0.41 -0.03 8 1 -0.16 -0.24 0.11 -0.35 -0.08 0.27 -0.16 -0.37 0.10 9 1 0.01 -0.02 -0.01 0.01 -0.04 0.00 0.08 -0.07 0.03 10 6 -0.04 0.00 -0.00 0.00 -0.03 0.02 0.02 0.01 -0.01 11 1 0.25 0.40 -0.02 0.30 -0.05 -0.22 -0.26 -0.24 0.09 12 1 -0.09 -0.34 -0.16 -0.08 0.40 -0.31 0.08 0.06 0.22 13 1 0.52 -0.13 0.22 -0.29 0.11 0.17 -0.21 0.04 -0.20 14 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.01 15 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 16 6 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 17 6 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.02 0.01 -0.01 18 6 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.01 19 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 20 1 -0.04 0.02 0.00 0.00 -0.01 0.00 0.08 -0.04 -0.01 21 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.01 0.03 -0.01 -0.00 -0.02 0.01 0.02 -0.06 0.02 23 1 -0.05 0.03 0.00 -0.01 -0.00 0.00 0.11 -0.06 -0.01 24 1 -0.04 -0.01 0.02 -0.02 -0.01 0.00 0.07 0.02 -0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 33 1 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 34 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 35 1 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 36 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 38 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 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 -0.01 -0.00 -0.00 0.01 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 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 49 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 52 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 53 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 54 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.02 55 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 56 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 57 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.02 127 128 129 A A A Frequencies -- 1498.1673 1506.9907 1517.4395 Red. masses -- 1.1031 1.8668 1.9644 Frc consts -- 1.4588 2.4979 2.6650 IR Inten -- 9.3613 37.7840 8.7203 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 -0.01 0.01 0.04 0.01 -0.02 0.00 -0.00 0.00 4 6 -0.02 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.04 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.20 0.15 0.21 0.10 -0.06 0.07 0.00 -0.00 0.03 7 1 0.42 0.22 0.27 -0.14 0.02 -0.11 0.01 0.02 0.00 8 1 0.30 -0.12 -0.25 -0.16 -0.06 0.12 -0.01 -0.03 0.00 9 1 0.03 -0.00 0.02 0.03 -0.02 0.02 0.00 0.00 0.00 10 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 11 1 0.28 -0.03 -0.20 -0.26 -0.13 0.12 -0.00 -0.01 0.00 12 1 -0.08 0.31 -0.30 0.09 -0.05 0.26 0.00 0.00 0.00 13 1 -0.21 0.08 0.13 -0.06 -0.01 -0.18 -0.01 0.00 -0.00 14 6 -0.03 -0.00 0.01 -0.11 -0.01 0.03 -0.00 -0.00 0.00 15 6 0.01 0.02 -0.01 0.02 0.08 -0.04 0.00 0.00 -0.00 16 6 0.03 -0.02 -0.00 0.13 -0.08 -0.01 0.01 -0.01 -0.00 17 6 -0.02 -0.01 0.01 -0.08 -0.06 0.04 -0.00 -0.00 0.00 18 6 0.00 0.02 -0.01 0.03 0.09 -0.04 0.00 0.00 -0.00 19 6 0.02 -0.02 0.00 0.07 -0.06 0.00 0.00 -0.00 0.00 20 1 -0.09 0.04 0.01 -0.32 0.16 0.03 -0.02 0.01 0.00 21 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.03 0.05 -0.01 -0.11 0.21 -0.05 -0.01 0.01 -0.00 23 1 -0.12 0.07 0.01 -0.46 0.26 0.03 -0.03 0.01 0.00 24 1 -0.08 -0.02 0.03 -0.34 -0.10 0.13 -0.02 -0.00 0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 31 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 35 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.02 36 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.09 -0.04 37 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.07 0.07 38 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.01 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.07 -0.03 40 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.07 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.09 -0.01 42 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.27 0.43 -0.07 43 1 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.06 0.35 -0.20 44 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.09 -0.03 45 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.21 0.36 -0.06 46 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.07 0.36 -0.22 47 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 49 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 50 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 52 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 53 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.17 54 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 0.09 0.11 55 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 56 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.14 57 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.04 0.10 0.12 130 131 132 A A A Frequencies -- 1519.3609 1520.6083 1595.2545 Red. masses -- 1.9472 1.9515 5.7859 Frc consts -- 2.6484 2.6586 8.6753 IR Inten -- 16.2224 6.6704 70.5311 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 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 -0.02 0.03 -0.01 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 1 0.01 -0.00 0.06 -0.01 0.01 0.06 0.01 -0.00 -0.00 7 1 0.01 0.03 0.00 0.04 0.05 0.02 -0.00 -0.01 -0.00 8 1 -0.01 -0.05 0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 12 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 13 1 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.03 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.29 0.09 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.17 -0.08 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.16 -0.23 0.05 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.33 -0.11 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.06 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.15 0.19 -0.03 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.31 -0.07 -0.06 21 35 -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 -0.01 -0.45 0.18 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.35 0.04 0.08 24 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.29 0.02 0.08 25 6 -0.04 0.02 0.01 0.09 -0.03 -0.03 -0.00 -0.00 -0.00 26 6 0.02 -0.01 -0.05 -0.04 0.03 0.11 -0.00 0.00 0.00 27 6 0.04 -0.01 0.03 -0.09 0.03 -0.06 -0.00 -0.00 -0.00 28 6 -0.03 0.01 0.01 0.07 -0.03 -0.02 0.00 0.00 0.01 29 6 0.02 -0.01 -0.05 -0.04 0.03 0.11 0.00 -0.00 -0.01 30 6 0.04 -0.01 0.03 -0.09 0.03 -0.06 0.00 -0.00 0.00 31 1 -0.19 0.07 -0.01 0.42 -0.13 0.02 -0.01 0.00 0.00 32 1 -0.13 0.06 0.13 0.27 -0.13 -0.28 -0.01 0.00 0.00 33 1 -0.03 0.02 0.03 0.07 -0.03 -0.06 -0.01 0.00 -0.01 34 1 -0.17 0.06 -0.01 0.37 -0.13 0.01 0.00 -0.00 -0.00 35 1 -0.14 0.07 0.15 0.30 -0.14 -0.32 0.00 -0.00 -0.00 36 6 -0.00 -0.03 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 37 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 38 6 0.03 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 39 6 -0.01 -0.03 0.01 -0.00 -0.01 0.00 0.02 -0.00 0.01 40 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 41 6 0.03 0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.00 42 1 -0.09 -0.14 0.02 -0.02 -0.04 0.01 -0.01 -0.02 0.01 43 1 0.02 -0.12 0.07 0.01 -0.03 0.02 -0.00 -0.02 0.01 44 1 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.04 -0.00 -0.02 45 1 -0.07 -0.12 0.02 -0.02 -0.04 0.01 -0.01 0.00 -0.01 46 1 0.02 -0.12 0.07 0.01 -0.04 0.02 -0.00 0.01 -0.01 47 6 -0.01 0.03 0.09 -0.00 0.01 0.04 -0.00 0.00 0.00 48 6 0.04 -0.09 -0.05 0.02 -0.04 -0.02 0.00 -0.00 -0.00 49 6 -0.03 0.05 -0.09 -0.01 0.02 -0.04 -0.00 0.00 -0.00 50 6 -0.01 0.03 0.07 -0.00 0.01 0.03 0.00 -0.00 0.00 51 6 0.04 -0.09 -0.04 0.02 -0.05 -0.02 -0.00 0.00 0.00 52 6 -0.03 0.05 -0.10 -0.01 0.02 -0.05 0.00 -0.00 0.00 53 1 0.05 -0.03 0.43 0.02 -0.02 0.22 0.00 -0.00 -0.00 54 1 -0.07 0.22 0.29 -0.04 0.11 0.14 -0.00 -0.00 -0.00 55 1 0.00 0.01 0.09 0.00 0.01 0.04 -0.00 0.01 -0.00 56 1 0.04 -0.02 0.37 0.02 -0.01 0.18 -0.00 0.00 0.00 57 1 -0.10 0.26 0.32 -0.05 0.12 0.15 -0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1606.3340 1607.7478 1609.9357 Red. masses -- 4.9794 4.8546 4.9113 Frc consts -- 7.5700 7.3933 7.5000 IR Inten -- 0.0334 1.0969 1.9382 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 23 1 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 -0.00 -0.01 -0.07 0.01 -0.17 0.05 -0.01 0.13 26 6 -0.00 0.00 0.01 -0.02 0.02 0.14 0.02 -0.02 -0.11 27 6 -0.01 0.00 -0.01 -0.10 0.02 -0.13 0.07 -0.01 0.10 28 6 0.01 -0.00 0.02 0.11 -0.01 0.27 -0.07 0.00 -0.20 29 6 -0.00 0.00 -0.01 -0.02 -0.01 -0.16 0.01 0.01 0.13 30 6 0.01 -0.00 0.01 0.13 -0.04 0.10 -0.09 0.02 -0.07 31 1 -0.02 0.00 0.00 -0.28 0.10 0.03 0.20 -0.07 -0.03 32 1 -0.01 0.00 -0.00 -0.17 0.06 0.00 0.14 -0.05 -0.01 33 1 -0.01 -0.00 -0.03 -0.15 0.01 -0.41 0.12 -0.01 0.30 34 1 0.01 -0.01 -0.01 0.14 -0.06 -0.11 -0.09 0.04 0.08 35 1 0.02 -0.01 -0.01 0.20 -0.08 -0.13 -0.15 0.06 0.10 36 6 -0.19 0.03 -0.12 -0.01 -0.00 -0.01 -0.04 0.01 -0.03 37 6 0.12 -0.14 0.14 0.01 -0.01 0.01 0.03 -0.03 0.03 38 6 -0.16 0.00 -0.08 -0.01 -0.00 -0.01 -0.03 0.00 -0.02 39 6 0.31 -0.03 0.18 0.02 0.00 0.01 0.06 -0.01 0.03 40 6 -0.17 0.11 -0.14 -0.01 0.00 -0.01 -0.03 0.02 -0.03 41 6 0.13 0.04 0.05 0.01 0.00 0.00 0.02 0.00 0.01 42 1 -0.07 -0.25 0.09 -0.00 -0.02 0.00 -0.00 -0.04 0.01 43 1 -0.05 -0.26 0.10 -0.01 -0.01 0.00 -0.01 -0.05 0.02 44 1 -0.47 -0.04 -0.23 -0.03 -0.00 -0.02 -0.09 -0.01 -0.04 45 1 -0.09 0.13 -0.11 -0.00 0.02 -0.01 -0.01 0.03 -0.02 46 1 -0.03 0.32 -0.18 0.00 0.03 -0.02 -0.01 0.07 -0.04 47 6 -0.02 0.04 -0.01 0.05 -0.12 0.03 0.07 -0.16 0.04 48 6 0.02 -0.04 -0.02 -0.05 0.11 0.04 -0.06 0.15 0.06 49 6 -0.02 0.03 -0.01 0.05 -0.09 0.06 0.06 -0.12 0.07 50 6 0.03 -0.06 0.02 -0.09 0.19 -0.06 -0.12 0.25 -0.08 51 6 -0.02 0.04 0.00 0.05 -0.12 -0.00 0.07 -0.16 -0.01 52 6 0.01 -0.02 0.02 -0.03 0.06 -0.08 -0.04 0.09 -0.09 53 1 -0.00 -0.01 -0.06 