Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/408792/Gau-78247.inp" -scrdir="/scratch/webmo-1704971/408792/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 78250. 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 23-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C28H26BrOP Z isomer oxaphosphetane conf 2 ----------------------------------------- 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 C 10 B10 3 A9 2 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 2 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 11 D15 0 Br 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 3 B20 2 A19 1 D18 0 H 21 B21 3 A20 2 D19 0 H 21 B22 3 A21 2 D20 0 H 21 B23 3 A22 2 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 1.68916 B2 1.45681 B3 1.54258 B4 1.52163 B5 1.09434 B6 1.09028 B7 1.0926 B8 1.09054 B9 1.52255 B10 1.39893 B11 1.38495 B12 1.3875 B13 1.38937 B14 1.39399 B15 1.08076 B16 1.08372 B17 1.08136 B18 1.92228 B19 1.08138 B20 1.53338 B21 1.0917 B22 1.09143 B23 1.09182 B24 1.85545 B25 1.39714 B26 1.38989 B27 1.39115 B28 1.38977 B29 1.39528 B30 1.08193 B31 1.08387 B32 1.08346 B33 1.08368 B34 1.08301 B35 1.92468 B36 1.39932 B37 1.39422 B38 1.38898 B39 1.3915 B40 1.39963 B41 1.08327 B42 1.08411 B43 1.08383 B44 1.08432 B45 1.08001 B46 1.87584 B47 1.39714 B48 1.39267 B49 1.3886 B50 1.39202 B51 1.40128 B52 1.08195 B53 1.0838 B54 1.08359 B55 1.08368 B56 1.08098 A1 102.1003 A2 97.07111 A3 119.52662 A4 111.64901 A5 112.71248 A6 110.63149 A7 109.55704 A8 109.86455 A9 119.69714 A10 120.03192 A11 121.74299 A12 118.15774 A13 121.72091 A14 119.17076 A15 119.35171 A16 120.73799 A17 119.03258 A18 120.56884 A19 107.65044 A20 110.47765 A21 111.11514 A22 109.9477 A23 118.87592 A24 117.13966 A25 120.78301 A26 120.19065 A27 119.44864 A28 124.19578 A29 120.52556 A30 120.11651 A31 120.2763 A32 119.64579 A33 119.90947 A34 87.42831 A35 123.95696 A36 121.25991 A37 120.41839 A38 119.16375 A39 118.65534 A40 119.97224 A41 120.15296 A42 120.45635 A43 119.49924 A44 119.62429 A45 129.82271 A46 121.6102 A47 120.97892 A48 120.32115 A49 119.41871 A50 120.29645 A51 120.25981 A52 120.17575 A53 120.35066 A54 119.50404 A55 120.0103 D1 -3.8604 D2 -120.3455 D3 -69.68678 D4 51.39981 D5 171.35702 D6 112.91072 D7 -126.73566 D8 -0.2759 D9 178.4547 D10 -0.39895 D11 -0.17243 D12 177.30196 D13 0.86931 D14 -179.39566 D15 -179.88553 D16 179.66101 D17 -1.60012 D18 113.29333 D19 61.90897 D20 -177.89209 D21 -58.02757 D22 92.8822 D23 16.35078 D24 -178.26772 D25 -0.56478 D26 0.02887 D27 -162.39478 D28 -2.46921 D29 -179.33765 D30 -179.68828 D31 179.79564 D32 2.18951 D33 -173.52389 D34 19.98275 D35 177.76228 D36 -0.06826 D37 -0.12094 D38 -162.54574 D39 2.15234 D40 179.98664 D41 179.81189 D42 179.84197 D43 -2.33623 D44 -79.70282 D45 -60.05686 D46 176.06785 D47 1.36415 D48 -1.33365 D49 115.457 D50 1.75435 D51 -179.61676 D52 179.13384 D53 -179.16961 D54 -4.02213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6892 estimate D2E/DX2 ! ! R2 R(1,4) 2.0073 estimate D2E/DX2 ! ! R3 R(1,25) 1.8554 estimate D2E/DX2 ! ! R4 R(1,36) 1.9247 estimate D2E/DX2 ! ! R5 R(1,47) 1.8758 estimate D2E/DX2 ! ! R6 R(2,3) 1.4568 estimate D2E/DX2 ! ! R7 R(3,4) 1.5426 estimate D2E/DX2 ! ! R8 R(3,10) 1.5225 estimate D2E/DX2 ! ! R9 R(3,21) 1.5334 estimate D2E/DX2 ! ! R10 R(4,5) 1.5216 estimate D2E/DX2 ! ! R11 R(4,9) 1.0905 estimate D2E/DX2 ! ! R12 R(5,6) 1.0943 estimate D2E/DX2 ! ! R13 R(5,7) 1.0903 estimate D2E/DX2 ! ! R14 R(5,8) 1.0926 estimate D2E/DX2 ! ! R15 R(10,11) 1.3989 estimate D2E/DX2 ! ! R16 R(10,15) 1.394 estimate D2E/DX2 ! ! R17 R(11,12) 1.3849 estimate D2E/DX2 ! ! R18 R(11,20) 1.0814 estimate D2E/DX2 ! ! R19 R(12,13) 1.3875 estimate D2E/DX2 ! ! R20 R(12,19) 1.9223 estimate D2E/DX2 ! ! R21 R(13,14) 1.3894 estimate D2E/DX2 ! ! R22 R(13,18) 1.0814 estimate D2E/DX2 ! ! R23 R(14,15) 1.3916 estimate D2E/DX2 ! ! R24 R(14,17) 1.0837 estimate D2E/DX2 ! ! R25 R(15,16) 1.0808 estimate D2E/DX2 ! ! R26 R(21,22) 1.0917 estimate D2E/DX2 ! ! R27 R(21,23) 1.0914 estimate D2E/DX2 ! ! R28 R(21,24) 1.0918 estimate D2E/DX2 ! ! R29 R(25,26) 1.3971 estimate D2E/DX2 ! ! R30 R(25,30) 1.3953 estimate D2E/DX2 ! ! R31 R(26,27) 1.3899 estimate D2E/DX2 ! ! R32 R(26,35) 1.083 estimate D2E/DX2 ! ! R33 R(27,28) 1.3912 estimate D2E/DX2 ! ! R34 R(27,34) 1.0837 estimate D2E/DX2 ! ! R35 R(28,29) 1.3898 estimate D2E/DX2 ! ! R36 R(28,33) 1.0835 estimate D2E/DX2 ! ! R37 R(29,30) 1.3927 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) 1.3993 estimate D2E/DX2 ! ! R41 R(36,41) 1.3996 estimate D2E/DX2 ! ! R42 R(37,38) 1.3942 estimate D2E/DX2 ! ! R43 R(37,46) 1.08 estimate D2E/DX2 ! ! R44 R(38,39) 1.389 estimate D2E/DX2 ! ! R45 R(38,45) 1.0843 estimate D2E/DX2 ! ! R46 R(39,40) 1.3915 estimate D2E/DX2 ! ! R47 R(39,44) 1.0838 estimate D2E/DX2 ! ! R48 R(40,41) 1.3899 estimate D2E/DX2 ! ! R49 R(40,43) 1.0841 estimate D2E/DX2 ! ! R50 R(41,42) 1.0833 estimate D2E/DX2 ! ! R51 R(47,48) 1.3971 estimate D2E/DX2 ! ! R52 R(47,52) 1.4013 estimate D2E/DX2 ! ! R53 R(48,49) 1.3927 estimate D2E/DX2 ! ! R54 R(48,57) 1.081 estimate D2E/DX2 ! ! R55 R(49,50) 1.3886 estimate D2E/DX2 ! ! R56 R(49,56) 1.0837 estimate D2E/DX2 ! ! R57 R(50,51) 1.392 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) 1.082 estimate D2E/DX2 ! ! A1 A(2,1,4) 74.3669 estimate D2E/DX2 ! ! A2 A(2,1,25) 118.8759 estimate D2E/DX2 ! ! A3 A(2,1,36) 87.4283 estimate D2E/DX2 ! ! A4 A(2,1,47) 129.8227 estimate D2E/DX2 ! ! A5 A(4,1,25) 97.3292 estimate D2E/DX2 ! ! A6 A(4,1,36) 161.4837 estimate D2E/DX2 ! ! A7 A(4,1,47) 94.5514 estimate D2E/DX2 ! ! A8 A(25,1,36) 94.3876 estimate D2E/DX2 ! ! A9 A(25,1,47) 110.9559 estimate D2E/DX2 ! ! A10 A(36,1,47) 94.5808 estimate D2E/DX2 ! ! A11 A(1,2,3) 102.1003 estimate D2E/DX2 ! ! A12 A(2,3,4) 97.0711 estimate D2E/DX2 ! ! A13 A(2,3,10) 109.8645 estimate D2E/DX2 ! ! A14 A(2,3,21) 107.6504 estimate D2E/DX2 ! ! A15 A(4,3,10) 117.6974 estimate D2E/DX2 ! ! A16 A(4,3,21) 113.2199 estimate D2E/DX2 ! ! A17 A(10,3,21) 110.1628 estimate D2E/DX2 ! ! A18 A(1,4,3) 86.2825 estimate D2E/DX2 ! ! A19 A(1,4,5) 120.7671 estimate D2E/DX2 ! ! A20 A(1,4,9) 109.8234 estimate D2E/DX2 ! ! A21 A(3,4,5) 119.5266 estimate D2E/DX2 ! ! A22 A(3,4,9) 109.557 estimate D2E/DX2 ! ! A23 A(5,4,9) 108.9983 estimate D2E/DX2 ! ! A24 A(4,5,6) 111.649 estimate D2E/DX2 ! ! A25 A(4,5,7) 112.7125 estimate D2E/DX2 ! ! A26 A(4,5,8) 110.6315 estimate D2E/DX2 ! ! A27 A(6,5,7) 107.4728 estimate D2E/DX2 ! ! A28 A(6,5,8) 106.9262 estimate D2E/DX2 ! ! A29 A(7,5,8) 107.16 estimate D2E/DX2 ! ! A30 A(3,10,11) 119.6971 estimate D2E/DX2 ! ! A31 A(3,10,15) 121.7209 estimate D2E/DX2 ! ! A32 A(11,10,15) 118.5389 estimate D2E/DX2 ! ! A33 A(10,11,12) 120.0319 estimate D2E/DX2 ! ! A34 A(10,11,20) 120.5688 estimate D2E/DX2 ! ! A35 A(12,11,20) 119.3992 estimate D2E/DX2 ! ! A36 A(11,12,13) 121.743 estimate D2E/DX2 ! ! A37 A(11,12,19) 119.0326 estimate D2E/DX2 ! ! A38 A(13,12,19) 119.2244 estimate D2E/DX2 ! ! A39 A(12,13,14) 118.1577 estimate D2E/DX2 ! ! A40 A(12,13,18) 120.738 estimate D2E/DX2 ! ! A41 A(14,13,18) 121.1036 estimate D2E/DX2 ! ! A42 A(13,14,15) 120.8652 estimate D2E/DX2 ! ! A43 A(13,14,17) 119.3517 estimate D2E/DX2 ! ! A44 A(15,14,17) 119.7825 estimate D2E/DX2 ! ! A45 A(10,15,14) 120.6585 estimate D2E/DX2 ! ! A46 A(10,15,16) 119.1708 estimate D2E/DX2 ! ! A47 A(14,15,16) 120.1649 estimate D2E/DX2 ! ! A48 A(3,21,22) 110.4776 estimate D2E/DX2 ! ! A49 A(3,21,23) 111.1151 estimate D2E/DX2 ! ! A50 A(3,21,24) 109.9477 estimate D2E/DX2 ! ! A51 A(22,21,23) 108.2734 estimate D2E/DX2 ! ! A52 A(22,21,24) 108.6692 estimate D2E/DX2 ! ! A53 A(23,21,24) 108.2852 estimate D2E/DX2 ! ! A54 A(1,25,26) 117.1397 estimate D2E/DX2 ! ! A55 A(1,25,30) 124.1958 estimate D2E/DX2 ! ! A56 A(26,25,30) 118.653 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.783 estimate D2E/DX2 ! ! A58 A(25,26,35) 119.9095 estimate D2E/DX2 ! ! A59 A(27,26,35) 119.306 estimate D2E/DX2 ! ! A60 A(26,27,28) 120.1907 estimate D2E/DX2 ! ! A61 A(26,27,34) 119.6458 estimate D2E/DX2 ! ! A62 A(28,27,34) 120.1626 estimate D2E/DX2 ! ! A63 A(27,28,29) 119.4486 estimate D2E/DX2 ! ! A64 A(27,28,33) 120.2763 estimate D2E/DX2 ! ! A65 A(29,28,33) 120.2745 estimate D2E/DX2 ! ! A66 A(28,29,30) 120.3623 estimate D2E/DX2 ! ! A67 A(28,29,32) 120.1165 estimate D2E/DX2 ! ! A68 A(30,29,32) 119.521 estimate D2E/DX2 ! ! A69 A(25,30,29) 120.558 estimate D2E/DX2 ! ! A70 A(25,30,31) 120.5256 estimate D2E/DX2 ! ! A71 A(29,30,31) 118.9059 estimate D2E/DX2 ! ! A72 A(1,36,37) 123.957 estimate D2E/DX2 ! ! A73 A(1,36,41) 118.6553 estimate D2E/DX2 ! ! A74 A(37,36,41) 117.342 estimate D2E/DX2 ! ! A75 A(36,37,38) 121.2599 estimate D2E/DX2 ! ! A76 A(36,37,46) 119.6243 estimate D2E/DX2 ! ! A77 A(38,37,46) 119.1157 estimate D2E/DX2 ! ! A78 A(37,38,39) 120.4184 estimate D2E/DX2 ! ! A79 A(37,38,45) 119.4992 estimate D2E/DX2 ! ! A80 A(39,38,45) 120.0823 estimate D2E/DX2 ! ! A81 A(38,39,40) 119.1637 estimate D2E/DX2 ! ! A82 A(38,39,44) 120.4564 estimate D2E/DX2 ! ! A83 A(40,39,44) 120.3799 estimate D2E/DX2 ! ! A84 A(39,40,41) 120.1335 estimate D2E/DX2 ! ! A85 A(39,40,43) 120.153 estimate D2E/DX2 ! ! A86 A(41,40,43) 119.7134 estimate D2E/DX2 ! ! A87 A(36,41,40) 121.6818 estimate D2E/DX2 ! ! A88 A(36,41,42) 119.9722 estimate D2E/DX2 ! ! A89 A(40,41,42) 118.3459 estimate D2E/DX2 ! ! A90 A(1,47,48) 121.6102 estimate D2E/DX2 ! ! A91 A(1,47,52) 120.2964 estimate D2E/DX2 ! ! A92 A(48,47,52) 117.9471 estimate D2E/DX2 ! ! A93 A(47,48,49) 120.9789 estimate D2E/DX2 ! ! A94 A(47,48,57) 120.0103 estimate D2E/DX2 ! ! A95 A(49,48,57) 119.0107 estimate D2E/DX2 ! ! A96 A(48,49,50) 120.3212 estimate D2E/DX2 ! ! A97 A(48,49,56) 119.504 estimate D2E/DX2 ! ! A98 A(50,49,56) 120.1726 estimate D2E/DX2 ! ! A99 A(49,50,51) 119.4187 estimate D2E/DX2 ! ! A100 A(49,50,55) 120.3507 estimate D2E/DX2 ! ! A101 A(51,50,55) 120.229 estimate D2E/DX2 ! ! A102 A(50,51,52) 120.1173 estimate D2E/DX2 ! ! A103 A(50,51,54) 120.1758 estimate D2E/DX2 ! ! A104 A(52,51,54) 119.7009 estimate D2E/DX2 ! ! A105 A(47,52,51) 121.1618 estimate D2E/DX2 ! ! A106 A(47,52,53) 120.2598 estimate D2E/DX2 ! ! A107 A(51,52,53) 118.578 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 3.0563 estimate D2E/DX2 ! ! D2 D(25,1,2,3) 92.8822 estimate D2E/DX2 ! ! D3 D(36,1,2,3) -173.5239 estimate D2E/DX2 ! ! D4 D(47,1,2,3) -79.7028 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -2.828 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 119.5892 estimate D2E/DX2 ! ! D7 D(2,1,4,9) -112.2887 estimate D2E/DX2 ! ! D8 D(25,1,4,3) -120.8366 estimate D2E/DX2 ! ! D9 D(25,1,4,5) 1.5806 estimate D2E/DX2 ! ! D10 D(25,1,4,9) 129.7027 estimate D2E/DX2 ! ! D11 D(36,1,4,3) 7.9873 estimate D2E/DX2 ! ! D12 D(36,1,4,5) 130.4045 estimate D2E/DX2 ! ! D13 D(36,1,4,9) -101.4734 estimate D2E/DX2 ! ! D14 D(47,1,4,3) 127.3259 estimate D2E/DX2 ! ! D15 D(47,1,4,5) -110.2568 estimate D2E/DX2 ! ! D16 D(47,1,4,9) 17.8653 estimate D2E/DX2 ! ! D17 D(2,1,25,26) 16.3508 estimate D2E/DX2 ! ! D18 D(2,1,25,30) -162.3948 estimate D2E/DX2 ! ! D19 D(4,1,25,26) 92.5032 estimate D2E/DX2 ! ! D20 D(4,1,25,30) -86.2423 estimate D2E/DX2 ! ! D21 D(36,1,25,26) -73.1292 estimate D2E/DX2 ! ! D22 D(36,1,25,30) 108.1253 estimate D2E/DX2 ! ! D23 D(47,1,25,26) -169.742 estimate D2E/DX2 ! ! D24 D(47,1,25,30) 11.5125 estimate D2E/DX2 ! ! D25 D(2,1,36,37) 19.9828 estimate D2E/DX2 ! ! D26 D(2,1,36,41) -162.5457 estimate D2E/DX2 ! ! D27 D(4,1,36,37) 9.5615 estimate D2E/DX2 ! ! D28 D(4,1,36,41) -172.967 estimate D2E/DX2 ! ! D29 D(25,1,36,37) 138.7581 estimate D2E/DX2 ! ! D30 D(25,1,36,41) -43.7704 estimate D2E/DX2 ! ! D31 D(47,1,36,37) -109.773 estimate D2E/DX2 ! ! D32 D(47,1,36,41) 67.6986 estimate D2E/DX2 ! ! D33 D(2,1,47,48) -60.0569 estimate D2E/DX2 ! ! D34 D(2,1,47,52) 115.457 estimate D2E/DX2 ! ! D35 D(4,1,47,48) -133.4623 estimate D2E/DX2 ! ! D36 D(4,1,47,52) 42.0516 estimate D2E/DX2 ! ! D37 D(25,1,47,48) 126.8937 estimate D2E/DX2 ! ! D38 D(25,1,47,52) -57.5924 estimate D2E/DX2 ! ! D39 D(36,1,47,48) 30.413 estimate D2E/DX2 ! ! D40 D(36,1,47,52) -154.0732 estimate D2E/DX2 ! ! D41 D(1,2,3,4) -3.8604 estimate D2E/DX2 ! ! D42 D(1,2,3,10) -126.7357 estimate D2E/DX2 ! ! D43 D(1,2,3,21) 113.2933 estimate D2E/DX2 ! ! D44 D(2,3,4,1) 3.1823 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -120.3455 estimate D2E/DX2 ! ! D46 D(2,3,4,9) 112.9107 estimate D2E/DX2 ! ! D47 D(10,3,4,1) 120.0436 estimate D2E/DX2 ! ! D48 D(10,3,4,5) -3.4843 estimate D2E/DX2 ! ! D49 D(10,3,4,9) -130.228 estimate D2E/DX2 ! ! D50 D(21,3,4,1) -109.5036 estimate D2E/DX2 ! ! D51 D(21,3,4,5) 126.9686 estimate D2E/DX2 ! ! D52 D(21,3,4,9) 0.2248 estimate D2E/DX2 ! ! D53 D(2,3,10,11) -0.2759 estimate D2E/DX2 ! ! D54 D(2,3,10,15) 177.302 estimate D2E/DX2 ! ! D55 D(4,3,10,11) -110.0 estimate D2E/DX2 ! ! D56 D(4,3,10,15) 67.5779 estimate D2E/DX2 ! ! D57 D(21,3,10,11) 118.1553 estimate D2E/DX2 ! ! D58 D(21,3,10,15) -64.2668 estimate D2E/DX2 ! ! D59 D(2,3,21,22) 61.909 estimate D2E/DX2 ! ! D60 D(2,3,21,23) -177.8921 estimate D2E/DX2 ! ! D61 D(2,3,21,24) -58.0276 estimate D2E/DX2 ! ! D62 D(4,3,21,22) 167.9947 estimate D2E/DX2 ! ! D63 D(4,3,21,23) -71.8063 estimate D2E/DX2 ! ! D64 D(4,3,21,24) 48.0582 estimate D2E/DX2 ! ! D65 D(10,3,21,22) -57.8729 estimate D2E/DX2 ! ! D66 D(10,3,21,23) 62.326 estimate D2E/DX2 ! ! D67 D(10,3,21,24) -177.8095 estimate D2E/DX2 ! ! D68 D(1,4,5,6) -174.1923 estimate D2E/DX2 ! ! D69 D(1,4,5,7) -53.1057 estimate D2E/DX2 ! ! D70 D(1,4,5,8) 66.8515 estimate D2E/DX2 ! ! D71 D(3,4,5,6) -69.6868 estimate D2E/DX2 ! ! D72 D(3,4,5,7) 51.3998 estimate D2E/DX2 ! ! D73 D(3,4,5,8) 171.357 estimate D2E/DX2 ! ! D74 D(9,4,5,6) 57.3175 estimate D2E/DX2 ! ! D75 D(9,4,5,7) 178.4041 estimate D2E/DX2 ! ! D76 D(9,4,5,8) -61.6387 estimate D2E/DX2 ! ! D77 D(3,10,11,12) 178.4547 estimate D2E/DX2 ! ! D78 D(3,10,11,20) -1.6001 estimate D2E/DX2 ! ! D79 D(15,10,11,12) 0.7999 estimate D2E/DX2 ! ! D80 D(15,10,11,20) -179.2549 estimate D2E/DX2 ! ! D81 D(3,10,15,14) -178.2518 estimate D2E/DX2 ! ! D82 D(3,10,15,16) 0.8693 estimate D2E/DX2 ! ! D83 D(11,10,15,14) -0.6468 estimate D2E/DX2 ! ! D84 D(11,10,15,16) 178.4743 estimate D2E/DX2 ! ! D85 D(10,11,12,13) -0.3989 estimate D2E/DX2 ! ! D86 D(10,11,12,19) 179.661 estimate D2E/DX2 ! ! D87 D(20,11,12,13) 179.6552 estimate D2E/DX2 ! ! D88 D(20,11,12,19) -0.2848 estimate D2E/DX2 ! ! D89 D(11,12,13,14) -0.1724 estimate D2E/DX2 ! ! D90 D(11,12,13,18) -179.8855 estimate D2E/DX2 ! ! D91 D(19,12,13,14) 179.7675 estimate D2E/DX2 ! ! D92 D(19,12,13,18) 0.0544 estimate D2E/DX2 ! ! D93 D(12,13,14,15) 0.3307 estimate D2E/DX2 ! ! D94 D(12,13,14,17) -179.3957 estimate D2E/DX2 ! ! D95 D(18,13,14,15) -179.9573 estimate D2E/DX2 ! ! D96 D(18,13,14,17) 0.3163 estimate D2E/DX2 ! ! D97 D(13,14,15,10) 0.0821 estimate D2E/DX2 ! ! D98 D(13,14,15,16) -179.0303 estimate D2E/DX2 ! ! D99 D(17,14,15,10) 179.8073 estimate D2E/DX2 ! ! D100 D(17,14,15,16) 0.6949 estimate D2E/DX2 ! ! D101 D(1,25,26,27) -178.2677 estimate D2E/DX2 ! ! D102 D(1,25,26,35) 2.1895 estimate D2E/DX2 ! ! D103 D(30,25,26,27) 0.5499 estimate D2E/DX2 ! ! D104 D(30,25,26,35) -178.9929 estimate D2E/DX2 ! ! D105 D(1,25,30,29) 178.7197 estimate D2E/DX2 ! ! D106 D(1,25,30,31) -2.4692 estimate D2E/DX2 ! ! D107 D(26,25,30,29) -0.0081 estimate D2E/DX2 ! ! D108 D(26,25,30,31) 178.8029 estimate D2E/DX2 ! ! D109 D(25,26,27,28) -0.5648 estimate D2E/DX2 ! ! D110 D(25,26,27,34) 179.7956 estimate D2E/DX2 ! ! D111 D(35,26,27,28) 178.9807 estimate D2E/DX2 ! ! D112 D(35,26,27,34) -0.6589 estimate D2E/DX2 ! ! D113 D(26,27,28,29) 0.0289 estimate D2E/DX2 ! ! D114 D(26,27,28,33) -179.6883 estimate D2E/DX2 ! ! D115 D(34,27,28,29) 179.6666 estimate D2E/DX2 ! ! D116 D(34,27,28,33) -0.0506 estimate D2E/DX2 ! ! D117 D(27,28,29,30) 0.5105 estimate D2E/DX2 ! ! D118 D(27,28,29,32) -179.3376 estimate D2E/DX2 ! ! D119 D(33,28,29,30) -179.7723 estimate D2E/DX2 ! ! D120 D(33,28,29,32) 0.3795 estimate D2E/DX2 ! ! D121 D(28,29,30,25) -0.5227 estimate D2E/DX2 ! ! D122 D(28,29,30,31) -179.3528 estimate D2E/DX2 ! ! D123 D(32,29,30,25) 179.3264 estimate D2E/DX2 ! ! D124 D(32,29,30,31) 0.4963 estimate D2E/DX2 ! ! D125 D(1,36,37,38) 177.7623 estimate D2E/DX2 ! ! D126 D(1,36,37,46) -2.3362 estimate D2E/DX2 ! ! D127 D(41,36,37,38) 0.2601 estimate D2E/DX2 ! ! D128 D(41,36,37,46) -179.8384 estimate D2E/DX2 ! ! D129 D(1,36,41,40) -177.9119 estimate D2E/DX2 ! ! D130 D(1,36,41,42) 2.1523 estimate D2E/DX2 ! ! D131 D(37,36,41,40) -0.2729 estimate D2E/DX2 ! ! D132 D(37,36,41,42) 179.7914 estimate D2E/DX2 ! ! D133 D(36,37,38,39) -0.0683 estimate D2E/DX2 ! ! D134 D(36,37,38,45) 179.842 estimate D2E/DX2 ! ! D135 D(46,37,38,39) -179.9702 estimate D2E/DX2 ! ! D136 D(46,37,38,45) -0.06 estimate D2E/DX2 ! ! D137 D(37,38,39,40) -0.1209 estimate D2E/DX2 ! ! D138 D(37,38,39,44) 179.8119 estimate D2E/DX2 ! ! D139 D(45,38,39,40) 179.9694 estimate D2E/DX2 ! ! D140 D(45,38,39,44) -0.0978 estimate D2E/DX2 ! ! D141 D(38,39,40,41) 0.1092 estimate D2E/DX2 ! ! D142 D(38,39,40,43) 179.9866 estimate D2E/DX2 ! ! D143 D(44,39,40,41) -179.8237 estimate D2E/DX2 ! ! D144 D(44,39,40,43) 0.0537 estimate D2E/DX2 ! ! D145 D(39,40,41,36) 0.0923 estimate D2E/DX2 ! ! D146 D(39,40,41,42) -179.9709 estimate D2E/DX2 ! ! D147 D(43,40,41,36) -179.7856 estimate D2E/DX2 ! ! D148 D(43,40,41,42) 0.1511 estimate D2E/DX2 ! ! D149 D(1,47,48,49) 176.0678 estimate D2E/DX2 ! ! D150 D(1,47,48,57) -4.0221 estimate D2E/DX2 ! ! D151 D(52,47,48,49) 0.4525 estimate D2E/DX2 ! ! D152 D(52,47,48,57) -179.6375 estimate D2E/DX2 ! ! D153 D(1,47,52,51) -177.9961 estimate D2E/DX2 ! ! D154 D(1,47,52,53) 1.7543 estimate D2E/DX2 ! ! D155 D(48,47,52,51) -2.3207 estimate D2E/DX2 ! ! D156 D(48,47,52,53) 177.4297 estimate D2E/DX2 ! ! D157 D(47,48,49,50) 1.3642 estimate D2E/DX2 ! ! D158 D(47,48,49,56) -179.1696 estimate D2E/DX2 ! ! D159 D(57,48,49,50) -178.5468 estimate D2E/DX2 ! ! D160 D(57,48,49,56) 0.9195 estimate D2E/DX2 ! ! D161 D(48,49,50,51) -1.3337 estimate D2E/DX2 ! ! D162 D(48,49,50,55) 179.1338 estimate D2E/DX2 ! ! D163 D(56,49,50,51) 179.2037 estimate D2E/DX2 ! ! D164 D(56,49,50,55) -0.3288 estimate D2E/DX2 ! ! D165 D(49,50,51,52) -0.5141 estimate D2E/DX2 ! ! D166 D(49,50,51,54) -179.6168 estimate D2E/DX2 ! ! D167 D(55,50,51,52) 179.019 estimate D2E/DX2 ! ! D168 D(55,50,51,54) -0.0837 estimate D2E/DX2 ! ! D169 D(50,51,52,47) 2.3799 estimate D2E/DX2 ! ! D170 D(50,51,52,53) -177.3747 estimate D2E/DX2 ! ! D171 D(54,51,52,47) -178.5132 estimate D2E/DX2 ! ! D172 D(54,51,52,53) 1.7323 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 -1.284415 -0.209041 -0.096107 2 8 0 0.000116 -0.256525 -1.192009 3 6 0 0.475473 -1.625857 -1.046199 4 6 0 -0.479029 -2.037884 0.093407 5 6 0 0.096971 -2.500724 1.423574 6 1 0 0.586234 -3.475533 1.334354 7 1 0 0.829122 -1.803029 1.830855 8 1 0 -0.694480 -2.609077 2.168991 9 1 0 -1.179507 -2.790046 -0.271101 10 6 0 1.969515 -1.626391 -0.752948 11 6 0 2.659934 -0.412540 -0.669960 12 6 0 4.012402 -0.403353 -0.371934 13 6 0 4.716966 -1.576113 -0.140911 14 6 0 4.027298 -2.780132 -0.211930 15 6 0 2.669000 -2.808153 -0.513421 16 1 0 2.140221 -3.750004 -0.550342 17 1 0 4.556470 -3.707241 -0.025145 18 1 0 5.772539 -1.549897 0.092372 19 35 0 4.934856 1.280330 -0.274794 20 1 0 2.146946 0.524519 -0.837702 21 6 0 0.195242 -2.358092 -2.363978 22 1 0 0.742625 -1.890441 -3.184644 23 1 0 0.497328 -3.405166 -2.303910 24 1 0 -0.872215 -2.321985 -2.590471 25 6 0 -0.963025 0.371833 1.636512 26 6 0 0.226699 1.067792 1.865003 27 6 0 0.560557 1.506146 3.141005 28 6 0 -0.296741 1.265765 4.209915 29 6 0 -1.487739 0.583926 3.990623 30 6 0 -1.817054 0.134870 2.714142 31 1 0 -2.755099 -0.384093 2.568139 32 1 0 -2.168683 0.400169 4.813621 33 1 0 -0.040242 1.611264 5.204256 34 1 0 1.489648 2.041433 3.297892 35 1 0 0.896744 1.277215 1.040327 36 6 0 -1.680706 1.549737 -0.769924 37 6 0 -1.240515 2.029776 -2.008432 38 6 0 -1.599462 3.298450 -2.461708 39 6 0 -2.409661 4.118787 -1.687186 40 6 0 -2.860647 3.657453 -0.454284 41 6 0 -2.499371 2.391561 -0.008282 42 1 0 -2.867195 2.061485 0.955687 43 1 0 -3.493594 4.284446 0.163407 44 1 0 -2.686589 5.106317 -2.037601 45 1 0 -1.240019 3.642729 -3.425043 46 1 0 -0.609229 1.409667 -2.627588 47 6 0 -3.042146 -0.838525 -0.277471 48 6 0 -3.892947 -0.357372 -1.275778 49 6 0 -5.167440 -0.891074 -1.450048 50 6 0 -5.626765 -1.897533 -0.610840 51 6 0 -4.791784 -2.388241 0.389026 52 6 0 -3.507324 -1.880484 0.535864 53 1 0 -2.864596 -2.309588 1.293090 54 1 0 -5.135493 -3.177956 1.046923 55 1 0 -6.623501 -2.303394 -0.737162 56 1 0 -5.802495 -0.509034 -2.240683 57 1 0 -3.565805 0.441744 -1.926085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1768999 0.0828055 0.0769143 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 3791.3259620669 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.96D-07 NBFU= 1017 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. SCF Done: E(RB3LYP) = -4073.66659488 A.U. after 15 cycles NFock= 15 Conv=0.53D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81475 -77.13318 -62.46895 -56.28877 -56.28492 Alpha occ. eigenvalues -- -56.28482 -19.12836 -10.23949 -10.23130 -10.19256 Alpha occ. eigenvalues -- -10.19014 -10.18794 -10.18778 -10.18670 -10.18589 Alpha occ. eigenvalues -- -10.18552 -10.18507 -10.18355 -10.18280 -10.18254 Alpha occ. eigenvalues -- -10.18221 -10.18174 -10.18127 -10.18066 -10.18014 Alpha occ. eigenvalues -- -10.17953 -10.16921 -10.16822 -10.16735 -10.16648 Alpha occ. eigenvalues -- -10.16563 -10.16495 -10.16422 -10.16350 -10.15942 Alpha occ. eigenvalues -- -8.68728 -6.61389 -6.51823 -6.50590 -6.50562 Alpha occ. eigenvalues -- -4.77691 -4.77630 -4.77305 -2.62864 -2.62502 Alpha occ. eigenvalues -- -2.62487 -2.61502 -2.61500 -1.03788 -0.88181 Alpha occ. eigenvalues -- -0.87223 -0.86646 -0.85128 -0.81564 -0.78989 Alpha occ. eigenvalues -- -0.78379 -0.76167 -0.75837 -0.75641 -0.75515 Alpha occ. eigenvalues -- -0.74156 -0.73970 -0.73511 -0.72566 -0.66798 Alpha occ. eigenvalues -- -0.64811 -0.62523 -0.61865 -0.61537 -0.61339 Alpha occ. eigenvalues -- -0.60908 -0.59947 -0.59621 -0.57527 -0.54622 Alpha occ. eigenvalues -- -0.53341 -0.52587 -0.51523 -0.51012 -0.48931 Alpha occ. eigenvalues -- -0.47587 -0.47207 -0.46790 -0.46333 -0.46147 Alpha occ. eigenvalues -- -0.45850 -0.45209 -0.44754 -0.44498 -0.44142 Alpha occ. eigenvalues -- -0.43476 -0.43046 -0.42404 -0.42186 -0.41846 Alpha occ. eigenvalues -- -0.41704 -0.40852 -0.40203 -0.39674 -0.38901 Alpha occ. eigenvalues -- -0.38694 -0.38356 -0.37564 -0.37237 -0.36893 Alpha occ. eigenvalues -- -0.36379 -0.35867 -0.35631 -0.35354 -0.34974 Alpha occ. eigenvalues -- -0.34356 -0.33862 -0.32295 -0.31727 -0.31164 Alpha occ. eigenvalues -- -0.29697 -0.28962 -0.27468 -0.26806 -0.26638 Alpha occ. eigenvalues -- -0.26526 -0.26163 -0.25056 -0.24706 -0.24241 Alpha occ. eigenvalues -- -0.22894 Alpha virt. eigenvalues -- -0.04273 -0.03079 -0.02743 -0.02667 -0.02369 Alpha virt. eigenvalues -- -0.01987 -0.01508 -0.01440 -0.00743 -0.00369 Alpha virt. eigenvalues -- 0.00303 0.00495 0.00654 0.01426 0.01842 Alpha virt. eigenvalues -- 0.02158 0.02538 0.02910 0.03251 0.03613 Alpha virt. eigenvalues -- 0.03819 0.04194 0.04371 0.04507 0.05041 Alpha virt. eigenvalues -- 0.05238 0.05401 0.05601 0.06096 0.06276 Alpha virt. eigenvalues -- 0.06657 0.06782 0.07286 0.07514 0.07709 Alpha virt. eigenvalues -- 0.08132 0.08445 0.08666 0.08757 0.08824 Alpha virt. eigenvalues -- 0.09066 0.09359 0.09634 0.09856 0.10008 Alpha virt. eigenvalues -- 0.10270 0.10369 0.10765 0.11095 0.11456 Alpha virt. eigenvalues -- 0.11706 0.11770 0.11784 0.12175 0.12356 Alpha virt. eigenvalues -- 0.12498 0.13051 0.13109 0.13280 0.13569 Alpha virt. eigenvalues -- 0.14043 0.14155 0.14379 0.14686 0.14919 Alpha virt. eigenvalues -- 0.15243 0.15483 0.15771 0.15844 0.16103 Alpha virt. eigenvalues -- 0.16283 0.16329 0.16586 0.16844 0.17163 Alpha virt. eigenvalues -- 0.17220 0.17361 0.17466 0.17714 0.17906 Alpha virt. eigenvalues -- 0.18154 0.18198 0.18633 0.18679 0.18897 Alpha virt. eigenvalues -- 0.19054 0.19227 0.19302 0.19620 0.19731 Alpha virt. eigenvalues -- 0.19981 0.20155 0.20191 0.20323 0.20476 Alpha virt. eigenvalues -- 0.20837 0.21010 0.21115 0.21238 0.21402 Alpha virt. eigenvalues -- 0.21590 0.21965 0.22056 0.22200 0.22244 Alpha virt. eigenvalues -- 0.22382 0.22790 0.23315 0.23328 0.23434 Alpha virt. eigenvalues -- 0.23557 0.23955 0.24210 0.24435 0.24547 Alpha virt. eigenvalues -- 0.24941 0.25163 0.25314 0.25759 0.25884 Alpha virt. eigenvalues -- 0.25981 0.26073 0.26298 0.26470 0.26853 Alpha virt. eigenvalues -- 0.27214 0.27373 0.27532 0.27790 0.27906 Alpha virt. eigenvalues -- 0.28059 0.28497 0.28551 0.28719 0.28897 Alpha virt. eigenvalues -- 0.29136 0.29350 0.29759 0.29878 0.30215 Alpha virt. eigenvalues -- 0.30289 0.30517 0.30831 0.31204 0.31383 Alpha virt. eigenvalues -- 0.31538 0.31832 0.32050 0.32432 0.32652 Alpha virt. eigenvalues -- 0.32829 0.33320 0.33476 0.33818 0.34136 Alpha virt. eigenvalues -- 0.34363 0.34734 0.34954 0.35195 0.35465 Alpha virt. eigenvalues -- 0.35715 0.36473 0.36724 0.37148 0.37597 Alpha virt. eigenvalues -- 0.37967 0.37993 0.38408 0.38802 0.39104 Alpha virt. eigenvalues -- 0.39264 0.39868 0.40685 0.40903 0.41534 Alpha virt. eigenvalues -- 0.41777 0.42506 0.43256 0.43708 0.43889 Alpha virt. eigenvalues -- 0.44156 0.44556 0.45266 0.46220 0.46759 Alpha virt. eigenvalues -- 0.47251 0.47452 0.47932 0.48376 0.49058 Alpha virt. eigenvalues -- 0.49426 0.49686 0.50005 0.50401 0.50981 Alpha virt. eigenvalues -- 0.51221 0.51458 0.51679 0.51907 0.52018 Alpha virt. eigenvalues -- 0.52136 0.52527 0.52818 0.53132 0.53222 Alpha virt. eigenvalues -- 0.53510 0.54004 0.54468 0.54611 0.54985 Alpha virt. eigenvalues -- 0.55137 0.55813 0.55999 0.56114 0.57103 Alpha virt. eigenvalues -- 0.57542 0.58100 0.58295 0.58475 0.58725 Alpha virt. eigenvalues -- 0.59021 0.59421 0.59665 0.59965 0.60375 Alpha virt. eigenvalues -- 0.60614 0.60794 0.61019 0.61450 0.61611 Alpha virt. eigenvalues -- 0.61730 0.62290 0.62510 0.62883 0.63159 Alpha virt. eigenvalues -- 0.63463 0.63796 0.64200 0.64311 0.64535 Alpha virt. eigenvalues -- 0.64992 0.65015 0.65433 0.65466 0.65780 Alpha virt. eigenvalues -- 0.65991 0.66290 0.66620 0.66715 0.66899 Alpha virt. eigenvalues -- 0.66992 0.67517 0.67879 0.67903 0.68176 Alpha virt. eigenvalues -- 0.68718 0.69053 0.69473 0.69607 0.69807 Alpha virt. eigenvalues -- 0.70152 0.70422 0.70916 0.71035 0.71075 Alpha virt. eigenvalues -- 0.71734 0.71938 0.72135 0.72518 0.72609 Alpha virt. eigenvalues -- 0.72959 0.73253 0.73563 0.73945 0.74327 Alpha virt. eigenvalues -- 0.74695 0.74923 0.75406 0.75510 0.76081 Alpha virt. eigenvalues -- 0.76271 0.76700 0.77115 0.77526 0.77616 Alpha virt. eigenvalues -- 0.77908 0.78469 0.78639 0.78761 0.78943 Alpha virt. eigenvalues -- 0.79138 0.79777 0.79881 0.80061 0.80349 Alpha virt. eigenvalues -- 0.80402 0.80776 0.81253 0.81327 0.81543 Alpha virt. eigenvalues -- 0.81822 0.81906 0.82497 0.82689 0.82996 Alpha virt. eigenvalues -- 0.83227 0.83444 0.83603 0.83866 0.84090 Alpha virt. eigenvalues -- 0.84415 0.84755 0.85161 0.85471 0.85795 Alpha virt. eigenvalues -- 0.86067 0.86594 0.87037 0.87081 0.87453 Alpha virt. eigenvalues -- 0.87973 0.88297 0.88677 0.89037 0.89518 Alpha virt. eigenvalues -- 0.90240 0.90487 0.90949 0.91696 0.92102 Alpha virt. eigenvalues -- 0.92389 0.92911 0.93440 0.94072 0.94286 Alpha virt. eigenvalues -- 0.94705 0.95712 0.96142 0.96219 0.97831 Alpha virt. eigenvalues -- 0.97937 0.98861 0.99141 0.99391 0.99819 Alpha virt. eigenvalues -- 1.01140 1.01645 1.02356 1.03216 1.04057 Alpha virt. eigenvalues -- 1.04299 1.04933 1.05319 1.05982 1.06123 Alpha virt. eigenvalues -- 1.07830 1.07991 1.08428 1.09464 1.09934 Alpha virt. eigenvalues -- 1.10170 1.10676 1.11307 1.11519 1.12884 Alpha virt. eigenvalues -- 1.13397 1.13860 1.15039 1.16005 1.16690 Alpha virt. eigenvalues -- 1.16973 1.17194 1.17753 1.18098 1.18383 Alpha virt. eigenvalues -- 1.19001 1.19177 1.20448 1.20906 1.21185 Alpha virt. eigenvalues -- 1.21270 1.22015 1.23056 1.23768 1.24337 Alpha virt. eigenvalues -- 1.24717 1.24969 1.25318 1.25902 1.26043 Alpha virt. eigenvalues -- 1.26739 1.26909 1.27732 1.28372 1.29007 Alpha virt. eigenvalues -- 1.29580 1.30307 1.30430 1.30950 1.31559 Alpha virt. eigenvalues -- 1.31828 1.32707 1.32802 1.32907 1.33576 Alpha virt. eigenvalues -- 1.33862 1.34226 1.34492 1.35072 1.35372 Alpha virt. eigenvalues -- 1.35666 1.36079 1.36436 1.36590 1.36918 Alpha virt. eigenvalues -- 1.37292 1.37873 1.38065 1.38506 1.38752 Alpha virt. eigenvalues -- 1.39054 1.39385 1.40170 1.40437 1.40943 Alpha virt. eigenvalues -- 1.41526 1.41856 1.42978 1.43298 1.44554 Alpha virt. eigenvalues -- 1.45182 1.45484 1.46725 1.47031 1.47863 Alpha virt. eigenvalues -- 1.48694 1.49258 1.49849 1.50159 1.50757 Alpha virt. eigenvalues -- 1.51745 1.52690 1.52856 1.53198 1.54587 Alpha virt. eigenvalues -- 1.55041 1.55526 1.56143 1.56631 1.57016 Alpha virt. eigenvalues -- 1.57313 1.57438 1.57968 1.58452 1.58701 Alpha virt. eigenvalues -- 1.59274 1.59824 1.60132 1.60893 1.61098 Alpha virt. eigenvalues -- 1.61485 1.62091 1.62709 1.63187 1.63718 Alpha virt. eigenvalues -- 1.65094 1.65975 1.66242 1.66983 1.67357 Alpha virt. eigenvalues -- 1.68210 1.69160 1.69740 1.69890 1.70370 Alpha virt. eigenvalues -- 1.71815 1.72279 1.73380 1.74499 1.75358 Alpha virt. eigenvalues -- 1.77229 1.77716 1.78814 1.80177 1.80691 Alpha virt. eigenvalues -- 1.81707 1.82367 1.82758 1.83595 1.85842 Alpha virt. eigenvalues -- 1.86503 1.87244 1.87373 1.88000 1.88139 Alpha virt. eigenvalues -- 1.89594 1.90220 1.91350 1.91906 1.92626 Alpha virt. eigenvalues -- 1.93453 1.94054 1.95190 1.96768 1.97485 Alpha virt. eigenvalues -- 1.98689 1.99829 1.99979 2.00408 2.00653 Alpha virt. eigenvalues -- 2.02350 2.03117 2.04146 2.05317 2.05902 Alpha virt. eigenvalues -- 2.06789 2.07975 2.09472 2.11248 2.12721 Alpha virt. eigenvalues -- 2.14516 2.14781 2.16100 2.16984 2.18033 Alpha virt. eigenvalues -- 2.19914 2.20789 2.23649 2.23796 2.25207 Alpha virt. eigenvalues -- 2.25977 2.26628 2.27064 2.27625 2.28908 Alpha virt. eigenvalues -- 2.29390 2.31234 2.31750 2.33125 2.34201 Alpha virt. eigenvalues -- 2.35012 2.35300 2.36417 2.38214 2.38492 Alpha virt. eigenvalues -- 2.38943 2.38976 2.39905 2.41676 2.42771 Alpha virt. eigenvalues -- 2.44633 2.45221 2.46079 2.47230 2.47762 Alpha virt. eigenvalues -- 2.49421 2.49842 2.51409 2.52832 2.53484 Alpha virt. eigenvalues -- 2.54739 2.55956 2.57405 2.58118 2.59272 Alpha virt. eigenvalues -- 2.60149 2.61803 2.62514 2.65814 2.66084 Alpha virt. eigenvalues -- 2.66428 2.66945 2.67160 2.67634 2.69221 Alpha virt. eigenvalues -- 2.70290 2.71403 2.72396 2.72665 2.73572 Alpha virt. eigenvalues -- 2.74027 2.74896 2.75198 2.75740 2.76108 Alpha virt. eigenvalues -- 2.76531 2.76840 2.77594 2.78104 2.78408 Alpha virt. eigenvalues -- 2.78966 2.79478 2.80447 2.81542 2.81684 Alpha virt. eigenvalues -- 2.82109 2.84694 2.84920 2.85326 2.85458 Alpha virt. eigenvalues -- 2.85732 2.85979 2.86538 2.86715 2.87098 Alpha virt. eigenvalues -- 2.87520 2.89163 2.90270 2.90813 2.92030 Alpha virt. eigenvalues -- 2.92133 2.92692 2.93134 2.93956 2.94720 Alpha virt. eigenvalues -- 2.95000 2.95392 2.95872 2.97410 2.97689 Alpha virt. eigenvalues -- 2.97747 2.99049 2.99463 3.00452 3.01917 Alpha virt. eigenvalues -- 3.02345 3.03330 3.03553 3.06151 3.06835 Alpha virt. eigenvalues -- 3.08777 3.09267 3.10968 3.12599 3.12811 Alpha virt. eigenvalues -- 3.13218 3.13714 3.14159 3.14451 3.14793 Alpha virt. eigenvalues -- 3.15072 3.15924 3.16539 3.18101 3.18479 Alpha virt. eigenvalues -- 3.19137 3.19969 3.21848 3.22101 3.22412 Alpha virt. eigenvalues -- 3.22788 3.23053 3.23675 3.24178 3.25244 Alpha virt. eigenvalues -- 3.25995 3.26139 3.27047 3.28367 3.28815 Alpha virt. eigenvalues -- 3.29509 3.29559 3.30169 3.31668 3.31855 Alpha virt. eigenvalues -- 3.32570 3.32968 3.33475 3.33814 3.35029 Alpha virt. eigenvalues -- 3.35114 3.35707 3.36007 3.36415 3.36757 Alpha virt. eigenvalues -- 3.37329 3.38007 3.38123 3.38465 3.38997 Alpha virt. eigenvalues -- 3.39278 3.39747 3.40620 3.41328 3.41714 Alpha virt. eigenvalues -- 3.42242 3.42884 3.43475 3.43909 3.45014 Alpha virt. eigenvalues -- 3.45730 3.46496 3.47331 3.48370 3.49138 Alpha virt. eigenvalues -- 3.49580 3.50090 3.50895 3.51301 3.52266 Alpha virt. eigenvalues -- 3.52398 3.52935 3.53455 3.54156 3.54781 Alpha virt. eigenvalues -- 3.55056 3.55341 3.57050 3.57352 3.57701 Alpha virt. eigenvalues -- 3.58044 3.58722 3.59197 3.59611 3.59949 Alpha virt. eigenvalues -- 3.60247 3.60400 3.60793 3.61061 3.61425 Alpha virt. eigenvalues -- 3.62319 3.62556 3.62923 3.63729 3.64500 Alpha virt. eigenvalues -- 3.64884 3.65319 3.66024 3.66739 3.67099 Alpha virt. eigenvalues -- 3.67621 3.68192 3.68793 3.69338 3.70059 Alpha virt. eigenvalues -- 3.70392 3.70812 3.72087 3.72568 3.73240 Alpha virt. eigenvalues -- 3.73685 3.74605 3.74833 3.75159 3.75791 Alpha virt. eigenvalues -- 3.76661 3.77400 3.77737 3.77888 3.78465 Alpha virt. eigenvalues -- 3.78615 3.79176 3.79311 3.79601 3.79865 Alpha virt. eigenvalues -- 3.80612 3.81447 3.81842 3.82996 3.85570 Alpha virt. eigenvalues -- 3.85673 3.85882 3.87056 3.87730 3.88607 Alpha virt. eigenvalues -- 3.89227 3.89718 3.90745 3.91034 3.91652 Alpha virt. eigenvalues -- 3.92161 3.92764 3.93615 3.93752 3.94022 Alpha virt. eigenvalues -- 3.94711 3.95146 3.95539 3.95821 3.96330 Alpha virt. eigenvalues -- 3.96953 3.97274 3.97881 3.98576 3.99234 Alpha virt. eigenvalues -- 4.00085 4.00752 4.01716 4.02460 4.03652 Alpha virt. eigenvalues -- 4.04103 4.05031 4.05791 4.07629 4.09203 Alpha virt. eigenvalues -- 4.10813 4.12684 4.14198 4.15298 4.16100 Alpha virt. eigenvalues -- 4.19452 4.23063 4.24206 4.25628 4.27849 Alpha virt. eigenvalues -- 4.29359 4.30151 4.33712 4.36759 4.46818 Alpha virt. eigenvalues -- 4.47631 4.48767 4.50234 4.51343 4.53872 Alpha virt. eigenvalues -- 4.54508 4.55359 4.58872 4.60755 4.64355 Alpha virt. eigenvalues -- 4.65626 4.66925 4.69952 4.79607 4.82216 Alpha virt. eigenvalues -- 4.84269 4.84799 4.85515 4.86245 4.86738 Alpha virt. eigenvalues -- 4.88863 5.27711 5.27885 5.28937 5.29364 Alpha virt. eigenvalues -- 5.35499 5.47919 5.75360 6.23287 6.26551 Alpha virt. eigenvalues -- 6.27139 6.42831 6.45670 7.00207 7.04914 Alpha virt. eigenvalues -- 7.12136 7.19784 7.20916 7.47946 7.59928 Alpha virt. eigenvalues -- 7.71271 7.84292 7.89751 14.47142 14.58148 Alpha virt. eigenvalues -- 14.62579 23.67091 23.71273 23.74029 23.76361 Alpha virt. eigenvalues -- 23.90595 24.00018 24.00475 24.00856 24.01321 Alpha virt. eigenvalues -- 24.01968 24.02163 24.02860 24.03288 24.04790 Alpha virt. eigenvalues -- 24.06496 24.07326 24.09529 24.10492 24.11072 Alpha virt. eigenvalues -- 24.11610 24.12324 24.12589 24.12916 24.13402 Alpha virt. eigenvalues -- 24.14024 24.14275 24.15226 24.20366 48.14168 Alpha virt. eigenvalues -- 50.15837 164.00147 289.80611 289.92223 290.12159 Alpha virt. eigenvalues -- 1020.98607 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.567458 2 O -0.196858 3 C 0.385335 4 C 0.111092 5 C -0.641010 6 H 0.119964 7 H 0.150263 8 H 0.128854 9 H 0.121788 10 C 0.463060 11 C -0.416565 12 C 0.207118 13 C -0.424417 14 C -0.239835 15 C -0.269096 16 H 0.094635 17 H 0.087809 18 H 0.113824 19 Br -0.058308 20 H 0.164029 21 C -0.553688 22 H 0.144786 23 H 0.131630 24 H 0.146633 25 C 1.180634 26 C -0.281873 27 C -0.451440 28 C -0.105795 29 C -0.389428 30 C -0.336993 31 H 0.134237 32 H 0.085071 33 H 0.086255 34 H 0.093306 35 H 0.116758 36 C 0.814096 37 C -0.276356 38 C -0.515504 39 C -0.070213 40 C -0.330421 41 C -0.371613 42 H 0.120328 43 H 0.079772 44 H 0.080818 45 H 0.081113 46 H 0.121692 47 C 0.374488 48 C -0.218207 49 C -0.247006 50 C 0.041905 51 C -0.417954 52 C -0.268272 53 H 0.124985 54 H 0.085830 55 H 0.086806 56 H 0.088011 57 H 0.146471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.567458 2 O -0.196858 3 C 0.385335 4 C 0.232880 5 C -0.241929 10 C 0.463060 11 C -0.252536 12 C 0.207118 13 C -0.310594 14 C -0.152026 15 C -0.174461 19 Br -0.058308 21 C -0.130639 25 C 1.180634 26 C -0.165115 27 C -0.358133 28 C -0.019541 29 C -0.304357 30 C -0.202756 36 C 0.814096 37 C -0.154664 38 C -0.434391 39 C 0.010605 40 C -0.250649 41 C -0.251285 47 C 0.374488 48 C -0.071736 49 C -0.158995 50 C 0.128711 51 C -0.332123 52 C -0.143286 Electronic spatial extent (au): = 14877.7671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3672 Y= -2.5546 Z= 1.0831 Tot= 3.6472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.9428 YY= -194.5030 ZZ= -197.1084 XY= -1.8643 XZ= 0.9842 YZ= -0.2332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4247 YY= 2.0151 ZZ= -0.5903 XY= -1.8643 XZ= 0.9842 YZ= -0.2332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 92.6089 YYY= 26.5425 ZZZ= 14.6412 XYY= 55.2178 XXY= -41.7687 XXZ= 5.0876 XZZ= 33.0371 YZZ= 36.4552 YYZ= -9.3359 XYZ= 12.3815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10774.0208 YYYY= -4549.5500 ZZZZ= -3356.0325 XXXY= 262.9686 XXXZ= 103.9769 YYYX= 98.5672 YYYZ= -91.0233 ZZZX= -75.4381 ZZZY= 23.0995 XXYY= -2455.3904 XXZZ= -2465.0985 YYZZ= -1371.9843 XXYZ= -26.4143 YYXZ= -17.0959 ZZXY= 104.9675 N-N= 3.791325962067D+03 E-N=-1.723736696181D+04 KE= 4.065225128220D+03 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 -0.000635603 -0.000207733 -0.000321344 2 8 0.000573113 0.000700876 -0.000276136 3 6 0.001316325 0.002122890 0.001855122 4 6 0.000184836 -0.000211499 0.000033868 5 6 -0.000073478 -0.000066999 -0.000146254 6 1 0.000041470 0.000072337 0.000088748 7 1 0.000012033 0.000047497 -0.000045032 8 1 -0.000023371 0.000022214 -0.000014945 9 1 0.000046098 0.000025917 0.000097126 10 6 -0.007155026 -0.006456109 -0.005353172 11 6 -0.001166267 -0.000033972 0.001273921 12 6 0.002653933 -0.000448579 0.001467274 13 6 -0.001793320 -0.000556951 -0.000091679 14 6 0.001873592 0.002388438 -0.000851119 15 6 -0.001169648 0.000345410 0.001282251 16 1 0.002466705 0.000136986 0.001176639 17 1 -0.000032122 0.000056595 0.000011725 18 1 0.000297258 0.000061333 -0.000010922 19 35 0.000079762 -0.000076124 -0.000003934 20 1 0.002058204 0.002053056 0.000031000 21 6 -0.000092616 0.000055731 -0.000151902 22 1 -0.000037175 0.000010124 -0.000028943 23 1 0.000233587 -0.000173913 0.000029117 24 1 0.000082219 0.000106165 0.000079146 25 6 0.000127191 -0.000045803 -0.000034413 26 6 -0.000037375 0.000112197 0.000107338 27 6 -0.000065314 -0.000249983 0.000058057 28 6 0.000031569 0.000127518 0.000021319 29 6 0.000021830 0.000021191 -0.000026140 30 6 0.000061439 0.000081307 -0.000058808 31 1 -0.000014561 0.000023013 -0.000018851 32 1 -0.000003133 0.000019043 -0.000028410 33 1 -0.000020916 -0.000009787 0.000009137 34 1 0.000007756 0.000138931 0.000077942 35 1 -0.000137103 -0.000276040 -0.000279586 36 6 0.000023001 0.000077907 0.000059331 37 6 0.000053610 0.000041049 -0.000007340 38 6 -0.000006361 0.000044858 -0.000016758 39 6 0.000066753 0.000043125 0.000010724 40 6 0.000032808 0.000015868 -0.000006169 41 6 0.000032619 0.000000692 -0.000041088 42 1 -0.000027018 -0.000026446 -0.000012930 43 1 0.000005874 -0.000018424 0.000003729 44 1 0.000005477 -0.000020139 0.000013375 45 1 0.000023318 -0.000057975 -0.000000640 46 1 -0.000043706 -0.000027694 0.000002829 47 6 0.000177679 0.000002128 0.000066816 48 6 0.000004563 -0.000010169 -0.000005053 49 6 0.000011468 -0.000005725 0.000000119 50 6 0.000004152 0.000012576 -0.000007730 51 6 0.000013081 0.000004650 0.000005803 52 6 -0.000013056 0.000046636 0.000040470 53 1 -0.000051239 -0.000021375 -0.000017852 54 1 -0.000000819 0.000001070 -0.000023747 55 1 -0.000003053 0.000002777 -0.000008157 56 1 -0.000004971 -0.000005698 -0.000001023 57 1 -0.000016078 -0.000014970 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007155026 RMS 0.001021462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005703976 RMS 0.000606777 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 0.00324 0.00431 0.00462 Eigenvalues --- 0.00468 0.00480 0.00855 0.01193 0.01210 Eigenvalues --- 0.01324 0.01462 0.02108 0.02111 0.02131 Eigenvalues --- 0.02145 0.02146 0.02151 0.02156 0.02158 Eigenvalues --- 0.02168 0.02175 0.02177 0.02184 0.02189 Eigenvalues --- 0.02192 0.02196 0.02197 0.02203 0.02207 Eigenvalues --- 0.02211 0.02211 0.02213 0.02213 0.02213 Eigenvalues --- 0.02214 0.02215 0.02217 0.02218 0.02221 Eigenvalues --- 0.02225 0.02242 0.02255 0.02272 0.02508 Eigenvalues --- 0.03612 0.03944 0.04429 0.05362 0.05382 Eigenvalues --- 0.05536 0.05593 0.05633 0.05846 0.07373 Eigenvalues --- 0.09420 0.09480 0.09822 0.12874 0.13934 Eigenvalues --- 0.14376 0.15429 0.15997 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 0.16000 0.17205 0.17838 0.18325 Eigenvalues --- 0.20950 0.21994 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22194 0.23436 Eigenvalues --- 0.23456 0.23469 0.23473 0.23500 0.24921 Eigenvalues --- 0.24975 0.24977 0.24994 0.25000 0.25294 Eigenvalues --- 0.29114 0.30122 0.30211 0.33833 0.34315 Eigenvalues --- 0.34514 0.34603 0.34616 0.34647 0.34750 Eigenvalues --- 0.34781 0.34892 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35549 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35602 0.35633 0.35759 Eigenvalues --- 0.35762 0.35829 0.35830 0.35877 0.35902 Eigenvalues --- 0.35994 0.42186 0.42223 0.42330 0.42395 Eigenvalues --- 0.42423 0.42498 0.42556 0.42980 0.45960 Eigenvalues --- 0.46037 0.46378 0.46399 0.46566 0.46588 Eigenvalues --- 0.46792 0.46945 0.47045 0.47060 0.47115 Eigenvalues --- 0.47288 0.47327 0.47409 0.47434 0.47931 RFO step: Lambda=-1.26500803D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06037686 RMS(Int)= 0.00076652 Iteration 2 RMS(Cart)= 0.00188779 RMS(Int)= 0.00022265 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00022265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19206 0.00022 0.00000 0.00112 0.00113 3.19318 R2 3.79324 0.00005 0.00000 0.00056 0.00056 3.79379 R3 3.50628 0.00014 0.00000 0.00061 0.00061 3.50689 R4 3.63711 -0.00016 0.00000 -0.00085 -0.00085 3.63626 R5 3.54482 0.00000 0.00000 0.00001 0.00001 3.54483 R6 2.75297 -0.00007 0.00000 -0.00032 -0.00032 2.75266 R7 2.91505 0.00027 0.00000 0.00021 0.00021 2.91525 R8 2.87720 0.00084 0.00000 0.00277 0.00277 2.87997 R9 2.89766 0.00001 0.00000 0.00003 0.00003 2.89769 R10 2.87545 -0.00005 0.00000 -0.00017 -0.00017 2.87529 R11 2.06083 0.00002 0.00000 0.00005 0.00005 2.06088 R12 2.06801 0.00008 0.00000 0.00023 0.00023 2.06824 R13 2.06032 -0.00006 0.00000 -0.00017 -0.00017 2.06016 R14 2.06472 0.00001 0.00000 0.00003 0.00003 2.06475 R15 2.64359 -0.00186 0.00000 -0.00406 -0.00388 2.63971 R16 2.63426 0.00224 0.00000 0.00465 0.00482 2.63908 R17 2.61717 0.00197 0.00000 0.00421 0.00420 2.62137 R18 2.04350 -0.00164 0.00000 -0.00456 -0.00456 2.03894 R19 2.62199 -0.00071 0.00000 -0.00134 -0.00152 2.62047 R20 3.63257 -0.00002 0.00000 -0.00009 -0.00009 3.63249 R21 2.62553 0.00053 0.00000 0.00112 0.00095 2.62647 R22 2.04348 0.00000 0.00000 0.00001 0.00001 2.04349 R23 2.62982 -0.00212 0.00000 -0.00463 -0.00463 2.62519 R24 2.04793 -0.00004 0.00000 -0.00010 -0.00010 2.04782 R25 2.04235 0.00153 0.00000 0.00423 0.00423 2.04658 R26 2.06302 -0.00001 0.00000 -0.00002 -0.00002 2.06301 R27 2.06251 0.00022 0.00000 0.00064 0.00064 2.06315 R28 2.06324 0.00001 0.00000 0.00003 0.00003 2.06327 R29 2.64022 0.00015 0.00000 0.00033 0.00033 2.64055 R30 2.63670 0.00006 0.00000 0.00014 0.00014 2.63684 R31 2.62651 -0.00005 0.00000 -0.00011 -0.00011 2.62640 R32 2.04659 -0.00026 0.00000 -0.00073 -0.00073 2.04586 R33 2.62890 0.00002 0.00000 0.00004 0.00004 2.62894 R34 2.04785 -0.00007 0.00000 -0.00019 -0.00019 2.04766 R35 2.62629 0.00004 0.00000 0.00008 0.00008 2.62637 R36 2.04743 0.00001 0.00000 0.00002 0.00002 2.04745 R37 2.63175 -0.00003 0.00000 -0.00007 -0.00007 2.63167 R38 2.04822 0.00002 0.00000 0.00007 0.00007 2.04829 R39 2.04455 0.00002 0.00000 0.00007 0.00007 2.04461 R40 2.64434 -0.00004 0.00000 -0.00009 -0.00009 2.64425 R41 2.64493 0.00000 0.00000 0.00001 0.00001 2.64494 R42 2.63468 -0.00007 0.00000 -0.00015 -0.00015 2.63454 R43 2.04091 -0.00003 0.00000 -0.00007 -0.00007 2.04084 R44 2.62479 -0.00004 0.00000 -0.00008 -0.00008 2.62470 R45 2.04906 -0.00003 0.00000 -0.00009 -0.00009 2.04897 R46 2.62955 0.00000 0.00000 0.00001 0.00001 2.62956 R47 2.04815 -0.00001 0.00000 -0.00002 -0.00002 2.04813 R48 2.62660 -0.00006 0.00000 -0.00012 -0.00012 2.62648 R49 2.04866 -0.00000 0.00000 -0.00001 -0.00001 2.04866 R50 2.04709 0.00001 0.00000 0.00002 0.00002 2.04711 R51 2.64020 -0.00001 0.00000 -0.00004 -0.00004 2.64017 R52 2.64803 -0.00004 0.00000 -0.00009 -0.00009 2.64795 R53 2.63177 0.00001 0.00000 0.00002 0.00002 2.63179 R54 2.04275 0.00000 0.00000 0.00001 0.00001 2.04276 R55 2.62407 0.00000 0.00000 0.00001 0.00001 2.62409 R56 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R57 2.63054 0.00000 0.00000 0.00001 0.00001 2.63054 R58 2.04769 0.00001 0.00000 0.00002 0.00002 2.04770 R59 2.62476 0.00002 0.00000 0.00005 0.00005 2.62481 R60 2.04808 0.00001 0.00000 0.00004 0.00004 2.04812 R61 2.04459 -0.00002 0.00000 -0.00005 -0.00005 2.04455 A1 1.29795 -0.00015 0.00000 -0.00089 -0.00090 1.29705 A2 2.07478 0.00031 0.00000 0.00320 0.00320 2.07798 A3 1.52591 0.00006 0.00000 0.00094 0.00094 1.52685 A4 2.26583 -0.00016 0.00000 -0.00171 -0.00172 2.26412 A5 1.69872 0.00014 0.00000 0.00039 0.00040 1.69911 A6 2.81842 -0.00008 0.00000 -0.00009 -0.00010 2.81833 A7 1.65023 -0.00004 0.00000 -0.00092 -0.00092 1.64931 A8 1.64737 -0.00003 0.00000 0.00107 0.00106 1.64844 A9 1.93655 -0.00016 0.00000 -0.00170 -0.00170 1.93485 A10 1.65075 0.00006 0.00000 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-0.00090 3.14046 D143 -3.13852 0.00002 0.00000 0.00106 0.00106 -3.13745 D144 0.00094 0.00001 0.00000 0.00027 0.00027 0.00121 D145 0.00161 -0.00000 0.00000 -0.00018 -0.00018 0.00143 D146 -3.14108 -0.00001 0.00000 -0.00064 -0.00064 3.14146 D147 -3.13785 0.00001 0.00000 0.00060 0.00060 -3.13725 D148 0.00264 0.00000 0.00000 0.00014 0.00014 0.00278 D149 3.07296 0.00002 0.00000 0.00099 0.00098 3.07395 D150 -0.07020 0.00000 0.00000 0.00041 0.00041 -0.06979 D151 0.00790 -0.00001 0.00000 -0.00055 -0.00055 0.00734 D152 -3.13527 -0.00002 0.00000 -0.00113 -0.00113 -3.13639 D153 -3.10662 -0.00002 0.00000 -0.00108 -0.00108 -3.10770 D154 0.03062 0.00001 0.00000 0.00023 0.00023 0.03085 D155 -0.04050 0.00000 0.00000 0.00043 0.00043 -0.04008 D156 3.09673 0.00003 0.00000 0.00174 0.00174 3.09847 D157 0.02381 0.00000 0.00000 0.00028 0.00028 0.02409 D158 -3.12710 -0.00001 0.00000 -0.00021 -0.00021 -3.12731 D159 -3.11623 0.00002 0.00000 0.00085 0.00085 -3.11538 D160 0.01605 0.00001 0.00000 0.00036 0.00036 0.01641 D161 -0.02328 0.00000 0.00000 0.00013 0.00013 -0.02314 D162 3.12648 -0.00001 0.00000 -0.00049 -0.00049 3.12599 D163 3.12769 0.00001 0.00000 0.00063 0.00063 3.12832 D164 -0.00574 -0.00000 0.00000 0.00001 0.00001 -0.00573 D165 -0.00897 -0.00000 0.00000 -0.00026 -0.00026 -0.00923 D166 -3.13490 -0.00002 0.00000 -0.00095 -0.00095 -3.13585 D167 3.12447 0.00001 0.00000 0.00036 0.00036 3.12484 D168 -0.00146 -0.00001 0.00000 -0.00033 -0.00033 -0.00179 D169 0.04154 0.00000 0.00000 -0.00003 -0.00003 0.04151 D170 -3.09577 -0.00003 0.00000 -0.00132 -0.00132 -3.09709 D171 -3.11564 0.00002 0.00000 0.00066 0.00066 -3.11498 D172 0.03023 -0.00001 0.00000 -0.00063 -0.00063 0.02960 Item Value Threshold Converged? Maximum Force 0.005704 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.380824 0.001800 NO RMS Displacement 0.060003 0.001200 NO Predicted change in Energy=-6.656318D-04 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 -1.298665 -0.200057 -0.085128 2 8 0 0.023966 -0.230023 -1.136337 3 6 0 0.519906 -1.588927 -0.965367 4 6 0 -0.456885 -2.007006 0.153100 5 6 0 0.089100 -2.439893 1.505720 6 1 0 0.603604 -3.403834 1.442829 7 1 0 0.791792 -1.720218 1.926196 8 1 0 -0.722054 -2.558335 2.228090 9 1 0 -1.128680 -2.779938 -0.221890 10 6 0 2.007889 -1.577379 -0.636139 11 6 0 2.726369 -0.380028 -0.598783 12 6 0 4.088731 -0.399813 -0.338380 13 6 0 4.775789 -1.584091 -0.118497 14 6 0 4.063964 -2.776246 -0.180238 15 6 0 2.699653 -2.774913 -0.441972 16 1 0 2.169645 -3.717914 -0.494317 17 1 0 4.582412 -3.714974 -0.024276 18 1 0 5.838454 -1.579729 0.081707 19 35 0 5.052093 1.262872 -0.289677 20 1 0 2.222283 0.554823 -0.788805 21 6 0 0.282580 -2.340331 -2.280796 22 1 0 0.838769 -1.870819 -3.094438 23 1 0 0.605288 -3.380253 -2.200870 24 1 0 -0.779931 -2.329514 -2.531908 25 6 0 -1.055848 0.405924 1.652025 26 6 0 0.097118 1.150305 1.914818 27 6 0 0.369515 1.611157 3.197412 28 6 0 -0.514335 1.345480 4.238369 29 6 0 -1.670174 0.616648 3.984549 30 6 0 -1.937568 0.145410 2.701651 31 1 0 -2.849904 -0.409691 2.528013 32 1 0 -2.372154 0.413697 4.785106 33 1 0 -0.306146 1.708899 5.237608 34 1 0 1.270877 2.184146 3.380071 35 1 0 0.785826 1.383106 1.112597 36 6 0 -1.714253 1.540096 -0.793508 37 6 0 -1.242055 2.017190 -2.021261 38 6 0 -1.616110 3.271145 -2.502193 39 6 0 -2.474133 4.078918 -1.767051 40 6 0 -2.957379 3.620127 -0.545468 41 6 0 -2.580576 2.369074 -0.071515 42 1 0 -2.973937 2.040893 0.882985 43 1 0 -3.627141 4.237882 0.041963 44 1 0 -2.762321 5.055410 -2.138641 45 1 0 -1.229930 3.614222 -3.455506 46 1 0 -0.572869 1.407041 -2.609681 47 6 0 -3.032766 -0.875485 -0.320649 48 6 0 -3.859373 -0.426708 -1.353728 49 6 0 -5.113796 -0.993351 -1.565629 50 6 0 -5.578142 -2.000865 -0.730446 51 6 0 -4.767355 -2.459235 0.304083 52 6 0 -3.501324 -1.918659 0.489102 53 1 0 -2.875929 -2.322052 1.274418 54 1 0 -5.115330 -3.248778 0.959974 55 1 0 -6.559998 -2.432046 -0.886097 56 1 0 -5.729785 -0.635820 -2.382377 57 1 0 -3.529126 0.373054 -2.001679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1761205 0.0808287 0.0754275 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 3776.4701004217 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.73D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999935 0.006703 0.008149 -0.004328 Ang= 1.31 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. SCF Done: E(RB3LYP) = -4073.66703194 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0021 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 -0.000034134 -0.000294043 -0.000162592 2 8 0.000321287 -0.000778732 0.001064924 3 6 0.001100688 -0.000160928 -0.000534552 4 6 0.000222282 0.000444525 -0.000173835 5 6 -0.000035188 0.000016542 0.000223216 6 1 -0.000023819 -0.000013909 0.000178195 7 1 -0.000122729 -0.000136113 0.000053512 8 1 -0.000037235 -0.000014336 0.000024677 9 1 0.000088456 -0.000083626 -0.000137860 10 6 -0.003445446 0.000744682 0.001496091 11 6 0.000921403 0.000121457 -0.000825418 12 6 0.001160962 -0.000526332 0.000255744 13 6 -0.001620547 -0.000077975 0.000576732 14 6 0.000858805 0.000933194 -0.000817059 15 6 0.000950193 -0.000358131 -0.000802486 16 1 0.000350782 -0.000489893 0.000001229 17 1 -0.000043617 -0.000025521 -0.000019953 18 1 -0.000057243 -0.000100611 -0.000125079 19 35 -0.000103378 -0.000017229 -0.000021811 20 1 -0.000350683 0.000301760 -0.000767555 21 6 0.000101986 0.000189999 0.000261982 22 1 -0.000016307 0.000010078 0.000015891 23 1 -0.000337061 0.000198432 -0.000079705 24 1 -0.000048715 -0.000070736 -0.000016296 25 6 -0.000244684 0.000001273 -0.000044365 26 6 0.000164643 0.000165297 -0.000069057 27 6 0.000061633 -0.000059764 -0.000065554 28 6 -0.000029316 -0.000016363 -0.000013626 29 6 -0.000017049 -0.000006017 0.000018608 30 6 0.000110930 -0.000021265 0.000017331 31 1 -0.000100994 -0.000147176 0.000001210 32 1 -0.000010511 -0.000005576 0.000003423 33 1 0.000008296 -0.000006944 -0.000005429 34 1 0.000008149 -0.000002645 0.000008261 35 1 -0.000030716 0.000134763 0.000390708 36 6 0.000095321 -0.000053488 0.000142317 37 6 0.000046466 -0.000030125 0.000013866 38 6 -0.000030115 0.000020815 -0.000023673 39 6 -0.000001395 -0.000011844 0.000012409 40 6 0.000005385 0.000009065 0.000006361 41 6 0.000041131 -0.000017557 -0.000034919 42 1 0.000013905 -0.000015130 -0.000009629 43 1 0.000001344 0.000006012 -0.000000510 44 1 -0.000002956 0.000007475 -0.000004576 45 1 0.000002316 0.000000435 -0.000000983 46 1 0.000009361 -0.000016663 -0.000017101 47 6 0.000001699 0.000031158 -0.000004949 48 6 0.000028628 0.000021518 -0.000013656 49 6 0.000002620 0.000006688 -0.000002649 50 6 -0.000011310 -0.000000491 -0.000006285 51 6 0.000001989 -0.000005285 0.000005834 52 6 0.000008789 0.000095713 -0.000014476 53 1 0.000052433 0.000089957 0.000029563 54 1 0.000001118 0.000001492 0.000002126 55 1 0.000002275 0.000001470 0.000006291 56 1 -0.000000074 0.000003416 0.000001184 57 1 0.000009944 0.000007233 0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445446 RMS 0.000423301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344340 RMS 0.000262990 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= -4.37D-04 DEPred=-6.66D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8805D-01 Trust test= 6.57D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.00325 0.00435 0.00465 Eigenvalues --- 0.00469 0.00480 0.00864 0.01193 0.01210 Eigenvalues --- 0.01323 0.01787 0.02108 0.02111 0.02131 Eigenvalues --- 0.02145 0.02151 0.02152 0.02156 0.02158 Eigenvalues --- 0.02168 0.02176 0.02177 0.02187 0.02189 Eigenvalues --- 0.02192 0.02197 0.02203 0.02207 0.02208 Eigenvalues --- 0.02211 0.02213 0.02213 0.02213 0.02214 Eigenvalues --- 0.02215 0.02217 0.02218 0.02221 0.02225 Eigenvalues --- 0.02231 0.02248 0.02271 0.02317 0.02514 Eigenvalues --- 0.03634 0.04176 0.04541 0.05363 0.05390 Eigenvalues --- 0.05551 0.05597 0.05624 0.05865 0.07622 Eigenvalues --- 0.09437 0.09452 0.09807 0.12863 0.13924 Eigenvalues --- 0.14366 0.14842 0.15430 0.15997 0.15998 Eigenvalues --- 0.15998 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 0.16000 Eigenvalues --- 0.16000 0.16034 0.17205 0.18020 0.18323 Eigenvalues --- 0.20949 0.21977 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22002 0.22196 0.23332 Eigenvalues --- 0.23439 0.23457 0.23473 0.23539 0.24184 Eigenvalues --- 0.24927 0.24975 0.25000 0.25158 0.25854 Eigenvalues --- 0.29123 0.30209 0.30450 0.33857 0.34315 Eigenvalues --- 0.34514 0.34603 0.34616 0.34664 0.34750 Eigenvalues --- 0.34785 0.34883 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35549 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35602 0.35643 0.35759 Eigenvalues --- 0.35761 0.35830 0.35863 0.35877 0.35945 Eigenvalues --- 0.35994 0.42187 0.42224 0.42329 0.42395 Eigenvalues --- 0.42424 0.42556 0.42656 0.42994 0.45665 Eigenvalues --- 0.45961 0.46037 0.46400 0.46566 0.46588 Eigenvalues --- 0.46792 0.46943 0.46951 0.47061 0.47115 Eigenvalues --- 0.47288 0.47326 0.47409 0.47446 0.47821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.24827283D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73619 0.26381 Iteration 1 RMS(Cart)= 0.02966852 RMS(Int)= 0.00013638 Iteration 2 RMS(Cart)= 0.00030610 RMS(Int)= 0.00005510 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19318 0.00021 -0.00030 0.00032 0.00002 3.19320 R2 3.79379 -0.00008 -0.00015 0.00045 0.00030 3.79409 R3 3.50689 -0.00015 -0.00016 -0.00027 -0.00043 3.50646 R4 3.63626 -0.00019 0.00022 -0.00109 -0.00087 3.63539 R5 3.54483 0.00020 -0.00000 0.00074 0.00073 3.54556 R6 2.75266 -0.00070 0.00008 -0.00176 -0.00167 2.75098 R7 2.91525 -0.00049 -0.00006 -0.00063 -0.00067 2.91458 R8 2.87997 -0.00134 -0.00073 -0.00235 -0.00308 2.87689 R9 2.89769 0.00030 -0.00001 0.00080 0.00079 2.89848 R10 2.87529 -0.00014 0.00004 -0.00042 -0.00038 2.87491 R11 2.06088 0.00001 -0.00001 0.00003 0.00002 2.06090 R12 2.06824 0.00005 -0.00006 0.00020 0.00014 2.06838 R13 2.06016 0.00018 0.00004 0.00034 0.00038 2.06054 R14 2.06475 -0.00003 -0.00001 -0.00005 -0.00006 2.06469 R15 2.63971 -0.00133 0.00102 -0.00373 -0.00275 2.63696 R16 2.63908 0.00083 -0.00127 0.00316 0.00185 2.64093 R17 2.62137 0.00028 -0.00111 0.00193 0.00083 2.62219 R18 2.03894 0.00058 0.00120 -0.00047 0.00073 2.03967 R19 2.62047 -0.00078 0.00040 -0.00182 -0.00137 2.61909 R20 3.63249 0.00008 0.00002 0.00031 0.00033 3.63281 R21 2.62647 0.00121 -0.00025 0.00236 0.00215 2.62863 R22 2.04349 -0.00002 -0.00000 -0.00004 -0.00004 2.04345 R23 2.62519 -0.00047 0.00122 -0.00241 -0.00119 2.62400 R24 2.04782 -0.00004 0.00003 -0.00013 -0.00011 2.04772 R25 2.04658 -0.00004 -0.00112 0.00150 0.00039 2.04697 R26 2.06301 0.00002 0.00000 0.00005 0.00005 2.06306 R27 2.06315 -0.00033 -0.00017 -0.00049 -0.00066 2.06249 R28 2.06327 -0.00003 -0.00001 -0.00006 -0.00006 2.06321 R29 2.64055 -0.00012 -0.00009 -0.00007 -0.00016 2.64039 R30 2.63684 -0.00000 -0.00004 0.00005 0.00001 2.63685 R31 2.62640 0.00008 0.00003 0.00008 0.00011 2.62651 R32 2.04586 0.00039 0.00019 0.00057 0.00076 2.04662 R33 2.62894 -0.00000 -0.00001 0.00001 -0.00000 2.62894 R34 2.04766 0.00000 0.00005 -0.00006 -0.00001 2.04765 R35 2.62637 0.00001 -0.00002 0.00005 0.00003 2.62640 R36 2.04745 0.00001 -0.00000 0.00002 0.00002 2.04747 R37 2.63167 0.00003 0.00002 0.00003 0.00005 2.63172 R38 2.04829 -0.00001 -0.00002 0.00001 -0.00000 2.04829 R39 2.04461 -0.00015 -0.00002 -0.00029 -0.00030 2.04431 R40 2.64425 -0.00005 0.00002 -0.00012 -0.00009 2.64415 R41 2.64494 -0.00000 -0.00000 -0.00000 -0.00000 2.64493 R42 2.63454 0.00003 0.00004 0.00000 0.00004 2.63458 R43 2.04084 -0.00001 0.00002 -0.00006 -0.00004 2.04081 R44 2.62470 0.00001 0.00002 -0.00002 0.00000 2.62470 R45 2.04897 -0.00000 0.00002 -0.00004 -0.00001 2.04896 R46 2.62956 0.00001 -0.00000 0.00002 0.00001 2.62957 R47 2.04813 0.00000 0.00001 0.00000 0.00001 2.04813 R48 2.62648 -0.00000 0.00003 -0.00005 -0.00002 2.62646 R49 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R50 2.04711 0.00002 -0.00001 0.00005 0.00004 2.04716 R51 2.64017 0.00003 0.00001 0.00004 0.00005 2.64022 R52 2.64795 0.00007 0.00002 0.00008 0.00011 2.64805 R53 2.63179 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R54 2.04276 -0.00000 -0.00000 -0.00001 -0.00001 2.04275 R55 2.62409 -0.00004 -0.00000 -0.00006 -0.00006 2.62403 R56 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R57 2.63054 -0.00002 -0.00000 -0.00003 -0.00003 2.63051 R58 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 R59 2.62481 0.00000 -0.00001 0.00003 0.00001 2.62482 R60 2.04812 -0.00000 -0.00001 0.00001 0.00000 2.04812 R61 2.04455 -0.00004 0.00001 -0.00009 -0.00008 2.04446 A1 1.29705 0.00002 0.00024 0.00019 0.00042 1.29747 A2 2.07798 -0.00049 -0.00084 -0.00248 -0.00333 2.07465 A3 1.52685 -0.00000 -0.00025 -0.00040 -0.00064 1.52621 A4 2.26412 0.00009 0.00045 -0.00015 0.00030 2.26442 A5 1.69911 -0.00009 -0.00010 0.00015 0.00005 1.69916 A6 2.81833 0.00001 0.00003 -0.00022 -0.00019 2.81813 A7 1.64931 0.00003 0.00024 -0.00024 0.00001 1.64932 A8 1.64844 -0.00000 -0.00028 -0.00063 -0.00091 1.64753 A9 1.93485 0.00041 0.00045 0.00270 0.00315 1.93799 A10 1.65062 -0.00006 0.00003 0.00028 0.00031 1.65094 A11 1.78239 -0.00030 -0.00011 -0.00027 -0.00039 1.78201 A12 1.69345 0.00053 0.00020 0.00148 0.00166 1.69511 A13 1.92912 -0.00084 -0.00307 -0.00630 -0.00937 1.91975 A14 1.87944 -0.00020 -0.00015 0.00008 -0.00007 1.87937 A15 2.05289 -0.00067 0.00035 -0.00362 -0.00330 2.04959 A16 1.97269 0.00005 0.00089 0.00323 0.00412 1.97681 A17 1.91787 0.00101 0.00128 0.00432 0.00560 1.92347 A18 