Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93728/Gau-102777.inp" -scrdir="/scratch/webmo-1704971/93728/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 102778. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jan-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ----------------------------------------------------------- C29H27O3P Wittig lab cis-oxaphosphetane B3LYP/6-311+G(2d,p) ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 O 5 B6 4 A5 1 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 1 A13 2 D12 0 C 3 B15 4 A14 1 D13 0 C 16 B16 3 A15 4 D14 0 C 17 B17 16 A16 3 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 3 D23 0 H 3 B26 4 A25 1 D24 0 C 1 B27 2 A26 3 D25 0 C 28 B28 1 A27 2 D26 0 C 29 B29 28 A28 1 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 H 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 1 D35 0 C 1 B38 2 A37 3 D36 0 C 39 B39 1 A38 2 D37 0 C 40 B40 39 A39 1 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 39 B43 1 A42 2 D41 0 H 44 B44 39 A43 1 D42 0 H 43 B45 44 A44 39 D43 0 H 42 B46 43 A45 44 D44 0 H 41 B47 42 A46 43 D45 0 H 40 B48 39 A47 1 D46 0 C 1 B49 2 A48 3 D47 0 C 50 B50 1 A49 2 D48 0 C 51 B51 50 A50 1 D49 0 C 52 B52 51 A51 50 D50 0 C 53 B53 52 A52 51 D51 0 C 50 B54 1 A53 2 D52 0 H 55 B55 50 A54 1 D53 0 H 54 B56 53 A55 52 D54 0 H 53 B57 52 A56 51 D55 0 H 52 B58 51 A57 50 D56 0 H 51 B59 50 A58 1 D57 0 Variables: B1 1.67561 B2 1.46017 B3 2.14747 B4 1.47709 B5 1.21589 B6 1.37209 B7 1.44157 B8 1.5181 B9 1.09533 B10 1.09504 B11 1.09575 B12 1.09486 B13 1.09506 B14 1.08826 B15 1.51569 B16 1.40125 B17 1.39253 B18 1.3974 B19 1.39398 B20 1.39713 B21 1.0847 B22 1.0872 B23 1.08685 B24 1.08705 B25 1.08811 B26 1.09782 B27 1.8453 B28 1.40193 B29 1.39388 B30 1.39573 B31 1.39541 B32 1.39698 B33 1.08503 B34 1.08701 B35 1.08667 B36 1.08638 B37 1.08557 B38 1.90486 B39 1.4049 B40 1.39804 B41 1.39409 B42 1.39609 B43 1.40545 B44 1.08625 B45 1.08715 B46 1.08701 B47 1.0873 B48 1.0829 B49 1.86028 B50 1.40296 B51 1.39674 B52 1.39392 B53 1.39705 B54 1.40679 B55 1.08528 B56 1.08676 B57 1.08677 B58 1.08666 B59 1.0839 A1 104.31718 A2 72.16759 A3 116.34076 A4 127.54066 A5 110.32599 A6 115.45677 A7 107.58188 A8 111.01284 A9 110.97006 A10 109.96477 A11 108.99545 A12 108.98615 A13 110.27982 A14 121.69862 A15 118.90557 A16 120.71671 A17 120.13056 A18 119.45086 A19 120.37181 A20 120.21568 A21 120.0726 A22 120.2188 A23 119.73802 A24 119.61001 A25 108.94627 A26 120.26531 A27 117.43026 A28 120.33371 A29 120.2702 A30 119.6664 A31 120.29351 A32 119.33412 A33 120.21142 A34 120.1723 A35 119.52009 A36 120.07132 A37 89.17585 A38 123.45582 A39 121.04832 A40 120.40596 A41 119.32408 A42 118.85505 A43 119.96303 A44 119.69633 A45 120.3078 A46 120.11233 A47 119.50257 A48 125.83427 A49 120.62018 A50 120.6062 A51 120.25713 A52 119.61431 A53 120.69694 A54 120.2186 A55 120.16273 A56 120.22185 A57 119.5059 A58 120.06008 D1 3.67574 D2 117.31141 D3 -76.37834 D4 100.05313 D5 -174.37287 D6 -179.49543 D7 -60.93305 D8 59.55316 D9 179.36046 D10 -58.0857 D11 58.94483 D12 -115.577 D13 126.8044 D14 67.42015 D15 177.04991 D16 -0.45733 D17 -0.19907 D18 0.21164 D19 -178.91793 D20 -179.52914 D21 -179.9441 D22 179.54555 D23 -3.45552 D24 -107.18923 D25 88.97649 D26 14.91918 D27 -179.81675 D28 -0.06224 D29 0.15746 D30 0.08064 D31 -179.49606 D32 -179.56594 D33 -179.88143 D34 179.53903 D35 -0.57513 D36 -174.41095 D37 17.10634 D38 178.21187 D39 -0.18233 D40 -0.03671 D41 -165.01061 D42 2.23326 D43 -179.7639 D44 -179.7757 D45 -179.89037 D46 -2.20059 D47 -76.28981 D48 -64.51367 D49 178.16546 D50 1.47632 D51 -1.28464 D52 113.39565 D53 -0.7471 D54 -179.52596 D55 179.18711 D56 -179.0575 D57 -1.82495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6756 estimate D2E/DX2 ! ! R2 R(1,4) 2.1475 estimate D2E/DX2 ! ! R3 R(1,28) 1.8453 estimate D2E/DX2 ! ! R4 R(1,39) 1.9049 estimate D2E/DX2 ! ! R5 R(1,50) 1.8603 estimate D2E/DX2 ! ! R6 R(2,3) 1.4602 estimate D2E/DX2 ! ! R7 R(3,4) 1.5199 