0.01 0.03 0.18 -0.00 0.04 0.24 54 1 -0.00 -0.01 -0.05 0.01 0.01 0.14 0.00 0.03 0.19 55 1 -0.05 0.09 -0.04 0.14 -0.28 0.10 0.18 -0.36 0.14 56 1 -0.01 0.03 0.03 0.03 -0.08 -0.10 0.04 -0.11 -0.13 57 1 -0.02 0.04 0.07 0.04 -0.11 -0.19 0.06 -0.15 -0.25 136 137 138 A A A Frequencies -- 1621.5192 1621.9845 1624.1277 Red. masses -- 5.1223 5.1246 5.1147 Frc consts -- 7.9352 7.9433 7.9490 IR Inten -- 0.5810 0.6814 4.7934 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 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 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -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 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 15 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 16 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 18 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 19 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 35 -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 0.00 -0.00 0.00 -0.01 0.01 -0.00 23 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 24 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 25 6 -0.02 0.01 0.01 -0.03 0.01 0.02 0.13 -0.05 -0.05 26 6 0.03 -0.01 -0.02 0.05 -0.02 -0.04 -0.21 0.09 0.15 27 6 -0.04 0.01 0.00 -0.06 0.02 0.01 0.26 -0.10 -0.02 28 6 0.02 -0.01 -0.01 0.03 -0.01 -0.02 -0.12 0.05 0.06 29 6 -0.03 0.01 0.02 -0.05 0.02 0.05 0.20 -0.09 -0.17 30 6 0.03 -0.01 -0.00 0.06 -0.02 -0.01 -0.24 0.09 0.03 31 1 -0.04 0.01 -0.02 -0.07 0.02 -0.03 0.30 -0.08 0.13 32 1 0.02 -0.01 -0.04 0.05 -0.03 -0.08 -0.17 0.10 0.32 33 1 0.02 -0.01 -0.00 0.04 -0.02 0.00 -0.15 0.06 0.04 34 1 0.05 -0.01 0.02 0.08 -0.03 0.04 -0.34 0.11 -0.14 35 1 -0.02 0.01 0.05 -0.04 0.03 0.09 0.16 -0.09 -0.34 36 6 0.05 0.10 -0.02 -0.04 -0.09 0.02 -0.01 -0.01 0.00 37 6 -0.02 -0.15 0.06 0.01 0.14 -0.06 0.00 0.01 -0.01 38 6 0.12 0.19 -0.03 -0.11 -0.18 0.03 -0.01 -0.02 0.00 39 6 -0.08 -0.10 0.01 0.07 0.10 -0.01 0.01 0.01 0.00 40 6 0.01 0.18 -0.08 -0.01 -0.17 0.08 -0.00 -0.02 0.01 41 6 -0.10 -0.20 0.04 0.09 0.19 -0.04 0.01 0.02 -0.00 42 1 0.22 0.23 0.00 -0.21 -0.22 0.00 -0.02 -0.03 0.00 43 1 0.15 -0.17 0.16 -0.14 0.16 -0.15 -0.01 0.01 -0.01 44 1 0.07 -0.11 0.09 -0.06 0.11 -0.08 -0.01 0.01 -0.01 45 1 -0.19 -0.24 0.01 0.18 0.22 -0.01 0.02 0.02 -0.00 46 1 -0.11 0.10 -0.10 0.10 -0.10 0.10 0.01 -0.01 0.01 47 6 -0.00 0.02 0.10 -0.00 0.02 0.10 0.00 0.00 0.04 48 6 0.03 -0.08 -0.15 0.03 -0.08 -0.16 0.01 -0.03 -0.06 49 6 0.01 -0.00 0.20 0.01 0.00 0.21 0.01 -0.00 0.08 50 6 -0.00 -0.01 -0.11 -0.00 -0.01 -0.11 -0.00 0.00 -0.04 51 6 -0.03 0.10 0.17 -0.03 0.10 0.17 -0.01 0.03 0.07 52 6 -0.01 -0.02 -0.19 -0.01 -0.02 -0.20 -0.01 -0.00 -0.08 53 1 0.06 -0.09 0.24 0.06 -0.09 0.25 0.02 -0.03 0.10 54 1 0.08 -0.23 -0.14 0.08 -0.22 -0.13 0.03 -0.09 -0.05 55 1 0.02 -0.07 -0.10 0.02 -0.07 -0.10 0.01 -0.04 -0.04 56 1 -0.06 0.08 -0.26 -0.05 0.08 -0.26 -0.02 0.03 -0.11 57 1 -0.07 0.18 0.10 -0.08 0.19 0.11 -0.03 0.07 0.04 139 140 141 A A A Frequencies -- 1628.2014 3010.1822 3039.5760 Red. masses -- 5.7138 1.0473 1.0353 Frc consts -- 8.9247 5.5911 5.6358 IR Inten -- 40.7988 65.3327 29.6200 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.06 0.01 -0.00 -0.00 0.00 6 1 0.01 -0.01 0.01 0.53 0.69 -0.06 0.03 0.04 -0.00 7 1 -0.01 -0.00 -0.01 -0.19 0.02 0.26 0.01 -0.00 -0.02 8 1 -0.01 0.00 0.01 -0.22 -0.01 -0.29 -0.01 -0.00 -0.01 9 1 0.00 0.01 0.01 -0.02 0.00 0.04 -0.02 0.00 0.03 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.04 11 1 -0.03 -0.01 0.01 -0.01 0.01 -0.02 0.36 -0.23 0.49 12 1 0.02 0.02 0.04 0.02 -0.00 -0.01 -0.47 0.01 0.13 13 1 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 0.17 0.53 -0.13 14 6 -0.21 -0.04 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.32 0.11 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.27 0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.12 0.09 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.23 -0.10 0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.25 -0.06 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.25 0.23 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 21 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.15 -0.16 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.22 -0.26 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.39 -0.29 0.22 0.00 -0.00 0.00 0.00 -0.01 0.00 25 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.01 0.00 0.01 -0.00 0.00 -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 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 1 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 38 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 54 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 57 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 3067.1127 3070.1752 3101.1454 Red. masses -- 1.0862 1.0873 1.1005 Frc consts -- 6.0201 6.0384 6.2358 IR Inten -- 29.4318 23.6620 41.6039 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 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 0.02 -0.00 -0.03 0.04 -0.01 -0.06 0.01 -0.00 -0.02 5 6 -0.07 -0.02 -0.01 0.03 0.01 0.03 0.02 0.00 -0.07 6 1 0.23 0.32 -0.03 -0.11 -0.16 0.02 -0.06 -0.08 -0.01 7 1 0.23 -0.05 -0.36 0.05 -0.00 -0.05 -0.39 0.07 0.54 8 1 0.40 -0.01 0.56 -0.26 0.00 -0.36 0.21 -0.00 0.27 9 1 -0.20 0.04 0.35 -0.43 0.09 0.75 -0.10 0.02 0.18 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 -0.03 11 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.26 -0.16 0.36 12 1 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.20 0.00 -0.07 13 1 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.11 -0.30 0.07 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 50 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 54 1 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 -0.00 145 146 147 A A A Frequencies -- 3103.3698 3118.3507 3154.0895 Red. masses -- 1.1005 1.1017 1.0851 Frc consts -- 6.2448 6.3117 6.3600 IR Inten -- 16.5578 47.5081 2.5965 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.01 -0.00 -0.05 -0.01 -0.00 0.02 0.00 0.00 -0.00 6 1 -0.03 -0.05 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 7 1 -0.29 0.05 0.39 0.11 -0.02 -0.15 -0.00 0.00 0.00 8 1 0.16 0.00 0.21 -0.04 -0.00 -0.05 0.00 0.00 -0.00 9 1 -0.08 0.02 0.14 0.02 -0.00 -0.04 -0.00 -0.00 0.00 10 6 0.01 -0.06 0.04 -0.09 -0.02 0.01 0.00 -0.00 0.00 11 1 -0.30 0.18 -0.40 0.12 -0.09 0.19 -0.00 0.00 -0.00 12 1 -0.02 -0.01 0.02 0.81 -0.03 -0.24 -0.00 0.00 0.00 13 1 0.19 0.56 -0.13 0.12 0.40 -0.09 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 36 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 41 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.02 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.29 0.18 -0.25 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.52 0.28 0.14 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.45 0.17 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.30 0.20 -0.26 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.01 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 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 -0.00 148 149 150 A A A Frequencies -- 3160.8953 3161.5060 3163.4371 Red. masses -- 1.0879 1.0856 1.0859 Frc consts -- 6.4039 6.3933 6.4028 IR Inten -- 7.7758 0.8027 0.2041 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.02 -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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 35 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.03 -0.01 0.03 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.01 0.02 0.11 0.00 -0.00 -0.02 32 1 0.00 -0.00 0.00 -0.32 0.08 -0.28 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.43 -0.17 -0.17 0.01 -0.01 -0.01 34 1 0.00 -0.00 -0.01 -0.07 0.09 0.58 -0.00 0.00 0.03 35 1 0.01 -0.00 0.01 -0.33 0.09 -0.30 -0.02 0.01 -0.02 36 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38 6 -0.04 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 6 0.03 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.35 0.22 -0.30 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.33 0.18 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 0.05 0.24 -0.10 0.00 0.01 -0.00 0.00 0.00 -0.00 45 1 0.48 -0.32 0.41 0.01 -0.00 0.01 -0.00 0.00 -0.00 46 1 -0.08 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 49 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.04 52 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 53 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.05 -0.14 -0.03 54 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.18 0.34 -0.41 55 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.18 0.58 56 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.21 -0.46 -0.11 57 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.07 -0.08 151 152 153 A A A Frequencies -- 3167.8645 3168.7394 3170.2894 Red. masses -- 1.0878 1.0869 1.0917 Frc consts -- 6.4321 6.4301 6.4648 IR Inten -- 3.6025 6.4193 34.7282 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.03 -0.05 0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.02 0.05 -0.02 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 21 35 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 0.13 -0.00 -0.04 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.28 -0.54 0.29 0.00 0.00 -0.00 24 1 0.00 -0.01 0.00 -0.38 0.60 -0.13 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 31 1 0.02 -0.03 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.50 -0.12 0.43 0.00 -0.00 0.00 -0.01 0.00 -0.00 33 1 -0.25 0.10 0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.04 0.05 0.33 -0.00 0.00 0.00 0.00 -0.00 -0.01 35 1 -0.40 0.11 -0.37 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.03 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.47 -0.30 0.39 43 1 0.01 0.00 0.00 0.00 0.00 0.00 0.38 0.20 0.10 