1.50629 -0.00024 -0.00010 -0.00064 -0.00075 1.50554 A19 2.10833 -0.00001 -0.00015 -0.00071 -0.00086 2.10747 A20 1.91646 0.00028 0.00009 0.00232 0.00241 1.91886 A21 2.08796 -0.00020 -0.00048 -0.00408 -0.00456 2.08340 A22 1.91009 0.00027 0.00054 0.00209 0.00263 1.91272 A23 1.90189 -0.00006 0.00013 0.00112 0.00125 1.90314 A24 1.94785 -0.00009 0.00021 -0.00074 -0.00053 1.94732 A25 1.96747 -0.00008 -0.00007 -0.00053 -0.00060 1.96687 A26 1.93070 0.00004 0.00005 0.00037 0.00042 1.93112 A27 1.87609 0.00004 -0.00009 -0.00014 -0.00023 1.87585 A28 1.86660 0.00009 -0.00010 0.00106 0.00096 1.86756 A29 1.87034 0.00002 -0.00001 0.00008 0.00006 1.87040 A30 2.11118 -0.00082 -0.00582 0.00578 0.00040 2.11158 A31 2.10269 0.00029 0.00574 -0.00730 -0.00115 2.10154 A32 2.06749 0.00056 0.00037 0.00118 0.00178 2.06927 A33 2.09202 0.00000 0.00077 -0.00129 -0.00060 2.09143 A34 2.09170 -0.00059 0.00333 -0.00745 -0.00407 2.08764 A35 2.09932 0.00059 -0.00407 0.00867 0.00467 2.10399 A36 2.12769 -0.00001 -0.00076 0.00090 0.00014 2.12783 A37 2.07673 -0.00012 0.00021 -0.00060 -0.00039 2.07634 A38 2.07875 0.00014 0.00056 -0.00030 0.00026 2.07901 A39 2.06206 0.00008 0.00005 0.00034 0.00044 2.06250 A40 2.10925 -0.00012 -0.00052 0.00021 -0.00034 2.10891 A41 2.11178 0.00004 0.00050 -0.00049 -0.00001 2.11177 A42 2.10659 -0.00012 0.00077 -0.00115 -0.00039 2.10621 A43 2.08473 0.00004 -0.00044 0.00056 0.00012 2.08485 A44 2.09186 0.00008 -0.00033 0.00060 0.00027 2.09212 A45 2.11004 -0.00050 -0.00110 0.00016 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0.00000 0.00020 -0.00025 -0.00005 3.13749 D139 -3.14056 0.00000 -0.00041 0.00066 0.00025 -3.14032 D140 -0.00132 0.00000 -0.00010 0.00030 0.00019 -0.00113 D141 0.00179 -0.00000 0.00003 -0.00006 -0.00003 0.00176 D142 3.14046 0.00000 0.00024 -0.00032 -0.00008 3.14037 D143 -3.13745 -0.00000 -0.00028 0.00030 0.00002 -3.13743 D144 0.00121 -0.00000 -0.00007 0.00004 -0.00003 0.00118 D145 0.00143 -0.00000 0.00005 -0.00021 -0.00016 0.00127 D146 3.14146 -0.00000 0.00017 -0.00031 -0.00014 3.14132 D147 -3.13725 -0.00001 -0.00016 0.00005 -0.00011 -3.13736 D148 0.00278 -0.00000 -0.00004 -0.00005 -0.00009 0.00269 D149 3.07395 -0.00000 -0.00026 -0.00048 -0.00074 3.07321 D150 -0.06979 -0.00001 -0.00011 -0.00093 -0.00104 -0.07083 D151 0.00734 0.00003 0.00015 0.00122 0.00136 0.00871 D152 -3.13639 0.00002 0.00030 0.00077 0.00107 -3.13533 D153 -3.10770 0.00002 0.00029 0.00060 0.00088 -3.10682 D154 0.03085 -0.00002 -0.00006 -0.00018 -0.00024 0.03061 D155 -0.04008 -0.00002 -0.00011 -0.00114 -0.00125 -0.04133 D156 3.09847 -0.00006 -0.00046 -0.00191 -0.00237 3.09610 D157 0.02409 -0.00001 -0.00007 -0.00048 -0.00056 0.02353 D158 -3.12731 -0.00001 0.00005 -0.00046 -0.00040 -3.12771 D159 -3.11538 -0.00000 -0.00022 -0.00004 -0.00026 -3.11564 D160 0.01641 -0.00000 -0.00009 -0.00001 -0.00011 0.01630 D161 -0.02314 -0.00001 -0.00003 -0.00038 -0.00041 -0.02355 D162 3.12599 0.00001 0.00013 0.00012 0.00025 3.12623 D163 3.12832 -0.00001 -0.00016 -0.00040 -0.00056 3.12776 D164 -0.00573 0.00000 -0.00000 0.00009 0.00009 -0.00564 D165 -0.00923 0.00001 0.00007 0.00046 0.00053 -0.00870 D166 -3.13585 0.00002 0.00025 0.00062 0.00087 -3.13498 D167 3.12484 -0.00000 -0.00010 -0.00003 -0.00013 3.12471 D168 -0.00179 0.00001 0.00009 0.00013 0.00021 -0.00157 D169 0.04151 0.00001 0.00001 0.00032 0.00032 0.04183 D170 -3.09709 0.00004 0.00035 0.00108 0.00143 -3.09566 D171 -3.11498 -0.00001 -0.00017 0.00016 -0.00002 -3.11500 D172 0.02960 0.00003 0.00017 0.00092 0.00109 0.03069 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.131116 0.001800 NO RMS Displacement 0.029757 0.001200 NO Predicted change in Energy=-1.134963D-04 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 -1.297737 -0.203003 -0.090348 2 8 0 0.010622 -0.230857 -1.159340 3 6 0 0.499851 -1.593509 -1.007475 4 6 0 -0.473158 -2.022656 0.109605 5 6 0 0.083998 -2.481243 1.448910 6 1 0 0.594378 -3.445729 1.363491 7 1 0 0.794074 -1.771515 1.874380 8 1 0 -0.720240 -2.608755 2.177394 9 1 0 -1.154770 -2.783851 -0.271651 10 6 0 1.985678 -1.579229 -0.676174 11 6 0 2.698757 -0.380868 -0.624831 12 6 0 4.059494 -0.398451 -0.353663 13 6 0 4.747547 -1.581270 -0.133618 14 6 0 4.037267 -2.775626 -0.196268 15 6 0 2.675461 -2.776616 -0.467537 16 1 0 2.149001 -3.722056 -0.515749 17 1 0 4.555510 -3.712994 -0.032047 18 1 0 5.808165 -1.574518 0.076982 19 35 0 5.017564 1.266960 -0.289353 20 1 0 2.188801 0.551675 -0.812723 21 6 0 0.259837 -2.325161 -2.333991 22 1 0 0.818711 -1.846576 -3.140512 23 1 0 0.576052 -3.367809 -2.270005 24 1 0 -0.802465 -2.304444 -2.585220 25 6 0 -1.020096 0.376187 1.650481 26 6 0 0.155009 1.087958 1.904982 27 6 0 0.458105 1.525112 3.189047 28 6 0 -0.416825 1.268539 4.239776 29 6 0 -1.594102 0.571796 3.994426 30 6 0 -1.891990 0.123174 2.710110 31 1 0 -2.820379 -0.406664 2.543788 32 1 0 -2.288996 0.376197 4.802952 33 1 0 -0.184806 1.613759 5.240230 34 1 0 1.376492 2.072539 3.365138 35 1 0 0.837919 1.312726 1.095009 36 6 0 -1.702368 1.551846 -0.766856 37 6 0 -1.239889 2.042779 -1.992796 38 6 0 -1.606352 3.307892 -2.449819 39 6 0 -2.446592 4.113225 -1.691814 40 6 0 -2.919750 3.640805 -0.471469 41 6 0 -2.550661 2.378694 -0.021398 42 1 0 -2.935677 2.040010 0.932863 43 1 0 -3.575538 4.256496 0.133627 44 1 0 -2.728786 5.098334 -2.044805 45 1 0 -1.228040 3.661620 -3.402385 46 1 0 -0.584402 1.434755 -2.598544 47 6 0 -3.042627 -0.855765 -0.312832 48 6 0 -3.882827 -0.370304 -1.318021 49 6 0 -5.146102 -0.919194 -1.523963 50 6 0 -5.605348 -1.946348 -0.710215 51 6 0 -4.780743 -2.442184 0.295695 52 6 0 -3.506636 -1.918519 0.473843 53 1 0 -2.871071 -2.351523 1.234788 54 1 0 -5.124352 -3.247871 0.934021 55 1 0 -6.593742 -2.364123 -0.860958 56 1 0 -5.772773 -0.532582 -2.319054 57 1 0 -3.556365 0.444807 -1.948521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766968 0.0814880 0.0759096 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 3782.2353681038 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.56D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.76D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 -0.007397 -0.003398 0.002279 Ang= -0.97 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. SCF Done: E(RB3LYP) = -4073.66711330 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0021 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 -0.000253016 0.000090050 -0.000210490 2 8 -0.000047454 0.000033123 -0.000155328 3 6 0.000175401 -0.000023009 0.000029473 4 6 -0.000049119 -0.000042904 0.000176594 5 6 0.000120639 -0.000054024 -0.000175987 6 1 -0.000053981 -0.000049756 -0.000111733 7 1 0.000055996 0.000070496 -0.000036630 8 1 0.000024059 -0.000010571 -0.000033075 9 1 -0.000046405 -0.000051084 0.000063526 10 6 -0.000482348 0.000213790 0.000498010 11 6 0.000485482 0.000276467 -0.000039501 12 6 0.000584622 -0.000253881 0.000255697 13 6 -0.000779907 -0.000225782 -0.000018467 14 6 0.000267946 0.000407066 -0.000291755 15 6 0.000530314 0.000019651 0.000195895 16 1 -0.000195475 -0.000113692 0.000000714 17 1 -0.000032375 -0.000060960 0.000038128 18 1 -0.000035141 -0.000001008 0.000010222 19 35 -0.000088861 -0.000007623 -0.000026693 20 1 -0.000154645 -0.000017740 -0.000120729 21 6 0.000033567 -0.000229556 0.000114940 22 1 -0.000006231 -0.000019281 -0.000011159 23 1 0.000012634 -0.000022682 0.000014010 24 1 -0.000055714 -0.000076216 -0.000075742 25 6 0.000156445 -0.000035290 0.000072653 26 6 -0.000047490 0.000040029 0.000081829 27 6 -0.000046869 -0.000008296 -0.000049626 28 6 0.000013409 -0.000002589 0.000006182 29 6 0.000012484 -0.000011169 0.000003292 30 6 -0.000042024 0.000050241 0.000103440 31 1 0.000155256 0.000234379 -0.000015135 32 1 0.000001991 -0.000000665 0.000005313 33 1 0.000005228 0.000001831 -0.000004968 34 1 0.000000445 -0.000003620 0.000003304 35 1 0.000015207 -0.000012382 -0.000052034 36 6 0.000001391 -0.000052243 0.000016962 37 6 -0.000003123 -0.000026173 -0.000018056 38 6 -0.000020829 -0.000021206 -0.000005176 39 6 -0.000010028 0.000009275 0.000010148 40 6 -0.000000950 -0.000022711 -0.000018594 41 6 -0.000057609 -0.000069940 0.000031621 42 1 -0.000009146 0.000006561 0.000013536 43 1 -0.000007971 0.000006354 0.000000641 44 1 -0.000000005 0.000010297 -0.000003561 45 1 -0.000003937 0.000004660 0.000000284 46 1 -0.000001129 0.000028442 -0.000025647 47 6 0.000021720 0.000072565 0.000105555 48 6 -0.000072545 0.000113668 -0.000079005 49 6 -0.000004078 0.000001139 -0.000015252 50 6 0.000006703 0.000011135 0.000013233 51 6 -0.000004135 -0.000031737 -0.000014304 52 6 -0.000095677 -0.000091304 -0.000115481 53 1 -0.000088255 -0.000130657 -0.000113432 54 1 -0.000000267 -0.000006441 0.000005799 55 1 0.000004754 0.000002747 -0.000000575 56 1 0.000002162 0.000002117 0.000009043 57 1 0.000108887 0.000080110 -0.000041906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779907 RMS 0.000140893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608512 RMS 0.000114469 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= -8.14D-05 DEPred=-1.13D-04 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 8.4853D-01 2.9422D-01 Trust test= 7.17D-01 RLast= 9.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00266 0.00326 0.00441 0.00463 Eigenvalues --- 0.00478 0.00525 0.00853 0.01194 0.01221 Eigenvalues --- 0.01323 0.01768 0.02105 0.02108 0.02128 Eigenvalues --- 0.02132 0.02146 0.02156 0.02158 0.02163 Eigenvalues --- 0.02176 0.02177 0.02179 0.02189 0.02191 Eigenvalues --- 0.02197 0.02202 0.02204 0.02207 0.02211 Eigenvalues --- 0.02212 0.02213 0.02213 0.02214 0.02214 Eigenvalues --- 0.02215 0.02217 0.02218 0.02221 0.02225 Eigenvalues --- 0.02237 0.02248 0.02267 0.02282 0.02515 Eigenvalues --- 0.03720 0.04262 0.04408 0.05366 0.05401 Eigenvalues --- 0.05538 0.05596 0.05627 0.05842 0.07559 Eigenvalues --- 0.09430 0.09741 0.10028 0.12889 0.13875 Eigenvalues --- 0.14226 0.14422 0.15474 0.15997 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 --- 0.16018 0.16083 0.17204 0.18288 0.18482 Eigenvalues --- 0.20930 0.21994 0.21995 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22005 0.22193 0.23295 Eigenvalues --- 0.23443 0.23458 0.23519 0.23528 0.24392 Eigenvalues --- 0.24966 0.24978 0.25065 0.25200 0.27062 Eigenvalues --- 0.29243 0.30191 0.30818 0.33927 0.34331 Eigenvalues --- 0.34516 0.34603 0.34617 0.34659 0.34753 Eigenvalues --- 0.34818 0.34875 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35548 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35602 0.35649 0.35759 Eigenvalues --- 0.35815 0.35830 0.35864 0.35910 0.35988 Eigenvalues --- 0.36003 0.41907 0.42188 0.42225 0.42330 Eigenvalues --- 0.42406 0.42427 0.42574 0.42954 0.44442 Eigenvalues --- 0.45961 0.46042 0.46404 0.46566 0.46593 Eigenvalues --- 0.46793 0.46828 0.46945 0.47060 0.47115 Eigenvalues --- 0.47288 0.47326 0.47361 0.47409 0.47754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.01199556D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.03064 0.60073 0.42991 Iteration 1 RMS(Cart)= 0.01972504 RMS(Int)= 0.00020043 Iteration 2 RMS(Cart)= 0.00031045 RMS(Int)= 0.00007306 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19320 0.00000 -0.00050 0.00068 0.00018 3.19339 R2 3.79409 0.00025 -0.00055 0.00141 0.00086 3.79495 R3 3.50646 -0.00030 0.00018 -0.00102 -0.00084 3.50562 R4 3.63539 0.00010 0.00126 -0.00123 0.00003 3.63542 R5 3.54556 0.00016 -0.00076 0.00137 0.00061 3.54617 R6 2.75098 0.00018 0.00186 -0.00203 -0.00017 2.75081 R7 2.91458 0.00035 0.00060 -0.00026 0.00034 2.91492 R8 2.87689 0.00014 0.00199 -0.00250 -0.00051 2.87637 R9 2.89848 -0.00029 -0.00083 0.00051 -0.00031 2.89816 R10 2.87491 0.00021 0.00046 -0.00019 0.00027 2.87518 R11 2.06090 -0.00008 -0.00004 -0.00008 -0.00012 2.06078 R12 2.06838 -0.00010 -0.00024 0.00014 -0.00011 2.06827 R13 2.06054 -0.00009 -0.00032 0.00027 -0.00005 2.06049 R14 2.06469 0.00004 0.00005 -0.00001 0.00004 2.06473 R15 2.63696 -0.00034 0.00451 -0.00577 -0.00132 2.63564 R16 2.64093 0.00030 -0.00398 0.00504 0.00101 2.64194 R17 2.62219 0.00013 -0.00266 0.00313 0.00047 2.62266 R18 2.03967 0.00018 0.00121 -0.00088 0.00033 2.04000 R19 2.61909 -0.00055 0.00207 -0.00318 -0.00105 2.61804 R20 3.63281 0.00006 -0.00030 0.00058 0.00027 3.63309 R21 2.62863 0.00049 -0.00263 0.00378 0.00121 2.62984 R22 2.04345 -0.00000 0.00004 -0.00005 -0.00001 2.04343 R23 2.62400 -0.00006 0.00321 -0.00372 -0.00051 2.62349 R24 2.04772 -0.00001 0.00015 -0.00020 -0.00005 2.04767 R25 2.04697 -0.00021 -0.00222 0.00214 -0.00008 2.04689 R26 2.06306 -0.00001 -0.00005 0.00005 0.00000 2.06306 R27 2.06249 0.00001 0.00041 -0.00055 -0.00014 2.06235 R28 2.06321 0.00000 0.00005 -0.00007 -0.00001 2.06319 R29 2.64039 -0.00003 0.00002 -0.00009 -0.00007 2.64032 R30 2.63685 -0.00014 -0.00007 -0.00009 -0.00016 2.63669 R31 2.62651 0.00004 -0.00006 0.00015 0.00008 2.62659 R32 2.04662 -0.00005 -0.00047 0.00057 0.00010 2.04673 R33 2.62894 0.00005 -0.00001 0.00007 0.00006 2.62900 R34 2.04765 0.00000 0.00010 -0.00010 -0.00000 2.04764 R35 2.62640 0.00003 -0.00007 0.00011 0.00005 2.62645 R36 2.04747 0.00000 -0.00003 0.00003 0.00001 2.04748 R37 2.63172 -0.00001 -0.00002 0.00002 -0.00000 2.63172 R38 2.04829 -0.00000 -0.00003 0.00002 -0.00001 2.04828 R39 2.04431 0.00024 0.00028 -0.00001 0.00027 2.04458 R40 2.64415 -0.00001 0.00014 -0.00018 -0.00004 2.64411 R41 2.64493 0.00004 -0.00000 0.00005 0.00005 2.64498 R42 2.63458 0.00003 0.00002 0.00002 0.00004 2.63462 R43 2.04081 -0.00002 0.00007 -0.00011 -0.00004 2.04077 R44 2.62470 -0.00001 0.00004 -0.00005 -0.00002 2.62469 R45 2.04896 0.00000 0.00005 -0.00005 -0.00000 2.04896 R46 2.62957 -0.00000 -0.00002 0.00002 0.00000 2.62957 R47 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R48 2.62646 0.00001 0.00007 -0.00007 0.00000 2.62646 R49 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04866 R50 2.04716 -0.00002 -0.00006 0.00004 -0.00001 2.04714 R51 2.64022 0.00015 -0.00004 0.00023 0.00019 2.64041 R52 2.64805 -0.00001 -0.00007 0.00008 0.00001 2.64806 R53 2.63178 0.00001 -0.00000 0.00002 0.00002 2.63180 R54 2.04275 -0.00011 0.00000 -0.00017 -0.00017 2.04258 R55 2.62403 -0.00000 0.00006 -0.00007 -0.00001 2.62401 R56 2.04785 0.00000 -0.00000 0.00001 0.00000 2.04785 R57 2.63051 -0.00001 0.00003 -0.00005 -0.00001 2.63049 R58 2.04770 0.00000 -0.00000 0.00001 0.00000 2.04771 R59 2.62482 -0.00003 -0.00004 0.00000 -0.00003 2.62479 R60 2.04812 -0.00000 -0.00002 0.00001 -0.00000 2.04811 R61 2.04446 0.00004 0.00010 -0.00007 0.00004 2.04450 A1 1.29747 -0.00005 -0.00005 -0.00029 -0.00033 1.29714 A2 2.07465 0.00014 0.00205 -0.00254 -0.00049 2.07416 A3 1.52621 -0.00000 0.00026 -0.00005 0.00021 1.52641 A4 2.26442 0.00016 0.00042 0.00094 0.00136 2.26578 A5 1.69916 -0.00005 -0.00022 -0.00041 -0.00063 1.69853 A6 2.81813 -0.00005 0.00024 -0.00029 -0.00004 2.81809 A7 1.64932 0.00005 0.00039 -0.00041 -0.00002 1.64930 A8 1.64753 0.00010 0.00048 -0.00030 0.00019 1.64771 A9 1.93799 -0.00032 -0.00251 0.00149 -0.00102 1.93698 A10 1.65094 0.00004 -0.00027 0.00113 0.00086 1.65179 A11 1.78201 0.00020 0.00022 0.00039 0.00062 1.78263 A12 1.69511 -0.00020 -0.00139 0.00118 -0.00019 1.69492 A13 1.91975 0.00008 0.00466 -0.00637 -0.00171 1.91804 A14 1.87937 0.00009 -0.00018 -0.00034 -0.00052 1.87885 A15 2.04959 0.00035 0.00396 -0.00314 0.00084 2.05044 A16 1.97681 0.00006 -0.00280 0.00376 0.00096 1.97777 A17 1.92347 -0.00036 -0.00369 0.00394 0.00024 1.92371 A18 1.50554 0.00005 0.00061 -0.00049 0.00013 1.50567 A19 2.10747 -0.00009 0.00065 -0.00130 -0.00064 2.10683 A20 1.91886 -0.00001 -0.00234 0.00260 0.00026 1.91912 A21 2.08340 0.00013 0.00391 -0.00338 0.00054 2.08394 A22 1.91272 -0.00006 -0.00183 0.00185 0.00001 1.91273 A23 1.90314 -0.00002 -0.00108 0.00089 -0.00019 1.90295 A24 1.94732 0.00011 0.00089 -0.00066 0.00022 1.94754 A25 1.96687 0.00002 0.00050 -0.00057 -0.00007 1.96680 A26 1.93112 -0.00000 -0.00036 0.00038 0.00003 1.93115 A27 1.87585 -0.00004 0.00010 -0.00018 -0.00008 1.87577 A28 1.86756 -0.00007 -0.00116 0.00115 -0.00001 1.86756 A29 1.87040 -0.00002 -0.00009 -0.00002 -0.00011 1.87030 A30 2.11158 -0.00010 -0.00990 0.00987 0.00055 2.11213 A31 2.10154 0.00017 0.01053 -0.01173 -0.00065 2.10089 A32 2.06927 -0.00007 -0.00123 0.00117 0.00027 2.06954 A33 2.09143 0.00019 0.00187 -0.00167 0.00012 2.09155 A34 2.08764 -0.00010 0.00962 -0.01140 -0.00172 2.08592 A35 2.10399 -0.00008 -0.01144 0.01298 0.00162 2.10561 A36 2.12783 0.00001 -0.00138 0.00143 0.00006 2.12789 A37 2.07634 -0.00013 0.00074 -0.00111 -0.00037 2.07597 A38 2.07901 0.00012 0.00064 -0.00033 0.00031 2.07932 A39 2.06250 -0.00003 -0.00037 0.00032 0.00002 2.06252 A40 2.10891 -0.00002 -0.00050 0.00041 -0.00011 2.10880 A41 2.11177 0.00005 0.00082 -0.00071 0.00009 2.11186 A42 2.10621 0.00001 0.00165 -0.00175 -0.00010 2.10611 A43 2.08485 -0.00008 -0.00084 0.00061 -0.00023 2.08463 A44 2.09212 0.00008 -0.00082 0.00114 0.00033 2.09245 A45 2.10903 -0.00011 -0.00074 0.00051 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0.00014 -3.14018 D140 -0.00113 -0.00000 -0.00037 0.00043 0.00006 -0.00106 D141 0.00176 -0.00001 0.00008 -0.00029 -0.00021 0.00156 D142 3.14037 -0.00000 0.00047 -0.00064 -0.00017 3.14020 D143 -3.13743 -0.00001 -0.00048 0.00035 -0.00013 -3.13756 D144 0.00118 -0.00000 -0.00009 -0.00001 -0.00009 0.00109 D145 0.00127 -0.00000 0.00024 -0.00041 -0.00017 0.00110 D146 3.14132 -0.00000 0.00042 -0.00058 -0.00016 3.14115 D147 -3.13736 -0.00001 -0.00014 -0.00006 -0.00020 -3.13756 D148 0.00269 -0.00001 0.00003 -0.00023 -0.00020 0.00250 D149 3.07321 0.00001 0.00034 0.00122 0.00156 3.07476 D150 -0.07083 0.00007 0.00089 0.00198 0.00287 -0.06796 D151 0.00871 -0.00006 -0.00117 -0.00086 -0.00203 0.00668 D152 -3.13533 -0.00001 -0.00061 -0.00010 -0.00071 -3.13604 D153 -3.10682 -0.00007 -0.00044 -0.00150 -0.00195 -3.10877 D154 0.03061 0.00002 0.00015 -0.00029 -0.00014 0.03047 D155 -0.04133 0.00005 0.00110 0.00056 0.00166 -0.03967 D156 3.09610 0.00014 0.00170 0.00177 0.00347 3.09957 D157 0.02353 0.00003 0.00045 0.00055 0.00100 0.02453 D158 -3.12771 0.00003 0.00051 0.00045 0.00096 -3.12676 D159 -3.11564 -0.00003 -0.00010 -0.00021 -0.00030 -3.11594 D160 0.01630 -0.00002 -0.00004 -0.00030 -0.00035 0.01595 D161 -0.02355 0.00002 0.00037 0.00009 0.00045 -0.02310 D162 3.12623 -0.00001 -0.00004 -0.00020 -0.00024 3.12599 D163 3.12776 0.00001 0.00031 0.00019 0.00050 3.12825 D164 -0.00564 -0.00001 -0.00010 -0.00010 -0.00020 -0.00584 D165 -0.00870 -0.00003 -0.00044 -0.00038 -0.00082 -0.00951 D166 -3.13498 -0.00004 -0.00049 -0.00068 -0.00117 -3.13615 D167 3.12471 -0.00000 -0.00003 -0.00010 -0.00012 3.12459 D168 -0.00157 -0.00002 -0.00008 -0.00039 -0.00047 -0.00205 D169 0.04183 -0.00000 -0.00032 0.00006 -0.00026 0.04157 D170 -3.09566 -0.00009 -0.00090 -0.00113 -0.00204 -3.09770 D171 -3.11500 0.00001 -0.00027 0.00036 0.00009 -3.11491 D172 0.03069 -0.00008 -0.00085 -0.00084 -0.00169 0.02900 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.110568 0.001800 NO RMS Displacement 0.019741 0.001200 NO Predicted change in Energy=-4.247938D-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 -1.297305 -0.202789 -0.095344 2 8 0 0.008711 -0.233431 -1.167273 3 6 0 0.496250 -1.596743 -1.016785 4 6 0 -0.477524 -2.025612 0.099984 5 6 0 0.078280 -2.488299 1.438603 6 1 0 0.586625 -3.453647 1.351528 7 1 0 0.789727 -1.780985 1.865736 8 1 0 -0.726435 -2.615483 2.166650 9 1 0 -1.161289 -2.784178 -0.282477 10 6 0 1.981884 -1.582008 -0.685879 11 6 0 2.693297 -0.383792 -0.627428 12 6 0 4.053862 -0.401187 -0.354118 13 6 0 4.742712 -1.583795 -0.138988 14 6 0 4.033175 -2.779082 -0.206357 15 6 0 2.671928 -2.780179 -0.479041 16 1 0 2.146966 -3.726291 -0.529369 17 1 0 4.552111 -3.716370 -0.044047 18 1 0 5.802901 -1.576688 0.073713 19 35 0 5.009263 1.265492 -0.279431 20 1 0 2.180751 0.548486 -0.810529 21 6 0 0.256135 -2.325689 -2.344581 22 1 0 0.816062 -1.846340 -3.149917 23 1 0 0.570411 -3.368965 -2.282579 24 1 0 -0.806086 -2.302354 -2.595890 25 6 0 -1.012949 0.371972 1.645395 26 6 0 0.162027 1.084888 1.897069 27 6 0 0.469652 1.518287 3.181376 28 6 0 -0.400226 1.256140 4.234962 29 6 0 -1.577067 0.557656 3.992342 30 6 0 -1.879667 0.113057 2.707729 31 1 0 -2.807225 -0.419131 2.543342 32 1 0 -2.267818 0.357415 4.803274 33 1 0 -0.164510 1.598145 5.235659 34 1 0 1.387772 2.066807 3.355442 35 1 0 0.841073 1.313605 1.084882 36 6 0 -1.697535 1.554648 -0.767776 37 6 0 -1.242809 2.043516 -1.997411 38 6 0 -1.605292 3.311253 -2.450387 39 6 0 -2.433531 4.121457 -1.684419 40 6 0 -2.898523 3.651374 -0.460040 41 6 0 -2.533462 2.386638 -0.014065 42 1 0 -2.911775 2.049959 0.943572 43 1 0 -3.544777 4.270924 0.151345 44 1 0 -2.712678 5.108528 -2.034343 45 1 0 -1.233340 3.663149 -3.406130 46 1 0 -0.596841 1.431644 -2.609444 47 6 0 -3.045313 -0.850023 -0.312135 48 6 0 -3.875016 -0.390562 -1.338184 49 6 0 -5.141081 -0.936248 -1.535402 50 6 0 -5.614257 -1.932630 -0.691931 51 6 0 -4.801010 -2.401121 0.336079 52 6 0 -3.523978 -1.881960 0.506159 53 1 0 -2.898187 -2.293062 1.287116 54 1 0 -5.155899 -3.182037 0.998558 55 1 0 -6.604898 -2.347395 -0.836110 56 1 0 -5.758973 -0.571079 -2.347325 57 1 0 -3.537777 0.400653 -1.992836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767757 0.0816155 0.0760474 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 3783.2084257880 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.50D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.85D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000443 -0.000456 0.000786 Ang= -0.12 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. SCF Done: E(RB3LYP) = -4073.66709499 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 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 -0.000219642 0.000121776 -0.000009834 2 8 -0.000369966 0.000248467 -0.000372209 3 6 -0.000121558 -0.000016764 0.000073127 4 6 -0.000015782 -0.000116325 0.000008816 5 6 0.000046305 -0.000035018 -0.000124063 6 1 -0.000011444 -0.000008771 -0.000097515 7 1 0.000046736 0.000057472 -0.000004698 8 1 0.000061104 0.000045280 0.000021209 9 1 -0.000053738 0.000135178 -0.000208731 10 6 0.000515835 0.000125254 0.000117341 11 6 0.000183642 0.000206182 0.000030723 12 6 0.000176788 -0.000100483 0.000157130 13 6 -0.000261185 -0.000163355 -0.000158093 14 6 -0.000036509 0.000093269 -0.000084640 15 6 0.000329178 0.000014987 0.000329544 16 1 -0.000292506 0.000022538 -0.000063918 17 1 -0.000019341 -0.000049823 0.000043342 18 1 -0.000004145 0.000029360 0.000043256 19 35 -0.000056814 0.000009556 -0.000022344 20 1 -0.000085971 -0.000144742 0.000130037 21 6 0.000040727 -0.000177770 0.000009917 22 1 0.000002371 -0.000026040 -0.000017122 23 1 0.000063232 -0.000029017 0.000021355 24 1 -0.000010997 -0.000025957 -0.000045920 25 6 0.000206812 0.000035437 0.000016938 26 6 -0.000062551 0.000000564 0.000037916 27 6 -0.000003874 0.000013825 -0.000022300 28 6 0.000012662 -0.000003151 0.000006347 29 6 -0.000011354 -0.000011657 0.000016479 30 6 -0.000061929 -0.000136597 -0.000071248 31 1 -0.000177636 -0.000242867 0.000007132 32 1 -0.000006420 -0.000008193 -0.000001480 33 1 -0.000001713 0.000002525 -0.000000967 34 1 -0.000001915 -0.000004350 -0.000005376 35 1 0.000007528 -0.000023522 -0.000138295 36 6 0.000087711 0.000206362 -0.000123295 37 6 -0.000012799 0.000073879 -0.000044627 38 6 0.000028632 0.000001629 0.000016456 39 6 0.000010141 -0.000031639 -0.000013602 40 6 -0.000023462 0.000022488 0.000029565 41 6 0.000068710 0.000226624 -0.000087254 42 1 -0.000018315 0.000021188 0.000013276 43 1 0.000000489 -0.000001078 0.000002984 44 1 0.000001468 0.000004399 0.000002044 45 1 -0.000003600 0.000005895 0.000003787 46 1 0.000022183 -0.000011301 0.000049521 47 6 -0.000065272 -0.000087346 -0.000238639 48 6 0.000073767 -0.000274504 0.000149140 49 6 -0.000002165 -0.000005318 0.000070374 50 6 0.000010903 -0.000002544 -0.000034363 51 6 0.000009651 0.000052636 0.000056148 52 6 0.000084919 0.000017377 0.000227689 53 1 0.000183043 0.000108938 0.000202607 54 1 0.000003991 -0.000004436 0.000003020 55 1 -0.000011442 -0.000010121 -0.000001480 56 1 -0.000007806 -0.000008165 -0.000002127 57 1 -0.000246680 -0.000142230 0.000096921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515835 RMS 0.000115396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809067 RMS 0.000139178 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= 1.83D-05 DEPred=-4.25D-05 R=-4.31D-01 Trust test=-4.31D-01 RLast= 1.07D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.00325 0.00421 0.00445 0.00477 Eigenvalues --- 0.00485 0.00735 0.00919 0.01196 0.01314 Eigenvalues --- 0.01415 0.01755 0.02106 0.02111 0.02121 Eigenvalues --- 0.02132 0.02148 0.02156 0.02158 0.02166 Eigenvalues --- 0.02176 0.02177 0.02185 0.02189 0.02193 Eigenvalues --- 0.02197 0.02203 0.02207 0.02210 0.02211 Eigenvalues --- 0.02213 0.02213 0.02213 0.02214 0.02214 Eigenvalues --- 0.02217 0.02218 0.02221 0.02225 0.02229 Eigenvalues --- 0.02243 0.02249 0.02274 0.02309 0.02557 Eigenvalues --- 0.03692 0.04211 0.04365 0.05373 0.05523 Eigenvalues --- 0.05536 0.05602 0.05627 0.05870 0.07564 Eigenvalues --- 0.09423 0.09791 0.10195 0.12649 0.13291 Eigenvalues --- 0.13988 0.14565 0.15492 0.15998 0.15999 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 0.16018 Eigenvalues --- 0.16079 0.16104 0.17204 0.18323 0.18442 Eigenvalues --- 0.21146 0.21995 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.22005 0.22026 0.22268 0.23276 Eigenvalues --- 0.23458 0.23476 0.23523 0.23567 0.24222 Eigenvalues --- 0.24972 0.25009 0.25112 0.26177 0.28206 Eigenvalues --- 0.29259 0.30182 0.30621 0.34106 0.34345 Eigenvalues --- 0.34516 0.34603 0.34617 0.34640 0.34782 Eigenvalues --- 0.34815 0.34867 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35546 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35602 0.35667 0.35763 Eigenvalues --- 0.35830 0.35832 0.35844 0.35984 0.35989 Eigenvalues --- 0.36112 0.40359 0.42187 0.42250 0.42331 Eigenvalues --- 0.42427 0.42472 0.42716 0.42959 0.43785 Eigenvalues --- 0.45964 0.46050 0.46406 0.46566 0.46617 Eigenvalues --- 0.46793 0.46806 0.46946 0.47060 0.47116 Eigenvalues --- 0.47288 0.47326 0.47382 0.47410 0.47741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.54196229D-05. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15857 0.07852 0.45363 0.30928 Iteration 1 RMS(Cart)= 0.01322684 RMS(Int)= 0.00010061 Iteration 2 RMS(Cart)= 0.00014489 RMS(Int)= 0.00005011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19339 -0.00010 -0.00052 0.00060 0.00009 3.19347 R2 3.79495 0.00002 -0.00113 0.00157 0.00045 3.79540 R3 3.50562 0.00041 0.00085 -0.00074 0.00011 3.50573 R4 3.63542 -0.00011 0.00090 -0.00113 -0.00023 3.63519 R5 3.54617 -0.00060 -0.00107 0.00027 -0.00080 3.54537 R6 2.75081 0.00049 0.00152 -0.00087 0.00065 2.75146 R7 2.91492 0.00028 0.00016 0.00061 0.00077 2.91569 R8 2.87637 0.00038 0.00193 -0.00173 0.00019 2.87657 R9 2.89816 -0.00022 -0.00035 -0.00029 -0.00064 2.89752 R10 2.87518 0.00009 0.00011 0.00028 0.00039 2.87557 R11 2.06078 0.00014 0.00007 0.00001 0.00008 2.06086 R12 2.06827 -0.00005 -0.00009 -0.00008 -0.00017 2.06810 R13 2.06049 -0.00007 -0.00020 0.00005 -0.00015 2.06034 R14 2.06473 -0.00001 0.00000 0.00002 0.00002 2.06475 R15 2.63564 0.00007 0.00441 -0.00542 -0.00105 2.63459 R16 2.64194 0.00005 -0.00375 0.00470 0.00092 2.64286 R17 2.62266 0.00002 -0.00233 0.00274 0.00042 2.62308 R18 2.04000 0.00002 0.00057 -0.00027 0.00030 2.04031 R19 2.61804 -0.00027 0.00240 -0.00362 -0.00118 2.61686 R20 3.63309 0.00003 -0.00045 0.00077 0.00031 3.63340 R21 2.62984 0.00012 -0.00295 0.00407 0.00115 2.63099 R22 2.04343 0.00000 0.00004 -0.00004 -0.00000 2.04343 R23 2.62349 0.00005 0.00277 -0.00314 -0.00037 2.62311 R24 2.04767 0.00000 0.00015 -0.00019 -0.00004 2.04763 R25 2.04689 -0.00018 -0.00153 0.00122 -0.00031 2.04657 R26 2.06306 -0.00002 -0.00003 0.00001 -0.00003 2.06303 R27 2.06235 0.00006 0.00043 -0.00045 -0.00003 2.06232 R28 2.06319 0.00001 0.00005 -0.00005 0.00000 2.06320 R29 2.64032 0.00006 0.00008 -0.00008 0.00000 2.64032 R30 2.63669 0.00013 0.00008 -0.00009 -0.00001 2.63668 R31 2.62659 -0.00001 -0.00012 0.00018 0.00006 2.62666 R32 2.04673 -0.00014 -0.00044 0.00034 -0.00010 2.04662 R33 2.62900 -0.00010 -0.00006 0.00001 -0.00005 2.62894 R34 2.04764 0.00000 0.00007 -0.00007 0.00000 2.04764 R35 2.62645 -0.00009 -0.00009 0.00004 -0.00005 2.62640 R36 2.04748 -0.00000 -0.00003 0.00003 0.00000 2.04748 R37 2.63172 0.00002 -0.00001 0.00004 0.00002 2.63174 R38 2.04828 0.00000 -0.00001 0.00001 -0.00000 2.04827 R39 2.04458 -0.00025 -0.00002 -0.00005 -0.00006 2.04452 R40 2.64411 0.00001 0.00013 -0.00015 -0.00002 2.64409 R41 2.64498 -0.00002 -0.00004 0.00007 0.00002 2.64501 R42 2.63462 -0.00004 -0.00002 0.00002 -0.00000 2.63462 R43 2.04077 0.00005 0.00008 -0.00005 0.00003 2.04080 R44 2.62469 -0.00000 0.00004 -0.00006 -0.00002 2.62467 R45 2.04896 0.00001 0.00004 -0.00003 0.00001 2.04897 R46 2.62957 -0.00001 -0.00001 -0.00000 -0.00002 2.62956 R47 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04814 R48 2.62646 0.00002 0.00005 -0.00002 0.00003 2.62649 R49 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R50 2.04714 -0.00003 -0.00003 -0.00002 -0.00005 2.04710 R51 2.64041 -0.00032 -0.00019 0.00003 -0.00016 2.64025 R52 2.64806 -0.00014 -0.00006 -0.00008 -0.00014 2.64792 R53 2.63180 -0.00006 -0.00002 -0.00003 -0.00004 2.63176 R54 2.04258 0.00025 0.00014 0.00003 0.00017 2.04275 R55 2.62401 0.00008 0.00006 0.00001 0.00006 2.62408 R56 2.04785 -0.00000 -0.00001 0.00001 -0.00000 2.04785 R57 2.63049 0.00007 0.00004 0.00003 0.00006 2.63056 R58 2.04771 -0.00001 -0.00001 0.00000 -0.00001 2.04770 R59 2.62479 0.00002 0.00000 -0.00001 -0.00001 2.62478 R60 2.04811 0.00000 -0.00001 0.00001 -0.00000 2.04811 R61 2.04450 0.00003 0.00005 0.00003 0.00007 2.04457 A1 1.29714 0.00011 0.00023 -0.00030 -0.00006 1.29708 A2 2.07416 -0.00011 0.00196 -0.00265 -0.00069 2.07347 A3 1.52641 0.00006 0.00003 0.00038 0.00041 1.52682 A4 2.26578 -0.00029 -0.00085 0.00056 -0.00029 2.26549 A5 1.69853 -0.00010 0.00037 -0.00041 -0.00004 1.69849 A6 2.81809 0.00017 0.00021 -0.00011 0.00011 2.81820 A7 1.64930 -0.00002 0.00030 -0.00055 -0.00026 1.64904 A8 1.64771 -0.00002 0.00021 0.00060 0.00081 1.64852 A9 1.93698 0.00041 -0.00102 0.00198 0.00096 1.93794 A10 1.65179 -0.00016 -0.00092 -0.00008 -0.00100 1.65079 A11 1.78263 0.00001 -0.00035 0.00070 0.00037 1.78300 A12 1.69492 -0.00017 -0.00087 0.00039 -0.00047 1.69445 A13 1.91804 0.00024 0.00499 -0.00460 0.00039 1.91843 A14 1.87885 0.00006 0.00031 -0.00081 -0.00051 1.87835 A15 2.05044 0.00025 0.00221 -0.00059 0.00164 2.05208 A16 1.97777 0.00002 -0.00291 0.00297 0.00006 1.97783 A17 1.92371 -0.00035 -0.00298 0.00182 -0.00116 1.92255 A18 1.50567 0.00005 0.00035 -0.00018 0.00018 1.50585 A19 2.10683 0.00005 0.00103 -0.00126 -0.00023 2.10660 A20 1.91912 -0.00015 -0.00195 0.00081 -0.00115 1.91797 A21 2.08394 0.00009 0.00246 -0.00073 0.00173 2.08567 A22 1.91273 -0.00004 -0.00139 0.00164 0.00025 1.91298 A23 1.90295 -0.00001 -0.00064 -0.00002 -0.00066 1.90229 A24 1.94754 0.00006 0.00046 -0.00013 0.00033 1.94787 A25 1.96680 0.00002 0.00043 -0.00030 0.00013 1.96693 A26 1.93115 -0.00003 -0.00029 0.00017 -0.00012 1.93103 A27 1.87577 -0.00002 0.00014 -0.00017 -0.00003 1.87574 A28 1.86756 -0.00006 -0.00085 0.00044 -0.00041 1.86714 A29 1.87030 0.00002 0.00003 0.00004 0.00006 1.87036 A30 2.11213 0.00002 -0.00760 0.00771 0.00051 2.11264 A31 2.10089 0.00014 0.00815 -0.00886 -0.00034 2.10055 A32 2.06954 -0.00016 -0.00115 0.00081 -0.00011 2.06943 A33 2.09155 0.00015 0.00126 -0.00079 0.00041 2.09195 A34 2.08592 0.00014 0.00845 -0.00947 -0.00098 2.08494 A35 2.10561 -0.00029 -0.00969 0.01024 0.00060 2.10620 A36 2.12789 -0.00000 -0.00104 0.00104 0.00000 2.12789 A37 2.07597 -0.00010 0.00085 -0.00133 -0.00048 2.07549 A38 2.07932 0.00010 0.00019 0.00029 0.00048 2.07980 A39 2.06252 -0.00003 -0.00029 0.00015 -0.00009 2.06243 A40 2.10880 0.00002 -0.00026 0.00024 -0.00003 2.10878 A41 2.11186 0.00001 0.00051 -0.00038 0.00012 2.11198 A42 2.10611 0.00006 0.00128 -0.00124 0.00004 2.10615 A43 2.08463 -0.00010 -0.00041 -0.00006 -0.00047 2.08416 A44 2.09245 0.00004 -0.00087 0.00130 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-0.00001 -0.00029 0.00006 -0.00023 -0.00174 D138 3.13761 0.00000 0.00018 0.00003 0.00021 3.13782 D139 -3.14018 -0.00002 -0.00079 0.00037 -0.00042 -3.14059 D140 -0.00106 0.00000 -0.00032 0.00035 0.00002 -0.00104 D141 0.00156 0.00001 0.00023 0.00003 0.00027 0.00182 D142 3.14020 0.00002 0.00049 -0.00008 0.00041 3.14061 D143 -3.13756 -0.00000 -0.00024 0.00006 -0.00018 -3.13774 D144 0.00109 0.00000 0.00002 -0.00006 -0.00004 0.00105 D145 0.00110 0.00002 0.00032 0.00009 0.00041 0.00151 D146 3.14115 0.00001 0.00044 -0.00022 0.00023 3.14138 D147 -3.13756 0.00001 0.00007 0.00020 0.00027 -3.13729 D148 0.00250 0.00001 0.00019 -0.00010 0.00009 0.00258 D149 3.07476 -0.00004 -0.00105 -0.00004 -0.00109 3.07368 D150 -0.06796 -0.00013 -0.00175 -0.00010 -0.00185 -0.06981 D151 0.00668 0.00008 0.00084 -0.00008 0.00076 0.00744 D152 -3.13604 -0.00001 0.00014 -0.00014 -0.00000 -3.13604 D153 -3.10877 0.00012 0.00130 0.00006 0.00136 -3.10740 D154 0.03047 -0.00004 0.00023 -0.00036 -0.00013 0.03034 D155 -0.03967 -0.00005 -0.00058 0.00008 -0.00050 -0.04017 D156 3.09957 -0.00021 -0.00165 -0.00034 -0.00199 3.09758 D157 0.02453 -0.00004 -0.00050 0.00011 -0.00040 0.02414 D158 -3.12676 -0.00005 -0.00043 -0.00004 -0.00047 -3.12722 D159 -3.11594 0.00005 0.00019 0.00017 0.00036 -3.11559 D160 0.01595 0.00004 0.00026 0.00002 0.00029 0.01624 D161 -0.02310 -0.00002 -0.00011 -0.00013 -0.00024 -0.02334 D162 3.12599 0.00001 0.00017 -0.00011 0.00005 3.12605 D163 3.12825 -0.00001 -0.00018 0.00001 -0.00017 3.12809 D164 -0.00584 0.00002 0.00009 0.00003 0.00012 -0.00571 D165 -0.00951 0.00004 0.00036 0.00013 0.00049 -0.00902 D166 -3.13615 0.00006 0.00061 0.00003 0.00064 -3.13551 D167 3.12459 0.00001 0.00009 0.00011 0.00020 3.12479 D168 -0.00205 0.00003 0.00034 0.00001 0.00035 -0.00170 D169 0.04157 -0.00001 -0.00002 -0.00010 -0.00012 0.04145 D170 -3.09770 0.00014 0.00103 0.00031 0.00134 -3.09636 D171 -3.11491 -0.00003 -0.00027 0.00000 -0.00027 -3.11517 D172 0.02900 0.00013 0.00078 0.00041 0.00120 0.03020 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.069579 0.001800 NO RMS Displacement 0.013232 0.001200 NO Predicted change in Energy=-3.470546D-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 -1.297066 -0.203531 -0.092156 2 8 0 0.006887 -0.237045 -1.166581 3 6 0 0.496109 -1.599736 -1.012657 4 6 0 -0.475719 -2.025431 0.107581 5 6 0 0.080337 -2.484243 1.447663 6 1 0 0.588430 -3.449905 1.363784 7 1 0 0.791823 -1.775817 1.872689 8 1 0 -0.724381 -2.609312 2.176088 9 1 0 -1.160699 -2.784803 -0.271208 10 6 0 1.982994 -1.583234 -0.687019 11 6 0 2.692874 -0.384777 -0.628107 12 6 0 4.054178 -0.400472 -0.357261 13 6 0 4.745032 -1.581822 -0.145691 14 6 0 4.036767 -2.778554 -0.213386 15 6 0 2.675125 -2.781262 -0.483058 16 1 0 2.151468 -3.727964 -0.532333 17 1 0 4.557745 -3.715040 -0.053133 18 1 0 5.805605 -1.573356 0.065024 19 35 0 5.006153 1.268268 -0.280588 20 1 0 2.177632 0.546919 -0.807509 21 6 0 0.253552 -2.332426 -2.337554 22 1 0 0.811141 -1.854754 -3.145486 23 1 0 0.568454 -3.375380 -2.273602 24 1 0 -0.809410 -2.309915 -2.585797 25 6 0 -1.008380 0.377581 1.645822 26 6 0 0.166201 1.093440 1.890892 27 6 0 0.477316 1.532506 3.172467 28 6 0 -0.388636 1.273170 4.229937 29 6 0 -1.565355 0.572318 3.993799 30 6 0 -1.871533 0.122273 2.711921 31 1 0 -2.799199 -0.411212 2.552659 32 1 0 -2.253339 0.374620 4.807699 33 1 0 -0.150183 1.619445 5.228517 34 1 0 1.395188 2.083071 3.341305 35 1 0 0.842174 1.320129 1.075649 36 6 0 -1.701597 1.550386 -0.770834 37 6 0 -1.245828 2.036677 -2.001094 38 6 0 -1.612150 3.301355 -2.459501 39 6 0 -2.445855 4.110810 -1.698708 40 6 0 -2.912651 3.642942 -0.474176 41 6 0 -2.543702 2.381253 -0.022759 42 1 0 -2.923749 2.046212 0.934738 43 1 0 -3.563469 4.261826 0.133028 44 1 0 -2.728164 5.095447 -2.052929 45 1 0 -1.239036 3.651397 -3.415476 46 1 0 -0.595827 1.425217 -2.609286 47 6 0 -3.044506 -0.852829 -0.303635 48 6 0 -3.885225 -0.376787 -1.312908 49 6 0 -5.150879 -0.923713 -1.509155 50 6 0 -5.612114 -1.938603 -0.681222 51 6 0 -4.787297 -2.424205 0.329529 52 6 0 -3.510913 -1.903016 0.498231 53 1 0 -2.875529 -2.327821 1.264015 54 1 0 -5.132615 -3.219975 0.979267 55 1 0 -6.602380 -2.354591 -0.824423 56 1 0 -5.777816 -0.545048 -2.307855 57 1 0 -3.557199 0.428945 -1.954553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1768157 0.0816479 0.0760338 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 3783.3508916490 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.78D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001172 -0.000623 -0.000484 Ang= 0.16 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. SCF Done: E(RB3LYP) = -4073.66712650 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0021 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 0.000022571 0.000141767 0.000062996 2 8 -0.000275359 0.000093008 -0.000297189 3 6 -0.000266593 -0.000085008 -0.000024173 4 6 -0.000035225 -0.000185565 0.000051083 5 6 0.000007245 0.000025225 0.000099721 6 1 0.000052239 0.000009634 0.000018331 7 1 0.000006162 0.000004667 0.000000877 8 1 0.000013171 0.000008621 0.000024375 9 1 -0.000044032 0.000062243 0.000104568 10 6 0.001037756 0.000077595 -0.000217432 11 6 -0.000139545 0.000092191 -0.000036934 12 6 -0.000248978 0.000041936 0.000014120 13 6 0.000265933 -0.000022265 -0.000170178 14 6 -0.000284826 -0.000184920 0.000082071 15 6 0.000074994 -0.000086394 0.000247493 16 1 -0.000241089 0.000125523 -0.000116252 17 1 -0.000000347 -0.000020099 0.000030459 18 1 0.000036058 0.000041337 0.000045145 19 35 -0.000007690 0.000028549 -0.000012150 20 1 -0.000016738 -0.000203521 0.000277103 21 6 0.000025270 0.000020272 -0.000105037 22 1 0.000008866 -0.000012147 -0.000017647 23 1 0.000054421 -0.000012297 0.000013721 24 1 0.000019122 0.000040219 0.000018776 25 6 -0.000032776 0.000021656 0.000068671 26 6 -0.000070249 -0.000051793 -0.000003960 27 6 0.000017402 0.000014099 0.000023250 28 6 -0.000008985 0.000004876 0.000012360 29 6 0.000003059 0.000022233 -0.000010836 30 6 -0.000013531 -0.000006838 -0.000006739 31 1 0.000014592 0.000032138 0.000006357 32 1 0.000001866 0.000000698 0.000000276 33 1 -0.000001928 0.000004269 0.000000409 34 1 -0.000004660 -0.000006024 -0.000006698 35 1 0.000008824 -0.000025109 -0.000118963 36 6 0.000004484 0.000052106 -0.000001791 37 6 0.000001883 -0.000024488 0.000011265 38 6 -0.000001610 0.000003516 0.000004236 39 6 -0.000001608 0.000014243 0.000007822 40 6 0.000016351 -0.000008948 -0.000013107 41 6 -0.000006440 -0.000051920 0.000028147 42 1 0.000030267 -0.000011516 -0.000017034 43 1 0.000003010 0.000001495 -0.000000321 44 1 0.000001150 -0.000002463 0.000000930 45 1 0.000000796 0.000003982 0.000000194 46 1 0.000004805 -0.000002315 0.000008600 47 6 -0.000061842 -0.000033538 -0.000040711 48 6 0.000006534 0.000034617 0.000007180 49 6 0.000007251 -0.000001325 -0.000008980 50 6 0.000003207 -0.000005021 0.000002332 51 6 -0.000002935 0.000005702 -0.000012473 52 6 0.000015864 -0.000013437 -0.000001981 53 1 -0.000035101 0.000006292 -0.000017880 54 1 -0.000000428 0.000003636 -0.000002492 55 1 0.000004082 0.000001280 0.000001532 56 1 0.000004246 0.000002638 -0.000001459 57 1 0.000029039 0.000014687 -0.000011983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037756 RMS 0.000112152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350393 RMS 0.000068957 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= -3.15D-05 DEPred=-3.47D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 4.2426D-01 2.2445D-01 Trust test= 9.08D-01 RLast= 7.48D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00231 0.00325 0.00399 0.00455 0.00479 Eigenvalues --- 0.00554 0.00764 0.00922 0.01206 0.01316 Eigenvalues --- 0.01408 0.01705 0.02109 0.02117 0.02131 Eigenvalues --- 0.02139 0.02156 0.02158 0.02165 0.02169 Eigenvalues --- 0.02172 0.02177 0.02184 0.02189 0.02193 Eigenvalues --- 0.02197 0.02203 0.02207 0.02211 0.02212 Eigenvalues --- 0.02213 0.02213 0.02214 0.02214 0.02216 Eigenvalues --- 0.02217 0.02218 0.02221 0.02225 0.02231 Eigenvalues --- 0.02248 0.02268 0.02277 0.02323 0.02633 Eigenvalues --- 0.03822 0.04312 0.04827 0.05373 0.05527 Eigenvalues --- 0.05536 0.05601 0.05630 0.05883 0.07924 Eigenvalues --- 0.09502 0.09902 0.10487 0.13155 0.13618 Eigenvalues --- 0.14080 0.14690 0.15674 0.15989 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 0.16062 Eigenvalues --- 0.16085 0.16197 0.17195 0.18321 0.18586 Eigenvalues --- 0.21177 0.21980 0.21995 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22009 0.22251 0.23195 Eigenvalues --- 0.23466 0.23485 0.23520 0.23565 0.23938 Eigenvalues --- 0.24965 0.24988 0.25139 0.26739 0.28867 Eigenvalues --- 0.29332 0.30272 0.30826 0.33943 0.34363 Eigenvalues --- 0.34518 0.34603 0.34614 0.34689 0.34774 Eigenvalues --- 0.34827 0.34926 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35545 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35604 0.35667 0.35767 Eigenvalues --- 0.35830 0.35834 0.35938 0.35984 0.36026 Eigenvalues --- 0.36138 0.38346 0.42187 0.42254 0.42348 Eigenvalues --- 0.42427 0.42489 0.42739 0.42853 0.43626 Eigenvalues --- 0.45964 0.46050 0.46406 0.46566 0.46617 Eigenvalues --- 0.46712 0.46793 0.46946 0.47065 0.47118 Eigenvalues --- 0.47263 0.47290 0.47330 0.47411 0.47712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26413598D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46791 0.16808 0.26721 0.06857 0.02824 Iteration 1 RMS(Cart)= 0.00562749 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19347 -0.00005 -0.00015 0.00007 -0.00008 3.19339 R2 3.79540 0.00009 -0.00060 0.00050 -0.00009 3.79531 R3 3.50573 0.00001 0.00027 -0.00006 0.00021 3.50595 R4 3.63519 -0.00005 0.00022 -0.00024 -0.00003 3.63517 R5 3.54537 0.00006 0.00013 -0.00011 0.00003 3.54540 R6 2.75146 0.00030 -0.00011 0.00058 0.00047 2.75193 R7 2.91569 -0.00023 -0.00048 -0.00005 -0.00053 2.91517 R8 2.87657 0.00027 0.00030 0.00031 0.00061 2.87718 R9 2.89752 0.00002 0.00038 -0.00027 0.00011 2.89763 R10 2.87557 -0.00003 -0.00026 0.00015 -0.00012 2.87545 R11 2.06086 0.00001 -0.00000 0.00003 0.00002 2.06089 R12 2.06810 0.00006 0.00011 -0.00001 0.00009 2.06820 R13 2.06034 -0.00001 0.00006 -0.00007 -0.00000 2.06034 R14 2.06475 -0.00002 -0.00002 -0.00001 -0.00004 2.06472 R15 2.63459 0.00035 0.00141 -0.00036 0.00104 2.63564 R16 2.64286 -0.00018 -0.00117 0.00044 -0.00073 2.64213 R17 2.62308 -0.00007 -0.00059 0.00022 -0.00037 2.62271 R18 2.04031 -0.00009 -0.00022 0.00008 -0.00014 2.04017 R19 2.61686 0.00010 0.00119 -0.00062 0.00057 2.61743 R20 3.63340 -0.00002 -0.00030 0.00014 -0.00015 3.63325 R21 2.63099 -0.00022 -0.00129 0.00051 -0.00078 2.63021 R22 2.04343 0.00000 0.00001 0.00000 0.00001 2.04344 R23 2.62311 0.00009 0.00063 -0.00020 0.00043 2.62355 R24 2.04763 0.00001 0.00005 -0.00001 0.00004 2.04767 R25 2.04657 -0.00007 0.00004 -0.00021 -0.00017 2.04640 R26 2.06303 -0.00002 0.00001 -0.00004 -0.00003 2.06301 R27 2.06232 0.00005 0.00011 0.00002 0.00013 2.06245 R28 2.06320 0.00002 0.00001 0.00002 0.00002 2.06322 R29 2.64032 0.00002 0.00003 0.00000 0.00004 2.64035 R30 2.63668 -0.00000 0.00006 -0.00003 0.00003 2.63671 R31 2.62666 -0.00002 -0.00007 0.00002 -0.00005 2.62661 R32 2.04662 -0.00012 -0.00004 -0.00015 -0.00019 2.04644 R33 2.62894 -0.00001 0.00001 -0.00002 -0.00002 2.62893 R34 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R35 2.62640 -0.00000 0.00001 -0.00002 -0.00001 2.62639 R36 2.04748 -0.00000 -0.00001 -0.00000 -0.00001 2.04747 R37 2.63174 -0.00003 -0.00001 -0.00001 -0.00003 2.63172 R38 2.04827 -0.00000 0.00000 -0.00000 0.00000 2.04827 R39 2.04452 0.00003 -0.00004 0.00003 -0.00000 2.04452 R40 2.64409 -0.00000 0.00004 -0.00002 0.00002 2.64411 R41 2.64501 -0.00003 -0.00003 -0.00001 -0.00004 2.64497 R42 2.63462 0.00000 -0.00002 0.00001 -0.00001 2.63461 R43 2.04080 0.00001 0.00000 0.00002 0.00002 2.04082 R44 2.62467 0.00001 0.00002 0.00000 0.00002 2.62469 R45 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R46 2.62956 0.00002 0.00001 0.00002 0.00002 2.62958 R47 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R48 2.62649 -0.00002 -0.00001 -0.00000 -0.00001 2.62647 R49 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R50 2.04710 0.00003 0.00002 0.00002 0.00004 2.04714 R51 2.64025 0.00003 0.00001 -0.00001 -0.00000 2.64025 R52 2.64792 0.00001 0.00006 -0.00004 0.00002 2.64794 R53 2.63176 0.00001 0.00002 -0.00000 0.00001 2.63177 R54 2.04275 -0.00003 -0.00003 0.00001 -0.00002 2.04274 R55 2.62408 -0.00001 -0.00002 0.00001 -0.00001 2.62407 R56 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R57 2.63056 -0.00002 -0.00002 0.00000 -0.00002 2.63054 R58 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 R59 2.62478 0.00001 0.00001 -0.00000 0.00001 2.62480 R60 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04457 -0.00003 -0.00004 0.00000 -0.00004 2.04453 A1 1.29708 -0.00002 0.00014 -0.00015 -0.00001 1.29707 A2 2.07347 0.00008 0.00078 -0.00005 0.00073 2.07420 A3 1.52682 -0.00001 -0.00025 0.00019 -0.00007 1.52675 A4 2.26549 0.00003 -0.00032 0.00018 -0.00015 2.26535 A5 1.69849 0.00009 0.00024 0.00015 0.00039 1.69887 A6 2.81820 -0.00003 -0.00002 -0.00004 -0.00006 2.81814 A7 1.64904 -0.00001 0.00017 -0.00005 0.00011 1.64916 A8 1.64852 -0.00005 -0.00044 0.00020 -0.00024 1.64828 A9 1.93794 -0.00012 -0.00040 -0.00014 -0.00054 1.93740 A10 1.65079 0.00003 0.00020 -0.00025 -0.00006 1.65073 A11 1.78300 -0.00002 -0.00040 0.00015 -0.00025 1.78275 A12 1.69445 -0.00004 0.00018 -0.00022 -0.00004 1.69441 A13 1.91843 0.00021 0.00099 0.00118 0.00217 1.92060 A14 1.87835 -0.00001 0.00045 -0.00002 0.00043 1.87877 A15 2.05208 -0.00003 -0.00082 0.00035 -0.00047 2.05161 A16 1.97783 -0.00005 -0.00069 -0.00045 -0.00113 1.97670 A17 1.92255 -0.00005 0.00012 -0.00067 -0.00055 1.92200 A18 1.50585 0.00009 -0.00008 0.00017 0.00008 1.50593 A19 2.10660 0.00011 0.00043 0.00056 0.00099 2.10758 A20 1.91797 -0.00011 0.00030 -0.00057 -0.00028 1.91769 A21 2.08567 -0.00010 -0.00073 0.00044 -0.00029 2.08538 A22 1.91298 -0.00006 -0.00034 -0.00046 -0.00080 1.91219 A23 1.90229 0.00005 0.00031 -0.00018 0.00014 1.90243 A24 1.94787 -0.00001 -0.00018 0.00011 -0.00007 1.94780 A25 1.96693 0.00001 0.00001 0.00007 0.00008 1.96701 A26 1.93103 0.00000 0.00002 -0.00003 -0.00001 1.93102 A27 1.87574 0.00000 0.00006 -0.00002 0.00004 1.87578 A28 1.86714 -0.00001 0.00012 -0.00021 -0.00009 1.86706 A29 1.87036 0.00000 -0.00000 0.00006 0.00006 1.87042 A30 2.11264 0.00002 -0.00114 0.00031 -0.00078 2.11186 A31 2.10055 0.00011 0.00114 -0.00013 0.00106 2.10161 A32 2.06943 -0.00013 -0.00017 -0.00018 -0.00032 2.06910 A33 2.09195 0.00003 -0.00012 0.00027 0.00014 2.09210 A34 2.08494 0.00031 0.00190 0.00003 0.00193 2.08687 A35 2.10620 -0.00034 -0.00179 -0.00029 -0.00208 2.10412 A36 2.12789 -0.00003 -0.00012 -0.00002 -0.00013 2.12776 A37 2.07549 -0.00003 0.00045 -0.00033 0.00012 2.07560 A38 2.07980 0.00006 -0.00033 0.00035 0.00002 2.07982 A39 2.06243 -0.00001 0.00000 -0.00008 -0.00007 2.06236 A40 2.10878 0.00005 0.00003 0.00011 0.00014 2.10892 A41 2.11198 -0.00004 -0.00004 -0.00004 -0.00008 2.11190 A42 2.10615 0.00008 0.00013 0.00010 0.00024 2.10639 A43 2.08416 -0.00007 0.00027 -0.00037 -0.00010 2.08406 A44 2.09288 -0.00001 -0.00041 0.00027 -0.00014 2.09274 A45 2.10846 0.00005 0.00023 -0.00011 0.00012 2.10857 A46 2.09773 -0.00032 -0.00150 -0.00030 -0.00180 2.09594 A47 2.07699 0.00027 0.00126 0.00041 0.00168 2.07867 A48 1.92793 -0.00002 0.00006 -0.00011 -0.00005 1.92788 A49 1.93948 -0.00003 -0.00043 0.00014 -0.00029 1.93919 A50 1.91838 0.00008 0.00079 -0.00028 0.00051 1.91890 A51 1.89035 0.00001 -0.00019 0.00008 -0.00011 1.89023 A52 1.89649 -0.00002 -0.00007 0.00007 -0.00000 1.89649 A53 1.89015 -0.00002 -0.00018 0.00011 -0.00007 1.89009 A54 2.04388 0.00027 0.00030 0.00026 0.00056 2.04444 A55 2.16788 -0.00024 -0.00021 -0.00019 -0.00041 2.16748 A56 2.07121 -0.00003 -0.00009 -0.00005 -0.00014 2.07108 A57 2.10800 0.00001 0.00006 0.00001 0.00007 2.10807 A58 2.09430 0.00001 -0.00006 0.00005 -0.00001 2.09428 A59 2.08085 -0.00002 0.00000 -0.00006 -0.00006 2.08079 A60 2.09745 -0.00000 0.00000 0.00001 0.00001 2.09745 A61 2.08722 0.00001 0.00008 -0.00001 0.00007 2.08729 A62 2.09850 -0.00001 -0.00008 0.00000 -0.00008 2.09842 A63 2.08503 0.00000 0.00000 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3.13782 -0.00000 -0.00013 0.00004 -0.00009 3.13773 D139 -3.14059 0.00000 0.00010 -0.00001 0.00009 -3.14050 D140 -0.00104 -0.00000 -0.00007 0.00000 -0.00006 -0.00110 D141 0.00182 -0.00001 -0.00006 -0.00005 -0.00011 0.00171 D142 3.14061 -0.00000 -0.00012 -0.00000 -0.00012 3.14049 D143 -3.13774 0.00000 0.00011 -0.00007 0.00004 -3.13770 D144 0.00105 0.00000 0.00005 -0.00002 0.00003 0.00108 D145 0.00151 -0.00000 -0.00014 0.00002 -0.00011 0.00140 D146 3.14138 -0.00000 -0.00003 0.00001 -0.00002 3.14137 D147 -3.13729 -0.00000 -0.00008 -0.00003 -0.00010 -3.13739 D148 0.00258 -0.00000 0.00003 -0.00004 -0.00001 0.00257 D149 3.07368 -0.00000 0.00006 -0.00024 -0.00019 3.07349 D150 -0.06981 0.00001 0.00003 -0.00024 -0.00021 -0.07001 D151 0.00744 -0.00000 0.00022 0.00003 0.00024 0.00769 D152 -3.13604 0.00001 0.00019 0.00003 0.00022 -3.13582 D153 -3.10740 -0.00001 -0.00007 0.00022 0.00015 -3.10725 D154 0.03034 0.00001 0.00014 0.00015 0.00029 0.03063 D155 -0.04017 -0.00000 -0.00023 -0.00004 -0.00027 -0.04044 D156 3.09758 0.00002 -0.00002 -0.00011 -0.00013 3.09745 D157 0.02414 0.00000 -0.00011 0.00001 -0.00009 0.02404 D158 -3.12722 0.00000 -0.00005 0.00000 -0.00005 -3.12728 D159 -3.11559 -0.00001 -0.00008 0.00001 -0.00007 -3.11566 D160 0.01624 -0.00000 -0.00003 -0.00001 -0.00003 0.01621 D161 -0.02334 0.00000 -0.00000 -0.00004 -0.00004 -0.02338 D162 3.12605 0.00000 0.00005 -0.00002 0.00003 3.12608 D163 3.12809 -0.00000 -0.00006 -0.00003 -0.00008 3.12800 D164 -0.00571 -0.00000 -0.00000 -0.00000 -0.00001 -0.00572 D165 -0.00902 -0.00000 -0.00001 0.00002 0.00002 -0.00901 D166 -3.13551 -0.00000 0.00003 0.00004 0.00006 -3.13545 D167 3.12479 -0.00000 -0.00006 0.00000 -0.00006 3.12473 D168 -0.00170 -0.00000 -0.00002 0.00001 -0.00001 -0.00171 D169 0.04145 0.00000 0.00013 0.00001 0.00014 0.04159 D170 -3.09636 -0.00001 -0.00007 0.00008 0.00001 -3.09635 D171 -3.11517 0.00001 0.00009 0.00000 0.00010 -3.11508 D172 0.03020 -0.00001 -0.00011 0.00007 -0.00004 0.03016 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.041601 0.001800 NO RMS Displacement 0.005629 0.001200 NO Predicted change in Energy=-6.318283D-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 -1.297340 -0.202550 -0.091619 2 8 0 0.010215 -0.232376 -1.161700 3 6 0 0.500391 -1.595079 -1.008552 4 6 0 -0.472363 -2.022569 0.109811 5 6 0 0.082689 -2.481279 1.450273 6 1 0 0.592432 -3.446128 1.366384 7 1 0 0.792473 -1.772005 1.876722 8 1 0 -0.722772 -2.608224 2.177524 9 1 0 -1.154857 -2.783214 -0.270940 10 6 0 1.987262 -1.581071 -0.681232 11 6 0 2.699529 -0.383185 -0.626599 12 6 0 4.060303 -0.399986 -0.354165 13 6 0 4.748839 -1.581890 -0.136261 14 6 0 4.038970 -2.777335 -0.201354 15 6 0 2.677561 -2.779036 -0.473387 16 1 0 2.151217 -3.724226 -0.521067 17 1 0 4.558335 -3.714134 -0.037598 18 1 0 5.809281 -1.574620 0.075192 19 35 0 5.015272 1.267245 -0.284243 20 1 0 2.188143 0.549585 -0.810934 21 6 0 0.258852 -2.327618 -2.333783 22 1 0 0.816758 -1.849563 -3.141250 23 1 0 0.574524 -3.370402 -2.269668 24 1 0 -0.803924 -2.305975 -2.582962 25 6 0 -1.017172 0.378460 1.647906 26 6 0 0.153308 1.099188 1.898380 27 6 0 0.457260 1.538702 3.181493 28 6 0 -0.412051 1.275213 4.235162 29 6 0 -1.584911 0.569744 3.993661 30 6 0 -1.883809 0.119231 2.710246 31 1 0 -2.808658 -0.417845 2.546736 32 1 0 -2.275542 0.368799 4.804518 33 1 0 -0.179247 1.621931 5.234916 34 1 0 1.372052 2.093083 3.354547 35 1 0 0.831597 1.329379 1.086180 36 6 0 -1.703578 1.550827 -0.770634 37 6 0 -1.245546 2.038627 -1.999465 38 6 0 -1.613009 3.302901 -2.458062 39 6 0 -2.449923 4.110485 -1.698785 40 6 0 -2.918719 3.641187 -0.475552 41 6 0 -2.548667 2.379891 -0.023964 42 1 0 -2.930278 2.043632 0.932509 43 1 0 -3.571954 4.258644 0.130506 44 1 0 -2.733062 5.094844 -2.053110 45 1 0 -1.238250 3.654121 -3.412964 46 1 0 -0.592930 1.428670 -2.606382 47 6 0 -3.042562 -0.855684 -0.309624 48 6 0 -3.880176 -0.382438 -1.322784 49 6 0 -5.143787 -0.932383 -1.523755 50 6 0 -5.606131 -1.947639 -0.696898 51 6 0 -4.784362 -2.430600 0.317579 52 6 0 -3.509842 -1.906408 0.491052 53 1 0 -2.876639 -2.329182 1.259730 54 1 0 -5.130538 -3.226663 0.966501 55 1 0 -6.594851 -2.365995 -0.843832 56 1 0 -5.768299 -0.555817 -2.325340 57 1 0 -3.551320 0.423461 -1.963780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766784 0.0815026 0.0759261 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 3782.1104812154 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.54D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.80D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000070 0.000836 -0.000389 Ang= 0.11 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. SCF Done: E(RB3LYP) = -4073.66713332 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0021 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 -0.000008376 0.000034508 0.000015127 2 8 -0.000063814 -0.000039215 -0.000001791 3 6 0.000021074 -0.000031877 -0.000019204 4 6 0.000035737 -0.000057935 0.000010887 5 6 -0.000009094 0.000019634 -0.000003055 6 1 -0.000000535 -0.000003099 -0.000015391 7 1 -0.000010821 -0.000008318 0.000002679 8 1 0.000005491 0.000004019 0.000000858 9 1 -0.000018008 0.000018421 0.000008494 10 6 0.000053334 -0.000043518 -0.000095192 11 6 -0.000017965 0.000133950 -0.000077727 12 6 0.000017665 -0.000047524 0.000063537 13 6 -0.000042030 -0.000024138 -0.000029449 14 6 -0.000035047 0.000060514 -0.000040676 15 6 0.000082791 -0.000066562 0.000109629 16 1 -0.000049860 0.000039008 -0.000011120 17 1 -0.000002609 -0.000012671 0.000012144 18 1 0.000024221 0.000009814 0.000004525 19 35 -0.000008377 0.000012829 -0.000008999 20 1 -0.000020172 -0.000051391 0.000019976 21 6 -0.000020585 0.000019022 -0.000004300 22 1 0.000003112 0.000005315 0.000003265 23 1 0.000013009 -0.000017714 0.000005113 24 1 0.000004989 0.000017506 0.000009920 25 6 -0.000021888 0.000003553 0.000035690 26 6 0.000007845 -0.000010905 -0.000000319 27 6 0.000010501 0.000001933 0.000003386 28 6 -0.000009415 -0.000000038 0.000003208 29 6 0.000001634 0.000012440 -0.000006318 30 6 0.000025047 -0.000004839 0.000000097 31 1 -0.000002402 -0.000001223 0.000000558 32 1 -0.000001501 0.000001090 -0.000000453 33 1 0.000000443 0.000000772 -0.000000647 34 1 -0.000001291 -0.000000517 -0.000001524 35 1 0.000000654 0.000008521 0.000012299 36 6 0.000007982 -0.000001166 0.000026524 37 6 0.000004560 -0.000004167 -0.000003995 38 6 -0.000000187 0.000004951 0.000001267 39 6 0.000001122 0.000001855 0.000002247 40 6 0.000003609 0.000003937 -0.000002485 41 6 -0.000002619 -0.000002669 -0.000002879 42 1 0.000004907 -0.000000011 -0.000001202 43 1 0.000000026 0.000001126 0.000000788 44 1 0.000000386 0.000000394 0.000000371 45 1 -0.000000036 0.000000872 -0.000000387 46 1 0.000005051 -0.000003409 0.000003905 47 6 -0.000001676 -0.000005448 -0.000008926 48 6 0.000000075 0.000008404 -0.000000670 49 6 0.000002941 -0.000000849 -0.000004239 50 6 0.000001623 0.000000395 0.000002641 51 6 0.000000336 -0.000001365 -0.000004436 52 6 0.000002468 0.000003732 -0.000004423 53 1 -0.000007028 0.000004459 -0.000003838 54 1 0.000000148 0.000001112 -0.000001021 55 1 0.000001648 0.000000612 0.000000997 56 1 0.000001901 0.000001187 0.000000349 57 1 0.000009007 0.000004684 -0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133950 RMS 0.000025205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072003 RMS 0.000014486 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= -6.83D-06 DEPred=-6.32D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.2426D-01 6.0807D-02 Trust test= 1.08D+00 RLast= 2.03D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00231 0.00325 0.00408 0.00458 0.00479 Eigenvalues --- 0.00636 0.00773 0.00943 0.01210 0.01326 Eigenvalues --- 0.01426 0.01801 0.02108 0.02116 0.02131 Eigenvalues --- 0.02139 0.02155 0.02158 0.02159 0.02169 Eigenvalues --- 0.02177 0.02179 0.02189 0.02192 0.02197 Eigenvalues --- 0.02201 0.02203 0.02207 0.02210 0.02211 Eigenvalues --- 0.02213 0.02213 0.02214 0.02214 0.02217 Eigenvalues --- 0.02218 0.02219 0.02222 0.02225 0.02235 Eigenvalues --- 0.02248 0.02260 0.02278 0.02309 0.02626 Eigenvalues --- 0.03831 0.04203 0.04902 0.05374 0.05522 Eigenvalues --- 0.05543 0.05592 0.05626 0.05943 0.08134 Eigenvalues --- 0.09430 0.10019 0.10580 0.12663 0.13412 Eigenvalues --- 0.14041 0.14565 0.15530 0.15823 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 0.16016 0.16079 Eigenvalues --- 0.16101 0.16138 0.17192 0.18189 0.18821 Eigenvalues --- 0.21209 0.21940 0.21994 0.21999 0.22000 Eigenvalues --- 0.22001 0.22002 0.22007 0.22237 0.23068 Eigenvalues --- 0.23452 0.23475 0.23535 0.23559 0.23976 Eigenvalues --- 0.24797 0.24991 0.25268 0.27207 0.28758 Eigenvalues --- 0.29386 0.30287 0.31384 0.33463 0.34393 Eigenvalues --- 0.34526 0.34603 0.34615 0.34652 0.34774 Eigenvalues --- 0.34819 0.34920 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35544 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35604 0.35656 0.35773 Eigenvalues --- 0.35830 0.35841 0.35931 0.35991 0.36019 Eigenvalues --- 0.36130 0.38268 0.42188 0.42258 0.42350 Eigenvalues --- 0.42427 0.42493 0.42736 0.42822 0.43751 Eigenvalues --- 0.45964 0.46051 0.46408 0.46566 0.46617 Eigenvalues --- 0.46709 0.46796 0.46946 0.47062 0.47118 Eigenvalues --- 0.47250 0.47289 0.47332 0.47411 0.47707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.27309534D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52914 0.33920 0.03554 0.00701 0.07971 RFO-DIIS coefs: 0.00940 Iteration 1 RMS(Cart)= 0.00140926 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19339 -0.00005 -0.00000 -0.00009 -0.00009 3.19330 R2 3.79531 0.00000 -0.00013 0.00018 0.00005 3.79536 R3 3.50595 -0.00003 -0.00000 -0.00006 -0.00006 3.50589 R4 3.63517 -0.00002 0.00012 -0.00025 -0.00012 3.63505 R5 3.54540 0.00003 -0.00003 0.00013 0.00010 3.54549 R6 2.75193 0.00002 -0.00014 0.00023 0.00009 2.75202 R7 2.91517 -0.00001 0.00017 -0.00028 -0.00011 2.91506 R8 2.87718 -0.00004 -0.00001 -0.00003 -0.00005 2.87713 R9 2.89763 0.00003 -0.00001 0.00008 0.00008 2.89771 R10 2.87545 -0.00002 0.00001 -0.00006 -0.00005 2.87540 R11 2.06089 0.00001 -0.00001 0.00003 0.00002 2.06090 R12 2.06820 -0.00001 -0.00003 0.00003 0.00000 2.06820 R13 2.06034 0.00001 -0.00001 0.00003 0.00002 2.06036 R14 2.06472 -0.00000 0.00002 -0.00002 -0.00001 2.06471 R15 2.63564 -0.00001 0.00005 -0.00002 0.00004 2.63567 R16 2.64213 0.00001 -0.00008 0.00007 -0.00001 2.64212 R17 2.62271 0.00004 -0.00004 0.00009 0.00005 2.62276 R18 2.04017 0.00001 -0.00003 0.00003 0.00000 2.04017 R19 2.61743 -0.00002 0.00012 -0.00014 -0.00001 2.61742 R20 3.63325 -0.00001 -0.00002 -0.00000 -0.00002 3.63322 R21 2.63021 0.00001 -0.00010 0.00009 -0.00001 2.63020 R22 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R23 