estimate D2E/DX2 ! ! R8 R(3,16) 1.5157 estimate D2E/DX2 ! ! R9 R(3,27) 1.0978 estimate D2E/DX2 ! ! R10 R(4,5) 1.4771 estimate D2E/DX2 ! ! R11 R(4,15) 1.0883 estimate D2E/DX2 ! ! R12 R(5,6) 1.2159 estimate D2E/DX2 ! ! R13 R(5,7) 1.3721 estimate D2E/DX2 ! ! R14 R(7,8) 1.4416 estimate D2E/DX2 ! ! R15 R(8,9) 1.5181 estimate D2E/DX2 ! ! R16 R(8,13) 1.0949 estimate D2E/DX2 ! ! R17 R(8,14) 1.0951 estimate D2E/DX2 ! ! R18 R(9,10) 1.0953 estimate D2E/DX2 ! ! R19 R(9,11) 1.095 estimate D2E/DX2 ! ! R20 R(9,12) 1.0957 estimate D2E/DX2 ! ! R21 R(16,17) 1.4013 estimate D2E/DX2 ! ! R22 R(16,21) 1.397 estimate D2E/DX2 ! ! R23 R(17,18) 1.3925 estimate D2E/DX2 ! ! R24 R(17,26) 1.0881 estimate D2E/DX2 ! ! R25 R(18,19) 1.3974 estimate D2E/DX2 ! ! R26 R(18,25) 1.087 estimate D2E/DX2 ! ! R27 R(19,20) 1.394 estimate D2E/DX2 ! ! R28 R(19,24) 1.0868 estimate D2E/DX2 ! ! R29 R(20,21) 1.3971 estimate D2E/DX2 ! ! R30 R(20,23) 1.0872 estimate D2E/DX2 ! ! R31 R(21,22) 1.0847 estimate D2E/DX2 ! ! R32 R(28,29) 1.4019 estimate D2E/DX2 ! ! R33 R(28,33) 1.4016 estimate D2E/DX2 ! ! R34 R(29,30) 1.3939 estimate D2E/DX2 ! ! R35 R(29,38) 1.0856 estimate D2E/DX2 ! ! R36 R(30,31) 1.3957 estimate D2E/DX2 ! ! R37 R(30,37) 1.0864 estimate D2E/DX2 ! ! R38 R(31,32) 1.3954 estimate D2E/DX2 ! ! R39 R(31,36) 1.0867 estimate D2E/DX2 ! ! R40 R(32,33) 1.397 estimate D2E/DX2 ! ! R41 R(32,35) 1.087 estimate D2E/DX2 ! ! R42 R(33,34) 1.085 estimate D2E/DX2 ! ! R43 R(39,40) 1.4049 estimate D2E/DX2 ! ! R44 R(39,44) 1.4054 estimate D2E/DX2 ! ! R45 R(40,41) 1.398 estimate D2E/DX2 ! ! R46 R(40,49) 1.0829 estimate D2E/DX2 ! ! R47 R(41,42) 1.3941 estimate D2E/DX2 ! ! R48 R(41,48) 1.0873 estimate D2E/DX2 ! ! R49 R(42,43) 1.3961 estimate D2E/DX2 ! ! R50 R(42,47) 1.087 estimate D2E/DX2 ! ! R51 R(43,44) 1.3945 estimate D2E/DX2 ! ! R52 R(43,46) 1.0872 estimate D2E/DX2 ! ! R53 R(44,45) 1.0862 estimate D2E/DX2 ! ! R54 R(50,51) 1.403 estimate D2E/DX2 ! ! R55 R(50,55) 1.4068 estimate D2E/DX2 ! ! R56 R(51,52) 1.3967 estimate D2E/DX2 ! ! R57 R(51,60) 1.0839 estimate D2E/DX2 ! ! R58 R(52,53) 1.3939 estimate D2E/DX2 ! ! R59 R(52,59) 1.0867 estimate D2E/DX2 ! ! R60 R(53,54) 1.3971 estimate D2E/DX2 ! ! R61 R(53,58) 1.0868 estimate D2E/DX2 ! ! R62 R(54,55) 1.3939 estimate D2E/DX2 ! ! R63 R(54,57) 1.0868 estimate D2E/DX2 ! ! R64 R(55,56) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,4) 72.1676 estimate D2E/DX2 ! ! A2 A(2,1,28) 120.2653 estimate D2E/DX2 ! ! A3 A(2,1,39) 89.1758 estimate D2E/DX2 ! ! A4 A(2,1,50) 125.8343 estimate D2E/DX2 ! ! A5 A(4,1,28) 94.9901 estimate D2E/DX2 ! ! A6 A(4,1,39) 161.2486 estimate D2E/DX2 ! ! A7 A(4,1,50) 92.5683 estimate D2E/DX2 ! ! A8 A(28,1,39) 96.125 estimate D2E/DX2 ! ! A9 A(28,1,50) 112.4653 estimate D2E/DX2 ! ! A10 A(39,1,50) 97.0616 estimate D2E/DX2 ! ! A11 A(1,2,3) 104.3172 estimate D2E/DX2 ! ! A12 A(2,3,4) 100.0349 estimate D2E/DX2 ! ! A13 A(2,3,16) 111.3778 estimate D2E/DX2 ! ! A14 A(2,3,27) 106.1038 estimate D2E/DX2 ! ! A15 A(4,3,16) 121.6986 estimate D2E/DX2 ! ! A16 A(4,3,27) 108.9463 estimate D2E/DX2 ! ! A17 A(16,3,27) 107.6064 estimate D2E/DX2 ! ! A18 A(1,4,3) 83.2099 estimate D2E/DX2 ! ! A19 A(1,4,5) 116.3408 estimate D2E/DX2 ! ! A20 A(1,4,15) 110.2798 estimate D2E/DX2 ! ! A21 A(3,4,5) 120.5006 estimate D2E/DX2 ! ! A22 A(3,4,15) 113.0716 estimate D2E/DX2 ! ! A23 A(5,4,15) 110.6961 estimate D2E/DX2 ! ! A24 A(4,5,6) 127.5407 estimate D2E/DX2 ! ! A25 A(4,5,7) 110.326 estimate D2E/DX2 ! ! A26 A(6,5,7) 122.0359 estimate D2E/DX2 ! ! A27 A(5,7,8) 115.4568 estimate D2E/DX2 ! ! A28 A(7,8,9) 107.5819 estimate D2E/DX2 ! ! A29 A(7,8,13) 108.9954 estimate D2E/DX2 ! ! A30 A(7,8,14) 108.9861 estimate D2E/DX2 ! ! A31 A(9,8,13) 111.8041 estimate D2E/DX2 ! ! A32 A(9,8,14) 111.9328 estimate D2E/DX2 ! ! A33 A(13,8,14) 107.4842 estimate D2E/DX2 ! ! A34 A(8,9,10) 111.0128 estimate D2E/DX2 ! ! A35 A(8,9,11) 110.9701 estimate D2E/DX2 ! ! A36 A(8,9,12) 109.9648 estimate D2E/DX2 ! ! A37 A(10,9,11) 108.2943 estimate