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.38 0.15 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.27 -0.18 0.23 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.01 47 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 53 1 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 1 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 -0.02 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 57 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 154 155 156 A A A Frequencies -- 3171.8672 3176.2887 3181.0387 Red. masses -- 1.0893 1.0920 1.0966 Frc consts -- 6.4572 6.4909 6.5380 IR Inten -- 14.0762 20.0897 37.3063 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.02 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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 35 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.00 0.00 -0.00 27 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.03 0.02 -0.03 -0.17 0.00 -0.00 -0.00 32 1 -0.02 0.01 -0.02 0.31 -0.08 0.27 0.00 -0.00 0.00 33 1 0.03 -0.01 -0.01 0.38 -0.15 -0.15 -0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 -0.06 0.07 0.45 -0.00 0.00 0.01 35 1 0.03 -0.01 0.03 0.45 -0.13 0.41 0.01 -0.00 0.01 36 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 41 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.20 -0.13 0.17 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.46 0.24 0.12 44 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.13 0.65 -0.25 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.23 0.14 -0.19 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.04 0.02 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 49 6 0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.02 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 1 0.07 -0.19 -0.04 0.01 -0.03 -0.01 -0.00 0.00 0.00 54 1 -0.22 0.40 -0.48 0.01 -0.02 0.02 -0.00 0.00 -0.01 55 1 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.00 -0.01 56 1 -0.28 0.61 0.14 0.01 -0.02 -0.01 0.00 -0.00 -0.00 57 1 0.05 -0.10 0.12 -0.00 0.01 -0.01 -0.00 0.00 -0.00 157 158 159 A A A Frequencies -- 3183.0245 3184.0647 3186.0825 Red. masses -- 1.0929 1.0938 1.0954 Frc consts -- 6.5238 6.5334 6.5513 IR Inten -- 16.4019 40.2805 21.3073 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 8 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 9 1 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 13 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.03 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.03 -0.05 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.26 0.00 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.29 0.54 -0.29 -0.00 -0.01 0.00 -0.00 -0.00 0.00 24 1 -0.36 0.56 -0.12 0.00 -0.01 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.05 28 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 0.02 0.02 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 31 1 -0.00 0.00 0.00 -0.02 0.02 0.13 0.04 -0.05 -0.32 32 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.16 -0.04 0.14 33 1 0.00 -0.00 -0.00 -0.10 0.04 0.04 0.57 -0.22 -0.22 34 1 0.00 -0.00 -0.00 -0.01 0.02 0.12 0.07 -0.08 -0.53 35 1 -0.00 0.00 -0.00 0.05 -0.01 0.04 -0.21 0.06 -0.18 36 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 44 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 49 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 -0.00 50 6 0.00 -0.00 -0.00 0.00 -0.02 -0.06 0.00 -0.00 -0.01 51 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 52 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 53 1 -0.00 0.00 0.00 -0.11 0.29 0.06 0.01 -0.02 -0.00 54 1 0.00 -0.00 0.00 0.10 -0.18 0.22 0.04 -0.07 0.09 55 1 -0.00 0.00 0.01 -0.05 0.22 0.70 -0.01 0.05 0.16 56 1 -0.00 0.00 0.00 -0.16 0.35 0.08 -0.03 0.07 0.02 57 1 0.00 -0.00 0.00 0.07 -0.13 0.16 0.02 -0.04 0.04 160 161 162 A A A Frequencies -- 3193.3579 3198.4990 3199.7692 Red. masses -- 1.0936 1.0911 1.0926 Frc consts -- 6.5707 6.5765 6.5908 IR Inten -- 3.9962 24.7481 6.9482 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 35 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 30 6 0.01 -0.01 -0.06 -0.01 0.01 0.05 -0.00 0.00 0.01 31 1 -0.08 0.10 0.65 0.07 -0.09 -0.56 0.02 -0.02 -0.16 32 1 0.23 -0.06 0.20 -0.13 0.03 -0.11 -0.04 0.01 -0.03 33 1 0.19 -0.07 -0.07 -0.07 0.03 0.03 -0.02 0.01 0.01 34 1 0.02 -0.02 -0.12 -0.01 0.01 0.04 -0.00 0.00 0.01 35 1 -0.04 0.01 -0.03 0.01 -0.00 0.01 0.01 -0.00 0.01 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 42 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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 47 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 48 6 0.00 -0.00 0.01 0.01 -0.02 0.02 -0.02 0.05 -0.06 49 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 50 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 51 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.01 0.01 52 6 0.02 -0.04 -0.01 0.02 -0.05 -0.01 0.01 -0.02 -0.00 53 1 -0.18 0.50 0.10 -0.24 0.62 0.13 -0.09 0.24 0.05 54 1 -0.08 0.15 -0.18 -0.07 0.12 -0.15 -0.05 0.08 -0.10 55 1 0.01 -0.04 -0.13 0.00 -0.02 -0.05 0.01 -0.04 -0.13 56 1 0.02 -0.04 -0.01 -0.02 0.05 0.01 0.11 -0.25 -0.06 57 1 -0.03 0.06 -0.07 -0.11 0.21 -0.25 0.28 -0.54 0.64 163 164 165 A A A Frequencies -- 3203.0557 3216.1198 3221.6809 Red. masses -- 1.0941 1.0904 1.0901 Frc consts -- 6.6138 6.6449 6.6663 IR Inten -- 4.3852 11.6046 3.8026 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.08 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.07 0.04 20 1 0.01 0.02 -0.01 0.07 0.13 -0.07 0.41 0.79 -0.41 21 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.92 -0.03 -0.24 -0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.12 0.23 -0.12 -0.00 -0.00 0.00 -0.01 -0.01 0.01 24 1 -0.05 0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.07 -0.04 -0.02 0.01 0.01 0.00 38 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 0.10 -0.07 0.08 -0.01 0.01 -0.01 46 1 0.00 0.00 0.00 0.83 0.44 0.23 -0.13 -0.07 -0.04 47 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 54 1 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 35 and mass 78.91834 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 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 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 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 Molecular mass: 488.09047 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10802.582251 22163.932006 23699.562741 X 0.999754 0.020152 -0.009290 Y -0.020021 0.999702 0.013956 Z 0.009568 -0.013767 0.999859 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00802 0.00391 0.00365 Rotational constants (GHZ): 0.16707 0.08143 0.07615 Zero-point vibrational energy 1204454.1 (Joules/Mol) 287.87144 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.09 32.60 36.20 50.24 63.73 (Kelvin) 75.80 90.91 96.16 118.99 136.38 138.98 180.83 207.40 239.10 272.74 292.46 301.31 313.00 321.31 331.32 339.19 358.83 365.81 381.83 400.03 428.63 435.12 464.18 531.07 555.42 575.80 586.03 588.94 599.40 642.35 655.93 693.34 720.99 753.25 771.32 813.35 842.41 880.67 911.03 911.71 913.74 932.59 963.13 981.73 1011.57 1019.52 1026.87 1028.18 1029.63 1033.11 1069.48 1092.29 1104.76 1109.69 1116.34 1150.92 1240.07 1241.51 1247.55 1284.19 1306.84 1325.71 1328.41 1349.85 1353.93 1362.46 1420.96 1430.20 1431.86 1432.63 1437.13 1452.11 1456.08 1458.51 1459.90 1462.04 1463.30 1466.09 1483.49 1501.70 1503.13 1505.75 1548.13 1555.13 1570.64 1572.68 1573.45 1579.10 1580.64 1589.88 1595.40 1615.16 1643.63 1692.70 1695.00 1698.65 1699.96 1716.66 1737.44 1739.18 1743.65 1745.75 1801.90 1863.76 1866.60 1870.32 1881.57 1918.62 1948.21 1951.06 1959.05 1976.92 2023.47 2039.17 2077.63 2107.87 2108.76 2113.46 2129.51 2133.46 2151.14 2155.53 2168.22 2183.26 2186.02 2187.82 2295.22 2311.16 2313.19 2316.34 2333.00 2333.67 2336.76 2342.62 4330.98 4373.27 4412.89 4417.30 4461.86 4465.06 4486.61 4538.03 4547.82 4548.70 4551.48 4557.85 4559.11 4561.34 4563.61 4569.97 4576.81 4579.66 4581.16 4584.06 4594.53 4601.93 4603.75 4608.48 4627.28 4635.28 Zero-point correction= 0.458752 (Hartree/Particle) Thermal correction to Energy= 0.486989 Thermal correction to Enthalpy= 0.487933 Thermal correction to Gibbs Free Energy= 0.397149 Sum of electronic and zero-point Energies= -4073.216513 Sum of electronic and thermal Energies= -4073.188276 Sum of electronic and thermal Enthalpies= -4073.187332 Sum of electronic and thermal Free Energies= -4073.278116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 305.590 110.896 191.