2.62355 -0.00006 0.00004 -0.00011 -0.00006 2.62348 R24 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R25 2.04640 -0.00001 0.00006 -0.00009 -0.00004 2.04637 R26 2.06301 0.00000 0.00001 -0.00001 -0.00000 2.06300 R27 2.06245 0.00001 0.00001 0.00002 0.00003 2.06248 R28 2.06322 0.00001 -0.00001 0.00002 0.00002 2.06324 R29 2.64035 -0.00000 0.00000 0.00000 0.00000 2.64036 R30 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R31 2.62661 -0.00000 -0.00000 -0.00000 -0.00001 2.62660 R32 2.04644 0.00001 0.00003 -0.00003 0.00000 2.04644 R33 2.62893 0.00000 0.00001 -0.00001 -0.00000 2.62893 R34 2.04765 0.00000 -0.00000 0.00000 0.00000 2.04766 R35 2.62639 0.00001 0.00000 0.00000 0.00001 2.62639 R36 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R37 2.63172 -0.00001 0.00001 -0.00002 -0.00002 2.63170 R38 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 R39 2.04452 -0.00000 0.00001 -0.00002 -0.00001 2.04450 R40 2.64411 -0.00001 0.00001 -0.00002 -0.00001 2.64410 R41 2.64497 -0.00000 0.00001 -0.00002 -0.00001 2.64496 R42 2.63461 -0.00000 -0.00000 0.00000 -0.00000 2.63461 R43 2.04082 0.00000 -0.00001 0.00002 0.00001 2.04083 R44 2.62469 0.00000 -0.00000 0.00001 0.00000 2.62470 R45 2.04897 -0.00000 -0.00000 0.00000 -0.00000 2.04897 R46 2.62958 0.00000 -0.00001 0.00002 0.00001 2.62959 R47 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R48 2.62647 -0.00000 0.00001 -0.00001 -0.00001 2.62647 R49 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R50 2.04714 0.00000 -0.00002 0.00003 0.00001 2.04715 R51 2.64025 0.00001 -0.00000 0.00001 0.00001 2.64026 R52 2.64794 0.00001 -0.00000 0.00002 0.00001 2.64796 R53 2.63177 0.00000 -0.00000 0.00001 0.00001 2.63178 R54 2.04274 -0.00001 0.00000 -0.00002 -0.00002 2.04272 R55 2.62407 -0.00000 0.00000 -0.00001 -0.00001 2.62406 R56 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R57 2.63054 -0.00001 0.00001 -0.00002 -0.00001 2.63052 R58 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 R59 2.62480 0.00000 -0.00000 0.00001 0.00000 2.62480 R60 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04811 R61 2.04453 -0.00001 0.00001 -0.00004 -0.00002 2.04451 A1 1.29707 0.00002 0.00001 0.00005 0.00006 1.29714 A2 2.07420 -0.00003 0.00006 -0.00033 -0.00027 2.07393 A3 1.52675 -0.00003 0.00001 -0.00013 -0.00013 1.52663 A4 2.26535 0.00002 -0.00004 0.00025 0.00022 2.26556 A5 1.69887 -0.00003 -0.00012 0.00009 -0.00004 1.69884 A6 2.81814 -0.00001 0.00004 -0.00011 -0.00007 2.81807 A7 1.64916 0.00000 -0.00001 0.00001 0.00000 1.64916 A8 1.64828 0.00003 0.00006 -0.00002 0.00004 1.64832 A9 1.93740 0.00001 -0.00004 0.00010 0.00006 1.93745 A10 1.65073 0.00001 0.00005 0.00002 0.00007 1.65080 A11 1.78275 -0.00001 0.00004 -0.00012 -0.00008 1.78267 A12 1.69441 0.00001 -0.00004 0.00014 0.00009 1.69451 A13 1.92060 -0.00002 -0.00018 0.00020 0.00001 1.92061 A14 1.87877 0.00000 -0.00008 0.00012 0.00003 1.87881 A15 2.05161 0.00001 0.00023 -0.00027 -0.00004 2.05157 A16 1.97670 0.00001 0.00010 -0.00012 -0.00002 1.97667 A17 1.92200 -0.00001 -0.00007 0.00001 -0.00005 1.92195 A18 1.50593 -0.00002 -0.00001 -0.00004 -0.00006 1.50588 A19 2.10758 -0.00000 -0.00030 0.00039 0.00009 2.10767 A20 1.91769 0.00000 0.00005 -0.00015 -0.00011 1.91758 A21 2.08538 0.00001 0.00025 -0.00021 0.00003 2.08541 A22 1.91219 0.00000 0.00013 -0.00026 -0.00014 1.91205 A23 1.90243 0.00000 -0.00007 0.00019 0.00012 1.90255 A24 1.94780 0.00001 0.00002 0.00002 0.00004 1.94784 A25 1.96701 -0.00001 0.00000 -0.00002 -0.00002 1.96699 A26 1.93102 -0.00000 -0.00002 -0.00001 -0.00002 1.93099 A27 1.87578 0.00000 0.00001 0.00002 0.00003 1.87582 A28 1.86706 -0.00001 0.00001 -0.00007 -0.00007 1.86699 A29 1.87042 0.00000 -0.00003 0.00006 0.00003 1.87044 A30 2.11186 -0.00007 0.00000 -0.00026 -0.00024 2.11162 A31 2.10161 0.00005 -0.00008 0.00025 0.00019 2.10180 A32 2.06910 0.00002 -0.00000 0.00000 0.00001 2.06911 A33 2.09210 -0.00001 -0.00005 0.00005 -0.00000 2.09209 A34 2.08687 0.00007 -0.00013 0.00053 0.00040 2.08727 A35 2.10412 -0.00005 0.00018 -0.00058 -0.00040 2.10373 A36 2.12776 -0.00001 0.00002 -0.00005 -0.00004 2.12772 A37 2.07560 -0.00002 0.00009 -0.00017 -0.00008 2.07552 A38 2.07982 0.00004 -0.00010 0.00022 0.00012 2.07993 A39 2.06236 0.00000 0.00000 -0.00001 0.00000 2.06236 A40 2.10892 0.00003 -0.00004 0.00017 0.00013 2.10905 A41 2.11190 -0.00003 0.00003 -0.00016 -0.00013 2.11177 A42 2.10639 0.00002 -0.00005 0.00010 0.00006 2.10644 A43 2.08406 -0.00002 0.00010 -0.00022 -0.00011 2.08394 A44 2.09274 0.00001 -0.00006 0.00012 0.00006 2.09280 A45 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-0.00009 -0.04053 D156 3.09745 0.00000 0.00019 -0.00022 -0.00004 3.09741 D157 0.02404 0.00000 0.00005 -0.00006 -0.00002 0.02402 D158 -3.12728 0.00000 0.00003 -0.00003 -0.00000 -3.12728 D159 -3.11566 -0.00000 0.00003 -0.00004 -0.00001 -3.11567 D160 0.01621 -0.00000 0.00002 -0.00001 0.00000 0.01621 D161 -0.02338 0.00000 0.00004 -0.00005 -0.00000 -0.02338 D162 3.12608 0.00000 -0.00002 0.00003 0.00001 3.12609 D163 3.12800 0.00000 0.00006 -0.00008 -0.00002 3.12799 D164 -0.00572 -0.00000 -0.00000 -0.00000 -0.00001 -0.00573 D165 -0.00901 -0.00000 -0.00004 0.00002 -0.00002 -0.00903 D166 -3.13545 -0.00000 -0.00007 0.00007 0.00000 -3.13544 D167 3.12473 -0.00000 0.00002 -0.00006 -0.00004 3.12469 D168 -0.00171 -0.00000 -0.00001 0.00000 -0.00001 -0.00172 D169 0.04159 0.00000 -0.00005 0.00013 0.00007 0.04167 D170 -3.09635 -0.00000 -0.00010 0.00012 0.00002 -3.09633 D171 -3.11508 0.00000 -0.00002 0.00007 0.00005 -3.11503 D172 0.03016 -0.00000 -0.00007 0.00006 -0.00001 0.03015 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009883 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-5.603548D-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 -1.297319 -0.202645 -0.091574 2 8 0 0.009662 -0.233617 -1.162248 3 6 0 0.499734 -1.596277 -1.007942 4 6 0 -0.472700 -2.022727 0.111019 5 6 0 0.082653 -2.480645 1.451598 6 1 0 0.592159 -3.445667 1.368254 7 1 0 0.792691 -1.771194 1.877363 8 1 0 -0.722633 -2.606968 2.179145 9 1 0 -1.155503 -2.783415 -0.269122 10 6 0 1.986663 -1.582157 -0.681015 11 6 0 2.698371 -0.383948 -0.625654 12 6 0 4.059382 -0.400348 -0.354248 13 6 0 4.748630 -1.582152 -0.138103 14 6 0 4.039381 -2.777889 -0.204452 15 6 0 2.677824 -2.780030 -0.475562 16 1 0 2.151711 -3.725253 -0.524657 17 1 0 4.559513 -3.714588 -0.042533 18 1 0 5.809255 -1.574754 0.072428 19 35 0 5.013428 1.267355 -0.283331 20 1 0 2.186733 0.548975 -0.808518 21 6 0 0.257832 -2.330079 -2.332456 22 1 0 0.815377 -1.852680 -3.140559 23 1 0 0.573871 -3.372708 -2.267406 24 1 0 -0.805017 -2.309028 -2.581406 25 6 0 -1.015712 0.379889 1.647175 26 6 0 0.155482 1.099937 1.896269 27 6 0 0.460650 1.540231 3.178822 28 6 0 -0.408187 1.278321 4.233275 29 6 0 -1.581714 0.573481 3.993162 30 6 0 -1.881755 0.122054 2.710343 31 1 0 -2.807082 -0.414511 2.547915 32 1 0 -2.271947 0.373714 4.804648 33 1 0 -0.174460 1.625701 5.232583 34 1 0 1.375975 2.094062 3.350820 35 1 0 0.833398 1.328902 1.083411 36 6 0 -1.703371 1.550156 -0.772002 37 6 0 -1.245357 2.036852 -2.001270 38 6 0 -1.612792 3.300740 -2.460950 39 6 0 -2.449598 4.109030 -1.702302 40 6 0 -2.918314 3.640842 -0.478606 41 6 0 -2.548299 2.379924 -0.025941 42 1 0 -2.929844 2.044486 0.930855 43 1 0 -3.571446 4.258879 0.126971 44 1 0 -2.732696 5.093103 -2.057456 45 1 0 -1.238084 3.651112 -3.416183 46 1 0 -0.592782 1.426324 -2.607668 47 6 0 -3.042915 -0.855516 -0.307800 48 6 0 -3.880899 -0.383503 -1.321237 49 6 0 -5.144783 -0.933351 -1.520780 50 6 0 -5.607039 -1.947263 -0.692233 51 6 0 -4.784916 -2.429009 0.322525 52 6 0 -3.510136 -1.904978 0.494576 53 1 0 -2.876693 -2.326856 1.263533 54 1 0 -5.131019 -3.224028 0.972766 55 1 0 -6.595959 -2.365527 -0.838077 56 1 0 -5.769574 -0.557763 -2.322607 57 1 0 -3.552130 0.421350 -1.963576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1766993 0.0815266 0.0759436 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 3782.3019063571 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.79D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000347 -0.000139 0.000038 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66713371 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0021 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 -0.000022844 0.000028159 0.000002756 2 8 0.000023362 -0.000042879 0.000002717 3 6 0.000033954 0.000000300 -0.000001102 4 6 0.000010052 -0.000030000 -0.000001915 5 6 -0.000007459 0.000012624 0.000003209 6 1 0.000001557 -0.000000176 0.000004217 7 1 -0.000005364 -0.000001026 0.000000787 8 1 0.000005130 -0.000000964 -0.000002066 9 1 -0.000013587 0.000008639 -0.000006806 10 6 -0.000062173 -0.000007604 -0.000002102 11 6 0.000000542 0.000058001 -0.000056383 12 6 0.000030145 -0.000043223 0.000031029 13 6 -0.000045703 -0.000003600 0.000007271 14 6 0.000003008 0.000043426 -0.000037180 15 6 0.000040453 -0.000055669 0.000036792 16 1 -0.000003126 0.000008039 -0.000005995 17 1 -0.000000834 -0.000008410 0.000003520 18 1 0.000013573 0.000001469 -0.000002311 19 35 -0.000002964 0.000005670 -0.000004724 20 1 0.000003836 -0.000009657 0.000014085 21 6 -0.000014417 0.000008106 0.000000110 22 1 0.000001111 0.000002468 0.000003552 23 1 -0.000002201 -0.000000432 -0.000002219 24 1 0.000002297 0.000000800 0.000004298 25 6 0.000001830 -0.000001670 0.000027980 26 6 0.000003687 -0.000003120 -0.000000102 27 6 -0.000003482 0.000001079 -0.000002117 28 6 -0.000000346 -0.000000817 0.000001831 29 6 0.000002026 0.000004879 -0.000002357 30 6 0.000003136 -0.000001566 -0.000004098 31 1 0.000000510 0.000002017 -0.000000257 32 1 -0.000001167 0.000000482 -0.000000307 33 1 -0.000000546 0.000000126 -0.000000592 34 1 -0.000000234 0.000000806 -0.000000417 35 1 -0.000002713 0.000001496 -0.000001863 36 6 0.000008574 0.000016671 0.000007538 37 6 -0.000002484 0.000005762 0.000000419 38 6 -0.000002858 -0.000001571 -0.000002186 39 6 0.000001911 0.000001402 0.000002702 40 6 0.000002097 -0.000001489 -0.000002359 41 6 -0.000004521 0.000004042 -0.000003523 42 1 0.000002440 0.000000463 -0.000000058 43 1 -0.000001341 0.000000938 0.000000798 44 1 0.000000153 0.000001981 -0.000000623 45 1 -0.000000209 0.000000565 -0.000000527 46 1 -0.000002642 -0.000000171 -0.000003997 47 6 0.000005992 -0.000002161 -0.000012505 48 6 -0.000000186 -0.000001631 0.000000383 49 6 0.000000677 0.000000149 0.000000873 50 6 0.000000353 0.000001604 0.000001289 51 6 0.000002545 -0.000001181 0.000001193 52 6 -0.000000534 -0.000001498 -0.000001672 53 1 -0.000000874 -0.000001999 -0.000000011 54 1 0.000000544 -0.000000451 0.000000353 55 1 0.000000416 0.000000350 0.000000452 56 1 0.000000865 0.000000610 0.000001240 57 1 -0.000001970 -0.000000157 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062173 RMS 0.000014312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041174 RMS 0.000006568 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= -3.86D-07 DEPred=-5.60D-07 R= 6.88D-01 Trust test= 6.88D-01 RLast= 7.02D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00233 0.00326 0.00406 0.00452 0.00478 Eigenvalues --- 0.00727 0.00818 0.00986 0.01211 0.01334 Eigenvalues --- 0.01429 0.01884 0.02111 0.02118 0.02132 Eigenvalues --- 0.02143 0.02156 0.02158 0.02164 0.02170 Eigenvalues --- 0.02177 0.02178 0.02189 0.02192 0.02197 Eigenvalues --- 0.02203 0.02205 0.02207 0.02211 0.02213 Eigenvalues --- 0.02213 0.02214 0.02214 0.02217 0.02217 Eigenvalues --- 0.02218 0.02221 0.02225 0.02232 0.02245 Eigenvalues --- 0.02246 0.02271 0.02310 0.02354 0.02642 Eigenvalues --- 0.03747 0.04228 0.04914 0.05387 0.05527 Eigenvalues --- 0.05574 0.05614 0.05632 0.05844 0.08132 Eigenvalues --- 0.09349 0.10118 0.10652 0.12938 0.13590 Eigenvalues --- 0.13962 0.14783 0.15485 0.15765 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 0.16010 0.16047 0.16085 Eigenvalues --- 0.16100 0.16191 0.17195 0.18248 0.18805 Eigenvalues --- 0.21230 0.21911 0.21995 0.22000 0.22000 Eigenvalues --- 0.22002 0.22006 0.22011 0.22218 0.23218 Eigenvalues --- 0.23470 0.23496 0.23558 0.23561 0.24093 Eigenvalues --- 0.24602 0.25042 0.25742 0.27394 0.28655 Eigenvalues --- 0.29418 0.30359 0.31309 0.33350 0.34406 Eigenvalues --- 0.34527 0.34605 0.34616 0.34683 0.34773 Eigenvalues --- 0.34839 0.34967 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35545 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35600 0.35659 0.35774 Eigenvalues --- 0.35830 0.35851 0.35935 0.35998 0.36072 Eigenvalues --- 0.36123 0.38260 0.42193 0.42258 0.42372 Eigenvalues --- 0.42427 0.42510 0.42721 0.42808 0.43506 Eigenvalues --- 0.45964 0.46051 0.46407 0.46567 0.46618 Eigenvalues --- 0.46736 0.46795 0.46946 0.47060 0.47119 Eigenvalues --- 0.47284 0.47298 0.47335 0.47412 0.47707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.30289175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09178 0.07146 -0.03385 -0.03211 -0.05983 RFO-DIIS coefs: -0.02634 -0.01110 Iteration 1 RMS(Cart)= 0.00072711 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19330 -0.00000 0.00002 -0.00004 -0.00002 3.19328 R2 3.79536 -0.00000 0.00015 -0.00012 0.00003 3.79539 R3 3.50589 -0.00001 -0.00005 -0.00003 -0.00008 3.50581 R4 3.63505 0.00000 -0.00008 0.00006 -0.00002 3.63502 R5 3.54549 0.00000 -0.00000 0.00001 0.00001 3.54550 R6 2.75202 -0.00001 0.00009 -0.00006 0.00002 2.75204 R7 2.91506 -0.00001 0.00001 -0.00005 -0.00004 2.91502 R8 2.87713 -0.00001 -0.00001 -0.00003 -0.00004 2.87709 R9 2.89771 0.00001 -0.00006 0.00010 0.00004 2.89774 R10 2.87540 -0.00001 0.00004 -0.00009 -0.00005 2.87535 R11 2.06090 0.00000 0.00001 0.00001 0.00002 2.06092 R12 2.06820 0.00000 -0.00001 0.00002 0.00001 2.06821 R13 2.06036 0.00000 -0.00001 0.00002 0.00001 2.06037 R14 2.06471 0.00000 -0.00000 0.00001 0.00001 2.06472 R15 2.63567 -0.00003 -0.00024 0.00012 -0.00011 2.63556 R16 2.64212 0.00003 0.00022 -0.00010 0.00012 2.64224 R17 2.62276 0.00004 0.00012 0.00002 0.00014 2.62290 R18 2.04017 -0.00001 0.00003 -0.00005 -0.00002 2.04015 R19 2.61742 -0.00002 -0.00023 0.00013 -0.00010 2.61731 R20 3.63322 -0.00000 0.00005 -0.00007 -0.00002 3.63321 R21 2.63020 0.00002 0.00023 -0.00014 0.00009 2.63029 R22 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R23 2.62348 -0.00004 -0.00013 -0.00002 -0.00015 2.62334 R24 2.04768 0.00000 -0.00001 0.00001 0.00001 2.04769 R25 2.04637 0.00001 -0.00002 0.00002 -0.00000 2.04636 R26 2.06300 0.00000 -0.00001 0.00001 0.00001 2.06301 R27 2.06248 -0.00000 -0.00001 0.00001 -0.00000 2.06247 R28 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R29 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64035 R30 2.63672 0.00000 -0.00001 0.00002 0.00001 2.63673 R31 2.62660 -0.00000 0.00001 -0.00001 0.00000 2.62660 R32 2.04644 -0.00000 -0.00001 0.00000 -0.00001 2.04643 R33 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62892 R34 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04765 R35 2.62639 0.00000 -0.00000 0.00001 0.00001 2.62640 R36 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R37 2.63170 -0.00000 -0.00000 -0.00001 -0.00001 2.63169 R38 2.04827 -0.00000 -0.00000 -0.00000 -0.00000 2.04827 R39 2.04450 0.00000 0.00001 -0.00000 0.00000 2.04450 R40 2.64410 0.00000 -0.00001 0.00001 0.00000 2.64410 R41 2.64496 0.00000 0.00000 0.00001 0.00001 2.64497 R42 2.63461 0.00000 0.00000 0.00001 0.00001 2.63462 R43 2.04083 -0.00001 0.00000 -0.00002 -0.00001 2.04082 R44 2.62470 -0.00000 -0.00000 -0.00000 -0.00001 2.62469 R45 2.04897 -0.00000 -0.00000 -0.00000 -0.00000 2.04897 R46 2.62959 -0.00000 0.00000 -0.00000 -0.00000 2.62959 R47 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R48 2.62647 -0.00000 -0.00000 -0.00001 -0.00001 2.62646 R49 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R50 2.04715 0.00000 0.00000 0.00000 0.00001 2.04716 R51 2.64026 -0.00000 -0.00000 -0.00001 -0.00001 2.64025 R52 2.64796 -0.00000 -0.00001 0.00000 -0.00001 2.64795 R53 2.63178 -0.00000 -0.00000 -0.00000 -0.00000 2.63178 R54 2.04272 0.00000 0.00000 0.00001 0.00001 2.04273 R55 2.62406 0.00000 0.00000 0.00000 0.00000 2.62406 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R57 2.63052 0.00000 0.00000 0.00001 0.00001 2.63053 R58 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 R59 2.62480 -0.00000 -0.00000 -0.00000 -0.00000 2.62480 R60 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R61 2.04451 0.00000 0.00000 -0.00000 -0.00000 2.04451 A1 1.29714 -0.00000 -0.00003 0.00000 -0.00003 1.29711 A2 2.07393 -0.00002 -0.00013 -0.00021 -0.00034 2.07359 A3 1.52663 0.00001 0.00004 0.00012 0.00015 1.52678 A4 2.26556 0.00002 0.00008 0.00023 0.00031 2.26587 A5 1.69884 -0.00001 -0.00000 -0.00007 -0.00007 1.69876 A6 2.81807 0.00001 -0.00001 0.00009 0.00007 2.81814 A7 1.64916 0.00001 -0.00003 -0.00008 -0.00011 1.64905 A8 1.64832 0.00001 0.00006 0.00012 0.00018 1.64850 A9 1.93745 -0.00000 0.00004 -0.00004 0.00000 1.93746 A10 1.65080 -0.00001 -0.00004 -0.00006 -0.00010 1.65069 A11 1.78267 -0.00000 0.00005 -0.00001 0.00004 1.78271 A12 1.69451 0.00000 -0.00002 -0.00000 -0.00002 1.69448 A13 1.92061 -0.00001 0.00002 -0.00015 -0.00013 1.92049 A14 1.87881 -0.00001 -0.00004 -0.00003 -0.00007 1.87873 A15 2.05157 -0.00001 0.00008 -0.00007 0.00000 2.05157 A16 1.97667 0.00001 0.00003 0.00007 0.00011 1.97678 A17 1.92195 0.00001 -0.00006 0.00014 0.00008 1.92203 A18 1.50588 -0.00000 0.00002 0.00001 0.00003 1.50591 A19 2.10767 0.00001 0.00005 0.00005 0.00010 2.10776 A20 1.91758 -0.00001 -0.00009 -0.00015 -0.00024 1.91734 A21 2.08541 -0.00001 0.00008 -0.00007 0.00001 2.08543 A22 1.91205 0.00000 -0.00003 0.00003 -0.00001 1.91204 A23 1.90255 0.00000 -0.00003 0.00011 0.00008 1.90262 A24 1.94784 -0.00000 0.00003 -0.00004 -0.00001 1.94784 A25 1.96699 -0.00001 0.00000 -0.00005 -0.00005 1.96694 A26 1.93099 0.00001 -0.00000 0.00005 0.00005 1.93104 A27 1.87582 0.00000 -0.00001 0.00002 0.00001 1.87583 A28 1.86699 -0.00000 -0.00003 0.00000 -0.00003 1.86696 A29 1.87044 0.00000 0.00001 0.00002 0.00003 1.87047 A30 2.11162 0.00000 0.00023 -0.00023 -0.00001 2.11161 A31 2.10180 -0.00000 -0.00020 0.00023 0.00001 2.10181 A32 2.06911 0.00000 0.00001 -0.00000 0.00000 2.06911 A33 2.09209 -0.00001 0.00003 -0.00004 -0.00001 2.09209 A34 2.08727 0.00002 -0.00023 0.00040 0.00017 2.08744 A35 2.10373 -0.00001 0.00020 -0.00037 -0.00017 2.10356 A36 2.12772 -0.00000 0.00002 -0.00003 -0.00001 2.12771 A37 2.07552 -0.00001 -0.00011 0.00001 -0.00010 2.07542 A38 2.07993 0.00001 0.00009 0.00002 0.00011 2.08004 A39 2.06236 0.00000 -0.00001 0.00001 -0.00000 2.06236 A40 2.10905 0.00001 0.00003 0.00012 0.00015 2.10919 A41 2.11177 -0.00002 -0.00002 -0.00012 -0.00014 2.11163 A42 2.10644 0.00000 -0.00001 0.00003 0.00002 2.10647 A43 2.08394 -0.00001 -0.00009 -0.00003 -0.00011 2.08383 A44 2.09280 0.00001 0.00009 -0.00000 0.00009 2.09289 A45 2.10854 0.00000 -0.00004 0.00003 -0.00000 2.10853 A46 2.09556 -0.00001 0.00016 -0.00031 -0.00015 2.09540 A47 2.07909 0.00001 -0.00012 0.00028 0.00016 2.07925 A48 1.92789 0.00000 -0.00002 0.00006 0.00004 1.92793 A49 1.93906 -0.00000 0.00006 -0.00011 -0.00005 1.93901 A50 1.91909 0.00001 -0.00010 0.00016 0.00006 1.91915 A51 1.89018 -0.00000 0.00003 -0.00004 -0.00002 1.89017 A52 1.89647 -0.00000 0.00001 -0.00002 -0.00001 1.89646 A53 1.89009 -0.00000 0.00003 -0.00005 -0.00002 1.89007 A54 2.04444 0.00001 -0.00000 0.00005 0.00005 2.04449 A55 2.16746 -0.00001 0.00000 -0.00005 -0.00005 2.16741 A56 2.07108 0.00000 0.00000 -0.00000 0.00000 2.07108 A57 2.10806 -0.00000 -0.00000 -0.00000 -0.00001 2.10806 A58 2.09426 -0.00000 0.00001 -0.00002 -0.00001 2.09425 A59 2.08082 0.00000 -0.00001 0.00002 0.00001 2.08084 A60 2.09745 0.00000 -0.00000 0.00001 0.00000 2.09746 A61 2.08730 -0.00000 -0.00001 0.00001 -0.00000 2.08729 A62 2.09842 -0.00000 0.00001 -0.00001 0.00000 2.09842 A63 2.08503 0.00000 0.00000 0.00000 0.00001 2.08504 A64 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A65 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A66 2.10070 -0.00000 -0.00000 -0.00001 -0.00001 2.10069 A67 2.09650 0.00000 -0.00000 0.00001 0.00000 2.09650 A68 2.08598 0.00000 0.00000 0.00000 0.00001 2.08599 A69 2.10396 0.00000 0.00000 0.00001 0.00001 2.10396 A70 2.10379 -0.00000 -0.00001 -0.00000 -0.00001 2.10378 A71 2.07524 0.00000 0.00001 -0.00001 0.00000 2.07524 A72 2.16353 0.00002 0.00000 0.00010 0.00010 2.16363 A73 2.07041 -0.00002 -0.00002 -0.00008 -0.00010 2.07031 A74 2.04844 -0.00000 0.00001 -0.00002 -0.00001 2.04843 A75 2.11617 -0.00000 -0.00000 -0.00000 -0.00001 2.11616 A76 2.08801 0.00000 -0.00000 0.00001 0.00000 2.08802 A77 2.07900 -0.00000 0.00001 -0.00000 0.00000 2.07901 A78 2.10164 0.00000 -0.00000 0.00001 0.00001 2.10164 A79 2.08557 -0.00000 0.00000 0.00000 0.00000 2.08558 A80 2.09597 -0.00000 0.00000 -0.00001 -0.00001 2.09596 A81 2.07999 0.00000 0.00000 -0.00000 0.00000 2.07999 A82 2.10224 0.00000 -0.00000 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-1.91591 -0.00000 0.00002 0.00035 0.00037 -1.91554 D32 1.18134 -0.00001 -0.00001 0.00028 0.00028 1.18161 D33 -1.05094 -0.00001 0.00000 -0.00022 -0.00022 -1.05116 D34 2.01300 -0.00000 -0.00003 -0.00014 -0.00016 2.01284 D35 -2.33017 -0.00001 0.00008 -0.00012 -0.00004 -2.33021 D36 0.73377 -0.00000 0.00005 -0.00003 0.00001 0.73378 D37 2.21407 0.00001 0.00008 -0.00000 0.00008 2.21415 D38 -1.00518 0.00001 0.00006 0.00008 0.00014 -1.00504 D39 0.52901 0.00000 0.00003 -0.00010 -0.00008 0.52893 D40 -2.69024 0.00001 -0.00000 -0.00002 -0.00002 -2.69026 D41 -0.06595 -0.00001 0.00018 -0.00003 0.00015 -0.06579 D42 -2.20888 0.00001 0.00010 0.00011 0.00021 -2.20867 D43 1.97955 -0.00000 0.00020 0.00004 0.00024 1.97979 D44 0.05435 0.00001 -0.00015 0.00003 -0.00013 0.05422 D45 -2.10125 -0.00000 -0.00025 -0.00001 -0.00026 -2.10151 D46 1.97030 -0.00000 -0.00025 -0.00013 -0.00038 1.96993 D47 2.09682 -0.00000 -0.00012 -0.00018 -0.00030 2.09652 D48 -0.05877 -0.00001 -0.00021 -0.00022 -0.00043 -0.05921 D49 -2.27041 -0.00001 -0.00021 -0.00034 -0.00055 -2.27095 D50 -1.91269 0.00001 -0.00011 0.00004 -0.00006 -1.91275 D51 2.21490 0.00000 -0.00020 0.00000 -0.00020 2.21470 D52 0.00327 0.00000 -0.00020 -0.00012 -0.00032 0.00296 D53 -0.04945 -0.00000 -0.00004 -0.00016 -0.00020 -0.04966 D54 3.13149 -0.00001 -0.00005 -0.00010 -0.00015 3.13134 D55 -1.96550 0.00000 -0.00007 -0.00002 -0.00009 -1.96559 D56 1.21544 0.00000 -0.00008 0.00004 -0.00003 1.21541 D57 2.01896 -0.00001 -0.00012 -0.00021 -0.00032 2.01863 D58 -1.08329 -0.00001 -0.00013 -0.00014 -0.00027 -1.08356 D59 1.07885 -0.00000 0.00000 0.00010 0.00010 1.07895 D60 -3.10628 -0.00000 0.00006 0.00001 0.00008 -3.10620 D61 -1.01414 -0.00000 0.00007 -0.00001 0.00006 -1.01408 D62 2.93100 0.00000 -0.00003 0.00011 0.00008 2.93108 D63 -1.25413 0.00000 0.00003 0.00003 0.00006 -1.25407 D64 0.83801 0.00000 0.00004 0.00000 0.00004 0.83805 D65 -1.01505 0.00000 0.00004 0.00021 0.00026 -1.01480 D66 1.08301 0.00000 0.00010 0.00013 0.00023 1.08324 D67 -3.10804 0.00000 0.00011 0.00010 0.00021 -3.10782 D68 -3.03268 0.00000 0.00013 0.00022 0.00034 -3.03234 D69 -0.91998 -0.00000 0.00014 0.00018 0.00032 -0.91966 D70 1.17380 0.00000 0.00015 0.00020 0.00036 1.17415 D71 -1.20940 0.00000 0.00026 0.00021 0.00046 -1.20893 D72 0.90331 -0.00000 0.00027 0.00017 0.00044 0.90374 D73 2.99708 0.00000 0.00028 0.00019 0.00048 2.99756 D74 1.00667 0.00000 0.00025 0.00029 0.00054 1.00721 D75 3.11938 0.00000 0.00026 0.00025 0.00051 3.11989 D76 -1.07004 0.00000 0.00028 0.00028 0.00055 -1.06948 D77 -3.11707 -0.00000 -0.00002 0.00006 0.00005 -3.11702 D78 0.00956 -0.00000 0.00005 -0.00012 -0.00007 0.00949 D79 -0.01410 0.00000 -0.00001 0.00001 0.00000 -0.01410 D80 3.11252 -0.00000 0.00006 -0.00018 -0.00012 3.11241 D81 3.11808 0.00000 -0.00004 -0.00002 -0.00004 3.11804 D82 -0.02585 0.00000 -0.00012 0.00015 0.00004 -0.02581 D83 0.01489 -0.00000 -0.00004 0.00005 0.00001 0.01490 D84 -3.12904 -0.00000 -0.00013 0.00022 0.00009 -3.12895 D85 0.00456 0.00000 0.00006 -0.00005 0.00001 0.00457 D86 -3.14094 -0.00000 0.00010 -0.00018 -0.00008 -3.14102 D87 -3.12193 0.00000 -0.00001 0.00013 0.00013 -3.12180 D88 0.01576 0.00000 0.00003 0.00001 0.00004 0.01580 D89 0.00453 -0.00000 -0.00007 0.00003 -0.00003 0.00449 D90 -3.14119 0.00000 -0.00002 -0.00002 -0.00004 -3.14123 D91 -3.13315 -0.00000 -0.00011 0.00016 0.00006 -3.13309 D92 0.00432 0.00000 -0.00006 0.00011 0.00005 0.00437 D93 -0.00382 0.00000 0.00002 0.00002 0.00004 -0.00378 D94 3.13735 0.00000 0.00004 -0.00004 -0.00000 3.13735 D95 -3.14128 -0.00000 -0.00002 0.00007 0.00005 -3.14123 D96 -0.00011 -0.00000 -0.00001 0.00001 0.00000 -0.00011 D97 -0.00596 -0.00000 0.00003 -0.00006 -0.00003 -0.00599 D98 3.13794 -0.00000 0.00011 -0.00023 -0.00011 3.13783 D99 3.13605 0.00000 0.00001 0.00000 0.00001 3.13607 D100 -0.00323 -0.00000 0.00010 -0.00017 -0.00007 -0.00329 D101 -3.11000 0.00000 0.00003 0.00010 0.00013 -3.10987 D102 0.04142 0.00000 0.00004 0.00015 0.00020 0.04162 D103 0.01101 -0.00000 0.00007 -0.00011 -0.00004 0.01097 D104 -3.12076 0.00000 0.00009 -0.00005 0.00003 -3.12073 D105 3.11844 -0.00000 -0.00002 -0.00013 -0.00015 3.11829 D106 -0.04484 -0.00000 -0.00001 -0.00013 -0.00014 -0.04499 D107 -0.00100 -0.00000 -0.00007 0.00009 0.00002 -0.00097 D108 3.11890 0.00000 -0.00006 0.00009 0.00003 3.11893 D109 -0.01073 0.00000 -0.00002 0.00006 0.00004 -0.01069 D110 3.13778 0.00000 -0.00003 0.00004 0.00001 3.13779 D111 3.12112 -0.00000 -0.00004 0.00001 -0.00003 3.12109 D112 -0.01356 -0.00000 -0.00004 -0.00002 -0.00006 -0.01362 D113 0.00026 -0.00000 -0.00003 -0.00000 -0.00003 0.00023 D114 -3.13555 -0.00000 -0.00001 -0.00002 -0.00003 -3.13558 D115 3.13490 -0.00000 -0.00002 0.00003 0.00000 3.13490 D116 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D117 0.00970 0.00000 0.00003 -0.00001 0.00002 0.00972 D118 -3.12892 0.00000 0.00003 -0.00002 0.00002 -3.12890 D119 -3.13767 0.00000 0.00001 0.00001 0.00002 -3.13765 D120 0.00690 0.00000 0.00001 0.00000 0.00002 0.00691 D121 -0.00936 0.00000 0.00002 -0.00003 -0.00002 -0.00937 D122 -3.12961 -0.00000 0.00001 -0.00003 -0.00002 -3.12963 D123 3.12928 0.00000 0.00002 -0.00003 -0.00001 3.12927 D124 0.00903 -0.00000 0.00000 -0.00003 -0.00002 0.00901 D125 3.10207 0.00000 -0.00003 0.00001 -0.00002 3.10205 D126 -0.04215 -0.00000 -0.00002 -0.00003 -0.00005 -0.04220 D127 0.00430 0.00000 -0.00000 0.00008 0.00008 0.00438 D128 -3.13992 0.00000 0.00001 0.00004 0.00005 -3.13986 D129 -3.10447 -0.00000 0.00003 -0.00003 -0.00001 -3.10448 D130 0.03871 -0.00000 0.00003 0.00002 0.00005 0.03875 D131 -0.00429 -0.00000 -0.00000 -0.00009 -0.00010 -0.00439 D132 3.13889 -0.00000 0.00000 -0.00005 -0.00004 3.13885 D133 -0.00140 -0.00000 0.00000 -0.00004 -0.00004 -0.00144 D134 3.13742 -0.00000 0.00000 -0.00002 -0.00002 3.13740 D135 -3.14038 -0.00000 -0.00001 0.00001 -0.00000 -3.14039 D136 -0.00156 0.00000 -0.00001 0.00002 0.00001 -0.00155 D137 -0.00167 0.00000 0.00000 -0.00001 -0.00000 -0.00168 D138 3.13770 0.00000 0.00001 0.00001 0.00002 3.13772 D139 -3.14048 -0.00000 0.00000 -0.00002 -0.00002 -3.14050 D140 -0.00110 0.00000 0.00001 -0.00001 0.00000 -0.00110 D141 0.00170 -0.00000 -0.00001 0.00000 -0.00001 0.00169 D142 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D143 -3.13768 -0.00000 -0.00001 -0.00002 -0.00003 -3.13771 D144 0.00109 -0.00000 -0.00001 -0.00002 -0.00003 0.00107 D145 0.00136 0.00000 0.00001 0.00005 0.00006 0.00142 D146 3.14139 -0.00000 0.00000 0.00001 0.00001 3.14140 D147 -3.13742 0.00000 -0.00000 0.00005 0.00005 -3.13737 D148 0.00261 -0.00000 -0.00001 0.00001 0.00000 0.00261 D149 3.07347 -0.00000 -0.00004 0.00002 -0.00001 3.07346 D150 -0.07003 -0.00000 -0.00003 0.00001 -0.00003 -0.07006 D151 0.00775 -0.00000 -0.00001 -0.00006 -0.00007 0.00768 D152 -3.13576 -0.00000 -0.00000 -0.00008 -0.00008 -3.13584 D153 -3.10727 0.00000 0.00003 -0.00002 0.00001 -3.10726 D154 0.03067 0.00000 0.00001 -0.00001 0.00001 0.03068 D155 -0.04053 0.00000 0.00000 0.00006 0.00006 -0.04046 D156 3.09741 0.00000 -0.00001 0.00007 0.00006 3.09747 D157 0.02402 0.00000 0.00001 0.00002 0.00003 0.02405 D158 -3.12728 0.00000 0.00001 0.00001 0.00002 -3.12726 D159 -3.11567 0.00000 0.00000 0.00003 0.00004 -3.11563 D160 0.01621 0.00000 -0.00000 0.00003 0.00003 0.01624 D161 -0.02338 0.00000 -0.00001 0.00003 0.00002 -0.02337 D162 3.12609 -0.00000 -0.00001 -0.00001 -0.00002 3.12607 D163 3.12799 0.00000 -0.00000 0.00003 0.00003 3.12801 D164 -0.00573 -0.00000 -0.00000 -0.00001 -0.00001 -0.00574 D165 -0.00903 -0.00000 0.00000 -0.00002 -0.00002 -0.00905 D166 -3.13544 -0.00000 0.00000 -0.00004 -0.00004 -3.13548 D167 3.12469 0.00000 0.00000 0.00002 0.00002 3.12471 D168 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 D169 0.04167 -0.00000 0.00000 -0.00002 -0.00002 0.04165 D170 -3.09633 -0.00000 0.00002 -0.00003 -0.00002 -3.09635 D171 -3.11503 -0.00000 0.00000 -0.00000 -0.00000 -3.11504 D172 0.03015 -0.00000 0.00002 -0.00001 0.00000 0.03016 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-6.206129D-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 -1.297271 -0.202535 -0.091860 2 8 0 0.009637 -0.232993 -1.162620 3 6 0 0.499634 -1.595790 -1.009182 4 6 0 -0.472905 -2.022897 0.109407 5 6 0 0.082291 -2.482042 1.449599 6 1 0 0.591952 -3.446911 1.365379 7 1 0 0.792173 -1.772883 1.876123 8 1 0 -0.723061 -2.609229 2.176928 9 1 0 -1.155977 -2.783021 -0.271401 10 6 0 1.986499 -1.581762 -0.682063 11 6 0 2.698110 -0.383594 -0.626069 12 6 0 4.059172 -0.400061 -0.354544 13 6 0 4.748422 -1.581897 -0.138938 14 6 0 4.039193 -2.777665 -0.205902 15 6 0 2.677737 -2.779753 -0.477121 16 1 0 2.151551 -3.724901 -0.526832 17 1 0 4.559452 -3.714367 -0.044390 18 1 0 5.809035 -1.574721 0.071662 19 35 0 5.012986 1.267733 -0.282913 20 1 0 2.186623 0.549462 -0.808607 21 6 0 0.257855 -2.328582 -2.334300 22 1 0 0.815607 -1.850696 -3.141978 23 1 0 0.573763 -3.371291 -2.269926 24 1 0 -0.804939 -2.307253 -2.583455 25 6 0 -1.014868 0.378839 1.647106 26 6 0 0.156295 1.098953 1.896143 27 6 0 0.462064 1.538260 3.178891 28 6 0 -0.406108 1.275239 4.233615 29 6 0 -1.579604 0.570312 3.993576 30 6 0 -1.880245 0.119889 2.710552 31 1 0 -2.805522 -0.416786 2.548190 32 1 0 -2.269331 0.369699 4.805283 33 1 0 -0.171897 1.621826 5.233085 34 1 0 1.377351 2.092168 3.350839 35 1 0 0.833668 1.328794 1.083085 36 6 0 -1.703625 1.550575 -0.771274 37 6 0 -1.246553 2.037835 -2.000670 38 6 0 -1.614283 3.301970 -2.459448 39 6 0 -2.450474 4.109927 -1.699773 40 6 0 -2.918292 3.641165 -0.475953 41 6 0 -2.548001 2.380005 -0.024201 42 1 0 -2.928834 2.044092 0.932715 43 1 0 -3.570935 4.258945 0.130413 44 1 0 -2.733811 5.094179 -2.054238 45 1 0 -1.240299 3.652796 -3.414797 46 1 0 -0.594472 1.427578 -2.607860 47 6 0 -3.043010 -0.855153 -0.307744 48 6 0 -3.881355 -0.382483 -1.320571 49 6 0 -5.145356 -0.932128 -1.519927 50 6 0 -5.607361 -1.946471 -0.691765 51 6 0 -4.784887 -2.428834 0.322421 52 6 0 -3.510001 -1.904993 0.494264 53 1 0 -2.876290 -2.327316 1.262754 54 1 0 -5.130807 -3.224167 0.972376 55 1 0 -6.596377 -2.364567 -0.837448 56 1 0 -5.770434 -0.556040 -2.321295 57 1 0 -3.552787 0.422733 -1.962566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767125 0.0815328 0.0759481 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 3782.3698065030 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.79D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000291 -0.000090 -0.000004 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66713366 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0021 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 0.000004184 0.000018892 0.000004853 2 8 -0.000027191 -0.000022292 -0.000006319 3 6 -0.000002179 0.000007731 -0.000000859 4 6 0.000009777 -0.000000639 -0.000008882 5 6 0.000001146 0.000005076 0.000004206 6 1 0.000000468 -0.000001892 0.000001609 7 1 0.000000665 -0.000000158 -0.000001041 8 1 0.000001801 -0.000001947 0.000001366 9 1 -0.000003404 0.000000788 0.000001863 10 6 -0.000015270 -0.000000390 0.000008816 11 6 -0.000001037 0.000002487 -0.000004872 12 6 -0.000000095 -0.000005538 0.000002810 13 6 -0.000004740 0.000000627 0.000004997 14 6 0.000006634 0.000002840 -0.000000503 15 6 -0.000006311 -0.000007765 -0.000004151 16 1 0.000007776 -0.000000747 0.000000113 17 1 0.000000216 -0.000001381 -0.000001557 18 1 0.000000436 -0.000002656 -0.000002467 19 35 0.000000920 -0.000001089 -0.000000700 20 1 0.000004220 0.000000960 0.000000933 21 6 0.000001389 -0.000005279 0.000001322 22 1 0.000000192 -0.000002266 -0.000000443 23 1 0.000002258 0.000001393 0.000000455 24 1 0.000000939 -0.000004002 -0.000000907 25 6 -0.000002977 -0.000002287 0.000019257 26 6 -0.000003575 0.000002098 -0.000004137 27 6 0.000000508 -0.000001257 -0.000002747 28 6 -0.000001202 -0.000001126 0.000001299 29 6 0.000000983 0.000002839 0.000000527 30 6 -0.000001139 -0.000000445 -0.000004728 31 1 -0.000003678 -0.000002593 -0.000000060 32 1 -0.000000539 0.000000305 -0.000000205 33 1 -0.000001236 0.000000246 -0.000000491 34 1 -0.000000620 0.000000384 -0.000000495 35 1 -0.000000869 0.000000660 -0.000001024 36 6 0.000003218 0.000006541 0.000008727 37 6 0.000006364 -0.000006817 -0.000006488 38 6 0.000001953 0.000003129 0.000001676 39 6 0.000000843 0.000001430 0.000000494 40 6 0.000001029 0.000001742 -0.000000701 41 6 0.000002210 -0.000004639 -0.000002969 42 1 -0.000000281 0.000001360 0.000000811 43 1 0.000000281 0.000001350 0.000000233 44 1 0.000000315 0.000000941 0.000000702 45 1 0.000000541 0.000000847 0.000000224 46 1 0.000006326 -0.000001230 0.000006356 47 6 -0.000004398 -0.000004130 -0.000015963 48 6 0.000002773 0.000003032 -0.000000885 49 6 0.000001776 0.000001657 -0.000000786 50 6 -0.000000621 0.000000580 0.000000272 51 6 0.000000080 -0.000000706 0.000000905 52 6 0.000002641 0.000005077 -0.000000700 53 1 0.000000096 0.000003892 0.000000280 54 1 0.000000536 0.000000266 0.000000277 55 1 0.000001263 0.000000685 0.000000869 56 1 0.000001187 0.000000984 0.000000359 57 1 0.000003417 0.000002430 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027191 RMS 0.000004862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023465 RMS 0.000004195 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= 4.53D-08 DEPred=-6.21D-08 R=-7.29D-01 Trust test=-7.29D-01 RLast= 3.61D-03 DXMaxT set to 1.26D-01 ITU= -1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00233 0.00326 0.00338 0.00435 0.00477 Eigenvalues --- 0.00736 0.00820 0.00986 0.01218 0.01337 Eigenvalues --- 0.01439 0.01917 0.02099 0.02121 0.02125 Eigenvalues --- 0.02134 0.02157 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02183 0.02189 0.02195 0.02197 Eigenvalues --- 0.02202 0.02203 0.02207 0.02211 0.02213 Eigenvalues --- 0.02213 0.02214 0.02214 0.02217 0.02217 Eigenvalues --- 0.02218 0.02222 0.02225 0.02233 0.02245 Eigenvalues --- 0.02264 0.02273 0.02304 0.02402 0.02646 Eigenvalues --- 0.03341 0.04186 0.04923 0.05377 0.05400 Eigenvalues --- 0.05552 0.05606 0.05639 0.05902 0.07695 Eigenvalues --- 0.09082 0.10051 0.10646 0.12689 0.13576 Eigenvalues --- 0.14305 0.15412 0.15501 0.15797 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 0.16011 0.16030 0.16066 0.16091 Eigenvalues --- 0.16165 0.16359 0.17195 0.18433 0.18841 Eigenvalues --- 0.21420 0.21957 0.21995 0.22000 0.22001 Eigenvalues --- 0.22002 0.22009 0.22065 0.22160 0.23221 Eigenvalues --- 0.23470 0.23505 0.23565 0.23685 0.24167 Eigenvalues --- 0.24879 0.25839 0.27111 0.27565 0.28919 Eigenvalues --- 0.29563 0.30326 0.31622 0.33388 0.34397 Eigenvalues --- 0.34531 0.34608 0.34618 0.34686 0.34780 Eigenvalues --- 0.34850 0.34947 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35545 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35618 0.35661 0.35771 Eigenvalues --- 0.35830 0.35849 0.35945 0.36066 0.36113 Eigenvalues --- 0.36194 0.38575 0.42210 0.42259 0.42399 Eigenvalues --- 0.42426 0.42481 0.42718 0.42941 0.43480 Eigenvalues --- 0.45982 0.46051 0.46410 0.46580 0.46617 Eigenvalues --- 0.46732 0.46794 0.46957 0.47057 0.47129 Eigenvalues --- 0.47266 0.47304 0.47332 0.47412 0.47706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.38592044D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99651 0.36692 -0.13566 -0.12028 -0.02749 RFO-DIIS coefs: -0.02906 -0.04196 -0.00897 Iteration 1 RMS(Cart)= 0.00043671 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19328 -0.00000 -0.00002 -0.00001 -0.00003 3.19326 R2 3.79539 0.00000 0.00013 -0.00010 0.00004 3.79543 R3 3.50581 -0.00000 -0.00004 0.00000 -0.00004 3.50577 R4 3.63502 -0.00002 -0.00012 0.00002 -0.00011 3.63491 R5 3.54550 0.00002 0.00004 0.00005 0.00010 3.54560 R6 2.75204 0.00001 0.00011 -0.00008 0.00003 2.75207 R7 2.91502 0.00000 -0.00008 0.00009 0.00001 2.91503 R8 2.87709 0.00001 -0.00003 0.00003 -0.00000 2.87708 R9 2.89774 -0.00001 -0.00000 -0.00001 -0.00001 2.89774 R10 2.87535 -0.00000 -0.00000 -0.00002 -0.00002 2.87533 R11 2.06092 -0.00000 0.00001 -0.00001 0.00000 2.06092 R12 2.06821 0.00000 0.00001 -0.00000 0.00000 2.06821 R13 2.06037 -0.00000 0.00001 -0.00001 0.00000 2.06038 R14 2.06472 -0.00000 -0.00001 0.00001 0.00000 2.06472 R15 2.63556 -0.00000 -0.00014 0.00008 -0.00006 2.63550 R16 2.64224 0.00000 0.00015 -0.00008 0.00006 2.64230 R17 2.62290 0.00001 0.00010 -0.00002 0.00008 2.62298 R18 2.04015 -0.00000 0.00002 -0.00004 -0.00002 2.04013 R19 2.61731 0.00000 -0.00017 0.00012 -0.00005 2.61726 R20 3.63321 -0.00000 0.00003 -0.00004 -0.00001 3.63320 R21 2.63029 0.00000 0.00016 -0.00011 0.00005 2.63034 R22 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R23 2.62334 -0.00000 -0.00011 0.00004 -0.00007 2.62327 R24 2.04769 0.00000 -0.00000 0.00001 0.00000 2.04769 R25 2.04636 0.00001 -0.00004 0.00004 0.00001 2.04637 R26 2.06301 -0.00000 -0.00001 0.00001 0.00000 2.06301 R27 2.06247 0.00000 -0.00000 0.00001 0.00001 2.06248 R28 2.06324 -0.00000 0.00001 -0.00001 -0.00000 2.06323 R29 2.64035 -0.00000 -0.00000 -0.00000 -0.00000 2.64035 R30 2.63673 0.00000 -0.00000 0.00001 0.00001 2.63674 R31 2.62660 0.00000 0.00001 -0.00000 0.00000 2.62661 R32 2.04643 -0.00000 -0.00001 0.00001 -0.00000 2.04642 R33 2.62892 -0.00000 -0.00000 -0.00000 -0.00000 2.62892 R34 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R35 2.62640 0.00000 0.00000 0.00000 0.00000 2.62641 R36 2.04747 0.00000 -0.00000 0.00000 0.00000 2.04747 R37 2.63169 -0.00000 -0.00001 0.00000 -0.00001 2.63168 R38 2.04827 -0.00000 -0.00000 -0.00000 -0.00000 2.04827 R39 2.04450 -0.00000 -0.00001 0.00000 -0.00001 2.04450 R40 2.64410 -0.00001 -0.00001 -0.00001 -0.00002 2.64408 R41 2.64497 -0.00000 -0.00001 0.00001 0.00000 2.64497 R42 2.63462 -0.00000 0.00000 -0.00000 -0.00000 2.63462 R43 2.04082 0.00001 0.00001 0.00001 0.00001 2.04083 R44 2.62469 0.00000 0.00000 -0.00000 0.00000 2.62469 R45 2.04897 -0.00000 0.00000 -0.00000 -0.00000 2.04897 R46 2.62959 0.00000 0.00001 -0.00000 0.00001 2.62960 R47 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R48 2.62646 -0.00000 -0.00000 0.00000 -0.00000 2.62646 R49 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R50 2.04716 -0.00000 0.00001 -0.00001 0.00000 2.04716 R51 2.64025 0.00000 0.00000 0.00000 0.00001 2.64026 R52 2.64795 0.00000 0.00000 0.00000 0.00001 2.64796 R53 2.63178 0.00000 0.00000 0.00000 0.00000 2.63178 R54 2.04273 -0.00000 -0.00000 -0.00000 -0.00001 2.04272 R55 2.62406 -0.00000 -0.00000 -0.00000 -0.00001 2.62406 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R57 2.63053 -0.00000 -0.00001 0.00000 -0.00000 2.63053 R58 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R59 2.62480 -0.00000 0.00000 -0.00000 -0.00000 2.62480 R60 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04451 -0.00000 -0.00001 0.00000 -0.00001 2.04450 A1 1.29711 0.00000 0.00000 0.00002 0.00002 1.29713 A2 2.07359 -0.00001 -0.00018 -0.00010 -0.00028 2.07331 A3 1.52678 -0.00002 -0.00003 -0.00004 -0.00007 1.52671 A4 2.26587 0.00001 0.00012 0.00014 0.00026 2.26613 A5 1.69876 0.00000 0.00003 0.00000 0.00003 1.69879 A6 2.81814 -0.00001 -0.00004 -0.00004 -0.00008 2.81806 A7 1.64905 0.00000 -0.00001 -0.00001 -0.00002 1.64903 A8 1.64850 0.00000 0.00002 0.00004 0.00006 1.64857 A9 1.93746 0.00000 0.00006 -0.00004 0.00003 1.93748 A10 1.65069 0.00001 -0.00001 0.00001 -0.00000 1.65069 A11 1.78271 -0.00000 -0.00001 0.00001 -0.00001 1.78270 A12 1.69448 0.00000 0.00004 -0.00002 0.00002 1.69450 A13 1.92049 0.00000 0.00003 -0.00005 -0.00002 1.92047 A14 1.87873 -0.00000 0.00002 -0.00003 -0.00002 1.87872 A15 2.05157 -0.00000 -0.00006 0.00007 0.00001 2.05158 A16 1.97678 0.00000 -0.00000 0.00002 0.00002 1.97680 A17 1.92203 -0.00000 -0.00001 -0.00001 -0.00001 1.92202 A18 1.50591 -0.00000 -0.00001 -0.00001 -0.00002 1.50589 A19 2.10776 0.00001 0.00014 -0.00003 0.00011 2.10787 A20 1.91734 -0.00000 -0.00008 -0.00004 -0.00012 1.91721 A21 2.08543 -0.00001 -0.00004 0.00004 0.00000 2.08543 A22 1.91204 0.00000 -0.00009 0.00006 -0.00003 1.91201 A23 1.90262 -0.00000 0.00005 -0.00001 0.00004 1.90266 A24 1.94784 -0.00000 0.00002 -0.00002 0.00000 1.94784 A25 1.96694 0.00000 -0.00001 -0.00001 -0.00002 1.96693 A26 1.93104 0.00000 -0.00000 0.00004 0.00004 1.93108 A27 1.87583 -0.00000 0.00000 -0.00001 -0.00001 1.87582 A28 1.86696 -0.00000 -0.00004 0.00001 -0.00002 1.86693 A29 1.87047 -0.00000 0.00002 -0.00002 0.00001 1.87048 A30 2.11161 0.00001 0.00005 0.00000 0.00004 2.11165 A31 2.10181 -0.00001 -0.00003 0.00001 -0.00003 2.10177 A32 2.06911 -0.00000 0.00002 -0.00001 -0.00001 2.06911 A33 2.09209 -0.00000 0.00003 -0.00003 -0.00000 2.09208 A34 2.08744 -0.00000 0.00002 0.00004 0.00006 2.08750 A35 2.10356 0.00000 -0.00005 -0.00001 -0.00005 2.10351 A36 2.12771 0.00000 -0.00001 0.00001 -0.00000 2.12771 A37 2.07542 0.00000 -0.00011 0.00007 -0.00004 2.07538 A38 2.08004 -0.00000 0.00012 -0.00008 0.00004 2.08008 A39 2.06236 0.00000 -0.00000 0.00000 -0.00000 2.06236 A40 2.10919 0.00000 0.00007 -0.00000 0.00006 2.10926 A41 2.11163 -0.00000 -0.00006 -0.00000 -0.00006 2.11156 A42 2.10647 -0.00000 0.00003 -0.00003 0.00000 2.10647 A43 2.08383 0.00000 -0.00011 0.00007 -0.00004 2.08379 A44 2.09289 0.00000 0.00009 -0.00004 0.00004 2.09293 A45 2.10853 0.00000 -0.00005 0.00006 0.00001 2.10854 A46 2.09540 0.00000 -0.00006 0.00002 -0.00004 2.09536 A47 2.07925 -0.00001 0.00011 -0.00008 0.00003 2.07928 A48 1.92793 -0.00000 -0.00002 0.00003 0.00001 1.92794 A49 1.93901 0.00000 0.00002 -0.00002 -0.00000 1.93901 A50 1.91915 -0.00000 0.00000 -0.00001 -0.00001 1.91914 A51 1.89017 0.00000 0.00000 0.00000 0.00000 1.89017 A52 1.89646 0.00000 -0.00000 0.00001 0.00001 1.89647 A53 1.89007 0.00000 0.00001 -0.00002 -0.00001 1.89006 A54 2.04449 -0.00000 -0.00000 0.00002 0.00002 2.04451 A55 2.16741 0.00000 0.00001 -0.00001 -0.00001 2.16740 A56 2.07108 -0.00000 -0.00001 -0.00000 -0.00001 2.07107 A57 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A58 2.09425 -0.00000 -0.00001 -0.00000 -0.00001 2.09424 A59 2.08084 -0.00000 0.00000 0.00000 0.00001 2.08084 A60 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A61 2.08729 -0.00000 -0.00000 -0.00000 -0.00000 2.08729 A62 2.09842 -0.00000 0.00000 -0.00000 0.00000 2.09842 A63 2.08504 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A64 2.09901 0.00000 0.00000 -0.00000 0.00000 2.09901 A65 2.09912 0.00000 -0.00000 0.00001 0.00000 2.09912 A66 2.10069 0.00000 -0.00000 0.00000 -0.00000 2.10069 A67 2.09650 -0.00000 -0.00000 -0.00000 -0.00000 2.09650 A68 2.08599 -0.00000 0.00000 -0.00000 0.00000 2.08599 A69 2.10396 0.00000 0.00001 -0.00000 0.00001 2.10397 A70 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A71 2.07524 -0.00000 -0.00000 -0.00000 -0.00001 2.07524 A72 2.16363 -0.00002 0.00001 -0.00005 -0.00004 2.16359 A73 2.07031 0.00001 -0.00004 0.00005 0.00001 2.07032 A74 2.04843 0.00001 0.00003 -0.00000 0.00003 2.04846 A75 2.11616 -0.00000 -0.00001 0.00000 -0.00001 2.11615 A76 2.08802 -0.00000 -0.00000 -0.00001 -0.00001 2.08800 A77 2.07901 0.00000 0.00002 0.00000 0.00002 2.07903 A78 2.10164 -0.00000 -0.00001 -0.00000 -0.00001 2.10164 A79 2.08558 0.00000 0.00000 0.00000 0.00001 2.08558 A80 2.09596 0.00000 0.00000 -0.00000 0.00000 2.09596 A81 2.07999 0.00000 0.00001 0.00000 0.00001 2.08000 A82 2.10224 -0.00000 -0.00000 -0.00000 -0.00001 2.10223 A83 2.10095 -0.00000 -0.00001 0.00000 -0.00000 2.10095 A84 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A85 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A86 2.08941 0.00000 0.00000 0.00000 0.00001 2.08942 A87 2.12346 -0.00001 -0.00002 -0.00000 -0.00002 2.12344 A88 2.09417 0.00000 -0.00001 0.00001 0.00000 2.09417 A89 2.06555 0.00000 0.00003 -0.00001 0.00002 2.06557 A90 2.12239 0.00001 0.00001 0.00001 0.00002 2.12241 A91 2.10000 0.00000 -0.00000 0.00001 0.00000 2.10001 A92 2.05828 -0.00001 -0.00002 -0.00001 -0.00003 2.05826 A93 2.11162 0.00000 0.00000 0.00001 0.00001 2.11164 A94 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A95 2.07699 -0.00000 -0.00001 -0.00001 -0.00002 2.07697 A96 2.10006 0.00000 0.00001 -0.00000 0.00000 2.10006 A97 2.08564 0.00000 -0.00000 0.00000 0.00000 2.08565 A98 2.09744 -0.00000 -0.00000 0.00000 -0.00000 2.09744 A99 2.08411 -0.00000 -0.00001 -0.00000 -0.00001 2.08410 A100 2.10057 0.00000 0.00000 -0.00000 0.00000 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-0.05941 D49 -2.27095 0.00000 -0.00023 -0.00001 -0.00023 -2.27119 D50 -1.91275 0.00000 -0.00020 0.00012 -0.00008 -1.91283 D51 2.21470 -0.00001 -0.00035 0.00016 -0.00019 2.21451 D52 0.00296 -0.00000 -0.00030 0.00008 -0.00022 0.00273 D53 -0.04966 -0.00000 -0.00006 -0.00014 -0.00020 -0.04986 D54 3.13134 -0.00000 -0.00008 -0.00013 -0.00021 3.13113 D55 -1.96559 -0.00000 -0.00010 -0.00012 -0.00022 -1.96580 D56 1.21541 -0.00001 -0.00011 -0.00011 -0.00023 1.21518 D57 2.01863 -0.00000 -0.00003 -0.00022 -0.00024 2.01839 D58 -1.08356 -0.00000 -0.00004 -0.00021 -0.00025 -1.08381 D59 1.07895 -0.00000 -0.00003 0.00005 0.00002 1.07897 D60 -3.10620 0.00000 -0.00004 0.00006 0.00002 -3.10618 D61 -1.01408 0.00000 -0.00002 0.00003 0.00001 -1.01406 D62 2.93108 0.00000 0.00002 0.00002 0.00004 2.93112 D63 -1.25407 0.00000 0.00001 0.00003 0.00004 -1.25403 D64 0.83805 0.00000 0.00004 -0.00000 0.00003 0.83809 D65 -1.01480 -0.00000 -0.00008 0.00014 0.00006 -1.01473 D66 1.08324 -0.00000 -0.00008 0.00015 0.00007 1.08330 D67 -3.10782 -0.00000 -0.00006 0.00011 0.00005 -3.10777 D68 -3.03234 0.00000 0.00024 -0.00000 0.00024 -3.03210 D69 -0.91966 0.00000 0.00025 -0.00003 0.00022 -0.91944 D70 1.17415 0.00000 0.00027 -0.00003 0.00024 1.17440 D71 -1.20893 0.00000 0.00030 -0.00001 0.00029 -1.20864 D72 0.90374 -0.00000 0.00031 -0.00004 0.00027 0.90401 D73 2.99756 0.00000 0.00034 -0.00004 0.00030 2.99785 D74 1.00721 0.00000 0.00019 0.00010 0.00029 1.00750 D75 3.11989 -0.00000 0.00020 0.00007 0.00027 3.12015 D76 -1.06948 -0.00000 0.00022 0.00007 0.00029 -1.06919 D77 -3.11702 -0.00000 -0.00003 0.00003 0.00000 -3.11701 D78 0.00949 -0.00000 -0.00002 -0.00001 -0.00003 0.00946 D79 -0.01410 0.00000 -0.00001 0.00002 0.00001 -0.01409 D80 3.11241 0.00000 0.00000 -0.00002 -0.00002 3.11239 D81 3.11804 0.00000 0.00005 -0.00007 -0.00002 3.11802 D82 -0.02581 0.00000 -0.00004 0.00005 0.00002 -0.02578 D83 0.01490 -0.00000 0.00004 -0.00006 -0.00003 0.01487 D84 -3.12895 -0.00000 -0.00004 0.00006 0.00001 -3.12893 D85 0.00457 0.00000 -0.00005 0.00006 0.00002 0.00459 D86 -3.14102 0.00000 -0.00001 0.00002 0.00001 -3.14101 D87 -3.12180 0.00000 -0.00006 0.00011 0.00005 -3.12175 D88 0.01580 0.00000 -0.00002 0.00006 0.00004 0.01584 D89 0.00449 -0.00000 0.00007 -0.00010 -0.00003 0.00446 D90 -3.14123 0.00000 -0.00007 0.00010 0.00003 -3.14120 D91 -3.13309 -0.00000 0.00003 -0.00006 -0.00003 -3.13311 D92 0.00437 0.00000 -0.00011 0.00014 0.00004 0.00441 D93 -0.00378 0.00000 -0.00004 0.00006 0.00002 -0.00376 D94 3.13735 0.00000 -0.00008 0.00012 0.00004 3.13739 D95 -3.14123 -0.00000 0.00010 -0.00014 -0.00004 -3.14128 D96 -0.00011 -0.00000 0.00006 -0.00008 -0.00002 -0.00013 D97 -0.00599 0.00000 -0.00001 0.00002 0.00001 -0.00598 D98 3.13783 0.00000 0.00007 -0.00010 -0.00003 3.13780 D99 3.13607 -0.00000 0.00003 -0.00004 -0.00001 3.13606 D100 -0.00329 -0.00000 0.00011 -0.00016 -0.00005 -0.00334 D101 -3.10987 0.00000 0.00012 -0.00004 0.00008 -3.10979 D102 0.04162 -0.00000 0.00009 -0.00002 0.00007 0.04169 D103 0.01097 0.00000 0.00006 0.00001 0.00006 0.01103 D104 -3.12073 0.00000 0.00002 0.00003 0.00006 -3.12067 D105 3.11829 -0.00000 -0.00006 -0.00002 -0.00008 3.11822 D106 -0.04499 -0.00000 -0.00012 0.00003 -0.00009 -0.04507 D107 -0.00097 -0.00000 0.00001 -0.00007 -0.00006 -0.00104 D108 3.11893 -0.00000 -0.00005 -0.00002 -0.00007 3.11886 D109 -0.01069 -0.00000 -0.00008 0.00006 -0.00002 -0.01071 D110 3.13779 -0.00000 -0.00003 0.00001 -0.00003 3.13776 D111 3.12109 -0.00000 -0.00005 0.00003 -0.00001 3.12107 D112 -0.01362 -0.00000 -0.00000 -0.00002 -0.00002 -0.01365 D113 0.00023 -0.00000 0.00004 -0.00006 -0.00002 0.00021 D114 -3.13558 0.00000 0.00003 -0.00003 -0.00000 -3.13559 D115 3.13490 -0.00000 -0.00001 -0.00001 -0.00002 3.13488 D116 -0.00092 0.00000 -0.00002 0.00002 0.00001 -0.00091 D117 0.00972 0.00000 0.00002 -0.00000 0.00002 0.00974 D118 -3.12890 0.00000 0.00001 0.00003 0.00004 -3.12887 D119 -3.13765 -0.00000 0.00004 -0.00003 0.00000 -3.13765 D120 0.00691 0.00000 0.00002 -0.00000 0.00002 0.00693 D121 -0.00937 0.00000 -0.00005 0.00007 0.00002 -0.00935 D122 -3.12963 0.00000 0.00001 0.00002 0.00003 -3.12960 D123 3.12927 0.00000 -0.00003 0.00004 0.00001 3.12927 D124 0.00901 0.00000 0.00003 -0.00001 0.00002 0.00903 D125 3.10205 -0.00000 -0.00004 0.00001 -0.00002 3.10202 D126 -0.04220 -0.00000 -0.00002 -0.00001 -0.00004 -0.04224 D127 0.00438 -0.00000 -0.00008 0.00002 -0.00006 0.00433 D128 -3.13986 -0.00000 -0.00006 -0.00001 -0.00007 -3.13994 D129 -3.10448 0.00000 0.00003 -0.00001 0.00002 -3.10446 D130 0.03875 0.00000 0.00001 -0.00002 -0.00001 0.03874 D131 -0.00439 0.00000 0.00007 -0.00002 0.00005 -0.00434 D132 3.13885 0.00000 0.00004 -0.00002 0.00002 3.13887 D133 -0.00144 0.00000 0.00004 -0.00001 0.00003 -0.00140 D134 3.13740 0.00000 0.00003 -0.00001 0.00002 3.13741 D135 -3.14039 0.00000 0.00003 0.00002 0.00005 -3.14034 D136 -0.00155 0.00000 0.00001 0.00002 0.00003 -0.00152 D137 -0.00168 0.00000 0.00001 -0.00000 0.00001 -0.00167 D138 3.13772 -0.00000 -0.00001 -0.00000 -0.00001 3.13771 D139 -3.14050 0.00000 0.00002 0.00000 0.00002 -3.14047 D140 -0.00110 0.00000 0.00001 0.00000 0.00001 -0.00109 D141 0.00169 -0.00000 -0.00002 0.00000 -0.00002 0.00167 D142 3.14046 -0.00000 -0.00002 -0.00000 -0.00002 3.14045 D143 -3.13771 0.00000 -0.00000 0.00000 -0.00000 -3.13771 D144 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00106 D145 0.00142 -0.00000 -0.00002 0.00001 -0.00001 0.00141 D146 3.14140 0.00000 0.00000 0.00001 0.00002 3.14141 D147 -3.13737 -0.00000 -0.00002 0.00001 -0.00001 -3.13738 D148 0.00261 0.00000 0.00000 0.00002 0.00002 0.00262 D149 3.07346 -0.00000 -0.00007 0.00004 -0.00003 3.07343 D150 -0.07006 -0.00000 -0.00007 0.00005 -0.00002 -0.07008 D151 0.00768 0.00000 0.00006 -0.00004 0.00002 0.00771 D152 -3.13584 0.00000 0.00006 -0.00003 0.00003 -3.13581 D153 -3.10726 -0.00000 0.00005 -0.00004 0.00002 -3.10724 D154 0.03068 -0.00000 0.00004 -0.00003 0.00002 0.03070 D155 -0.04046 -0.00000 -0.00007 0.00004 -0.00003 -0.04050 D156 3.09747 -0.00000 -0.00008 0.00005 -0.00003 3.09744 D157 0.02405 -0.00000 -0.00002 0.00002 -0.00000 0.02405 D158 -3.12726 -0.00000 -0.00001 0.00001 0.00000 -3.12726 D159 -3.11563 -0.00000 -0.00001 0.00001 -0.00001 -3.11564 D160 0.01624 -0.00000 -0.00001 0.00000 -0.00000 0.01624 D161 -0.02337 -0.00000 -0.00002 0.00001 -0.00001 -0.02338 D162 3.12607 0.00000 0.00001 -0.00000 0.00000 3.12607 D163 3.12801 -0.00000 -0.00003 0.00001 -0.00002 3.12799 D164 -0.00574 0.00000 -0.00000 -0.00000 -0.00000 -0.00574 D165 -0.00905 0.00000 0.00001 -0.00000 0.00000 -0.00905 D166 -3.13548 0.00000 0.00003 -0.00002 0.00001 -3.13547 D167 3.12471 -0.00000 -0.00002 0.00001 -0.00001 3.12470 D168 -0.00172 -0.00000 0.00000 -0.00001 -0.00000 -0.00173 D169 0.04165 0.00000 0.00004 -0.00002 0.00002 0.04167 D170 -3.09635 0.00000 0.00005 -0.00003 0.00002 -3.09633 D171 -3.11504 0.00000 0.00002 -0.00001 0.00001 -3.11502 D172 0.03016 0.00000 0.00003 -0.00002 0.00001 0.03017 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-3.044040D-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 -1.297380 -0.202463 -0.091986 2 8 0 0.009503 -0.232467 -1.162769 3 6 0 0.499482 -1.595356 -1.009928 4 6 0 -0.473149 -2.023008 0.108383 5 6 0 0.081942 -2.483041 1.448301 6 1 0 0.591725 -3.447793 1.363452 7 1 0 0.791707 -1.774103 1.875389 8 1 0 -0.723451 -2.610856 2.175475 9 1 0 -1.156323 -2.782785 -0.272940 10 6 0 1.986322 -1.581464 -0.682699 11 6 0 2.698001 -0.383391 -0.626325 12 6 0 4.059081 -0.400036 -0.354700 13 6 0 4.748217 -1.581962 -0.139396 14 6 0 4.038884 -2.777678 -0.206724 15 6 0 2.677479 -2.779586 -0.478017 16 1 0 2.151193 -3.724667 -0.528047 17 1 0 4.559094 -3.714442 -0.045404 18 1 0 5.808809 -1.574993 0.071313 19 35 0 5.012944 1.267702 -0.282540 20 1 0 2.186657 0.549774 -0.808660 21 6 0 0.257830 -2.327487 -2.335429 22 1 0 0.815683 -1.849225 -3.142816 23 1 0 0.573698 -3.370241 -2.271529 24 1 0 -0.804936 -2.306009 -2.584680 25 6 0 -1.014457 0.378279 1.647083 26 6 0 0.156762 1.098326 1.896044 27 6 0 0.462945 1.537089 3.178881 28 6 0 -0.404873 1.273603 4.233777 29 6 0 -1.578452 0.568783 3.993816 30 6 0 -1.879505 0.118905 2.710701 31 1 0 -2.804849 -0.417669 2.548409 32 1 0 -2.267924 0.367841 4.805658 33 1 0 -0.170336 1.619765 5.233318 34 1 0 1.378282 2.090933 3.350763 35 1 0 0.833851 1.328535 1.082857 36 6 0 -1.703695 1.550829 -0.770793 37 6 0 -1.246440 2.038506 -1.999942 38 6 0 -1.614154 3.302776 -2.458358 39 6 0 -2.450479 4.110447 -1.698526 40 6 0 -2.918442 3.641277 -0.474914 41 6 0 -2.548177 2.379979 -0.023529 42 1 0 -2.929123 2.043720 0.933221 43 1 0 -3.571175 4.258847 0.131569 44 1 0 -2.733797 5.094808 -2.052704 45 1 0 -1.240045 3.653937 -3.413535 46 1 0 -0.594216 1.428467 -2.607212 47 6 0 -3.043279 -0.854860 -0.307681 48 6 0 -3.881817 -0.381833 -1.320187 49 6 0 -5.145904 -0.931321 -1.519440 50 6 0 -5.607815 -1.945874 -0.691488 51 6 0 -4.785153 -2.428611 0.322366 52 6 0 -3.510187 -1.904927 0.494085 53 1 0 -2.876343 -2.327555 1.262292 54 1 0 -5.130990 -3.224118 0.972152 55 1 0 -6.596893 -2.363850 -0.837087 56 1 0 -5.771121 -0.554946 -2.320566 57 1 0 -3.553337 0.423542 -1.962022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767259 0.0815337 0.0759486 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 3782.3944065123 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.79D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 -0.000040 0.000022 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. SCF Done: E(RB3LYP) = -4073.66713362 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0021 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 0.000005221 0.000008935 0.000002284 2 8 0.000004162 -0.000021004 -0.000000665 3 6 -0.000014083 0.000003997 0.000003488 4 6 -0.000002703 0.000013058 -0.000003126 5 6 0.000000156 -0.000000049 0.000000739 6 1 -0.000000792 -0.000001186 -0.000000590 7 1 0.000001582 -0.000000501 -0.000000802 8 1 -0.000000649 -0.000000980 0.000000769 9 1 0.000001382 -0.000001012 0.000002736 10 6 0.000014749 0.000001631 0.000005626 11 6 -0.000000233 -0.000021485 0.000018484 12 6 -0.000015937 0.000013497 -0.000011909 13 6 0.000017400 0.000002377 0.000000565 14 6 0.000002427 -0.000018382 0.000015225 15 6 -0.000022581 0.000016096 -0.000018849 16 1 0.000006971 -0.000004839 0.000002914 17 1 0.000000110 0.000002020 -0.000002851 18 1 -0.000005864 -0.000003280 -0.000001129 19 35 0.000001710 -0.000003149 0.000001334 20 1 0.000000712 0.000004179 -0.000004544 21 6 0.000006176 -0.000004845 0.000001369 22 1 0.000000228 -0.000002325 -0.000001175 23 1 0.000001330 0.000000800 0.000000943 24 1 0.000000093 -0.000001996 -0.000001358 25 6 -0.000003729 -0.000000658 0.000006951 26 6 -0.000002760 0.000001991 -0.000001692 27 6 0.000000486 -0.000000408 -0.000001805 28 6 -0.000001128 -0.000000120 -0.000000285 29 6 -0.000001300 0.000000900 0.000000568 30 6 -0.000002385 -0.000000056 -0.000002467 31 1 -0.000001354 -0.000001519 -0.000000079 32 1 -0.000000203 0.000000406 -0.000000345 33 1 -0.000000864 0.000000460 -0.000000473 34 1 -0.000001201 0.000000423 -0.000000430 35 1 0.000000412 -0.000000093 -0.000001175 36 6 0.000000482 0.000008713 -0.000002509 37 6 0.000001767 -0.000000459 0.000000774 38 6 -0.000000847 0.000000557 -0.000000251 39 6 0.000000140 0.000001482 0.000001067 40 6 0.000001356 -0.000000186 -0.000000394 41 6 -0.000000272 -0.000002190 0.000001518 42 1 0.000001542 0.000000327 -0.000000923 43 1 0.000000127 0.000001249 0.000000061 44 1 0.000000175 0.000001368 0.000000110 45 1 0.000000289 0.000000922 0.000000149 46 1 -0.000000496 0.000000855 -0.000000809 47 6 -0.000003102 -0.000003249 -0.000014312 48 6 0.000002868 0.000000334 0.000000918 49 6 0.000000804 0.000001025 0.000000246 50 6 0.000000470 0.000000448 -0.000000098 51 6 0.000000352 0.000000131 0.000001168 52 6 0.000001509 0.000002113 0.000001778 53 1 0.000001506 0.000001566 0.000000636 54 1 0.000000731 0.000000017 0.000000505 55 1 0.000001191 0.000000363 0.000000691 56 1 0.000000890 0.000000486 0.000000636 57 1 0.000000977 0.000001247 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022581 RMS 0.000005616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015039 RMS 0.000002680 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= 4.77D-08 DEPred=-3.04D-08 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.26D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00227 0.00313 0.00326 0.00437 0.00488 Eigenvalues --- 0.00730 0.00825 0.00972 0.01213 0.01338 Eigenvalues --- 0.01432 0.01918 0.02101 0.02120 0.02124 Eigenvalues --- 0.02140 0.02159 0.02160 0.02165 0.02171 Eigenvalues --- 0.02177 0.02182 0.02190 0.02195 0.02196 Eigenvalues --- 0.02200 0.02204 0.02207 0.02211 0.02212 Eigenvalues --- 0.02213 0.02214 0.02214 0.02217 0.02217 Eigenvalues --- 0.02218 0.02222 0.02225 0.02227 0.02245 Eigenvalues --- 0.02263 0.02273 0.02289 0.02386 0.02636 Eigenvalues --- 0.03030 0.04137 0.04927 0.05385 0.05418 Eigenvalues --- 0.05551 0.05609 0.05634 0.05901 0.07226 Eigenvalues --- 0.09199 0.10011 0.10669 0.13412 0.13936 Eigenvalues --- 0.14212 0.15360 0.15784 0.15943 0.15973 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 0.16018 0.16062 0.16069 0.16157 Eigenvalues --- 0.16346 0.16429 0.17192 0.18488 0.19527 Eigenvalues --- 0.21305 0.21969 0.21994 0.21998 0.22002 Eigenvalues --- 0.22002 0.22010 0.22052 0.22203 0.23409 Eigenvalues --- 0.23469 0.23513 0.23564 0.23695 0.24263 Eigenvalues --- 0.25238 0.25624 0.27127 0.28683 0.28783 Eigenvalues --- 0.29795 0.30427 0.31781 0.33907 0.34427 Eigenvalues --- 0.34534 0.34612 0.34618 0.34692 0.34781 Eigenvalues --- 0.34897 0.35176 0.35478 0.35503 0.35531 Eigenvalues --- 0.35535 0.35540 0.35546 0.35554 0.35554 Eigenvalues --- 0.35564 0.35580 0.35622 0.35661 0.35779 Eigenvalues --- 0.35830 0.35867 0.35900 0.36085 0.36161 Eigenvalues --- 0.36550 0.39609 0.42248 0.42264 0.42425 Eigenvalues --- 0.42434 0.42673 0.42882 0.43092 0.45084 Eigenvalues --- 0.45977 0.46053 0.46402 0.46585 0.46621 Eigenvalues --- 0.46770 0.46840 0.46969 0.47058 0.47130 Eigenvalues --- 0.47251 0.47305 0.47350 0.47412 