D2E/DX2 ! ! A38 A(10,9,12) 108.202 estimate D2E/DX2 ! ! A39 A(11,9,12) 108.3048 estimate D2E/DX2 ! ! A40 A(3,16,17) 118.9056 estimate D2E/DX2 ! ! A41 A(3,16,21) 122.0863 estimate D2E/DX2 ! ! A42 A(17,16,21) 118.8795 estimate D2E/DX2 ! ! A43 A(16,17,18) 120.7167 estimate D2E/DX2 ! ! A44 A(16,17,26) 119.61 estimate D2E/DX2 ! ! A45 A(18,17,26) 119.6714 estimate D2E/DX2 ! ! A46 A(17,18,19) 120.1306 estimate D2E/DX2 ! ! A47 A(17,18,25) 119.738 estimate D2E/DX2 ! ! A48 A(19,18,25) 120.1314 estimate D2E/DX2 ! ! A49 A(18,19,20) 119.4509 estimate D2E/DX2 ! ! A50 A(18,19,24) 120.2188 estimate D2E/DX2 ! ! A51 A(20,19,24) 120.3298 estimate D2E/DX2 ! ! A52 A(19,20,21) 120.3718 estimate D2E/DX2 ! ! A53 A(19,20,23) 120.0726 estimate D2E/DX2 ! ! A54 A(21,20,23) 119.5551 estimate D2E/DX2 ! ! A55 A(16,21,20) 120.4414 estimate D2E/DX2 ! ! A56 A(16,21,22) 119.3398 estimate D2E/DX2 ! ! A57 A(20,21,22) 120.2157 estimate D2E/DX2 ! ! A58 A(1,28,29) 117.4303 estimate D2E/DX2 ! ! A59 A(1,28,33) 123.3128 estimate D2E/DX2 ! ! A60 A(29,28,33) 119.2553 estimate D2E/DX2 ! ! A61 A(28,29,30) 120.3337 estimate D2E/DX2 ! ! A62 A(28,29,38) 120.0713 estimate D2E/DX2 ! ! A63 A(30,29,38) 119.5907 estimate D2E/DX2 ! ! A64 A(29,30,31) 120.2702 estimate D2E/DX2 ! ! A65 A(29,30,37) 119.5201 estimate D2E/DX2 ! ! A66 A(31,30,37) 120.2085 estimate D2E/DX2 ! ! A67 A(30,31,32) 119.6664 estimate D2E/DX2 ! ! A68 A(30,31,36) 120.1723 estimate D2E/DX2 ! ! A69 A(32,31,36) 120.1613 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.2935 estimate D2E/DX2 ! ! A71 A(31,32,35) 120.2114 estimate D2E/DX2 ! ! A72 A(33,32,35) 119.4941 estimate D2E/DX2 ! ! A73 A(28,33,32) 120.1791 estimate D2E/DX2 ! ! A74 A(28,33,34) 120.4803 estimate D2E/DX2 ! ! A75 A(32,33,34) 119.3341 estimate D2E/DX2 ! ! A76 A(1,39,40) 123.4558 estimate D2E/DX2 ! ! A77 A(1,39,44) 118.8551 estimate D2E/DX2 ! ! A78 A(40,39,44) 117.6569 estimate D2E/DX2 ! ! A79 A(39,40,41) 121.0483 estimate D2E/DX2 ! ! A80 A(39,40,49) 119.5026 estimate D2E/DX2 ! ! A81 A(41,40,49) 119.4478 estimate D2E/DX2 ! ! A82 A(40,41,42) 120.406 estimate D2E/DX2 ! ! A83 A(40,41,48) 119.4815 estimate D2E/DX2 ! ! A84 A(42,41,48) 120.1123 estimate D2E/DX2 ! ! A85 A(41,42,43) 119.3241 estimate D2E/DX2 ! ! A86 A(41,42,47) 120.368 estimate D2E/DX2 ! ! A87 A(43,42,47) 120.3078 estimate D2E/DX2 ! ! A88 A(42,43,44) 120.1258 estimate D2E/DX2 ! ! A89 A(42,43,46) 120.1775 estimate D2E/DX2 ! ! A90 A(44,43,46) 119.6963 estimate D2E/DX2 ! ! A91 A(39,44,43) 121.4384 estimate D2E/DX2 ! ! A92 A(39,44,45) 119.963 estimate D2E/DX2 ! ! A93 A(43,44,45) 118.5971 estimate D2E/DX2 ! ! A94 A(1,50,51) 120.6202 estimate D2E/DX2 ! ! A95 A(1,50,55) 120.6969 estimate D2E/DX2 ! ! A96 A(51,50,55) 118.6507 estimate D2E/DX2 ! ! A97 A(50,51,52) 120.6062 estimate D2E/DX2 ! ! A98 A(50,51,60) 120.0601 estimate D2E/DX2 ! ! A99 A(52,51,60) 119.3337 estimate D2E/DX2 ! ! A100 A(51,52,53) 120.2571 estimate D2E/DX2 ! ! A101 A(51,52,59) 119.5059 estimate D2E/DX2 ! ! A102 A(53,52,59) 120.2348 estimate D2E/DX2 ! ! A103 A(52,53,54) 119.6143 estimate D2E/DX2 ! ! A104 A(52,53,58) 120.2219 estimate D2E/DX2 ! ! A105 A(54,53,58) 120.1622 estimate D2E/DX2 ! ! A106 A(53,54,55) 120.2827 estimate D2E/DX2 ! ! A107 A(53,54,57) 120.1627 estimate D2E/DX2 ! ! A108 A(55,54,57) 119.5459 estimate D2E/DX2 ! ! A109 A(50,55,54) 120.5376 estimate D2E/DX2 ! ! A110 A(50,55,56) 120.2186 estimate D2E/DX2 ! ! A111 A(54,55,56) 119.2402 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 3.6757 estimate D2E/DX2 ! ! D2 D(28,1,2,3) 88.9765 estimate D2E/DX2 ! ! D3 D(39,1,2,3) -174.411 estimate D2E/DX2 ! ! D4 D(50,1,2,3) -76.2898 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -3.4456 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 117.3114 estimate D2E/DX2 ! ! D7 D(2,1,4,15) -115.577 estimate D2E/DX2 ! ! D8 D(28,1,4,3) -123.6686 estimate D2E/DX2 ! ! D9 D(28,1,4,5) -2.9116 estimate D2E/DX2 ! ! D10 D(28,1,4,15) 124.2 estimate D2E/DX2 ! ! D11 D(39,1,4,3) 2.5153 