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.444 Rotational 0.889 2.981 36.982 Vibrational 303.813 104.935 109.646 Vibration 1 0.593 1.987 8.198 Vibration 2 0.593 1.985 6.387 Vibration 3 0.593 1.985 6.178 Vibration 4 0.594 1.983 5.528 Vibration 5 0.595 1.980 5.057 Vibration 6 0.596 1.977 4.714 Vibration 7 0.597 1.972 4.355 Vibration 8 0.598 1.970 4.245 Vibration 9 0.600 1.961 3.826 Vibration 10 0.603 1.953 3.559 Vibration 11 0.603 1.952 3.522 Vibration 12 0.611 1.927 3.011 Vibration 13 0.616 1.909 2.748 Vibration 14 0.624 1.884 2.478 Vibration 15 0.633 1.854 2.232 Vibration 16 0.639 1.835 2.103 Vibration 17 0.642 1.826 2.049 Vibration 18 0.646 1.814 1.979 Vibration 19 0.649 1.806 1.932 Vibration 20 0.652 1.795 1.877 Vibration 21 0.655 1.786 1.835 Vibration 22 0.662 1.764 1.735 Vibration 23 0.665 1.756 1.701 Vibration 24 0.671 1.736 1.626 Vibration 25 0.679 1.714 1.546 Vibration 26 0.691 1.678 1.429 Vibration 27 0.694 1.669 1.403 Vibration 28 0.708 1.630 1.297 Vibration 29 0.741 1.536 1.083 Vibration 30 0.755 1.500 1.015 Vibration 31 0.766 1.470 0.962 Vibration 32 0.772 1.454 0.936 Vibration 33 0.774 1.450 0.929 Vibration 34 0.780 1.434 0.904 Vibration 35 0.806 1.369 0.807 Vibration 36 0.814 1.348 0.778 Vibration 37 0.838 1.290 0.705 Vibration 38 0.856 1.248 0.655 Vibration 39 0.878 1.198 0.602 Vibration 40 0.891 1.170 0.574 Vibration 41 0.921 1.106 0.513 Vibration 42 0.943 1.063 0.475 Vibration 43 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.211024-182 -182.675668 -420.626271 Total V=0 0.216557D+29 28.335572 65.245066 Vib (Bot) 0.184639-198 -198.733676 -457.601199 Vib (Bot) 1 0.227696D+02 1.357356 3.125428 Vib (Bot) 2 0.914215D+01 0.961048 2.212895 Vib (Bot) 3 0.823073D+01 0.915438 2.107874 Vib (Bot) 4 0.592710D+01 0.772842 1.779534 Vib (Bot) 5 0.466942D+01 0.669263 1.541034 Vib (Bot) 6 0.392267D+01 0.593581 1.366771 Vib (Bot) 7 0.326708D+01 0.514160 1.183897 Vib (Bot) 8 0.308720D+01 0.489565 1.127266 Vib (Bot) 9 0.248917D+01 0.396055 0.911950 Vib (Bot) 10 0.216728D+01 0.335915 0.773474 Vib (Bot) 11 0.212597D+01 0.327558 0.754230 Vib (Bot) 12 0.162382D+01 0.210539 0.484784 Vib (Bot) 13 0.140895D+01 0.148895 0.342843 Vib (Bot) 14 0.121419D+01 0.084288 0.194081 Vib (Bot) 15 0.105598D+01 0.023654 0.054466 Vib (Bot) 16 0.979686D+00 -0.008913 -0.020523 Vib (Bot) 17 0.948624D+00 -0.022906 -0.052743 Vib (Bot) 18 0.910170D+00 -0.040878 -0.094124 Vib (Bot) 19 0.884495D+00 -0.053305 -0.122739 Vib (Bot) 20 0.855206D+00 -0.067929 -0.156413 Vib (Bot) 21 0.833328D+00 -0.079184 -0.182328 Vib (Bot) 22 0.782791D+00 -0.106354 -0.244889 Vib (Bot) 23 0.766086D+00 -0.115723 -0.266461 Vib (Bot) 24 0.729920D+00 -0.136725 -0.314821 Vib (Bot) 25 0.692213D+00 -0.159760 -0.367861 Vib (Bot) 26 0.639114D+00 -0.194421 -0.447672 Vib (Bot) 27 0.627977D+00 -0.202056 -0.465252 Vib (Bot) 28 0.581755D+00 -0.235260 -0.541707 Vib (Bot) 29 0.493538D+00 -0.306680 -0.706156 Vib (Bot) 30 0.466379D+00 -0.331261 -0.762756 Vib (Bot) 31 0.445306D+00 -0.351342 -0.808994 Vib (Bot) 32 0.435237D+00 -0.361274 -0.831863 Vib (Bot) 33 0.432432D+00 -0.364082 -0.838330 Vib (Bot) 34 0.422570D+00 -0.374101 -0.861400 Vib (Bot) 35 0.385207D+00 -0.414306 -0.953974 Vib (Bot) 36 0.374349D+00 -0.426723 -0.982567 Vib (Bot) 37 0.346497D+00 -0.460300 -1.059881 Vib (Bot) 38 0.327650D+00 -0.484590 -1.115810 Vib (Bot) 39 0.307317D+00 -0.512414 -1.179876 Vib (Bot) 40 0.296626D+00 -0.527790 -1.215282 Vib (Bot) 41 0.273511D+00 -0.563025 -1.296413 Vib (Bot) 42 0.258822D+00 -0.586998 -1.351613 Vib (Bot) 43 0.240910D+00 -0.618145 -1.423332 Vib (V=0) 0.189481D+13 12.277565 28.270138 Vib (V=0) 1 0.232751D+02 1.366892 3.147386 Vib (V=0) 2 0.965581D+01 0.984789 2.267560 Vib (V=0) 3 0.874590D+01 0.941804 2.168585 Vib (V=0) 4 0.644815D+01 0.809435 1.863793 Vib (V=0) 5 0.519611D+01 0.715678 1.647910 Vib (V=0) 6 0.445440D+01 0.648790 1.493893 Vib (V=0) 7 0.380512D+01 0.580368 1.336347 Vib (V=0) 8 0.362743D+01 0.559599 1.288525 Vib (V=0) 9 0.303889D+01 0.482716 1.111494 Vib (V=0) 10 0.272421D+01 0.435241 1.002178 Vib (V=0) 11 0.268398D+01 0.428779 0.987301 Vib (V=0) 12 0.219906D+01 0.342237 0.788030 Vib (V=0) 13 0.199504D+01 0.299951 0.690662 Vib (V=0) 14 0.181311D+01 0.258425 0.595046 Vib (V=0) 15 0.166837D+01 0.222292 0.511847 Vib (V=0) 16 0.159990D+01 0.204093 0.469943 Vib (V=0) 17 0.157233D+01 0.196543 0.452557 Vib (V=0) 18 0.153846D+01 0.187088 0.430785 Vib (V=0) 19 0.151604D+01 0.180710 0.416100 Vib (V=0) 20 0.149064D+01 0.173374 0.399209 Vib (V=0) 21 0.147182D+01 0.167855 0.386500 Vib (V=0) 22 0.142885D+01 0.154987 0.356870 Vib (V=0) 23 0.141482D+01 0.150700 0.346999 Vib (V=0) 24 0.138475D+01 0.141371 0.325520 Vib (V=0) 25 0.135391D+01 0.131589 0.302995 Vib (V=0) 26 0.131146D+01 0.117755 0.271141 Vib (V=0) 27 0.130272D+01 0.114850 0.264452 Vib (V=0) 28 0.126710D+01 0.102810 0.236729 Vib (V=0) 29 0.120255D+01 0.080104 0.184446 Vib (V=0) 30 0.118375D+01 0.073259 0.168685 Vib (V=0) 31 0.116955D+01 0.068019 0.156619 Vib (V=0) 32 0.116290D+01 0.065541 0.150914 Vib (V=0) 33 0.116106D+01 0.064854 0.149331 Vib (V=0) 34 0.115465D+01 0.062450 0.143796 Vib (V=0) 35 0.113118D+01 0.053531 0.123259 Vib (V=0) 36 0.112461D+01 0.051002 0.117436 Vib (V=0) 37 0.110833D+01 0.044667 0.102851 Vib (V=0) 38 0.109779D+01 0.040520 0.093300 Vib (V=0) 39 0.108689D+01 0.036187 0.083323 Vib (V=0) 40 0.108137D+01 0.033973 0.078226 Vib (V=0) 41 0.106992D+01 0.029351 0.067583 Vib (V=0) 42 0.106302D+01 0.026541 0.061112 Vib (V=0) 43 0.105501D+01 0.023257 0.053552 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423842D+09 8.627204 19.864872 Rotational 0.269652D+08 7.430803 17.110056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000029405 -0.000002723 -0.000005212 2 8 -0.000014026 0.000005472 0.000003656 3 6 0.000015954 0.000000930 0.000001389 4 6 -0.000015259 0.000000401 0.000002263 5 6 0.000002520 -0.000001279 -0.000001370 6 1 0.000000401 -0.000000020 -0.000001139 7 1 0.000000244 0.000001299 -0.000001281 8 1 0.000000297 -0.000000285 -0.000000536 9 1 0.000000364 0.000000598 -0.000000487 10 6 -0.000002522 0.000002271 -0.000001830 11 1 0.000001412 -0.000000723 -0.000000534 12 1 0.000001229 -0.000000063 -0.000000207 13 1 0.000002343 -0.000000301 0.000000322 14 6 0.000001269 -0.000003232 -0.000002550 15 6 -0.000000756 0.000003657 0.000001593 16 6 0.000002383 -0.000003922 -0.000002318 17 6 -0.000005042 0.000001704 0.000001744 18 6 0.000006408 -0.000001852 -0.000000548 19 6 -0.000003316 -0.000002226 0.000001427 20 1 0.000000234 -0.000000377 -0.000000262 21 35 -0.000001697 0.000000389 0.000001662 22 1 -0.000000114 -0.000001052 -0.000000283 23 1 0.000000748 -0.000000310 -0.000000387 24 1 0.000000445 -0.000000797 -0.000001147 25 6 -0.000002635 0.000002223 0.000003365 26 6 0.000001130 -0.000001664 -0.000002091 27 6 0.000001092 -0.000000074 -0.000004300 28 6 -0.000000377 0.000001589 0.000001692 29 6 -0.000000732 0.000000981 0.000000006 30 6 0.000000386 -0.000001788 -0.000003966 31 1 0.000000012 0.000001393 0.000000622 32 1 0.000000024 0.000000821 -0.000001099 33 1 0.000000373 0.000000287 -0.000000831 34 1 0.000000605 -0.000000257 0.000000097 35 1 0.000000185 0.000000575 -0.000000589 36 6 -0.000011523 -0.000005381 -0.000005131 37 6 0.000000167 0.000003119 0.000003839 38 6 0.000001525 -0.000001674 -0.000000286 39 6 0.000001483 -0.000002354 -0.000002123 40 6 -0.000004114 0.000001055 0.000004493 41 6 0.000004259 0.000002218 0.000003110 42 1 -0.000000920 -0.000000555 0.000000291 43 1 -0.000000043 -0.000000758 0.000000184 44 1 -0.000000382 0.000000225 0.000000947 45 1 0.000000016 -0.000000705 0.000001180 46 1 0.000000372 -0.000001535 -0.000000154 47 6 -0.000009576 -0.000000308 0.000003868 48 6 0.000000300 0.000003497 -0.000002064 49 6 0.000000697 -0.000001509 -0.000000255 50 6 -0.000001367 -0.000001489 0.000001607 51 6 -0.000001402 0.000001607 -0.000000213 52 6 0.000001428 0.000000740 0.000000259 53 1 -0.000000525 0.000000502 0.000000365 54 1 -0.000000636 0.000000625 -0.000000056 55 1 -0.000001568 0.000001360 0.000000949 56 1 -0.000001341 0.000000589 0.000001108 57 1 0.000000166 -0.000000915 0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029405 RMS 0.000003735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008901 RMS 0.000001383 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 --- 0.00110 0.00159 0.00185 0.00227 0.00280 Eigenvalues --- 0.00318 0.00592 0.00660 0.01215 0.01257 Eigenvalues --- 0.01356 0.01604 0.01675 0.01683 0.01699 Eigenvalues --- 0.01703 0.01714 0.01717 0.01729 0.01785 Eigenvalues --- 0.01861 0.02052 0.02071 0.02096 0.02145 Eigenvalues --- 0.02317 0.02338 0.02355 0.02385 0.02428 Eigenvalues --- 0.02443 0.02456 0.02468 0.02498 0.02636 Eigenvalues --- 0.02655 0.02664 0.02699 0.02816 0.02825 Eigenvalues --- 0.02848 0.02880 0.02885 0.02896 0.02917 Eigenvalues --- 0.02939 0.03246 0.03959 0.04197 0.04406 Eigenvalues --- 0.04460 0.04487 0.04541 0.04884 0.05677 Eigenvalues --- 0.06132 0.07810 0.08308 0.10009 0.10786 Eigenvalues --- 0.10827 0.10851 0.10953 0.11113 0.11382 Eigenvalues --- 0.11466 0.11546 0.11556 0.11844 0.11929 Eigenvalues --- 0.11964 0.12000 0.12086 0.12158 0.12313 Eigenvalues --- 0.12340 0.12356 0.12389 0.12563 0.12880 Eigenvalues --- 0.12904 0.12940 0.13497 0.13721 0.14321 Eigenvalues --- 0.14703 0.14716 0.15137 0.15435 0.15588 Eigenvalues --- 0.16053 0.16985 0.17461 0.17680 0.18915 Eigenvalues --- 0.19005 0.19021 0.19120 0.19281 0.19512 Eigenvalues --- 0.19515 0.19530 0.19956 0.20771 0.21244 Eigenvalues --- 0.21362 0.22424 0.22880 0.23455 0.23824 Eigenvalues --- 0.24818 0.25848 0.26774 0.27113 0.27687 Eigenvalues --- 0.28541 0.28755 0.29176 0.31074 0.32405 Eigenvalues --- 0.33274 0.33440 0.33602 0.33791 0.34322 Eigenvalues --- 0.34558 0.35183 0.35268 0.35330 0.35395 Eigenvalues --- 0.35442 0.35464 0.35522 0.35528 0.35592 Eigenvalues --- 0.35668 0.35728 0.35749 0.35766 0.36030 Eigenvalues --- 0.36172 0.36379 0.36490 0.36896 0.37140 Eigenvalues --- 0.39732 0.39881 0.40256 0.40532 0.40591 Eigenvalues --- 0.40695 0.40849 0.41209 0.45110 0.45217 Eigenvalues --- 0.45444 0.45491 0.45525 0.45578 0.45669 Eigenvalues --- 0.46040 0.49685 0.49822 0.49956 0.50133 Angle between quadratic step and forces= 76.