0.47711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.61407363D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.76803 0.65863 -0.29137 -0.07826 -0.05271 RFO-DIIS coefs: -0.00256 0.01052 -0.01227 0.00000 Iteration 1 RMS(Cart)= 0.00026278 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19326 0.00001 -0.00002 0.00001 -0.00000 3.19325 R2 3.79543 -0.00000 0.00001 0.00000 0.00001 3.79544 R3 3.50577 0.00000 -0.00003 0.00001 -0.00002 3.50575 R4 3.63491 -0.00000 -0.00001 -0.00003 -0.00005 3.63487 R5 3.54560 0.00001 0.00000 0.00006 0.00006 3.54566 R6 2.75207 -0.00000 0.00002 -0.00001 0.00001 2.75208 R7 2.91503 0.00000 -0.00007 0.00008 0.00001 2.91504 R8 2.87708 0.00001 -0.00003 0.00003 0.00001 2.87709 R9 2.89774 -0.00000 0.00004 -0.00005 -0.00001 2.89773 R10 2.87533 0.00000 -0.00003 0.00002 -0.00001 2.87532 R11 2.06092 -0.00000 0.00001 -0.00001 0.00000 2.06093 R12 2.06821 -0.00000 0.00001 -0.00001 0.00000 2.06821 R13 2.06038 -0.00000 0.00001 -0.00001 0.00000 2.06038 R14 2.06472 -0.00000 -0.00000 0.00000 -0.00000 2.06472 R15 2.63550 0.00001 -0.00001 -0.00001 -0.00002 2.63549 R16 2.64230 -0.00001 0.00002 -0.00000 0.00002 2.64232 R17 2.62298 -0.00001 0.00004 -0.00002 0.00002 2.62300 R18 2.04013 0.00000 -0.00000 -0.00000 -0.00001 2.04012 R19 2.61726 0.00001 -0.00003 0.00001 -0.00001 2.61725 R20 3.63320 0.00000 -0.00001 0.00001 -0.00000 3.63319 R21 2.63034 -0.00001 0.00001 0.00000 0.00002 2.63035 R22 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R23 2.62327 0.00002 -0.00005 0.00003 -0.00002 2.62325 R24 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 R25 2.04637 0.00000 -0.00002 0.00002 0.00001 2.04638 R26 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06301 R27 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R28 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R29 2.64035 -0.00000 0.00000 -0.00000 -0.00000 2.64035 R30 2.63674 0.00000 0.00000 0.00000 0.00001 2.63674 R31 2.62661 0.00000 -0.00000 0.00000 0.00000 2.62661 R32 2.04642 -0.00000 -0.00000 0.00000 -0.00000 2.04642 R33 2.62892 -0.00000 -0.00000 -0.00000 -0.00000 2.62892 R34 2.04765 0.00000 0.00000 -0.00000 -0.00000 2.04765 R35 2.62641 -0.00000 0.00000 -0.00000 0.00000 2.62641 R36 2.04747 -0.00000 -0.00000 0.00000 0.00000 2.04747 R37 2.63168 -0.00000 -0.00001 0.00000 -0.00000 2.63168 R38 2.04827 0.00000 -0.00000 0.00000 -0.00000 2.04827 R39 2.04450 -0.00000 -0.00000 -0.00000 -0.00000 2.04449 R40 2.64408 -0.00000 0.00000 -0.00001 -0.00001 2.64407 R41 2.64497 -0.00000 0.00000 -0.00000 0.00000 2.64497 R42 2.63462 0.00000 0.00000 -0.00000 0.00000 2.63462 R43 2.04083 -0.00000 -0.00001 0.00001 0.00000 2.04084 R44 2.62469 -0.00000 -0.00000 0.00000 -0.00000 2.62469 R45 2.04897 0.00000 -0.00000 0.00000 -0.00000 2.04897 R46 2.62960 0.00000 0.00000 0.00000 0.00000 2.62960 R47 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R48 2.62646 -0.00000 -0.00000 0.00000 -0.00000 2.62646 R49 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R50 2.04716 0.00000 0.00001 -0.00000 0.00000 2.04716 R51 2.64026 0.00000 -0.00000 0.00001 0.00000 2.64026 R52 2.64796 0.00000 -0.00000 0.00000 0.00000 2.64796 R53 2.63178 0.00000 -0.00000 0.00000 0.00000 2.63178 R54 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R55 2.62406 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R57 2.63053 -0.00000 0.00000 -0.00000 -0.00000 2.63053 R58 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R59 2.62480 -0.00000 0.00000 -0.00000 -0.00000 2.62480 R60 2.04811 0.00000 0.00000 -0.00000 0.00000 2.04811 R61 2.04450 -0.00000 -0.00000 0.00000 -0.00000 2.04450 A1 1.29713 -0.00000 -0.00000 0.00001 0.00000 1.29713 A2 2.07331 -0.00001 -0.00012 -0.00006 -0.00018 2.07313 A3 1.52671 0.00000 0.00005 -0.00006 -0.00001 1.52671 A4 2.26613 0.00001 0.00010 0.00007 0.00017 2.26630 A5 1.69879 0.00001 -0.00002 0.00007 0.00005 1.69884 A6 2.81806 0.00000 0.00003 -0.00006 -0.00003 2.81803 A7 1.64903 0.00000 -0.00004 0.00001 -0.00003 1.64901 A8 1.64857 -0.00001 0.00005 -0.00003 0.00002 1.64859 A9 1.93748 -0.00000 0.00001 -0.00000 0.00001 1.93749 A10 1.65069 -0.00000 -0.00004 0.00002 -0.00002 1.65067 A11 1.78270 0.00000 -0.00001 0.00001 0.00000 1.78270 A12 1.69450 -0.00000 0.00001 -0.00001 0.00000 1.69450 A13 1.92047 0.00000 -0.00004 0.00005 0.00001 1.92048 A14 1.87872 0.00000 -0.00000 0.00001 0.00000 1.87872 A15 2.05158 0.00000 -0.00007 0.00008 0.00001 2.05159 A16 1.97680 -0.00000 0.00003 -0.00003 -0.00000 1.97679 A17 1.92202 -0.00000 0.00006 -0.00008 -0.00002 1.92200 A18 1.50589 0.00000 0.00001 -0.00001 -0.00000 1.50588 A19 2.10787 0.00000 0.00007 -0.00003 0.00005 2.10792 A20 1.91721 -0.00000 -0.00008 0.00003 -0.00005 1.91716 A21 2.08543 -0.00000 -0.00005 0.00005 -0.00000 2.08543 A22 1.91201 0.00000 -0.00003 0.00001 -0.00002 1.91199 A23 1.90266 0.00000 0.00006 -0.00004 0.00002 1.90268 A24 1.94784 0.00000 -0.00001 0.00001 0.00000 1.94784 A25 1.96693 0.00000 -0.00002 0.00002 -0.00000 1.96692 A26 1.93108 -0.00000 0.00001 0.00000 0.00002 1.93110 A27 1.87582 -0.00000 0.00001 -0.00001 -0.00000 1.87581 A28 1.86693 -0.00000 -0.00001 0.00000 -0.00001 1.86692 A29 1.87048 -0.00000 0.00002 -0.00002 0.00000 1.87048 A30 2.11165 0.00001 -0.00008 0.00011 0.00002 2.11168 A31 2.10177 -0.00000 0.00008 -0.00010 -0.00002 2.10175 A32 2.06911 -0.00000 0.00001 -0.00001 -0.00000 2.06910 A33 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A34 2.08750 -0.00001 0.00017 -0.00015 0.00002 2.08751 A35 2.10351 0.00001 -0.00017 0.00015 -0.00002 2.10349 A36 2.12771 0.00000 -0.00001 0.00001 -0.00000 2.12771 A37 2.07538 0.00001 -0.00005 0.00004 -0.00001 2.07537 A38 2.08008 -0.00001 0.00006 -0.00005 0.00001 2.08009 A39 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A40 2.10926 -0.00001 0.00007 -0.00005 0.00002 2.10928 A41 2.11156 0.00001 -0.00007 0.00005 -0.00002 2.11154 A42 2.10647 -0.00000 0.00003 -0.00003 -0.00000 2.10646 A43 2.08379 0.00001 -0.00006 0.00005 -0.00001 2.08378 A44 2.09293 -0.00000 0.00003 -0.00002 0.00001 2.09294 A45 2.10854 0.00000 -0.00002 0.00002 0.00001 2.10855 A46 2.09536 0.00001 -0.00015 0.00015 -0.00001 2.09535 A47 2.07928 -0.00001 0.00017 -0.00017 -0.00000 2.07928 A48 1.92794 -0.00000 0.00001 -0.00001 -0.00000 1.92794 A49 1.93901 0.00000 -0.00003 0.00004 0.00000 1.93901 A50 1.91914 -0.00000 0.00007 -0.00007 -0.00001 1.91913 A51 1.89017 0.00000 -0.00002 0.00002 0.00000 1.89017 A52 1.89647 0.00000 -0.00001 0.00002 0.00000 1.89647 A53 1.89006 0.00000 -0.00001 0.00001 -0.00000 1.89006 A54 2.04451 -0.00000 0.00002 -0.00001 0.00001 2.04451 A55 2.16740 0.00000 -0.00002 0.00002 0.00000 2.16740 A56 2.07107 -0.00000 -0.00000 -0.00000 -0.00001 2.07106 A57 2.10806 0.00000 -0.00000 0.00000 0.00000 2.10806 A58 2.09424 -0.00000 -0.00001 0.00000 -0.00001 2.09423 A59 2.08084 -0.00000 0.00001 -0.00001 0.00000 2.08085 A60 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A61 2.08729 -0.00000 0.00000 -0.00001 -0.00000 2.08729 A62 2.09842 0.00000 -0.00000 0.00000 0.00000 2.09842 A63 2.08503 -0.00000 0.00000 -0.00001 -0.00000 2.08503 A64 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A65 2.09912 0.00000 -0.00000 0.00000 0.00000 2.09912 A66 2.10069 0.00000 -0.00001 0.00001 0.00000 2.10069 A67 2.09650 -0.00000 0.00000 -0.00000 -0.00000 2.09650 A68 2.08599 -0.00000 0.00000 -0.00000 0.00000 2.08599 A69 2.10397 0.00000 0.00001 -0.00000 0.00000 2.10397 A70 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A71 2.07524 -0.00000 -0.00000 -0.00000 -0.00001 2.07523 A72 2.16359 0.00000 0.00006 -0.00006 -0.00000 2.16359 A73 2.07032 -0.00000 -0.00006 0.00005 -0.00001 2.07031 A74 2.04846 0.00000 0.00000 0.00001 0.00001 2.04848 A75 2.11615 -0.00000 -0.00001 0.00000 -0.00001 2.11615 A76 2.08800 0.00000 0.00000 -0.00001 -0.00000 2.08800 A77 2.07903 0.00000 0.00000 0.00001 0.00001 2.07903 A78 2.10164 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A79 2.08558 0.00000 0.00000 0.00000 0.00000 2.08559 A80 2.09596 0.00000 -0.00000 0.00000 -0.00000 2.09596 A81 2.08000 0.00000 0.00000 0.00000 0.00000 2.08001 A82 2.10223 -0.00000 0.00000 -0.00000 -0.00000 2.10223 A83 2.10095 0.00000 -0.00000 0.00000 -0.00000 2.10095 A84 2.09666 -0.00000 -0.00000 0.00000 -0.00000 2.09666 A85 2.09710 0.00000 -0.00000 -0.00000 -0.00000 2.09710 A86 2.08942 0.00000 0.00001 -0.00000 0.00000 2.08942 A87 2.12344 -0.00000 0.00001 -0.00001 -0.00001 2.12344 A88 2.09417 -0.00000 -0.00002 0.00001 -0.00000 2.09417 A89 2.06557 0.00000 0.00001 -0.00000 0.00001 2.06558 A90 2.12241 -0.00000 -0.00001 0.00001 0.00001 2.12242 A91 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10001 A92 2.05826 -0.00000 0.00000 -0.00002 -0.00001 2.05824 A93 2.11164 0.00000 -0.00000 0.00001 0.00001 2.11164 A94 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A95 2.07697 -0.00000 0.00000 -0.00001 -0.00001 2.07696 A96 2.10006 -0.00000 0.00000 -0.00000 0.00000 2.10006 A97 2.08565 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A98 2.09744 0.00000 -0.00000 0.00000 -0.00000 2.09744 A99 2.08410 -0.00000 0.00000 -0.00001 -0.00000 2.08410 A100 2.10058 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0.00000 -0.00019 0.00012 -0.00007 -0.05949 D49 -2.27119 0.00000 -0.00021 0.00013 -0.00008 -2.27126 D50 -1.91283 -0.00000 -0.00007 0.00003 -0.00004 -1.91287 D51 2.21451 -0.00000 -0.00014 0.00005 -0.00009 2.21441 D52 0.00273 -0.00000 -0.00015 0.00005 -0.00010 0.00264 D53 -0.04986 -0.00000 -0.00010 -0.00004 -0.00014 -0.05000 D54 3.13113 -0.00000 -0.00013 0.00003 -0.00010 3.13103 D55 -1.96580 -0.00000 -0.00005 -0.00010 -0.00016 -1.96596 D56 1.21518 -0.00000 -0.00008 -0.00003 -0.00012 1.21506 D57 2.01839 0.00000 -0.00009 -0.00005 -0.00014 2.01825 D58 -1.08381 0.00000 -0.00012 0.00002 -0.00010 -1.08391 D59 1.07897 0.00000 0.00003 -0.00002 0.00001 1.07898 D60 -3.10618 0.00000 -0.00001 0.00002 0.00001 -3.10616 D61 -1.01406 0.00000 -0.00000 0.00001 0.00001 -1.01405 D62 2.93112 -0.00000 0.00006 -0.00004 0.00001 2.93113 D63 -1.25403 -0.00000 0.00002 -0.00000 0.00002 -1.25401 D64 0.83809 -0.00000 0.00002 -0.00001 0.00001 0.83810 D65 -1.01473 -0.00000 0.00004 -0.00004 0.00001 -1.01473 D66 1.08330 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-0.00009 0.00001 0.04169 D103 0.01103 0.00000 -0.00003 0.00007 0.00004 0.01107 D104 -3.12067 0.00000 -0.00002 0.00005 0.00003 -3.12064 D105 3.11822 0.00000 -0.00007 0.00006 -0.00001 3.11821 D106 -0.04507 0.00000 -0.00010 0.00007 -0.00002 -0.04510 D107 -0.00104 -0.00000 0.00005 -0.00009 -0.00004 -0.00107 D108 3.11886 -0.00000 0.00002 -0.00007 -0.00005 3.11881 D109 -0.01071 -0.00000 -0.00001 -0.00001 -0.00002 -0.01073 D110 3.13776 -0.00000 0.00000 -0.00002 -0.00002 3.13774 D111 3.12107 -0.00000 -0.00002 0.00001 -0.00001 3.12106 D112 -0.01365 0.00000 -0.00000 -0.00000 -0.00001 -0.01365 D113 0.00021 -0.00000 0.00002 -0.00003 -0.00001 0.00020 D114 -3.13559 0.00000 0.00001 -0.00000 0.00000 -3.13559 D115 3.13488 -0.00000 0.00001 -0.00002 -0.00001 3.13487 D116 -0.00091 -0.00000 -0.00001 0.00001 -0.00000 -0.00091 D117 0.00974 0.00000 0.00000 0.00001 0.00001 0.00976 D118 -3.12887 0.00000 -0.00001 0.00003 0.00002 -3.12885 D119 -3.13765 0.00000 0.00002 -0.00002 0.00000 -3.13764 D120 0.00693 0.00000 0.00001 -0.00000 0.00001 0.00694 D121 -0.00935 0.00000 -0.00004 0.00005 0.00001 -0.00934 D122 -3.12960 0.00000 -0.00001 0.00003 0.00002 -3.12958 D123 3.12927 0.00000 -0.00003 0.00003 0.00000 3.12928 D124 0.00903 0.00000 -0.00000 0.00002 0.00002 0.00905 D125 3.10202 0.00000 -0.00001 0.00002 0.00002 3.10204 D126 -0.04224 0.00000 -0.00002 0.00004 0.00002 -0.04221 D127 0.00433 -0.00000 0.00001 -0.00005 -0.00004 0.00429 D128 -3.13994 0.00000 0.00000 -0.00003 -0.00003 -3.13997 D129 -3.10446 -0.00000 -0.00000 -0.00002 -0.00002 -3.10449 D130 0.03874 -0.00000 0.00001 -0.00004 -0.00003 0.03872 D131 -0.00434 0.00000 -0.00002 0.00004 0.00003 -0.00431 D132 3.13887 0.00000 -0.00000 0.00003 0.00002 3.13889 D133 -0.00140 0.00000 -0.00000 0.00002 0.00002 -0.00138 D134 3.13741 0.00000 0.00000 0.00002 0.00002 3.13743 D135 -3.14034 -0.00000 0.00001 0.00001 0.00002 -3.14032 D136 -0.00152 -0.00000 0.00001 0.00000 0.00001 -0.00151 D137 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D138 3.13771 -0.00000 0.00000 -0.00001 -0.00000 3.13771 D139 -3.14047 -0.00000 -0.00000 0.00001 0.00001 -3.14046 D140 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D141 0.00167 -0.00000 -0.00001 -0.00001 -0.00002 0.00166 D142 3.14045 -0.00000 -0.00001 -0.00001 -0.00001 3.14043 D143 -3.13771 -0.00000 -0.00001 0.00000 -0.00001 -3.13772 D144 0.00106 -0.00000 -0.00001 0.00000 -0.00000 0.00106 D145 0.00141 0.00000 0.00002 -0.00002 -0.00000 0.00141 D146 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D147 -3.13738 0.00000 0.00001 -0.00002 -0.00000 -3.13738 D148 0.00262 -0.00000 -0.00000 0.00000 0.00000 0.00263 D149 3.07343 -0.00000 -0.00002 -0.00001 -0.00003 3.07340 D150 -0.07008 -0.00000 -0.00004 0.00000 -0.00003 -0.07011 D151 0.00771 0.00000 0.00001 0.00004 0.00004 0.00775 D152 -3.13581 0.00000 -0.00001 0.00005 0.00004 -3.13577 D153 -3.10724 0.00000 0.00002 0.00001 0.00003 -3.10721 D154 0.03070 -0.00000 0.00002 0.00001 0.00002 0.03072 D155 -0.04050 -0.00000 -0.00001 -0.00003 -0.00004 -0.04054 D156 3.09744 -0.00000 -0.00001 -0.00004 -0.00005 3.09739 D157 0.02405 -0.00000 -0.00000 -0.00001 -0.00001 0.02404 D158 -3.12726 -0.00000 -0.00000 -0.00001 -0.00001 -3.12726 D159 -3.11564 -0.00000 0.00001 -0.00002 -0.00002 -3.11566 D160 0.01624 -0.00000 0.00001 -0.00002 -0.00001 0.01623 D161 -0.02338 -0.00000 0.00000 -0.00002 -0.00001 -0.02339 D162 3.12607 0.00000 -0.00000 0.00001 0.00000 3.12607 D163 3.12799 -0.00000 0.00000 -0.00002 -0.00002 3.12797 D164 -0.00574 0.00000 -0.00000 0.00000 -0.00000 -0.00574 D165 -0.00905 0.00000 -0.00000 0.00002 0.00001 -0.00903 D166 -3.13547 0.00000 -0.00000 0.00002 0.00002 -3.13545 D167 3.12470 -0.00000 0.00000 -0.00001 -0.00001 3.12469 D168 -0.00173 0.00000 0.00000 -0.00000 0.00000 -0.00173 D169 0.04167 0.00000 0.00001 0.00001 0.00002 0.04168 D170 -3.09633 0.00000 0.00001 0.00001 0.00002 -3.09630 D171 -3.11502 0.00000 0.00001 0.00000 0.00001 -3.11501 D172 0.03017 0.00000 0.00001 0.00001 0.00002 0.03019 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.293739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0085 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8552 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9235 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8762 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4563 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5225 -DE/DX = 0.0 ! ! R9 R(3,21) 1.5334 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5216 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0926 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3946 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3982 -DE/DX = 0.0 ! ! R17 R(11,12) 1.388 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0796 -DE/DX = 0.0 ! ! R19 R(12,13) 1.385 -DE/DX = 0.0 ! ! R20 R(12,19) 1.9226 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3919 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0813 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3882 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0836 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0829 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0917 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0914 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0918 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3953 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3899 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0829 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3912 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3898 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3926 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0839 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0819 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3992 -DE/DX = 0.0 ! ! R41 R(36,41) 1.3997 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3942 -DE/DX = 0.0 ! ! R43 R(37,46) 1.08 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3889 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3915 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3899 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0833 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3972 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4012 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3927 -DE/DX = 0.0 ! ! R54 R(48,57) 1.081 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3886 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0837 -DE/DX = 0.0 ! ! R57 R(50,51) 1.392 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0836 -DE/DX = 0.0 ! ! R59 R(51,52) 1.389 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0838 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.32 -DE/DX = 0.0 ! ! A2 A(2,1,25) 118.7919 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.4742 -DE/DX = 0.0 ! ! A4 A(2,1,47) 129.8398 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.3336 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.463 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.4826 -DE/DX = 0.0 ! ! A8 A(25,1,36) 94.4559 -DE/DX = 0.0 ! ! A9 A(25,1,47) 111.0096 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.5778 -DE/DX = 0.0 ! ! A11 A(1,2,3) 102.1411 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0878 -DE/DX = 0.0 ! ! A13 A(2,3,10) 110.0346 -DE/DX = 0.0 ! ! A14 A(2,3,21) 107.6425 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.547 -DE/DX = 0.0 ! ! A16 A(4,3,21) 113.2621 -DE/DX = 0.0 ! ! A17 A(10,3,21) 110.1235 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.2809 -DE/DX = 0.0 ! ! A19 A(1,4,5) 120.7721 -DE/DX = 0.0 ! ! A20 A(1,4,9) 109.8483 -DE/DX = 0.0 ! ! A21 A(3,4,5) 119.4862 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.5502 -DE/DX = 0.0 ! ! A23 A(5,4,9) 109.0144 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.6028 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.6966 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.6429 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.4765 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.9673 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.1707 -DE/DX = 0.0 ! ! A30 A(3,10,11) 120.9888 -DE/DX = 0.0 ! ! A31 A(3,10,15) 120.4226 -DE/DX = 0.0 ! ! A32 A(11,10,15) 118.5512 -DE/DX = 0.0 ! ! A33 A(10,11,12) 119.8675 -DE/DX = 0.0 ! ! A34 A(10,11,20) 119.6047 -DE/DX = 0.0 ! ! A35 A(12,11,20) 120.522 -DE/DX = 0.0 ! ! A36 A(11,12,13) 121.909 -DE/DX = 0.0 ! ! A37 A(11,12,19) 118.9105 -DE/DX = 0.0 ! ! A38 A(13,12,19) 119.1801 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.1644 -DE/DX = 0.0 ! ! A40 A(12,13,18) 120.8516 -DE/DX = 0.0 ! ! A41 A(14,13,18) 120.9836 -DE/DX = 0.0 ! ! A42 A(13,14,15) 120.6916 -DE/DX = 0.0 ! ! A43 A(13,14,17) 119.3924 -DE/DX = 0.0 ! ! A44 A(15,14,17) 119.916 -DE/DX = 0.0 ! ! A45 A(10,15,14) 120.8106 -DE/DX = 0.0 ! ! A46 A(10,15,16) 120.0551 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.1342 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.4627 -DE/DX = 0.0 ! ! A49 A(3,21,23) 111.0968 -DE/DX = 0.0 ! ! A50 A(3,21,24) 109.9587 -DE/DX = 0.0 ! ! A51 A(22,21,23) 108.2986 -DE/DX = 0.0 ! ! A52 A(22,21,24) 108.6595 -DE/DX = 0.0 ! ! A53 A(23,21,24) 108.2927 -DE/DX = 0.0 ! ! A54 A(1,25,26) 117.1418 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.1831 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.6635 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.783 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.991 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.2236 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1754 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.5929 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.2305 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4637 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2646 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2708 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3606 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.1207 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.5184 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5485 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.5376 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.9024 -DE/DX = 0.0 ! ! A72 A(1,36,37) 123.9646 -DE/DX = 0.0 ! ! A73 A(1,36,41) 118.6208 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.3683 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.2466 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.6338 -DE/DX = 0.0 ! ! A77 A(38,37,46) 119.1195 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.4149 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.4951 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.0898 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1754 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.449 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3755 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.1301 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1551 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7147 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.6643 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9871 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.3485 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.6051 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.3216 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9294 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.9878 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0106 -DE/DX = 0.0 ! ! A95 A(49,48,57) 119.0015 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.3248 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.4987 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1742 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4103 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3541 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2341 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1171 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1737 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.7036 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1753 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.2517 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.5726 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 2.9787 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 92.8076 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -173.4946 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -79.6391 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -2.7549 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.6143 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -112.2092 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -120.6752 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 1.6939 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 129.8705 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 8.3907 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 130.7599 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -101.0636 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 127.4438 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -110.187 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 17.9895 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 16.9588 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -161.779 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 93.0603 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -85.6775 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -72.605 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 108.6571 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -169.2481 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 12.0141 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 20.0007 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -162.5436 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 9.2643 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -173.2799 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 138.694 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -43.8502 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -109.7752 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 67.6805 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -60.2228 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 115.3278 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -133.5054 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 42.0452 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 126.8657 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -57.5837 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 30.3058 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -154.1436 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -3.7637 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -126.5426 -DE/DX = 0.0 ! ! D43 D(1,2,3,21) 113.4407 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.1016 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -120.4192 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 112.8555 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 120.1167 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -3.4041 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -130.1294 -DE/DX = 0.0 ! ! D50 D(21,3,4,1) -109.5972 -DE/DX = 0.0 ! ! D51 D(21,3,4,5) 126.8821 -DE/DX = 0.0 ! ! D52 D(21,3,4,9) 0.1567 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -2.8565 -DE/DX = 0.0 ! ! D54 D(2,3,10,15) 179.4004 -DE/DX = 0.0 ! ! D55 D(4,3,10,11) -112.6323 -DE/DX = 0.0 ! ! D56 D(4,3,10,15) 69.6247 -DE/DX = 0.0 ! ! D57 D(21,3,10,11) 115.6453 -DE/DX = 0.0 ! ! D58 D(21,3,10,15) -62.0978 -DE/DX = 0.0 ! ! D59 D(2,3,21,22) 61.8204 -DE/DX = 0.0 ! ! D60 D(2,3,21,23) -177.9709 -DE/DX = 0.0 ! ! D61 D(2,3,21,24) -58.1016 -DE/DX = 0.0 ! ! D62 D(4,3,21,22) 167.9408 -DE/DX = 0.0 ! ! D63 D(4,3,21,23) -71.8506 -DE/DX = 0.0 ! ! D64 D(4,3,21,24) 48.0188 -DE/DX = 0.0 ! ! D65 D(10,3,21,22) -58.14 -DE/DX = 0.0 ! ! D66 D(10,3,21,23) 62.0687 -DE/DX = 0.0 ! ! D67 D(10,3,21,24) -178.062 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -173.7265 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -52.6801 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 67.2881 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -69.2502 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 51.7962 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 171.7644 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 57.7253 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) 178.7717 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -61.2602 -DE/DX = 0.0 ! ! D77 D(3,10,11,12) -178.5917 -DE/DX = 0.0 ! ! D78 D(3,10,11,20) 0.5423 -DE/DX = 0.0 ! ! D79 D(15,10,11,12) -0.8074 -DE/DX = 0.0 ! ! D80 D(15,10,11,20) 178.3266 -DE/DX = 0.0 ! ! D81 D(3,10,15,14) 178.6495 -DE/DX = 0.0 ! ! D82 D(3,10,15,16) -1.4773 -DE/DX = 0.0 ! ! D83 D(11,10,15,14) 0.8521 -DE/DX = 0.0 ! ! D84 D(11,10,15,16) -179.2746 -DE/DX = 0.0 ! ! D85 D(10,11,12,13) 0.2629 -DE/DX = 0.0 ! ! D86 D(10,11,12,19) -179.9667 -DE/DX = 0.0 ! ! D87 D(20,11,12,13) -178.863 -DE/DX = 0.0 ! ! D88 D(20,11,12,19) 0.9074 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) 0.2556 -DE/DX = 0.0 ! ! D90 D(11,12,13,18) -179.9775 -DE/DX = 0.0 ! ! D91 D(19,12,13,14) -179.5142 -DE/DX = 0.0 ! ! D92 D(19,12,13,18) 0.2527 -DE/DX = 0.0 ! ! D93 D(12,13,14,15) -0.2153 -DE/DX = 0.0 ! ! D94 D(12,13,14,17) 179.7592 -DE/DX = 0.0 ! ! D95 D(18,13,14,15) -179.9819 -DE/DX = 0.0 ! ! D96 D(18,13,14,17) -0.0074 -DE/DX = 0.0 ! ! D97 D(13,14,15,10) -0.3429 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) 179.7827 -DE/DX = 0.0 ! ! D99 D(17,14,15,10) 179.6828 -DE/DX = 0.0 ! ! D100 D(17,14,15,16) -0.1916 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -178.178 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.3886 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.6321 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.8014 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.6607 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.5825 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) -0.0593 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.6975 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.6134 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.7804 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.8243 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.7819 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.012 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6559 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.6156 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.0523 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5581 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.2709 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.774 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.397 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.5359 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.3127 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.2942 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.5173 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 177.7329 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -2.42 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.2478 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) -179.9051 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -177.8726 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 2.2199 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.2486 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.8439 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.0804 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.7606 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.9283 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) -0.0873 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0958 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.7775 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) -179.9359 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.0626 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.0958 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) 179.9343 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.7776 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0609 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0806 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) 179.9896 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.7586 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1504 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 176.0946 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.0154 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.4415 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.6686 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -178.0317 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 1.7587 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.3204 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.47 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.378 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.1786 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.513 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.9304 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.3395 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1106 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 179.2209 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.329 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.5184 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.6494 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0321 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0989 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.3874 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.4064 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4775 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.7287 -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 -1.297380 -0.202463 -0.091986 2 8 0 0.009503 -0.232467 -1.162769 3 6 0 0.499482 -1.595356 -1.009928 4 6 0 -0.473149 -2.023008 0.108383 5 6 0 0.081942 -2.483041 1.448301 6 1 0 0.591725 -3.447793 1.363452 7 1 0 0.791707 -1.774103 1.875389 8 1 0 -0.723451 -2.610856 2.175475 9 1 0 -1.156323 -2.782785 -0.272940 10 6 0 1.986322 -1.581464 -0.682699 11 6 0 2.698001 -0.383391 -0.626325 12 6 0 4.059081 -0.400036 -0.354700 13 6 0 4.748217 -1.581962 -0.139396 14 6 0 4.038884 -2.777678 -0.206724 15 6 0 2.677479 -2.779586 -0.478017 16 1 0 2.151193 -3.724667 -0.528047 17 1 0 4.559094 -3.714442 -0.045404 18 1 0 5.808809 -1.574993 0.071313 19 35 0 5.012944 1.267702 -0.282540 20 1 0 2.186657 0.549774 -0.808660 21 6 0 0.257830 -2.327487 -2.335429 22 1 0 0.815683 -1.849225 -3.142816 23 1 0 0.573698 -3.370241 -2.271529 24 1 0 -0.804936 -2.306009 -2.584680 25 6 0 -1.014457 0.378279 1.647083 26 6 0 0.156762 1.098326 1.896044 27 6 0 0.462945 1.537089 3.178881 28 6 0 -0.404873 1.273603 4.233777 29 6 0 -1.578452 0.568783 3.993816 30 6 0 -1.879505 0.118905 2.710701 31 1 0 -2.804849 -0.417669 2.548409 32 1 0 -2.267924 0.367841 4.805658 33 1 0 -0.170336 1.619765 5.233318 34 1 0 1.378282 2.090933 3.350763 35 1 0 0.833851 1.328535 1.082857 36 6 0 -1.703695 1.550829 -0.770793 37 6 0 -1.246440 2.038506 -1.999942 38 6 0 -1.614154 3.302776 -2.458358 39 6 0 -2.450479 4.110447 -1.698526 40 6 0 -2.918442 3.641277 -0.474914 41 6 0 -2.548177 2.379979 -0.023529 42 1 0 -2.929123 2.043720 0.933221 43 1 0 -3.571175 4.258847 0.131569 44 1 0 -2.733797 5.094808 -2.052704 45 1 0 -1.240045 3.653937 -3.413535 46 1 0 -0.594216 1.428467 -2.607212 47 6 0 -3.043279 -0.854860 -0.307681 48 6 0 -3.881817 -0.381833 -1.320187 49 6 0 -5.145904 -0.931321 -1.519440 50 6 0 -5.607815 -1.945874 -0.691488 51 6 0 -4.785153 -2.428611 0.322366 52 6 0 -3.510187 -1.904927 0.494085 53 1 0 -2.876343 -2.327555 1.262292 54 1 0 -5.130990 -3.224118 0.972152 55 1 0 -6.596893 -2.363850 -0.837087 56 1 0 -5.771121 -0.554946 -2.320566 57 1 0 -3.553337 0.423542 -1.962022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767259 0.0815337 0.0759486 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81452 -77.13316 -62.46872 -56.28854 -56.28469 Alpha occ. eigenvalues -- -56.28458 -19.12827 -10.23939 -10.23179 -10.19260 Alpha occ. eigenvalues -- -10.19009 -10.18809 -10.18772 -10.18631 -10.18585 Alpha occ. eigenvalues -- -10.18541 -10.18504 -10.18349 -10.18275 -10.18269 Alpha occ. eigenvalues -- -10.18226 -10.18192 -10.18141 -10.18082 -10.18031 Alpha occ. eigenvalues -- -10.17969 -10.16935 -10.16836 -10.16748 -10.16664 Alpha occ. eigenvalues -- -10.16570 -10.16508 -10.16435 -10.16331 -10.15934 Alpha occ. eigenvalues -- -8.68705 -6.61387 -6.51801 -6.50567 -6.50539 Alpha occ. eigenvalues -- -4.77690 -4.77628 -4.77303 -2.62841 -2.62480 Alpha occ. eigenvalues -- -2.62465 -2.61478 -2.61477 -1.03757 -0.88190 Alpha occ. eigenvalues -- -0.87223 -0.86655 -0.85146 -0.81561 -0.78979 Alpha occ. eigenvalues -- -0.78379 -0.76169 -0.75842 -0.75664 -0.75527 Alpha occ. eigenvalues -- -0.74174 -0.73982 -0.73527 -0.72509 -0.66796 Alpha occ. eigenvalues -- -0.64809 -0.62527 -0.61855 -0.61540 -0.61318 Alpha occ. eigenvalues -- -0.60910 -0.59963 -0.59638 -0.57551 -0.54621 Alpha occ. eigenvalues -- -0.53335 -0.52601 -0.51520 -0.51013 -0.48980 Alpha occ. eigenvalues -- -0.47567 -0.47177 -0.46784 -0.46324 -0.46153 Alpha occ. eigenvalues -- -0.45864 -0.45192 -0.44789 -0.44514 -0.44154 Alpha occ. eigenvalues -- -0.43476 -0.43053 -0.42387 -0.42214 -0.41857 Alpha occ. eigenvalues -- -0.41717 -0.40851 -0.40196 -0.39633 -0.38922 Alpha occ. eigenvalues -- -0.38690 -0.38360 -0.37568 -0.37262 -0.36901 Alpha occ. eigenvalues -- -0.36387 -0.35848 -0.35624 -0.35384 -0.35007 Alpha occ. eigenvalues -- -0.34360 -0.33878 -0.32287 -0.31701 -0.31144 Alpha occ. eigenvalues -- -0.29697 -0.28941 -0.27466 -0.26808 -0.26649 Alpha occ. eigenvalues -- -0.26543 -0.26191 -0.25072 -0.24676 -0.24254 Alpha occ. eigenvalues -- -0.22882 Alpha virt. eigenvalues -- -0.04268 -0.03082 -0.02759 -0.02662 -0.02365 Alpha virt. eigenvalues -- -0.02004 -0.01530 -0.01444 -0.00743 -0.00379 Alpha virt. eigenvalues -- 0.00299 0.00486 0.00642 0.01434 0.01838 Alpha virt. eigenvalues -- 0.02141 0.02517 0.02902 0.03243 0.03607 Alpha virt. eigenvalues -- 0.03798 0.04183 0.04370 0.04500 0.05041 Alpha virt. eigenvalues -- 0.05247 0.05402 0.05575 0.06077 0.06281 Alpha virt. eigenvalues -- 0.06655 0.06752 0.07253 0.07501 0.07704 Alpha virt. eigenvalues -- 0.08118 0.08425 0.08643 0.08753 0.08783 Alpha virt. eigenvalues -- 0.09070 0.09367 0.09610 0.09801 0.10005 Alpha virt. eigenvalues -- 0.10202 0.10349 0.10772 0.11091 0.11455 Alpha virt. eigenvalues -- 0.11684 0.11768 0.11817 0.12215 0.12342 Alpha virt. eigenvalues -- 0.12457 0.13007 0.13134 0.13262 0.13549 Alpha virt. eigenvalues -- 0.14052 0.14116 0.14373 0.14688 0.14879 Alpha virt. eigenvalues -- 0.15252 0.15446 0.15762 0.15837 0.16151 Alpha virt. eigenvalues -- 0.16227 0.16332 0.16587 0.16828 0.17142 Alpha virt. eigenvalues -- 0.17197 0.17377 0.17473 0.17686 0.17884 Alpha virt. eigenvalues -- 0.18052 0.18171 0.18599 0.18680 0.18863 Alpha virt. eigenvalues -- 0.19076 0.19234 0.19373 0.19601 0.19778 Alpha virt. eigenvalues -- 0.20001 0.20142 0.20182 0.20278 0.20433 Alpha virt. eigenvalues -- 0.20854 0.21011 0.21121 0.21225 0.21392 Alpha virt. eigenvalues -- 0.21555 0.21926 0.22069 0.22170 0.22226 Alpha virt. eigenvalues -- 0.22288 0.22744 0.23278 0.23334 0.23391 Alpha virt. eigenvalues -- 0.23520 0.23917 0.24205 0.24473 0.24533 Alpha virt. eigenvalues -- 0.24955 0.25137 0.25279 0.25669 0.25851 Alpha virt. eigenvalues -- 0.25934 0.26002 0.26274 0.26421 0.26782 Alpha virt. eigenvalues -- 0.27219 0.27335 0.27523 0.27687 0.28017 Alpha virt. eigenvalues -- 0.28098 0.28467 0.28536 0.28691 0.28876 Alpha virt. eigenvalues -- 0.29132 0.29350 0.29586 0.29873 0.30211 Alpha virt. eigenvalues -- 0.30314 0.30420 0.30809 0.31192 0.31368 Alpha virt. eigenvalues -- 0.31456 0.31855 0.32117 0.32475 0.32630 Alpha virt. eigenvalues -- 0.32955 0.33344 0.33466 0.33769 0.33945 Alpha virt. eigenvalues -- 0.34325 0.34697 0.34905 0.35255 0.35485 Alpha virt. eigenvalues -- 0.35826 0.36500 0.36797 0.37100 0.37546 Alpha virt. eigenvalues -- 0.37962 0.38147 0.38288 0.38832 0.38997 Alpha virt. eigenvalues -- 0.39255 0.39956 0.40909 0.41156 0.41502 Alpha virt. eigenvalues -- 0.41746 0.42411 0.43190 0.43567 0.43915 Alpha virt. eigenvalues -- 0.44071 0.44582 0.45243 0.46193 0.46684 Alpha virt. eigenvalues -- 0.47163 0.47391 0.47895 0.48368 0.48944 Alpha virt. eigenvalues -- 0.49469 0.49604 0.49982 0.50319 0.50944 Alpha virt. eigenvalues -- 0.51184 0.51411 0.51609 0.51835 0.52122 Alpha virt. eigenvalues -- 0.52255 0.52547 0.52794 0.53129 0.53241 Alpha virt. eigenvalues -- 0.53475 0.53975 0.54448 0.54649 0.54914 Alpha virt. eigenvalues -- 0.55193 0.55843 0.55971 0.56179 0.57072 Alpha virt. eigenvalues -- 0.57554 0.58079 0.58151 0.58458 0.58616 Alpha virt. eigenvalues -- 0.58951 0.59309 0.59691 0.59989 0.60367 Alpha virt. eigenvalues -- 0.60681 0.60782 0.61067 0.61449 0.61560 Alpha virt. eigenvalues -- 0.61630 0.62372 0.62443 0.62886 0.63235 Alpha virt. eigenvalues -- 0.63397 0.63805 0.64175 0.64267 0.64524 Alpha virt. eigenvalues -- 0.64904 0.65028 0.65178 0.65450 0.65640 Alpha virt. eigenvalues -- 0.66017 0.66120 0.66590 0.66651 0.66868 Alpha virt. eigenvalues -- 0.67049 0.67512 0.67880 0.67988 0.68160 Alpha virt. eigenvalues -- 0.68673 0.68915 0.69428 0.69452 0.69759 Alpha virt. eigenvalues -- 0.69984 0.70482 0.70839 0.71058 0.71142 Alpha virt. eigenvalues -- 0.71761 0.71937 0.72119 0.72376 0.72629 Alpha virt. eigenvalues -- 0.72904 0.73097 0.73433 0.73929 0.74270 Alpha virt. eigenvalues -- 0.74638 0.74881 0.75434 0.75551 0.76013 Alpha virt. eigenvalues -- 0.76276 0.76604 0.77151 0.77464 0.77588 Alpha virt. eigenvalues -- 0.77882 0.78494 0.78586 0.78781 0.78987 Alpha virt. eigenvalues -- 0.79055 0.79751 0.79937 0.80068 0.80327 Alpha virt. eigenvalues -- 0.80338 0.80789 0.81116 0.81341 0.81609 Alpha virt. eigenvalues -- 0.81850 0.81880 0.82276 0.82680 0.83033 Alpha virt. eigenvalues -- 0.83294 0.83308 0.83610 0.83803 0.84061 Alpha virt. eigenvalues -- 0.84404 0.84662 0.85209 0.85457 0.85701 Alpha virt. eigenvalues -- 0.85972 0.86504 0.86872 0.87149 0.87495 Alpha virt. eigenvalues -- 0.88085 0.88334 0.88671 0.88855 0.89512 Alpha virt. eigenvalues -- 0.90158 0.90448 0.90792 0.91650 0.92056 Alpha virt. eigenvalues -- 0.92225 0.92908 0.93395 0.93976 0.94252 Alpha virt. eigenvalues -- 0.94818 0.95791 0.95898 0.96203 0.97628 Alpha virt. eigenvalues -- 0.97852 0.98751 0.99074 0.99466 0.99777 Alpha virt. eigenvalues -- 1.01149 1.01524 1.02180 1.03154 1.03943 Alpha virt. eigenvalues -- 1.04150 1.04815 1.05573 1.05840 1.06228 Alpha virt. eigenvalues -- 1.07680 1.08027 1.08546 1.09415 1.09710 Alpha virt. eigenvalues -- 1.10013 1.10766 1.11117 1.11491 1.12666 Alpha virt. eigenvalues -- 1.13285 1.13772 1.15009 1.15979 1.16540 Alpha virt. eigenvalues -- 1.16919 1.17380 1.17810 1.18070 1.18365 Alpha virt. eigenvalues -- 1.18864 1.19078 1.20273 1.20864 1.21067 Alpha virt. eigenvalues -- 1.21379 1.22184 1.23074 1.23881 1.24276 Alpha virt. eigenvalues -- 1.24438 1.24900 1.25119 1.25924 1.26033 Alpha virt. eigenvalues -- 1.26867 1.27059 1.27690 1.28518 1.28875 Alpha virt. eigenvalues -- 1.29601 1.30342 1.30392 1.30996 1.31371 Alpha virt. eigenvalues -- 1.31945 1.32731 1.32814 1.32957 1.33436 Alpha virt. eigenvalues -- 1.33797 1.34232 1.34521 1.35011 1.35318 Alpha virt. eigenvalues -- 1.35652 1.36097 1.36281 1.36563 1.36885 Alpha virt. eigenvalues -- 1.37195 1.37827 1.38077 1.38456 1.38795 Alpha virt. eigenvalues -- 1.38877 1.39256 1.40101 1.40471 1.41023 Alpha virt. eigenvalues -- 1.41419 1.41638 1.42935 1.43216 1.44383 Alpha virt. eigenvalues -- 1.45226 1.45567 1.46620 1.46846 1.47786 Alpha virt. eigenvalues -- 1.48807 1.49253 1.49707 1.50178 1.50722 Alpha virt. eigenvalues -- 1.51815 1.52349 1.52928 1.53150 1.54615 Alpha virt. eigenvalues -- 1.54972 1.55484 1.56181 1.56601 1.57060 Alpha virt. eigenvalues -- 1.57343 1.57570 1.57884 1.58255 1.58440 Alpha virt. eigenvalues -- 1.59258 1.59641 1.60065 1.60924 1.61104 Alpha virt. eigenvalues -- 1.61644 1.62175 1.62855 1.63203 1.63662 Alpha virt. eigenvalues -- 1.65162 1.65868 1.66272 1.67025 1.67297 Alpha virt. eigenvalues -- 1.68166 1.69055 1.69705 1.69919 1.70352 Alpha virt. eigenvalues -- 1.71875 1.72205 1.73343 1.74622 1.75430 Alpha virt. eigenvalues -- 1.77225 1.77851 1.78792 1.80033 1.80771 Alpha virt. eigenvalues -- 1.81355 1.82397 1.82583 1.83866 1.85818 Alpha virt. eigenvalues -- 1.86498 1.87021 1.87496 1.87851 1.88292 Alpha virt. eigenvalues -- 1.89463 1.90038 1.91308 1.91783 1.92663 Alpha virt. eigenvalues -- 1.93465 1.94053 1.95093 1.96530 1.97221 Alpha virt. eigenvalues -- 1.98785 1.99894 1.99952 2.00421 2.00688 Alpha virt. eigenvalues -- 2.02359 2.03128 2.04143 2.05357 2.05676 Alpha virt. eigenvalues -- 2.06424 2.07866 2.09447 2.11173 2.12730 Alpha virt. eigenvalues -- 2.14431 2.14792 2.15977 2.17009 2.18054 Alpha virt. eigenvalues -- 2.20154 2.20746 2.23326 2.23774 2.25014 Alpha virt. eigenvalues -- 2.25985 2.26395 2.26908 2.27624 2.28761 Alpha virt. eigenvalues -- 2.29416 2.31058 2.31809 2.33098 2.34138 Alpha virt. eigenvalues -- 2.34942 2.35289 2.36293 2.38138 2.38472 Alpha virt. eigenvalues -- 2.38921 2.39033 2.39893 2.41580 2.42766 Alpha virt. eigenvalues -- 2.44715 2.44988 2.46180 2.47234 2.48086 Alpha virt. eigenvalues -- 2.49386 2.50029 2.51455 2.52886 2.53430 Alpha virt. eigenvalues -- 2.54835 2.55967 2.57342 2.58103 2.59190 Alpha virt. eigenvalues -- 2.60235 2.61803 2.62536 2.65770 2.65975 Alpha virt. eigenvalues -- 2.66410 2.66969 2.67228 2.67630 2.69257 Alpha virt. eigenvalues -- 2.70162 2.71338 2.72324 2.72684 2.73596 Alpha virt. eigenvalues -- 2.74077 2.74819 2.75152 2.75738 2.75993 Alpha virt. eigenvalues -- 2.76521 2.76815 2.77617 2.78047 2.78381 Alpha virt. eigenvalues -- 2.78924 2.79429 2.80483 2.81511 2.81873 Alpha virt. eigenvalues -- 2.82081 2.84535 2.84914 2.85348 2.85469 Alpha virt. eigenvalues -- 2.85605 2.86017 2.86443 2.86696 2.87246 Alpha virt. eigenvalues -- 2.87530 2.89047 2.90265 2.90692 2.91810 Alpha virt. eigenvalues -- 2.92180 2.92665 2.93232 2.93921 2.94617 Alpha virt. eigenvalues -- 2.94938 2.95408 2.95863 2.97412 2.97622 Alpha virt. eigenvalues -- 2.97678 2.99082 2.99541 3.00526 3.01879 Alpha virt. eigenvalues -- 3.02281 3.02897 3.03476 3.06133 3.06676 Alpha virt. eigenvalues -- 3.08943 3.09073 3.10818 3.12578 3.12789 Alpha virt. eigenvalues -- 3.13212 3.13740 3.14215 3.14347 3.14778 Alpha virt. eigenvalues -- 3.14962 3.15878 3.16449 3.17960 3.18417 Alpha virt. eigenvalues -- 3.19096 3.19929 3.21711 3.22074 3.22407 Alpha virt. eigenvalues -- 3.22770 3.23260 3.23713 3.24081 3.25118 Alpha virt. eigenvalues -- 3.26131 3.26279 3.27012 3.28364 3.28696 Alpha virt. eigenvalues -- 3.29511 3.29639 3.30264 3.31538 3.32027 Alpha virt. eigenvalues -- 3.32624 3.32954 3.33353 3.33780 3.34877 Alpha virt. eigenvalues -- 3.34979 3.35682 3.35917 3.36207 3.36808 Alpha virt. eigenvalues -- 3.37375 3.37792 3.37981 3.38440 3.39155 Alpha virt. eigenvalues -- 3.39543 3.39723 3.40625 3.41350 3.41676 Alpha virt. eigenvalues -- 3.42231 3.42794 3.43402 3.43836 3.45147 Alpha virt. eigenvalues -- 3.45710 3.46334 3.47289 3.48229 3.49238 Alpha virt. eigenvalues -- 3.49593 3.50141 3.50721 3.51293 3.52243 Alpha virt. eigenvalues -- 3.52334 3.52827 3.53630 3.54091 3.54514 Alpha virt. eigenvalues -- 3.54841 3.55280 3.56970 3.57462 3.57542 Alpha virt. eigenvalues -- 3.58065 3.58545 3.59245 3.59584 3.59922 Alpha virt. eigenvalues -- 3.60277 3.60505 3.60665 3.60991 3.61395 Alpha virt. eigenvalues -- 3.62371 3.62597 3.62846 3.63768 3.64380 Alpha virt. eigenvalues -- 3.64705 3.65262 3.66277 3.66709 3.67020 Alpha virt. eigenvalues -- 3.67599 3.68034 3.68817 3.69374 3.70006 Alpha virt. eigenvalues -- 3.70368 3.70825 3.72141 3.72455 3.73177 Alpha virt. eigenvalues -- 3.73652 3.74551 3.74586 3.75138 3.75657 Alpha virt. eigenvalues -- 3.76571 3.77364 3.77758 3.77859 3.78460 Alpha virt. eigenvalues -- 3.78664 3.79275 3.79340 3.79516 3.80081 Alpha virt. eigenvalues -- 3.80578 3.81410 3.81751 3.83025 3.85552 Alpha virt. eigenvalues -- 3.85696 3.85883 3.87070 3.87713 3.88557 Alpha virt. eigenvalues -- 3.89259 3.89730 3.90569 3.91037 3.91806 Alpha virt. eigenvalues -- 3.92141 3.92664 3.93719 3.93851 3.93883 Alpha virt. eigenvalues -- 3.94968 3.95191 3.95493 3.95903 3.96324 Alpha virt. eigenvalues -- 3.96936 3.97134 3.97732 3.98370 3.99227 Alpha virt. eigenvalues -- 3.99979 4.00624 4.01432 4.02534 4.03543 Alpha virt. eigenvalues -- 4.04195 4.04978 4.05667 4.07386 4.08983 Alpha virt. eigenvalues -- 4.11203 4.12801 4.14116 4.15408 4.16747 Alpha virt. eigenvalues -- 4.19353 4.23125 4.24115 4.25422 4.27903 Alpha virt. eigenvalues -- 4.29203 4.30428 4.33869 4.35830 4.46869 Alpha virt. eigenvalues -- 4.47622 4.48727 4.50407 4.51392 4.53886 Alpha virt. eigenvalues -- 4.54516 4.55358 4.59123 4.60540 4.64341 Alpha virt. eigenvalues -- 4.65601 4.66891 4.69845 4.79631 4.82179 Alpha virt. eigenvalues -- 4.84261 4.84790 4.85523 4.86194 4.86741 Alpha virt. eigenvalues -- 4.88926 5.27704 5.27999 5.28917 5.29371 Alpha virt. eigenvalues -- 5.35131 5.47793 5.75418 6.23114 6.26519 Alpha virt. eigenvalues -- 6.27068 6.42832 6.45563 7.00151 7.04850 Alpha virt. eigenvalues -- 7.12181 7.19605 7.20806 7.47931 7.59582 Alpha virt. eigenvalues -- 7.71187 7.83925 7.89583 14.47114 14.58163 Alpha virt. eigenvalues -- 14.62473 23.66877 23.71258 23.74029 23.76346 Alpha virt. eigenvalues -- 23.90512 24.00003 24.00453 24.00845 24.01315 Alpha virt. eigenvalues -- 24.02036 24.02189 24.02851 24.03249 24.04848 Alpha virt. eigenvalues -- 24.06406 24.07260 24.09376 24.10428 24.11052 Alpha virt. eigenvalues -- 24.11375 24.12290 24.12562 24.13027 24.13465 Alpha virt. eigenvalues -- 24.14025 24.14301 24.15220 24.20357 48.14108 Alpha virt. eigenvalues -- 50.15880 163.99872 289.80283 289.92137 290.11967 Alpha virt. eigenvalues -- 1020.98527 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.594992 2 O -0.206471 3 C 0.380500 4 C 0.125264 5 C -0.644686 6 H 0.120811 7 H 0.150381 8 H 0.129263 9 H 0.122109 10 C 0.492180 11 C -0.361042 12 C 0.164468 13 C -0.436050 14 C -0.242319 15 C -0.290915 16 H 0.094615 17 H 0.087779 18 H 0.113709 19 Br -0.061244 20 H 0.163881 21 C -0.555288 22 H 0.144673 23 H 0.131211 24 H 0.146415 25 C 1.180724 26 C -0.305819 27 C -0.458981 28 C -0.100988 29 C -0.383473 30 C -0.333268 31 H 0.133849 32 H 0.085064 33 H 0.086285 34 H 0.092577 35 H 0.120385 36 C 0.807166 37 C -0.279285 38 C -0.509618 39 C -0.074159 40 C -0.317461 41 C -0.390972 42 H 0.120570 43 H 0.079779 44 H 0.080864 45 H 0.081150 46 H 0.121647 47 C 0.388404 48 C -0.215878 49 C -0.247207 50 C 0.039498 51 C -0.421640 52 C -0.274972 53 H 0.124892 54 H 0.085805 55 H 0.086781 56 H 0.087990 57 H 0.146055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.594992 2 O -0.206471 3 C 0.380500 4 C 0.247373 5 C -0.244231 10 C 0.492180 11 C -0.197162 12 C 0.164468 13 C -0.322341 14 C -0.154541 15 C -0.196300 19 Br -0.061244 21 C -0.132989 25 C 1.180724 26 C -0.185434 27 C -0.366404 28 C -0.014703 29 C -0.298409 30 C -0.199419 36 C 0.807166 37 C -0.157638 38 C -0.428468 39 C 0.006705 40 C -0.237681 41 C -0.270403 47 C 0.388404 48 C -0.069824 49 C -0.159217 50 C 0.126280 51 C -0.335835 52 C -0.150080 Electronic spatial extent (au): = 15031.7974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3969 Y= -2.5607 Z= 1.0218 Tot= 3.6533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3142 YY= -194.3183 ZZ= -197.0469 XY= -1.9292 XZ= 0.7535 YZ= -0.0943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7544 YY= 2.2415 ZZ= -0.4871 XY= -1.9292 XZ= 0.7535 YZ= -0.0943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.1711 YYY= 25.6451 ZZZ= 14.5931 XYY= 56.1910 XXY= -43.5090 XXZ= 3.1947 XZZ= 32.9723 YZZ= 36.6504 YYZ= -9.7980 XYZ= 12.3778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10957.4929 YYYY= -4542.7306 ZZZZ= -3374.8190 XXXY= 259.3395 XXXZ= 101.3968 YYYX= 100.5727 YYYZ= -91.3790 ZZZX= -81.7063 ZZZY= 24.7135 XXYY= -2469.6148 XXZZ= -2491.8466 YYZZ= -1373.1994 XXYZ= -21.1886 YYXZ= -17.5794 ZZXY= 105.2325 N-N= 3.782394406512D+03 E-N=-1.721950323273D+04 KE= 4.065223115842D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-311+G(2d,p)\C28H26Br1O1P1\ANZOVINO\ 23-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C28H26BrOP Z isomer ox aphosphetane conf 2\\0,1\P,-0.0072853521,-0.0092809165,-0.0107919332\O ,-0.00746151,-0.0223552073,1.6789556575\C,1.4162560017,-0.0298487536,1 .9853513475\C,1.9233831341,-0.1209105696,0.5313750294\C,2.7829501661,- 1.3038371914,0.1107008179\H,3.7728137745,-1.2684125746,0.5762527911\H, 2.3337944767,-2.2631764916,0.3689449094\H,2.9389296864,-1.3013776125,- 0.9707061241\H,2.4367656465,0.8037826477,0.2653370114\C,1.7428178743,- 1.1874561699,2.9187691753\C,0.7377388193,-2.0228172914,3.4056281775\C, 1.0579731171,-3.0533849147,4.278541131\C,2.3589712655,-3.2828274655,4. 694442498\C,3.3595707577,-2.4416116982,4.2163415704\C,3.0570685788,-1. 4055668453,3.3433412968\H,3.8547296816,-0.7641415004,2.9898328349\H,4. 3839002313,-2.6006726565,4.5319641746\H,2.5892453635,-4.0911149776,5.3 74845261\Br,-0.3490950857,-4.1889737783,4.932001635\H,-0.2866663133,-1 .8527961241,3.1103286432\C,1.7530952742,1.3044505865,2.6617749268\H,1. 1998326546,1.4085549212,3.5971197731\H,2.8192445317,1.3737462648,2.884 7428146\H,1.4859936633,2.1337539269,2.0037679315\C,-0.0926698991,-1.62 58978391,-0.9168411058\C,-0.5143943561,-2.7423160667,-0.1902318509\C,- 0.5701743977,-3.9978737153,-0.7838621052\C,-0.216638493,-4.1559443592, -2.1200376686\C,0.1923070894,-3.0491761977,-2.854521598\C,0.2595289084 ,-1.7932642829,-2.2565463665\H,0.5701723014,-0.945951187,-2.8532650684 \H,0.4588428043,-3.1580837591,-3.8994783169\H,-0.2649055534,-5.1330288 042,-2.5857574486\H,-0.8967448168,-4.8511721558,-0.201314823\H,-0.8113 620941,-2.6335175876,0.845476458\C,-1.9157694749,0.2146420413,0.075513 1338\C,-2.597358633,0.6857790205,1.2029811732\C,-3.9791603822,0.870530 2357,1.1879155224\C,-4.7136592694,0.5898428327,0.0429952445\C,-4.05294 99635,0.1238292098,-1.0895377526\C,-2.6752320007,-0.0582415195,-1.0680 756516\H,-2.1904547824,-0.4224687564,-1.9657898129\H,-4.6107504507,-0. 1012539064,-1.9914634734\H,-5.7883456011,0.7298504027,0.0318046202\H,- 4.4789819592,1.2333801093,2.0790681103\H,-2.0470259801,0.9095097362,2. 1048675466\C,0.2570359023,1.4162016578,-1.2017771963\C,-0.585738405,2. 5305424181,-1.2085637539\C,-0.3311265607,3.6170432399,-2.0417763051\C, 0.7558222701,3.5984675387,-2.9057108297\C,1.6054035547,2.4957969251,-2 .9117934187\C,1.3706917461,1.4303854806,-2.0520949831\H,2.0705379261,0 .6053346342,-2.0474825118\H,2.460686681,2.4707461711,-3.577014443\H,0. 9461025032,4.4375095597,-3.5644831314\H,-0.9932462715,4.4745855455,-2. 