estimate D2E/DX2 ! ! D12 D(39,1,4,5) 123.2723 estimate D2E/DX2 ! ! D13 D(39,1,4,15) -109.6161 estimate D2E/DX2 ! ! D14 D(50,1,4,3) 123.5087 estimate D2E/DX2 ! ! D15 D(50,1,4,5) -115.7343 estimate D2E/DX2 ! ! D16 D(50,1,4,15) 11.3773 estimate D2E/DX2 ! ! D17 D(2,1,28,29) 14.9192 estimate D2E/DX2 ! ! D18 D(2,1,28,33) -164.6094 estimate D2E/DX2 ! ! D19 D(4,1,28,29) 87.1636 estimate D2E/DX2 ! ! D20 D(4,1,28,33) -92.365 estimate D2E/DX2 ! ! D21 D(39,1,28,29) -77.71 estimate D2E/DX2 ! ! D22 D(39,1,28,33) 102.7614 estimate D2E/DX2 ! ! D23 D(50,1,28,29) -177.9731 estimate D2E/DX2 ! ! D24 D(50,1,28,33) 2.4983 estimate D2E/DX2 ! ! D25 D(2,1,39,40) 17.1063 estimate D2E/DX2 ! ! D26 D(2,1,39,44) -165.0106 estimate D2E/DX2 ! ! D27 D(4,1,39,40) 11.4322 estimate D2E/DX2 ! ! D28 D(4,1,39,44) -170.6848 estimate D2E/DX2 ! ! D29 D(28,1,39,40) 137.4647 estimate D2E/DX2 ! ! D30 D(28,1,39,44) -44.6522 estimate D2E/DX2 ! ! D31 D(50,1,39,40) -108.9228 estimate D2E/DX2 ! ! D32 D(50,1,39,44) 68.9603 estimate D2E/DX2 ! ! D33 D(2,1,50,51) -64.5137 estimate D2E/DX2 ! ! D34 D(2,1,50,55) 113.3956 estimate D2E/DX2 ! ! D35 D(4,1,50,51) -134.2878 estimate D2E/DX2 ! ! D36 D(4,1,50,55) 43.6215 estimate D2E/DX2 ! ! D37 D(28,1,50,51) 129.2372 estimate D2E/DX2 ! ! D38 D(28,1,50,55) -52.8535 estimate D2E/DX2 ! ! D39 D(39,1,50,51) 29.5909 estimate D2E/DX2 ! ! D40 D(39,1,50,55) -152.4998 estimate D2E/DX2 ! ! D41 D(1,2,3,4) -5.0239 estimate D2E/DX2 ! ! D42 D(1,2,3,16) -134.9882 estimate D2E/DX2 ! ! D43 D(1,2,3,27) 108.1972 estimate D2E/DX2 ! ! D44 D(2,3,4,1) 3.823 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -112.8224 estimate D2E/DX2 ! ! D46 D(2,3,4,15) 113.0118 estimate D2E/DX2 ! ! D47 D(16,3,4,1) 126.8044 estimate D2E/DX2 ! ! D48 D(16,3,4,5) 10.159 estimate D2E/DX2 ! ! D49 D(16,3,4,15) -124.0068 estimate D2E/DX2 ! ! D50 D(27,3,4,1) -107.1892 estimate D2E/DX2 ! ! D51 D(27,3,4,5) 136.1654 estimate D2E/DX2 ! ! D52 D(27,3,4,15) 1.9996 estimate D2E/DX2 ! ! D53 D(2,3,16,17) -175.0842 estimate D2E/DX2 ! ! D54 D(2,3,16,21) 0.7438 estimate D2E/DX2 ! ! D55 D(4,3,16,17) 67.4201 estimate D2E/DX2 ! ! D56 D(4,3,16,21) -116.7519 estimate D2E/DX2 ! ! D57 D(27,3,16,17) -59.1885 estimate D2E/DX2 ! ! D58 D(27,3,16,21) 116.6395 estimate D2E/DX2 ! ! D59 D(1,4,5,6) -76.3783 estimate D2E/DX2 ! ! D60 D(1,4,5,7) 100.0531 estimate D2E/DX2 ! ! D61 D(3,4,5,6) 21.5846 estimate D2E/DX2 ! ! D62 D(3,4,5,7) -161.9839 estimate D2E/DX2 ! ! D63 D(15,4,5,6) 156.7164 estimate D2E/DX2 ! ! D64 D(15,4,5,7) -26.8521 estimate D2E/DX2 ! ! D65 D(4,5,7,8) -174.3729 estimate D2E/DX2 ! ! D66 D(6,5,7,8) 2.2895 estimate D2E/DX2 ! ! D67 D(5,7,8,9) -179.4954 estimate D2E/DX2 ! ! D68 D(5,7,8,13) -58.0857 estimate D2E/DX2 ! ! D69 D(5,7,8,14) 58.9448 estimate D2E/DX2 ! ! D70 D(7,8,9,10) -60.9331 estimate D2E/DX2 ! ! D71 D(7,8,9,11) 59.5532 estimate D2E/DX2 ! ! D72 D(7,8,9,12) 179.3605 estimate D2E/DX2 ! ! D73 D(13,8,9,10) 179.429 estimate D2E/DX2 ! ! D74 D(13,8,9,11) -60.0848 estimate D2E/DX2 ! ! D75 D(13,8,9,12) 59.7225 estimate D2E/DX2 ! ! D76 D(14,8,9,10) 58.7699 estimate D2E/DX2 ! ! D77 D(14,8,9,11) 179.2561 estimate D2E/DX2 ! ! D78 D(14,8,9,12) -60.9366 estimate D2E/DX2 ! ! D79 D(3,16,17,18) 177.0499 estimate D2E/DX2 ! ! D80 D(3,16,17,26) -3.4555 estimate D2E/DX2 ! ! D81 D(21,16,17,18) 1.0864 estimate D2E/DX2 ! ! D82 D(21,16,17,26) -179.419 estimate D2E/DX2 ! ! D83 D(3,16,21,20) -176.9003 estimate D2E/DX2 ! ! D84 D(3,16,21,22) 2.4559 estimate D2E/DX2 ! ! D85 D(17,16,21,20) -1.0713 estimate D2E/DX2 ! ! D86 D(17,16,21,22) 178.285 estimate D2E/DX2 ! ! D87 D(16,17,18,19) -0.4573 estimate D2E/DX2 ! ! D88 D(16,17,18,25) 179.5456 estimate D2E/DX2 ! ! D89 D(26,17,18,19) -179.9516 estimate D2E/DX2 ! ! D90 D(26,17,18,25) 0.0513 estimate D2E/DX2 ! ! D91 D(17,18,19,20) -0.1991 estimate D2E/DX2 ! ! D92 D(17,18,19,24) -179.9441 estimate D2E/DX2 ! ! D93 D(25,18,19,20) 179.798 estimate D2E/DX2 ! ! D94 D(25,18,19,24) 0.053 estimate D2E/DX2 ! ! D95 D(18,19,20,21) 0.2116 