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040653 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19883 0.00000 0.00000 0.00004 0.00004 3.19887 R2 3.77529 -0.00001 0.00000 -0.00013 -0.00013 3.77516 R3 3.50624 -0.00000 0.00000 -0.00000 -0.00000 3.50624 R4 3.64271 0.00001 0.00000 0.00011 0.00011 3.64281 R5 3.54295 -0.00000 0.00000 0.00000 0.00000 3.54295 R6 2.75464 0.00001 0.00000 0.00006 0.00006 2.75469 R7 2.91025 -0.00000 0.00000 -0.00002 -0.00002 2.91022 R8 2.89164 -0.00000 0.00000 -0.00001 -0.00001 2.89163 R9 2.88114 -0.00001 0.00000 -0.00002 -0.00002 2.88112 R10 2.87649 0.00000 0.00000 0.00002 0.00002 2.87651 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R13 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R14 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R15 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R16 2.05920 -0.00000 0.00000 0.00000 0.00000 2.05920 R17 2.06218 0.00000 0.00000 0.00001 0.00001 2.06218 R18 2.64200 -0.00000 0.00000 -0.00001 -0.00001 2.64200 R19 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R20 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62416 R21 2.04748 0.00000 0.00000 0.00000 0.00000 2.04749 R22 2.63278 0.00000 0.00000 0.00001 0.00001 2.63279 R23 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 R24 2.61719 -0.00000 0.00000 -0.00001 -0.00001 2.61718 R25 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R26 2.62352 0.00000 0.00000 -0.00000 -0.00000 2.62352 R27 3.64231 0.00000 0.00000 0.00002 0.00002 3.64233 R28 2.04016 0.00000 0.00000 -0.00000 -0.00000 2.04016 R29 2.64228 -0.00000 0.00000 -0.00000 -0.00000 2.64227 R30 2.63690 0.00000 0.00000 0.00001 0.00001 2.63691 R31 2.62794 -0.00000 0.00000 0.00000 0.00000 2.62794 R32 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R33 2.63054 -0.00000 0.00000 -0.00001 -0.00001 2.63054 R34 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R35 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R36 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R37 2.63268 -0.00000 0.00000 -0.00000 -0.00000 2.63268 R38 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R39 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R40 2.64260 0.00000 0.00000 0.00001 0.00001 2.64261 R41 2.64661 -0.00000 0.00000 -0.00002 -0.00002 2.64659 R42 2.63711 -0.00000 0.00000 -0.00001 -0.00001 2.63710 R43 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R44 2.62543 0.00000 0.00000 0.00001 0.00001 2.62544 R45 2.04901 0.00000 0.00000 0.00000 0.00000 2.04901 R46 2.63228 -0.00000 0.00000 -0.00001 -0.00001 2.63226 R47 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R48 2.62685 0.00000 0.00000 0.00002 0.00002 2.62687 R49 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R50 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R51 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R52 2.64729 0.00000 0.00000 0.00001 0.00001 2.64730 R53 2.63231 -0.00000 0.00000 -0.00000 -0.00000 2.63231 R54 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R55 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62588 R56 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R57 2.63151 -0.00000 0.00000 -0.00000 -0.00000 2.63151 R58 2.04749 0.00000 0.00000 0.00000 0.00000 2.04750 R59 2.62608 -0.00000 0.00000 -0.00000 -0.00000 2.62608 R60 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R61 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04377 A1 1.29983 0.00000 0.00000 0.00002 0.00002 1.29985 A2 2.04513 0.00000 0.00000 0.00005 0.00005 2.04519 A3 1.53257 -0.00000 0.00000 -0.00005 -0.00005 1.53251 A4 2.27453 -0.00000 0.00000 0.00002 0.00002 2.27454 A5 1.70390 0.00000 0.00000 0.00003 0.00003 1.70392 A6 2.82525 -0.00000 0.00000 -0.00003 -0.00003 2.82522 A7 1.64760 0.00000 0.00000 0.00005 0.00005 1.64765 A8 1.63753 -0.00000 0.00000 0.00000 0.00000 1.63753 A9 1.95829 -0.00000 0.00000 -0.00006 -0.00006 1.95824 A10 1.64440 -0.00000 0.00000 -0.00003 -0.00003 1.64437 A11 1.77665 -0.00000 0.00000 -0.00004 -0.00004 1.77661 A12 1.69354 -0.00000 0.00000 -0.00002 -0.00002 1.69351 A13 1.89222 0.00000 0.00000 0.00001 0.00001 1.89223 A14 1.91980 -0.00000 0.00000 -0.00002 -0.00002 1.91978 A15 2.03819 0.00000 0.00000 0.00000 0.00000 2.03820 A16 1.98645 0.00000 0.00000 0.00006 0.00006 1.98650 A17 1.91752 -0.00000 0.00000 -0.00003 -0.00003 1.91749 A18 1.51162 0.00000 0.00000 0.00005 0.00005 1.51166 A19 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A20 1.88652 -0.00000 0.00000 0.00000 0.00000 1.88652 A21 2.07239 -0.00000 0.00000 -0.00001 -0.00001 2.07238 A22 1.91088 -0.00000 0.00000 -0.00001 -0.00001 1.91088 A23 1.90020 0.00000 0.00000 -0.00001 -0.00001 1.90019 A24 1.93938 0.00000 0.00000 0.00000 0.00000 1.93938 A25 1.97168 -0.00000 0.00000 -0.00001 -0.00001 1.97167 A26 1.93558 0.00000 0.00000 0.00001 0.00001 1.93559 A27 1.87885 -0.00000 0.00000 0.00000 0.00000 1.87885 A28 1.86316 -0.00000 0.00000 0.00000 0.00000 1.86317 A29 1.87023 -0.00000 0.00000 -0.00001 -0.00001 1.87022 A30 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A31 1.93752 0.00000 0.00000 0.00002 0.00002 1.93754 A32 1.93814 0.00000 0.00000 -0.00002 -0.00002 1.93812 A33 1.89374 -0.00000 0.00000 0.00000 0.00000 1.89374 A34 1.88658 -0.00000 0.00000 -0.00001 -0.00001 1.88657 A35 1.89273 -0.00000 0.00000 0.00000 0.00000 1.89273 A36 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A37 2.11715 -0.00000 0.00000 -0.00002 -0.00002 2.11713 A38 2.07302 0.00000 0.00000 0.00001 0.00001 2.07302 A39 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A40 2.09421 -0.00000 0.00000 -0.00001 -0.00001 2.09420 A41 2.08117 0.00000 0.00000 0.00001 0.00001 2.08118 A42 2.10565 -0.00000 0.00000 -0.00001 -0.00001 2.10565 A43 2.09430 -0.00000 0.00000 0.00000 0.00000 2.09430 A44 2.08323 0.00000 0.00000 0.00001 0.00001 2.08324 A45 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 A46 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A47 2.11289 -0.00000 0.00000 -0.00000 -0.00000 2.11289 A48 2.13177 0.00000 0.00000 0.00001 0.00001 2.13178 A49 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 A50 2.07332 -0.00000 0.00000 -0.00001 -0.00001 2.07332 A51 2.08732 -0.00000 0.00000 -0.00001 -0.00001 2.08730 A52 2.09089 0.00000 0.00000 0.00001 0.00001 2.09090 A53 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A54 2.04024 0.00000 0.00000 0.00003 0.00003 2.04026 A55 2.17118 -0.00000 0.00000 -0.00002 -0.00002 2.17116 A56 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07146 A57 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A58 2.09325 -0.00000 0.00000 -0.00001 -0.00001 2.09324 A59 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A60 2.09705 0.00000 0.00000 0.00000 0.00000 2.09705 A61 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A62 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A63 2.08508 0.00000 0.00000 0.00000 0.00000 2.08508 A64 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A65 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09909 A66 2.10092 -0.00000 0.00000 -0.00000 -0.00000 2.10092 A67 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A68 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A69 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A70 2.10613 -0.00000 0.00000 -0.00001 -0.00001 2.10612 A71 2.07309 0.00000 0.00000 0.00001 0.00001 2.07310 A72 2.17795 -0.00000 0.00000 -0.00006 -0.00006 2.17789 A73 2.05802 0.00000 0.00000 0.00005 0.00005 2.05807 A74 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A75 2.11763 -0.00000 0.00000 -0.00000 -0.00000 2.11763 A76 2.09048 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A77 2.07507 0.00000 0.00000 0.00000 0.00000 2.07508 A78 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A79 2.08584 -0.00000 0.00000 0.00000 0.00000 2.08584 A80 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A81 2.07955 -0.00000 0.00000 -0.00000 -0.00000 2.07955 A82 2.10258 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A83 2.10106 0.00000 0.00000 0.00001 0.00001 2.10106 A84 2.09593 0.00000 0.00000 0.00000 0.00000 2.09594 A85 2.09693 0.00000 0.00000 0.00000 0.00000 2.09694 A86 2.09032 -0.00000 0.00000 -0.00001 -0.00001 2.09031 A87 2.12502 -0.00000 0.00000 -0.00000 -0.00000 2.12502 A88 2.09261 0.00000 0.00000 0.00001 0.00001 2.09262 A89 2.06556 -0.00000 0.00000 -0.00001 -0.00001 2.06555 A90 2.11550 0.00001 0.00000 0.00007 0.00007 2.11557 A91 2.10401 -0.00000 0.00000 -0.00005 -0.00005 2.10396 A92 2.05963 -0.00000 0.00000 -0.00001 -0.00001 2.05962 A93 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A94 2.09583 -0.00000 0.00000 -0.00001 -0.00001 2.09582 A95 2.07560 0.00000 0.00000 0.00000 0.00000 2.07561 A96 2.09902 0.00000 0.00000 0.00001 0.00001 2.09903 A97 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08640 A98 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A99 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A100 2.10033 -0.00000 0.00000 -0.00001 -0.00001 2.10032 A101 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A102 2.09685 -0.00000 0.00000 -0.00001 -0.00001 2.09684 A103 2.09774 0.00000 0.00000 0.00001 0.00001 2.09774 A104 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A105 2.11366 0.00000 0.00000 0.00001 0.00001 2.11367 A106 2.10233 -0.00000 0.00000 -0.00001 -0.00001 2.10232 A107 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 D1 -0.03748 -0.00000 0.00000 -0.00003 -0.00003 -0.03750 D2 1.54552 0.00000 0.00000 -0.00000 -0.00000 1.54552 D3 -3.11147 -0.00000 0.00000 -0.00003 -0.00003 -3.11150 D4 -1.47658 -0.00000 0.00000 -0.00011 -0.00011 -1.47669 D5 0.03478 0.00000 0.00000 0.00003 0.00003 0.03481 D6 2.17126 0.00000 0.00000 0.00004 0.00004 2.17130 D7 -1.87462 0.00000 0.00000 0.00002 0.00002 -1.87460 D8 -1.99281 -0.00000 0.00000 -0.00002 -0.00002 -1.99284 D9 0.14366 -0.00000 0.00000 -0.00001 -0.00001 0.14365 D10 2.38097 -0.00000 0.00000 -0.00003 -0.00003 2.38093 D11 0.25349 0.00000 0.00000 0.00000 0.00000 0.25349 D12 2.38997 0.00000 0.00000 0.00001 0.00001 2.38998 D13 -1.65591 -0.00000 0.00000 -0.00001 -0.00001 -1.65592 D14 2.31603 -0.00000 0.00000 0.00002 0.00002 2.31606 D15 -1.83067 -0.00000 0.00000 0.00004 0.00004 -1.83064 D16 0.40663 -0.00000 0.00000 0.00001 0.00001 0.40665 D17 0.32877 -0.00000 0.00000 -0.00001 -0.00001 0.32876 D18 -2.78622 -0.00000 0.00000 -0.00002 -0.00002 -2.78624 D19 1.66254 0.00000 0.00000 0.00002 0.00002 1.66256 D20 -1.45246 0.00000 0.00000 0.00001 0.00001 -1.45244 D21 -1.23327 0.00000 0.00000 0.00004 0.00004 -1.23323 D22 1.93491 0.00000 0.00000 0.00004 0.00004 1.93495 D23 -2.91115 0.00000 0.00000 0.00008 0.00008 -2.91107 D24 0.25704 0.00000 0.00000 0.00007 0.00007 0.25711 D25 0.27140 -0.00000 0.00000 0.00045 0.00045 0.27184 