0177794095\H,-1.4515695195,2.5575288888,-0.5619668599\\Version=ES64L-G 16RevC.01\State=1-A\HF=-4073.6671336\RMSD=4.079e-09\RMSF=5.616e-06\Dip ole=0.8930727,0.586242,-0.9615906\Quadrupole=2.0172668,-0.5912978,-1.4 25969,-0.2880913,0.967859,0.6593818\PG=C01 [X(C28H26Br1O1P1)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 3 days 13 hours 1 minutes 48.6 seconds. Elapsed time: 0 days 5 hours 20 minutes 53.5 seconds. File lengths (MBytes): RWF= 622 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 23 16:19:50 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-1704971/408792/Gau-78250.chk" ----------------------------------------- C28H26BrOP Z isomer oxaphosphetane conf 2 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0072853521,-0.0092809165,-0.0107919332 O,0,-0.00746151,-0.0223552073,1.6789556575 C,0,1.4162560017,-0.0298487536,1.9853513475 C,0,1.9233831341,-0.1209105696,0.5313750294 C,0,2.7829501661,-1.3038371914,0.1107008179 H,0,3.7728137745,-1.2684125746,0.5762527911 H,0,2.3337944767,-2.2631764916,0.3689449094 H,0,2.9389296864,-1.3013776125,-0.9707061241 H,0,2.4367656465,0.8037826477,0.2653370114 C,0,1.7428178743,-1.1874561699,2.9187691753 C,0,0.7377388193,-2.0228172914,3.4056281775 C,0,1.0579731171,-3.0533849147,4.278541131 C,0,2.3589712655,-3.2828274655,4.694442498 C,0,3.3595707577,-2.4416116982,4.2163415704 C,0,3.0570685788,-1.4055668453,3.3433412968 H,0,3.8547296816,-0.7641415004,2.9898328349 H,0,4.3839002313,-2.6006726565,4.5319641746 H,0,2.5892453635,-4.0911149776,5.374845261 Br,0,-0.3490950857,-4.1889737783,4.932001635 H,0,-0.2866663133,-1.8527961241,3.1103286432 C,0,1.7530952742,1.3044505865,2.6617749268 H,0,1.1998326546,1.4085549212,3.5971197731 H,0,2.8192445317,1.3737462648,2.8847428146 H,0,1.4859936633,2.1337539269,2.0037679315 C,0,-0.0926698991,-1.6258978391,-0.9168411058 C,0,-0.5143943561,-2.7423160667,-0.1902318509 C,0,-0.5701743977,-3.9978737153,-0.7838621052 C,0,-0.216638493,-4.1559443592,-2.1200376686 C,0,0.1923070894,-3.0491761977,-2.854521598 C,0,0.2595289084,-1.7932642829,-2.2565463665 H,0,0.5701723014,-0.945951187,-2.8532650684 H,0,0.4588428043,-3.1580837591,-3.8994783169 H,0,-0.2649055534,-5.1330288042,-2.5857574486 H,0,-0.8967448168,-4.8511721558,-0.201314823 H,0,-0.8113620941,-2.6335175876,0.845476458 C,0,-1.9157694749,0.2146420413,0.0755131338 C,0,-2.597358633,0.6857790205,1.2029811732 C,0,-3.9791603822,0.8705302357,1.1879155224 C,0,-4.7136592694,0.5898428327,0.0429952445 C,0,-4.0529499635,0.1238292098,-1.0895377526 C,0,-2.6752320007,-0.0582415195,-1.0680756516 H,0,-2.1904547824,-0.4224687564,-1.9657898129 H,0,-4.6107504507,-0.1012539064,-1.9914634734 H,0,-5.7883456011,0.7298504027,0.0318046202 H,0,-4.4789819592,1.2333801093,2.0790681103 H,0,-2.0470259801,0.9095097362,2.1048675466 C,0,0.2570359023,1.4162016578,-1.2017771963 C,0,-0.585738405,2.5305424181,-1.2085637539 C,0,-0.3311265607,3.6170432399,-2.0417763051 C,0,0.7558222701,3.5984675387,-2.9057108297 C,0,1.6054035547,2.4957969251,-2.9117934187 C,0,1.3706917461,1.4303854806,-2.0520949831 H,0,2.0705379261,0.6053346342,-2.0474825118 H,0,2.460686681,2.4707461711,-3.577014443 H,0,0.9461025032,4.4375095597,-3.5644831314 H,0,-0.9932462715,4.4745855455,-2.0177794095 H,0,-1.4515695195,2.5575288888,-0.5619668599 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0085 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.8552 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.9235 calculate D2E/DX2 analytically ! ! R5 R(1,47) 1.8762 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5225 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.5334 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5216 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3946 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3982 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.388 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.385 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.9226 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3919 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.0813 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3882 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0836 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0829 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0917 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0918 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3972 calculate D2E/DX2 analytically ! ! R30 R(25,30) 1.3953 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3899 calculate D2E/DX2 analytically ! ! R32 R(26,35) 1.0829 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3912 calculate D2E/DX2 analytically ! ! R34 R(27,34) 1.0836 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3898 calculate D2E/DX2 analytically ! ! R36 R(28,33) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3926 calculate D2E/DX2 analytically ! ! R38 R(29,32) 1.0839 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0819 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.3992 calculate D2E/DX2 analytically ! ! R41 R(36,41) 1.3997 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.3942 calculate D2E/DX2 analytically ! ! R43 R(37,46) 1.08 calculate D2E/DX2 analytically ! ! R44 R(38,39) 1.3889 calculate D2E/DX2 analytically ! ! R45 R(38,45) 1.0843 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.3915 calculate D2E/DX2 analytically ! ! R47 R(39,44) 1.0838 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.3899 calculate D2E/DX2 analytically ! ! R49 R(40,43) 1.0841 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.0833 calculate D2E/DX2 analytically ! ! R51 R(47,48) 1.3972 calculate D2E/DX2 analytically ! ! R52 R(47,52) 1.4012 calculate D2E/DX2 analytically ! ! R53 R(48,49) 1.3927 calculate D2E/DX2 analytically ! ! R54 R(48,57) 1.081 calculate D2E/DX2 analytically ! ! R55 R(49,50) 1.3886 calculate D2E/DX2 analytically ! ! R56 R(49,56) 1.0837 calculate D2E/DX2 analytically ! ! R57 R(50,51) 1.392 calculate D2E/DX2 analytically ! ! R58 R(50,55) 1.0836 calculate D2E/DX2 analytically ! ! R59 R(51,52) 1.389 calculate D2E/DX2 analytically ! ! R60 R(51,54) 1.0838 calculate D2E/DX2 analytically ! ! R61 R(52,53) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 74.32 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 118.7919 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 87.4742 calculate D2E/DX2 analytically ! ! A4 A(2,1,47) 129.8398 calculate D2E/DX2 analytically ! ! A5 A(4,1,25) 97.3336 calculate D2E/DX2 analytically ! ! A6 A(4,1,36) 161.463 calculate D2E/DX2 analytically ! ! A7 A(4,1,47) 94.4826 calculate D2E/DX2 analytically ! ! A8 A(25,1,36) 94.4559 calculate D2E/DX2 analytically ! ! A9 A(25,1,47) 111.0096 calculate D2E/DX2 analytically ! ! A10 A(36,1,47) 94.5778 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 102.1411 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 97.0878 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 110.0346 calculate D2E/DX2 analytically ! ! A14 A(2,3,21) 107.6425 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 117.547 calculate D2E/DX2 analytically ! ! A16 A(4,3,21) 113.2621 calculate D2E/DX2 analytically ! ! A17 A(10,3,21) 110.1235 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 86.2809 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 120.7721 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 109.8483 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 119.4862 calculate D2E/DX2 analytically ! ! A22 A(3,4,9) 109.5502 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 109.0144 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 111.6028 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 112.6966 calculate D2E/DX2 analytically ! ! A26 A(4,5,8) 110.6429 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.4765 calculate D2E/DX2 analytically ! ! A28 A(6,5,8) 106.9673 calculate D2E/DX2 analytically ! ! A29 A(7,5,8) 107.1707 calculate D2E/DX2 analytically ! ! A30 A(3,10,11) 120.9888 calculate D2E/DX2 analytically ! ! A31 A(3,10,15) 120.4226 calculate D2E/DX2 analytically ! ! A32 A(11,10,15) 118.5512 calculate D2E/DX2 analytically ! ! A33 A(10,11,12) 119.8675 calculate D2E/DX2 analytically ! ! A34 A(10,11,20) 119.6047 calculate D2E/DX2 analytically ! ! A35 A(12,11,20) 120.522 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 121.909 calculate D2E/DX2 analytically ! ! A37 A(11,12,19) 118.9105 calculate D2E/DX2 analytically ! ! A38 A(13,12,19) 119.1801 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 118.1644 calculate D2E/DX2 analytically ! ! A40 A(12,13,18) 120.8516 calculate D2E/DX2 analytically ! ! A41 A(14,13,18) 120.9836 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 120.6916 calculate D2E/DX2 analytically ! ! A43 A(13,14,17) 119.3924 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 119.916 calculate D2E/DX2 analytically ! ! A45 A(10,15,14) 120.8106 calculate D2E/DX2 analytically ! ! A46 A(10,15,16) 120.0551 calculate D2E/DX2 analytically ! ! A47 A(14,15,16) 119.1342 calculate D2E/DX2 analytically ! ! A48 A(3,21,22) 110.4627 calculate D2E/DX2 analytically ! ! A49 A(3,21,23) 111.0968 calculate D2E/DX2 analytically ! ! A50 A(3,21,24) 109.9587 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 108.2986 calculate D2E/DX2 analytically ! ! A52 A(22,21,24) 108.6595 calculate D2E/DX2 analytically ! ! A53 A(23,21,24) 108.2927 calculate D2E/DX2 analytically ! ! A54 A(1,25,26) 117.1418 calculate D2E/DX2 analytically ! ! A55 A(1,25,30) 124.1831 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 118.6635 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.783 calculate D2E/DX2 analytically ! ! A58 A(25,26,35) 119.991 calculate D2E/DX2 analytically ! ! A59 A(27,26,35) 119.2236 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 120.1754 calculate D2E/DX2 analytically ! ! A61 A(26,27,34) 119.5929 calculate D2E/DX2 analytically ! ! A62 A(28,27,34) 120.2305 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 119.4637 calculate D2E/DX2 analytically ! ! A64 A(27,28,33) 120.2646 calculate D2E/DX2 analytically ! ! A65 A(29,28,33) 120.2708 calculate D2E/DX2 analytically ! ! A66 A(28,29,30) 120.3606 calculate D2E/DX2 analytically ! ! A67 A(28,29,32) 120.1207 calculate D2E/DX2 analytically ! ! A68 A(30,29,32) 119.5184 calculate D2E/DX2 analytically ! ! A69 A(25,30,29) 120.5485 calculate D2E/DX2 analytically ! ! A70 A(25,30,31) 120.5376 calculate D2E/DX2 analytically ! ! A71 A(29,30,31) 118.9024 calculate D2E/DX2 analytically ! ! A72 A(1,36,37) 123.9646 calculate D2E/DX2 analytically ! ! A73 A(1,36,41) 118.6208 calculate D2E/DX2 analytically ! ! A74 A(37,36,41) 117.3683 calculate D2E/DX2 analytically ! ! A75 A(36,37,38) 121.2466 calculate D2E/DX2 analytically ! ! A76 A(36,37,46) 119.6338 calculate D2E/DX2 analytically ! ! A77 A(38,37,46) 119.1195 calculate D2E/DX2 analytically ! ! A78 A(37,38,39) 120.4149 calculate D2E/DX2 analytically ! ! A79 A(37,38,45) 119.4951 calculate D2E/DX2 analytically ! ! A80 A(39,38,45) 120.0898 calculate D2E/DX2 analytically ! ! A81 A(38,39,40) 119.1754 calculate D2E/DX2 analytically ! ! A82 A(38,39,44) 120.449 calculate D2E/DX2 analytically ! ! A83 A(40,39,44) 120.3755 calculate D2E/DX2 analytically ! ! A84 A(39,40,41) 120.1301 calculate D2E/DX2 analytically ! ! A85 A(39,40,43) 120.1551 calculate D2E/DX2 analytically ! ! A86 A(41,40,43) 119.7147 calculate D2E/DX2 analytically ! ! A87 A(36,41,40) 121.6643 calculate D2E/DX2 analytically ! ! A88 A(36,41,42) 119.9871 calculate D2E/DX2 analytically ! ! A89 A(40,41,42) 118.3485 calculate D2E/DX2 analytically ! ! A90 A(1,47,48) 121.6051 calculate D2E/DX2 analytically ! ! A91 A(1,47,52) 120.3216 calculate D2E/DX2 analytically ! ! A92 A(48,47,52) 117.9294 calculate D2E/DX2 analytically ! ! A93 A(47,48,49) 120.9878 calculate D2E/DX2 analytically ! ! A94 A(47,48,57) 120.0106 calculate D2E/DX2 analytically ! ! A95 A(49,48,57) 119.0015 calculate D2E/DX2 analytically ! ! A96 A(48,49,50) 120.3248 calculate D2E/DX2 analytically ! ! A97 A(48,49,56) 119.4987 calculate D2E/DX2 analytically ! ! A98 A(50,49,56) 120.1742 calculate D2E/DX2 analytically ! ! A99 A(49,50,51) 119.4103 calculate D2E/DX2 analytically ! ! A100 A(49,50,55) 120.3541 calculate D2E/DX2 analytically ! ! A101 A(51,50,55) 120.2341 calculate D2E/DX2 analytically ! ! A102 A(50,51,52) 120.1171 calculate D2E/DX2 analytically ! ! A103 A(50,51,54) 120.1737 calculate D2E/DX2 analytically ! ! A104 A(52,51,54) 119.7036 calculate D2E/DX2 analytically ! ! A105 A(47,52,51) 121.1753 calculate D2E/DX2 analytically ! ! A106 A(47,52,53) 120.2517 calculate D2E/DX2 analytically ! ! A107 A(51,52,53) 118.5726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 2.9787 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,3) 92.8076 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,3) -173.4946 calculate D2E/DX2 analytically ! ! D4 D(47,1,2,3) -79.6391 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -2.7549 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 119.6143 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) -112.2092 calculate D2E/DX2 analytically ! ! D8 D(25,1,4,3) -120.6752 calculate D2E/DX2 analytically ! ! D9 D(25,1,4,5) 1.6939 calculate D2E/DX2 analytically ! ! D10 D(25,1,4,9) 129.8705 calculate D2E/DX2 analytically ! ! D11 D(36,1,4,3) 8.3907 calculate D2E/DX2 analytically ! ! D12 D(36,1,4,5) 130.7599 calculate D2E/DX2 analytically ! ! D13 D(36,1,4,9) -101.0636 calculate D2E/DX2 analytically ! ! D14 D(47,1,4,3) 127.4438 calculate D2E/DX2 analytically ! ! D15 D(47,1,4,5) -110.187 calculate D2E/DX2 analytically ! ! D16 D(47,1,4,9) 17.9895 calculate D2E/DX2 analytically ! ! D17 D(2,1,25,26) 16.9588 calculate D2E/DX2 analytically ! ! D18 D(2,1,25,30) -161.779 calculate D2E/DX2 analytically ! ! D19 D(4,1,25,26) 93.0603 calculate D2E/DX2 analytically ! ! D20 D(4,1,25,30) -85.6775 calculate D2E/DX2 analytically ! ! D21 D(36,1,25,26) -72.605 calculate D2E/DX2 analytically ! ! D22 D(36,1,25,30) 108.6571 calculate D2E/DX2 analytically ! ! D23 D(47,1,25,26) -169.2481 calculate D2E/DX2 analytically ! ! D24 D(47,1,25,30) 12.0141 calculate D2E/DX2 analytically ! ! D25 D(2,1,36,37) 20.0007 calculate D2E/DX2 analytically ! ! D26 D(2,1,36,41) -162.5436 calculate D2E/DX2 analytically ! ! D27 D(4,1,36,37) 9.2643 calculate D2E/DX2 analytically ! ! D28 D(4,1,36,41) -173.2799 calculate D2E/DX2 analytically ! ! D29 D(25,1,36,37) 138.694 calculate D2E/DX2 analytically ! ! D30 D(25,1,36,41) -43.8502 calculate D2E/DX2 analytically ! ! D31 D(47,1,36,37) -109.7752 calculate D2E/DX2 analytically ! ! D32 D(47,1,36,41) 67.6805 calculate D2E/DX2 analytically ! ! D33 D(2,1,47,48) -60.2228 calculate D2E/DX2 analytically ! ! D34 D(2,1,47,52) 115.3278 calculate D2E/DX2 analytically ! ! D35 D(4,1,47,48) -133.5054 calculate D2E/DX2 analytically ! ! D36 D(4,1,47,52) 42.0452 calculate D2E/DX2 analytically ! ! D37 D(25,1,47,48) 126.8657 calculate D2E/DX2 analytically ! ! D38 D(25,1,47,52) -57.5837 calculate D2E/DX2 analytically ! ! D39 D(36,1,47,48) 30.3058 calculate D2E/DX2 analytically ! ! D40 D(36,1,47,52) -154.1436 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) -3.7637 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,10) -126.5426 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,21) 113.4407 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) 3.1016 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -120.4192 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,9) 112.8555 calculate D2E/DX2 analytically ! ! D47 D(10,3,4,1) 120.1167 calculate D2E/DX2 analytically ! ! D48 D(10,3,4,5) -3.4041 calculate D2E/DX2 analytically ! ! D49 D(10,3,4,9) -130.1294 calculate D2E/DX2 analytically ! ! D50 D(21,3,4,1) -109.5972 calculate D2E/DX2 analytically ! ! D51 D(21,3,4,5) 126.8821 calculate D2E/DX2 analytically ! ! D52 D(21,3,4,9) 0.1567 calculate D2E/DX2 analytically ! ! D53 D(2,3,10,11) -2.8565 calculate D2E/DX2 analytically ! ! D54 D(2,3,10,15) 179.4004 calculate D2E/DX2 analytically ! ! D55 D(4,3,10,11) -112.6323 calculate D2E/DX2 analytically ! ! D56 D(4,3,10,15) 69.6247 calculate D2E/DX2 analytically ! ! D57 D(21,3,10,11) 115.6453 calculate D2E/DX2 analytically ! ! D58 D(21,3,10,15) -62.0978 calculate D2E/DX2 analytically ! ! D59 D(2,3,21,22) 61.8204 calculate D2E/DX2 analytically ! ! D60 D(2,3,21,23) -177.9709 calculate D2E/DX2 analytically ! ! D61 D(2,3,21,24) -58.1016 calculate D2E/DX2 analytically ! ! D62 D(4,3,21,22) 167.9408 calculate D2E/DX2 analytically ! ! D63 D(4,3,21,23) -71.8506 calculate D2E/DX2 analytically ! ! D64 D(4,3,21,24) 48.0188 calculate D2E/DX2 analytically ! ! D65 D(10,3,21,22) -58.14 calculate D2E/DX2 analytically ! ! D66 D(10,3,21,23) 62.0687 calculate D2E/DX2 analytically ! ! D67 D(10,3,21,24) -178.062 calculate D2E/DX2 analytically ! ! D68 D(1,4,5,6) -173.7265 calculate D2E/DX2 analytically ! ! D69 D(1,4,5,7) -52.6801 calculate D2E/DX2 analytically ! ! D70 D(1,4,5,8) 67.2881 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,6) -69.2502 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,7) 51.7962 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,8) 171.7644 calculate D2E/DX2 analytically ! ! D74 D(9,4,5,6) 57.7253 calculate D2E/DX2 analytically ! ! D75 D(9,4,5,7) 178.7717 calculate D2E/DX2 analytically ! ! D76 D(9,4,5,8) -61.2602 calculate D2E/DX2 analytically ! ! D77 D(3,10,11,12) -178.5917 calculate D2E/DX2 analytically ! ! D78 D(3,10,11,20) 0.5423 calculate D2E/DX2 analytically ! ! D79 D(15,10,11,12) -0.8074 calculate D2E/DX2 analytically ! ! D80 D(15,10,11,20) 178.3266 calculate D2E/DX2 analytically ! ! D81 D(3,10,15,14) 178.6495 calculate D2E/DX2 analytically ! ! D82 D(3,10,15,16) -1.4773 calculate D2E/DX2 analytically ! ! D83 D(11,10,15,14) 0.8521 calculate D2E/DX2 analytically ! ! D84 D(11,10,15,16) -179.2746 calculate D2E/DX2 analytically ! ! D85 D(10,11,12,13) 0.2629 calculate D2E/DX2 analytically ! ! D86 D(10,11,12,19) -179.9667 calculate D2E/DX2 analytically ! ! D87 D(20,11,12,13) -178.863 calculate D2E/DX2 analytically ! ! D88 D(20,11,12,19) 0.9074 calculate D2E/DX2 analytically ! ! D89 D(11,12,13,14) 0.2556 calculate D2E/DX2 analytically ! ! D90 D(11,12,13,18) -179.9775 calculate D2E/DX2 analytically ! ! D91 D(19,12,13,14) -179.5142 calculate D2E/DX2 analytically ! ! D92 D(19,12,13,18) 0.2527 calculate D2E/DX2 analytically ! ! D93 D(12,13,14,15) -0.2153 calculate D2E/DX2 analytically ! ! D94 D(12,13,14,17) 179.7592 calculate D2E/DX2 analytically ! ! D95 D(18,13,14,15) -179.9819 calculate D2E/DX2 analytically ! ! D96 D(18,13,14,17) -0.0074 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,10) -0.3429 calculate D2E/DX2 analytically ! ! D98 D(13,14,15,16) 179.7827 calculate D2E/DX2 analytically ! ! D99 D(17,14,15,10) 179.6828 calculate D2E/DX2 analytically ! ! D100 D(17,14,15,16) -0.1916 calculate D2E/DX2 analytically ! ! D101 D(1,25,26,27) -178.178 calculate D2E/DX2 analytically ! ! D102 D(1,25,26,35) 2.3886 calculate D2E/DX2 analytically ! ! D103 D(30,25,26,27) 0.6321 calculate D2E/DX2 analytically ! ! D104 D(30,25,26,35) -178.8014 calculate D2E/DX2 analytically ! ! D105 D(1,25,30,29) 178.6607 calculate D2E/DX2 analytically ! ! D106 D(1,25,30,31) -2.5825 calculate D2E/DX2 analytically ! ! D107 D(26,25,30,29) -0.0593 calculate D2E/DX2 analytically ! ! D108 D(26,25,30,31) 178.6975 calculate D2E/DX2 analytically ! ! D109 D(25,26,27,28) -0.6134 calculate D2E/DX2 analytically ! ! D110 D(25,26,27,34) 179.7804 calculate D2E/DX2 analytically ! ! D111 D(35,26,27,28) 178.8243 calculate D2E/DX2 analytically ! ! D112 D(35,26,27,34) -0.7819 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 0.012 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -179.6559 calculate D2E/DX2 analytically ! ! D115 D(34,27,28,29) 179.6156 calculate D2E/DX2 analytically ! ! D116 D(34,27,28,33) -0.0523 calculate D2E/DX2 analytically ! ! D117 D(27,28,29,30) 0.5581 calculate D2E/DX2 analytically ! ! D118 D(27,28,29,32) -179.2709 calculate D2E/DX2 analytically ! ! D119 D(33,28,29,30) -179.774 calculate D2E/DX2 analytically ! ! D120 D(33,28,29,32) 0.397 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,25) -0.5359 calculate D2E/DX2 analytically ! ! D122 D(28,29,30,31) -179.3127 calculate D2E/DX2 analytically ! ! D123 D(32,29,30,25) 179.2942 calculate D2E/DX2 analytically ! ! D124 D(32,29,30,31) 0.5173 calculate D2E/DX2 analytically ! ! D125 D(1,36,37,38) 177.7329 calculate D2E/DX2 analytically ! ! D126 D(1,36,37,46) -2.42 calculate D2E/DX2 analytically ! ! D127 D(41,36,37,38) 0.2478 calculate D2E/DX2 analytically ! ! D128 D(41,36,37,46) -179.9051 calculate D2E/DX2 analytically ! ! D129 D(1,36,41,40) -177.8726 calculate D2E/DX2 analytically ! ! D130 D(1,36,41,42) 2.2199 calculate D2E/DX2 analytically ! ! D131 D(37,36,41,40) -0.2486 calculate D2E/DX2 analytically ! ! D132 D(37,36,41,42) 179.8439 calculate D2E/DX2 analytically ! ! D133 D(36,37,38,39) -0.0804 calculate D2E/DX2 analytically ! ! D134 D(36,37,38,45) 179.7606 calculate D2E/DX2 analytically ! ! D135 D(46,37,38,39) -179.9283 calculate D2E/DX2 analytically ! ! D136 D(46,37,38,45) -0.0873 calculate D2E/DX2 analytically ! ! D137 D(37,38,39,40) -0.0958 calculate D2E/DX2 analytically ! ! D138 D(37,38,39,44) 179.7775 calculate D2E/DX2 analytically ! ! D139 D(45,38,39,40) -179.9359 calculate D2E/DX2 analytically ! ! D140 D(45,38,39,44) -0.0626 calculate D2E/DX2 analytically ! ! D141 D(38,39,40,41) 0.0958 calculate D2E/DX2 analytically ! ! D142 D(38,39,40,43) 179.9343 calculate D2E/DX2 analytically ! ! D143 D(44,39,40,41) -179.7776 calculate D2E/DX2 analytically ! ! D144 D(44,39,40,43) 0.0609 calculate D2E/DX2 analytically ! ! D145 D(39,40,41,36) 0.0806 calculate D2E/DX2 analytically ! ! D146 D(39,40,41,42) 179.9896 calculate D2E/DX2 analytically ! ! D147 D(43,40,41,36) -179.7586 calculate D2E/DX2 analytically ! ! D148 D(43,40,41,42) 0.1504 calculate D2E/DX2 analytically ! ! D149 D(1,47,48,49) 176.0946 calculate D2E/DX2 analytically ! ! D150 D(1,47,48,57) -4.0154 calculate D2E/DX2 analytically ! ! D151 D(52,47,48,49) 0.4415 calculate D2E/DX2 analytically ! ! D152 D(52,47,48,57) -179.6686 calculate D2E/DX2 analytically ! ! D153 D(1,47,52,51) -178.0317 calculate D2E/DX2 analytically ! ! D154 D(1,47,52,53) 1.7587 calculate D2E/DX2 analytically ! ! D155 D(48,47,52,51) -2.3204 calculate D2E/DX2 analytically ! ! D156 D(48,47,52,53) 177.47 calculate D2E/DX2 analytically ! ! D157 D(47,48,49,50) 1.378 calculate D2E/DX2 analytically ! ! D158 D(47,48,49,56) -179.1786 calculate D2E/DX2 analytically ! ! D159 D(57,48,49,50) -178.513 calculate D2E/DX2 analytically ! ! D160 D(57,48,49,56) 0.9304 calculate D2E/DX2 analytically ! ! D161 D(48,49,50,51) -1.3395 calculate D2E/DX2 analytically ! ! D162 D(48,49,50,55) 179.1106 calculate D2E/DX2 analytically ! ! D163 D(56,49,50,51) 179.2209 calculate D2E/DX2 analytically ! ! D164 D(56,49,50,55) -0.329 calculate D2E/DX2 analytically ! ! D165 D(49,50,51,52) -0.5184 calculate D2E/DX2 analytically ! ! D166 D(49,50,51,54) -179.6494 calculate D2E/DX2 analytically ! ! D167 D(55,50,51,52) 179.0321 calculate D2E/DX2 analytically ! ! D168 D(55,50,51,54) -0.0989 calculate D2E/DX2 analytically ! ! D169 D(50,51,52,47) 2.3874 calculate D2E/DX2 analytically ! ! D170 D(50,51,52,53) -177.4064 calculate D2E/DX2 analytically ! ! D171 D(54,51,52,47) -178.4775 calculate D2E/DX2 analytically ! ! D172 D(54,51,52,53) 1.7287 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 -1.297380 -0.202463 -0.091986 2 8 0 0.009503 -0.232467 -1.162769 3 6 0 0.499482 -1.595356 -1.009928 4 6 0 -0.473149 -2.023008 0.108383 5 6 0 0.081942 -2.483041 1.448301 6 1 0 0.591725 -3.447793 1.363452 7 1 0 0.791707 -1.774103 1.875389 8 1 0 -0.723451 -2.610856 2.175475 9 1 0 -1.156323 -2.782785 -0.272940 10 6 0 1.986322 -1.581464 -0.682699 11 6 0 2.698001 -0.383391 -0.626325 12 6 0 4.059081 -0.400036 -0.354700 13 6 0 4.748217 -1.581962 -0.139396 14 6 0 4.038884 -2.777678 -0.206724 15 6 0 2.677479 -2.779586 -0.478017 16 1 0 2.151193 -3.724667 -0.528047 17 1 0 4.559094 -3.714442 -0.045404 18 1 0 5.808809 -1.574993 0.071313 19 35 0 5.012944 1.267702 -0.282540 20 1 0 2.186657 0.549774 -0.808660 21 6 0 0.257830 -2.327487 -2.335429 22 1 0 0.815683 -1.849225 -3.142816 23 1 0 0.573698 -3.370241 -2.271529 24 1 0 -0.804936 -2.306009 -2.584680 25 6 0 -1.014457 0.378279 1.647083 26 6 0 0.156762 1.098326 1.896044 27 6 0 0.462945 1.537089 3.178881 28 6 0 -0.404873 1.273603 4.233777 29 6 0 -1.578452 0.568783 3.993816 30 6 0 -1.879505 0.118905 2.710701 31 1 0 -2.804849 -0.417669 2.548409 32 1 0 -2.267924 0.367841 4.805658 33 1 0 -0.170336 1.619765 5.233318 34 1 0 1.378282 2.090933 3.350763 35 1 0 0.833851 1.328535 1.082857 36 6 0 -1.703695 1.550829 -0.770793 37 6 0 -1.246440 2.038506 -1.999942 38 6 0 -1.614154 3.302776 -2.458358 39 6 0 -2.450479 4.110447 -1.698526 40 6 0 -2.918442 3.641277 -0.474914 41 6 0 -2.548177 2.379979 -0.023529 42 1 0 -2.929123 2.043720 0.933221 43 1 0 -3.571175 4.258847 0.131569 44 1 0 -2.733797 5.094808 -2.052704 45 1 0 -1.240045 3.653937 -3.413535 46 1 0 -0.594216 1.428467 -2.607212 47 6 0 -3.043279 -0.854860 -0.307681 48 6 0 -3.881817 -0.381833 -1.320187 49 6 0 -5.145904 -0.931321 -1.519440 50 6 0 -5.607815 -1.945874 -0.691488 51 6 0 -4.785153 -2.428611 0.322366 52 6 0 -3.510187 -1.904927 0.494085 53 1 0 -2.876343 -2.327555 1.262292 54 1 0 -5.130990 -3.224118 0.972152 55 1 0 -6.596893 -2.363850 -0.837087 56 1 0 -5.771121 -0.554946 -2.320566 57 1 0 -3.553337 0.423542 -1.962022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767259 0.0815337 0.0759486 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 3782.3944065123 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. One-electron integrals computed using PRISM. NBasis= 1027 RedAO= T EigKep= 1.53D-06 NBF= 1027 NBsUse= 1017 1.00D-06 EigRej= 9.79D-07 NBFU= 1017 Initial guess from the checkpoint file: "/scratch/webmo-1704971/408792/Gau-78250.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -4073.66713362 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 1017 NBasis= 1027 NAE= 126 NBE= 126 NFC= 0 NFV= 0 NROrb= 1017 NOA= 126 NOB= 126 NVA= 891 NVB= 891 **** Warning!!: The largest alpha MO coefficient is 0.13569059D+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. 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 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= 4.43D+02 5.23D+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= 1.05D+02 1.29D+00. 171 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 1.06D+00 7.55D-02. 171 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 7.72D-03 5.40D-03. 171 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 2.36D-05 2.76D-04. 165 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 4.30D-08 1.25D-05. 52 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 7.15D-11 5.58D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 1.02D-13 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1075 with 174 vectors. Isotropic polarizability for W= 0.000000 375.07 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81452 -77.13316 -62.46872 -56.28854 -56.28469 Alpha occ. eigenvalues -- -56.28458 -19.12827 -10.23939 -10.23179 -10.19260 Alpha occ. eigenvalues -- -10.19009 -10.18809 -10.18772 -10.18631 -10.18585 Alpha occ. eigenvalues -- -10.18541 -10.18504 -10.18349 -10.18275 -10.18269 Alpha occ. eigenvalues -- -10.18226 -10.18192 -10.18141 -10.18082 -10.18031 Alpha occ. eigenvalues -- -10.17969 -10.16935 -10.16836 -10.16748 -10.16664 Alpha occ. eigenvalues -- -10.16570 -10.16508 -10.16435 -10.16331 -10.15934 Alpha occ. eigenvalues -- -8.68705 -6.61387 -6.51801 -6.50567 -6.50539 Alpha occ. eigenvalues -- -4.77690 -4.77628 -4.77303 -2.62841 -2.62480 Alpha occ. eigenvalues -- -2.62465 -2.61478 -2.61477 -1.03757 -0.88190 Alpha occ. eigenvalues -- -0.87223 -0.86655 -0.85146 -0.81561 -0.78979 Alpha occ. eigenvalues -- -0.78379 -0.76169 -0.75842 -0.75664 -0.75527 Alpha occ. eigenvalues -- -0.74174 -0.73982 -0.73527 -0.72509 -0.66796 Alpha occ. eigenvalues -- -0.64809 -0.62527 -0.61855 -0.61540 -0.61318 Alpha occ. eigenvalues -- -0.60910 -0.59963 -0.59638 -0.57551 -0.54621 Alpha occ. eigenvalues -- -0.53335 -0.52601 -0.51520 -0.51013 -0.48980 Alpha occ. eigenvalues -- -0.47567 -0.47177 -0.46784 -0.46324 -0.46153 Alpha occ. eigenvalues -- -0.45864 -0.45192 -0.44789 -0.44514 -0.44154 Alpha occ. eigenvalues -- -0.43476 -0.43053 -0.42387 -0.42214 -0.41857 Alpha occ. eigenvalues -- -0.41717 -0.40851 -0.40196 -0.39633 -0.38922 Alpha occ. eigenvalues -- -0.38690 -0.38360 -0.37568 -0.37262 -0.36901 Alpha occ. eigenvalues -- -0.36387 -0.35848 -0.35624 -0.35384 -0.35007 Alpha occ. eigenvalues -- -0.34360 -0.33878 -0.32287 -0.31701 -0.31144 Alpha occ. eigenvalues -- -0.29697 -0.28941 -0.27466 -0.26808 -0.26649 Alpha occ. eigenvalues -- -0.26543 -0.26191 -0.25072 -0.24676 -0.24254 Alpha occ. eigenvalues -- -0.22882 Alpha virt. eigenvalues -- -0.04268 -0.03082 -0.02759 -0.02662 -0.02365 Alpha virt. eigenvalues -- -0.02004 -0.01530 -0.01444 -0.00743 -0.00379 Alpha virt. eigenvalues -- 0.00299 0.00486 0.00642 0.01434 0.01838 Alpha virt. eigenvalues -- 0.02141 0.02517 0.02902 0.03243 0.03607 Alpha virt. eigenvalues -- 0.03798 0.04183 0.04370 0.04500 0.05041 Alpha virt. eigenvalues -- 0.05247 0.05402 0.05575 0.06077 0.06281 Alpha virt. eigenvalues -- 0.06655 0.06752 0.07253 0.07501 0.07704 Alpha virt. eigenvalues -- 0.08118 0.08425 0.08643 0.08753 0.08783 Alpha virt. eigenvalues -- 0.09070 0.09367 0.09610 0.09801 0.10005 Alpha virt. eigenvalues -- 0.10202 0.10349 0.10772 0.11091 0.11455 Alpha virt. eigenvalues -- 0.11684 0.11768 0.11817 0.12215 0.12342 Alpha virt. eigenvalues -- 0.12457 0.13007 0.13134 0.13262 0.13549 Alpha virt. eigenvalues -- 0.14052 0.14116 0.14373 0.14688 0.14879 Alpha virt. eigenvalues -- 0.15252 0.15446 0.15762 0.15837 0.16151 Alpha virt. eigenvalues -- 0.16227 0.16332 0.16587 0.16828 0.17142 Alpha virt. eigenvalues -- 0.17197 0.17377 0.17473 0.17686 0.17884 Alpha virt. eigenvalues -- 0.18052 0.18171 0.18599 0.18680 0.18863 Alpha virt. eigenvalues -- 0.19076 0.19234 0.19373 0.19601 0.19778 Alpha virt. eigenvalues -- 0.20001 0.20142 0.20182 0.20278 0.20433 Alpha virt. eigenvalues -- 0.20854 0.21011 0.21121 0.21225 0.21392 Alpha virt. eigenvalues -- 0.21555 0.21926 0.22069 0.22170 0.22226 Alpha virt. eigenvalues -- 0.22288 0.22744 0.23278 0.23334 0.23391 Alpha virt. eigenvalues -- 0.23520 0.23917 0.24205 0.24473 0.24533 Alpha virt. eigenvalues -- 0.24955 0.25137 0.25279 0.25669 0.25851 Alpha virt. eigenvalues -- 0.25934 0.26002 0.26274 0.26421 0.26782 Alpha virt. eigenvalues -- 0.27219 0.27335 0.27523 0.27687 0.28017 Alpha virt. eigenvalues -- 0.28098 0.28467 0.28536 0.28691 0.28876 Alpha virt. eigenvalues -- 0.29132 0.29350 0.29586 0.29873 0.30211 Alpha virt. eigenvalues -- 0.30314 0.30420 0.30809 0.31192 0.31368 Alpha virt. eigenvalues -- 0.31456 0.31855 0.32117 0.32475 0.32630 Alpha virt. eigenvalues -- 0.32955 0.33344 0.33466 0.33769 0.33945 Alpha virt. eigenvalues -- 0.34325 0.34697 0.34905 0.35255 0.35485 Alpha virt. eigenvalues -- 0.35826 0.36500 0.36797 0.37100 0.37546 Alpha virt. eigenvalues -- 0.37962 0.38147 0.38288 0.38832 0.38997 Alpha virt. eigenvalues -- 0.39255 0.39956 0.40909 0.41156 0.41502 Alpha virt. eigenvalues -- 0.41746 0.42411 0.43190 0.43567 0.43915 Alpha virt. eigenvalues -- 0.44071 0.44582 0.45243 0.46193 0.46684 Alpha virt. eigenvalues -- 0.47163 0.47391 0.47895 0.48368 0.48944 Alpha virt. eigenvalues -- 0.49469 0.49604 0.49982 0.50319 0.50944 Alpha virt. eigenvalues -- 0.51184 0.51411 0.51609 0.51835 0.52122 Alpha virt. eigenvalues -- 0.52255 0.52547 0.52794 0.53129 0.53241 Alpha virt. eigenvalues -- 0.53475 0.53975 0.54448 0.54649 0.54914 Alpha virt. eigenvalues -- 0.55193 0.55843 0.55971 0.56179 0.57072 Alpha virt. eigenvalues -- 0.57554 0.58079 0.58151 0.58458 0.58616 Alpha virt. eigenvalues -- 0.58951 0.59309 0.59691 0.59989 0.60367 Alpha virt. eigenvalues -- 0.60681 0.60782 0.61067 0.61449 0.61560 Alpha virt. eigenvalues -- 0.61630 0.62372 0.62443 0.62886 0.63235 Alpha virt. eigenvalues -- 0.63397 0.63805 0.64175 0.64267 0.64524 Alpha virt. eigenvalues -- 0.64904 0.65028 0.65178 0.65450 0.65640 Alpha virt. eigenvalues -- 0.66017 0.66120 0.66590 0.66651 0.66868 Alpha virt. eigenvalues -- 0.67049 0.67512 0.67880 0.67988 0.68160 Alpha virt. eigenvalues -- 0.68673 0.68915 0.69428 0.69452 0.69759 Alpha virt. eigenvalues -- 0.69984 0.70482 0.70839 0.71058 0.71142 Alpha virt. eigenvalues -- 0.71761 0.71937 0.72119 0.72376 0.72629 Alpha virt. eigenvalues -- 0.72904 0.73097 0.73433 0.73929 0.74270 Alpha virt. eigenvalues -- 0.74638 0.74881 0.75434 0.75551 0.76013 Alpha virt. eigenvalues -- 0.76276 0.76604 0.77151 0.77464 0.77588 Alpha virt. eigenvalues -- 0.77882 0.78494 0.78586 0.78781 0.78987 Alpha virt. eigenvalues -- 0.79055 0.79751 0.79937 0.80068 0.80327 Alpha virt. eigenvalues -- 0.80338 0.80789 0.81116 0.81341 0.81609 Alpha virt. eigenvalues -- 0.81850 0.81880 0.82276 0.82680 0.83033 Alpha virt. eigenvalues -- 0.83294 0.83308 0.83610 0.83803 0.84061 Alpha virt. eigenvalues -- 0.84404 0.84662 0.85209 0.85457 0.85701 Alpha virt. eigenvalues -- 0.85972 0.86504 0.86872 0.87149 0.87495 Alpha virt. eigenvalues -- 0.88085 0.88334 0.88671 0.88855 0.89512 Alpha virt. eigenvalues -- 0.90158 0.90448 0.90792 0.91650 0.92056 Alpha virt. eigenvalues -- 0.92225 0.92908 0.93395 0.93976 0.94252 Alpha virt. eigenvalues -- 0.94818 0.95791 0.95898 0.96203 0.97628 Alpha virt. eigenvalues -- 0.97852 0.98751 0.99074 0.99466 0.99777 Alpha virt. eigenvalues -- 1.01149 1.01524 1.02180 1.03154 1.03943 Alpha virt. eigenvalues -- 1.04150 1.04815 1.05573 1.05840 1.06228 Alpha virt. eigenvalues -- 1.07680 1.08027 1.08546 1.09415 1.09710 Alpha virt. eigenvalues -- 1.10013 1.10766 1.11117 1.11491 1.12666 Alpha virt. eigenvalues -- 1.13285 1.13772 1.15009 1.15979 1.16540 Alpha virt. eigenvalues -- 1.16919 1.17380 1.17810 1.18070 1.18365 Alpha virt. eigenvalues -- 1.18864 1.19078 1.20273 1.20864 1.21067 Alpha virt. eigenvalues -- 1.21379 1.22184 1.23074 1.23881 1.24276 Alpha virt. eigenvalues -- 1.24438 1.24900 1.25119 1.25924 1.26033 Alpha virt. eigenvalues -- 1.26867 1.27059 1.27690 1.28518 1.28875 Alpha virt. eigenvalues -- 1.29601 1.30342 1.30392 1.30996 1.31371 Alpha virt. eigenvalues -- 1.31945 1.32731 1.32814 1.32957 1.33436 Alpha virt. eigenvalues -- 1.33797 1.34232 1.34521 1.35011 1.35318 Alpha virt. eigenvalues -- 1.35652 1.36097 1.36280 1.36563 1.36885 Alpha virt. eigenvalues -- 1.37195 1.37827 1.38077 1.38456 1.38795 Alpha virt. eigenvalues -- 1.38877 1.39256 1.40101 1.40471 1.41023 Alpha virt. eigenvalues -- 1.41419 1.41638 1.42935 1.43216 1.44383 Alpha virt. eigenvalues -- 1.45226 1.45567 1.46620 1.46846 1.47786 Alpha virt. eigenvalues -- 1.48807 1.49253 1.49707 1.50178 1.50722 Alpha virt. eigenvalues -- 1.51815 1.52349 1.52928 1.53150 1.54615 Alpha virt. eigenvalues -- 1.54972 1.55484 1.56181 1.56601 1.57060 Alpha virt. eigenvalues -- 1.57343 1.57570 1.57884 1.58255 1.58440 Alpha virt. eigenvalues -- 1.59258 1.59641 1.60065 1.60924 1.61104 Alpha virt. eigenvalues -- 1.61644 1.62175 1.62855 1.63203 1.63662 Alpha virt. eigenvalues -- 1.65162 1.65868 1.66272 1.67025 1.67297 Alpha virt. eigenvalues -- 1.68166 1.69055 1.69705 1.69919 1.70352 Alpha virt. eigenvalues -- 1.71875 1.72205 1.73343 1.74622 1.75430 Alpha virt. eigenvalues -- 1.77225 1.77851 1.78792 1.80033 1.80771 Alpha virt. eigenvalues -- 1.81355 1.82397 1.82583 1.83866 1.85818 Alpha virt. eigenvalues -- 1.86498 1.87021 1.87496 1.87851 1.88292 Alpha virt. eigenvalues -- 1.89463 1.90038 1.91308 1.91783 1.92663 Alpha virt. eigenvalues -- 1.93465 1.94053 1.95093 1.96530 1.97221 Alpha virt. eigenvalues -- 1.98785 1.99894 1.99952 2.00421 2.00688 Alpha virt. eigenvalues -- 2.02359 2.03128 2.04143 2.05357 2.05676 Alpha virt. eigenvalues -- 2.06424 2.07866 2.09447 2.11173 2.12730 Alpha virt. eigenvalues -- 2.14431 2.14792 2.15977 2.17009 2.18054 Alpha virt. eigenvalues -- 2.20154 2.20746 2.23326 2.23774 2.25014 Alpha virt. eigenvalues -- 2.25985 2.26395 2.26908 2.27624 2.28761 Alpha virt. eigenvalues -- 2.29416 2.31058 2.31809 2.33098 2.34138 Alpha virt. eigenvalues -- 2.34942 2.35289 2.36293 2.38138 2.38472 Alpha virt. eigenvalues -- 2.38921 2.39033 2.39893 2.41580 2.42766 Alpha virt. eigenvalues -- 2.44715 2.44988 2.46180 2.47234 2.48086 Alpha virt. eigenvalues -- 2.49386 2.50029 2.51455 2.52886 2.53430 Alpha virt. eigenvalues -- 2.54835 2.55967 2.57342 2.58103 2.59190 Alpha virt. eigenvalues -- 2.60235 2.61803 2.62536 2.65770 2.65975 Alpha virt. eigenvalues -- 2.66410 2.66969 2.67228 2.67630 2.69257 Alpha virt. eigenvalues -- 2.70162 2.71338 2.72324 2.72684 2.73596 Alpha virt. eigenvalues -- 2.74077 2.74819 2.75152 2.75738 2.75993 Alpha virt. eigenvalues -- 2.76521 2.76815 2.77617 2.78047 2.78381 Alpha virt. eigenvalues -- 2.78924 2.79429 2.80483 2.81511 2.81873 Alpha virt. eigenvalues -- 2.82081 2.84535 2.84914 2.85348 2.85469 Alpha virt. eigenvalues -- 2.85605 2.86017 2.86443 2.86696 2.87246 Alpha virt. eigenvalues -- 2.87530 2.89047 2.90265 2.90692 2.91810 Alpha virt. eigenvalues -- 2.92180 2.92665 2.93232 2.93921 2.94617 Alpha virt. eigenvalues -- 2.94938 2.95408 2.95863 2.97412 2.97622 Alpha virt. eigenvalues -- 2.97678 2.99082 2.99541 3.00526 3.01879 Alpha virt. eigenvalues -- 3.02281 3.02897 3.03476 3.06133 3.06676 Alpha virt. eigenvalues -- 3.08943 3.09073 3.10818 3.12578 3.12789 Alpha virt. eigenvalues -- 3.13212 3.13740 3.14215 3.14347 3.14778 Alpha virt. eigenvalues -- 3.14962 3.15878 3.16449 3.17960 3.18417 Alpha virt. eigenvalues -- 3.19096 3.19929 3.21711 3.22074 3.22407 Alpha virt. eigenvalues -- 3.22770 3.23260 3.23713 3.24081 3.25118 Alpha virt. eigenvalues -- 3.26131 3.26279 3.27012 3.28364 3.28696 Alpha virt. eigenvalues -- 3.29511 3.29639 3.30264 3.31538 3.32027 Alpha virt. eigenvalues -- 3.32624 3.32954 3.33353 3.33780 3.34877 Alpha virt. eigenvalues -- 3.34979 3.35682 3.35917 3.36207 3.36808 Alpha virt. eigenvalues -- 3.37375 3.37792 3.37981 3.38440 3.39155 Alpha virt. eigenvalues -- 3.39543 3.39723 3.40625 3.41350 3.41676 Alpha virt. eigenvalues -- 3.42231 3.42794 3.43402 3.43836 3.45147 Alpha virt. eigenvalues -- 3.45710 3.46334 3.47289 3.48229 3.49238 Alpha virt. eigenvalues -- 3.49593 3.50141 3.50721 3.51293 3.52243 Alpha virt. eigenvalues -- 3.52334 3.52827 3.53630 3.54091 3.54514 Alpha virt. eigenvalues -- 3.54841 3.55280 3.56970 3.57462 3.57542 Alpha virt. eigenvalues -- 3.58065 3.58545 3.59245 3.59584 3.59922 Alpha virt. eigenvalues -- 3.60277 3.60505 3.60665 3.60991 3.61395 Alpha virt. eigenvalues -- 3.62371 3.62597 3.62846 3.63768 3.64380 Alpha virt. eigenvalues -- 3.64705 3.65262 3.66277 3.66709 3.67020 Alpha virt. eigenvalues -- 3.67599 3.68034 3.68817 3.69374 3.70006 Alpha virt. eigenvalues -- 3.70368 3.70825 3.72141 3.72455 3.73177 Alpha virt. eigenvalues -- 3.73652 3.74551 3.74586 3.75138 3.75657 Alpha virt. eigenvalues -- 3.76571 3.77364 3.77758 3.77859 3.78460 Alpha virt. eigenvalues -- 3.78664 3.79275 3.79340 3.79516 3.80081 Alpha virt. eigenvalues -- 3.80578 3.81410 3.81751 3.83025 3.85552 Alpha virt. eigenvalues -- 3.85696 3.85883 3.87070 3.87713 3.88557 Alpha virt. eigenvalues -- 3.89259 3.89730 3.90569 3.91037 3.91806 Alpha virt. eigenvalues -- 3.92141 3.92664 3.93719 3.93851 3.93883 Alpha virt. eigenvalues -- 3.94968 3.95191 3.95493 3.95903 3.96324 Alpha virt. eigenvalues -- 3.96936 3.97134 3.97732 3.98370 3.99227 Alpha virt. eigenvalues -- 3.99979 4.00624 4.01432 4.02534 4.03543 Alpha virt. eigenvalues -- 4.04195 4.04978 4.05667 4.07386 4.08983 Alpha virt. eigenvalues -- 4.11203 4.12801 4.14116 4.15408 4.16747 Alpha virt. eigenvalues -- 4.19352 4.23125 4.24115 4.25422 4.27903 Alpha virt. eigenvalues -- 4.29203 4.30428 4.33869 4.35830 4.46869 Alpha virt. eigenvalues -- 4.47622 4.48727 4.50407 4.51392 4.53886 Alpha virt. eigenvalues -- 4.54516 4.55358 4.59123 4.60540 4.64341 Alpha virt. eigenvalues -- 4.65601 4.66891 4.69845 4.79631 4.82179 Alpha virt. eigenvalues -- 4.84261 4.84790 4.85523 4.86194 4.86741 Alpha virt. eigenvalues -- 4.88926 5.27704 5.27999 5.28917 5.29371 Alpha virt. eigenvalues -- 5.35131 5.47793 5.75418 6.23114 6.26519 Alpha virt. eigenvalues -- 6.27068 6.42832 6.45563 7.00151 7.04850 Alpha virt. eigenvalues -- 7.12181 7.19605 7.20806 7.47931 7.59582 Alpha virt. eigenvalues -- 7.71187 7.83925 7.89583 14.47114 14.58163 Alpha virt. eigenvalues -- 14.62472 23.66877 23.71258 23.74029 23.76346 Alpha virt. eigenvalues -- 23.90512 24.00003 24.00453 24.00845 24.01315 Alpha virt. eigenvalues -- 24.02036 24.02189 24.02851 24.03249 24.04848 Alpha virt. eigenvalues -- 24.06406 24.07260 24.09376 24.10428 24.11052 Alpha virt. eigenvalues -- 24.11375 24.12290 24.12562 24.13027 24.13465 Alpha virt. eigenvalues -- 24.14025 24.14301 24.15220 24.20357 48.14108 Alpha virt. eigenvalues -- 50.15880 163.99872 289.80283 289.92137 290.11967 Alpha virt. eigenvalues -- 1020.98527 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.594992 2 O -0.206471 3 C 0.380500 4 C 0.125264 5 C -0.644686 6 H 0.120811 7 H 0.150381 8 H 0.129263 9 H 0.122109 10 C 0.492180 11 C -0.361042 12 C 0.164468 13 C -0.436050 14 C -0.242319 15 C -0.290915 16 H 0.094615 17 H 0.087779 18 H 0.113709 19 Br -0.061244 20 H 0.163881 21 C -0.555288 22 H 0.144673 23 H 0.131211 24 H 0.146416 25 C 1.180724 26 C -0.305820 27 C -0.458981 28 C -0.100988 29 C -0.383472 30 C -0.333268 31 H 0.133849 32 H 0.085064 33 H 0.086285 34 H 0.092577 35 H 0.120385 36 C 0.807166 37 C -0.279285 38 C -0.509618 39 C -0.074158 40 C -0.317460 41 C -0.390973 42 H 0.120570 43 H 0.079779 44 H 0.080864 45 H 0.081150 46 H 0.121647 47 C 0.388404 48 C -0.215878 49 C -0.247207 50 C 0.039499 51 C -0.421640 52 C -0.274972 53 H 0.124892 54 H 0.085805 55 H 0.086781 56 H 0.087990 57 H 0.146055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.594992 2 O -0.206471 3 C 0.380500 4 C 0.247373 5 C -0.244231 10 C 0.492180 11 C -0.197162 12 C 0.164468 13 C -0.322341 14 C -0.154540 15 C -0.196300 19 Br -0.061244 21 C -0.132989 25 C 1.180724 26 C -0.185435 27 C -0.366404 28 C -0.014703 29 C -0.298409 30 C -0.199419 36 C 0.807166 37 C -0.157638 38 C -0.428468 39 C 0.006706 40 C -0.237681 41 C -0.270403 47 C 0.388404 48 C -0.069824 49 C -0.159217 50 C 0.126280 51 C -0.335835 52 C -0.150080 APT charges: 1 1 P 2.027017 2 O -0.947713 3 C 0.435909 4 C -0.228861 5 C 0.012191 6 H -0.040017 7 H 0.002329 8 H -0.007819 9 H -0.055323 10 C 0.058764 11 C -0.220034 12 C 0.409079 13 C -0.179248 14 C 0.035033 15 C -0.109849 16 H 0.043660 17 H 0.017465 18 H 0.058061 19 Br -0.264264 20 H 0.099544 21 C -0.034854 22 H -0.001233 23 H -0.000449 24 H -0.018837 25 C -0.285722 26 C -0.084348 27 C -0.008289 28 C -0.033677 29 C -0.005370 30 C -0.065137 31 H 0.046418 32 H 0.020146 33 H 0.025629 34 H 0.028083 35 H 0.055324 36 C -0.324921 37 C -0.063968 38 C -0.019424 39 C -0.036936 40 C -0.016706 41 C -0.089941 42 H 0.043910 43 H 0.014074 44 H 0.019613 45 H 0.012724 46 H 0.060625 47 C -0.354851 48 C -0.064110 49 C -0.023633 50 C -0.028736 51 C -0.035303 52 C -0.049943 53 H 0.045933 54 H 0.020505 55 H 0.025033 56 H 0.020296 57 H 0.062152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.027017 2 O -0.947713 3 C 0.435909 4 C -0.284184 5 C -0.033316 10 C 0.058764 11 C -0.120490 12 C 0.409079 13 C -0.121187 14 C 0.052498 15 C -0.066189 19 Br -0.264264 21 C -0.055373 25 C -0.285722 26 C -0.029025 27 C 0.019794 28 C -0.008048 29 C 0.014776 30 C -0.018719 36 C -0.324921 37 C -0.003343 38 C -0.006699 39 C -0.017323 40 C -0.002632 41 C -0.046031 47 C -0.354851 48 C -0.001958 49 C -0.003337 50 C -0.003703 51 C -0.014799 52 C -0.004010 Electronic spatial extent (au): = 15031.7973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3969 Y= -2.5607 Z= 1.0219 Tot= 3.6533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3141 YY= -194.3182 ZZ= -197.0469 XY= -1.9292 XZ= 0.7535 YZ= -0.0943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7544 YY= 2.2415 ZZ= -0.4871 XY= -1.9292 XZ= 0.7535 YZ= -0.0943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.1710 YYY= 25.6452 ZZZ= 14.5933 XYY= 56.1909 XXY= -43.5091 XXZ= 3.1947 XZZ= 32.9723 YZZ= 36.6505 YYZ= -9.7980 XYZ= 12.3779 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10957.4906 YYYY= -4542.7295 ZZZZ= -3374.8183 XXXY= 259.3397 XXXZ= 101.3968 YYYX= 100.5723 YYYZ= -91.3791 ZZZX= -81.7064 ZZZY= 24.7136 XXYY= -2469.6140 XXZZ= -2491.8465 YYZZ= -1373.1992 XXYZ= -21.1887 YYXZ= -17.5793 ZZXY= 105.2324 N-N= 3.782394406512D+03 E-N=-1.721950325302D+04 KE= 4.065223116550D+03 Exact polarizability: 421.635 16.631 370.298 13.949 -10.929 333.265 Approx polarizability: 618.228 37.287 603.446 4.858 -32.036 551.561 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 --- -6.1586 -2.3626 0.0044 0.0057 0.0067 2.0845 Low frequencies --- 15.5302 20.7641 25.2075 Diagonal vibrational polarizability: 37.5856502 30.2635057 20.5289473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.5233 20.7545 25.2034 Red. masses -- 6.7349 6.9642 5.7861 Frc consts -- 0.0010 0.0018 0.0022 IR Inten -- 0.0187 0.0783 0.0600 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.05 -0.01 0.04 0.03 -0.01 0.01 0.00 2 8 0.01 0.04 -0.04 0.02 0.09 0.06 0.04 0.06 0.06 3 6 0.01 0.03 -0.07 0.00 0.08 0.00 0.04 0.06 0.02 4 6 -0.00 0.00 -0.09 0.03 0.06 0.02 -0.01 0.01 -0.03 5 6 -0.01 -0.03 -0.10 0.08 0.11 0.02 -0.06 -0.03 -0.02 6 1 -0.00 -0.03 -0.12 0.11 0.12 0.03 -0.07 -0.04 -0.03 7 1 -0.01 -0.04 -0.08 0.07 0.14 -0.01 -0.06 -0.05 0.02 8 1 -0.01 -0.06 -0.11 0.10 0.10 0.04 -0.09 -0.03 -0.05 9 1 0.00 0.01 -0.12 0.05 0.03 0.05 0.02 0.02 -0.09 10 6 0.01 0.02 -0.05 0.01 0.02 -0.04 0.03 0.04 0.06 11 6 0.01 0.01 0.01 0.05 0.00 0.01 0.05 0.03 0.01 12 6 0.00 -0.00 0.05 0.06 -0.06 -0.04 0.05 0.02 0.01 13 6 -0.00 -0.01 0.01 0.03 -0.09 -0.13 0.03 0.01 0.06 14 6 -0.01 -0.01 -0.06 -0.01 -0.07 -0.17 0.00 0.02 0.11 15 6 0.00 0.00 -0.09 -0.02 -0.01 -0.13 0.01 0.04 0.11 16 1 -0.00 0.01 -0.14 -0.05 0.01 -0.17 -0.01 0.05 0.14 17 1 -0.01 -0.02 -0.10 -0.03 -0.09 -0.24 -0.01 0.02 0.15 18 1 -0.01 -0.03 0.03 0.04 -0.13 -0.16 0.03 -0.00 0.06 19 35 0.00 -0.01 0.16 0.11 -0.09 0.03 0.10 -0.00 -0.09 20 1 0.01 0.02 0.04 0.07 0.03 0.08 0.07 0.04 -0.02 21 6 0.02 0.07 -0.10 -0.06 0.12 -0.01 0.09 0.11 -0.02 22 1 0.03 0.09 -0.08 -0.09 0.14 -0.02 0.11 0.15 0.02 23 1 0.02 0.07 -0.12 -0.08 0.11 -0.06 0.09 0.11 -0.05 24 1 0.02 0.08 -0.10 -0.07 0.15 0.03 0.09 0.11 -0.05 25 6 0.04 -0.00 -0.05 -0.04 0.05 0.03 -0.05 -0.03 0.02 26 6 0.05 0.00 -0.08 -0.06 0.08 0.03 -0.03 -0.10 0.08 27 6 0.08 0.00 -0.09 -0.09 0.11 0.03 -0.06 -0.13 0.10 28 6 0.11 -0.00 -0.07 -0.10 0.11 0.02 -0.12 -0.10 0.06 29 6 0.10 -0.01 -0.04 -0.08 0.08 0.01 -0.15 -0.04 -0.00 30 6 0.07 -0.01 -0.03 -0.05 0.06 0.02 -0.11 -0.00 -0.02 31 1 0.07 -0.01 -0.01 -0.04 0.04 0.01 -0.13 0.05 -0.07 32 1 0.13 -0.01 -0.02 -0.09 0.09 0.01 -0.19 -0.02 -0.04 33 1 0.13 -0.01 -0.07 -0.13 0.14 0.02 -0.15 -0.13 0.08 34 1 0.08 0.01 -0.11 -0.10 0.13 0.04 -0.04 -0.18 0.15 35 1 0.02 0.01 -0.10 -0.05 0.08 0.04 0.02 -0.13 0.12 36 6 -0.03 -0.01 -0.06 -0.06 0.02 0.02 -0.01 0.01 -0.00 37 6 -0.13 -0.07 -0.12 -0.05 0.04 0.03 -0.11 -0.07 -0.07 38 6 -0.15 -0.09 -0.14 -0.10 0.03 0.02 -0.12 -0.08 -0.10 39 6 -0.07 -0.04 -0.11 -0.16 -0.01 -0.00 -0.03 -0.02 -0.07 40 6 0.03 0.02 -0.04 -0.17 -0.03 -0.01 0.06 0.05 -0.00 41 6 0.05 0.03 -0.02 -0.12 -0.01 -0.00 0.07 0.06 0.03 42 1 0.13 0.08 0.03 -0.13 -0.03 -0.01 0.14 0.12 0.08 43 1 0.09 0.05 -0.01 -0.21 -0.06 -0.03 0.13 0.10 0.02 44 1 -0.09 -0.05 -0.12 -0.20 -0.03 -0.01 -0.04 -0.04 -0.09 45 1 -0.23 -0.13 -0.19 -0.09 0.04 0.03 -0.19 -0.14 -0.15 46 1 -0.18 -0.10 -0.15 -0.01 0.07 0.05 -0.17 -0.11 -0.09 47 6 -0.02 0.01 0.03 0.01 -0.01 0.01 -0.02 0.01 0.00 48 6 -0.09 0.03 0.10 0.02 -0.06 -0.02 -0.06 0.06 0.06 49 6 -0.10 0.04 0.17 0.04 -0.11 -0.04 -0.07 0.07 0.08 50 6 -0.05 0.02 0.17 0.06 -0.11 -0.03 -0.03 0.02 0.04 51 6 0.02 -0.01 0.10 0.05 -0.06 -0.00 0.01 -0.03 -0.02 52 6 0.03 -0.02 0.03 0.03 -0.01 0.02 0.01 -0.04 -0.04 53 1 0.08 -0.04 -0.02 0.03 0.02 0.04 0.04 -0.07 -0.08 54 1 0.06 -0.03 0.10 0.07 -0.06 0.01 0.03 -0.07 -0.05 55 1 -0.06 0.02 0.23 0.08 -0.15 -0.04 -0.04 0.03 0.06 56 1 -0.15 0.06 0.22 0.05 -0.15 -0.06 -0.10 0.11 0.12 57 1 -0.13 0.05 0.10 0.01 -0.06 -0.03 -0.09 0.10 0.09 4 5 6 A A A Frequencies -- 36.0156 46.3193 49.1324 Red. masses -- 5.0169 3.7985 4.6082 Frc consts -- 0.0038 0.0048 0.0066 IR Inten -- 0.0627 0.1296 0.0406 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.04 -0.04 2 8 0.00 0.04 0.00 -0.00 -0.00 0.02 0.02 -0.01 -0.03 3 6 0.01 0.04 -0.01 -0.00 -0.00 0.03 0.03 -0.01 -0.03 4 6 -0.04 0.00 -0.07 0.00 0.00 0.03 0.01 -0.03 -0.06 5 6 -0.11 -0.06 -0.06 0.01 0.03 0.04 -0.01 -0.04 -0.05 6 1 -0.14 -0.08 -0.07 0.04 0.04 0.04 0.00 -0.03 -0.05 7 1 -0.11 -0.10 -0.00 -0.02 0.05 0.04 -0.03 -0.03 -0.03 8 1 -0.15 -0.06 -0.10 0.01 0.00 0.03 -0.02 -0.05 -0.07 9 1 -0.04 0.03 -0.13 0.01 -0.01 0.04 0.03 -0.04 -0.08 10 6 -0.01 0.03 0.05 -0.00 0.00 0.03 0.02 0.00 -0.01 11 6 0.02 0.02 0.01 0.00 -0.00 0.02 0.02 0.00 -0.01 12 6 0.01 0.00 0.06 0.00 -0.01 0.01 0.02 0.00 0.01 13 6 -0.03 -0.00 0.15 0.00 -0.01 0.02 0.02 0.00 0.03 14 6 -0.05 0.01 0.19 -0.00 -0.01 0.03 0.02 0.00 0.03 15 6 -0.04 0.03 0.14 -0.00 -0.00 0.03 0.02 0.00 0.01 16 1 -0.06 0.04 0.17 -0.01 0.00 0.04 0.02 0.00 0.01 17 1 -0.08 0.01 0.27 -0.01 -0.01 0.03 0.01 0.00 0.04 18 1 -0.04 -0.02 0.19 0.00 -0.01 0.01 0.02 0.00 0.04 19 35 0.06 -0.02 -0.02 0.02 -0.01 -0.02 0.03 -0.00 -0.01 20 1 0.04 0.02 -0.06 0.00 -0.00 0.03 0.03 0.00 -0.02 21 6 0.07 0.07 -0.04 -0.00 -0.01 0.03 0.06 0.01 -0.05 22 1 0.11 0.10 -0.00 -0.00 -0.02 0.03 0.08 0.03 -0.03 23 1 0.08 0.07 -0.05 -0.00 -0.01 0.04 0.08 0.01 -0.06 24 1 0.09 0.07 -0.09 -0.00 -0.01 0.03 0.07 0.00 -0.07 25 6 0.03 0.00 -0.03 -0.01 0.01 0.01 -0.02 -0.03 -0.04 26 6 0.05 -0.01 -0.08 -0.11 0.19 -0.04 -0.07 0.04 -0.05 27 6 0.11 -0.02 -0.09 -0.10 0.19 -0.04 -0.12 0.10 -0.06 28 6 0.15 -0.01 -0.05 0.02 0.00 0.00 -0.12 0.10 -0.07 29 6 0.13 -0.00 -0.01 0.12 -0.18 0.05 -0.08 0.02 -0.06 30 6 0.07 0.01 0.00 0.11 -0.18 0.06 -0.03 -0.04 -0.05 31 1 0.06 0.01 0.04 0.18 -0.32 0.10 0.00 -0.09 -0.05 32 1 0.17 0.00 0.02 0.21 -0.33 0.09 -0.08 0.02 -0.07 33 1 0.20 -0.02 -0.06 0.03 0.00 0.00 -0.16 0.16 -0.08 34 1 0.12 -0.03 -0.12 -0.18 0.33 -0.08 -0.15 0.16 -0.06 35 1 0.02 -0.01 -0.10 -0.21 0.34 -0.08 -0.07 0.05 -0.04 36 6 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 37 6 -0.02 0.07 0.04 -0.04 -0.03 -0.02 0.11 0.05 0.05 38 6 -0.06 0.07 0.07 -0.05 -0.03 -0.03 0.16 0.09 0.11 39 6 -0.13 0.00 0.06 -0.02 -0.01 -0.01 0.10 0.04 0.09 40 6 -0.17 -0.06 0.02 0.03 0.01 0.02 -0.02 -0.04 0.01 41 6 -0.13 -0.06 -0.01 0.04 0.02 0.03 -0.07 -0.08 -0.05 42 1 -0.16 -0.11 -0.04 0.07 0.04 0.05 -0.16 -0.14 -0.10 43 1 -0.23 -0.11 0.01 0.06 0.03 0.03 -0.08 -0.08 -0.01 44 1 -0.16 -0.00 0.08 -0.03 -0.02 -0.02 0.15 0.07 0.14 45 1 -0.03 0.12 0.10 -0.09 -0.05 -0.05 0.26 0.15 0.17 46 1 0.04 0.12 0.05 -0.07 -0.04 -0.03 0.16 0.09 0.07 47 6 -0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.04 0.00 48 6 -0.00 -0.04 -0.05 -0.02 0.06 0.01 -0.09 0.02 0.09 49 6 0.01 -0.05 -0.06 -0.02 0.07 -0.01 -0.11 0.05 0.16 50 6 -0.01 -0.02 -0.03 -0.02 0.03 -0.06 -0.07 0.02 0.16 51 6 -0.03 0.02 0.01 -0.01 -0.03 -0.10 0.01 -0.05 0.06 52 6 -0.04 0.04 0.02 -0.00 -0.04 -0.08 0.03 -0.07 -0.02 53 1 -0.05 0.07 0.05 -0.00 -0.09 -0.11 0.08 -0.12 -0.08 54 1 -0.04 0.05 0.03 -0.00 -0.07 -0.14 0.05 -0.07 0.05 55 1 -0.00 -0.04 -0.04 -0.02 0.04 -0.08 -0.09 0.05 0.22 56 1 0.03 -0.09 -0.09 -0.02 0.12 0.02 -0.17 0.10 0.23 57 1 0.01 -0.06 -0.07 -0.02 0.09 0.05 -0.12 0.04 0.09 7 8 9 A A A Frequencies -- 61.4605 70.1691 83.1644 Red. masses -- 4.6313 4.7760 4.1340 Frc consts -- 0.0103 0.0139 0.0168 IR Inten -- 0.0554 0.0417 0.1570 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 0.00 0.00 0.05 -0.05 0.01 -0.04 -0.03 0.02 2 8 0.03 -0.02 0.01 0.03 -0.04 -0.01 0.01 0.03 0.09 3 6 0.02 -0.02 0.02 0.03 -0.04 -0.02 0.01 0.03 0.04 4 6 0.02 0.00 0.03 0.02 -0.06 -0.04 -0.05 -0.04 -0.03 5 6 0.04 0.02 0.03 -0.00 -0.11 -0.05 -0.11 -0.11 -0.03 6 1 0.05 0.03 0.04 -0.02 -0.12 -0.07 -0.09 -0.10 -0.07 7 1 0.03 0.03 0.03 0.01 -0.14 -0.02 -0.14 -0.13 0.05 8 1 0.04 0.01 0.04 -0.01 -0.12 -0.06 -0.14 -0.18 -0.08 9 1 0.02 -0.00 0.05 0.00 -0.03 -0.07 -0.04 -0.01 -0.10 10 6 0.03 -0.01 0.01 0.03 -0.04 -0.01 0.01 0.02 0.06 11 6 0.02 -0.01 0.02 0.02 -0.03 -0.01 0.01 0.02 0.08 12 6 0.02 0.00 -0.01 0.02 -0.01 -0.00 0.02 0.02 -0.01 13 6 0.04 0.01 -0.05 0.03 -0.00 -0.00 0.05 0.02 -0.12 14 6 0.05 0.00 -0.06 0.04 -0.01 -0.00 0.05 0.02 -0.12 15 6 0.05 -0.01 -0.02 0.04 -0.03 -0.01 0.03 0.02 -0.02 16 1 0.05 -0.01 -0.03 0.06 -0.03 -0.01 0.03 0.02 -0.04 17 1 0.07 0.00 -0.09 0.06 -0.00 -0.00 0.06 0.01 -0.19 18 1 0.05 0.01 -0.08 0.03 0.01 0.00 0.06 0.01 -0.20 19 35 0.01 0.01 0.00 -0.01 0.01 -0.00 0.03 0.02 0.00 20 1 0.01 -0.01 0.05 0.01 -0.03 -0.01 -0.01 0.03 0.14 21 6 0.01 -0.04 0.04 0.06 -0.03 -0.04 0.06 0.10 -0.02 22 1 0.01 -0.06 0.03 0.07 -0.02 -0.02 0.10 0.15 0.04 23 1 0.00 -0.04 0.05 0.06 -0.03 -0.04 0.06 0.10 -0.07 24 1 0.01 -0.03 0.04 0.06 -0.03 -0.05 0.07 0.12 -0.06 25 6 -0.01 -0.00 0.01 0.05 -0.06 0.01 -0.04 -0.03 0.02 26 6 -0.01 -0.00 0.04 0.03 -0.03 0.01 -0.06 0.02 -0.02 27 6 -0.01 -0.07 0.06 -0.04 0.10 -0.02 -0.03 0.04 -0.03 28 6 -0.00 -0.13 0.05 -0.09 0.20 -0.04 0.01 0.01 -0.00 29 6 -0.00 -0.11 0.02 -0.06 0.15 -0.03 0.03 -0.03 0.03 30 6 -0.01 -0.05 0.00 0.01 0.02 0.00 0.00 -0.05 0.05 31 1 -0.00 -0.05 -0.02 0.02 -0.01 0.01 0.01 -0.07 0.08 32 1 0.00 -0.16 0.02 -0.10 0.21 -0.04 0.06 -0.05 0.06 33 1 0.01 -0.18 0.07 -0.15 0.32 -0.07 0.02 0.03 -0.01 34 1 -0.01 -0.07 0.08 -0.05 0.13 -0.03 -0.05 0.07 -0.06 35 1 -0.02 0.04 0.05 0.06 -0.08 0.01 -0.09 0.03 -0.04 36 6 0.03 -0.01 -0.02 0.04 -0.03 0.07 -0.04 -0.04 -0.01 37 6 0.10 0.02 0.02 -0.07 -0.04 0.03 -0.01 -0.07 -0.01 38 6 0.02 -0.02 -0.02 -0.16 -0.06 0.03 0.07 -0.05 -0.01 39 6 -0.13 -0.09 -0.11 -0.13 -0.08 0.08 0.12 0.01 -0.01 40 6 -0.19 -0.12 -0.14 -0.01 -0.07 0.13 0.08 0.03 -0.02 41 6 -0.10 -0.07 -0.09 0.07 -0.05 0.12 -0.00 0.01 -0.02 42 1 -0.15 -0.10 -0.12 0.15 -0.04 0.15 -0.02 0.03 -0.02 43 1 -0.30 -0.17 -0.21 0.02 -0.08 0.18 0.12 0.07 -0.02 44 1 -0.21 -0.13 -0.16 -0.20 -0.09 0.09 0.19 0.03 -0.01 45 1 0.07 0.01 0.00 -0.25 -0.06 -0.01 0.10 -0.07 -0.01 46 1 0.20 0.07 0.08 -0.10 -0.03 -0.02 -0.04 -0.10 -0.00 47 6 0.02 0.02 -0.02 0.03 -0.00 -0.02 -0.05 -0.02 0.02 48 6 0.03 0.05 -0.02 0.08 0.03 -0.04 0.02 -0.11 -0.08 49 6 -0.01 0.13 0.03 0.05 0.11 -0.05 0.01 -0.11 -0.08 50 6 -0.07 0.19 0.07 -0.03 0.15 -0.04 -0.06 0.01 0.01 51 6 -0.07 0.15 0.06 -0.07 0.11 -0.03 -0.12 0.10 0.11 52 6 -0.02 0.07 0.01 -0.03 0.03 -0.02 -0.11 0.07 0.10 53 1 -0.03 0.04 -0.00 -0.07 -0.00 -0.01 -0.15 0.12 0.16 54 1 -0.11 0.19 0.08 -0.13 0.14 -0.02 -0.18 0.18 0.18 55 1 -0.10 0.27 0.12 -0.06 0.22 -0.04 -0.07 0.02 0.02 56 1 -0.01 0.16 0.03 0.08 0.14 -0.06 0.07 -0.18 -0.16 57 1 0.07 0.01 -0.05 0.13 0.01 -0.04 0.07 -0.18 -0.14 10 11 12 A A A Frequencies -- 91.2184 97.9214 130.0971 Red. masses -- 4.2303 4.9898 3.8852 Frc consts -- 0.0207 0.0282 0.0387 IR Inten -- 0.2566 0.0610 0.0967 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.01 -0.05 -0.06 -0.04 -0.03 -0.02 -0.04 0.05 2 8 -0.03 -0.02 -0.10 -0.05 -0.04 -0.01 0.01 0.05 0.08 3 6 -0.00 -0.01 -0.06 0.00 -0.02 0.06 -0.01 0.04 -0.05 4 6 0.05 0.03 -0.01 0.02 0.01 0.10 0.06 -0.02 -0.01 5 6 0.11 0.10 -0.01 0.06 0.14 0.13 0.17 0.07 -0.02 6 1 0.10 0.10 0.02 0.11 0.16 0.20 0.19 0.08 0.01 7 1 0.12 0.12 -0.07 0.03 0.21 0.06 0.18 0.12 -0.11 8 1 0.14 0.13 0.03 0.08 0.16 0.15 0.22 0.10 0.05 9 1 0.04 0.01 0.06 0.07 -0.07 0.16 0.09 -0.07 0.06 10 6 0.00 0.01 -0.07 0.02 0.03 0.04 0.00 0.02 -0.11 11 6 0.01 0.01 -0.08 0.02 0.04 0.03 0.01 0.01 -0.12 12 6 -0.01 0.01 0.01 0.03 0.04 -0.02 -0.01 0.01 -0.01 13 6 -0.04 0.01 0.10 0.04 0.03 -0.07 -0.05 0.01 0.12 14 6 -0.04 0.01 0.09 0.04 0.03 -0.06 -0.05 0.02 0.08 15 6 -0.02 0.01 -0.00 0.03 0.04 0.01 -0.02 0.02 -0.05 16 1 -0.02 0.02 0.00 0.03 0.03 0.03 -0.03 0.02 -0.06 17 1 -0.06 0.01 0.16 0.05 0.03 -0.09 -0.07 0.02 0.17 18 1 -0.05 0.01 0.18 0.05 0.03 -0.12 -0.07 0.01 0.24 19 35 0.02 -0.01 0.00 0.08 0.01 0.03 0.00 0.01 0.00 20 1 0.02 0.01 -0.13 0.01 0.04 0.05 0.03 0.01 -0.17 21 6 -0.03 -0.07 -0.02 -0.00 -0.12 0.12 -0.10 0.15 -0.09 22 1 -0.06 -0.10 -0.06 -0.02 -0.16 0.07 -0.21 0.27 -0.10 23 1 -0.01 -0.06 0.01 0.02 -0.11 0.19 -0.04 0.16 -0.23 24 1 -0.04 -0.10 0.01 -0.01 -0.15 0.14 -0.13 0.12 0.01 25 6 -0.02 0.00 -0.03 -0.06 -0.00 -0.05 -0.02 -0.05 0.05 26 6 -0.05 0.04 0.00 -0.00 -0.07 -0.09 -0.00 -0.05 0.00 27 6 -0.08 0.00 0.02 0.07 -0.09 -0.11 0.02 -0.00 -0.02 28 6 -0.07 -0.08 0.01 0.08 -0.03 -0.08 0.03 0.04 0.00 29 6 -0.04 -0.11 -0.03 0.03 0.05 -0.04 0.03 0.04 0.05 30 6 -0.02 -0.06 -0.05 -0.04 0.06 -0.03 0.00 -0.01 0.07 31 1 -0.01 -0.08 -0.07 -0.08 0.11 -0.00 -0.00 -0.02 0.10 32 1 -0.04 -0.17 -0.04 0.04 0.10 -0.02 0.04 0.07 0.07 33 1 -0.09 -0.11 0.02 0.14 -0.05 -0.09 0.05 0.08 -0.01 34 1 -0.10 0.03 0.05 0.11 -0.15 -0.14 0.03 -0.01 -0.05 35 1 -0.06 0.10 0.02 -0.02 -0.12 -0.12 -0.02 -0.09 -0.02 36 6 -0.01 0.01 -0.03 -0.07 -0.04 -0.02 -0.03 -0.05 0.04 37 6 -0.06 0.02 -0.05 -0.09 -0.02 -0.02 0.02 -0.09 0.04 38 6 -0.06 0.04 0.00 -0.04 0.01 0.04 0.08 -0.09 0.00 39 6 0.00 0.05 0.07 0.03 0.03 0.10 0.07 -0.06 -0.04 40 6 0.06 0.03 0.08 0.03 0.00 0.09 0.01 -0.02 -0.05 41 6 0.05 0.01 0.03 -0.02 -0.04 0.02 -0.03 -0.02 -0.01 42 1 0.09 -0.00 0.04 -0.02 -0.05 0.02 -0.07 0.01 -0.01 43 1 0.11 0.03 0.13 0.08 0.01 0.13 0.01 0.01 -0.09 44 1 0.02 0.06 0.11 0.08 0.06 0.15 0.12 -0.05 -0.07 45 1 -0.11 0.05 -0.01 -0.05 0.03 0.04 0.12 -0.12 0.01 46 1 -0.11 0.02 -0.09 -0.13 -0.03 -0.06 0.02 -0.12 0.07 47 6 0.04 -0.02 -0.03 -0.05 -0.06 -0.06 -0.01 -0.06 0.01 48 6 0.06 -0.12 -0.10 -0.06 -0.01 -0.04 0.02 -0.02 -0.00 49 6 0.05 -0.10 -0.03 -0.09 0.05 -0.02 -0.00 0.04 -0.02 50 6 -0.00 0.04 0.11 -0.11 0.06 -0.03 -0.06 0.06 -0.03 51 6 -0.02 0.13 0.17 -0.10 -0.01 -0.06 -0.08 0.01 -0.04 52 6 0.01 0.08 0.09 -0.08 -0.06 -0.08 -0.06 -0.05 -0.01 53 1 0.00 0.14 0.12 -0.08 -0.09 -0.09 -0.08 -0.09 -0.01 54 1 -0.05 0.23 0.27 -0.12 -0.00 -0.07 -0.13 0.01 -0.05 55 1 -0.03 0.07 0.18 -0.13 0.11 -0.01 -0.08 0.11 -0.04 56 1 0.06 -0.18 -0.08 -0.09 0.10 0.01 0.02 0.08 -0.02 57 1 0.10 -0.20 -0.19 -0.04 -0.01 -0.03 0.06 -0.03 0.01 13 14 15 A A A Frequencies -- 136.1782 174.0222 192.3300 Red. masses -- 6.5354 4.8675 4.6479 Frc consts -- 0.0714 0.0868 0.1013 IR Inten -- 0.1208 0.2853 0.8239 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 0.02 0.00 -0.01 2 8 -0.17 -0.10 -0.16 -0.03 -0.02 -0.03 0.03 0.00 -0.05 3 6 -0.07 -0.04 -0.07 -0.01 -0.00 -0.01 0.03 0.01 -0.04 4 6 -0.04 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.04 -0.04 5 6 -0.05 -0.16 -0.07 0.08 -0.02 -0.04 0.01 0.13 -0.02 6 1 -0.13 -0.19 -0.15 0.20 0.05 -0.11 -0.00 0.12 0.05 7 1 0.02 -0.24 -0.03 0.01 0.04 -0.01 0.03 0.16 -0.09 8 1 -0.04 -0.15 -0.06 0.11 -0.16 -0.03 0.02 0.20 0.01 9 1 -0.10 0.04 -0.04 0.01 -0.01 0.02 -0.00 0.02 -0.01 10 6 -0.06 0.09 -0.08 -0.03 0.02 0.03 0.03 -0.02 -0.01 11 6 -0.06 0.11 -0.11 -0.08 0.04 0.32 0.03 -0.02 0.02 12 6 -0.06 0.10 -0.06 -0.08 0.03 0.30 0.03 -0.02 0.02 13 6 -0.08 0.10 -0.02 -0.06 0.02 0.20 0.03 -0.02 0.02 14 6 -0.07 0.10 -0.01 -0.01 0.01 -0.08 0.03 -0.02 -0.00 15 6 -0.06 0.10 -0.04 0.02 0.00 -0.22 0.03 -0.02 -0.02 16 1 -0.06 0.10 -0.02 0.08 -0.01 -0.51 0.04 -0.02 -0.04 17 1 -0.08 0.10 0.03 0.02 -0.00 -0.23 0.03 -0.02 -0.01 18 1 -0.09 0.10 0.02 -0.06 0.02 0.22 0.03 -0.02 0.03 19 35 0.13 0.01 0.03 0.02 -0.01 -0.06 -0.01 0.00 -0.01 20 1 -0.06 0.10 -0.14 -0.10 0.05 0.43 0.03 -0.02 0.02 21 6 -0.05 -0.20 0.01 -0.01 -0.02 -0.01 0.08 -0.00 -0.04 22 1 -0.06 -0.30 -0.05 0.01 -0.05 -0.01 0.11 -0.01 -0.02 23 1 -0.04 -0.19 0.14 -0.04 -0.03 0.01 0.08 -0.00 -0.03 24 1 -0.05 -0.25 0.01 -0.00 -0.00 -0.01 0.09 -0.00 -0.09 25 6 0.04 -0.02 0.05 0.00 -0.00 -0.00 0.12 0.07 -0.03 26 6 0.03 -0.00 0.07 0.01 -0.01 -0.00 0.10 0.09 0.06 27 6 -0.01 0.03 0.07 0.01 -0.01 -0.00 0.01 0.03 0.11 28 6 -0.03 0.05 0.05 0.01 0.00 -0.00 -0.04 -0.03 0.05 29 6 -0.01 0.01 0.04 -0.00 0.02 -0.00 -0.02 -0.03 -0.05 30 6 0.03 -0.02 0.05 -0.00 0.01 -0.00 0.07 0.03 -0.09 31 1 0.04 -0.03 0.04 -0.01 0.02 0.00 0.08 0.04 -0.16 32 1 -0.02 0.02 0.03 -0.01 0.03 -0.00 -0.07 -0.09 -0.10 33 1 -0.06 0.08 0.05 0.01 0.01 -0.00 -0.10 -0.08 0.08 34 1 -0.02 0.05 0.07 0.02 -0.02 -0.00 -0.01 0.04 0.19 35 1 0.04 0.00 0.08 0.01 -0.01 -0.00 0.15 0.13 0.11 36 6 0.03 0.00 0.04 -0.00 0.00 0.00 -0.04 -0.07 -0.07 37 6 0.06 -0.02 0.04 0.00 0.00 0.00 -0.05 -0.05 -0.07 38 6 0.05 -0.05 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 39 6 0.00 -0.04 -0.07 -0.00 0.00 -0.01 0.05 -0.01 0.06 40 6 -0.01 -0.01 -0.06 -0.00 0.00 -0.01 0.01 -0.06 0.03 41 6 0.01 0.02 0.00 0.00 0.01 -0.00 -0.04 -0.10 -0.04 42 1 -0.01 0.05 0.00 0.00 0.01 0.00 -0.06 -0.14 -0.07 43 1 -0.04 0.00 -0.11 -0.00 0.01 -0.01 0.03 -0.07 0.06 44 1 -0.02 -0.07 -0.12 -0.00 0.00 -0.01 0.10 0.03 0.12 45 1 0.07 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 0.03 0.02 46 1 0.07 -0.03 0.07 0.00 0.00 0.00 -0.07 -0.04 -0.10 47 6 -0.03 0.03 0.09 0.01 -0.01 -0.01 -0.09 0.05 0.19 48 6 -0.01 0.04 0.07 0.01 -0.00 -0.01 -0.04 0.05 0.15 49 6 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.02 50 6 0.01 -0.04 -0.06 0.00 0.01 0.00 -0.04 -0.06 -0.13 51 6 -0.03 -0.03 -0.02 0.00 0.00 -0.00 -0.14 -0.02 -0.03 52 6 -0.05 0.01 0.06 0.01 -0.01 -0.01 -0.17 0.03 0.13 53 1 -0.08 0.01 0.08 0.01 -0.01 -0.01 -0.25 0.01 0.19 54 1 -0.03 -0.05 -0.06 0.00 0.00 -0.00 -0.17 -0.05 -0.09 55 1 0.04 -0.07 -0.13 -0.00 0.02 0.01 0.01 -0.12 -0.27 56 1 0.05 0.01 -0.02 0.00 0.01 0.00 0.08 0.02 -0.08 57 1 0.00 0.05 0.10 0.01 -0.00 -0.01 -0.01 0.07 0.19 16 17 18 A A A Frequencies -- 209.6835 211.9463 220.1504 Red. masses -- 3.5549 4.1640 4.8329 Frc consts -- 0.0921 0.1102 0.1380 IR Inten -- 0.3810 0.3391 0.2667 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.01 2 8 -0.03 -0.02 -0.06 -0.08 -0.00 -0.07 -0.02 -0.03 -0.06 3 6 -0.00 0.01 -0.03 -0.00 0.03 -0.01 0.05 -0.02 -0.04 4 6 -0.01 0.01 -0.04 0.04 0.01 -0.00 0.05 -0.01 -0.03 5 6 0.05 0.19 -0.01 0.09 -0.02 -0.03 0.15 -0.08 -0.09 6 1 0.01 0.16 0.12 -0.03 -0.09 -0.04 0.13 -0.08 -0.19 7 1 0.10 0.23 -0.17 0.21 -0.10 -0.11 0.20 -0.11 -0.12 8 1 0.09 0.35 0.07 0.14 0.10 0.04 0.21 -0.12 -0.03 9 1 0.02 -0.04 0.02 0.02 0.02 0.00 0.03 0.00 -0.02 10 6 -0.03 0.04 0.05 -0.05 0.07 0.07 0.08 -0.05 -0.04 11 6 -0.03 0.03 0.07 -0.05 0.06 0.07 0.09 -0.07 -0.06 12 6 -0.02 0.00 0.00 -0.04 0.00 -0.02 0.09 -0.06 -0.00 13 6 -0.02 -0.01 -0.07 -0.04 -0.02 -0.11 0.10 -0.04 0.06 14 6 -0.04 0.00 -0.02 -0.08 0.00 -0.02 0.10 -0.04 0.03 15 6 -0.05 0.03 0.06 -0.10 0.05 0.10 0.10 -0.05 -0.03 16 1 -0.07 0.04 0.08 -0.14 0.08 0.15 0.13 -0.06 -0.04 17 1 -0.04 -0.01 -0.05 -0.10 -0.01 -0.04 0.09 -0.04 0.06 18 1 -0.00 -0.02 -0.16 -0.02 -0.04 -0.22 0.08 -0.02 0.13 19 35 -0.01 -0.02 -0.00 -0.03 -0.04 0.00 -0.02 -0.00 -0.00 20 1 -0.03 0.04 0.08 -0.03 0.07 0.09 0.10 -0.06 -0.08 21 6 0.18 0.02 -0.07 0.19 0.01 -0.03 0.14 -0.11 -0.01 22 1 0.20 0.11 0.00 0.22 0.09 0.03 0.21 -0.18 -0.00 23 1 0.29 0.05 -0.08 0.31 0.05 -0.02 0.14 -0.10 0.10 24 1 0.20 -0.09 -0.17 0.21 -0.10 -0.14 0.16 -0.13 -0.11 25 6 -0.04 -0.08 0.02 0.05 0.05 0.02 -0.10 0.01 0.08 26 6 -0.04 -0.08 -0.03 0.05 0.05 0.06 -0.08 0.01 0.04 27 6 -0.01 -0.02 -0.06 0.03 0.02 0.08 -0.00 0.00 0.02 28 6 -0.00 0.03 -0.04 0.01 0.01 0.07 0.06 0.02 0.07 29 6 0.00 0.00 0.02 0.01 0.02 0.03 0.03 0.05 0.12 30 6 -0.02 -0.06 0.04 0.04 0.04 0.01 -0.06 0.05 0.13 31 1 -0.02 -0.07 0.08 0.04 0.04 -0.01 -0.08 0.07 0.19 32 1 0.02 0.04 0.04 -0.01 0.01 0.01 0.06 0.07 0.15 33 1 0.00 0.09 -0.06 -0.00 -0.02 0.08 0.12 0.00 0.06 34 1 -0.01 -0.01 -0.10 0.03 0.01 0.10 0.02 -0.01 -0.04 35 1 -0.05 -0.11 -0.05 0.07 0.06 0.08 -0.12 -0.00 0.00 36 6 0.10 0.02 0.08 -0.09 -0.02 -0.02 -0.03 0.08 0.01 37 6 0.11 0.01 0.08 -0.09 -0.03 -0.03 -0.03 0.09 0.00 38 6 0.03 -0.04 0.01 0.00 -0.00 -0.01 -0.03 0.09 -0.02 39 6 -0.06 -0.08 -0.04 0.06 0.05 0.01 -0.04 0.10 -0.05 40 6 0.01 -0.02 0.00 -0.01 0.03 -0.03 -0.03 0.11 -0.04 41 6 0.10 0.03 0.07 -0.10 -0.00 -0.04 -0.02 0.12 -0.02 42 1 0.13 0.05 0.09 -0.14 0.00 -0.06 -0.03 0.15 -0.01 43 1 -0.02 -0.03 -0.02 0.00 0.06 -0.03 -0.03 0.12 -0.05 44 1 -0.16 -0.13 -0.11 0.16 0.08 0.04 -0.05 0.09 -0.07 45 1 0.01 -0.06 -0.00 0.04 -0.01 0.00 -0.02 0.07 -0.03 46 1 0.15 0.02 0.11 -0.12 -0.06 -0.03 -0.02 0.09 0.01 47 6 -0.04 0.06 0.01 0.07 -0.11 -0.03 -0.06 -0.01 -0.00 48 6 -0.05 0.04 0.01 0.10 -0.07 -0.03 -0.08 -0.01 -0.00 49 6 -0.02 -0.03 -0.01 0.05 0.04 0.01 -0.07 -0.03 -0.01 50 6 0.01 -0.06 -0.02 -0.01 0.10 0.04 -0.07 -0.05 -0.03 51 6 0.00 0.01 0.02 0.00 -0.02 -0.03 -0.07 -0.02 -0.01 52 6 -0.02 0.07 0.03 0.05 -0.12 -0.06 -0.08 0.00 0.00 53 1 -0.01 0.10 0.04 0.05 -0.17 -0.08 -0.09 0.01 0.02 54 1 