estimate D2E/DX2 ! ! D96 D(18,19,20,23) -179.5291 estimate D2E/DX2 ! ! D97 D(24,19,20,21) 179.9564 estimate D2E/DX2 ! ! D98 D(24,19,20,23) 0.2156 estimate D2E/DX2 ! ! D99 D(19,20,21,16) 0.4326 estimate D2E/DX2 ! ! D100 D(19,20,21,22) -178.9179 estimate D2E/DX2 ! ! D101 D(23,20,21,16) -179.8253 estimate D2E/DX2 ! ! D102 D(23,20,21,22) 0.8242 estimate D2E/DX2 ! ! D103 D(1,28,29,30) -179.8168 estimate D2E/DX2 ! ! D104 D(1,28,29,38) -0.5751 estimate D2E/DX2 ! ! D105 D(33,28,29,30) -0.2683 estimate D2E/DX2 ! ! D106 D(33,28,29,38) 178.9733 estimate D2E/DX2 ! ! D107 D(1,28,33,32) -179.9744 estimate D2E/DX2 ! ! D108 D(1,28,33,34) -0.9034 estimate D2E/DX2 ! ! D109 D(29,28,33,32) 0.5052 estimate D2E/DX2 ! ! D110 D(29,28,33,34) 179.5761 estimate D2E/DX2 ! ! D111 D(28,29,30,31) -0.0622 estimate D2E/DX2 ! ! D112 D(28,29,30,37) 179.539 estimate D2E/DX2 ! ! D113 D(38,29,30,31) -179.3075 estimate D2E/DX2 ! ! D114 D(38,29,30,37) 0.2938 estimate D2E/DX2 ! ! D115 D(29,30,31,32) 0.1575 estimate D2E/DX2 ! ! D116 D(29,30,31,36) -179.8814 estimate D2E/DX2 ! ! D117 D(37,30,31,32) -179.4411 estimate D2E/DX2 ! ! D118 D(37,30,31,36) 0.5201 estimate D2E/DX2 ! ! D119 D(30,31,32,33) 0.0806 estimate D2E/DX2 ! ! D120 D(30,31,32,35) -179.5659 estimate D2E/DX2 ! ! D121 D(36,31,32,33) -179.8805 estimate D2E/DX2 ! ! D122 D(36,31,32,35) 0.4729 estimate D2E/DX2 ! ! D123 D(31,32,33,28) -0.4145 estimate D2E/DX2 ! ! D124 D(31,32,33,34) -179.4961 estimate D2E/DX2 ! ! D125 D(35,32,33,28) 179.2346 estimate D2E/DX2 ! ! D126 D(35,32,33,34) 0.153 estimate D2E/DX2 ! ! D127 D(1,39,40,41) 178.2119 estimate D2E/DX2 ! ! D128 D(1,39,40,49) -2.2006 estimate D2E/DX2 ! ! D129 D(44,39,40,41) 0.3051 estimate D2E/DX2 ! ! D130 D(44,39,40,49) 179.8927 estimate D2E/DX2 ! ! D131 D(1,39,44,43) -178.2256 estimate D2E/DX2 ! ! D132 D(1,39,44,45) 2.2333 estimate D2E/DX2 ! ! D133 D(40,39,44,43) -0.2196 estimate D2E/DX2 ! ! D134 D(40,39,44,45) -179.7607 estimate D2E/DX2 ! ! D135 D(39,40,41,42) -0.1823 estimate D2E/DX2 ! ! D136 D(39,40,41,48) 179.6723 estimate D2E/DX2 ! ! D137 D(49,40,41,42) -179.7701 estimate D2E/DX2 ! ! D138 D(49,40,41,48) 0.0845 estimate D2E/DX2 ! ! D139 D(40,41,42,43) -0.0367 estimate D2E/DX2 ! ! D140 D(40,41,42,47) 179.8611 estimate D2E/DX2 ! ! D141 D(48,41,42,43) -179.8904 estimate D2E/DX2 ! ! D142 D(48,41,42,47) 0.0074 estimate D2E/DX2 ! ! D143 D(41,42,43,44) 0.1222 estimate D2E/DX2 ! ! D144 D(41,42,43,46) 179.8939 estimate D2E/DX2 ! ! D145 D(47,42,43,44) -179.7757 estimate D2E/DX2 ! ! D146 D(47,42,43,46) -0.004 estimate D2E/DX2 ! ! D147 D(42,43,44,39) 0.0089 estimate D2E/DX2 ! ! D148 D(42,43,44,45) 179.5562 estimate D2E/DX2 ! ! D149 D(46,43,44,39) -179.7639 estimate D2E/DX2 ! ! D150 D(46,43,44,45) -0.2166 estimate D2E/DX2 ! ! D151 D(1,50,51,52) 178.1655 estimate D2E/DX2 ! ! D152 D(1,50,51,60) -1.825 estimate D2E/DX2 ! ! D153 D(55,50,51,52) 0.214 estimate D2E/DX2 ! ! D154 D(55,50,51,60) -179.7764 estimate D2E/DX2 ! ! D155 D(1,50,55,54) 179.9494 estimate D2E/DX2 ! ! D156 D(1,50,55,56) -0.7471 estimate D2E/DX2 ! ! D157 D(51,50,55,54) -2.1008 estimate D2E/DX2 ! ! D158 D(51,50,55,56) 177.2027 estimate D2E/DX2 ! ! D159 D(50,51,52,53) 1.4763 estimate D2E/DX2 ! ! D160 D(50,51,52,59) -179.0575 estimate D2E/DX2 ! ! D161 D(60,51,52,53) -178.5332 estimate D2E/DX2 ! ! D162 D(60,51,52,59) 0.933 estimate D2E/DX2 ! ! D163 D(51,52,53,54) -1.2846 estimate D2E/DX2 ! ! D164 D(51,52,53,58) 179.1871 estimate D2E/DX2 ! ! D165 D(59,52,53,54) 179.2531 estimate D2E/DX2 ! ! D166 D(59,52,53,58) -0.2752 estimate D2E/DX2 ! ! D167 D(52,53,54,55) -0.6003 estimate D2E/DX2 ! ! D168 D(52,53,54,57) -179.526 estimate D2E/DX2 ! ! D169 D(58,53,54,55) 178.9283 estimate D2E/DX2 ! ! D170 D(58,53,54,57) 0.0026 estimate D2E/DX2 ! ! D171 D(53,54,55,50) 2.3125 estimate D2E/DX2 ! ! D172 D(53,54,55,56) -176.9978 estimate D2E/DX2 ! ! D173 D(57,54,55,50) -178.7552 estimate D2E/DX2 ! ! D174 D(57,54,55,56) 1.9345 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= 359 maximum allowed number of steps= 360. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.765589 -0.299233 -0.256409 2 8 0 -0.183398 -1.545023 -0.852298 3 6 0 -1.303785 -0.867871 -1.499047 4 6 0 -0.994374 0.572378 -1.125008 5 6 0 -1.880171 1.314973 -0.205390 6 8 0 -2.661050 0.854036 0.604638 7 8 0 -1.660004 2.664620 -0.317638 8 6 0 -2.377006 3.489679 0.622201 9 6 0 -2.014977 4.935282 0.332713 10 1 0 -0.940255 5.104090 0.460048 11 1 0 -2.287021 5.209783 -0.691862 12 1 0 -2.549693 5.599833 1.020546 13 1 0 -3.450804 3.308752 0.508447 14 1 0 -2.099568 3.194386 1.639545 15 1 0 -0.727021 1.187542 -1.981983 16 6 0 -2.624712 -1.518071 -1.138888 17 6 0 -3.796108 -1.058894 -1.755734 18 6 0 -5.021286 -1.668981 -1.499067 19 6 0 -5.093543 -2.757621 -0.625937 20 6 0 -3.929971 -3.228171 -0.019409 21 6 0 -2.701301 -2.615180 -0.277423 22 1 0 -1.794898 -2.994321 0.182213 23 1 0 -3.973378 -4.079298 0.655653 24 1 0 -6.048879 -3.235437 -0.425285 25 1 0 -5.921247 -1.295045 -1.980646 26 1 0 -3.748575 -0.211207 -2.436283 27 1 0 -1.154371 -0.995612 -2.579124 28 6 0 0.461070 0.375058 1.434078 29 6 0 -0.345287 -0.381794 2.295680 30 6 0 -0.617841 0.072395 3.584998 31 6 0 -0.088959 1.284846 4.030305 32 6 0 0.712729 2.043704 3.176721 33 6 0 0.984917 1.595486 1.881897 34 1 0 1.616925 2.193980 1.234080 35 1 0 1.134985 2.985870 3.516738 36 1 0 -0.300893 1.636488 5.036432 37 1 0 -1.250484 -0.521087 4.239030 38 1 0 -0.771579 -1.320911 1.956857 39 6 0 2.071821 -1.582349 0.268833 40 6 0 2.110633 -2.895957 -0.227828 41 6 0 3.114888 -3.785860 0.164691 42 6 0 4.105075 -3.382346 1.059225 43 6 0 4.084720 -2.079109 1.559447 44 6 0 3.080612 -1.194526 1.167284 45 1 0 3.084465 -0.188701 1.577443 46 1 0 4.849089 -1.750294 2.259102 47 1 0 4.884327 -4.075465 1.365742 48 1 0 3.117408 -4.798417 -0.231476 49 1 0 1.346971 -3.226937 -0.920611 50 6 0 1.898359 0.782692 -1.259868 51 6 0 3.016175 0.238256 -1.909772 52 6 0 3.844934 1.043695 -2.694188 53 6 0 3.587412 2.408211 -2.815832 54 6 0 2.479154 2.961864 -2.170082 55 6 0 1.627563 2.154050 -1.418353 56 1 0 0.744665 2.592507 -0.964396 57 1 0 2.265627 4.023187 -2.265147 58 1 0 4.240254 3.036762 -3.415662 59 1 0 4.697187 0.600291 -3.202020 60 1 0 3.244089 -0.816350 -1.806345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486677 0.1147638 0.0960785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.1307702802 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.07D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 8.17D-07 NBFU= 1053 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -1688.75631529 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0040 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.14753 -19.15251 -19.14117 -19.09195 -10.28286 Alpha occ. eigenvalues -- -10.23516 -10.21896 -10.20052 -10.19381 -10.19185 Alpha occ. eigenvalues -- -10.19165 -10.19136 -10.18961 -10.18887 -10.18668 Alpha occ. eigenvalues -- -10.18357 -10.18332 -10.18223 -10.18048 -10.17756 Alpha occ. eigenvalues -- -10.17750 -10.17661 -10.17634 -10.17580 -10.17541 Alpha occ. eigenvalues -- -10.17347 -10.16722 -10.16694 -10.16639 -10.16622 Alpha occ. eigenvalues -- -10.16490 -10.16445 -10.16330 -6.62861 -4.79128 Alpha occ. eigenvalues -- -4.79030 -4.78866 -1.08694 -1.04340 -1.00093 Alpha occ. eigenvalues -- -0.87436 -0.86578 -0.85608 -0.85077 -0.78701 Alpha occ. eigenvalues -- -0.78546 -0.76652 -0.76341 -0.75917 -0.75518 Alpha occ. eigenvalues -- -0.74700 -0.74542 -0.73924 -0.72895 -0.68175 Alpha occ. eigenvalues -- -0.65505 -0.62421 -0.62027 -0.61584 -0.61131 Alpha occ. eigenvalues -- -0.60613 -0.60138 -0.59881 -0.58113 -0.57414 Alpha occ. eigenvalues -- -0.54886 -0.53465 -0.52646 -0.52322 -0.51230 Alpha occ. eigenvalues -- -0.49543 -0.48487 -0.48011 -0.47754 -0.46919 Alpha occ. eigenvalues -- -0.46775 -0.46175 -0.45947 -0.45490 -0.45042 Alpha occ. eigenvalues -- -0.44867 -0.44064 -0.43807 -0.43747 -0.43066 Alpha occ. eigenvalues -- -0.42494 -0.42327 -0.42163 -0.41468 -0.41298 Alpha occ. eigenvalues -- -0.40082 -0.39746 -0.39081 -0.38599 -0.37949 Alpha occ. eigenvalues -- -0.37499 -0.36904 -0.36610 -0.36290 -0.35989 Alpha occ. eigenvalues -- -0.35591 -0.35445 -0.34854 -0.34676 -0.34295 Alpha occ. eigenvalues -- -0.33986 -0.33166 -0.32588 -0.30465 -0.29495 Alpha occ. eigenvalues -- -0.28008 -0.27345 -0.27087 -0.26801 -0.26169 Alpha occ. eigenvalues -- -0.25684 -0.24844 -0.24693 -0.23871 -0.22821 Alpha virt. eigenvalues -- -0.05181 -0.03463 -0.03022 -0.02472 -0.02043 Alpha virt. eigenvalues -- -0.01361 -0.01065 -0.00852 -0.00444 0.00193 Alpha virt. eigenvalues -- 0.00442 0.00464 0.00949 0.01531 0.01921 Alpha virt. eigenvalues -- 0.02133 0.02199 0.02710 0.03163 0.03624 Alpha virt. eigenvalues -- 0.03786 0.04201 0.04350 0.04649 0.04886 Alpha virt. eigenvalues -- 0.05128 0.05516 0.05893 0.06045 0.06171 Alpha virt. eigenvalues -- 0.06493 0.06966 0.07076 0.07456 0.07601 Alpha virt. eigenvalues -- 0.08180 0.08301 0.08503 0.08711 0.09003 Alpha virt. eigenvalues -- 0.09061 0.09225 0.09379 0.09483 0.09668 Alpha virt. eigenvalues -- 0.09945 0.10528 0.10921 0.11119 0.11227 Alpha virt. eigenvalues -- 0.11710 0.11817 0.12183 0.12355 0.12400 Alpha virt. eigenvalues -- 0.12741 0.12922 0.13220 0.13435 0.13457 Alpha virt. eigenvalues -- 0.13680 0.14157 0.14265 0.14674 0.14854 Alpha virt. eigenvalues -- 0.14894 0.15096 0.15351 0.15575 0.15647 Alpha virt. eigenvalues -- 0.16184 0.16256 0.16318 0.16487 0.16615 Alpha virt. eigenvalues -- 0.16840 0.16939 0.17424 0.17610 0.17783 Alpha virt. eigenvalues -- 0.17925 0.17998 0.18367 0.18516 0.18540 Alpha virt. eigenvalues -- 0.18893 0.19170 0.19195 0.19334 0.19419 Alpha virt. eigenvalues -- 0.19736 0.19819 0.20095 0.20176 0.20319 Alpha virt. eigenvalues -- 0.20598 0.20804 0.20958 0.21054 0.21240 Alpha virt. eigenvalues -- 0.21285 0.21482 0.21805 0.21944 0.22145 Alpha virt. eigenvalues -- 0.22163 0.22259 0.22796 0.22888 0.23048 Alpha virt. eigenvalues -- 0.23185 0.23407 0.23633 0.23821 0.24243 Alpha virt. eigenvalues -- 0.24360 0.24458 0.24646 0.24944 0.25080 Alpha virt. eigenvalues -- 0.25276 0.25626 0.25703 0.25763 0.25919 Alpha virt. eigenvalues -- 0.26308 0.26551 0.26680 0.27002 0.27203 Alpha virt. eigenvalues -- 0.27298 0.27464 0.28020 0.28112 0.28320 Alpha virt. eigenvalues -- 0.28530 0.28664 0.28987 0.29182 0.29235 Alpha virt. eigenvalues -- 0.29482 0.29734 0.29836 0.29872 0.30284 Alpha virt. eigenvalues -- 0.30583 0.30777 0.30946 0.31063 0.31397 Alpha virt. eigenvalues -- 0.31666 0.31908 0.32094 0.32160 0.32279 Alpha virt. eigenvalues -- 0.32816 0.33141 0.33280 0.33428 0.33837 Alpha virt. eigenvalues -- 0.34137 0.34440 0.35078 0.35345 0.35412 Alpha virt. eigenvalues -- 0.35929 0.36045 0.36747 0.36824 0.37164 Alpha virt. eigenvalues -- 0.37872 0.38580 0.38754 0.38888 0.39387 Alpha virt. eigenvalues -- 0.39539 0.39703 0.39884 0.40430 0.41040 Alpha virt. eigenvalues -- 0.41545 0.42126 0.42432 0.43184 0.43652 Alpha virt. eigenvalues -- 0.44151 0.44617 0.45193 0.45350 0.45701 Alpha virt. eigenvalues -- 0.46417 0.46908 0.47629 0.48276 0.48488 Alpha virt. eigenvalues -- 0.48830 0.49067 0.49427 0.49708 0.49889 Alpha virt. eigenvalues -- 0.50257 0.50734 0.51170 0.51360 0.51536 Alpha virt. eigenvalues -- 0.51931 0.52090 0.52214 0.52391 0.52431 Alpha virt. eigenvalues -- 0.52843 0.53375 0.53593 0.53643 0.53950 Alpha virt. eigenvalues -- 0.54418 0.54705 0.55236 0.55744 0.56054 Alpha virt. eigenvalues -- 0.56252 0.56650 0.56917 0.57152 0.57627 Alpha virt. eigenvalues -- 0.57905 0.58014 0.58411 0.58687 0.59156 Alpha virt. eigenvalues -- 0.59323 0.59938 0.60099 0.60368 0.60857 Alpha virt. eigenvalues -- 0.61139 0.61408 0.61759 0.62199 0.62472 Alpha virt. eigenvalues -- 0.62516 0.62884 0.62967 0.63557 0.63704 Alpha virt. eigenvalues -- 0.63900 0.64271 0.64531 0.64773 0.64922 Alpha virt. eigenvalues -- 0.65143 0.65513 0.65695 0.66195 0.66321 Alpha virt. eigenvalues -- 0.66558 0.66734 0.66951 0.67239 0.67374 Alpha