D26 -2.89298 -0.00000 0.00000 0.00027 0.00027 -2.89270 D27 0.06063 0.00000 0.00000 0.00047 0.00047 0.06111 D28 -3.10374 -0.00000 0.00000 0.00030 0.00030 -3.10344 D29 2.31518 0.00000 0.00000 0.00050 0.00050 2.31568 D30 -0.84920 0.00000 0.00000 0.00033 0.00033 -0.84887 D31 -2.00236 0.00000 0.00000 0.00044 0.00044 -2.00192 D32 1.11645 -0.00000 0.00000 0.00026 0.00026 1.11671 D33 -0.99507 0.00000 0.00000 -0.00016 -0.00016 -0.99524 D34 2.04810 0.00000 0.00000 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0.00000 0.00000 -0.17077 D53 -1.07407 0.00000 0.00000 0.00003 0.00003 -1.07404 D54 1.01823 0.00000 0.00000 0.00004 0.00004 1.01827 D55 3.12533 0.00000 0.00000 0.00005 0.00005 3.12538 D56 -2.96279 0.00000 0.00000 0.00005 0.00005 -2.96274 D57 -0.87049 0.00000 0.00000 0.00006 0.00006 -0.87043 D58 1.23661 0.00000 0.00000 0.00007 0.00007 1.23668 D59 1.02442 -0.00000 0.00000 -0.00001 -0.00001 1.02441 D60 3.11671 -0.00000 0.00000 0.00001 0.00001 3.11672 D61 -1.05937 -0.00000 0.00000 0.00002 0.00002 -1.05935 D62 -2.95874 0.00000 0.00000 0.00046 0.00046 -2.95828 D63 0.20188 0.00000 0.00000 0.00056 0.00056 0.20244 D64 -1.08007 -0.00000 0.00000 0.00045 0.00045 -1.07963 D65 2.08054 0.00000 0.00000 0.00055 0.00055 2.08109 D66 1.24277 0.00000 0.00000 0.00047 0.00047 1.24325 D67 -1.87980 0.00000 0.00000 0.00058 0.00058 -1.87922 D68 -2.95084 -0.00000 0.00000 0.00001 0.00001 -2.95083 D69 -0.83701 -0.00000 0.00000 0.00000 0.00000 -0.83701 D70 1.26292 -0.00000 0.00000 -0.00001 -0.00001 1.26292 D71 -1.10036 0.00000 0.00000 0.00005 0.00005 -1.10031 D72 1.01346 0.00000 0.00000 0.00005 0.00005 1.01351 D73 3.11340 0.00000 0.00000 0.00004 0.00004 3.11344 D74 1.10089 0.00000 0.00000 0.00002 0.00002 1.10092 D75 -3.06847 0.00000 0.00000 0.00002 0.00002 -3.06845 D76 -0.96853 -0.00000 0.00000 0.00001 0.00001 -0.96852 D77 -3.12526 0.00000 0.00000 0.00010 0.00010 -3.12517 D78 0.02336 0.00000 0.00000 0.00008 0.00008 0.02344 D79 -0.00221 0.00000 0.00000 -0.00001 -0.00001 -0.00222 D80 -3.13678 -0.00000 0.00000 -0.00003 -0.00003 -3.13680 D81 3.12530 -0.00000 0.00000 -0.00009 -0.00009 3.12521 D82 -0.02128 -0.00000 0.00000 -0.00011 -0.00011 -0.02139 D83 0.00251 0.00000 0.00000 0.00002 0.00002 0.00253 D84 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D85 0.00084 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D86 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D87 3.13546 0.00000 0.00000 0.00001 0.00001 3.13547 D88 -0.00257 0.00000 0.00000 0.00002 0.00002 -0.00255 D89 0.00023 0.00000 0.00000 0.00001 0.00001 0.00025 D90 -3.13909 0.00000 0.00000 0.00001 0.00001 -3.13907 D91 3.13828 0.00000 0.00000 0.00001 0.00001 3.13828 D92 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00104 D93 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D94 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D95 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D96 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D97 -0.00150 -0.00000 0.00000 -0.00001 -0.00001 -0.00151 D98 -3.13807 0.00000 0.00000 0.00001 0.00001 -3.13806 D99 3.13939 -0.00000 0.00000 -0.00002 -0.00002 3.13937 D100 0.00282 0.00000 0.00000 0.00001 0.00001 0.00283 D101 -3.10631 -0.00000 0.00000 -0.00001 -0.00001 -3.10632 D102 0.04826 0.00000 0.00000 -0.00000 -0.00000 0.04826 D103 0.01026 -0.00000 0.00000 -0.00001 -0.00001 0.01026 D104 -3.11835 0.00000 0.00000 0.00000 0.00000 -3.11834 D105 3.11530 0.00000 0.00000 0.00002 0.00002 3.11531 D106 -0.04559 0.00000 0.00000 0.00002 0.00002 -0.04557 D107 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D108 3.12304 0.00000 0.00000 0.00002 0.00002 3.12305 D109 -0.01119 0.00000 0.00000 -0.00000 -0.00000 -0.01119 D110 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D111 3.11750 -0.00000 0.00000 -0.00001 -0.00001 3.11749 D112 -0.01527 -0.00000 0.00000 -0.00002 -0.00002 -0.01529 D113 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D114 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D115 3.13369 0.00000 0.00000 0.00001 0.00001 3.13369 D116 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D117 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D118 -3.12957 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D119 -3.13760 0.00000 0.00000 0.00000 0.00000 -3.13760 D120 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D121 -0.01090 -0.00000 0.00000 -0.00001 -0.00001 -0.01090 D122 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D123 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D124 0.00604 -0.00000 0.00000 -0.00001 -0.00001 0.00603 D125 3.12142 -0.00000 0.00000 -0.00016 -0.00016 3.12127 D126 -0.02319 -0.00000 0.00000 -0.00017 -0.00017 -0.02335 D127 0.00248 0.00000 0.00000 0.00002 0.00002 0.00250 D128 3.14106 -0.00000 0.00000 0.00001 0.00001 3.14106 D129 -3.12353 0.00000 0.00000 0.00015 0.00015 -3.12339 D130 0.01708 0.00000 0.00000 0.00016 0.00016 0.01723 D131 -0.00299 -0.00000 0.00000 -0.00002 -0.00002 -0.00301 D132 3.13762 0.00000 0.00000 -0.00001 -0.00001 3.13761 D133 -0.00032 -0.00000 0.00000 -0.00001 -0.00001 -0.00033 D134 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D135 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D136 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D137 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00143 D138 3.13930 0.00000 0.00000 0.00002 0.00002 3.13932 D139 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D140 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00134 D141 0.00095 -0.00000 0.00000 -0.00001 -0.00001 0.00094 D142 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D143 -3.13979 -0.00000 0.00000 -0.00003 -0.00003 -3.13981 D144 0.00097 -0.00000 0.00000 -0.00003 -0.00003 0.00095 D145 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D146 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13930 D147 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13943 D148 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D149 3.05808 0.00000 0.00000 0.00008 0.00008 3.05816 D150 -0.08093 0.00000 0.00000 0.00008 0.00008 -0.08085 D151 0.01247 0.00000 0.00000 0.00002 0.00002 0.01249 D152 -3.12653 0.00000 0.00000 0.00002 0.00002 -3.12651 D153 -3.09195 -0.00000 0.00000 -0.00008 -0.00008 -3.09203 D154 0.04322 -0.00000 0.00000 -0.00006 -0.00006 0.04316 D155 -0.04569 -0.00000 0.00000 -0.00001 -0.00001 -0.04570 D156 3.08948 -0.00000 0.00000 0.00001 0.00001 3.08949 D157 0.02308 -0.00000 0.00000 -0.00001 -0.00001 0.02306 D158 -3.12583 -0.00000 0.00000 -0.00000 -0.00000 -3.12584 D159 -3.12108 -0.00000 0.00000 -0.00002 -0.00002 -3.12109 D160 0.01320 -0.00000 0.00000 -0.00001 -0.00001 0.01319 D161 -0.02588 -0.00000 0.00000 0.00000 0.00000 -0.02588 D162 3.12600 0.00000 0.00000 0.00001 0.00001 3.12601 D163 3.12307 -0.00000 0.00000 -0.00001 -0.00001 3.12307 D164 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D165 -0.00697 0.00000 0.00000 0.00000 0.00000 -0.00697 D166 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D167 3.12434 -0.00000 0.00000 -0.00000 -0.00000 3.12434 D168 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D169 0.04349 0.00000 0.00000 0.00000 0.00000 0.04349 D170 -3.09181 -0.00000 0.00000 -0.00002 -0.00002 -3.09183 D171 -3.11390 0.00000 0.00000 0.00000 0.00000 -3.11390 D172 0.03399 -0.00000 0.00000 -0.00001 -0.00001 0.03397 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002834 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-5.599243D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9977 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8554 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9277 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8748 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4577 -DE/DX = 0.0 ! ! R7 R(3,4) 1.54 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,14) 1.5246 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0913 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3943 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3886 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0835 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3932 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0834 -DE/DX = 0.0 ! ! R24 R(17,18) 1.385 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0813 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3883 -DE/DX = 0.0 ! ! R27 R(18,21) 1.9274 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0796 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3982 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3954 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3906 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0837 -DE/DX = 0.0 ! ! R33 R(27,28) 1.392 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0837 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3906 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0834 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3932 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0837 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0816 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3984 -DE/DX = 0.0 ! ! R41 R(36,41) 1.4005 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3955 -DE/DX = 0.0 ! ! R43 R(37,46) 1.0797 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3893 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3929 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3901 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0839 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3974 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4009 -DE/DX = 0.0 ! ! R53 R(48,49) 1.393 -DE/DX = 0.0 ! ! R54 R(48,57) 1.0812 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3896 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0836 -DE/DX = 0.0 ! ! R57 R(50,51) 1.3925 