0.03 0.01 0.03 -0.03 -0.01 -0.03 -0.07 -0.02 -0.01 55 1 0.05 -0.12 -0.05 -0.07 0.21 0.11 -0.06 -0.07 -0.04 56 1 -0.03 -0.07 -0.02 0.05 0.10 0.03 -0.07 -0.03 -0.02 57 1 -0.08 0.05 0.01 0.14 -0.10 -0.04 -0.09 -0.01 -0.00 19 20 21 A A A Frequencies -- 225.2379 238.1534 241.2411 Red. masses -- 4.6445 4.5109 1.0774 Frc consts -- 0.1388 0.1507 0.0369 IR Inten -- 0.1771 0.2576 0.1082 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.02 0.03 0.02 0.01 -0.02 0.00 -0.00 0.00 2 8 -0.04 -0.01 0.06 0.03 0.03 -0.00 0.01 0.01 0.01 3 6 -0.01 -0.02 0.05 0.00 0.01 0.00 -0.00 -0.00 0.00 4 6 0.03 -0.07 0.06 -0.02 0.03 -0.01 -0.01 0.01 0.00 5 6 0.13 -0.07 0.03 -0.06 0.08 0.02 -0.01 -0.01 -0.00 6 1 0.24 -0.00 -0.03 -0.09 0.06 0.08 -0.50 -0.28 0.08 7 1 0.07 -0.01 0.04 -0.05 0.08 -0.00 0.41 -0.28 -0.27 8 1 0.17 -0.20 0.05 -0.08 0.15 0.01 0.06 0.53 0.17 9 1 0.06 -0.10 0.08 0.00 0.01 -0.01 -0.02 0.02 0.00 10 6 -0.01 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.01 0.00 11 6 -0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 12 6 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 13 6 0.01 -0.00 -0.03 0.01 -0.01 0.01 0.01 -0.00 0.01 14 6 0.01 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 15 6 -0.00 0.00 0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.01 16 1 -0.01 0.00 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.01 17 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 18 1 0.02 0.00 -0.07 0.01 -0.01 0.01 0.01 -0.00 0.01 19 35 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 20 1 -0.00 -0.00 0.02 0.01 -0.01 0.01 -0.00 -0.01 0.03 21 6 -0.02 0.02 0.04 -0.05 -0.01 0.03 -0.03 0.00 0.01 22 1 -0.16 0.15 0.02 0.06 -0.15 0.02 0.01 -0.05 0.00 23 1 0.14 0.07 -0.05 -0.22 -0.06 0.10 -0.10 -0.02 0.02 24 1 -0.04 -0.12 0.13 -0.03 0.14 -0.01 -0.03 0.06 -0.00 25 6 0.09 -0.10 -0.07 0.17 -0.05 0.02 -0.01 -0.01 -0.00 26 6 0.08 -0.10 -0.07 0.18 -0.06 0.11 -0.01 -0.01 -0.01 27 6 -0.01 -0.03 -0.08 0.04 0.03 0.12 -0.01 -0.00 -0.02 28 6 -0.09 0.02 -0.13 -0.06 0.11 0.06 -0.00 0.00 -0.01 29 6 -0.03 -0.07 -0.13 0.03 -0.01 0.00 0.00 -0.01 -0.00 30 6 0.06 -0.14 -0.12 0.16 -0.10 0.00 -0.01 -0.01 -0.00 31 1 0.09 -0.18 -0.16 0.20 -0.16 -0.03 -0.01 -0.01 0.00 32 1 -0.06 -0.07 -0.15 -0.03 -0.02 -0.05 0.01 -0.01 0.00 33 1 -0.18 0.12 -0.14 -0.20 0.24 0.05 -0.00 0.01 -0.02 34 1 -0.04 0.01 -0.04 0.02 0.06 0.17 -0.01 0.01 -0.02 35 1 0.11 -0.13 -0.05 0.26 -0.09 0.17 -0.01 -0.02 -0.02 36 6 -0.05 0.09 0.03 0.01 0.04 0.03 -0.00 0.00 -0.00 37 6 -0.03 0.09 0.04 0.03 0.04 0.03 -0.01 0.01 -0.00 38 6 -0.02 0.08 -0.02 0.01 0.02 -0.01 -0.00 0.01 -0.00 39 6 -0.05 0.10 -0.08 -0.03 0.02 -0.04 -0.00 0.01 -0.00 40 6 -0.04 0.14 -0.06 -0.00 0.04 -0.02 -0.00 0.01 -0.00 41 6 -0.04 0.15 -0.00 0.02 0.06 0.02 -0.00 0.00 -0.00 42 1 -0.05 0.20 0.01 0.03 0.08 0.03 -0.01 0.00 -0.01 43 1 -0.05 0.16 -0.08 -0.01 0.05 -0.04 -0.00 0.01 -0.00 44 1 -0.06 0.08 -0.12 -0.06 -0.01 -0.08 0.00 0.01 0.00 45 1 0.01 0.04 -0.02 0.02 -0.00 -0.01 -0.00 0.01 -0.00 46 1 -0.01 0.08 0.06 0.05 0.04 0.05 -0.01 0.01 -0.01 47 6 -0.00 -0.02 0.12 -0.05 -0.05 -0.13 0.00 -0.01 0.01 48 6 0.05 0.01 0.09 -0.10 -0.10 -0.12 0.01 -0.00 0.01 49 6 0.07 0.02 0.00 -0.14 -0.09 -0.03 0.01 0.00 0.00 50 6 0.02 0.01 -0.04 -0.14 -0.03 0.06 0.00 0.00 -0.00 51 6 -0.05 -0.00 0.01 -0.07 -0.03 -0.00 -0.00 -0.00 -0.00 52 6 -0.05 -0.02 0.09 -0.04 -0.05 -0.11 -0.00 -0.01 0.01 53 1 -0.08 -0.05 0.10 -0.01 -0.05 -0.14 -0.01 -0.01 0.01 54 1 -0.09 -0.01 -0.02 -0.03 0.00 0.05 -0.01 -0.00 -0.00 55 1 0.03 0.00 -0.11 -0.17 0.02 0.16 0.00 0.01 -0.01 56 1 0.12 0.03 -0.03 -0.17 -0.11 -0.01 0.01 0.01 0.00 57 1 0.10 0.01 0.12 -0.14 -0.12 -0.16 0.02 -0.00 0.01 22 23 24 A A A Frequencies -- 250.0183 259.8644 263.8629 Red. masses -- 1.3982 2.8821 3.8309 Frc consts -- 0.0515 0.1147 0.1571 IR Inten -- 0.0623 0.6200 0.1807 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.02 -0.00 0.02 2 8 -0.02 -0.04 0.01 0.01 0.01 0.06 0.01 0.01 0.01 3 6 -0.01 -0.04 0.01 -0.01 0.01 0.03 0.00 0.02 0.00 4 6 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 0.00 0.01 5 6 0.02 -0.04 0.02 0.22 -0.11 -0.07 0.03 -0.06 -0.02 6 1 -0.06 -0.08 0.04 0.21 -0.10 -0.23 0.01 -0.07 -0.06 7 1 0.09 -0.08 -0.02 0.29 -0.14 -0.15 0.06 -0.09 -0.00 8 1 0.03 0.05 0.06 0.34 -0.18 0.06 0.04 -0.07 -0.01 9 1 -0.00 -0.04 0.04 0.02 -0.04 0.05 -0.00 0.03 -0.00 10 6 -0.00 -0.02 0.01 -0.03 0.01 0.05 -0.01 0.02 0.00 11 6 -0.02 -0.01 0.01 -0.03 0.02 0.03 -0.00 0.01 -0.00 12 6 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.01 13 6 -0.00 0.02 -0.01 -0.02 0.01 -0.06 -0.01 -0.00 -0.01 14 6 0.01 0.01 0.00 -0.03 0.01 0.02 -0.02 0.00 0.00 15 6 0.01 -0.01 0.01 -0.04 0.02 0.09 -0.02 0.01 0.01 16 1 0.02 -0.02 0.02 -0.05 0.02 0.13 -0.03 0.02 0.01 17 1 0.03 0.02 -0.00 -0.02 0.02 0.03 -0.03 -0.00 0.01 18 1 0.00 0.03 -0.02 -0.00 0.01 -0.13 -0.01 -0.01 -0.01 19 35 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.03 -0.01 0.02 -0.04 0.02 0.04 0.00 0.02 -0.00 21 6 -0.01 0.04 -0.03 -0.04 0.02 0.04 -0.00 0.03 -0.00 22 1 -0.41 0.43 -0.07 0.16 -0.16 0.06 0.18 -0.11 0.04 23 1 0.47 0.17 -0.28 -0.32 -0.06 0.12 -0.23 -0.03 0.06 24 1 -0.08 -0.39 0.21 -0.01 0.28 -0.07 0.03 0.26 -0.11 25 6 0.02 0.03 -0.00 0.02 0.01 -0.01 0.01 0.11 -0.06 26 6 0.01 0.04 0.02 0.02 0.01 0.00 -0.02 0.16 -0.05 27 6 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.02 -0.01 28 6 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.03 -0.12 -0.02 29 6 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.03 0.01 -0.09 30 6 0.01 0.03 -0.01 0.02 -0.00 -0.02 -0.04 0.13 -0.12 31 1 0.00 0.04 -0.02 0.02 0.00 -0.03 -0.06 0.18 -0.18 32 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.10 33 1 0.01 -0.04 0.03 -0.03 0.01 0.00 0.09 -0.29 0.03 34 1 0.01 0.01 0.04 0.00 0.00 0.02 0.01 0.00 0.04 35 1 0.02 0.06 0.03 0.03 0.01 0.01 -0.04 0.25 -0.05 36 6 0.03 0.00 -0.03 0.02 -0.03 -0.04 0.07 0.03 0.08 37 6 0.02 0.03 -0.02 0.01 -0.02 -0.04 0.12 0.03 0.10 38 6 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.03 -0.02 0.03 39 6 -0.02 0.00 0.01 0.02 -0.03 0.04 -0.09 -0.07 -0.05 40 6 0.01 -0.01 0.01 0.01 -0.06 0.02 0.03 0.01 0.02 41 6 0.04 -0.01 -0.01 0.01 -0.07 -0.02 0.12 0.06 0.10 42 1 0.06 -0.02 -0.01 0.02 -0.10 -0.03 0.18 0.11 0.14 43 1 0.01 -0.03 0.03 0.02 -0.07 0.04 0.02 0.01 0.01 44 1 -0.05 -0.01 0.01 0.03 -0.01 0.08 -0.22 -0.14 -0.14 45 1 -0.03 0.04 -0.01 -0.02 0.02 0.00 0.01 -0.04 0.02 46 1 0.03 0.05 -0.03 0.00 -0.01 -0.06 0.17 0.05 0.14 47 6 -0.02 0.01 -0.03 -0.04 0.08 -0.06 -0.01 -0.10 0.02 48 6 -0.04 -0.00 -0.02 -0.10 0.06 -0.04 0.01 -0.10 0.01 49 6 -0.04 -0.02 -0.01 -0.07 -0.02 -0.02 -0.02 -0.04 0.00 50 6 -0.02 -0.02 0.00 -0.00 -0.05 -0.01 -0.09 0.01 0.01 51 6 -0.01 -0.00 -0.00 0.02 0.04 0.01 -0.09 -0.05 -0.01 52 6 -0.01 0.01 -0.02 -0.01 0.10 -0.02 -0.06 -0.11 -0.00 53 1 0.00 0.02 -0.02 0.03 0.15 -0.03 -0.09 -0.15 0.00 54 1 0.01 0.00 0.01 0.07 0.04 0.03 -0.13 -0.04 -0.01 55 1 -0.02 -0.03 0.02 0.03 -0.13 -0.02 -0.12 0.08 0.03 56 1 -0.05 -0.03 -0.00 -0.10 -0.07 -0.02 0.01 -0.00 -0.00 57 1 -0.06 -0.00 -0.03 -0.16 0.08 -0.05 0.05 -0.11 0.01 25 26 27 A A A Frequencies -- 277.5751 298.2858 301.2043 Red. masses -- 4.0361 3.5350 5.3929 Frc consts -- 0.1832 0.1853 0.2883 IR Inten -- 0.0695 0.1389 0.9656 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.04 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 2 8 -0.03 0.02 -0.03 0.00 -0.06 0.07 -0.03 -0.07 -0.06 3 6 0.01 0.02 0.00 -0.02 -0.10 0.01 -0.06 -0.11 -0.08 4 6 -0.00 0.03 -0.00 -0.03 -0.10 0.00 -0.07 -0.07 -0.08 5 6 0.00 -0.02 -0.02 -0.02 0.05 0.05 0.03 0.08 -0.08 6 1 -0.08 -0.06 -0.05 -0.01 0.04 0.18 0.18 0.16 -0.02 7 1 0.08 -0.08 -0.05 -0.02 0.11 -0.05 -0.07 0.23 -0.16 8 1 0.02 0.04 0.01 -0.01 0.15 0.08 0.07 0.02 -0.04 9 1 0.00 0.03 -0.02 -0.02 -0.14 0.04 -0.08 -0.09 -0.01 10 6 0.03 0.01 -0.02 -0.01 -0.08 -0.01 -0.04 -0.16 0.05 11 6 0.06 -0.01 -0.02 -0.11 -0.01 -0.07 -0.03 -0.14 0.14 12 6 0.06 -0.03 0.01 -0.12 0.09 -0.04 0.01 -0.05 0.03 13 6 0.04 -0.04 0.04 -0.03 0.17 0.02 0.02 -0.08 -0.10 14 6 0.02 -0.02 -0.00 0.12 0.11 0.00 -0.01 -0.09 0.05 15 6 0.03 -0.00 -0.04 0.11 -0.02 -0.02 -0.03 -0.15 0.15 16 1 0.02 0.00 -0.05 0.20 -0.07 -0.02 -0.01 -0.17 0.21 17 1 -0.00 -0.04 -0.00 0.21 0.16 0.01 0.03 -0.07 0.06 18 1 0.04 -0.05 0.08 -0.04 0.31 0.06 0.06 -0.12 -0.26 19 35 -0.01 0.00 -0.00 0.01 -0.06 0.01 0.06 0.10 0.00 20 1 0.09 -0.00 -0.03 -0.20 -0.06 -0.10 -0.08 -0.16 0.18 21 6 0.04 -0.06 0.04 0.07 0.05 -0.09 -0.14 0.01 -0.15 22 1 -0.13 0.04 -0.02 0.34 -0.00 0.07 -0.07 0.01 -0.11 23 1 0.28 0.02 0.04 -0.17 -0.03 -0.12 -0.29 -0.04 -0.25 24 1 0.01 -0.31 0.12 0.12 0.31 -0.31 -0.13 0.20 -0.15 25 6 0.05 0.04 -0.04 0.03 0.02 -0.01 0.01 0.01 0.00 26 6 0.03 0.06 -0.03 0.01 0.04 0.01 -0.01 0.05 0.01 27 6 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.03 28 6 -0.01 -0.05 -0.03 0.01 -0.03 0.02 0.02 -0.03 0.04 29 6 -0.02 -0.02 -0.07 -0.00 0.00 -0.01 -0.00 0.02 0.01 30 6 0.01 0.03 -0.09 0.01 0.03 -0.02 -0.01 0.04 0.01 31 1 0.02 0.04 -0.14 0.00 0.04 -0.04 -0.01 0.06 0.01 32 1 -0.04 -0.04 -0.10 -0.01 -0.01 -0.02 -0.01 0.03 0.01 33 1 -0.02 -0.10 -0.01 0.02 -0.07 0.03 0.05 -0.07 0.05 34 1 -0.01 0.02 0.04 -0.00 0.02 0.04 0.00 0.01 0.03 35 1 0.04 0.09 -0.02 0.01 0.06 0.01 -0.02 0.08 0.02 36 6 -0.11 -0.01 0.17 -0.04 0.01 0.03 -0.04 0.01 0.05 37 6 -0.07 -0.14 0.16 -0.04 0.00 0.03 -0.04 -0.01 0.04 38 6 0.04 -0.16 0.07 -0.01 0.00 0.01 -0.01 -0.01 0.01 39 6 0.08 -0.06 -0.01 0.01 0.04 -0.01 0.01 0.03 -0.02 40 6 -0.04 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.05 -0.02 41 6 -0.13 0.05 0.11 -0.05 0.04 0.00 -0.05 0.05 0.02 42 1 -0.19 0.13 0.11 -0.07 0.06 0.00 -0.08 0.08 0.02 43 1 -0.04 0.13 -0.10 -0.02 0.06 -0.03 -0.02 0.07 -0.04 44 1 0.18 -0.06 -0.08 0.04 0.04 -0.02 0.04 0.03 -0.04 45 1 0.10 -0.25 0.06 0.00 -0.02 0.00 0.02 -0.05 0.01 46 1 -0.10 -0.23 0.23 -0.05 -0.02 0.03 -0.05 -0.03 0.06 47 6 -0.01 0.08 -0.07 0.00 0.03 -0.03 0.01 -0.01 -0.00 48 6 -0.06 0.06 -0.05 -0.01 0.03 -0.02 0.03 0.00 -0.00 49 6 -0.04 -0.01 -0.02 -0.00 0.00 -0.00 0.02 0.01 0.00 50 6 0.03 -0.02 0.01 0.03 -0.00 0.01 0.03 0.02 0.01 51 6 0.06 0.04 0.01 0.03 0.02 0.01 0.03 0.00 0.00 52 6 0.04 0.09 -0.04 0.03 0.03 -0.01 0.03 -0.01 -0.00 53 1 0.08 0.13 -0.05 0.05 0.05 -0.02 0.03 -0.01 -0.01 54 1 0.10 0.05 0.04 0.05 0.02 0.02 0.02 -0.00 -0.00 55 1 0.05 -0.07 0.03 0.03 -0.02 0.01 0.02 0.03 0.02 56 1 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.02 0.02 0.01 57 1 -0.11 0.07 -0.06 -0.03 0.03 -0.02 0.04 0.00 -0.00 28 29 30 A A A Frequencies -- 316.6438 359.2566 393.4431 Red. masses -- 3.9962 4.1694 4.6023 Frc consts -- 0.2361 0.3171 0.4198 IR Inten -- 1.2953 1.1530 10.7803 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 0.02 0.03 0.02 0.01 -0.09 0.15 0.02 2 8 -0.06 -0.07 0.06 0.21 0.10 0.17 -0.13 -0.00 -0.07 3 6 -0.01 -0.04 0.06 -0.00 -0.00 0.02 -0.10 0.01 0.06 4 6 0.01 -0.10 0.09 -0.07 0.02 -0.08 -0.13 0.14 0.07 5 6 -0.00 -0.04 0.14 0.02 0.05 -0.14 0.04 0.00 -0.05 6 1 -0.03 -0.07 0.23 0.07 0.09 -0.20 0.05 0.03 -0.27 7 1 0.01 -0.03 0.11 0.04 0.09 -0.22 0.10 -0.04 -0.08 8 1 -0.02 0.03 0.14 0.11 0.01 -0.05 0.17 -0.12 0.07 9 1 0.04 -0.12 0.10 -0.07 0.02 -0.08 -0.20 0.19 0.09 10 6 -0.02 -0.00 -0.03 -0.04 -0.09 0.01 -0.03 -0.10 0.06 11 6 0.04 -0.03 -0.11 -0.11 -0.04 -0.06 -0.01 -0.10 -0.07 12 6 0.02 -0.05 -0.02 -0.12 0.03 -0.04 -0.01 -0.02 -0.03 13 6 -0.09 -0.12 0.09 -0.14 0.02 -0.00 0.03 0.03 0.06 14 6 -0.13 -0.11 -0.06 -0.07 -0.02 -0.03 0.09 -0.00 -0.03 15 6 -0.11 -0.05 -0.13 -0.06 -0.10 -0.04 0.07 -0.08 -0.01 16 1 -0.17 -0.02 -0.19 -0.03 -0.11 -0.05 0.16 -0.13 -0.02 17 1 -0.17 -0.13 -0.07 0.00 0.02 -0.02 0.15 0.02 -0.07 18 1 -0.12 -0.21 0.23 -0.15 0.04 0.04 0.02 0.08 0.14 19 35 0.02 0.07 0.00 0.03 0.03 0.00 0.01 0.01 0.00 20 1 0.06 -0.02 -0.15 -0.18 -0.10 -0.09 -0.04 -0.13 -0.14 21 6 0.17 0.05 -0.02 0.10 -0.14 0.09 0.05 0.08 0.01 22 1 0.42 0.05 0.15 -0.03 -0.13 0.00 0.15 0.17 0.14 23 1 0.05 0.01 -0.03 0.39 -0.04 0.25 0.10 0.09 -0.04 24 1 0.23 0.18 -0.28 0.09 -0.51 0.10 0.09 0.06 -0.13 25 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.07 -0.01 26 6 0.02 0.02 0.00 -0.01 0.00 -0.01 0.03 -0.04 -0.01 27 6 0.00 0.01 0.01 -0.00 0.00 -0.01 0.03 -0.05 -0.01 28 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.06 -0.05 29 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 30 6 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.06 -0.00 31 1 0.02 0.01 -0.04 -0.01 0.01 -0.00 0.06 -0.13 -0.01 32 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.07 -0.00 33 1 -0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.11 0.16 -0.07 34 1 -0.01 0.01 0.03 -0.00 0.01 -0.01 0.06 -0.11 0.01 35 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.05 -0.09 -0.01 36 6 0.01 -0.00 -0.03 0.00 0.01 0.01 0.01 0.00 -0.03 37 6 0.00 0.02 -0.03 -0.00 0.00 0.00 0.05 -0.02 -0.03 38 6 -0.01 0.03 -0.01 -0.01 0.00 -0.00 0.02 -0.03 -0.00 39 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.07 0.02 40 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.05 0.04 41 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.03 -0.04 0.01 42 1 0.01 -0.02 -0.03 -0.02 0.00 -0.00 0.06 -0.08 0.01 43 1 0.00 -0.02 0.02 -0.00 0.01 0.00 0.04 -0.05 0.04 44 1 -0.02 0.02 0.02 0.01 0.01 0.00 -0.03 -0.08 0.03 45 1 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 46 1 0.00 0.03 -0.04 0.00 -0.00 0.01 0.06 -0.02 -0.01 47 6 -0.01 0.03 -0.03 0.00 -0.01 0.02 -0.02 0.03 0.07 48 6 -0.02 0.03 -0.02 0.01 -0.03 0.00 0.06 -0.07 -0.03 49 6 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.03 0.00 0.00 50 6 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.07 0.06 51 6 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.03 -0.07 -0.05 52 6 0.02 0.04 -0.01 -0.01 -0.03 -0.00 0.01 -0.05 0.00 53 1 0.04 0.06 -0.02 -0.02 -0.05 -0.00 0.02 -0.07 -0.01 54 1 0.04 0.02 0.02 -0.02 -0.02 -0.02 0.05 -0.13 -0.12 55 1 0.03 -0.04 0.00 -0.03 0.04 0.02 -0.07 0.17 0.12 56 1 -0.03 -0.02 -0.00 0.02 -0.00 -0.00 0.05 0.01 -0.01 57 1 -0.04 0.04 -0.02 0.03 -0.04 -0.01 0.13 -0.14 -0.09 31 32 33 A A A Frequencies -- 406.0719 406.6296 409.7690 Red. masses -- 3.2570 3.8984 2.8755 Frc consts -- 0.3164 0.3798 0.2845 IR Inten -- 1.0674 1.9233 0.2829 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 -0.04 -0.00 0.11 0.06 -0.01 -0.03 -0.00 0.00 2 8 -0.04 -0.00 0.06 0.07 0.00 -0.11 -0.02 0.00 0.02 3 6 -0.03 0.00 0.01 0.05 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.06 -0.06 -0.05 0.11 0.10 0.09 -0.03 -0.01 -0.01 5 6 0.00 0.03 -0.06 0.01 -0.06 0.11 -0.00 0.01 -0.02 6 1 0.05 0.06 -0.02 -0.04 -0.08 0.03 0.01 0.02 -0.02 7 1 -0.01 0.10 -0.16 -0.00 -0.16 0.30 0.00 0.03 -0.06 8 1 0.05 0.06 0.00 -0.09 -0.13 -0.02 0.02 0.01 0.00 9 1 -0.01 -0.11 -0.06 0.01 0.18 0.11 -0.01 -0.02 -0.02 10 6 -0.00 0.04 0.01 0.01 -0.06 -0.01 -0.00 0.00 0.01 11 6 0.04 0.02 -0.00 -0.06 -0.03 0.01 0.01 -0.00 -0.01 12 6 0.04 -0.01 0.01 -0.07 0.02 0.00 0.01 -0.00 -0.00 13 6 0.04 -0.01 0.02 -0.07 0.02 -0.03 0.01 -0.00 0.01 14 6 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 15 6 0.01 0.04 -0.00 -0.02 -0.07 0.02 0.01 0.00 -0.00 16 1 0.01 0.04 -0.01 -0.01 -0.07 0.02 0.01 -0.00 -0.00 17 1 -0.02 -0.01 -0.02 0.04 0.02 0.01 0.01 -0.00 -0.02 18 1 0.04 -0.03 0.04 -0.06 0.04 -0.07 0.01 0.00 0.02 19 35 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 20 1 0.08 0.04 -0.01 -0.13 -0.06 -0.00 0.01 -0.00 -0.02 21 6 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.00 -0.00 0.01 22 1 -0.03 -0.06 -0.00 0.04 0.09 0.00 -0.00 -0.01 0.01 23 1 0.00 -0.02 0.07 -0.01 0.03 -0.13 0.01 0.00 0.03 24 1 -0.02 -0.06 0.03 0.02 0.11 -0.05 0.00 -0.02 0.01 25 6 0.03 -0.00 -0.01 -0.04 0.00 0.01 0.00 0.01 -0.00 26 6 0.10 -0.13 0.04 0.03 -0.14 0.01 0.02 -0.01 0.01 27 6 -0.09 0.17 -0.01 -0.06 0.09 -0.06 -0.01 0.02 0.00 28 6 0.01 -0.01 0.02 -0.00 0.01 -0.03 0.00 0.00 0.01 29 6 0.09 -0.14 0.03 0.06 -0.11 0.03 0.01 -0.02 0.01 30 6 -0.07 0.17 -0.05 -0.09 0.08 -0.01 -0.01 0.03 -0.01 31 1 -0.18 0.37 -0.09 -0.16 0.20 -0.02 -0.02 0.05 -0.02 32 1 0.17 -0.33 0.06 0.16 -0.23 0.08 0.02 -0.04 0.01 33 1 0.01 -0.04 0.03 0.00 0.04 -0.04 -0.00 -0.00 0.01 34 1 -0.20 0.36 -0.04 -0.12 0.20 -0.10 -0.02 0.04 0.00 35 1 0.22 -0.31 0.09 0.10 -0.29 0.02 0.03 -0.04 0.01 36 6 -0.02 -0.02 -0.03 0.02 0.03 0.05 0.01 -0.00 -0.01 37 6 0.05 0.02 0.01 -0.07 -0.04 -0.00 -0.14 -0.07 -0.10 38 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.14 0.08 0.08 39 6 -0.03 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.00 0.00 40 6 0.04 0.01 0.02 -0.06 -0.01 -0.03 -0.14 -0.08 -0.08 41 6 0.00 -0.01 -0.02 -0.00 0.03 0.04 0.16 0.06 0.08 42 1 0.00 -0.02 -0.02 0.02 0.05 0.05 0.36 0.16 0.19 43 1 0.09 0.03 0.06 -0.13 -0.03 -0.09 -0.31 -0.17 -0.17 44 1 -0.08 -0.03 -0.03 0.09 0.03 0.02 -0.01 -0.00 0.01 45 1 -0.03 0.01 -0.01 0.06 -0.02 0.03 0.32 0.18 0.18 46 1 0.10 0.06 0.03 -0.14 -0.09 -0.03 -0.32 -0.16 -0.21 47 6 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 48 6 0.03 -0.01 -0.04 -0.01 -0.06 -0.02 -0.02 0.05 0.05 49 6 0.01 0.03 0.01 -0.06 0.03 0.05 0.04 -0.05 -0.05 50 6 0.03 0.03 0.02 -0.05 -0.05 -0.03 0.01 0.01 0.00 51 6 0.04 -0.02 -0.02 -0.03 -0.04 -0.05 -0.02 0.05 0.05 52 6 0.02 0.01 0.02 -0.06 0.05 0.04 0.04 -0.07 -0.05 53 1 0.03 0.05 0.02 -0.13 0.11 0.13 0.08 -0.13 -0.12 54 1 0.05 -0.06 -0.05 0.00 -0.07 -0.06 -0.07 0.12 0.11 55 1 0.02 0.05 0.04 -0.04 -0.07 -0.05 0.01 0.02 0.01 56 1 -0.01 0.03 0.03 -0.08 0.11 0.11 0.08 -0.12 -0.11 57 1 0.07 -0.05 -0.06 -0.01 -0.09 -0.06 -0.06 0.13 0.13 34 35 36 A A A Frequencies -- 418.1920 452.7088 459.7780 Red. masses -- 2.9768 3.3418 4.4872 Frc consts -- 0.3067 0.4035 0.5589 IR Inten -- 0.7251 5.0633 4.3729 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.03 0.01 -0.01 0.04 0.06 0.09 0.03 0.14 2 8 -0.00 -0.00 0.04 -0.01 -0.00 0.05 -0.03 -0.04 0.03 3 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.03 4 6 -0.02 -0.04 -0.03 -0.00 -0.02 0.01 -0.04 -0.04 -0.03 5 6 -0.00 0.02 -0.02 -0.01 -0.00 0.03 -0.01 0.03 -0.03 6 1 0.01 0.02 0.02 -0.02 -0.01 0.06 0.05 0.06 0.04 7 1 -0.00 0.05 -0.08 -0.02 0.01 0.03 -0.05 0.10 -0.08 8 1 0.02 0.04 0.00 -0.03 0.02 0.02 0.00 0.05 -0.01 9 1 -0.01 -0.06 -0.02 -0.01 -0.01 0.02 -0.07 -0.01 -0.01 10 6 0.00 0.03 -0.00 0.02 0.00 -0.11 -0.02 0.05 0.02 11 6 0.02 0.02 0.00 -0.02 0.01 0.16 0.05 0.02 -0.05 12 6 0.02 -0.01 0.00 0.04 -0.02 -0.17 0.02 -0.01 0.11 13 6 0.02 -0.01 0.00 0.04 -0.01 -0.11 0.04 -0.01 0.04 14 6 -0.00 0.00 0.00 -0.04 0.02 0.23 0.02 0.01 -0.10 15 6 -0.00 0.03 -0.01 0.03 0.00 -0.16 -0.02 0.06 0.08 16 1 -0.01 0.04 -0.01 0.05 -0.00 -0.23 -0.04 0.07 0.13 17 1 -0.03 -0.01 0.00 -0.13 0.04 0.60 0.01 -0.03 -0.27 18 1 0.02 -0.02 0.01 0.04 -0.01 -0.11 0.04 -0.04 0.01 19 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 20 1 0.04 0.03 0.01 -0.08 0.05 0.49 0.13 0.04 -0.19 21 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 -0.02 -0.04 -0.06 22 1 -0.02 -0.03 -0.01 0.07 -0.06 -0.03 -0.02 -0.04 -0.06 23 1 -0.01 -0.01 0.03 0.05 -0.03 0.00 -0.02 -0.04 -0.05 24 1 -0.01 -0.03 0.02 0.04 -0.07 -0.10 -0.02 -0.03 -0.06 25 6 0.02 -0.02 -0.00 -0.00 0.02 0.01 0.04 -0.06 0.06 26 6 -0.02 0.05 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.03 27 6 0.02 -0.03 0.01 0.01 -0.00 -0.02 -0.01 0.03 -0.06 28 6 0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.07 -0.07 29 6 -0.03 0.04 -0.01 -0.00 -0.02 -0.01 -0.04 0.00 -0.03 30 6 0.03 -0.03 0.00 -0.01 -0.00 -0.01 -0.06 -0.00 -0.01 31 1 0.05 -0.06 0.01 -0.01 -0.01 -0.03 -0.07 0.04 -0.07 32 1 -0.07 0.10 -0.04 0.01 -0.03 -0.00 -0.03 0.07 -0.01 33 1 0.00 -0.03 0.01 -0.02 0.01 -0.04 0.04 -0.12 -0.06 34 1 0.03 -0.06 0.03 0.00 0.00 -0.01 -0.05 0.10 -0.05 35 1 -0.05 0.12 -0.02 0.01 -0.03 -0.02 -0.05 0.01 -0.08 36 6 0.00 -0.00 -0.00 0.04 0.02 0.01 0.18 0.07 0.08 37 6 -0.07 -0.03 -0.04 -0.00 -0.00 -0.02 -0.02 0.00 -0.04 38 6 0.06 0.04 0.04 -0.01 -0.00 -0.01 -0.09 -0.01 -0.05 39 6 -0.01 0.01 -0.00 0.02 0.01 0.02 0.11 0.08 0.07 40 6 -0.06 -0.03 -0.04 -0.01 -0.02 -0.00 -0.07 -0.04 -0.05 41 6 0.07 0.03 0.03 0.00 -0.01 -0.01 -0.02 -0.03 -0.05 42 1 0.16 0.08 0.08 -0.01 -0.03 -0.03 -0.15 -0.10 -0.12 43 1 -0.13 -0.07 -0.07 -0.04 -0.04 -0.01 -0.20 -0.12 -0.10 44 1 -0.01 0.01 -0.00 0.04 0.02 0.04 0.22 0.14 0.15 45 1 0.14 0.08 0.08 -0.04 -0.00 -0.02 -0.22 -0.07 -0.13 46 1 -0.14 -0.06 -0.09 -0.02 -0.01 -0.03 -0.13 -0.04 -0.12 47 6 -0.01 0.02 -0.00 -0.03 0.06 0.04 -0.03 0.12 0.07 48 6 0.07 -0.12 -0.13 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 49 6 -0.07 0.11 0.10 0.01 -0.04 -0.02 -0.00 -0.09 -0.04 50 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.09 0.04 0.07 51 6 0.08 -0.11 -0.10 0.01 -0.02 -0.02 -0.00 -0.04 -0.05 52 6 -0.06 0.14 0.12 0.01 -0.01 -0.03 -0.00 -0.01 -0.07 53 1 -0.12 0.28 0.25 0.03 -0.05 -0.07 0.02 -0.09 -0.14 54 1 0.16 -0.26 -0.24 0.04 -0.06 -0.05 0.08 -0.10 -0.08 55 1 0.01 0.00 0.02 -0.06 0.08 0.08 -0.14 0.12 0.15 56 1 -0.16 0.24 0.23 0.03 -0.08 -0.06 0.05 -0.16 -0.11 57 1 0.16 -0.27 -0.28 0.01 -0.04 -0.05 -0.03 -0.07 -0.09 37 38 39 A A A Frequencies -- 486.1367 508.4786 517.2440 Red. masses -- 4.2706 3.9464 5.5853 Frc consts -- 0.5946 0.6012 0.8804 IR Inten -- 15.0077 1.9012 39.8291 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.10 -0.06 0.01 0.05 0.06 -0.01 -0.10 0.21 2 8 0.09 0.01 0.05 0.00 -0.01 0.11 -0.07 0.09 0.02 3 6 0.04 -0.04 -0.07 -0.06 -0.05 -0.05 0.01 0.11 -0.12 4 6 0.13 -0.15 -0.03 -0.06 -0.04 -0.00 0.09 0.17 0.03 5 6 0.02 -0.06 0.10 -0.02 0.01 -0.02 -0.02 0.01 0.03 6 1 0.00 -0.09 0.32 0.03 0.03 0.04 -0.11 -0.03 -0.05 7 1 -0.04 -0.02 0.14 -0.04 0.07 -0.07 -0.01 -0.12 0.23 8 1 -0.11 0.06 -0.02 0.00 0.03 0.01 -0.13 -0.04 -0.10 9 1 0.17 -0.20 -0.01 -0.12 -0.01 0.04 0.04 0.21 0.04 10 6 0.03 0.02 -0.07 -0.03 0.03 -0.05 0.02 -0.06 -0.12 11 6 0.01 0.03 -0.01 0.03 0.01 0.00 -0.02 -0.06 -0.01 12 6 -0.03 0.02 0.13 0.03 -0.02 0.06 -0.06 0.01 0.14 13 6 -0.01 -0.01 -0.03 0.06 -0.01 -0.00 0.00 0.02 -0.05 14 6 -0.01 -0.00 -0.05 0.00 0.03 -0.01 0.03 -0.01 -0.00 15 6 -0.03 0.03 0.08 -0.01 0.07 0.02 0.01 -0.06 0.07 16 1 -0.08 0.05 0.18 -0.01 0.06 0.07 0.03 -0.08 0.19 17 1 -0.00 -0.01 -0.13 -0.04 -0.01 -0.04 0.08 0.02 -0.03 18 1 0.01 -0.02 -0.14 0.07 -0.04 -0.05 0.03 0.04 -0.21 19 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 20 1 0.03 0.03 -0.08 0.09 0.05 -0.01 -0.07 -0.09 -0.05 21 6 -0.01 -0.08 -0.11 -0.00 -0.08 -0.11 0.02 -0.05 -0.07 22 1 -0.02 -0.15 -0.15 0.04 -0.09 -0.09 0.04 -0.17 -0.13 23 1 -0.04 -0.09 -0.05 0.04 -0.06 -0.05 0.10 -0.01 0.12 24 1 -0.02 -0.08 -0.08 0.01 -0.14 -0.19 0.03 -0.17 -0.13 25 6 -0.07 0.10 -0.03 -0.09 0.20 -0.02 0.04 0.01 0.06 26 6 -0.02 -0.00 0.01 0.02 0.01 -0.01 0.05 0.02 -0.03 27 6 0.02 -0.05 0.02 0.06 -0.07 0.00 0.02 0.01 -0.03 28 6 -0.03 0.08 0.01 -0.08 0.10 -0.06 -0.02 -0.04 -0.07 29 6 0.03 -0.03 0.02 0.03 -0.10 0.00 -0.04 -0.02 -0.02 30 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 31 1 0.05 -0.08 0.05 0.07 -0.14 -0.01 -0.00 -0.02 -0.08 32 1 0.07 -0.12 0.04 0.14 -0.27 0.05 -0.03 0.01 -0.01 33 1 -0.05 0.13 -0.00 -0.13 0.18 -0.07 -0.02 -0.05 -0.07 34 1 0.08 -0.15 0.02 0.15 -0.25 0.07 -0.00 0.03 0.03 35 1 0.04 -0.08 0.03 0.10 -0.15 0.01 0.02 0.01 -0.07 36 6 -0.09 -0.01 -0.04 0.05 0.03 0.02 -0.12 -0.12 -0.10 37 6 0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 38 6 0.05 -0.01 0.03 -0.02 -0.01 -0.01 0.05 0.07 0.04 39 6 -0.04 -0.06 -0.02 0.03 0.00 0.03 -0.11 -0.01 -0.06 40 6 0.02 0.01 0.04 -0.02 -0.01 0.00 0.08 0.02 0.02 41 6 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.04 -0.02 -0.06 42 1 0.06 0.03 0.07 -0.02 -0.03 -0.02 0.14 0.05 0.01 43 1 0.08 0.07 0.05 -0.06 -0.03 -0.02 0.23 0.05 0.14 44 1 -0.07 -0.08 -0.05 0.05 0.01 0.04 -0.19 -0.03 -0.08 45 1 0.11 0.03 0.07 -0.07 -0.02 -0.03 0.20 0.14 0.12 46 1 0.05 -0.03 0.07 -0.01 -0.02 -0.02 0.11 0.11 -0.00 47 6 -0.08 0.13 0.13 0.09 -0.15 -0.13 -0.02 0.03 -0.04 48 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.05 49 6 0.03 -0.05 -0.06 -0.03 0.06 0.07 -0.02 -0.00 -0.01 50 6 -0.04 0.09 0.07 0.04 -0.10 -0.09 0.02 -0.01 0.02 51 6 0.03 -0.05 -0.05 -0.05 0.05 0.06 0.03 0.01 0.01 52 6 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.04 53 1 0.07 -0.11 -0.10 -0.09 0.08 0.13 0.04 0.08 -0.06 54 1 0.08 -0.16 -0.16 -0.13 0.19 0.18 0.07 0.02 0.02 55 1 -0.08 0.16 0.13 0.08 -0.16 -0.16 0.03 -0.03 0.04 56 1 0.10 -0.16 -0.16 -0.10 0.22 0.20 -0.06 -0.04 -0.00 57 1 0.06 -0.10 -0.08 -0.05 0.09 0.11 -0.05 0.04 -0.07 40 41 42 A A A Frequencies -- 541.8274 549.6524 582.1661 Red. masses -- 4.4453 4.2983 4.1184 Frc consts -- 0.7689 0.7651 0.8224 IR Inten -- 87.3412 36.8268 49.1883 Atom AN X Y Z X Y Z X Y Z 1 15 -0.12 0.13 -0.04 0.10 0.11 -0.00 -0.05 -0.10 -0.08 2 8 -0.07 0.11 0.05 0.07 -0.04 0.03 0.12 0.00 0.05 3 6 -0.03 0.06 -0.05 -0.09 -0.11 0.01 -0.07 -0.03 -0.03 4 6 0.08 -0.05 -0.01 -0.14 0.00 0.07 -0.14 0.21 0.16 5 6 0.01 -0.03 0.07 0.00 0.00 0.03 0.02 -0.02 0.08 6 1 -0.01 -0.06 0.21 0.06 0.04 -0.06 -0.04 -0.01 -0.36 7 1 -0.02 -0.04 0.14 0.02 0.03 -0.05 0.14 -0.18 0.14 8 1 -0.08 0.03 -0.02 0.11 -0.07 0.13 0.16 -0.25 0.19 9 1 0.14 -0.12 -0.00 -0.24 0.06 0.14 -0.19 0.20 0.25 10 6 -0.00 -0.05 -0.11 -0.06 0.05 0.02 -0.03 0.01 -0.11 11 6 -0.01 -0.05 -0.01 0.03 0.02 0.01 0.02 -0.00 -0.02 12 6 -0.03 -0.00 0.10 0.06 -0.03 -0.02 0.01 -0.01 0.11 13 6 0.02 0.01 -0.04 0.07 -0.02 0.03 0.06 -0.01 -0.03 14 6 0.03 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.04 0.01 15 6 0.01 -0.04 0.03 -0.01 0.10 -0.01 -0.02 0.06 0.01 16 1 0.03 -0.06 0.15 0.00 0.09 -0.04 -0.01 0.05 0.08 17 1 0.04 0.02 0.04 -0.09 -0.00 -0.03 -0.07 0.01 0.02 18 1 0.04 0.03 -0.15 0.06 -0.05 0.07 0.08 -0.04 -0.14 19 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.03 -0.06 0.00 0.12 0.07 0.02 0.08 0.03 -0.00 21 6 0.02 -0.03 -0.03 -0.01 -0.06 -0.11 0.01 -0.05 -0.11 22 1 0.07 -0.15 -0.07 0.06 0.04 -0.00 0.10 0.03 0.00 23 1 0.08 -0.00 0.17 0.01 -0.06 -0.19 0.07 -0.03 -0.15 24 1 0.04 -0.16 -0.11 0.01 -0.06 -0.21 0.04 -0.09 -0.28 25 6 0.10 -0.18 0.02 0.06 -0.14 0.06 0.00 -0.02 -0.06 26 6 0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.02 -0.01 0.00 27 6 -0.05 0.07 -0.00 -0.02 0.06 -0.03 -0.04 -0.01 0.02 28 6 0.06 -0.10 0.04 0.05 -0.08 -0.01 0.01 0.01 0.07 29 6 -0.04 0.08 -0.02 -0.04 0.06 -0.01 0.03 0.02 0.00 30 6 0.03 -0.02 0.00 -0.03 -0.04 0.02 0.05 0.02 -0.02 31 1 -0.05 0.13 -0.03 -0.09 0.07 -0.00 0.04 0.03 0.03 32 1 -0.16 0.28 -0.08 -0.10 0.24 -0.02 -0.02 0.00 -0.04 33 1 0.08 -0.15 0.05 0.08 -0.11 -0.00 0.01 0.01 0.06 34 1 -0.16 0.27 -0.05 -0.11 0.21 -0.07 -0.03 -0.00 -0.02 35 1 -0.07 0.15 -0.02 -0.10 0.06 -0.04 0.02 0.02 0.04 36 6 0.07 0.09 0.01 -0.17 -0.05 -0.10 0.06 0.01 0.05 37 6 0.04 0.01 -0.04 -0.02 -0.02 -0.02 0.00 0.01 0.03 38 6 -0.01 -0.03 -0.05 0.08 0.03 0.04 -0.04 -0.01 -0.01 39 6 0.06 -0.03 0.05 -0.09 -0.07 -0.05 0.04 0.05 0.01 40 6 -0.03 -0.04 0.01 0.06 0.04 0.05 -0.03 -0.01 -0.03 41 6 0.00 -0.01 0.02 -0.04 -0.01 0.00 0.02 0.01 0.01 42 1 -0.03 -0.10 -0.03 0.11 0.05 0.08 -0.06 0.00 -0.02 43 1 -0.11 -0.07 -0.06 0.25 0.15 0.14 -0.12 -0.06 -0.08 44 1 0.07 -0.02 0.08 -0.12 -0.09 -0.07 0.05 0.05 0.01 45 1 -0.13 -0.02 -0.09 0.26 0.13 0.14 -0.12 -0.08 -0.06 46 1 -0.01 -0.05 -0.05 0.10 0.02 0.07 -0.06 -0.01 -0.01 47 6 0.02 -0.11 -0.06 0.07 -0.01 -0.01 -0.07 0.01 0.02 48 6 0.02 -0.02 0.00 0.00 -0.03 0.04 -0.00 0.04 -0.02 49 6 -0.01 0.06 0.03 -0.01 -0.01 0.02 0.03 0.00 -0.03 50 6 0.05 -0.03 -0.05 -0.04 -0.03 -0.03 0.04 0.04 0.03 51 6 -0.02 0.02 0.04 -0.02 0.03 -0.02 0.02 -0.04 0.02 52 6 0.01 -0.04 0.04 0.00 0.00 -0.03 -0.00 -0.02 0.03 53 1 -0.03 0.03 0.10 -0.05 -0.01 0.01 0.04 -0.01 -0.00 54 1 -0.11 0.11 0.09 -0.01 0.06 0.03 0.00 -0.08 -0.04 55 1 0.06 -0.05 -0.08 -0.04 -0.04 -0.03 0.04 0.06 0.03 56 1 -0.06 0.16 0.11 0.01 0.04 0.03 0.02 -0.08 -0.06 57 1 0.02 0.04 0.08 -0.06 -0.01 0.03 0.06 0.01 -0.02 43 44 45 A A A Frequencies -- 617.3179 633.9528 634.6839 Red. masses -- 4.6762 6.2928 6.4057 Frc consts -- 1.0499 1.4901 1.5203 IR Inten -- 14.8679 8.5219 4.4822 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.02 -0.02 -0.03 0.02 0.03 -0.03 0.02 0.01 2 8 -0.06 -0.09 0.00 0.06 -0.07 -0.02 0.03 -0.03 -0.02 3 6 0.01 -0.05 0.11 0.05 -0.04 0.02 0.03 -0.01 0.00 4 6 -0.10 -0.04 0.00 -0.00 0.03 0.00 0.01 0.01 -0.00 5 6 -0.03 0.03 -0.08 -0.01 0.02 -0.03 0.00 0.00 -0.01 6 1 0.06 0.08 -0.10 -0.01 0.02 -0.07 -0.00 0.00 -0.01 7 1 -0.02 0.11 -0.24 0.01 -0.00 -0.02 0.01 -0.00 -0.00 8 1 0.10 0.00 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.01 9 1 -0.08 -0.02 -0.07 -0.01 0.04 -0.00 0.01 0.01 -0.00 10 6 0.09 -0.00 -0.25 0.05 0.02 0.00 0.03 0.01 0.01 11 6 0.01 0.04 -0.09 -0.00 0.06 -0.01 -0.00 0.03 -0.00 12 6 -0.07 0.03 0.29 -0.02 0.01 0.01 -0.01 0.00 -0.00 13 6 -0.00 -0.03 -0.15 -0.04 -0.02 -0.02 -0.02 -0.01 -0.00 14 6 -0.01 -0.04 0.10 0.00 -0.05 0.01 0.01 -0.03 0.00 15 6 0.02 -0.01 -0.05 0.02 0.01 -0.00 0.01 0.00 0.00 16 1 -0.07 0.03 0.19 -0.04 0.04 -0.02 -0.02 0.02 -0.01 17 1 -0.03 -0.02 0.27 0.01 -0.04 0.02 0.01 -0.02 -0.00 18 1 0.06 -0.03 -0.48 -0.03 -0.00 -0.04 -0.02 0.00 0.00 19 35 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.03 -0.07 -0.01 0.05 -0.03 -0.01 0.03 0.00 21 6 0.04 0.10 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.10 0.19 0.27 -0.03 0.06 0.01 -0.02 0.02 -0.01 23 1 0.03 0.10 0.09 -0.05 -0.02 -0.12 -0.03 -0.01 -0.06 24 1 0.06 0.16 0.13 -0.01 0.09 0.06 -0.01 0.04 0.04 25 6 -0.02 -0.01 -0.00 0.08 0.02 0.01 -0.03 -0.03 0.02 26 6 -0.03 -0.01 0.03 0.09 0.01 -0.14 -0.03 -0.01 0.08 27 6 0.02 0.01 0.01 -0.11 -0.06 -0.08 0.07 0.06 0.04 28 6 0.01 0.01 -0.00 -0.06 -0.05 -0.00 0.04 0.00 -0.01 29 6 0.02 0.00 -0.02 -0.09 -0.01 0.15 0.04 0.02 -0.09 30 6 -0.03 -0.01 -0.01 0.10 0.06 0.08 -0.06 -0.06 -0.04 31 1 -0.03 -0.02 0.02 0.11 0.07 -0.03 -0.08 -0.04 0.00 32 1 0.03 0.00 -0.01 -0.15 0.01 0.10 0.05 0.07 -0.07 33 1 -0.01 -0.00 0.01 0.10 0.03 -0.07 -0.06 -0.04 0.03 34 1 0.03 -0.00 -0.02 -0.15 -0.02 0.03 0.06 0.09 -0.01 35 1 -0.03 -0.02 0.02 0.11 0.05 -0.11 -0.06 -0.02 0.05 36 6 -0.02 -0.00 -0.01 0.05 -0.01 -0.08 0.04 0.00 -0.09 37 6 -0.02 -0.00 0.00 0.12 -0.16 -0.07 0.12 -0.16 -0.08 38 6 0.01 0.00 0.01 -0.05 -0.13 0.18 -0.03 -0.12 0.17 39 6 -0.01 -0.01 -0.01 -0.05 0.02 0.08 -0.05 -0.00 0.08 40 6 0.01 0.01 0.01 -0.13 0.17 0.07 -0.13 0.17 0.09 41 6 -0.02 -0.00 0.01 0.04 0.12 -0.17 0.03 0.12 -0.16 42 1 0.01 0.01 0.02 0.09 0.02 -0.18 0.08 0.01 -0.17 43 1 0.05 0.03 0.02 -0.15 0.09 0.15 -0.13 0.10 0.15 44 1 -0.01 -0.01 -0.01 0.10 -0.02 -0.15 0.10 -0.04 -0.15 45 1 0.05 0.02 0.03 -0.11 -0.03 0.19 -0.09 -0.01 0.19 46 1 0.00 -0.00 0.02 0.12 -0.08 -0.14 0.12 -0.09 -0.14 47 6 0.05 0.02 0.01 -0.01 -0.06 0.04 -0.03 0.05 -0.08 48 6 0.01 -0.02 0.03 -0.09 -0.11 0.05 0.12 0.16 -0.11 49 6 0.00 -0.02 0.02 -0.13 0.04 -0.12 0.18 -0.02 0.15 50 6 -0.04 -0.02 -0.01 0.01 0.05 -0.06 0.04 -0.06 0.07 51 6 -0.01 0.02 -0.02 0.10 0.11 -0.06 -0.14 -0.17 0.12 52 6 0.00 0.02 -0.02 0.12 -0.04 0.10 -0.17 0.02 -0.13 53 1 -0.03 -0.02 -0.01 0.06 -0.05 0.15 -0.06 0.09 -0.17 54 1 0.03 0.02 -0.01 -0.01 0.15 -0.08 -0.06 -0.17 0.17 55 1 -0.04 -0.02 -0.01 0.03 -0.06 0.12 0.01 0.10 -0.18 56 1 0.04 0.01 0.00 -0.10 0.10 -0.11 0.08 -0.10 0.19 57 1 -0.03 -0.03 0.01 -0.01 -0.08 0.12 0.04 0.15 -0.16 46 47 48 A A A Frequencies -- 636.4890 648.8236 673.3694 Red. masses -- 6.3859 5.9454 6.7311 Frc consts -- 1.5242 1.4746 1.7982 IR Inten -- 0.5346 43.8146 23.0900 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.01 -0.10 0.05 0.06 -0.02 0.02 0.01 2 8 0.01 -0.02 -0.01 0.12 -0.14 -0.02 0.13 -0.09 -0.10 3 6 0.01 -0.02 0.02 0.12 -0.10 0.02 0.03 -0.02 0.04 4 6 -0.01 -0.02 -0.01 -0.01 0.08 0.01 0.01 -0.05 -0.02 5 6 -0.00 0.00 -0.01 -0.02 0.03 -0.05 -0.00 -0.00 -0.01 6 1 0.02 0.01 0.01 -0.03 0.03 -0.16 0.03 0.01 0.03 7 1 -0.01 0.02 -0.03 0.02 -0.02 -0.03 -0.01 0.04 -0.06 8 1 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 0.02 0.01 9 1 -0.01 -0.01 -0.01 -0.04 0.10 0.01 0.02 -0.04 -0.05 10 6 0.01 0.00 -0.01 0.15 0.08 0.03 -0.04 -0.08 -0.00 11 6 0.00 0.01 -0.01 -0.05 0.21 -0.02 0.15 -0.18 0.01 12 6 -0.01 0.00 0.02 -0.08 -0.00 -0.02 0.14 0.12 0.08 13 6 -0.01 -0.00 -0.02 -0.13 -0.09 -0.02 0.06 0.13 -0.03 14 6 -0.00 -0.01 0.01 0.07 -0.21 0.03 -0.20 0.28 -0.02 15 6 0.00 0.00 -0.01 0.09 0.03 0.02 -0.17 -0.06 -0.06 16 1 -0.01 0.01 -0.01 -0.11 0.15 -0.07 -0.01 -0.15 -0.05 17 1 -0.00 -0.01 0.03 0.10 -0.20 0.01 -0.16 0.31 0.00 18 1 -0.00 -0.00 -0.05 -0.13 0.04 -0.04 0.07 -0.16 -0.10 19 35 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 20 1 0.00 0.01 -0.03 -0.08 0.19 -0.05 0.12 -0.21 -0.05 21 6 0.00 0.01 0.02 -0.01 -0.04 -0.06 0.02 0.03 0.07 22 1 -0.00 0.03 0.03 -0.11 0.08 -0.06 -0.01 0.13 0.11 23 1 -0.01 0.00 -0.02 -0.15 -0.10 -0.34 -0.03 0.01 -0.08 24 1 0.00 0.03 0.03 -0.05 0.18 0.11 0.01 0.13 0.12 25 6 0.10 0.05 -0.02 0.02 0.01 0.09 0.03 0.04 0.13 26 6 0.12 0.01 -0.24 0.06 0.01 0.03 0.09 0.05 0.00 27 6 -0.21 -0.13 -0.13 0.08 0.07 0.00 0.10 0.06 -0.02 28 6 -0.10 -0.06 0.03 0.01 -0.05 -0.08 -0.02 -0.05 -0.13 29 6 -0.13 -0.01 0.26 -0.04 -0.01 -0.03 -0.08 -0.03 0.04 30 6 0.18 0.13 0.12 -0.06 -0.06 0.01 -0.09 -0.05 0.06 31 1 0.22 0.09 -0.02 -0.07 -0.01 -0.05 -0.07 -0.04 -0.05 32 1 -0.20 -0.07 0.18 -0.02 0.12 0.02 0.00 0.06 0.13 33 1 0.21 0.06 -0.09 -0.06 -0.05 -0.06 -0.04 -0.06 -0.12 34 1 -0.24 -0.12 0.02 0.02 0.14 0.06 0.06 0.08 0.12 35 1 0.19 0.05 -0.16 -0.03 0.01 -0.04 0.02 -0.02 -0.08 36 6 -0.03 0.03 0.01 -0.03 0.05 0.02 -0.01 0.00 0.00 37 6 -0.04 0.05 0.01 -0.04 0.07 -0.00 -0.01 0.01 0.00 38 6 0.03 0.04 -0.07 0.03 0.06 -0.11 0.00 0.01 -0.01 39 6 0.02 -0.03 -0.02 0.03 -0.03 -0.02 -0.00 0.00 -0.01 40 6 0.04 -0.05 -0.01 0.04 -0.07 -0.01 0.01 -0.01 -0.00 41 6 -0.03 -0.04 0.07 -0.04 -0.04 0.10 -0.01 -0.01 0.01 42 1 -0.03 -0.02 0.08 -0.04 -0.03 0.10 -0.01 0.00 0.02 43 1 0.06 0.00 -0.04 0.04 -0.01 -0.07 0.02 0.00 -0.00 44 1 -0.03 -0.02 0.06 -0.04 -0.01 0.09 -0.01 0.01 0.01 45 1 0.05 0.04 -0.06 0.03 0.06 -0.11 0.02 0.01 -0.01 46 1 -0.03 0.01 0.05 -0.04 -0.01 0.07 -0.01 -0.00 0.02 47 6 0.01 0.05 -0.06 -0.10 -0.06 -0.03 -0.13 -0.06 -0.02 48 6 0.10 0.11 -0.06 -0.02 0.03 -0.08 -0.04 0.05 -0.09 49 6 0.14 -0.03 0.12 -0.02 0.06 -0.05 -0.03 0.07 -0.08 50 6 -0.00 -0.05 0.05 0.12 0.02 -0.00 0.14 0.05 0.01 51 6 -0.11 -0.12 0.07 0.00 -0.04 0.07 -0.00 -0.07 0.09 52 6 -0.13 0.02 -0.11 0.00 -0.07 0.05 -0.01 -0.08 0.07 53 1 -0.07 0.08 -0.13 0.06 0.02 0.05 0.09 -0.01 0.04 54 1 -0.02 -0.12 0.12 -0.13 0.01 0.07 -0.15 -0.06 0.02 55 1 -0.03 0.08 -0.13 0.11 0.04 0.01 0.14 0.05 0.01 56 1 0.09 -0.08 0.14 -0.13 0.04 0.03 -0.15 -0.02 -0.02 57 1 0.01 0.11 -0.11 0.05 0.06 -0.00 0.07 0.06 -0.03 49 50 51 A A A Frequencies -- 684.3601 703.0773 709.6909 Red. masses -- 6.7012 6.1213 4.1927 Frc consts -- 1.8491 1.7828 1.2442 IR Inten -- 27.2619 25.3990 34.5509 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.11 -0.04 0.12 -0.04 -0.07 0.08 0.06 0.08 2 8 0.03 0.02 -0.03 -0.02 0.15 -0.05 -0.05 -0.03 0.02 3 6 -0.03 0.00 0.01 -0.13 0.06 -0.02 0.01 -0.03 0.01 4 6 -0.01 -0.05 -0.01 -0.05 -0.10 -0.01 0.03 -0.00 -0.01 5 6 0.01 -0.02 0.02 0.02 -0.04 0.07 -0.01 0.01 -0.04 6 1 0.04 -0.01 0.09 0.07 -0.02 0.16 0.00 0.01 0.04 7 1 -0.01 0.03 -0.02 -0.02 0.05 -0.02 -0.04 0.04 -0.03 8 1 0.01 0.02 0.03 0.04 0.01 0.10 -0.04 0.05 -0.07 9 1 -0.00 -0.06 -0.01 -0.04 -0.11 -0.00 -0.05 0.07 -0.02 10 6 -0.01 0.02 -0.00 -0.13 0.03 -0.02 0.02 -0.01 -0.01 11 6 -0.04 0.03 -0.01 -0.14 0.00 -0.04 0.02 -0.00 0.01 12 6 -0.04 -0.04 0.01 -0.12 -0.16 0.01 0.02 0.02 -0.01 13 6 0.01 -0.03 -0.00 0.09 -0.08 0.01 -0.01 0.01 0.00 14 6 0.04 -0.04 0.02 0.11 -0.08 0.04 -0.01 0.01 -0.02 15 6 0.03 0.03 -0.00 0.09 0.11 -0.01 -0.01 -0.02 0.01 16 1 0.01 0.04 -0.01 0.12 0.10 -0.01 -0.03 -0.01 0.06 17 1 0.01 -0.06 0.02 -0.03 -0.16 0.03 0.00 0.03 0.01 18 1 0.01 0.03 -0.02 0.10 0.11 -0.04 -0.02 -0.01 0.05 19 35 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.04 -0.02 -0.02 0.07 -0.05 -0.01 -0.01 0.05 21 6 -0.00 0.00 0.01 -0.00 0.05 0.06 0.00 0.00 0.01 22 1 0.01 0.00 0.02 0.10 -0.02 0.09 -0.00 0.01 0.01 23 1 0.01 0.01 0.03 0.12 0.10 0.29 -0.01 -0.01 -0.02 24 1 0.00 -0.02 -0.02 0.03 -0.14 -0.12 -0.00 0.02 0.03 25 6 0.01 0.01 0.02 0.04 0.00 0.10 -0.02 -0.06 -0.13 26 6 0.03 0.00 -0.01 0.05 0.08 -0.01 -0.12 -0.06 -0.01 27 6 0.01 0.01 -0.01 0.10 -0.00 -0.01 -0.11 -0.10 0.01 28 6 0.00 -0.02 -0.02 -0.05 0.01 -0.11 0.03 0.06 0.14 29 6 -0.03 0.00 0.02 -0.05 -0.08 0.08 0.11 0.01 -0.06 30 6 -0.00 -0.02 0.02 -0.10 0.01 0.06 0.10 0.05 -0.08 31 1 -0.02 0.02 -0.02 -0.11 0.05 -0.04 0.01 0.17 0.02 32 1 -0.04 0.07 0.02 0.05 -0.03 0.18 -0.05 0.01 -0.20 33 1 -0.00 0.01 -0.03 -0.06 0.07 -0.13 -0.03 0.20 0.10 34 1 -0.02 0.06 0.01 0.09 -0.02 0.12 -0.12 -0.03 -0.20 35 1 0.00 0.01 -0.02 -0.04 0.08 -0.09 -0.10 0.11 0.06 36 6 0.08 -0.28 0.10 0.00 0.04 -0.01 0.03 0.01 0.02 37 6 -0.12 -0.03 0.23 0.02 -0.02 -0.04 -0.05 -0.02 -0.02 38 6 -0.12 0.00 0.22 0.03 -0.01 -0.00 0.04 0.03 0.03 39 6 -0.09 0.29 -0.11 -0.00 -0.05 0.01 -0.04 -0.01 -0.03 40 6 0.15 -0.08 -0.19 -0.02 0.04 0.04 0.05 0.02 0.02 41 6 0.14 -0.10 -0.18 -0.03 0.02 0.00 -0.03 -0.03 -0.03 42 1 0.02 0.13 -0.15 -0.04 -0.04 -0.02 -0.10 -0.05 -0.06 43 1 0.14 -0.33 0.06 -0.03 0.07 0.00 0.06 0.01 0.04 44 1 -0.09 0.29 -0.10 -0.02 -0.07 -0.04 -0.12 -0.04 -0.06 45 1 0.06 -0.32 0.17 -0.01 0.03 -0.00 0.07 0.03 0.04 46 1 -0.11 0.17 0.04 -0.02 -0.04 -0.06 -0.09 -0.04 -0.05 47 6 -0.02 -0.01 -0.00 -0.10 -0.07 -0.04 -0.09 -0.08 -0.05 48 6 0.01 0.01 -0.02 -0.07 0.08 -0.05 -0.06 0.08 -0.06 49 6 0.01 0.02 0.01 -0.02 0.02 -0.12 -0.01 0.01 -0.13 50 6 0.03 -0.01 -0.01 0.10 0.09 0.05 0.11 0.07 0.03 51 6 -0.02 -0.02 0.03 0.01 -0.12 0.04 0.02 -0.13 0.03 52 6 -0.01 -0.03 0.00 -0.03 -0.04 0.11 -0.03 -0.06 0.10 53 1 0.01 -0.00 -0.00 0.04 0.04 0.11 -0.04 0.18 0.24 54 1 -0.06 0.01 0.05 -0.11 -0.16 -0.07 -0.21 0.02 0.10 55 1 0.02 0.02 -0.03 0.08 0.12 0.08 -0.02 0.30 0.24 56 1 -0.02 0.03 0.04 -0.11 -0.12 -0.12 -0.22 0.05 0.04 57 1 0.01 0.01 -0.02 0.02 0.12 0.04 -0.08 0.26 0.15 52 53 54 A A A Frequencies -- 714.1827 715.8175 717.8210 Red. masses -- 1.7556 1.6131 1.8311 Frc consts -- 0.5276 0.4870 0.5559 IR Inten -- 67.0899 67.2049 3.2280 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.01 2 8 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.01 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 0.00 -0.03 0.00 -0.00 0.02 -0.01 -0.01 -0.00 7 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 8 1 0.00 -0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 9 1 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 10 6 0.02 -0.00 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.04 11 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.01 12 6 0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 13 6 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 14 6 -0.00 0.00 -0.04 0.00 -0.00 0.01 -0.01 0.00 0.03 15 6 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.02 16 1 -0.04 -0.00 0.13 0.01 0.00 -0.02 0.02 -0.01 -0.13 17 1 0.00 0.02 0.03 -0.00 -0.01 -0.00 0.01 -0.00 -0.03 18 1 -0.03 -0.00 0.10 0.01 0.01 -0.02 0.02 -0.01 -0.10 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.02 0.00 0.11 0.00 0.00 -0.02 0.02 -0.01 -0.10 21 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 22 1 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 23 1 -0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 24 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 25 6 0.04 -0.05 0.04 -0.01 0.01 -0.03 -0.02 0.05 0.01 26 6 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.03 -0.02 0.01 27 6 0.07 -0.07 0.02 -0.04 0.01 -0.01 -0.02 0.08 -0.01 28 6 -0.02 0.02 -0.03 0.01 -0.00 0.02 0.01 -0.04 -0.02 29 6 0.03 -0.09 0.03 0.00 0.03 -0.01 -0.05 0.06 -0.01 30 6 -0.04 0.03 0.01 0.02 -0.01 -0.01 0.01 -0.05 0.02 31 1 -0.19 0.31 -0.08 0.06 -0.08 0.03 0.11 -0.23 0.05 32 1 -0.08 0.17 0.00 0.02 -0.05 -0.02 0.05 -0.08 0.04 33 1 -0.23 0.39 -0.11 0.08 -0.11 0.05 0.15 -0.31 0.05 34 1 -0.07 0.17 0.00 0.01 -0.06 -0.02 0.07 -0.09 0.05 35 1 -0.18 0.32 -0.08 0.05 -0.10 0.03 0.14 -0.25 0.04 36 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 -0.00 37 6 0.02 0.01 0.02 0.04 0.02 0.02 0.01 0.00 0.01 38 6 -0.04 -0.02 -0.02 -0.09 -0.05 -0.05 -0.01 -0.00 -0.00 39 6 0.02 0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.00 40 6 -0.04 -0.02 -0.03 -0.09 -0.05 -0.05 -0.01 -0.01 -0.01 41 6 0.02 0.01 0.01 0.04 0.02 0.02 0.01 0.00 0.00 42 1 0.14 0.07 0.08 0.37 0.19 0.21 0.01 0.01 0.01 43 1 0.06 0.02 0.03 0.21 0.10 0.12 -0.01 -0.01 -0.01 44 1 0.17 0.09 0.10 0.46 0.23 0.26 0.01 0.01 0.01 45 1 0.05 0.02 0.03 0.19 0.10 0.11 -0.02 -0.01 -0.01 46 1 0.13 0.07 0.08 0.35 0.17 0.20 0.01 0.01 0.01 47 6 0.04 -0.02 -0.03 -0.03 -0.00 0.00 0.05 -0.05 -0.05 48 6 0.00 0.02 0.04 -0.01 0.01 -0.03 -0.01 0.04 0.05 49 6 0.04 -0.06 -0.01 -0.02 0.03 -0.01 0.06 -0.09 -0.05 50 6 -0.04 0.01 0.01 0.03 0.01 0.00 -0.04 0.03 0.03 51 6 0.02 -0.03 -0.06 -0.01 -0.01 0.03 0.04 -0.06 -0.08 52 6 -0.01 0.04 0.00 -0.00 -0.02 0.01 -0.03 0.06 0.03 53 1 -0.10 0.16 0.14 0.04 -0.05 -0.03 -0.15 0.25 0.24 54 1 -0.00 0.08 0.06 -0.03 -0.05 -0.02 -0.03 0.11 0.09 55 1 -0.13 0.18 0.16 0.06 -0.04 -0.04 -0.20 0.33 0.29 56 1 0.01 0.07 0.07 -0.03 -0.04 -0.04 -0.03 0.12 0.11 57 1 -0.10 0.13 0.14 0.03 -0.03 -0.05 -0.17 0.26 0.26 55 56 57 A A A Frequencies -- 720.0846 751.3203 761.4421 Red. masses -- 2.0011 3.4530 2.2796 Frc consts -- 0.6114 1.1484 0.7787 IR Inten -- 15.8926 176.9828 41.0095 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 0.02 -0.07 -0.02 0.08 -0.01 0.00 0.03 2 8 0.02 0.01 -0.01 0.18 -0.03 -0.14 0.04 -0.05 0.00 3 6 0.00 0.01 -0.01 -0.03 0.03 -0.00 -0.01 -0.02 0.01 4 6 0.02 -0.00 -0.01 0.01 -0.05 -0.02 0.08 0.01 -0.02 5 6 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.00 0.02 -0.05 6 1 -0.01 -0.01 0.03 0.02 -0.01 0.07 -0.04 -0.01 0.02 7 1 0.01 -0.01 0.03 -0.00 0.02 -0.01 -0.03 -0.01 0.04 8 1 -0.02 0.02 -0.02 0.00 0.01 0.02 -0.10 0.06 -0.15 9 1 0.02 -0.01 0.00 0.03 -0.07 -0.03 0.04 0.04 -0.01 10 6 -0.04 0.01 0.17 -0.09 -0.00 -0.06 -0.06 -0.00 -0.02 11 6 0.01 -0.01 -0.08 -0.08 -0.05 -0.00 -0.05 -0.04 -0.01 12 6 -0.02 -0.00 0.08 -0.06 -0.11 -0.01 -0.04 -0.07 -0.00 13 6 0.02 -0.01 -0.06 0.09 -0.03 0.02 0.06 -0.02 0.01 14 6 -0.03 0.01 0.14 0.01 0.03 -0.03 -0.00 0.03 -0.01 15 6 0.02 0.01 -0.08 0.00 0.10 -0.00 -0.00 0.07 -0.01 16 1 0.12 -0.03 -0.58 0.03 0.08 0.15 0.03 0.05 0.03 17 1 0.02 -0.02 -0.15 -0.14 -0.04 0.07 -0.09 -0.02 0.01 18 1 0.10 -0.03 -0.45 0.07 0.04 0.12 0.06 0.01 0.03 19 35 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 20 1 0.08 -0.03 -0.42 -0.03 -0.01 0.07 -0.01 -0.01 0.01 21 6 -0.01 -0.02 -0.03 0.01 0.04 0.08 0.01 0.01 0.04 22 1 -0.04 -0.02 -0.06 0.03 0.11 0.14 0.02 0.07 0.08 23 1 -0.03 -0.03 -0.05 0.03 0.05 0.04 0.00 0.01 -0.03 24 1 -0.02 -0.01 0.02 0.02 0.07 0.04 0.01 0.05 0.02 25 6 0.01 -0.03 -0.01 0.00 -0.02 -0.02 -0.07 0.11 -0.03 26 6 -0.03 0.01 -0.00 -0.03 -0.00 -0.00 0.03 -0.07 0.01 27 6 0.01 -0.05 0.01 -0.03 -0.02 0.00 -0.02 0.01 -0.00 28 6 -0.00 0.02 0.02 0.00 0.02 0.03 0.05 -0.07 0.03 29 6 0.04 -0.04 -0.00 0.03 0.01 -0.03 0.00 0.02 -0.01 30 6 0.00 0.02 -0.02 0.02 0.02 -0.03 0.05 -0.06 0.00 31 1 -0.07 0.16 -0.03 0.02 0.01 0.00 -0.02 0.05 -0.01 32 1 -0.04 0.06 -0.05 0.02 -0.06 -0.06 -0.20 0.35 -0.10 33 1 -0.10 0.19 -0.02 0.01 -0.02 0.04 -0.15 0.26 -0.04 34 1 -0.05 0.05 -0.04 0.01 -0.07 -0.03 -0.20 0.33 -0.08 35 1 -0.09 0.14 -0.02 -0.00 -0.01 0.02 -0.02 0.04 0.00 36 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.07 -0.03 -0.04 37 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.03 0.02 0.02 38 6 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.00 -0.01 39 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.02 0.03 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 41 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.02 0.03 42 1 0.01 0.00 0.01 0.00 0.00 0.02 -0.03 -0.01 -0.01 43 1 0.01 0.00 0.00 0.02 0.02 0.01 -0.21 -0.10 -0.12 44 1 0.01 0.01 0.01 0.01 0.01 0.03 -0.15 -0.07 -0.08 45 1 0.00 0.01 -0.00 0.02 0.04 -0.01 -0.20 -0.10 -0.12 46 1 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 47 6 0.01 0.01 0.01 -0.02 0.08 0.07 0.04 -0.06 -0.05 48 6 0.01 -0.01 0.00 0.04 -0.06 -0.03 -0.02 0.03 0.03 49 6 0.00 -0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 -0.00 50 6 -0.01 -0.01 -0.01 0.01 -0.08 -0.06 -0.03 0.04 0.04 51 6 -0.00 0.01 -0.00 0.01 0.03 -0.02 0.00 -0.00 -0.01 52 6 0.01 0.00 -0.02 0.03 -0.03 -0.08 -0.02 0.04 0.03 53 1 -0.00 0.01 -0.01 -0.06 0.11 0.07 0.01 -0.03 -0.03 54 1 0.01 0.03 0.02 -0.12 0.37 0.32 0.11 -0.20 -0.19 55 1 -0.01 -0.01 0.00 -0.16 0.23 0.24 0.08 -0.15 -0.14 56 1 0.00 0.02 0.02 -0.15 0.34 0.31 0.12 -0.20 -0.18 57 1 -0.00 -0.01 -0.00 -0.06 0.07 0.08 0.01 -0.03 -0.03 58 59 60 A A A Frequencies -- 768.6674 772.7973 777.3131 Red. masses -- 2.3626 2.3396 3.4983 Frc consts -- 0.8225 0.8232 1.2454 IR Inten -- 11.0226 15.5381 22.5358 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.01 0.01 0.02 -0.03 -0.05 0.02 0.02 -0.07 2 8 0.05 -0.05 -0.01 -0.05 0.00 0.05 -0.10 -0.10 0.16 3 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.09 0.04 4 6 0.05 0.03 -0.01 0.02 0.02 0.00 0.19 0.13 -0.01 5 6 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.07 -0.12 6 1 -0.05 -0.01 -0.02 -0.03 -0.01 -0.03 -0.20 -0.04 -0.14 7 1 -0.00 -0.04 0.06 0.01 -0.03 0.04 -0.01 -0.15 0.26 8 1 -0.06 0.02 -0.09 -0.03 0.00 -0.05 -0.26 0.06 -0.41 9 1 0.07 -0.00 0.01 0.02 0.01 0.01 0.17 0.11 0.07 10 6 -0.04 -0.00 -0.01 -0.00 -0.00 0.01 -0.07 -0.01 -0.01 11 6 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.01 12 6 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.04 -0.08 -0.01 13 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 0.02 14 6 -0.00 0.02 -0.01 0.00 -0.00 0.01 -0.01 0.05 0.00 15 6 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.07 -0.00 16 1 0.02 0.03 0.02 0.02 -0.01 -0.05 0.05 0.04 -0.05 17 1 -0.06 -0.01 -0.00 0.01 -0.00 -0.05 -0.10 -0.02 -0.08 18 1 0.03 0.01 0.02 0.01 0.00 -0.04 0.08 0.00 -0.03 19 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 21 6 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.02 0.01 22 1 0.01 0.05 0.05 0.00 -0.03 -0.02 0.03 0.08 0.08 23 1 -0.01 -0.00 -0.04 0.01 0.01 0.03 -0.02 -0.03 -0.12 24 1 0.01 0.05 0.02 -0.00 -0.03 -0.01 0.01 0.06 0.01 25 6 0.02 -0.04 0.01 -0.08 0.15 -0.02 0.05 -0.08 0.03 26 6 -0.01 0.02 -0.00 0.06 -0.05 0.01 -0.01 0.05 -0.01 27 6 0.00 -0.00 0.01 0.01 0.03 -0.00 0.03 0.01 0.00 28 6 -0.02 0.03 -0.00 0.04 -0.09 -0.00 -0.03 0.04 -0.03 29 6 0.01 -0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.01 0.02 30 6 -0.00 0.02 -0.01 0.02 -0.07 0.03 -0.04 0.03 0.01 31 1 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 0.00 32 1 0.06 -0.12 0.01 -0.19 0.36 -0.04 0.12 -0.20 0.10 33 1 0.04 -0.09 0.03 -0.15 0.26 -0.08 0.10 -0.18 0.01 34 1 0.06 -0.11 0.03 -0.18 0.36 -0.03 0.13 -0.19 0.07 35 1 0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 36 6 0.14 0.07 0.08 0.11 0.05 0.06 -0.03 -0.02 -0.02 37 6 -0.07 -0.03 -0.04 -0.05 -0.02 -0.02 0.00 0.00 0.02 38 6 0.02 0.02 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 39 6 -0.09 -0.04 -0.05 -0.06 -0.04 -0.04 0.02 0.02 0.01 40 6 0.02 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 41 6 -0.07 -0.04 -0.04 -0.05 -0.02 -0.02 0.01 0.01 0.01 42 1 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 43 1 0.36 0.17 0.21 0.26 0.15 0.15 -0.08 -0.04 -0.05 44 1 0.24 0.13 0.15 0.21 0.09 0.11 -0.07 -0.03 -0.05 45 1 0.35 0.18 0.20 0.27 0.13 0.15 -0.08 -0.06 -0.04 46 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 47 6 0.05 -0.08 -0.07 -0.04 0.06 0.06 -0.04 0.06 0.05 48 6 -0.01 0.03 0.05 0.02 -0.03 -0.03 0.01 -0.01 -0.03 49 6 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 50 6 -0.05 0.04 0.04 0.02 -0.04 -0.04 0.03 -0.03 -0.03 51 6 0.00 0.01 -0.02 -0.00 0.00 0.01 -0.01 -0.01 0.02 52 6 -0.02 0.05 0.04 0.02 -0.04 -0.03 0.01 -0.03 -0.02 53 1 0.00 -0.04 -0.03 -0.01 0.01 0.02 -0.00 0.01 0.01 54 1 0.15 -0.22 -0.23 -0.10 0.17 0.16 -0.10 0.12 0.13 55 1 0.07 -0.18 -0.17 -0.07 0.13 0.11 -0.05 0.11 0.09 56 1 0.17 -0.21 -0.19 -0.10 0.16 0.15 -0.09 0.12 0.11 57 1 0.01 -0.03 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.02 61 62 63 A A A Frequencies -- 800.4908 861.3342 863.3256 Red. masses -- 1.5636 1.2501 1.2511 Frc consts -- 0.5903 0.5464 0.5494 IR Inten -- 19.5003 0.2718 0.1223 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 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.04 0.01 -0.00 0.01 0.00 -0.00 0.00 9 1 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 10 6 -0.02 0.01 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.02 0.01 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.02 -0.01 -0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.02 -0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.07 0.02 0.35 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.14 0.04 0.71 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.10 0.03 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 19 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.03 -0.01 -0.17 -0.01 -0.00 0.02 -0.00 0.00 0.02 21 6 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.03 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.02 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 1 -0.02 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 -0.05 0.01 0.01 -0.02 0.00 27 6 0.00 0.00 0.00 0.03 -0.05 0.01 0.01 -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 -0.03 0.05 -0.01 -0.01 0.02 -0.00 30 6 -0.00 -0.00 0.00 -0.03 0.05 -0.01 -0.01 0.01 -0.00 31 1 -0.00 0.00 0.00 0.17 -0.32 0.07 0.05 -0.09 0.02 32 1 -0.00 0.01 0.00 0.18 -0.32 0.07 0.06 -0.11 0.02 33 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 34 1 0.00 0.00 0.00 -0.19 0.33 -0.07 -0.06 0.10 -0.02 35 1 0.00 -0.01 -0.00 -0.18 0.31 -0.06 -0.06 0.10 -0.02 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 -0.04 -0.02 -0.03 38 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.03 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 40 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.03 0.03 41 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.03 0.03 42 1 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.36 -0.18 -0.21 43 1 0.01 0.00 0.01 0.02 0.01 0.01 -0.39 -0.20 -0.22 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.02 45 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.41 0.20 0.24 46 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.32 0.15 0.19 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 0.02 -0.03 -0.02 -0.01 0.01 0.01 49 6 -0.00 0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.01 0.01 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 -0.02 0.03 0.03 0.01 -0.01 -0.01 52 6 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.01 -0.01 -0.01 53 1 0.00 0.00 -0.00 0.11 -0.21 -0.22 -0.04 0.06 0.07 54 1 -0.00 0.01 0.01 0.12 -0.23 -0.21 -0.04 0.08 0.08 55 1 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.00 0.00 56 1 -0.00 0.01 0.01 -0.14 0.24 0.22 0.04 -0.08 -0.07 57 1 0.00 -0.00 -0.00 -0.11 0.19 0.19 0.04 -0.07 -0.07 64 65 66 A A A Frequencies -- 866.6691 902.9575 914.9699 Red. masses -- 1.2457 2.1469 2.0003 Frc consts -- 0.5513 1.0313 0.9867 IR Inten -- 1.2786 3.6334 32.6933 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 2 8 -0.00 -0.00 0.00 -0.05 -0.04 0.04 -0.03 0.15 -0.03 3 6 0.00 0.00 -0.00 0.19 0.05 -0.04 0.06 -0.10 0.09 4 6 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.01 -0.00 5 6 -0.00 0.00 0.00 -0.03 -0.03 0.06 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.01 0.12 0.06 -0.05 0.04 0.02 0.02 7 1 0.00 -0.00 0.00 0.03 0.07 -0.19 -0.02 0.05 -0.08 8 1 0.00 -0.00 0.01 0.22 -0.08 0.33 0.04 0.00 0.04 9 1 0.01 -0.01 -0.01 -0.02 0.06 -0.17 -0.02 0.06 -0.06 10 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.03 11 6 -0.00 0.00 0.00 -0.06 -0.06 0.00 -0.01 -0.01 -0.05 12 6 0.00 -0.00 -0.00 -0.07 -0.10 -0.01 -0.01 -0.03 -0.01 13 6 0.00 -0.00 0.00 0.06 -0.00 -0.00 0.00 0.00 0.09 14 6 0.00 -0.00 -0.00 -0.03 0.06 -0.01 -0.02 0.03 -0.01 15 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 0.01 -0.08 16 1 0.00 -0.00 0.00 0.03 0.02 -0.07 -0.10 0.05 0.47 17 1 -0.00 -0.00 0.00 -0.13 0.01 -0.01 -0.07 0.01 0.01 18 1 -0.00 0.00 0.00 0.04 0.04 0.09 0.11 -0.05 -0.49 19 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.02 -0.07 -0.08 -0.07 -0.09 0.01 0.30 21 6 0.00 0.00 -0.00 0.09 0.02 -0.04 0.02 -0.09 -0.02 22 1 -0.00 -0.00 -0.00 -0.24 -0.24 -0.42 -0.05 0.15 0.08 23 1 0.00 0.00 0.00 -0.17 -0.06 0.02 -0.11 -0.16 -0.43 24 1 0.00 -0.00 -0.00 -0.04 0.16 0.49 -0.00 0.18 0.09 25 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 26 6 -0.02 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.02 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.02 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 1 -0.13 0.23 -0.06 -0.01 0.01 -0.00 -0.00 0.01 -0.00 32 1 -0.15 0.28 -0.06 -0.00 0.00 0.00 -0.01 0.02 -0.01 33 1 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 34 1 0.15 -0.26 0.05 0.01 -0.01 0.00 0.01 -0.02 0.01 35 1 0.16 -0.26 0.05 -0.00 0.01 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 0.01 37 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 38 6 -0.02 -0.01 -0.01 -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 -0.01 -0.01 0.00 40 6 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 42 1 -0.12 -0.06 -0.07 0.01 0.01 0.01 -0.03 -0.02 -0.03 43 1 -0.13 -0.07 -0.08 -0.00 -0.00 -0.00 0.02 -0.00 0.01 44 1 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.05 0.02 0.03 45 1 0.14 0.07 0.08 -0.01 -0.01 -0.00 0.00 0.00 0.01 46 1 0.11 0.05 0.06 0.01 0.00 0.01 -0.04 -0.00 -0.04 47 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 0.02 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 49 6 0.02 -0.04 -0.03 -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 0.04 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 52 6 -0.02 0.03 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 0.12 -0.21 -0.22 0.00 0.01 0.01 0.01 -0.01 -0.01 54 1 0.14 -0.26 -0.25 -0.02 0.01 0.01 0.01 0.01 0.00 55 1 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 56 1 -0.15 0.26 0.24 0.01 -0.01 -0.01 -0.00 0.00 0.00 57 1 -0.13 0.21 0.21 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 67 68 69 A A A Frequencies -- 921.1996 933.5653 938.8948 Red. masses -- 1.6434 1.4190 1.4148 Frc consts -- 0.8217 0.7286 0.7348 IR Inten -- 19.5213 6.5906 8.0236 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 -0.02 0.10 -0.02 -0.01 0.03 -0.00 0.01 -0.03 0.00 3 6 0.02 -0.08 0.05 0.01 -0.03 0.01 -0.01 0.03 -0.00 4 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 6 1 0.02 0.01 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 -0.00 7 1 -0.00 0.02 -0.05 0.01 -0.01 0.00 0.01 -0.02 0.03 8 1 0.01 0.01 0.02 0.01 -0.02 0.02 -0.01 -0.00 -0.01 9 1 -0.00 0.02 -0.02 0.03 -0.03 -0.00 0.03 -0.03 0.00 10 6 0.01 -0.01 -0.04 0.01 -0.00 -0.04 -0.01 0.01 0.05 11 6 0.00 -0.00 -0.04 -0.02 0.01 0.07 0.02 -0.01 -0.10 12 6 -0.01 -0.01 0.04 0.00 -0.00 -0.02 -0.01 0.00 0.03 13 6 0.03 -0.01 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.02 -0.00 0.00 -0.01 0.00 -0.01 0.02 15 6 -0.02 0.02 0.10 -0.00 0.00 0.01 0.00 -0.00 -0.01 16 1 0.11 -0.02 -0.58 0.00 0.00 -0.01 -0.00 0.00 0.02 17 1 -0.01 -0.01 -0.13 -0.02 0.00 0.04 0.03 -0.01 -0.07 18 1 -0.11 0.02 0.60 0.01 -0.01 -0.01 -0.01 0.01 0.02 19 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.06 0.01 0.24 0.08 -0.03 -0.43 -0.11 0.05 0.60 21 6 0.01 -0.05 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.02 22 1 0.01 0.15 0.13 0.01 0.05 0.05 -0.02 -0.05 -0.07 23 1 -0.05 -0.09 -0.27 -0.01 -0.02 -0.08 -0.00 0.01 0.06 24 1 0.01 0.10 0.00 0.01 0.04 0.00 -0.01 -0.03 0.01 25 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.01 -0.02 0.00 26 6 0.00 -0.00 0.00 -0.04 0.07 -0.01 -0.02 0.03 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.04 -0.08 0.02 0.02 -0.03 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 -0.04 0.07 -0.02 -0.01 0.03 -0.01 31 1 -0.00 0.01 -0.00 0.23 -0.42 0.10 0.10 -0.17 0.03 32 1 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.00 33 1 -0.00 -0.00 0.00 -0.25 0.44 -0.09 -0.10 0.18 -0.05 34 1 0.01 -0.02 0.00 -0.03 0.04 -0.01 0.01 -0.02 0.00 35 1 -0.00 -0.00 -0.00 0.22 -0.39 0.08 0.09 -0.15 0.04 36 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.02 37 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.03 38 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.05 0.03 0.03 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 41 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.02 -0.02 42 1 -0.02 -0.02 -0.03 -0.00 -0.01 -0.01 0.27 0.14 0.16 43 1 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 -0.01 44 1 0.04 0.01 0.03 0.01 0.01 0.01 -0.33 -0.16 -0.18 45 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.02 0.02 46 1 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 0.28 0.13 0.16 47 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 48 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 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 0.01 -0.01 -0.01 0.01 -0.01 -0.01 51 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 52 6 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.02 53 1 0.00 -0.00 -0.01 0.03 -0.07 -0.07 0.04 -0.07 -0.07 54 1 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.02 0.02 55 1 -0.00 0.00 0.01 -0.04 0.07 0.07 -0.04 0.08 0.07 56 1 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 -0.00 -0.01 57 1 0.01 -0.00 -0.00 0.04 -0.07 -0.06 0.04 -0.07 -0.07 70 71 72 A A A Frequencies -- 942.4316 946.7470 988.3408 Red. masses -- 1.4533 1.3507 1.3255 Frc consts -- 0.7605 0.7133 0.7628 IR Inten -- 9.1696 1.7271 1.0864 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 3 6 -0.01 0.04 -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 -0.01 -0.02 0.00 5 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 6 1 -0.01 -0.01 0.01 0.02 0.00 0.02 -0.08 0.01 -0.16 7 1 0.00 -0.01 0.03 -0.02 0.02 -0.03 0.06 -0.08 0.08 8 1 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.06 -0.01 9 1 0.01 -0.01 0.01 0.01 0.02 -0.03 0.12 -0.17 0.05 10 6 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.02 -0.01 -0.08 -0.00 0.00 0.01 0.01 -0.00 -0.02 12 6 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.06 14 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.11 15 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.01 0.08 16 1 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.10 -0.03 -0.46 17 1 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.13 0.04 0.66 18 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.07 -0.02 -0.37 19 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.09 0.04 0.49 0.01 -0.00 -0.06 -0.02 0.01 0.10 21 6 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.02 -0.08 -0.09 0.01 0.00 0.01 -0.00 0.00 -0.00 23 1 0.01 0.03 0.12 0.01 0.00 0.00 -0.01 -0.01 -0.01 24 1 -0.01 -0.05 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 25 6 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 26 6 -0.02 0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.02 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 28 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 30 6 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 31 1 0.08 -0.15 0.04 -0.06 0.10 -0.04 0.04 -0.07 0.01 32 1 -0.01 0.02 -0.00 -0.02 0.04 -0.01 -0.04 0.08 -0.02 33 1 -0.08 0.16 -0.04 0.08 -0.13 0.04 0.02 -0.02 0.00 34 1 0.01 -0.03 -0.00 0.01 -0.03 0.00 0.03 -0.06 0.01 35 1 0.08 -0.13 0.04 -0.06 0.12 -0.03 -0.04 0.07 -0.01 36 6 -0.04 