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0835 -DE/DX = 0.0 ! ! R59 R(51,52) 1.3897 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0836 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.476 -DE/DX = 0.0 ! ! A2 A(2,1,25) 117.1806 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.8065 -DE/DX = 0.0 ! ! A4 A(2,1,47) 130.3217 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.6276 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.8732 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.4035 -DE/DX = 0.0 ! ! A8 A(25,1,36) 93.8234 -DE/DX = 0.0 ! ! A9 A(25,1,47) 112.1986 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.2152 -DE/DX = 0.0 ! ! A11 A(1,2,3) 101.792 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0312 -DE/DX = 0.0 ! ! A13 A(2,3,10) 108.4169 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.9955 -DE/DX = 0.0 ! ! A15 A(4,3,10) 116.7801 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.8182 -DE/DX = 0.0 ! ! A17 A(10,3,14) 109.8641 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.6119 -DE/DX = 0.0 ! ! A19 A(1,4,5) 123.0271 -DE/DX = 0.0 ! ! A20 A(1,4,9) 108.0898 -DE/DX = 0.0 ! ! A21 A(3,4,5) 118.7387 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.4851 -DE/DX = 0.0 ! ! A23 A(5,4,9) 108.873 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.1184 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.9686 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.9011 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.6504 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.7515 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.1555 -DE/DX = 0.0 ! ! A30 A(3,10,11) 109.6549 -DE/DX = 0.0 ! ! A31 A(3,10,12) 111.0127 -DE/DX = 0.0 ! ! A32 A(3,10,13) 111.0462 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.5034 -DE/DX = 0.0 ! ! A34 A(11,10,13) 108.0922 -DE/DX = 0.0 ! ! A35 A(12,10,13) 108.4454 -DE/DX = 0.0 ! ! A36 A(3,14,15) 119.9132 -DE/DX = 0.0 ! ! A37 A(3,14,19) 121.3024 -DE/DX = 0.0 ! ! A38 A(15,14,19) 118.7756 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.7675 -DE/DX = 0.0 ! ! A40 A(14,15,24) 119.9888 -DE/DX = 0.0 ! ! A41 A(16,15,24) 119.2426 -DE/DX = 0.0 ! ! A42 A(15,16,17) 120.6446 -DE/DX = 0.0 ! ! A43 A(15,16,23) 119.9945 -DE/DX = 0.0 ! ! A44 A(17,16,23) 119.3606 -DE/DX = 0.0 ! ! A45 A(16,17,18) 118.0764 -DE/DX = 0.0 ! ! A46 A(16,17,22) 120.8639 -DE/DX = 0.0 ! ! A47 A(18,17,22) 121.0596 -DE/DX = 0.0 ! ! A48 A(17,18,19) 122.1421 -DE/DX = 0.0 ! ! A49 A(17,18,21) 119.0656 -DE/DX = 0.0 ! ! A50 A(19,18,21) 118.7923 -DE/DX = 0.0 ! ! A51 A(14,19,18) 119.5937 -DE/DX = 0.0 ! ! A52 A(14,19,20) 119.7996 -DE/DX = 0.0 ! ! A53 A(18,19,20) 120.6061 -DE/DX = 0.0 ! ! A54 A(1,25,26) 116.8985 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.3984 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6862 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.7768 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.9338 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.2853 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1521 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.6649 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.1811 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4664 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.264 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2687 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3738 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.1236 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.5025 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5393 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.6719 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.7798 -DE/DX = 0.0 ! ! A72 A(1,36,37) 124.784 -DE/DX = 0.0 ! ! A73 A(1,36,41) 117.9186 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.2851 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.3312 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.7754 -DE/DX = 0.0 ! ! A77 A(38,37,46) 118.8932 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.3912 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.51 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.0988 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1494 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4686 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.382 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.0883 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1458 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7659 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.7547 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.8981 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.3472 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.2132 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.548 -DE/DX = 0.0 ! ! A92 A(48,47,52) 118.0076 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.9945 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0818 -DE/DX = 0.0 ! ! A95 A(49,48,57) 118.9235 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.2655 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.5417 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1914 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4237 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3397 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.234 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1403 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1919 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.6615 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1043 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.4543 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.4405 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -2.1488 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 88.5515 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -178.2758 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -84.6081 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.9945 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 124.4064 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -107.4068 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -114.1812 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 8.2307 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 136.4175 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 14.5241 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 136.936 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -94.8772 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 132.7004 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -104.8877 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 23.2991 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 18.8366 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -159.64 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 95.2577 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -83.2188 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -70.659 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 110.8645 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -166.7919 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 14.7315 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 15.5755 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -165.7398 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 3.5011 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -177.8142 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 132.6785 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -48.6368 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -114.7017 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 63.983 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -57.0228 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 117.3421 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -130.361 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 44.0039 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 129.5481 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -56.0869 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 33.6771 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -151.958 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) 2.7065 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -118.5961 -DE/DX = 0.0 ! ! D43 D(1,2,3,14) 121.2534 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) -2.2486 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -128.4219 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 105.7504 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 112.5113 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -13.662 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -139.4897 -DE/DX = 0.0 ! ! D50 D(14,3,4,1) -117.7834 -DE/DX = 0.0 ! ! D51 D(14,3,4,5) 116.0434 -DE/DX = 0.0 ! ! D52 D(14,3,4,9) -9.7844 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -61.5379 -DE/DX = 0.0 ! ! D54 D(2,3,10,12) 58.3427 -DE/DX = 0.0 ! ! D55 D(2,3,10,13) 179.0712 -DE/DX = 0.0 ! ! D56 D(4,3,10,11) -169.7525 -DE/DX = 0.0 ! ! D57 D(4,3,10,12) -49.8719 -DE/DX = 0.0 ! ! D58 D(4,3,10,13) 70.8567 -DE/DX = 0.0 ! ! D59 D(14,3,10,11) 58.6945 -DE/DX = 0.0 ! ! D60 D(14,3,10,12) 178.5751 -DE/DX = 0.0 ! ! D61 D(14,3,10,13) -60.6964 -DE/DX = 0.0 ! ! D62 D(2,3,14,15) -169.497 -DE/DX = 0.0 ! ! D63 D(2,3,14,19) 11.5989 -DE/DX = 0.0 ! ! D64 D(4,3,14,15) -61.858 -DE/DX = 0.0 ! ! D65 D(4,3,14,19) 119.2379 -DE/DX = 0.0 ! ! D66 D(10,3,14,15) 71.2327 -DE/DX = 0.0 ! ! D67 D(10,3,14,19) -107.6713 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -169.0701 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -47.9572 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 72.3598 