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 6 0.05 0.03 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.07 -0.03 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.00 40 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.06 0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 42 1 -0.33 -0.17 -0.18 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 43 1 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.01 44 1 0.39 0.20 0.22 0.05 0.02 0.03 0.00 -0.00 0.00 45 1 -0.06 -0.04 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 46 1 -0.32 -0.16 -0.18 -0.04 -0.02 -0.02 0.01 0.01 0.00 47 6 0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.00 -0.00 -0.00 48 6 -0.00 0.00 0.00 -0.04 0.06 0.06 0.00 -0.01 -0.01 49 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 50 6 0.00 -0.00 -0.00 0.04 -0.07 -0.07 -0.00 0.00 0.00 51 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 52 6 -0.00 0.00 0.00 -0.03 0.06 0.06 -0.00 0.01 0.01 53 1 0.01 -0.01 -0.02 0.20 -0.33 -0.34 0.03 -0.04 -0.04 54 1 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.03 0.04 0.04 55 1 -0.00 0.01 0.01 -0.23 0.41 0.37 0.01 -0.01 -0.01 56 1 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.02 -0.03 -0.03 57 1 0.00 -0.01 -0.01 0.20 -0.34 -0.33 -0.02 0.04 0.04 73 74 75 A A A Frequencies -- 990.0389 992.1304 994.5934 Red. masses -- 1.3815 1.2377 1.3847 Frc consts -- 0.7978 0.7178 0.8070 IR Inten -- 0.2876 14.9194 0.1669 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.04 0.05 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 -0.00 0.00 6 1 -0.01 0.00 -0.02 0.23 -0.01 0.45 0.01 -0.00 0.02 7 1 0.01 -0.01 0.00 -0.17 0.24 -0.23 -0.01 0.01 -0.00 8 1 0.01 -0.01 0.01 0.00 0.21 0.03 -0.00 0.01 -0.00 9 1 0.03 -0.02 -0.01 -0.34 0.48 -0.15 -0.02 0.02 -0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.00 14 6 -0.01 0.00 0.03 0.01 -0.01 -0.03 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.02 -0.00 0.00 0.03 0.00 0.00 -0.00 16 1 -0.02 0.00 0.12 0.02 -0.00 -0.16 -0.00 0.00 0.01 17 1 0.03 -0.01 -0.16 -0.04 0.01 0.20 0.00 -0.00 -0.01 18 1 -0.02 0.01 0.09 0.02 -0.01 -0.10 -0.00 0.00 0.00 19 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.01 -0.00 -0.07 -0.00 0.00 0.02 0.01 -0.00 -0.02 21 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.03 0.02 0.04 0.00 0.00 0.00 23 1 0.01 0.00 -0.00 0.03 0.02 0.02 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.02 0.00 -0.04 -0.06 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 26 6 0.04 -0.07 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 27 6 -0.03 0.06 -0.01 -0.00 0.03 -0.00 -0.00 0.00 -0.00 28 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 29 6 0.04 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 30 6 -0.04 0.07 -0.02 -0.00 0.02 -0.00 0.00 0.01 0.00 31 1 0.22 -0.39 0.09 0.06 -0.10 0.04 0.01 -0.02 0.01 32 1 -0.23 0.40 -0.09 -0.03 0.04 -0.01 -0.01 0.02 -0.01 33 1 0.04 -0.07 0.02 -0.04 0.05 -0.02 -0.00 -0.00 -0.00 34 1 0.18 -0.31 0.07 0.07 -0.10 0.04 0.01 -0.02 0.01 35 1 -0.22 0.35 -0.08 -0.04 0.06 -0.01 -0.01 0.02 -0.00 36 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 -0.04 -0.04 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.03 39 6 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 0.01 0.01 40 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.04 -0.05 41 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.08 0.04 0.05 42 1 0.00 -0.00 0.00 0.02 0.01 0.02 -0.43 -0.22 -0.25 43 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.43 0.22 0.24 44 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.11 -0.06 -0.07 45 1 0.01 0.00 0.01 0.02 0.01 0.01 -0.25 -0.13 -0.14 46 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.39 0.19 0.23 47 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 48 6 0.01 -0.03 -0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 49 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.01 50 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 0.02 -0.03 -0.03 -0.00 0.02 0.00 -0.00 0.01 0.01 52 6 -0.01 0.03 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.01 53 1 0.07 -0.13 -0.13 -0.05 0.06 0.08 -0.03 0.04 0.05 54 1 -0.09 0.16 0.15 0.04 -0.05 -0.06 0.02 -0.04 -0.04 55 1 0.04 -0.06 -0.06 0.01 -0.01 0.00 -0.00 0.00 0.01 56 1 0.05 -0.08 -0.08 -0.03 0.05 0.06 -0.02 0.03 0.03 57 1 -0.07 0.13 0.13 0.03 -0.06 -0.06 0.02 -0.04 -0.04 76 77 78 A A A Frequencies -- 996.9496 1006.5908 1007.1771 Red. masses -- 1.3740 1.3089 1.3169 Frc consts -- 0.8046 0.7814 0.7871 IR Inten -- 0.7458 0.1167 0.0740 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 -0.08 -0.00 -0.14 -0.01 -0.00 -0.01 -0.01 0.00 -0.03 7 1 0.06 -0.08 0.09 0.00 -0.01 0.01 0.01 -0.01 0.01 8 1 -0.02 -0.06 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 0.00 9 1 0.06 -0.14 0.09 0.00 -0.01 0.01 0.02 -0.03 0.01 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 17 1 0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.02 21 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.02 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 24 1 -0.00 0.02 0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 0.01 -0.03 0.01 0.01 -0.01 0.00 0.03 -0.04 -0.00 27 6 -0.02 0.03 -0.01 -0.01 0.02 -0.00 -0.04 0.07 -0.02 28 6 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.05 -0.07 0.03 29 6 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.03 0.06 -0.01 30 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 31 1 0.10 -0.17 0.06 -0.03 0.05 -0.01 -0.12 0.20 -0.05 32 1 -0.07 0.12 -0.03 0.05 -0.09 0.02 0.20 -0.37 0.08 33 1 -0.03 0.03 -0.01 -0.06 0.12 -0.02 -0.24 0.45 -0.08 34 1 0.09 -0.17 0.04 0.06 -0.12 0.02 0.25 -0.44 0.09 35 1 -0.11 0.16 -0.03 -0.04 0.07 -0.02 -0.14 0.26 -0.07 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 0.04 0.03 0.04 -0.01 -0.01 -0.01 38 6 -0.00 -0.00 0.00 -0.07 -0.04 -0.04 0.02 0.01 0.01 39 6 -0.00 -0.01 -0.00 0.07 0.02 0.04 -0.02 -0.01 -0.01 40 6 0.01 0.00 0.00 -0.05 -0.02 -0.03 0.01 0.01 0.01 41 6 -0.01 -0.00 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 42 1 0.05 0.03 0.03 -0.15 -0.08 -0.10 0.04 0.02 0.03 43 1 -0.06 -0.03 -0.04 0.31 0.16 0.18 -0.08 -0.04 -0.05 44 1 0.03 0.01 0.02 -0.38 -0.20 -0.22 0.11 0.05 0.06 45 1 0.01 0.01 0.01 0.43 0.21 0.25 -0.12 -0.06 -0.07 46 1 -0.04 -0.02 -0.02 -0.34 -0.15 -0.19 0.10 0.05 0.06 47 6 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 -0.04 0.05 0.06 0.00 -0.00 -0.00 0.01 -0.01 -0.02 49 6 0.02 -0.04 -0.05 -0.01 0.01 0.01 -0.01 0.02 0.01 50 6 0.02 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 51 6 -0.03 0.05 0.05 -0.00 0.01 0.01 -0.00 0.00 0.00 52 6 0.02 -0.05 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.01 53 1 -0.20 0.30 0.31 -0.01 0.03 0.02 0.02 -0.01 -0.01 54 1 0.16 -0.29 -0.27 0.03 -0.05 -0.05 0.01 -0.02 -0.02 55 1 0.00 0.04 0.04 -0.04 0.06 0.06 -0.04 0.06 0.05 56 1 -0.14 0.23 0.21 0.03 -0.06 -0.06 0.05 -0.08 -0.08 57 1 0.16 -0.30 -0.28 -0.01 0.03 0.03 -0.04 0.08 0.06 79 80 81 A A A Frequencies -- 1009.4672 1016.6524 1018.3099 Red. masses -- 1.3218 5.8653 6.0649 Frc consts -- 0.7936 3.5718 3.7054 IR Inten -- 0.1447 4.5753 1.2458 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 -0.01 0.01 0.00 -0.00 0.01 0.00 3 6 -0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 -0.01 -0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 5 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.00 -0.00 6 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.02 0.05 7 1 0.00 0.00 -0.02 -0.01 -0.01 0.05 -0.01 0.00 0.03 8 1 0.01 -0.01 0.02 -0.02 0.01 -0.03 -0.04 0.03 -0.06 9 1 0.04 -0.02 -0.03 -0.08 0.04 0.05 -0.06 0.02 0.04 10 6 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.14 -0.32 0.05 -0.04 0.10 -0.02 12 6 -0.00 -0.00 -0.00 0.03 0.08 -0.00 -0.01 -0.02 0.00 13 6 0.00 0.00 0.00 -0.31 -0.01 -0.06 0.09 0.00 0.02 14 6 0.00 0.00 0.00 0.02 -0.06 0.01 -0.01 0.02 -0.00 15 6 -0.00 -0.00 0.00 0.17 0.34 0.01 -0.05 -0.10 -0.00 16 1 -0.00 -0.00 0.00 0.10 0.39 0.02 -0.03 -0.11 -0.02 17 1 0.00 0.00 -0.00 -0.09 -0.11 -0.02 0.02 0.03 0.01 18 1 0.00 0.00 0.00 -0.32 -0.04 -0.06 0.09 0.01 0.01 19 35 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 0.02 -0.41 0.01 -0.01 0.13 0.03 21 6 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 0.00 0.00 22 1 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.02 -0.01 -0.02 23 1 0.00 -0.00 -0.01 -0.03 0.01 0.05 -0.01 -0.00 -0.00 24 1 -0.00 -0.01 -0.02 -0.00 0.04 0.11 0.00 0.01 0.04 25 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 26 6 0.01 -0.00 -0.01 0.07 0.02 -0.09 0.10 0.04 -0.12 27 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.01 -0.01 0.02 0.02 0.04 0.11 0.04 0.05 0.15 29 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.01 -0.02 -0.00 -0.09 -0.05 -0.02 -0.13 -0.09 -0.03 31 1 -0.06 0.07 -0.03 -0.09 -0.08 -0.01 -0.16 -0.05 -0.04 32 1 0.05 -0.10 0.02 -0.02 0.00 -0.01 0.00 -0.03 0.00 33 1 -0.04 0.09 -0.00 0.02 0.02 0.12 0.04 0.06 0.16 34 1 0.04 -0.07 0.01 0.00 0.02 -0.00 -0.00 0.02 -0.02 35 1 -0.01 0.03 -0.02 0.07 0.01 -0.10 0.12 0.01 -0.11 36 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 37 6 0.00 0.01 0.01 -0.03 0.03 0.02 0.05 -0.05 -0.05 38 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 6 0.01 -0.00 0.01 0.01 -0.04 0.01 -0.02 0.07 -0.02 40 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.01 0.00 -0.00 0.01 0.01 -0.04 -0.03 -0.02 0.07 42 1 -0.02 -0.01 -0.02 0.02 0.01 -0.04 -0.06 -0.02 0.06 43 1 0.04 0.02 0.02 0.01 0.00 -0.00 0.02 0.01 0.01 44 1 -0.04 -0.03 -0.02 0.01 -0.04 0.01 -0.03 0.07 -0.03 45 1 0.05 0.02 0.03 0.01 0.00 0.01 0.00 0.01 -0.00 46 1 -0.05 -0.02 -0.02 -0.03 0.02 0.02 0.08 -0.03 -0.04 47 6 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 -0.00 48 6 -0.02 0.04 0.03 -0.02 -0.05 0.04 -0.10 -0.25 0.19 49 6 0.03 -0.06 -0.06 -0.00 0.00 0.00 0.00 0.01 -0.00 50 6 -0.04 0.06 0.05 0.06 0.02 0.01 0.29 0.12 0.05 51 6 0.02 -0.05 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.00 52 6 -0.00 0.02 0.03 -0.04 0.03 -0.05 -0.19 0.13 -0.24 53 1 0.11 -0.17 -0.17 -0.04 0.03 -0.05 -0.15 0.16 -0.28 54 1 -0.16 0.28 0.27 -0.00 0.01 0.00 -0.02 0.05 0.04 55 1 0.18 -0.35 -0.32 0.06 0.02 0.02 0.31 0.12 0.04 56 1 -0.20 0.37 0.32 0.01 -0.01 -0.01 0.03 -0.02 -0.02 57 1 0.14 -0.23 -0.24 -0.01 -0.04 0.06 -0.06 -0.25 0.25 82 83 84 A A A Frequencies -- 1019.1596 1020.3258 1036.7749 Red. masses -- 5.9687 5.5251 1.8663 Frc consts -- 3.6527 3.3890 1.1819 IR Inten -- 2.7609 0.9609 10.7761 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 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 -0.00 0.02 0.02 0.01 0.14 0.11 4 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.07 0.01 0.03 5 6 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.09 -0.01 -0.00 6 1 -0.01 0.01 -0.06 0.01 0.01 -0.02 0.10 0.11 -0.16 7 1 0.02 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.08 -0.33 8 1 0.02 -0.03 0.03 0.03 -0.01 0.04 0.21 -0.07 0.30 9 1 0.07 -0.05 -0.02 0.04 -0.00 -0.04 0.39 -0.09 -0.35 10 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 11 6 0.03 -0.08 0.02 -0.02 0.04 -0.01 0.01 -0.04 0.01 12 6 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.00 13 6 -0.07 -0.00 -0.01 0.04 0.00 0.01 -0.02 0.01 -0.00 14 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 15 6 0.04 0.07 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 16 1 0.02 0.09 0.01 -0.02 -0.06 -0.01 -0.00 0.02 -0.01 17 1 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.01 0.01 0.00 18 1 -0.07 -0.00 -0.01 0.05 0.02 0.00 -0.02 0.07 -0.01 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.01 -0.10 -0.04 -0.01 0.06 0.05 0.01 -0.05 -0.02 21 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.08 -0.07 -0.06 22 1 0.00 0.02 0.02 0.01 0.01 0.01 0.12 0.10 0.18 23 1 -0.00 -0.02 -0.06 0.01 -0.01 -0.03 0.11 -0.02 -0.16 24 1 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.00 -0.12 -0.42 25 6 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 26 6 -0.06 -0.02 0.07 0.19 0.06 -0.23 0.00 0.00 0.00 27 6 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 28 6 -0.02 -0.03 -0.09 0.06 0.11 0.28 0.00 0.00 -0.00 29 6 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 30 6 0.08 0.04 0.02 -0.26 -0.14 -0.06 -0.01 -0.00 0.00 31 1 0.05 0.11 -0.00 -0.20 -0.29 0.00 0.00 -0.02 0.01 32 1 0.03 -0.03 0.01 -0.08 0.08 -0.03 0.01 0.02 0.01 33 1 -0.03 -0.01 -0.10 0.10 0.03 0.32 0.01 0.00 -0.01 34 1 0.00 -0.02 0.01 -0.02 0.08 -0.03 -0.01 0.00 0.00 35 1 -0.07 -0.01 0.07 0.22 0.02 -0.23 0.02 0.00 0.02 36 6 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 37 6 0.24 -0.21 -0.20 0.05 -0.05 -0.04 -0.01 0.01 0.01 38 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 39 6 -0.09 0.33 -0.11 -0.02 0.07 -0.03 0.00 -0.01 0.00 40 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 41 6 -0.12 -0.11 0.32 -0.03 -0.02 0.07 0.00 0.00 -0.01 42 1 -0.19 -0.08 0.32 -0.05 -0.03 0.06 0.01 -0.00 -0.01 43 1 0.03 0.02 0.04 0.01 0.01 0.02 -0.01 0.01 0.01 44 1 -0.15 0.32 -0.14 -0.04 0.07 -0.03 0.01 -0.01 -0.01 45 1 0.06 0.06 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 46 1 0.16 -0.23 -0.27 0.04 -0.05 -0.05 -0.01 0.01 0.01 47 6 0.00 -0.00 0.00 0.02 0.02 0.01 0.02 0.01 0.00 48 6 0.00 0.02 -0.01 0.06 0.14 -0.11 -0.00 -0.02 0.02 49 6 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.02 0.02 -0.03 50 6 -0.02 -0.00 0.00 -0.15 -0.07 -0.03 0.01 0.00 -0.00 51 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.01 -0.03 0.04 52 6 0.01 -0.00 0.01 0.11 -0.09 0.11 -0.00 0.01 -0.03 53 1 0.03 -0.01 -0.00 -0.01 0.01 0.28 -0.00 0.15 0.05 54 1 -0.01 0.02 0.02 0.06 -0.11 -0.10 0.04 -0.08 0.00 55 1 -0.01 -0.03 -0.02 -0.19 -0.02 0.03 -0.01 0.04 -0.00 56 1 -0.02 0.04 0.03 -0.01 -0.03 -0.02 0.02 0.04 -0.05 57 1 0.02 -0.02 -0.05 0.03 0.15 -0.12 0.01 -0.02 0.03 85 86 87 A A A Frequencies -- 1046.2839 1047.2206 1048.5120 Red. masses -- 3.5064 3.2881 2.9795 Frc consts -- 2.2616 2.1246 1.9299 IR Inten -- 0.7844 0.3713 1.8459 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 0.01 0.02 2 8 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.01 -0.02 0.01 0.03 0.03 0.00 0.01 0.01 4 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.00 6 1 0.00 -0.01 0.04 0.02 0.03 -0.07 -0.01 0.01 -0.04 7 1 -0.01 0.01 0.02 0.01 0.01 -0.08 0.01 -0.01 -0.01 8 1 -0.02 0.02 -0.02 0.05 -0.03 0.07 0.01 -0.02 0.02 9 1 -0.05 0.03 0.02 0.10 -0.04 -0.07 0.03 -0.02 -0.01 10 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 21 6 0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.01 23 1 -0.00 0.01 0.02 0.03 0.00 -0.01 0.00 -0.00 -0.01 24 1 0.00 0.01 0.02 -0.00 -0.04 -0.11 0.00 -0.00 -0.01 25 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.03 -0.04 -0.10 26 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.09 -0.05 0.00 27 6 0.05 0.03 -0.00 0.01 0.01 -0.00 0.22 0.12 -0.03 28 6 0.00 0.00 0.02 0.01 0.00 0.01 0.02 0.03 0.09 29 6 -0.04 -0.02 0.03 -0.02 -0.01 0.01 -0.19 -0.08 0.14 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.07 0.03 -0.07 31 1 0.03 0.01 -0.06 0.01 0.01 -0.05 0.14 -0.01 -0.35 32 1 -0.09 -0.06 -0.02 -0.02 -0.02 0.00 -0.42 -0.25 -0.08 33 1 -0.01 0.00 0.03 0.02 0.02 0.00 0.02 0.04 0.11 34 1 0.07 0.02 -0.07 0.02 0.00 -0.04 0.31 0.10 -0.38 35 1 -0.06 -0.04 -0.05 -0.02 -0.01 -0.00 -0.25 -0.20 -0.18 36 6 -0.04 0.13 -0.04 -0.03 0.09 -0.03 0.01 -0.03 0.01 37 6 0.03 0.01 -0.07 0.02 0.02 -0.05 -0.01 -0.01 0.02 38 6 -0.10 -0.03 0.20 -0.07 -0.03 0.15 0.02 0.01 -0.05 39 6 0.02 -0.06 0.03 0.01 -0.05 0.02 -0.01 0.02 -0.01 40 6 0.13 -0.09 -0.16 0.10 -0.07 -0.12 -0.03 0.02 0.04 41 6 -0.05 0.03 0.05 -0.03 0.02 0.04 0.01 -0.01 -0.01 42 1 -0.14 0.20 0.07 -0.12 0.15 0.04 0.02 -0.05 -0.02 43 1 0.15 0.09 -0.34 0.12 0.08 -0.26 -0.03 -0.03 0.09 44 1 0.01 -0.07 0.03 0.02 -0.06 0.02 -0.01 0.02 0.00 45 1 -0.22 0.18 0.24 -0.16 0.14 0.19 0.06 -0.04 -0.06 46 1 0.04 0.16 -0.20 0.01 0.13 -0.17 -0.01 -0.05 0.05 47 6 0.09 0.04 0.01 -0.11 -0.05 -0.01 0.00 -0.00 -0.00 48 6 0.04 -0.02 0.04 -0.04 0.03 -0.05 -0.00 0.01 -0.01 49 6 -0.07 0.08 -0.13 0.08 -0.10 0.16 0.00 -0.01 0.01 50 6 -0.07 -0.03 -0.01 0.08 0.03 0.02 0.01 0.00 0.00 51 6 -0.01 -0.12 0.12 0.02 0.15 -0.15 0.00 0.01 -0.01 52 6 0.01 0.04 -0.03 -0.02 -0.05 0.04 -0.01 -0.00 0.00 53 1 0.13 0.15 -0.07 -0.19 -0.19 0.09 -0.04 -0.03 0.02 54 1 0.18 -0.12 0.23 -0.21 0.15 -0.30 -0.02 0.01 -0.03 55 1 -0.08 -0.03 -0.00 0.10 0.03 0.03 0.01 -0.00 0.01 56 1 0.08 0.21 -0.21 -0.12 -0.28 0.25 -0.03 -0.03 0.02 57 1 0.18 0.01 0.15 -0.21 0.01 -0.16 -0.02 -0.00 -0.03 88 89 90 A A A Frequencies -- 1079.2117 1083.4702 1092.1894 Red. masses -- 3.1085 2.2340 2.2682 Frc consts -- 2.1331 1.5451 1.5941 IR Inten -- 22.6927 47.2371 26.0102 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 2 8 0.02 0.03 -0.05 -0.01 0.03 -0.02 0.00 0.02 -0.01 3 6 0.00 0.08 0.14 0.06 -0.13 -0.02 0.02 -0.03 0.02 4 6 0.01 -0.11 0.28 0.05 -0.01 0.01 0.05 -0.03 0.07 5 6 -0.02 0.01 -0.19 -0.05 0.02 0.01 -0.05 0.01 -0.03 6 1 -0.06 -0.03 0.10 0.01 0.06 -0.17 0.01 0.05 -0.12 7 1 -0.18 0.13 -0.13 0.05 -0.01 -0.10 0.00 0.02 -0.13 8 1 -0.20 0.18 -0.35 0.10 -0.08 0.14 0.05 -0.03 0.07 9 1 -0.15 -0.04 0.43 -0.08 0.09 0.04 -0.02 0.03 0.07 10 6 0.03 0.01 -0.03 0.10 -0.04 0.05 -0.00 -0.02 0.00 11 6 0.02 -0.01 0.02 -0.01 0.06 -0.02 -0.07 -0.03 -0.01 12 6 -0.04 -0.07 -0.00 -0.03 -0.08 0.00 0.06 0.16 0.00 13 6 -0.03 0.01 -0.01 -0.05 -0.08 -0.00 0.12 0.01 0.02 14 6 -0.01 0.04 -0.00 -0.07 0.14 -0.02 0.00 -0.10 0.01 15 6 0.01 -0.01 0.01 0.08 0.02 0.01 -0.04 0.04 -0.01 16 1 0.04 -0.02 -0.03 0.29 -0.09 0.07 -0.22 0.14 -0.05 17 1 0.07 0.09 0.01 -0.09 0.14 -0.02 -0.31 -0.29 -0.04 18 1 -0.04 0.07 -0.01 -0.06 -0.40 0.01 0.13 0.03 0.02 19 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 20 1 0.13 0.03 -0.04 -0.05 0.04 0.04 -0.47 -0.25 -0.07 21 6 0.04 0.02 -0.11 -0.08 0.09 -0.01 -0.01 0.04 -0.02 22 1 -0.11 -0.25 -0.37 0.16 -0.14 0.02 0.02 -0.11 -0.09 23 1 -0.08 -0.01 0.11 0.18 0.19 0.42 0.02 0.05 0.17 24 1 -0.02 -0.08 0.10 -0.02 -0.30 -0.27 -0.01 -0.10 -0.02 25 6 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 31 1 0.00 -0.01 0.03 0.00 0.01 0.02 0.00 -0.02 -0.01 32 1 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 33 1 -0.00 -0.00 -0.01 -0.03 -0.02 0.02 0.02 0.01 -0.01 34 1 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 -0.00 -0.02 35 1 0.02 -0.00 0.02 -0.01 -0.03 -0.03 0.01 0.01 0.01 36 6 0.01 -0.02 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.00 37 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 38 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 39 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 40 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 42 1 -0.01 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.00 43 1 -0.00 0.03 -0.03 0.00 -0.06 0.04 -0.00 -0.01 0.01 44 1 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 -0.01 45 1 -0.01 0.02 -0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.00 46 1 0.02 0.05 -0.03 0.01 -0.06 0.05 0.00 -0.00 0.01 47 6 0.01 0.01 0.02 -0.03 -0.02 -0.00 -0.14 -0.06 -0.02 48 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 49 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.05 0.01 0.02 50 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 51 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.02 0.00 52 6 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 53 1 -0.05 -0.08 -0.02 0.04 0.03 -0.03 0.17 0.18 -0.06 54 1 0.03 0.02 0.03 0.06 0.01 0.03 0.19 0.02 0.08 55 1 0.01 -0.05 0.06 -0.01 -0.02 0.01 -0.06 -0.01 -0.03 56 1 -0.04 -0.02 -0.01 0.04 0.03 -0.01 0.19 0.15 -0.03 57 1 0.04 0.03 0.03 0.06 -0.00 0.03 0.16 -0.02 0.10 91 92 93 A A A Frequencies -- 1092.9379 1095.9027 1099.8567 Red. masses -- 2.3700 2.4100 1.7019 Frc consts -- 1.6680 1.7053 1.2130 IR Inten -- 12.9953 24.1647 0.9100 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 2 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 0.02 -0.04 -0.00 -0.01 0.03 0.00 0.00 -0.00 -0.00 4 6 0.03 -0.02 0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.01 5 6 -0.03 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 6 1 0.02 0.04 -0.09 0.00 -0.01 0.03 0.00 -0.01 0.02 7 1 0.02 0.01 -0.09 -0.01 0.01 0.00 0.00 -0.00 0.02 8 1 0.05 -0.03 0.07 -0.02 0.02 -0.03 -0.00 0.01 -0.00 9 1 -0.03 0.04 0.03 0.02 -0.02 -0.00 0.01 -0.01 -0.02 10 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 11 6 -0.05 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 12 6 0.03 0.09 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 13 6 0.07 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 14 6 -0.01 -0.05 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 15 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 16 1 -0.09 0.08 -0.02 -0.02 -0.01 -0.00 0.03 -0.01 0.00 17 1 -0.22 -0.17 -0.03 0.07 0.03 0.01 -0.02 0.00 -0.00 18 1 0.08 -0.05 0.02 -0.01 0.08 -0.01 -0.00 -0.05 0.00 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.33 -0.16 -0.04 0.11 0.04 0.01 -0.03 -0.01 -0.02 21 6 -0.02 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 22 1 0.04 -0.07 -0.03 -0.02 0.03 0.01 0.01 0.01 0.02 23 1 0.04 0.05 0.14 -0.02 -0.02 -0.06 0.01 0.00 -0.01 24 1 -0.01 -0.09 -0.05 0.00 0.04 0.02 0.00 -0.00 -0.01 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 0.05 0.02 -0.04 26 6 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.11 27 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.06 -0.04 -0.03 28 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.07 0.03 -0.03 29 6 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 0.08 30 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.06 -0.05 -0.08 31 1 -0.01 0.02 0.04 -0.01 -0.00 -0.02 0.00 -0.09 -0.35 32 1 0.02 0.01 0.01 0.02 0.02 0.04 0.11 0.11 0.24 33 1 -0.05 -0.02 0.01 0.05 0.02 -0.03 0.45 0.21 -0.19 34 1 -0.01 0.01 0.06 -0.00 -0.01 -0.00 -0.02 -0.06 -0.20 35 1 0.01 -0.00 -0.01 0.02 0.03 0.04 0.18 0.19 0.32 36 6 -0.01 0.05 -0.01 -0.07 0.26 -0.09 -0.00 -0.02 0.03 37 6 0.00 -0.01 0.00 -0.02 -0.00 0.04 0.02 -0.03 -0.00 38 6 0.01 -0.01 -0.00 0.02 -0.09 0.04 0.00 0.02 -0.02 39 6 -0.01 0.02 0.00 -0.03 0.10 -0.04 -0.01 -0.01 0.03 40 6 0.01 -0.02 0.00 0.02 -0.08 0.02 0.01 -0.01 -0.01 41 6 0.00 0.00 -0.01 0.03 -0.04 -0.03 -0.00 0.03 -0.02 42 1 0.03 -0.02 -0.01 0.24 -0.36 -0.07 -0.07 0.14 -0.01 43 1 0.01 -0.08 0.06 0.01 -0.35 0.28 0.01 -0.03 0.01 44 1 -0.04 0.03 0.04 -0.01 0.10 -0.08 -0.09 0.01 0.14 45 1 0.03 -0.05 -0.01 0.23 -0.43 -0.00 -0.05 0.11 -0.01 46 1 0.01 -0.07 0.07 -0.04 -0.24 0.28 0.02 -0.08 0.05 47 6 0.23 0.09 0.04 -0.03 -0.02 0.00 0.00 -0.02 0.02 48 6 -0.00 0.03 -0.04 0.02 0.01 0.00 0.04 0.03 -0.01 49 6 -0.09 -0.01 -0.03 -0.00 0.00 -0.01 -0.03 0.01 -0.03 50 6 0.09 0.02 0.03 -0.01 -0.02 0.01 0.00 -0.02 0.03 51 6 -0.05 -0.03 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 52 6 -0.04 -0.03 0.02 -0.02 0.00 -0.01 -0.04 -0.00 -0.02 53 1 -0.30 -0.31 0.09 -0.03 -0.01 -0.01 -0.15 -0.08 0.02 54 1 -0.27 -0.01 -0.10 0.09 0.02 0.03 0.12 0.03 0.04 55 1 0.11 -0.05 0.11 0.01 -0.07 0.08 0.03 -0.15 0.18 56 1 -0.32 -0.25 0.04 -0.01 0.00 -0.01 -0.08 -0.04 -0.01 57 1 -0.21 0.05 -0.13 0.12 0.02 0.06 0.17 0.03 0.06 94 95 96 A A A Frequencies -- 1102.4563 1107.1520 1110.9129 Red. masses -- 1.7200 1.7303 2.8437 Frc consts -- 1.2317 1.2496 2.0677 IR Inten -- 2.6516 5.9887 15.1521 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.04 2 8 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 3 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.02 4 6 0.00 -0.00 0.01 0.01 0.00 -0.02 -0.00 0.01 0.01 5 6 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.01 -0.01 6 1 0.00 0.00 -0.01 0.01 0.02 -0.05 0.02 -0.01 0.05 7 1 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.02 0.02 -0.01 8 1 0.00 -0.00 0.01 0.03 -0.04 0.06 -0.01 0.03 -0.02 9 1 0.01 0.00 -0.01 0.02 -0.00 -0.04 0.01 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 11 6 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 12 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 14 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 15 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 16 1 -0.04 0.01 -0.01 -0.04 0.01 -0.00 -0.04 0.02 -0.01 17 1 0.04 0.01 0.01 0.04 0.01 0.01 0.01 -0.01 0.00 18 1 -0.00 0.08 -0.01 -0.00 0.07 -0.01 0.00 0.07 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 0.02 0.01 0.06 0.03 0.02 0.03 0.01 0.01 21 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 22 1 -0.01 -0.00 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 23 1 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 24 1 -0.00 0.01 0.03 0.00 0.01 0.00 -0.00 -0.02 -0.00 25 6 -0.02 -0.02 -0.03 -0.03 -0.02 -0.01 0.08 0.12 0.31 26 6 0.01 0.00 -0.03 0.01 -0.00 -0.05 -0.05 -0.03 0.01 27 6 0.02 0.02 0.02 0.03 0.02 0.02 -0.06 -0.05 -0.08 28 6 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 0.02 0.03 0.09 29 6 0.01 0.00 -0.00 0.02 0.01 -0.03 0.01 -0.02 -0.11 30 6 0.01 0.01 0.02 0.03 0.02 0.04 0.03 0.01 -0.02 31 1 -0.02 0.03 0.15 -0.02 0.06 0.19 0.12 -0.01 -0.38 32 1 0.01 0.00 -0.01 -0.02 -0.03 -0.07 -0.21 -0.19 -0.34 33 1 -0.12 -0.06 0.03 -0.22 -0.11 0.08 0.03 0.03 0.08 34 1 -0.00 0.02 0.12 0.00 0.03 0.15 0.02 -0.07 -0.45 35 1 -0.00 -0.01 -0.05 -0.06 -0.07 -0.13 -0.28 -0.23 -0.23 36 6 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.01 0.02 0.01 37 6 0.05 -0.10 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 38 6 0.02 0.04 -0.06 -0.00 0.01 -0.01 0.00 0.01 -0.01 39 6 -0.05 0.01 0.07 0.00 -0.01 0.00 -0.01 0.01 0.02 40 6 0.05 -0.06 -0.03 -0.00 0.01 -0.00 0.01 -0.02 -0.01 41 6 0.00 0.09 -0.08 -0.00 0.01 0.00 0.00 0.02 -0.02 42 1 -0.15 0.34 -0.06 -0.02 0.05 0.01 -0.02 0.07 -0.01 43 1 0.05 -0.23 0.13 -0.00 0.04 -0.03 0.01 -0.07 0.03 44 1 -0.32 0.09 0.49 0.00 -0.01 0.01 -0.08 0.02 0.12 45 1 -0.09 0.23 -0.04 -0.03 0.05 -0.00 -0.02 0.04 -0.01 46 1 0.03 -0.38 0.25 0.01 0.03 -0.03 0.01 -0.10 0.07 47 6 -0.02 0.00 -0.01 -0.03 -0.06 0.04 0.01 0.00 0.01 48 6 -0.01 -0.01 0.00 0.09 0.07 -0.01 0.01 0.01 -0.00 49 6 0.01 -0.00 0.01 -0.04 0.02 -0.05 -0.01 0.00 -0.01 50 6 -0.00 0.01 -0.01 0.00 -0.06 0.06 0.00 -0.01 0.01 51 6 -0.00 -0.01 0.00 0.05 0.06 -0.04 0.00 0.00 -0.00 52 6 0.02 0.00 0.01 -0.10 0.00 -0.05 -0.01 -0.00 -0.01 53 1 0.07 0.05 -0.01 -0.27 -0.18 -0.01 -0.07 -0.03 0.03 54 1 -0.03 -0.01 -0.01 0.27 0.08 0.09 0.04 0.00 0.01 55 1 -0.02 0.06 -0.07 0.07 -0.35 0.42 0.01 -0.05 0.06 56 1 0.05 0.02 0.00 -0.16 -0.08 -0.01 -0.02 -0.01 -0.01 57 1 -0.05 -0.01 -0.01 0.41 0.08 0.17 0.04 0.02 0.03 97 98 99 A A A Frequencies -- 1119.5113 1132.3066 1174.7805 Red. masses -- 2.0123 1.8295 2.6708 Frc consts -- 1.4859 1.3820 2.1717 IR Inten -- 8.0228 6.4084 9.2880 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 2 8 0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.04 3 6 -0.02 -0.09 -0.09 0.07 -0.05 0.01 -0.04 -0.12 0.26 4 6 0.14 -0.05 0.04 -0.06 0.01 -0.04 0.00 0.07 -0.11 5 6 -0.11 0.03 0.00 0.05 0.00 0.01 0.04 -0.00 0.05 6 1 0.05 0.14 -0.34 -0.05 -0.05 0.08 0.01 -0.01 0.02 7 1 0.09 -0.01 -0.28 -0.00 -0.04 0.15 0.04 -0.04 0.10 8 1 0.19 -0.16 0.29 -0.06 0.01 -0.10 0.00 -0.00 0.00 9 1 -0.17 0.21 0.11 -0.08 -0.02 0.04 0.24 0.02 -0.42 10 6 -0.10 0.03 0.00 0.13 0.01 0.03 -0.09 -0.02 -0.06 11 6 0.06 -0.01 0.01 0.06 -0.06 0.01 0.01 0.01 0.01 12 6 -0.00 -0.02 0.00 -0.08 -0.09 -0.01 0.02 0.03 0.00 13 6 -0.03 0.05 -0.01 0.03 0.07 0.00 -0.01 0.00 -0.00 14 6 0.05 -0.04 0.01 -0.01 -0.01 -0.00 0.03 -0.03 0.01 15 6 -0.06 -0.03 -0.02 -0.08 0.01 -0.02 -0.03 0.00 0.00 16 1 -0.14 0.01 0.00 -0.50 0.25 -0.12 0.00 -0.02 -0.04 17 1 0.25 0.06 0.04 -0.03 -0.02 -0.00 0.11 0.02 0.02 18 1 -0.03 0.33 -0.03 0.04 0.60 -0.03 -0.01 0.02 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.39 0.18 0.09 0.04 -0.08 0.02 0.25 0.14 -0.02 21 6 0.03 0.04 0.03 -0.07 0.03 -0.00 0.02 0.08 -0.12 22 1 -0.01 -0.02 -0.02 0.13 -0.04 0.09 -0.06 -0.34 -0.40 23 1 -0.02 0.03 0.12 0.12 0.09 0.14 -0.07 0.06 0.35 24 1 0.00 0.03 0.15 -0.01 -0.19 -0.25 -0.05 -0.23 0.15 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 26 6 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.01 -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 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 30 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 31 1 0.01 -0.02 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 32 1 0.02 0.02 0.03 0.01 0.01 0.02 0.02 0.02 0.03 33 1 0.07 0.04 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.01 34 1 -0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.02 35 1 0.03 0.02 0.04 0.02 0.01 0.02 -0.01 0.01 0.00 36 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 37 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 39 6 0.00 -0.00 -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 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 42 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.00 43 1 -0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.02 -0.02 44 1 0.02 -0.01 -0.04 0.01 -0.00 -0.02 0.00 0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 46 1 -0.00 0.03 -0.02 -0.00 0.02 -0.01 0.00 0.03 -0.02 47 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 48 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 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 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 53 1 0.02 0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 0.01 54 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.03 55 1 -0.00 0.02 -0.03 -0.00 0.01 -0.02 0.01 -0.02 0.02 56 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 57 1 -0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 100 101 102 A A A Frequencies -- 1182.7684 1184.6608 1185.2961 Red. masses -- 1.1372 1.1446 1.1402 Frc consts -- 0.9373 0.9465 0.9438 IR Inten -- 0.4548 0.3484 0.4474 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 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 6 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 7 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.02 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 9 1 -0.02 0.01 0.01 0.02 -0.01 0.00 -0.07 0.04 0.02 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 18 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 24 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.00 -0.01 -0.01 0.01 0.05 0.00 -0.00 -0.01 28 6 -0.01 -0.00 0.00 0.06 0.03 -0.02 -0.01 -0.00 0.00 29 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.02 -0.04 0.01 0.16 0.01 -0.01 -0.02 32 1 0.04 0.03 0.04 -0.29 -0.23 -0.30 0.05 0.04 0.05 33 1 -0.07 -0.04 0.03 0.54 0.26 -0.22 -0.09 -0.04 0.04 34 1 0.02 -0.01 -0.07 -0.11 0.04 0.48 0.02 -0.01 -0.09 35 1 0.02 0.01 0.02 -0.10 -0.09 -0.11 0.02 0.02 0.03 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 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 6 0.03 -0.05 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 39 6 -0.04 0.01 0.06 -0.00 0.00 0.01 0.01 -0.00 -0.01 40 6 -0.00 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.00 41 6 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.08 -0.14 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.00 43 1 0.01 0.35 -0.33 0.00 0.04 -0.04 -0.00 -0.06 0.05 44 1 -0.35 0.09 0.53 -0.04 0.01 0.06 0.06 -0.02 -0.09 45 1 0.25 -0.43 -0.06 0.03 -0.05 -0.01 -0.04 0.07 0.01 46 1 0.01 0.14 -0.13 0.00 0.02 -0.02 -0.00 -0.03 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 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 49 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.04 0.03 -0.01 50 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 51 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.02 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 53 1 0.01 0.01 -0.00 0.03 0.03 -0.01 0.13 0.12 -0.04 54 1 -0.05 -0.00 -0.03 -0.10 -0.00 -0.05 -0.43 -0.02 -0.24 55 1 0.01 -0.06 0.07 0.02 -0.08 0.10 0.09 -0.39 0.48 56 1 0.05 0.05 -0.02 0.06 0.05 -0.02 0.34 0.31 -0.12 57 1 -0.03 -0.00 -0.02 -0.02 0.00 -0.01 -0.14 0.00 -0.08 103 104 105 A A A Frequencies -- 1187.6832 1196.1327 1212.0938 Red. masses -- 1.7169 1.1455 1.1578 Frc consts -- 1.4269 0.9656 1.0022 IR Inten -- 13.1018 0.5436 2.9833 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 0.00 0.00 0.00 2 8 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.06 -0.10 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.06 0.11 0.10 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.01 -0.08 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.12 -0.03 0.25 0.00 0.00 -0.00 0.01 0.00 0.00 7 1 -0.19 0.18 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 8 1 -0.01 0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.64 -0.47 -0.04 0.01 -0.01 0.00 0.02 -0.01 -0.00 10 6 -0.06 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.01 0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 12 6 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.01 -0.05 0.01 0.00 -0.00 0.00 14 6 0.01 -0.01 0.00 0.07 0.03 0.01 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.01 -0.05 0.03 -0.01 -0.00 0.00 -0.00 16 1 0.00 -0.01 0.02 -0.44 0.25 -0.10 -0.01 0.01 -0.00 17 1 0.03 -0.00 0.01 0.59 0.33 0.10 0.02 0.01 0.00 18 1 -0.00 0.01 -0.00 0.01 -0.46 0.03 0.00 -0.02 0.00 19 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.12 0.08 0.05 -0.18 -0.11 -0.03 0.00 0.00 0.00 21 6 -0.01 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.06 -0.01 0.05 -0.00 -0.01 -0.00 0.00 0.00 0.01 23 1 0.06 0.05 0.09 -0.00 -0.00 -0.01 0.00 0.00 -0.00 24 1 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 25 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.04 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 29 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.04 31 1 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.08 -0.03 -0.35 32 1 0.03 0.03 0.04 -0.02 -0.01 -0.02 0.22 0.17 0.23 33 1 -0.04 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 34 1 0.01 0.00 -0.02 0.00 -0.00 -0.01 -0.08 0.03 0.36 35 1 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.22 -0.19 -0.24 36 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 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 0.01 0.00 -0.02 0.02 0.00 43 1 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -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 -0.04 -0.00 -0.02 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 50 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.03 0.00 0.01 52 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 53 1 0.03 0.07 0.01 0.00 0.00 -0.00 -0.24 -0.21 0.08 54 1 -0.09 -0.01 -0.06 -0.00 0.00 -0.00 0.28 0.01 0.16 55 1 0.01 -0.06 0.07 0.00 -0.00 0.00 0.01 -0.01 0.01 56 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.26 0.23 -0.09 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.01 -0.16 106 107 108 A A A Frequencies -- 1214.9897 1216.6281 1269.0838 Red. masses -- 1.1568 1.1593 3.0600 Frc consts -- 1.0062 1.0110 2.9037 IR Inten -- 5.9133 1.2624 37.9070 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 0.01 0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.32 0.04 0.02 4 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.08 -0.08 0.03 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.05 -0.01 6 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.14 -0.06 0.01 7 1 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.03 -0.07 0.21 8 1 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.06 -0.05 -0.14 9 1 -0.03 0.02 0.01 0.03 -0.02 -0.01 -0.33 0.19 -0.05 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.20 0.01 -0.03 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.08 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.05 0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 16 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.16 -0.10 0.03 17 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.13 -0.01 0.03 18 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.22 0.01 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.38 0.22 0.07 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 -0.01 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.20 -0.02 0.19 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.26 0.10 -0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.09 -0.32 25 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 27 6 -0.00 0.00 0.02 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 29 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 30 6 0.01 -0.00 -0.03 -0.01 0.00 0.04 -0.00 -0.00 -0.00 31 1 0.05 -0.02 -0.20 -0.06 0.03 0.26 -0.00 -0.00 0.01 32 1 0.13 0.10 0.14 -0.16 -0.13 -0.17 -0.00 -0.00 -0.00 33 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 34 1 -0.04 0.01 0.18 0.06 -0.02 -0.24 0.00 -0.00 -0.02 35 1 -0.13 -0.10 -0.13 0.16 0.14 0.17 0.01 0.01 0.01 36 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 37 6 0.00 0.03 -0.03 0.00 0.03 -0.03 -0.00 0.00 -0.00 38 6 0.02 -0.03 -0.00 0.02 -0.03 -0.00 -0.00 -0.00 0.00 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 40 6 0.00 -0.03 0.03 0.00 -0.03 0.02 -0.00 0.00 0.00 41 6 -0.03 0.05 0.01 -0.02 0.04 0.00 -0.00 0.00 0.00 42 1 -0.20 0.34 0.04 -0.17 0.29 0.03 -0.01 0.02 0.00 43 1 -0.01 -0.28 0.27 -0.01 -0.24 0.23 -0.00 -0.00 0.00 44 1 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 45 1 0.18 -0.31 -0.04 0.14 -0.25 -0.03 0.01 -0.01 -0.00 46 1 0.02 0.27 -0.26 0.01 0.23 -0.22 -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 0.03 0.00 0.02 -0.03 -0.00 -0.02 0.00 -0.00 0.00 49 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 -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 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 -0.00 0.00 52 6 0.02 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 53 1 0.18 0.17 -0.05 -0.19 -0.18 0.06 0.00 -0.02 -0.01 54 1 -0.21 -0.01 -0.12 0.23 0.01 0.13 -0.02 0.00 -0.01 55 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 56 1 -0.18 -0.16 0.06 0.20 0.17 -0.07 0.00 -0.00 0.00 57 1 0.21 0.01 0.12 -0.24 -0.01 -0.13 0.02 -0.00 0.01 109 110 111 A A A Frequencies -- 1297.3072 1299.4129 1302.5538 Red. masses -- 3.0653 4.4629 4.7332 Frc consts -- 3.0396 4.4398 4.7315 IR Inten -- 0.8335 6.9529 2.9781 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 0.00 -0.01 2 8 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 3 6 0.03 -0.05 0.01 0.01 -0.03 0.01 0.00 0.02 -0.01 4 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 7 1 -0.01 0.01 0.02 0.00 -0.00 0.01 0.00 -0.01 0.02 8 1 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.00 9 1 0.01 -0.00 -0.02 -0.00 0.01 -0.02 -0.03 0.01 0.01 10 6 -0.04 0.24 -0.02 -0.02 0.10 -0.01 0.00 -0.01 0.00 11 6 -0.10 -0.06 -0.02 -0.04 -0.02 -0.01 0.00 0.00 0.00 12 6 0.18 -0.13 0.05 0.08 -0.05 0.02 -0.01 0.01 -0.00 13 6 -0.03 0.10 -0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 14 6 -0.10 -0.06 -0.02 -0.04 -0.03 -0.01 0.01 0.00 0.00 15 6 0.06 -0.06 0.02 0.03 -0.03 0.01 -0.00 0.00 -0.00 16 1 0.21 -0.15 0.05 0.09 -0.06 0.02 -0.01 0.01 -0.00 17 1 0.44 0.25 0.07 0.19 0.11 0.03 -0.03 -0.02 -0.01 18 1 -0.03 0.22 -0.02 -0.02 0.11 -0.01 0.00 -0.03 0.00 19 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.53 -0.30 -0.08 -0.22 -0.13 -0.03 0.04 0.02 0.01 21 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 22 1 0.05 -0.02 0.02 0.02 -0.02 0.00 -0.00 0.01 0.01 23 1 0.03 0.03 0.05 0.01 0.01 0.04 0.01 -0.00 -0.01 24 1 -0.01 -0.04 -0.02 -0.01 -0.03 -0.00 0.00 0.01 -0.01 25 6 -0.06 -0.03 0.03 0.24 0.11 -0.10 0.16 0.08 -0.08 26 6 0.03 0.02 0.02 -0.11 -0.08 -0.07 -0.08 -0.05 -0.05 27 6 0.01 -0.00 -0.04 -0.04 0.00 0.14 -0.03 0.00 0.09 28 6 -0.03 -0.01 0.01 0.10 0.05 -0.04 0.07 0.03 -0.03 29 6 0.03 0.02 0.02 -0.10 -0.07 -0.08 -0.07 -0.05 -0.05 30 6 0.02 0.00 -0.04 -0.07 -0.00 0.14 -0.05 -0.01 0.09 31 1 0.02 0.00 -0.06 -0.08 -0.01 0.22 -0.06 -0.00 0.16 32 1 -0.05 -0.04 -0.06 0.19 0.15 0.23 0.13 0.11 0.16 33 1 0.05 0.02 -0.02 -0.19 -0.09 0.08 -0.12 -0.06 0.05 34 1 -0.02 0.01 0.09 0.06 -0.03 -0.31 0.04 -0.01 -0.21 35 1 0.04 0.03 0.03 -0.13 -0.10 -0.10 -0.10 -0.08 -0.08 36 6 -0.04 0.01 0.06 0.12 -0.02 -0.17 -0.12 0.03 0.21 37 6 0.01 0.02 -0.03 -0.02 -0.07 0.09 0.02 0.08 -0.11 38 6 0.02 -0.03 -0.01 -0.06 0.09 0.02 0.07 -0.11 -0.03 39 6 -0.02 0.00 0.03 0.05 -0.01 -0.07 -0.06 0.02 0.09 40 6 0.00 0.02 -0.03 -0.01 -0.07 0.08 0.01 0.09 -0.09 41 6 0.02 -0.03 -0.01 -0.06 0.09 0.03 0.07 -0.11 -0.04 42 1 0.03 -0.04 -0.01 -0.09 0.13 0.04 0.08 -0.12 -0.03 43 1 -0.00 -0.06 0.05 0.00 0.17 -0.15 -0.00 -0.19 0.17 44 1 0.03 -0.01 -0.05 -0.08 0.02 0.13 0.10 -0.02 -0.15 45 1 -0.04 0.07 0.00 0.11 -0.20 -0.02 -0.13 0.23 0.02 46 1 0.01 0.04 -0.05 -0.01 -0.10 0.13 0.02 0.11 -0.14 47 6 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.05 -0.14 0.17 48 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.02 -0.07 49 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.07 0.08 -0.04 50 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 0.07 51 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.00 -0.06 52 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.07 0.08 -0.05 53 1 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.13 0.15 -0.06 54 1 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.23 0.01 0.11 55 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.09 -0.11 56 1 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.21 -0.17 0.06 57 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.20 0.02 -0.13 112 113 114 A A A Frequencies -- 1309.5470 1334.9203 1356.9285 Red. masses -- 5.0007 1.8301 1.4782 Frc consts -- 5.0527 1.9215 1.6036 IR Inten -- 1.8016 3.4928 1.0381 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 -0.03 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 6 1 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 7 1 -0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.01 -0.02 8 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.00 9 1 0.00 -0.02 0.01 0.01 -0.03 0.07 0.01 -0.02 0.03 10 6 0.00 -0.00 0.00 0.05 0.03 0.01 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.12 -0.08 -0.02 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.02 0.15 -0.01 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.13 -0.06 0.03 0.00 -0.00 0.00 16 1 -0.01 0.00 -0.00 -0.41 0.26 -0.10 -0.01 0.00 -0.00 17 1 -0.01 -0.00 -0.00 -0.19 -0.11 -0.03 -0.01 -0.00 -0.00 18 1 0.00 -0.01 0.00 0.02 -0.49 0.03 0.00 -0.01 0.00 19 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.01 0.00 0.00 0.53 0.30 0.08 0.01 0.01 0.00 21 6 -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 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.01 0.01 -0.03 -0.01 -0.00 -0.00 0.00 25 6 -0.10 -0.05 0.05 0.00 0.00 -0.00 -0.02 -0.01 0.01 26 6 0.05 0.04 0.04 0.00 0.00 0.01 -0.02 -0.02 -0.04 27 6 0.02 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.02 28 6 -0.05 -0.02 0.02 -0.00 -0.00 0.00 0.04 0.02 -0.02 29 6 0.05 0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.02 30 6 0.03 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.05 31 1 0.04 -0.01 -0.09 -0.01 0.00 0.03 0.07 -0.02 -0.26 32 1 -0.09 -0.07 -0.10 0.00 0.00 0.01 -0.06 -0.05 -0.07 33 1 0.08 0.04 -0.03 0.01 0.00 -0.00 -0.11 -0.05 0.04 34 1 -0.03 0.01 0.14 0.00 -0.00 -0.02 -0.02 0.01 0.09 35 1 0.05 0.04 0.03 -0.02 -0.01 -0.01 0.17 0.13 0.16 36 6 0.11 -0.01 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.01 37 6 -0.02 -0.06 0.08 -0.00 0.00 -0.00 -0.00 0.02 -0.01 38 6 -0.05 0.08 0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.05 -0.01 -0.07 0.00 -0.00 -0.00 -0.01 0.00 0.02 40 6 -0.01 -0.07 0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.00 41 6 -0.05 0.08 0.03 -0.00 0.00 0.00 0.01 -0.02 0.00 42 1 -0.06 0.09 0.02 -0.00 0.01 0.00 -0.06 0.09 0.02 43 1 0.01 0.14 -0.12 0.00 0.00 -0.00 -0.00 0.03 -0.02 44 1 -0.07 0.01 0.10 0.00 -0.00 -0.00 0.03 -0.01 -0.04 45 1 0.10 -0.18 -0.01 0.00 -0.01 -0.00 0.02 -0.04 -0.00 46 1 -0.01 -0.09 0.12 -0.00 -0.00 0.00 -0.01 -0.09 0.08 47 6 0.06 -0.20 0.24 -0.00 0.00 -0.00 -0.01 0.04 -0.04 48 6 -0.13 0.02 -0.11 0.00 0.00 0.00 -0.09 -0.02 -0.03 49 6 0.11 0.12 -0.06 -0.00 -0.00 0.00 0.03 0.02 -0.00 50 6 0.02 -0.09 0.11 -0.00 0.00 -0.00 0.01 -0.06 0.07 51 6 -0.15 0.01 -0.09 0.00 0.00 0.00 -0.03 -0.01 -0.01 52 6 0.11 0.12 -0.07 -0.00 -0.00 0.00 0.08 0.05 -0.01 53 1 0.14 0.18 -0.06 0.00 0.00 -0.00 -0.37 -0.35 0.16 54 1 0.33 0.01 0.16 -0.00 0.00 -0.00 -0.18 -0.02 -0.09 55 1 -0.03 0.13 -0.17 0.00 -0.00 0.00 -0.04 0.15 -0.19 56 1 -0.28 -0.23 0.07 0.00 0.00 -0.00 0.14 0.12 -0.04 57 1 -0.23 0.04 -0.15 -0.00 -0.00 -0.00 0.48 0.00 0.30 115 116 117 A A A Frequencies -- 1358.2660 1363.0322 1373.9341 Red. masses -- 1.4162 1.4139 1.3823 Frc consts -- 1.5394 1.5477 1.5374 IR Inten -- 0.8101 1.6170 7.6028 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 -0.01 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.03 0.07 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.06 -0.12 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.06 0.00 6 1 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.19 0.06 0.08 7 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.11 8 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.06 0.08 0.14 9 1 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.13 -0.29 0.86 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 16 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.07 -0.04 0.01 17 1 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.01 18 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 19 35 -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 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.03 0.06 23 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 0.01 0.06 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.05 25 6 0.00 -0.00 0.00 0.05 0.02 -0.02 0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.04 0.04 0.07 0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.08 -0.04 0.03 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.01 0.00 -0.02 -0.09 0.00 -0.00 -0.00 31 1 -0.01 -0.00 0.03 -0.16 0.05 0.55 -0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.12 0.10 0.14 0.00 0.00 0.00 33 1 0.01 0.01 -0.00 0.22 0.10 -0.09 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.04 -0.02 -0.21 0.00 0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.34 -0.27 -0.32 -0.00 -0.00 -0.00 36 6 0.04 -0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 -0.01 0.09 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 6 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 39 6 -0.05 0.01 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 40 6 -0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 6 0.03 -0.08 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.31 0.51 0.09 -0.01 0.02 0.00 -0.00 0.00 0.00 43 1 -0.00 0.16 -0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.14 -0.04 -0.22 0.00 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.12 -0.22 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 1 -0.05 -0.44 0.45 -0.00 -0.02 0.02 -0.00 -0.00 0.00 47 6 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.00 -0.00 0.00 48 6 0.02 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 49 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 50 6 -0.00 0.01 -0.01 0.01 -0.03 0.03 -0.00 0.00 -0.00 51 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 52 6 -0.02 -0.01 0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 53 1 0.07 0.07 -0.03 -0.19 -0.19 0.07 0.02 0.01 -0.02 54 1 0.04 0.00 0.02 -0.09 -0.01 -0.04 0.00 0.00 0.00 55 1 0.01 -0.03 0.04 -0.02 0.08 -0.09 0.00 -0.01 0.01 56 1 -0.03 -0.02 0.01 0.08 0.07 -0.02 -0.01 -0.00 0.00 57 1 -0.09 -0.00 -0.06 0.23 0.00 0.14 -0.02 -0.00 -0.01 118 119 120 A A A Frequencies -- 1409.5083 1419.1496 1445.3023 Red. masses -- 1.2241 1.2118 2.8309 Frc consts -- 1.4329 1.4379 3.4841 IR Inten -- 7.0446 3.1396 18.8186 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 0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.05 0.01 4 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 5 6 0.01 0.01 -0.01 -0.04 0.05 -0.12 0.00 -0.00 0.01 6 1 -0.03 -0.02 0.04 0.06 0.01 0.56 -0.02 -0.01 -0.03 7 1 0.00 -0.02 0.04 0.05 -0.35 0.43 0.01 0.04 -0.07 8 1 0.02 -0.03 0.00 0.40 -0.21 0.36 -0.04 -0.02 -0.04 9 1 0.01 0.04 -0.11 0.02 0.00 -0.02 -0.02 -0.01 0.06 10 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.06 -0.22 0.00 11 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.12 0.10 -0.03 12 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.22 -0.03 0.05 13 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.06 -0.10 -0.01 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.07 -0.02 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.10 0.03 0.02 16 1 -0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.42 0.35 -0.11 17 1 -0.02 -0.01 -0.00 0.00 0.01 0.00 0.06 0.16 0.00 18 1 0.00 -0.04 0.00 -0.00 0.03 -0.00 -0.06 0.65 -0.05 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.03 0.20 -0.01 21 6 -0.02 -0.07 -0.12 0.01 0.01 0.01 -0.00 -0.02 -0.01 22 1 0.17 0.42 0.33 -0.03 -0.02 -0.03 0.02 0.02 0.03 23 1 0.15 0.04 0.57 -0.03 -0.01 -0.03 0.06 0.01 0.02 24 1 -0.12 0.30 0.43 0.01 -0.02 -0.03 -0.01 0.07 0.04 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 0.01 -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 -0.01 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 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 -0.01 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 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 56 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 57 1 0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 1467.1838 1467.2914 1470.4707 Red. masses -- 2.0235 2.0123 2.0410 Frc consts -- 2.5664 2.5526 2.6002 IR Inten -- 12.3418 10.2063 11.4398 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 0.00 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 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.03 7 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.03 8 1 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.05 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.01 0.01 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 24 1 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 25 6 0.00 -0.00 0.00 -0.08 -0.04 0.03 -0.08 -0.04 0.03 26 6 0.00 0.00 0.00 0.03 0.01 -0.06 0.03 0.01 -0.06 27 6 -0.00 0.00 0.00 0.01 0.03 0.10 0.01 0.03 0.10 28 6 -0.00 -0.00 -0.00 -0.06 -0.03 0.02 -0.06 -0.03 0.02 29 6 0.00 0.00 0.00 -0.03 -0.04 -0.09 -0.03 -0.04 -0.10 30 6 -0.00 0.00 0.00 0.05 0.03 0.04 0.05 0.04 0.04 31 1 0.00 -0.00 -0.00 0.08 0.03 -0.08 0.09 0.03 -0.10 32 1 -0.00 0.00 -0.00 0.23 0.16 0.17 0.23 0.17 0.17 33 1 0.00 0.00 -0.00 0.37 0.18 -0.15 0.38 0.18 -0.15 34 1 0.00 -0.00 -0.00 0.12 -0.00 -0.33 0.12 0.00 -0.32 35 1 0.00 -0.00 -0.00 0.08 0.04 -0.02 0.09 0.05 -0.01 36 6 0.07 -0.02 -0.11 -0.02 0.00 0.02 0.02 -0.00 -0.03 37 6 -0.05 0.07 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.00 38 6 0.04 -0.13 0.04 -0.01 0.03 -0.01 0.01 -0.03 0.01 39 6 0.05 -0.01 -0.08 -0.01 0.00 0.02 0.01 -0.00 -0.02 40 6 -0.03 0.12 -0.06 0.01 -0.03 0.01 -0.01 0.03 -0.01 41 6 -0.02 -0.05 0.07 0.01 0.01 -0.02 -0.00 -0.01 0.02 42 1 -0.07 0.04 0.10 0.02 -0.01 -0.02 -0.02 0.01 0.02 43 1 -0.06 -0.29 0.35 0.01 0.07 -0.09 -0.01 -0.07 0.08 44 1 -0.32 0.08 0.49 0.08 -0.02 -0.12 -0.08 0.02 0.12 45 1 -0.25 0.36 0.12 0.06 -0.09 -0.03 -0.06 0.08 0.03 46 1 -0.07 -0.04 0.14 0.01 0.01 -0.04 -0.01 -0.01 0.04 47 6 -0.01 0.03 -0.03 -0.01 0.06 -0.07 0.01 -0.06 0.07 48 6 -0.02 -0.02 0.01 -0.04 -0.05 0.03 0.04 0.05 -0.02 49 6 0.04 0.02 0.00 0.09 0.05 0.01 -0.09 -0.04 -0.01 50 6 -0.01 0.02 -0.02 -0.01 0.04 -0.05 0.01 -0.04 0.05 51 6 -0.04 -0.01 -0.01 -0.09 -0.03 -0.02 0.09 0.03 0.02 52 6 0.02 -0.01 0.02 0.05 -0.01 0.04 -0.05 0.01 -0.04 53 1 0.00 -0.03 0.03 0.00 -0.06 0.06 0.01 0.07 -0.07 54 1 0.13 -0.01 0.09 0.27 -0.03 0.19 -0.26 0.03 -0.18 55 1 0.03 -0.12 0.15 0.06 -0.26 0.33 -0.06 0.26 -0.32 56 1 -0.10 -0.11 0.06 -0.21 -0.23 0.12 0.20 0.22 -0.12 57 1 0.02 -0.03 0.04 0.05 -0.05 0.08 -0.05 0.05 -0.08 124 125 126 A A A Frequencies -- 1486.7061 1489.4547 1493.2276 Red. masses -- 1.0543 1.0526 1.0916 Frc consts -- 1.3730 1.3759 1.4340 IR Inten -- 1.1927 13.7552 4.6463 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 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.01 0.00 5 6 -0.01 -0.00 -0.00 0.01 -0.04 -0.03 0.01 -0.00 -0.01 6 1 0.05 0.03 0.01 0.01 0.02 -0.39 -0.05 -0.02 -0.07 7 1 0.03 -0.04 0.00 -0.40 0.10 0.46 -0.11 0.05 0.09 8 1 -0.01 0.02 -0.00 0.19 0.55 0.29 0.06 0.07 0.07 9 1 0.01 0.00 -0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.02 10 6 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 11 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.00 12 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 13 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 14 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.03 0.02 0.00 15 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 16 1 -0.03 0.01 -0.02 0.02 -0.00 0.01 -0.09 0.03 -0.02 17 1 -0.04 -0.02 -0.01 0.04 0.03 0.01 -0.12 -0.06 -0.02 18 1 -0.01 -0.03 0.00 0.01 0.03 -0.00 -0.02 -0.05 -0.00 19 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.03 -0.02 -0.00 0.03 0.02 0.01 -0.08 -0.04 -0.01 21 6 -0.04 -0.03 0.02 0.01 -0.01 0.00 -0.03 0.04 -0.02 22 1 -0.03 -0.36 -0.20 -0.10 0.05 -0.03 0.56 -0.31 0.19 23 1 0.65 0.18 -0.10 -0.00 -0.00 0.07 0.06 0.02 -0.37 24 1 -0.00 0.58 -0.02 0.02 0.06 -0.08 -0.14 -0.25 0.49 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 0.01 -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 0.01 -0.00 0.00 -0.00 31 1 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 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 0.00 -0.00 -0.02 -0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 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 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 1 -0.00 -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 -0.00 -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 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 56 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 57 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 127 128 129 A A A Frequencies -- 1497.9871 1508.8622 1519.3918 Red. masses -- 1.0620 1.9863 1.9558 Frc consts -- 1.4041 2.6643 2.6602 IR Inten -- 9.3698 29.1068 6.2820 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 0.00 -0.01 0.04 -0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 5 6 -0.04 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 6 1 0.59 0.33 -0.07 -0.10 -0.06 -0.03 -0.04 -0.02 0.01 7 1 0.33 -0.42 0.10 -0.09 0.09 0.01 -0.02 0.02 0.00 8 1 -0.21 0.37 -0.15 0.05 -0.01 0.05 0.02 -0.03 0.02 9 1 -0.00 0.03 -0.10 -0.01 -0.01 0.06 0.00 0.00 0.00 10 6 -0.01 0.00 -0.00 -0.12 0.02 -0.02 0.00 -0.00 0.00 11 6 0.01 0.01 0.00 0.08 0.07 0.01 0.00 -0.00 0.00 12 6 0.01 -0.01 0.00 0.04 -0.10 0.01 -0.00 0.00 -0.00 13 6 -0.01 0.01 -0.00 -0.09 0.07 -0.02 0.00 0.00 0.00 14 6 0.01 0.01 0.00 0.14 0.08 0.02 -0.00 -0.00 -0.00 15 6 0.01 -0.01 0.00 0.02 -0.09 0.01 -0.00 0.00 -0.00 16 1 -0.05 0.02 -0.00 -0.36 0.11 -0.08 0.00 -0.00 0.00 17 1 -0.06 -0.03 -0.01 -0.48 -0.28 -0.08 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.00 -0.11 -0.25 -0.01 0.00 -0.00 0.00 19 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.04 -0.02 -0.01 -0.35 -0.17 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 22 1 0.03 0.03 0.03 -0.24 0.16 -0.07 0.01 -0.01 0.00 23 1 -0.05 -0.01 0.00 -0.09 -0.02 0.17 0.00 0.00 -0.01 24 1 -0.01 -0.06 0.02 0.07 0.04 -0.23 -0.00 -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 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 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 -0.01 -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 0.01 0.00 -0.00 -0.01 32 1 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 33 1 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 35 1 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 36 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.04 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.09 38 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.08 -0.05 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 -0.02 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.09 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.09 -0.04 42 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.22 0.41 0.02 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.29 -0.23 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.08 -0.03 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.34 0.00 46 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.32 -0.25 47 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.01 48 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.05 -0.01 0.04 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.05 -0.03 50 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 51 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.04 52 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.04 0.05 -0.03 53 1 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.20 -0.16 0.05 54 1 -0.03 -0.00 -0.01 0.01 0.00 0.00 -0.20 -0.03 -0.09 55 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.00 56 1 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.18 -0.13 0.04 57 1 -0.04 -0.00 -0.02 0.01 0.00 0.00 -0.23 -0.03 -0.11 130 131 132 A A A Frequencies -- 1520.9447 1522.1525 1599.3938 Red. masses -- 1.9490 1.9626 5.6779 Frc consts -- 2.6564 2.6791 8.5575 IR Inten -- 10.1295 5.6166 39.7324 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 0.01 0.03 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 0.05 0.03 -0.02 -0.04 -0.02 -0.02 0.01 0.01 0.00 7 1 0.03 -0.03 0.00 -0.05 0.04 0.02 0.01 -0.01 -0.01 8 1 -0.03 0.04 -0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.30 0.01 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.19 0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.18 0.02 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.36 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.23 -0.01 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.19 -0.02 16 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.31 -0.01 0.07 17 1 0.01 0.00 0.00 0.01 0.01 0.00 0.34 0.02 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.50 0.04 19 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.01 0.00 0.00 0.01 0.01 -0.00 -0.30 -0.05 -0.05 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.01 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.04 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 25 6 0.00 0.01 0.03 0.02 0.03 0.10 0.01 0.00 -0.00 26 6 -0.03 -0.02 -0.01 -0.10 -0.07 -0.05 -0.01 -0.01 -0.00 27 6 0.02 0.00 -0.03 0.07 0.02 -0.10 0.01 0.00 -0.00 28 6 0.00 0.01 0.02 0.01 0.02 0.08 -0.02 -0.01 0.00 29 6 -0.03 -0.02 -0.01 -0.10 -0.06 -0.05 0.01 0.01 0.00 30 6 0.02 0.00 -0.03 0.06 0.01 -0.10 -0.01 -0.00 0.00 31 1 -0.02 0.02 0.13 -0.07 0.07 0.46 -0.00 -0.00 -0.02 32 1 0.07 0.06 0.09 0.23 0.19 0.31 -0.01 -0.01 -0.02 33 1 0.01 0.01 0.02 0.04 0.04 0.09 0.02 0.01 -0.01 34 1 -0.01 0.02 0.12 -0.05 0.06 0.41 0.01 0.00 -0.00 35 1 0.08 0.07 0.10 0.27 0.23 0.34 0.00 0.00 0.01 36 6 -0.01 0.05 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 37 6 -0.02 -0.03 0.05 0.00 0.01 -0.01 -0.00 -0.01 0.01 38 6 0.04 -0.05 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 39 6 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 40 6 -0.02 -0.03 0.05 0.00 0.01 -0.01 0.01 0.01 -0.02 41 6 0.04 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 42 1 -0.12 0.24 0.01 0.03 -0.05 -0.00 0.01 -0.02 0.00 43 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.01 -0.02 0.01 44 1 -0.01 0.05 -0.02 0.00 -0.01 0.01 0.02 -0.01 -0.03 45 1 -0.10 0.20 0.00 0.02 -0.05 0.00 0.00 0.00 -0.01 46 1 -0.01 0.18 -0.14 0.00 -0.04 0.03 -0.00 0.02 -0.01 47 6 0.08 0.03 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 48 6 -0.08 0.02 -0.07 0.02 -0.01 0.02 0.00 -0.00 0.00 49 6 -0.05 -0.07 0.05 0.02 0.02 -0.02 -0.00 0.00 -0.00 50 6 0.07 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 51 6 -0.07 0.03 -0.07 0.02 -0.01 0.02 -0.00 0.00 -0.00 52 6 -0.06 -0.08 0.05 0.02 0.02 -0.02 -0.00 -0.00 0.00 53 1 0.33 0.25 -0.08 -0.11 -0.09 0.02 0.00 0.00 -0.00 54 1 0.33 0.05 0.14 -0.10 -0.01 -0.04 0.00 0.00 0.00 55 1 0.07 0.05 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 56 1 0.28 0.22 -0.06 -0.09 -0.07 0.02 -0.00 0.00 -0.00 57 1 0.36 0.05 0.18 -0.11 -0.02 -0.05 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 1609.2352 1610.4209 1612.4087 Red. masses -- 4.9264 4.8325 4.8970 Frc consts -- 7.5166 7.3841 7.5011 IR Inten -- 0.1702 1.3248 0.7247 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 0.00 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 0.01 0.01 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 8 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 9 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 10 6 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 14 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 15 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 16 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 17 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 19 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 -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 0.01 0.00 -0.01 -0.13 -0.06 0.06 -0.13 -0.06 0.06 26 6 -0.01 -0.01 -0.00 0.11 0.07 0.02 0.11 0.07 0.02 27 6 0.01 0.00 -0.01 -0.11 -0.04 0.09 -0.11 -0.04 0.08 28 6 -0.02 -0.01 0.01 0.22 0.10 -0.09 0.21 0.10 -0.08 29 6 0.01 0.00 -0.01 -0.13 -0.07 0.02 -0.13 -0.07 0.01 30 6 -0.01 -0.00 0.02 0.09 0.02 -0.12 0.08 0.02 -0.11 31 1 0.00 -0.01 -0.03 -0.00 0.06 0.26 0.00 0.06 0.24 32 1 0.01 0.00 -0.01 -0.02 0.02 0.16 -0.01 0.03 0.16 33 1 0.04 0.02 -0.01 -0.34 -0.16 0.13 -0.32 -0.15 0.13 34 1 0.01 0.01 0.02 -0.07 -0.07 -0.14 -0.07 -0.07 -0.12 35 1 0.01 0.01 0.02 -0.08 -0.09 -0.19 -0.08 -0.09 -0.18 36 6 0.11 -0.00 -0.19 -0.01 0.00 0.01 0.02 0.00 -0.04 37 6 -0.05 -0.11 0.19 0.01 0.00 -0.01 -0.01 -0.02 0.04 38 6 0.10 -0.02 -0.15 -0.01 0.01 0.01 0.02 -0.01 -0.03 39 6 -0.18 0.02 0.30 0.01 -0.01 -0.02 -0.03 0.00 0.05 40 6 0.09 0.07 -0.21 -0.01 0.00 0.01 0.01 0.01 -0.04 41 6 -0.09 0.06 0.11 0.01 -0.01 -0.01 -0.02 0.01 0.02 42 1 0.09 -0.27 0.07 -0.01 0.02 -0.00 0.01 -0.04 0.01 43 1 0.08 -0.26 0.09 -0.01 0.01 0.00 0.01 -0.04 0.01 44 1 0.30 -0.11 -0.43 -0.02 0.00 0.03 0.05 -0.02 -0.08 45 1 0.03 0.11 -0.15 0.01 -0.02 0.01 0.00 0.03 -0.03 46 1 -0.03 0.30 -0.20 0.00 -0.02 0.01 -0.01 0.06 -0.04 47 6 -0.01 0.02 -0.03 -0.04 0.10 -0.12 0.04 -0.10 0.13 48 6 0.03 -0.01 0.03 0.10 -0.04 0.10 -0.11 0.04 -0.11 49 6 -0.00 0.02 -0.03 0.00 0.09 -0.10 0.00 -0.10 0.11 50 6 0.01 -0.04 0.05 0.04 -0.15 0.19 -0.04 0.16 -0.20 51 6 -0.02 0.02 -0.03 -0.07 0.07 -0.11 0.07 -0.07 0.12 52 6 -0.01 -0.02 0.02 -0.03 -0.09 0.07 0.03 0.09 -0.07 53 1 0.05 0.02 0.00 0.18 0.10 -0.01 -0.18 -0.10 -0.00 54 1 0.04 0.02 0.00 0.14 0.08 -0.01 -0.15 -0.08 0.00 55 1 -0.01 0.06 -0.08 -0.05 0.24 -0.30 0.05 -0.24 0.30 56 1 -0.03 -0.00 -0.02 -0.14 -0.02 -0.07 0.14 0.02 0.07 57 1 -0.06 -0.02 -0.02 -0.24 -0.06 -0.09 0.25 0.06 0.10 136 137 138 A A A Frequencies -- 1624.6302 1625.2270 1627.1220 Red. masses -- 5.0927 5.0813 5.0925 Frc consts -- 7.9197 7.9077 7.9437 IR Inten -- 0.4281 0.4178 1.0187 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -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 0.01 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 0.01 -0.00 0.00 -0.02 0.01 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.00 0.00 12 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.01 15 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.01 0.01 16 1 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.05 0.04 -0.01 17 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.03 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.02 0.00 19 35 -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 -0.02 -0.02 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 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 -0.01 25 6 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.03 0.05 0.14 26 6 -0.02 -0.02 -0.04 0.03 0.02 0.05 -0.11 -0.11 -0.22 27 6 0.00 0.01 0.05 -0.00 -0.01 -0.06 0.00 0.06 0.27 28 6 -0.01 -0.01 -0.02 0.02 0.01 0.03 -0.04 -0.05 -0.13 29 6 0.02 0.02 0.04 -0.03 -0.03 -0.05 0.13 0.12 0.22 30 6 -0.00 -0.01 -0.04 0.00 0.01 0.05 -0.00 -0.06 -0.25 31 1 -0.03 -0.00 0.05 0.03 0.00 -0.06 -0.14 -0.01 0.30 32 1 -0.05 -0.03 -0.03 0.06 0.04 0.05 -0.27 -0.19 -0.19 33 1 -0.00 -0.01 -0.03 -0.01 0.00 0.04 -0.01 -0.04 -0.16 34 1 0.03 0.00 -0.06 -0.03 -0.00 0.07 0.15 0.02 -0.35 35 1 0.05 0.04 0.03 -0.06 -0.04 -0.04 0.28 0.19 0.17 36 6 0.03 -0.06 0.00 0.05 -0.13 0.02 0.01 -0.02 -0.00 37 6 -0.02 0.09 -0.04 -0.04 0.19 -0.09 -0.01 0.02 -0.01 38 6 0.06 -0.12 -0.01 0.13 -0.25 -0.01 0.02 -0.03 -0.00 39 6 -0.04 0.06 0.01 -0.07 0.13 0.01 -0.01 0.02 0.00 40 6 0.02 -0.10 0.05 0.04 -0.22 0.11 0.01 -0.03 0.01 41 6 -0.05 0.12 -0.01 -0.11 0.25 -0.02 -0.02 0.03 -0.00 42 1 0.10 -0.15 -0.05 0.21 -0.32 -0.10 0.03 -0.05 -0.01 43 1 0.03 0.09 -0.13 0.07 0.18 -0.28 0.01 0.02 -0.03 44 1 0.01 0.06 -0.07 0.01 0.12 -0.14 0.01 0.01 -0.02 45 1 -0.09 0.15 0.03 -0.19 0.31 0.07 -0.02 0.04 0.01 46 1 -0.03 -0.05 0.09 -0.06 -0.12 0.20 -0.01 -0.01 0.02 47 6 0.12 0.06 0.01 -0.05 -0.02 -0.00 -0.03 -0.02 0.00 48 6 -0.21 -0.06 -0.06 0.09 0.03 0.03 0.06 0.02 0.02 49 6 0.22 0.16 -0.03 -0.09 -0.06 0.01 -0.06 -0.04 0.01 50 6 -0.12 -0.08 0.01 0.05 0.03 0.00 0.03 0.02 -0.00 51 6 0.24 0.06 0.07 -0.10 -0.03 -0.03 -0.06 -0.02 -0.02 52 6 -0.22 -0.13 0.02 0.09 0.06 -0.01 0.06 0.04 -0.01 53 1 0.20 0.24 -0.14 -0.09 -0.10 0.06 -0.06 -0.07 0.04 54 1 -0.28 0.06 -0.22 0.12 -0.02 0.09 0.07 -0.02 0.06 55 1 -0.15 -0.02 -0.06 0.06 0.01 0.02 0.04 0.00 0.02 56 1 -0.24 -0.25 0.13 0.10 0.11 -0.06 0.06 0.07 -0.03 57 1 0.21 -0.05 0.18 -0.11 0.02 -0.09 -0.06 0.01 -0.05 139 140 141 A A A Frequencies -- 1630.7077 3018.3970 3031.4272 Red. masses -- 5.7189 1.0416 1.0341 Frc consts -- 8.9601 5.5911 5.5989 IR Inten -- 30.7817 35.5489 15.4756 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.02 -0.04 0.03 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.37 0.70 0.08 -0.00 0.00 -0.00 7 1 -0.01 0.00 0.00 -0.23 -0.25 -0.13 0.01 0.01 0.00 8 1 0.01 0.00 0.01 0.36 0.04 -0.31 -0.00 -0.00 0.00 9 1 -0.01 -0.00 0.03 -0.04 -0.04 -0.02 -0.03 -0.04 -0.02 10 6 -0.21 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.26 0.07 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.24 0.10 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.13 -0.08 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.27 -0.04 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.33 -0.11 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.40 0.31 -0.10 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 17 1 0.22 0.27 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.15 0.14 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.26 -0.24 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 22 1 -0.03 0.01 -0.01 0.00 0.00 -0.00 -0.30 -0.26 0.42 23 1 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.16 0.51 -0.04 24 1 0.01 -0.01 -0.05 0.01 -0.00 0.00 0.59 -0.02 0.13 25 6 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.02 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.02 -0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 31 1 0.02 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 -0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.04 -0.03 -0.03 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 -0.01 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 0.01 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 0.00 -0.00 -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 -0.00 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 49 6 0.01 0.01 -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 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 1 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 3062.1506 3068.0224 3099.7629 Red. masses -- 1.0843 1.0955 1.1030 Frc consts -- 5.9903 6.0753 6.2443 IR Inten -- 15.5705 33.2148 24.5924 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 -0.05 -0.05 -0.03 0.02 0.02 0.01 -0.00 -0.00 -0.00 5 6 -0.00 0.02 0.02 -0.06 0.04 0.05 0.01 0.02 0.00 6 1 0.08 -0.14 -0.01 0.24 -0.47 -0.04 0.03 -0.04 -0.00 7 1 -0.19 -0.19 -0.10 -0.11 -0.09 -0.04 -0.14 -0.14 -0.08 8 1 0.15 0.03 -0.13 0.57 0.10 -0.50 -0.07 -0.01 0.06 9 1 0.58 0.63 0.32 -0.20 -0.22 -0.11 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 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.00 0.02 22 1 -0.04 -0.04 0.06 0.01 0.01 -0.02 0.27 0.25 -0.40 23 1 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.06 -0.26 0.02 24 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.74 -0.02 0.17 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 -0.01 0.02 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 -0.00 145 146 147 A A A Frequencies -- 3102.5294 3103.5691 3153.6308 Red. masses -- 1.1016 1.0994 1.0850 Frc consts -- 6.2476 6.2390 6.3579 IR Inten -- 13.1226 32.4017 0.9610 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 5 6 0.02 0.02 0.00 -0.06 -0.06 -0.01 0.00 -0.00 -0.00 6 1 0.04 -0.06 -0.01 -0.09 0.13 0.02 -0.00 0.00 0.00 7 1 -0.22 -0.22 -0.13 0.50 0.51 0.30 0.00 0.00 0.00 8 1 -0.11 -0.01 0.10 0.25 0.03 -0.23 -0.00 -0.00 0.00 9 1 -0.04 -0.04 -0.02 0.14 0.15 0.08 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 17 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 -0.08 0.04 -0.02 -0.03 0.02 0.00 0.00 -0.00 22 1 0.26 0.21 -0.36 0.18 0.15 -0.25 -0.00 -0.00 0.00 23 1 -0.22 0.72 -0.05 -0.08 0.25 -0.01 0.00 -0.00 0.00 24 1 -0.20 -0.01 -0.04 0.11 -0.01 0.03 -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 -0.00 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 -0.04 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.02 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.03 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.08 0.24 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.34 -0.33 -0.32 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.51 -0.18 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.17 0.46 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.04 -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 0.01 -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 -0.00 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 -- 3159.9750 3160.2928 3161.9253 Red. masses -- 1.0856 1.0856 1.0883 Frc consts -- 6.3866 6.3883 6.4108 IR Inten -- 0.2050 0.9760 9.2919 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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 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 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 27 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 28 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 0.00 0.00 0.00 29 6 -0.02 -0.01 0.03 -0.03 -0.01 0.03 0.00 0.00 -0.00 30 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 31 1 -0.11 -0.06 -0.02 -0.12 -0.07 -0.02 0.00 0.00 0.00 32 1 0.26 0.07 -0.30 0.34 0.10 -0.40 -0.01 -0.00 0.01 33 1 0.07 0.11 0.30 0.10 0.15 0.43 -0.00 -0.00 -0.01 34 1 -0.20 -0.12 -0.04 -0.28 -0.17 -0.05 0.01 0.00 0.00 35 1 0.06 0.02 -0.07 0.08 0.03 -0.10 -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 0.02 -0.05 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 0.03 -0.03 -0.03 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.03 42 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.14 0.12 -0.36 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.35 0.33 0.32 44 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.11 -0.04 45 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.24 -0.22 0.61 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.05 -0.06 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 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.00 0.00 50 6 -0.04 -0.02 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 51 6 0.01 0.03 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.00 52 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 53 1 -0.10 0.07 -0.12 0.05 -0.04 0.07 -0.00 0.00 -0.00 54 1 -0.16 -0.37 0.30 0.12 0.27 -0.22 -0.00 -0.00 0.00 55 1 0.43 0.18 0.06 -0.33 -0.14 -0.05 0.00 0.00 0.00 56 1 -0.21 0.12 -0.26 0.16 -0.10 0.20 -0.00 0.00 -0.00 57 1 -0.02 -0.05 0.04 0.02 0.04 -0.03 0.00 0.00 -0.00 151 152 153 A A A Frequencies -- 3166.8188 3169.0518 3169.5591 Red. masses -- 1.0867 1.0883 1.0890 Frc consts -- 6.4208 6.4395 6.4460 IR Inten -- 6.8677 2.4758 12.5800 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 0.01 -0.01 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.03 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.28 -0.50 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.38 0.69 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.17 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.01 -0.03 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 0.02 0.01 -0.02 -0.01 -0.00 0.01 27 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.03 0.02 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.03 -0.01 0.03 0.02 0.01 -0.02 30 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.16 -0.09 -0.03 0.06 0.04 0.01 32 1 -0.00 -0.00 0.00 0.30 0.09 -0.36 -0.20 -0.06 0.23 33 1 0.00 0.00 0.00 -0.03 -0.04 -0.12 0.01 0.02 0.04 34 1 -0.00 -0.00 -0.00 0.50 0.30 0.09 -0.30 -0.18 -0.06 35 1 0.00 0.00 -0.00 -0.20 -0.07 0.24 0.12 0.04 -0.15 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 -0.01 0.01 49 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.03 0.02 -0.04 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 51 6 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.03 -0.03 52 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 53 1 -0.00 0.00 -0.00 -0.09 0.06 -0.11 -0.11 0.07 -0.14 54 1 -0.00 -0.00 0.00 -0.10 -0.22 0.18 -0.17 -0.39 0.32 55 1 -0.00 -0.00 -0.00 -0.09 -0.04 -0.02 -0.12 -0.05 -0.02 56 1 0.00 0.00 0.00 0.21 -0.13 0.27 0.35 -0.21 0.45 57 1 0.00 0.00 -0.00 0.02 0.06 -0.04 0.04 0.09 -0.07 154 155 156 A A A Frequencies -- 3173.6518 3180.0914 3181.9056 Red. masses -- 1.0912 1.0915 1.0962 Frc consts -- 6.4757 6.5033 6.5388 IR Inten -- 20.4949 16.3249 21.8988 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -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 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 0.23 0.14 0.04 0.02 0.01 0.00 32 1 0.00 0.00 -0.00 -0.17 -0.05 0.20 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.14 0.21 0.61 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.09 0.05 0.01 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 -0.38 -0.13 0.45 -0.00 -0.00 0.00 36 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 39 6 -0.01 0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.02 40 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 41 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 0.01 0.01 -0.04 42 1 -0.25 -0.23 0.64 0.01 0.00 -0.01 -0.17 -0.15 0.42 43 1 -0.10 0.10 0.09 0.01 -0.01 -0.01 -0.33 0.31 0.31 44 1 0.14 -0.50 0.18 0.01 -0.02 0.01 -0.16 0.55 -0.20 45 1 -0.13 -0.12 0.33 -0.00 -0.00 0.01 0.10 0.09 -0.24 46 1 0.04 -0.04 -0.04 0.00 -0.00 -0.00 -0.05 0.04 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 -0.01 -0.00 0.00 -0.00 50 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 52 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 53 1 -0.00 0.00 -0.00 0.07 -0.05 0.09 0.03 -0.02 0.03 54 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 55 1 -0.00 -0.00 -0.00 0.11 0.05 0.02 0.10 0.04 0.01 56 1 0.00 -0.00 0.00 0.05 -0.03 0.07 0.04 -0.02 0.05 57 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 157 158 159 A A A Frequencies -- 3182.2431 3183.1249 3187.7178 Red. masses -- 1.0935 1.0926 1.0936 Frc consts -- 6.5244 6.5226 6.5472 IR Inten -- 24.7211 10.3244 5.7773 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 -0.01 0.02 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 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.03 -0.04 0.01 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.04 -0.06 -0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.00 0.40 0.70 0.04 -0.00 -0.01 -0.00 17 1 0.01 -0.01 0.00 -0.26 0.46 -0.08 0.00 -0.00 0.00 18 1 -0.01 0.00 -0.00 0.23 -0.00 0.05 -0.00 0.00 -0.00 19 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.02 0.03 -0.01 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.01 0.03 -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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.03 0.01 -0.04 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.02 0.01 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 29 6 -0.01 -0.00 0.01 -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 0.03 0.02 0.01 31 1 0.05 0.03 0.01 -0.00 -0.00 -0.00 -0.38 -0.22 -0.07 32 1 0.07 0.02 -0.08 0.00 0.00 -0.00 -0.02 -0.01 0.03 33 1 -0.03 -0.04 -0.11 -0.00 -0.00 -0.01 -0.06 -0.09 -0.27 34 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.41 -0.25 -0.08 35 1 0.10 0.03 -0.12 0.00 0.00 -0.00 -0.37 -0.12 0.45 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 0.01 -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 0.02 0.02 -0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 43 1 0.05 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 44 1 0.02 -0.07 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.01 -0.01 0.03 -0.00 -0.00 0.01 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 -0.02 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 51 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 52 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 53 1 0.22 -0.15 0.27 0.00 -0.00 0.01 -0.13 0.09 -0.16 54 1 0.07 0.16 -0.13 0.00 0.00 -0.00 0.06 0.13 -0.10 55 1 0.65 0.27 0.09 0.01 0.01 0.00 0.14 0.06 0.02 56 1 0.25 -0.16 0.33 0.01 -0.00 0.01 0.04 -0.03 0.05 57 1 0.05 0.12 -0.10 0.00 0.00 -0.00 0.01 0.03 -0.03 160 161 162 A A A Frequencies -- 3190.3637 3195.0206 3202.3219 Red. masses -- 1.0951 1.0922 1.0939 Frc consts -- 6.5671 6.5689 6.6095 IR Inten -- 7.5472 12.1960 2.9555 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 0.01 0.00 -0.01 -0.00 -0.00 0.00 9 1 -0.01 -0.01 -0.00 0.01 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.00 -0.02 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.08 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.24 0.04 18 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.94 0.01 0.19 19 35 -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 0.01 -0.02 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 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 0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.01 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.00 0.00 -0.00 30 6 -0.03 -0.02 -0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 31 1 0.34 0.20 0.06 0.59 0.35 0.11 -0.00 -0.00 -0.00 32 1 0.18 0.05 -0.21 0.16 0.05 -0.19 -0.00 -0.00 0.00 33 1 -0.07 -0.10 -0.29 -0.03 -0.04 -0.13 0.00 0.00 0.00 34 1 -0.26 -0.16 -0.05 -0.08 -0.05 -0.02 -0.00 -0.00 -0.00 35 1 -0.18 -0.06 0.21 -0.04 -0.01 0.05 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 6 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 51 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 52 6 -0.03 0.02 -0.04 0.03 -0.02 0.04 -0.00 0.00 -0.00 53 1 0.34 -0.22 0.41 -0.35 0.23 -0.42 0.00 -0.00 0.00 54 1 -0.10 -0.22 0.18 0.07 0.16 -0.13 -0.00 -0.00 0.00 55 1 -0.19 -0.08 -0.03 0.10 0.04 0.01 -0.00 -0.00 -0.00 56 1 -0.05 0.03 -0.07 0.02 -0.01 0.03 0.00 -0.00 0.00 57 1 -0.02 -0.04 0.03 0.01 0.03 -0.03 -0.00 -0.00 0.00 163 164 165 A A A Frequencies -- 3203.4505 3214.2358 3220.7706 Red. masses -- 1.0915 1.0907 1.0902 Frc consts -- 6.5996 6.6393 6.6633 IR Inten -- 5.6417 5.7581 1.8680 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.07 0.01 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 35 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 -0.02 0.03 -0.01 -0.47 0.86 -0.16 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 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 -0.00 -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 0.01 0.00 0.00 35 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 0.01 -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 -0.05 0.05 0.05 0.00 -0.00 -0.00 38 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 -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 0.01 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.01 0.01 0.01 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 0.05 0.05 -0.14 -0.00 -0.00 0.00 46 1 -0.01 0.01 0.01 0.59 -0.56 -0.55 -0.02 0.02 0.02 47 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 48 6 -0.03 -0.06 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.01 -0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 -0.06 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.14 0.08 -0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 1 0.29 0.72 -0.57 0.00 0.01 -0.01 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 35 and mass 78.91834 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 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 -- 10212.095037 22134.914883 23762.670519 X 0.999683 -0.024617 0.005333 Y 0.024614 0.999697 0.000743 Z -0.005349 -0.000611 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00848 0.00391 0.00364 Rotational constants (GHZ): 0.17673 0.08153 0.07595 Zero-point vibrational energy 1205487.5 (Joules/Mol) 288.11842 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.33 29.86 36.26 51.82 66.64 (Kelvin) 70.69 88.43 100.96 119.66 131.24 140.89 187.18 195.93 250.38 276.72 301.69 304.94 316.75 324.07 342.65 347.09 359.72 373.89 379.64 399.37 429.17 433.37 455.58 516.89 566.08 584.25 585.05 589.57 601.68 651.35 661.52 699.44 731.59 744.20 779.57 790.83 837.61 888.18 912.12 913.17 915.77 933.51 968.83 984.64 1011.57 1021.09 1027.55 1029.90 1032.78 1036.04 1080.98 1095.55 1105.94 1111.88 1118.38 1151.73 1239.27 1242.13 1246.94 1299.15 1316.44 1325.40 1343.19 1350.86 1355.95 1362.16 1422.00 1424.45 1427.45 1431.00 1434.39 1448.26 1449.10 1452.40 1462.74 1465.12 1466.34 1468.02 1491.69 1505.37 1506.72 1508.57 1552.74 1558.87 1571.42 1572.49 1576.76 1582.45 1586.19 1592.94 1598.36 1610.73 1629.14 1690.25 1701.74 1704.46 1705.38 1708.81 1720.97 1743.93 1748.10 1750.46 1825.93 1866.54 1869.57 1874.08 1884.15 1920.65 1952.32 1954.24 1961.10 1976.78 2027.97 2041.84 2079.47 2110.95 2111.11 2115.68 2139.04 2142.99 2148.42 2155.27 2170.92 2186.07 2188.30 2190.04 2301.17 2315.33 2317.04 2319.90 2337.48 2338.34 2341.07 2346.22 4342.80 4361.55 4405.75 4414.20 4459.87 4463.85 4465.34 4537.37 4546.50 4546.96 4549.31 4556.35 4559.56 4560.29 4566.18 4575.44 4578.05 4578.54 4579.81 4586.41 4590.22 4596.92 4607.43 4609.05 4624.57 4633.97 Zero-point correction= 0.459146 (Hartree/Particle) Thermal correction to Energy= 0.487292 Thermal correction to Enthalpy= 0.488237 Thermal correction to Gibbs Free Energy= 0.398090 Sum of electronic and zero-point Energies= -4073.207988 Sum of electronic and thermal Energies= -4073.179841 Sum of electronic and thermal Enthalpies= -4073.178897 Sum of electronic and thermal Free Energies= -4073.269044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 305.781 110.693 189.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.444 Rotational 0.889 2.981 36.927 Vibrational 304.003 104.732 108.359 Vibration 1 0.593 1.986 7.137 Vibration 2 0.593 1.986 6.561 Vibration 3 0.593 1.985 6.175 Vibration 4 0.594 1.982 5.467 Vibration 5 0.595 1.979 4.969 Vibration 6 0.595 1.978 4.852 Vibration 7 0.597 1.973 4.410 Vibration 8 0.598 1.968 4.149 Vibration 9 0.600 1.961 3.815 Vibration 10 0.602 1.955 3.634 Vibration 11 0.603 1.951 3.495 Vibration 12 0.612 1.923 2.945 Vibration 13 0.614 1.917 2.857 Vibration 14 0.627 1.874 2.392 Vibration 15 0.634 1.850 2.205 Vibration 16 0.642 1.826 2.046 Vibration 17 0.643 1.823 2.027 Vibration 18 0.647 1.810 1.958 Vibration 19 0.650 1.803 1.917 Vibration 20 0.656 1.782 1.817 Vibration 21 0.658 1.777 1.794 Vibration 22 0.663 1.763 1.730 Vibration 23 0.668 1.746 1.663 Vibration 24 0.670 1.739 1.636 Vibration 25 0.679 1.715 1.549 Vibration 26 0.691 1.677 1.427 Vibration 27 0.693 1.671 1.410 Vibration 28 0.704 1.642 1.327 Vibration 29 0.734 1.556 1.125 Vibration 30 0.761 1.484 0.987 Vibration 31 0.771 1.457 0.941 Vibration 32 0.771 1.456 0.939 Vibration 33 0.774 1.449 0.927 Vibration 34 0.781 1.431 0.898 Vibration 35 0.811 1.355 0.788 Vibration 36 0.818 1.339 0.767 Vibration 37 0.842 1.281 0.694 Vibration 38 0.864 1.231 0.637 Vibration 39 0.872 1.212 0.616 Vibration 40 0.897 1.158 0.561 Vibration 41 0.905 1.140 0.545 Vibration 42 0.939 1.070 0.481 Vibration 43 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.779254-183 -183.108321 -421.622491 Total V=0 0.121328D+29 28.083962 64.665711 Vib (Bot) 0.700785-199 -199.154415 -458.569987 Vib (Bot) 1 0.133462D+02 1.125357 2.591230 Vib (Bot) 2 0.998040D+01 0.999148 2.300623 Vib (Bot) 3 0.821704D+01 0.914715 2.106210 Vib (Bot) 4 0.574652D+01 0.759405 1.748594 Vib (Bot) 5 0.446453D+01 0.649775 1.496163 Vib (Bot) 6 0.420781D+01 0.624057 1.436943 Vib (Bot) 7 0.335934D+01 0.526254 1.211745 Vib (Bot) 8 0.293916D+01 0.468223 1.078122 Vib (Bot) 9 0.247510D+01 0.393593 0.906282 Vib (Bot) 10 0.225350D+01 0.352858 0.812486 Vib (Bot) 11 0.209667D+01 0.321531 0.740351 Vib (Bot) 12 0.156698D+01 0.195065 0.449153 Vib (Bot) 13 0.149468D+01 0.174547 0.401910 Vib (Bot) 14 0.115651D+01 0.063149 0.145407 Vib (Bot) 15 0.103972D+01 0.016917 0.038953 Vib (Bot) 16 0.947338D+00 -0.023495 -0.054099 Vib (Bot) 17 0.936371D+00 -0.028552 -0.065743 Vib (Bot) 18 0.898436D+00 -0.046513 -0.107100 Vib (Bot) 19 0.876250D+00 -0.057372 -0.132103 Vib (Bot) 20 0.824028D+00 -0.084058 -0.193551 Vib (Bot) 21 0.812339D+00 -0.090263 -0.207838 Vib (Bot) 22 0.780622D+00 -0.107559 -0.247664 Vib (Bot) 23 0.747484D+00 -0.126398 -0.291043 Vib (Bot) 24 0.734701D+00 -0.133890 -0.308292 Vib (Bot) 25 0.693530D+00 -0.158935 -0.365961 Vib (Bot) 26 0.638178D+00 -0.195058 -0.449137 Vib (Bot) 27 0.630959D+00 -0.199999 -0.460515 Vib (Bot) 28 0.594857D+00 -0.225587 -0.519434 Vib (Bot) 29 0.510446D+00 -0.292050 -0.672471 Vib (Bot) 30 0.455180D+00 -0.341817 -0.787063 Vib (Bot) 31 0.436968D+00 -0.359550 -0.827895 Vib (Bot) 32 0.436188D+00 -0.360326 -0.829682 Vib (Bot) 33 0.431835D+00 -0.364682 -0.839712 Vib (Bot) 34 0.420456D+00 -0.376279 -0.866415 Vib (Bot) 35 0.377968D+00 -0.422545 -0.972945 Vib (Bot) 36 0.370002D+00 -0.431795 -0.994246 Vib (Bot) 37 0.342216D+00 -0.465700 -1.072313 Vib (Bot) 38 0.320784D+00 -0.493787 -1.136986 Vib (Bot) 39 0.312853D+00 -0.504660 -1.162023 Vib (Bot) 40 0.291902D+00 -0.534762 -1.231336 Vib (Bot) 41 0.285607D+00 -0.544231 -1.253138 Vib (Bot) 42 0.261182D+00 -0.583057 -1.342539 Vib (Bot) 43 0.237567D+00 -0.624214 -1.437307 Vib (V=0) 0.109111D+13 12.037868 27.718214 Vib (V=0) 1 0.138555D+02 1.141623 2.628685 Vib (V=0) 2 0.104929D+02 1.020896 2.350700 Vib (V=0) 3 0.873224D+01 0.941125 2.167021 Vib (V=0) 4 0.626823D+01 0.797145 1.835493 Vib (V=0) 5 0.499244D+01 0.698313 1.607924 Vib (V=0) 6 0.473742D+01 0.675542 1.555492 Vib (V=0) 7 0.389635D+01 0.590658 1.360040 Vib (V=0) 8 0.348138D+01 0.541752 1.247429 Vib (V=0) 9 0.302510D+01 0.480740 1.106944 Vib (V=0) 10 0.280831D+01 0.448444 1.032581 Vib (V=0) 11 0.265547D+01 0.424141 0.976620 Vib (V=0) 12 0.214482D+01 0.331391 0.763057 Vib (V=0) 13 0.207609D+01 0.317246 0.730486 Vib (V=0) 14 0.175997D+01 0.245504 0.565295 Vib (V=0) 15 0.165370D+01 0.218456 0.503014 Vib (V=0) 16 0.157119D+01 0.196229 0.451834 Vib (V=0) 17 0.156150D+01 0.193543 0.445650 Vib (V=0) 18 0.152820D+01 0.184179 0.424088 Vib (V=0) 19 0.150887D+01 0.178651 0.411360 Vib (V=0) 20 0.146386D+01 0.165499 0.381075 Vib (V=0) 21 0.145388D+01 0.162530 0.374238 Vib (V=0) 22 0.142702D+01 0.154431 0.355590 Vib (V=0) 23 0.139930D+01 0.145909 0.335969 Vib (V=0) 24 0.138870D+01 0.142608 0.328367 Vib (V=0) 25 0.135498D+01 0.131932 0.303784 Vib (V=0) 26 0.131072D+01 0.117511 0.270579 Vib (V=0) 27 0.130505D+01 0.115628 0.266243 Vib (V=0) 28 0.127708D+01 0.106218 0.244577 Vib (V=0) 29 0.121453D+01 0.084409 0.194358 Vib (V=0) 30 0.117616D+01 0.070465 0.162252 Vib (V=0) 31 0.116403D+01 0.065966 0.151891 Vib (V=0) 32 0.116352D+01 0.065774 0.151451 Vib (V=0) 33 0.116067D+01 0.064708 0.148995 Vib (V=0) 34 0.115329D+01 0.061937 0.142616 Vib (V=0) 35 0.112679D+01 0.051841 0.119369 Vib (V=0) 36 0.112201D+01 0.049998 0.115126 Vib (V=0) 37 0.110590D+01 0.043715 0.100657 Vib (V=0) 38 0.109406D+01 0.039040 0.089892 Vib (V=0) 39 0.108981D+01 0.037351 0.086004 Vib (V=0) 40 0.107897D+01 0.033010 0.076007 Vib (V=0) 41 0.107582D+01 0.031741 0.073085 Vib (V=0) 42 0.106411D+01 0.026985 0.062135 Vib (V=0) 43 0.105357D+01 0.022663 0.052183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.423842D+09 8.627204 19.864872 Rotational 0.262355D+08 7.418890 17.082625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005427 0.000008898 0.000002350 2 8 0.000004122 -0.000020972 -0.000000620 3 6 -0.000014106 0.000003966 0.000003465 4 6 -0.000002707 0.000013013 -0.000003143 5 6 0.000000147 -0.000000033 0.000000736 6 1 -0.000000794 -0.000001185 -0.000000590 7 1 0.000001572 -0.000000516 -0.000000797 8 1 -0.000000650 -0.000000979 0.000000757 9 1 0.000001386 -0.000000996 0.000002728 10 6 0.000014796 0.000001689 0.000005627 11 6 -0.000000227 -0.000021434 0.000018471 12 6 -0.000015913 0.000013400 -0.000011844 13 6 0.000017444 0.000002378 0.000000564 14 6 0.000002408 -0.000018382 0.000015226 15 6 -0.000022561 0.000016061 -0.000018833 16 1 0.000006963 -0.000004841 0.000002914 17 1 0.000000085 0.000002025 -0.000002859 18 1 -0.000005872 -0.000003270 -0.000001138 19 35 0.000001694 -0.000003152 0.000001330 20 1 0.000000655 0.000004188 -0.000004558 21 6 0.000006205 -0.000004851 0.000001371 22 1 0.000000214 -0.000002322 -0.000001156 23 1 0.000001330 0.000000801 0.000000943 24 1 0.000000084 -0.000001974 -0.000001374 25 6 -0.000003756 -0.000000584 0.000006924 26 6 -0.000002799 0.000001892 -0.000001627 27 6 0.000000511 -0.000000500 -0.000001871 28 6 -0.000001125 -0.000000103 -0.000000287 29 6 -0.000001307 0.000000833 0.000000569 30 6 -0.000002382 -0.000000074 -0.000002564 31 1 -0.000001347 -0.000001490 -0.000000084 32 1 -0.000000206 0.000000412 -0.000000329 33 1 -0.000000863 0.000000485 -0.000000461 34 1 -0.000001201 0.000000429 -0.000000428 35 1 0.000000395 -0.000000079 -0.000001123 36 6 0.000000589 0.000008699 -0.000002503 37 6 0.000001746 -0.000000441 0.000000904 38 6 -0.000000972 0.000000558 -0.000000276 39 6 0.000000162 0.000001468 0.000001055 40 6 0.000001270 -0.000000163 -0.000000353 41 6 -0.000000423 -0.000002188 0.000001398 42 1 0.000001575 0.000000314 -0.000000953 43 1 0.000000145 0.000001253 0.000000079 44 1 0.000000212 0.000001364 0.000000111 45 1 0.000000298 0.000000920 0.000000148 46 1 -0.000000460 0.000000859 -0.000000779 47 6 -0.000002980 -0.000003198 -0.000014337 48 6 0.000002779 0.000000381 0.000000945 49 6 0.000000800 0.000001071 0.000000196 50 6 0.000000491 0.000000438 -0.000000113 51 6 0.000000351 0.000000156 0.000001147 52 6 0.000001578 0.000002112 0.000001716 53 1 0.000001504 0.000001556 0.000000643 54 1 0.000000717 0.000000016 0.000000516 55 1 0.000001186 0.000000354 0.000000699 56 1 0.000000877 0.000000497 0.000000639 57 1 0.000000931 0.000001238 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022561 RMS 0.000005611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015035 RMS 0.000002677 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 --- 0.00102 0.00183 0.00228 0.00252 0.00321 Eigenvalues --- 0.00359 0.00678 0.00731 0.01235 0.01244 Eigenvalues --- 0.01359 0.01608 0.01667 0.01675 0.01691 Eigenvalues --- 0.01704 0.01710 0.01711 0.01719 0.01833 Eigenvalues --- 0.01924 0.02027 0.02091 0.02131 0.02208 Eigenvalues --- 0.02329 0.02352 0.02361 0.02402 0.02437 Eigenvalues --- 0.02455 0.02461 0.02469 0.02507 0.02632 Eigenvalues --- 0.02659 0.02668 0.02710 0.02808 0.02821 Eigenvalues --- 0.02838 0.02870 0.02880 0.02884 0.02897 Eigenvalues --- 0.02952 0.03391 0.03919 0.04320 0.04440 Eigenvalues --- 0.04486 0.04507 0.04562 0.04910 0.05687 Eigenvalues --- 0.06365 0.07792 0.08490 0.10254 0.10869 Eigenvalues --- 0.10897 0.10935 0.10994 0.11031 0.11492 Eigenvalues --- 0.11549 0.11595 0.11634 0.11924 0.11944 Eigenvalues --- 0.11994 0.12029 0.12158 0.12222 0.12342 Eigenvalues --- 0.12355 0.12376 0.12474 0.12518 0.12910 Eigenvalues --- 0.12935 0.12963 0.13461 0.14233 0.14537 Eigenvalues --- 0.14664 0.14790 0.15155 0.15482 0.15754 Eigenvalues --- 0.16168 0.17427 0.17530 0.18062 0.18994 Eigenvalues --- 0.19075 0.19097 0.19182 0.19265 0.19567 Eigenvalues --- 0.19572 0.19597 0.20001 0.20966 0.21906 Eigenvalues --- 0.22196 0.22290 0.23076 0.23846 0.24530 Eigenvalues --- 0.25047 0.26034 0.26872 0.27197 0.28169 Eigenvalues --- 0.28751 0.29107 0.29573 0.31259 0.32644 Eigenvalues --- 0.33220 0.33352 0.33494 0.33572 0.34299 Eigenvalues --- 0.34341 0.35222 0.35298 0.35331 0.35357 Eigenvalues --- 0.35407 0.35452 0.35489 0.35578 0.35667 Eigenvalues --- 0.35689 0.35811 0.35825 0.35834 0.35971 Eigenvalues --- 0.36170 0.36395 0.36606 0.36971 0.37006 Eigenvalues --- 0.39859 0.40144 0.40438 0.40725 0.40783 Eigenvalues --- 0.40963 0.40977 0.41553 0.45346 0.45389 Eigenvalues --- 0.45613 0.45677 0.45721 0.45789 0.45860 Eigenvalues --- 0.46151 0.49961 0.50041 0.50210 0.50364 Angle between quadratic step and forces= 70.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238591 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19326 0.00001 0.00000 0.00039 0.00039 3.19365 R2 3.79543 -0.00000 0.00000 -0.00019 -0.00019 3.79524 R3 3.50577 0.00000 0.00000 -0.00022 -0.00022 3.50555 R4 3.63491 -0.00000 0.00000 -0.00012 -0.00012 3.63479 R5 3.54560 0.00001 0.00000 0.00047 0.00047 3.54607 R6 2.75207 -0.00000 0.00000 -0.00011 -0.00011 2.75196 R7 2.91503 0.00000 0.00000 0.00002 0.00002 2.91505 R8 2.87708 0.00001 0.00000 0.00002 0.00002 2.87710 R9 2.89774 -0.00000 0.00000 0.00002 0.00002 2.89776 R10 2.87533 0.00000 0.00000 0.00005 0.00005 2.87537 R11 2.06092 -0.00000 0.00000 0.00000 0.00000 2.06093 R12 2.06821 -0.00000 0.00000 -0.00001 -0.00001 2.06820 R13 2.06038 -0.00000 0.00000 -0.00001 -0.00001 2.06037 R14 2.06472 -0.00000 0.00000 -0.00001 -0.00001 2.06471 R15 2.63550 0.00001 0.00000 0.00004 0.00004 2.63554 R16 2.64230 -0.00001 0.00000 -0.00005 -0.00005 2.64225 R17 2.62298 -0.00001 0.00000 -0.00006 -0.00006 2.62292 R18 2.04013 0.00000 0.00000 0.00001 0.00001 2.04014 R19 2.61726 0.00001 0.00000 0.00005 0.00005 2.61731 R20 3.63320 0.00000 0.00000 0.00001 0.00001 3.63320 R21 2.63034 -0.00001 0.00000 -0.00004 -0.00004 2.63030 R22 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R23 2.62327 0.00002 0.00000 0.00006 0.00006 2.62333 R24 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 R25 2.04637 0.00000 0.00000 0.00001 0.00001 2.04638 R26 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06301 R27 2.06248 0.00000 0.00000 0.00001 0.00001 2.06248 R28 2.06323 0.00000 0.00000 0.00001 0.00001 2.06325 R29 2.64035 -0.00000 0.00000 -0.00001 -0.00001 2.64034 R30 2.63674 0.00000 0.00000 0.00001 0.00001 2.63675 R31 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R32 2.04642 -0.00000 0.00000 -0.00003 -0.00003 2.04640 R33 2.62892 -0.00000 0.00000 -0.00000 -0.00000 2.62892 R34 2.04765 0.00000 0.00000 -0.00000 -0.00000 2.04765 R35 2.62641 -0.00000 0.00000 0.00000 0.00000 2.62641 R36 2.04747 -0.00000 0.00000 0.00000 0.00000 2.04747 R37 2.63168 0.00000 0.00000 -0.00000 -0.00000 2.63168 R38 2.04827 0.00000 0.00000 -0.00000 -0.00000 2.04827 R39 2.04450 -0.00000 0.00000 -0.00000 -0.00000 2.04450 R40 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R41 2.64497 -0.00000 0.00000 -0.00004 -0.00004 2.64494 R42 2.63462 0.00000 0.00000 -0.00003 -0.00003 2.63459 R43 2.04083 -0.00000 0.00000 0.00002 0.00002 2.04085 R44 2.62469 -0.00000 0.00000 0.00002 0.00002 2.62471 R45 2.04897 0.00000 0.00000 -0.00000 -0.00000 2.04897 R46 2.62960 0.00000 0.00000 -0.00002 -0.00002 2.62958 R47 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R48 2.62646 -0.00000 0.00000 0.00003 0.00003 2.62649 R49 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R50 2.04716 0.00000 0.00000 -0.00001 -0.00001 2.04715 R51 2.64026 0.00000 0.00000 0.00000 0.00000 2.64026 R52 2.64796 0.00000 0.00000 0.00003 0.00003 2.64799 R53 2.63178 0.00000 0.00000 0.00002 0.00002 2.63181 R54 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04270 R55 2.62406 -0.00000 0.00000 -0.00002 -0.00002 2.62404 R56 2.04785 0.00000 0.00000 0.00000 0.00000 2.04786 R57 2.63053 -0.00000 0.00000 0.00001 0.00001 2.63054 R58 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 R59 2.62480 -0.00000 0.00000 -0.00001 -0.00001 2.62479 R60 2.04811 0.00000 0.00000 0.00000 0.00000 2.04812 R61 2.04450 -0.00000 0.00000 -0.00002 -0.00002 2.04449 A1 1.29713 -0.00000 0.00000 -0.00006 -0.00006 1.29707 A2 2.07331 -0.00001 0.00000 -0.00171 -0.00171 2.07160 A3 1.52671 0.00000 0.00000 -0.00025 -0.00024 1.52647 A4 2.26613 0.00001 0.00000 0.00228 0.00228 2.26841 A5 1.69879 0.00001 0.00000 0.00046 0.00046 1.69925 A6 2.81806 -0.00000 0.00000 -0.00058 -0.00058 2.81748 A7 1.64903 0.00000 0.00000 -0.00009 -0.00009 1.64894 A8 1.64857 -0.00001 0.00000 0.00055 0.00055 1.64912 A9 1.93748 -0.00000 0.00000 -0.00057 -0.00057 1.93691 A10 1.65069 -0.00000 0.00000 -0.00019 -0.00020 1.65050 A11 1.78270 0.00000 0.00000 -0.00007 -0.00007 1.78263 A12 1.69450 -0.00000 0.00000 -0.00002 -0.00002 1.69448 A13 1.92047 0.00000 0.00000 0.00012 0.00012 1.92058 A14 1.87872 0.00000 0.00000 0.00007 0.00007 1.87879 A15 2.05158 0.00000 0.00000 0.00016 0.00016 2.05174 A16 1.97680 -0.00000 0.00000 -0.00013 -0.00013 1.97667 A17 1.92202 -0.00000 0.00000 -0.00017 -0.00017 1.92185 A18 1.50589 0.00000 0.00000 0.00010 0.00010 1.50599 A19 2.10787 0.00000 0.00000 -0.00027 -0.00027 2.10760 A20 1.91721 -0.00000 0.00000 0.00013 0.00013 1.91734 A21 2.08543 -0.00000 0.00000 -0.00008 -0.00008 2.08535 A22 1.91201 0.00000 0.00000 0.00010 0.00010 1.91212 A23 1.90266 0.00000 0.00000 0.00005 0.00005 1.90271 A24 1.94784 0.00000 0.00000 -0.00001 -0.00001 1.94782 A25 1.96693 0.00000 0.00000 -0.00003 -0.00003 1.96689 A26 1.93108 -0.00000 0.00000 0.00009 0.00009 1.93117 A27 1.87582 -0.00000 0.00000 -0.00001 -0.00001 1.87581 A28 1.86693 -0.00000 0.00000 -0.00002 -0.00002 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-0.00009 -3.11573 D160 0.01624 -0.00000 0.00000 -0.00006 -0.00006 0.01618 D161 -0.02338 -0.00000 0.00000 0.00002 0.00002 -0.02336 D162 3.12607 0.00000 0.00000 0.00003 0.00003 3.12610 D163 3.12799 -0.00000 0.00000 -0.00002 -0.00002 3.12798 D164 -0.00574 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D165 -0.00905 0.00000 0.00000 0.00002 0.00002 -0.00903 D166 -3.13547 0.00000 0.00000 -0.00000 -0.00000 -3.13548 D167 3.12470 -0.00000 0.00000 0.00000 0.00000 3.12470 D168 -0.00173 0.00000 0.00000 -0.00002 -0.00002 -0.00174 D169 0.04167 0.00000 0.00000 -0.00000 -0.00000 0.04167 D170 -3.09633 0.00000 0.00000 -0.00011 -0.00011 -3.09644 D171 -3.11502 0.00000 0.00000 0.00002 0.00002 -3.11500 D172 0.03017 0.00000 0.00000 -0.00009 -0.00009 0.03008 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-1.024295D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.69 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0084 -DE/DX = 0.0 ! ! R3 R(1,25) 1.8551 -DE/DX = 0.0 ! ! R4 R(1,36) 1.9235 -DE/DX = 0.0 ! ! R5 R(1,47) 1.8765 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4563 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5225 -DE/DX = 0.0 ! ! R9 R(3,21) 1.5334 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5216 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0926 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3947 -DE/DX = 0.0 ! ! R16 R(10,15) 1.3982 -DE/DX = 0.0 ! ! R17 R(11,12) 1.388 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0796 -DE/DX = 0.0 ! ! R19 R(12,13) 1.385 -DE/DX = 0.0 ! ! R20 R(12,19) 1.9226 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3919 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0813 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3882 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0836 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0829 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0917 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0914 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0918 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R30 R(25,30) 1.3953 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3899 -DE/DX = 0.0 ! ! R32 R(26,35) 1.0829 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3912 -DE/DX = 0.0 ! ! R34 R(27,34) 1.0836 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3898 -DE/DX = 0.0 ! ! R36 R(28,33) 1.0835 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3926 -DE/DX = 0.0 ! ! R38 R(29,32) 1.0839 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0819 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3992 -DE/DX = 0.0 ! ! R41 R(36,41) 1.3996 -DE/DX = 0.0 ! ! R42 R(37,38) 1.3942 -DE/DX = 0.0 ! ! R43 R(37,46) 1.08 -DE/DX = 0.0 ! ! R44 R(38,39) 1.3889 -DE/DX = 0.0 ! ! R45 R(38,45) 1.0843 -DE/DX = 0.0 ! ! R46 R(39,40) 1.3915 -DE/DX = 0.0 ! ! R47 R(39,44) 1.0838 -DE/DX = 0.0 ! ! R48 R(40,41) 1.3899 -DE/DX = 0.0 ! ! R49 R(40,43) 1.0841 -DE/DX = 0.0 ! ! R50 R(41,42) 1.0833 -DE/DX = 0.0 ! ! R51 R(47,48) 1.3972 -DE/DX = 0.0 ! ! R52 R(47,52) 1.4013 -DE/DX = 0.0 ! ! R53 R(48,49) 1.3927 -DE/DX = 0.0 ! ! R54 R(48,57) 1.081 -DE/DX = 0.0 ! ! R55 R(49,50) 1.3886 -DE/DX = 0.0 ! ! R56 R(49,56) 1.0837 -DE/DX = 0.0 ! ! R57 R(50,51) 1.392 -DE/DX = 0.0 ! ! R58 R(50,55) 1.0836 -DE/DX = 0.0 ! ! R59 R(51,52) 1.389 -DE/DX = 0.0 ! ! R60 R(51,54) 1.0838 -DE/DX = 0.0 ! ! R61 R(52,53) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,4) 74.3164 -DE/DX = 0.0 ! ! A2 A(2,1,25) 118.6938 -DE/DX = 0.0 ! ! A3 A(2,1,36) 87.4602 -DE/DX = 0.0 ! ! A4 A(2,1,47) 129.9704 -DE/DX = 0.0 ! ! A5 A(4,1,25) 97.36 -DE/DX = 0.0 ! ! A6 A(4,1,36) 161.4295 -DE/DX = 0.0 ! ! A7 A(4,1,47) 94.4775 -DE/DX = 0.0 ! ! A8 A(25,1,36) 94.4876 -DE/DX = 0.0 ! ! A9 A(25,1,47) 110.9769 -DE/DX = 0.0 ! ! A10 A(36,1,47) 94.5666 -DE/DX = 0.0 ! ! A11 A(1,2,3) 102.1373 -DE/DX = 0.0 ! ! A12 A(2,3,4) 97.0867 -DE/DX = 0.0 ! ! A13 A(2,3,10) 110.0413 -DE/DX = 0.0 ! ! A14 A(2,3,21) 107.6467 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.5562 -DE/DX = 0.0 ! ! A16 A(4,3,21) 113.2549 -DE/DX = 0.0 ! ! A17 A(10,3,21) 110.114 -DE/DX = 0.0 ! ! A18 A(1,4,3) 86.2869 -DE/DX = 0.0 ! ! A19 A(1,4,5) 120.7564 -DE/DX = 0.0 ! ! A20 A(1,4,9) 109.8555 -DE/DX = 0.0 ! ! A21 A(3,4,5) 119.4817 -DE/DX = 0.0 ! ! A22 A(3,4,9) 109.5561 -DE/DX = 0.0 ! ! A23 A(5,4,9) 109.0173 -DE/DX = 0.0 ! ! A24 A(4,5,6) 111.602 -DE/DX = 0.0 ! ! A25 A(4,5,7) 112.6948 -DE/DX = 0.0 ! ! A26 A(4,5,8) 110.648 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.4762 -DE/DX = 0.0 ! ! A28 A(6,5,8) 106.9663 -DE/DX = 0.0 ! ! A29 A(7,5,8) 107.1695 -DE/DX = 0.0 ! ! A30 A(3,10,11) 120.9869 -DE/DX = 0.0 ! ! A31 A(3,10,15) 120.424 -DE/DX = 0.0 ! ! A32 A(11,10,15) 118.5513 -DE/DX = 0.0 ! ! A33 A(10,11,12) 119.8677 -DE/DX = 0.0 ! ! A34 A(10,11,20) 119.5997 -DE/DX = 0.0 ! ! A35 A(12,11,20) 120.5269 -DE/DX = 0.0 ! ! A36 A(11,12,13) 121.9089 -DE/DX = 0.0 ! ! A37 A(11,12,19) 118.9135 -DE/DX = 0.0 ! ! A38 A(13,12,19) 119.1772 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.1647 -DE/DX = 0.0 ! ! A40 A(12,13,18) 120.848 -DE/DX = 0.0 ! ! A41 A(14,13,18) 120.9869 -DE/DX = 0.0 ! ! A42 A(13,14,15) 120.6907 -DE/DX = 0.0 ! ! A43 A(13,14,17) 119.3956 -DE/DX = 0.0 ! ! A44 A(15,14,17) 119.9137 -DE/DX = 0.0 ! ! A45 A(10,15,14) 120.8109 -DE/DX = 0.0 ! ! A46 A(10,15,16) 120.0592 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.1297 -DE/DX = 0.0 ! ! A48 A(3,21,22) 110.4606 -DE/DX = 0.0 ! ! A49 A(3,21,23) 111.0979 -DE/DX = 0.0 ! ! A50 A(3,21,24) 109.9593 -DE/DX = 0.0 ! ! A51 A(22,21,23) 108.2988 -DE/DX = 0.0 ! ! A52 A(22,21,24) 108.6593 -DE/DX = 0.0 ! ! A53 A(23,21,24) 108.2931 -DE/DX = 0.0 ! ! A54 A(1,25,26) 117.1438 -DE/DX = 0.0 ! ! A55 A(1,25,30) 124.1809 -DE/DX = 0.0 ! ! A56 A(26,25,30) 118.664 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.7827 -DE/DX = 0.0 ! ! A58 A(25,26,35) 119.9883 -DE/DX = 0.0 ! ! A59 A(27,26,35) 119.2267 -DE/DX = 0.0 ! ! A60 A(26,27,28) 120.1755 -DE/DX = 0.0 ! ! A61 A(26,27,34) 119.5926 -DE/DX = 0.0 ! ! A62 A(28,27,34) 120.2307 -DE/DX = 0.0 ! ! A63 A(27,28,29) 119.4639 -DE/DX = 0.0 ! ! A64 A(27,28,33) 120.2645 -DE/DX = 0.0 ! ! A65 A(29,28,33) 120.2707 -DE/DX = 0.0 ! ! A66 A(28,29,30) 120.3605 -DE/DX = 0.0 ! ! A67 A(28,29,32) 120.1208 -DE/DX = 0.0 ! ! A68 A(30,29,32) 119.5184 -DE/DX = 0.0 ! ! A69 A(25,30,29) 120.5482 -DE/DX = 0.0 ! ! A70 A(25,30,31) 120.5365 -DE/DX = 0.0 ! ! A71 A(29,30,31) 118.9039 -DE/DX = 0.0 ! ! A72 A(1,36,37) 123.9439 -DE/DX = 0.0 ! ! A73 A(1,36,41) 118.6385 -DE/DX = 0.0 ! ! A74 A(37,36,41) 117.3706 -DE/DX = 0.0 ! ! A75 A(36,37,38) 121.2464 -DE/DX = 0.0 ! ! A76 A(36,37,46) 119.6336 -DE/DX = 0.0 ! ! A77 A(38,37,46) 119.1199 -DE/DX = 0.0 ! ! A78 A(37,38,39) 120.4139 -DE/DX = 0.0 ! ! A79 A(37,38,45) 119.496 -DE/DX = 0.0 ! ! A80 A(39,38,45) 120.0898 -DE/DX = 0.0 ! ! A81 A(38,39,40) 119.1758 -DE/DX = 0.0 ! ! A82 A(38,39,44) 120.4486 -DE/DX = 0.0 ! ! A83 A(40,39,44) 120.3755 -DE/DX = 0.0 ! ! A84 A(39,40,41) 120.131 -DE/DX = 0.0 ! ! A85 A(39,40,43) 120.1549 -DE/DX = 0.0 ! ! A86 A(41,40,43) 119.7139 -DE/DX = 0.0 ! ! A87 A(36,41,40) 121.6617 -DE/DX = 0.0 ! ! A88 A(36,41,42) 119.9885 -DE/DX = 0.0 ! ! A89 A(40,41,42) 118.3497 -DE/DX = 0.0 ! ! A90 A(1,47,48) 121.6209 -DE/DX = 0.0 ! ! A91 A(1,47,52) 120.3104 -DE/DX = 0.0 ! ! A92 A(48,47,52) 117.9251 -DE/DX = 0.0 ! ! A93 A(47,48,49) 120.99 -DE/DX = 0.0 ! ! A94 A(47,48,57) 120.0125 -DE/DX = 0.0 ! ! A95 A(49,48,57) 118.9974 -DE/DX = 0.0 ! ! A96 A(48,49,50) 120.3255 -DE/DX = 0.0 ! ! A97 A(48,49,56) 119.4978 -DE/DX = 0.0 ! ! A98 A(50,49,56) 120.1744 -DE/DX = 0.0 ! ! A99 A(49,50,51) 119.4087 -DE/DX = 0.0 ! ! A100 A(49,50,55) 120.3552 -DE/DX = 0.0 ! ! A101 A(51,50,55) 120.2346 -DE/DX = 0.0 ! ! A102 A(50,51,52) 120.1175 -DE/DX = 0.0 ! ! A103 A(50,51,54) 120.1737 -DE/DX = 0.0 ! ! A104 A(52,51,54) 119.7032 -DE/DX = 0.0 ! ! A105 A(47,52,51) 121.1779 -DE/DX = 0.0 ! ! A106 A(47,52,53) 120.2517 -DE/DX = 0.0 ! ! A107 A(51,52,53) 118.5701 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 3.0016 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) 92.8871 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) -173.3856 -DE/DX = 0.0 ! ! D4 D(47,1,2,3) -79.5549 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -2.776 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 119.5869 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) -112.2391 -DE/DX = 0.0 ! ! D8 D(25,1,4,3) -120.588 -DE/DX = 0.0 ! ! D9 D(25,1,4,5) 1.775 -DE/DX = 0.0 ! ! D10 D(25,1,4,9) 129.9489 -DE/DX = 0.0 ! ! D11 D(36,1,4,3) 8.6245 -DE/DX = 0.0 ! ! D12 D(36,1,4,5) 130.9874 -DE/DX = 0.0 ! ! D13 D(36,1,4,9) -100.8386 -DE/DX = 0.0 ! ! D14 D(47,1,4,3) 127.5616 -DE/DX = 0.0 ! ! D15 D(47,1,4,5) -110.0755 -DE/DX = 0.0 ! ! D16 D(47,1,4,9) 18.0985 -DE/DX = 0.0 ! ! D17 D(2,1,25,26) 16.9109 -DE/DX = 0.0 ! ! D18 D(2,1,25,30) -161.8468 -DE/DX = 0.0 ! ! D19 D(4,1,25,26) 93.0226 -DE/DX = 0.0 ! ! D20 D(4,1,25,30) -85.7351 -DE/DX = 0.0 ! ! D21 D(36,1,25,26) -72.647 -DE/DX = 0.0 ! ! D22 D(36,1,25,30) 108.5952 -DE/DX = 0.0 ! ! D23 D(47,1,25,26) -169.2866 -DE/DX = 0.0 ! ! D24 D(47,1,25,30) 11.9557 -DE/DX = 0.0 ! ! D25 D(2,1,36,37) 20.2351 -DE/DX = 0.0 ! ! D26 D(2,1,36,41) -162.3279 -DE/DX = 0.0 ! ! D27 D(4,1,36,37) 9.2536 -DE/DX = 0.0 ! ! D28 D(4,1,36,41) -173.3095 -DE/DX = 0.0 ! ! D29 D(25,1,36,37) 138.829 -DE/DX = 0.0 ! ! D30 D(25,1,36,41) -43.7341 -DE/DX = 0.0 ! ! D31 D(47,1,36,37) -109.6708 -DE/DX = 0.0 ! ! D32 D(47,1,36,41) 67.7661 -DE/DX = 0.0 ! ! D33 D(2,1,47,48) -60.2923 -DE/DX = 0.0 ! ! D34 D(2,1,47,52) 115.2613 -DE/DX = 0.0 ! ! D35 D(4,1,47,48) -133.5437 -DE/DX = 0.0 ! ! D36 D(4,1,47,52) 42.0099 -DE/DX = 0.0 ! ! D37 D(25,1,47,48) 126.8057 -DE/DX = 0.0 ! ! D38 D(25,1,47,52) -57.6407 -DE/DX = 0.0 ! ! D39 D(36,1,47,48) 30.2201 -DE/DX = 0.0 ! ! D40 D(36,1,47,52) -154.2263 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -3.7924 -DE/DX = 0.0 ! ! D42 D(1,2,3,10) -126.5836 -DE/DX = 0.0 ! ! D43 D(1,2,3,21) 113.4048 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.1258 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -120.3788 -DE/DX = 0.0 ! ! D46 D(2,3,4,9) 112.8899 -DE/DX = 0.0 ! ! D47 D(10,3,4,1) 120.1519 -DE/DX = 0.0 ! ! D48 D(10,3,4,5) -3.3527 -DE/DX = 0.0 ! ! D49 D(10,3,4,9) -130.0841 -DE/DX = 0.0 ! ! D50 D(21,3,4,1) -109.5749 -DE/DX = 0.0 ! ! D51 D(21,3,4,5) 126.9205 -DE/DX = 0.0 ! ! D52 D(21,3,4,9) 0.1892 -DE/DX = 0.0 ! ! D53 D(2,3,10,11) -2.9181 -DE/DX = 0.0 ! ! D54 D(2,3,10,15) 179.3534 -DE/DX = 0.0 ! ! D55 D(4,3,10,11) -112.7023 -DE/DX = 0.0 ! ! D56 D(4,3,10,15) 69.5692 -DE/DX = 0.0 ! ! D57 D(21,3,10,11) 115.5871 -DE/DX = 0.0 ! ! D58 D(21,3,10,15) -62.1414 -DE/DX = 0.0 ! ! D59 D(2,3,21,22) 61.815 -DE/DX = 0.0 ! ! D60 D(2,3,21,23) -177.9768 -DE/DX = 0.0 ! ! D61 D(2,3,21,24) -58.1059 -DE/DX = 0.0 ! ! D62 D(4,3,21,22) 167.933 -DE/DX = 0.0 ! ! D63 D(4,3,21,23) -71.8588 -DE/DX = 0.0 ! ! D64 D(4,3,21,24) 48.0121 -DE/DX = 0.0 ! ! D65 D(10,3,21,22) -58.1505 -DE/DX = 0.0 ! ! D66 D(10,3,21,23) 62.0577 -DE/DX = 0.0 ! ! D67 D(10,3,21,24) -178.0714 -DE/DX = 0.0 ! ! D68 D(1,4,5,6) -173.7491 -DE/DX = 0.0 ! ! D69 D(1,4,5,7) -52.705 -DE/DX = 0.0 ! ! D70 D(1,4,5,8) 67.2639 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) -69.2796 -DE/DX = 0.0 ! ! D72 D(3,4,5,7) 51.7644 -DE/DX = 0.0 ! ! D73 D(3,4,5,8) 171.7334 -DE/DX = 0.0 ! ! D74 D(9,4,5,6) 57.7032 -DE/DX = 0.0 ! ! D75 D(9,4,5,7) 178.7473 -DE/DX = 0.0 ! ! D76 D(9,4,5,8) -61.2838 -DE/DX = 0.0 ! ! D77 D(3,10,11,12) -178.5806 -DE/DX = 0.0 ! ! D78 D(3,10,11,20) 0.5541 -DE/DX = 0.0 ! ! D79 D(15,10,11,12) -0.8104 -DE/DX = 0.0 ! ! D80 D(15,10,11,20) 178.3242 -DE/DX = 0.0 ! ! D81 D(3,10,15,14) 178.6382 -DE/DX = 0.0 ! ! D82 D(3,10,15,16) -1.4884 -DE/DX = 0.0 ! ! D83 D(11,10,15,14) 0.855 -DE/DX = 0.0 ! ! D84 D(11,10,15,16) -179.2716 -DE/DX = 0.0 ! ! D85 D(10,11,12,13) 0.2637 -DE/DX = 0.0 ! ! D86 D(10,11,12,19) -179.9643 -DE/DX = 0.0 ! ! D87 D(20,11,12,13) -178.8628 -DE/DX = 0.0 ! ! D88 D(20,11,12,19) 0.9092 -DE/DX = 0.0 ! ! D89 D(11,12,13,14) 0.2573 -DE/DX = 0.0 ! ! D90 D(11,12,13,18) -179.975 -DE/DX = 0.0 ! ! D91 D(19,12,13,14) -179.5141 -DE/DX = 0.0 ! ! D92 D(19,12,13,18) 0.2536 -DE/DX = 0.0 ! ! D93 D(12,13,14,15) -0.2171 -DE/DX = 0.0 ! ! D94 D(12,13,14,17) 179.7583 -DE/DX = 0.0 ! ! D95 D(18,13,14,15) -179.9845 -DE/DX = 0.0 ! ! D96 D(18,13,14,17) -0.0091 -DE/DX = 0.0 ! ! D97 D(13,14,15,10) -0.3433 -DE/DX = 0.0 ! ! D98 D(13,14,15,16) 179.7821 -DE/DX = 0.0 ! ! D99 D(17,14,15,10) 179.6814 -DE/DX = 0.0 ! ! D100 D(17,14,15,16) -0.1932 -DE/DX = 0.0 ! ! D101 D(1,25,26,27) -178.196 -DE/DX = 0.0 ! ! D102 D(1,25,26,35) 2.368 -DE/DX = 0.0 ! ! D103 D(30,25,26,27) 0.6328 -DE/DX = 0.0 ! ! D104 D(30,25,26,35) -178.8032 -DE/DX = 0.0 ! ! D105 D(1,25,30,29) 178.675 -DE/DX = 0.0 ! ! D106 D(1,25,30,31) -2.5657 -DE/DX = 0.0 ! ! D107 D(26,25,30,29) -0.0651 -DE/DX = 0.0 ! ! D108 D(26,25,30,31) 178.6942 -DE/DX = 0.0 ! ! D109 D(25,26,27,28) -0.6099 -DE/DX = 0.0 ! ! D110 D(25,26,27,34) 179.7819 -DE/DX = 0.0 ! ! D111 D(35,26,27,28) 178.8303 -DE/DX = 0.0 ! ! D112 D(35,26,27,34) -0.7779 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 0.0093 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -179.6591 -DE/DX = 0.0 ! ! D115 D(34,27,28,29) 179.615 -DE/DX = 0.0 ! ! D116 D(34,27,28,33) -0.0534 -DE/DX = 0.0 ! ! D117 D(27,28,29,30) 0.5557 -DE/DX = 0.0 ! ! D118 D(27,28,29,32) -179.2723 -DE/DX = 0.0 ! ! D119 D(33,28,29,30) -179.7759 -DE/DX = 0.0 ! ! D120 D(33,28,29,32) 0.3961 -DE/DX = 0.0 ! ! D121 D(28,29,30,25) -0.5291 -DE/DX = 0.0 ! ! D122 D(28,29,30,31) -179.3085 -DE/DX = 0.0 ! ! D123 D(32,29,30,25) 179.2999 -DE/DX = 0.0 ! ! D124 D(32,29,30,31) 0.5205 -DE/DX = 0.0 ! ! D125 D(1,36,37,38) 177.7128 -DE/DX = 0.0 ! ! D126 D(1,36,37,46) -2.4449 -DE/DX = 0.0 ! ! D127 D(41,36,37,38) 0.2459 -DE/DX = 0.0 ! ! D128 D(41,36,37,46) -179.9118 -DE/DX = 0.0 ! ! D129 D(1,36,41,40) -177.8578 -DE/DX = 0.0 ! ! D130 D(1,36,41,42) 2.236 -DE/DX = 0.0 ! ! D131 D(37,36,41,40) -0.252 -DE/DX = 0.0 ! ! D132 D(37,36,41,42) 179.8418 -DE/DX = 0.0 ! ! D133 D(36,37,38,39) -0.0756 -DE/DX = 0.0 ! ! D134 D(36,37,38,45) 179.7626 -DE/DX = 0.0 ! ! D135 D(46,37,38,39) -179.9187 -DE/DX = 0.0 ! ! D136 D(46,37,38,45) -0.0805 -DE/DX = 0.0 ! ! D137 D(37,38,39,40) -0.0981 -DE/DX = 0.0 ! ! D138 D(37,38,39,44) 179.7744 -DE/DX = 0.0 ! ! D139 D(45,38,39,40) -179.9354 -DE/DX = 0.0 ! ! D140 D(45,38,39,44) -0.0629 -DE/DX = 0.0 ! ! D141 D(38,39,40,41) 0.0929 -DE/DX = 0.0 ! ! D142 D(38,39,40,43) 179.9325 -DE/DX = 0.0 ! ! D143 D(44,39,40,41) -179.7797 -DE/DX = 0.0 ! ! D144 D(44,39,40,43) 0.0599 -DE/DX = 0.0 ! ! D145 D(39,40,41,36) 0.0865 -DE/DX = 0.0 ! ! D146 D(39,40,41,42) 179.9942 -DE/DX = 0.0 ! ! D147 D(43,40,41,36) -179.7539 -DE/DX = 0.0 ! ! D148 D(43,40,41,42) 0.1538 -DE/DX = 0.0 ! ! D149 D(1,47,48,49) 176.1016 -DE/DX = 0.0 ! ! D150 D(1,47,48,57) -4.0069 -DE/DX = 0.0 ! ! D151 D(52,47,48,49) 0.4459 -DE/DX = 0.0 ! ! D152 D(52,47,48,57) -179.6627 -DE/DX = 0.0 ! ! D153 D(1,47,52,51) -178.0378 -DE/DX = 0.0 ! ! D154 D(1,47,52,53) 1.7589 -DE/DX = 0.0 ! ! D155 D(48,47,52,51) -2.3228 -DE/DX = 0.0 ! ! D156 D(48,47,52,53) 177.474 -DE/DX = 0.0 ! ! D157 D(47,48,49,50) 1.3741 -DE/DX = 0.0 ! ! D158 D(47,48,49,56) -179.1804 -DE/DX = 0.0 ! ! D159 D(57,48,49,50) -178.5184 -DE/DX = 0.0 ! ! D160 D(57,48,49,56) 0.9271 -DE/DX = 0.0 ! ! D161 D(48,49,50,51) -1.3384 -DE/DX = 0.0 ! ! D162 D(48,49,50,55) 179.1125 -DE/DX = 0.0 ! ! D163 D(56,49,50,51) 179.2199 -DE/DX = 0.0 ! ! D164 D(56,49,50,55) -0.3292 -DE/DX = 0.0 ! ! D165 D(49,50,51,52) -0.5175 -DE/DX = 0.0 ! ! D166 D(49,50,51,54) -179.6496 -DE/DX = 0.0 ! ! D167 D(55,50,51,52) 179.0322 -DE/DX = 0.0 ! ! D168 D(55,50,51,54) -0.0999 -DE/DX = 0.0 ! ! D169 D(50,51,52,47) 2.3872 -DE/DX = 0.0 ! ! D170 D(50,51,52,53) -177.4129 -DE/DX = 0.0 ! ! D171 D(54,51,52,47) -178.4765 -DE/DX = 0.0 ! ! D172 D(54,51,52,53) 1.7234 -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 0.143733D+01 0.365333D+01 0.121862D+02 x 0.893073D+00 0.226997D+01 0.757179D+01 y 0.586241D+00 0.149007D+01 0.497035D+01 z -0.961592D+00 -0.244412D+01 -0.815272D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.375066D+03 0.555790D+02 0.618400D+02 aniso 0.876350D+02 0.129862D+02 0.144491D+02 xx 0.370365D+03 0.548825D+02 0.610650D+02 yx -0.815230D+00 -0.120805D+00 -0.134413D+00 yy 0.383845D+03 0.568799D+02 0.632874D+02 zx -0.522377D+01 -0.774083D+00 -0.861283D+00 zy -0.497405D+02 -0.737078D+01 -0.820110D+01 zz 0.370988D+03 0.549748D+02 0.611677D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.02059121 0.02201780 -0.00206384 8 1.96694844 -1.25817581 -2.14861290 6 4.39695918 -1.07306382 -0.87006910 6 3.45253504 0.34804509 1.49338665 6 4.54663382 2.93152314 2.12274803 1 6.52098660 2.79645485 2.72374141 1 4.47268044 4.23579093 0.52946048 1 3.50275375 3.80559862 3.67495942 1 3.62057466 -0.87284047 3.14523686 6 6.29947490 0.27071910 -2.55894144 6 5.65084136 1.02833120 -4.99844465 6 7.43667020 2.20079137 -6.52033627 6 9.88068162 2.64390551 -5.69539711 6 10.53141162 1.86829677 -3.26771353 6 8.76966642 0.69167314 -1.72066945 1 9.32922666 0.10172038 0.15722448 1 12.43559324 2.18956947 -2.58660456 1 11.24601401 3.56075059 -6.90821144 35 6.48586943 3.22544637 -9.87387063 1 3.76726759 0.67272524 -5.69688825 6 5.29762536 -3.76790862 -0.30131058 1 5.56233100 -4.82470615 -2.05320405 1 7.08823828 -3.75174109 0.72204839 1 3.89906318 -4.74833838 0.85614640 6 -0.74460333 3.44632745 -0.20286709 6 -0.18369949 4.66471940 -2.47714686 6 -0.60147817 7.24242851 -2.75987594 6 -1.61146485 8.64267708 -0.77733912 6 -2.19740857 7.44310619 1.48445383 6 -1.75800941 4.86472850 1.77539737 1 -2.25054057 3.97219643 3.54762022 1 -3.00593983 8.51028701 3.03455714 1 -1.94804677 10.65016773 -0.99832207 1 -0.14700488 8.15149653 -4.53749679 1 0.56979816 3.59612033 -4.05137418 6 -2.75578319 -0.97309662 -2.17946159 6 -2.55721690 -2.83925518 -4.04203013 6 -4.63513284 -3.53846601 -5.50304931 6 -6.96585689 -2.38921188 -5.13434845 6 -7.20217058 -0.53385742 -3.28594407 6 -5.12344542 0.15469099 -1.83574065 1 -5.36880938 1.60539873 -0.41232696 1 -9.00686051 0.38420471 -2.97411861 1 -8.58026639 -2.92716057 -6.27414873 1 -4.41893157 -4.98608977 -6.93689371 1 -0.76303294 -3.75712886 -4.36361670 6 -1.44407698 -1.40945051 2.91270026 6 -2.99601246 -3.54195109 2.79061089 6 -3.91625065 -4.67522813 4.98038697 6 -3.34641419 -3.66585135 7.33455795 6 -1.80304999 -1.54133383 7.48990453 6 -0.82885742 -0.45864177 5.30626441 1 0.42989851 1.14233349 5.48625368 1 -1.33455206 -0.74057458 9.31584709 1 -4.08427357 -4.53101977 9.03753080 1 -5.09593579 -6.34270913 4.83356847 1 -3.50225572 -4.33467563 0.97732079 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.143733D+01 0.365333D+01 0.121862D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143733D+01 0.365333D+01 0.121862D+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 0.375066D+03 0.555790D+02 0.618400D+02 aniso 0.876350D+02 0.129862D+02 0.144491D+02 xx 0.375502D+03 0.556437D+02 0.619120D+02 yx 0.281577D+02 0.417253D+01 0.464257D+01 yy 0.345734D+03 0.512325D+02 0.570039D+02 zx -0.182610D+02 -0.270600D+01 -0.301083D+01 zy -0.242053D+02 -0.358686D+01 -0.399092D+01 zz 0.403961D+03 0.598609D+02 0.666042D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\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 Z isomer oxaphosphetane conf 2\\0,1\P,- 0.0072853521,-0.0092809165,-0.0107919332\O,-0.00746151,-0.0223552073,1 .6789556575\C,1.4162560017,-0.0298487536,1.9853513475\C,1.9233831341,- 0.1209105696,0.5313750294\C,2.7829501661,-1.3038371914,0.1107008179\H, 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HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 5 days 11 hours 2 minutes 34.0 seconds. Elapsed time: 0 days 8 hours 14 minutes 19.1 seconds. File lengths (MBytes): RWF= 4914 Int= 0 D2E= 0 Chk= 84 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 00:34:10 2026.