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -63.0431 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 58.0697 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 178.3867 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 63.0779 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) -175.8092 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -55.4922 -DE/DX = 0.0 ! ! D77 D(3,14,15,16) -179.059 -DE/DX = 0.0 ! ! D78 D(3,14,15,24) 1.3428 -DE/DX = 0.0 ! ! D79 D(19,14,15,16) -0.1273 -DE/DX = 0.0 ! ! D80 D(19,14,15,24) -179.7256 -DE/DX = 0.0 ! ! D81 D(3,14,19,18) 179.0613 -DE/DX = 0.0 ! ! D82 D(3,14,19,20) -1.2257 -DE/DX = 0.0 ! ! D83 D(15,14,19,18) 0.1451 -DE/DX = 0.0 ! ! D84 D(15,14,19,20) 179.8581 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) 0.0477 -DE/DX = 0.0 ! ! D86 D(14,15,16,23) -179.7474 -DE/DX = 0.0 ! ! D87 D(24,15,16,17) 179.649 -DE/DX = 0.0 ! ! D88 D(24,15,16,23) -0.1461 -DE/DX = 0.0 ! ! D89 D(15,16,17,18) 0.014 -DE/DX = 0.0 ! ! D90 D(15,16,17,22) -179.8557 -DE/DX = 0.0 ! ! D91 D(23,16,17,18) 179.8104 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) -0.0594 -DE/DX = 0.0 ! ! D93 D(16,17,18,19) 0.0057 -DE/DX = 0.0 ! ! D94 D(16,17,18,21) -179.9537 -DE/DX = 0.0 ! ! D95 D(22,17,18,19) 179.8753 -DE/DX = 0.0 ! ! D96 D(22,17,18,21) -0.0842 -DE/DX = 0.0 ! ! D97 D(17,18,19,14) -0.0867 -DE/DX = 0.0 ! ! D98 D(17,18,19,20) -179.7974 -DE/DX = 0.0 ! ! D99 D(21,18,19,14) 179.8728 -DE/DX = 0.0 ! ! D100 D(21,18,19,20) 0.1621 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -177.9793 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.765 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.5878 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.6679 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.4944 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.6111 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) 0.0431 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.9376 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.6414 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.8636 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.619 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.876 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0551 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6006 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.5474 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.1082 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5732 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.3116 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7712 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3441 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.6248 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.5399 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.2607 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.3456 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 178.8354 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -1.338 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.1431 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) 179.9697 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -178.9568 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 0.9875 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.1723 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.772 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.0188 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.9284 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.8469 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) 0.1003 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0822 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.8699 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) 179.971 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.077 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.054 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) -179.9935 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.8981 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0544 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0764 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) -179.8687 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.8763 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1786 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 175.2194 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.6321 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.7156 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.1358 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -177.1604 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 2.4728 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.6185 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.0147 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3215 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.0972 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.8254 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.756 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.4829 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1071 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 178.9385 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.4715 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.3992 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.4894 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0115 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0788 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.4917 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.1487 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4133 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.9464 -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 0.193334D+01 0.491406D+01 0.163915D+02 x 0.129880D+01 0.330122D+01 0.110117D+02 y -0.681671D+00 -0.173263D+01 -0.577945D+01 z -0.125947D+01 -0.320124D+01 -0.106782D+02 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 0.493382D+03 0.731117D+02 0.813478D+02 aniso 0.985274D+02 0.146003D+02 0.162450D+02 xx 0.500012D+03 0.740942D+02 0.824409D+02 yx -0.203629D+02 -0.301746D+01 -0.335738D+01 yy 0.503534D+03 0.746160D+02 0.830215D+02 zx -0.276239D+02 -0.409344D+01 -0.455456D+01 zy 0.429401D+02 0.636307D+01 0.707987D+01 zz 0.476601D+03 0.706250D+02 0.785809D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.00715027 0.01080993 0.01402790 8 2.14554831 1.15543839 -2.07153873 6 4.49076011 0.95504433 -0.64050347 6 3.35599696 -0.29498773 1.72999640 6 3.91026547 0.86312918 4.30404834 1 5.93443339 0.79235078 4.73365740 1 3.30959963 2.82853412 4.44751359 1 2.94723223 -0.17876093 5.80298415 1 3.87425362 -2.28822321 1.77056769 6 5.59114694 3.60908313 -0.31371947 1 6.01491324 4.41725520 -2.16402489 1 4.25814499 4.84747145 0.65054912 1 7.33990642 3.55652707 0.77790707 6 6.36644008 -0.71557561 -2.05182862 6 8.58157353 -1.51336699 -0.85312031 6 10.33034856 -3.00524976 -2.11895107 6 9.91401504 -3.73725738 -4.61342144 6 7.71445354 -2.93374809 -5.78217393 6 5.94379880 -1.44123761 -4.54926679 1 4.24161027 -0.84639051 -5.50370996 35 7.08275487 -3.91719117 -9.23184673 1 11.26917736 -4.90247148 -5.60406918 1 12.03539639 -3.61653035 -1.16469487 1 8.94360799 -0.97815146 1.08972761 6 -1.44690883 2.30036462 2.23604338 6 -1.29964059 4.85680156 1.58445225 6 -2.26862226 6.70854427 3.17762357 6 -3.42537543 6.03110468 5.44097472 6 -3.60069344 3.49168983 6.09366236 6 -2.60795968 1.63836689 4.50914395 1 -2.78397746 -0.32276836 5.05768698 1 -4.51587929 2.94035621 7.84084792 1 -4.19232486 7.47015773 6.67896863 1 -2.13240055 8.68007688 2.64080470 1 -0.44258075 5.41114221 -0.19097659 6 -2.54081513 0.50182545 -2.54254807 6 -2.04565088 0.90429982 -5.10694986 6 -4.00126547 1.19967699 -6.85127552 6 -6.50539548 1.09835587 -6.06899093 6 -7.03794902 0.69505883 -3.52289364 6 -5.07857246 0.40163578 -1.79804488 1 -5.55371813 0.08640176 0.16920034 1 -8.98103669 0.61031510 -2.87905005 1 -8.02603823 1.33145372 -7.42103597 1 -3.55353304 1.51129036 -8.82634085 1 -0.11621753 0.99586469 -5.76416377 6 -0.95944525 -3.32641766 0.70762408 6 -1.89124472 -4.90442978 -1.19380589 6 -2.43111933 -7.43523700 -0.71151174 6 -2.09755638 -8.42370190 1.69825023 6 -1.16353819 -6.87758476 3.61187793 6 -0.55731094 -4.37306359 3.10574577 1 0.24689993 -3.24368526 4.60733524 1 -0.87949895 -7.62819563 5.49583599 1 -2.54265388 -10.38496886 2.08237764 1 -3.12568496 -8.62581376 -2.22587787 1 -2.20007569 -4.16924506 -3.07496264 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193334D+01 0.491406D+01 0.163915D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193334D+01 0.491406D+01 0.163915D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.493382D+03 0.731117D+02 0.813478D+02 aniso 0.985274D+02 0.146003D+02 0.162450D+02 xx 0.466577D+03 0.691396D+02 0.769282D+02 yx -0.208294D+02 -0.308659D+01 -0.343430D+01 yy 0.469505D+03 0.695734D+02 0.774109D+02 zx -0.249026D+00 -0.369019D-01 -0.410589D-01 zy 0.295504D+02 0.437892D+01 0.487220D+01 zz 0.544066D+03 0.806222D+02 0.897043D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO \24-Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C28H26BrOP E isomer oxaphosphetane conf 2 THF\\0, 1\P,0.0069161421,-0.0073643916,-0.0002770215\O,0.0009840659,-0.0160490 904,1.692437854\C,1.4268083148,-0.0069925609,1.9954399611\C,1.92799635 73,0.0762823487,0.5416216053\C,2.9683133062,-0.9286335409,0.0673913033 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NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 2 days 20 hours 43 minutes 40.1 seconds. Elapsed time: 0 days 4 hours 18 minutes 58.7 seconds. File lengths (MBytes): RWF= 5190 Int= 0 D2E= 0 Chk= 101 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 19:21:15 2026.