virt. eigenvalues -- 0.67540 0.67860 0.68143 0.68280 0.68328 Alpha virt. eigenvalues -- 0.68762 0.68991 0.69198 0.69435 0.69787 Alpha virt. eigenvalues -- 0.70157 0.70460 0.70917 0.71322 0.71531 Alpha virt. eigenvalues -- 0.71606 0.72122 0.72305 0.72805 0.73040 Alpha virt. eigenvalues -- 0.73282 0.73800 0.74039 0.74381 0.74609 Alpha virt. eigenvalues -- 0.74674 0.75124 0.75407 0.75523 0.75885 Alpha virt. eigenvalues -- 0.76335 0.76591 0.76809 0.77071 0.77462 Alpha virt. eigenvalues -- 0.77598 0.77833 0.78573 0.78829 0.79034 Alpha virt. eigenvalues -- 0.79233 0.79686 0.79748 0.80078 0.80251 Alpha virt. eigenvalues -- 0.80434 0.80652 0.80754 0.81441 0.81563 Alpha virt. eigenvalues -- 0.81828 0.81992 0.82324 0.82515 0.82813 Alpha virt. eigenvalues -- 0.83070 0.83431 0.83636 0.83778 0.84080 Alpha virt. eigenvalues -- 0.84370 0.84633 0.84702 0.85037 0.85677 Alpha virt. eigenvalues -- 0.86010 0.86143 0.86340 0.87041 0.87086 Alpha virt. eigenvalues -- 0.87555 0.87957 0.88233 0.88659 0.89016 Alpha virt. eigenvalues -- 0.89401 0.89776 0.89986 0.90539 0.90938 Alpha virt. eigenvalues -- 0.91391 0.91840 0.92455 0.92749 0.92920 Alpha virt. eigenvalues -- 0.93750 0.95085 0.95403 0.95985 0.96277 Alpha virt. eigenvalues -- 0.96776 0.97853 0.98155 0.98310 0.99126 Alpha virt. eigenvalues -- 0.99257 1.00139 1.00387 1.00615 1.01068 Alpha virt. eigenvalues -- 1.01340 1.01997 1.02605 1.02909 1.04155 Alpha virt. eigenvalues -- 1.04376 1.05301 1.05916 1.06431 1.06623 Alpha virt. eigenvalues -- 1.07717 1.07988 1.08535 1.09405 1.11048 Alpha virt. eigenvalues -- 1.11834 1.11858 1.12521 1.13007 1.13594 Alpha virt. eigenvalues -- 1.14059 1.15220 1.15784 1.16045 1.16456 Alpha virt. eigenvalues -- 1.17109 1.18099 1.18338 1.18430 1.19424 Alpha virt. eigenvalues -- 1.19907 1.20328 1.20727 1.21086 1.21430 Alpha virt. eigenvalues -- 1.21894 1.22126 1.22768 1.23420 1.23690 Alpha virt. eigenvalues -- 1.24287 1.24482 1.24883 1.25312 1.25766 Alpha virt. eigenvalues -- 1.26003 1.26288 1.27264 1.27599 1.28166 Alpha virt. eigenvalues -- 1.28580 1.29284 1.29532 1.29832 1.30579 Alpha virt. eigenvalues -- 1.31258 1.31354 1.32202 1.32455 1.32669 Alpha virt. eigenvalues -- 1.33033 1.33357 1.33457 1.34136 1.34758 Alpha virt. eigenvalues -- 1.34819 1.35072 1.35427 1.35693 1.36280 Alpha virt. eigenvalues -- 1.36298 1.37074 1.37562 1.37700 1.37799 Alpha virt. eigenvalues -- 1.38058 1.38582 1.38857 1.39403 1.39528 Alpha virt. eigenvalues -- 1.39975 1.40144 1.40655 1.41385 1.41575 Alpha virt. eigenvalues -- 1.42792 1.43663 1.43976 1.44504 1.44972 Alpha virt. eigenvalues -- 1.45264 1.46277 1.46510 1.46754 1.47504 Alpha virt. eigenvalues -- 1.48796 1.49038 1.49649 1.50272 1.50642 Alpha virt. eigenvalues -- 1.50985 1.51632 1.52689 1.52964 1.54005 Alpha virt. eigenvalues -- 1.54457 1.54992 1.55424 1.55746 1.56262 Alpha virt. eigenvalues -- 1.56556 1.56785 1.57486 1.57762 1.58264 Alpha virt. eigenvalues -- 1.58689 1.58908 1.59102 1.59279 1.59793 Alpha virt. eigenvalues -- 1.60705 1.61326 1.61689 1.62073 1.62366 Alpha virt. eigenvalues -- 1.63090 1.64098 1.64715 1.66105 1.66313 Alpha virt. eigenvalues -- 1.66807 1.67297 1.68095 1.68564 1.69195 Alpha virt. eigenvalues -- 1.69748 1.70002 1.71375 1.71551 1.72985 Alpha virt. eigenvalues -- 1.73461 1.74366 1.74984 1.76080 1.77023 Alpha virt. eigenvalues -- 1.78110 1.78732 1.79863 1.80283 1.80353 Alpha virt. eigenvalues -- 1.80807 1.81636 1.82806 1.83344 1.84101 Alpha virt. eigenvalues -- 1.84955 1.85695 1.87467 1.88633 1.89343 Alpha virt. eigenvalues -- 1.89720 1.90856 1.91869 1.93554 1.93818 Alpha virt. eigenvalues -- 1.94472 1.95224 1.97754 1.98856 1.99578 Alpha virt. eigenvalues -- 2.00102 2.00604 2.01767 2.01899 2.02284 Alpha virt. eigenvalues -- 2.03737 2.05673 2.06767 2.08180 2.09377 Alpha virt. eigenvalues -- 2.10502 2.11022 2.12986 2.14240 2.15967 Alpha virt. eigenvalues -- 2.16311 2.17202 2.17706 2.18202 2.20179 Alpha virt. eigenvalues -- 2.21311 2.23118 2.23899 2.25082 2.25171 Alpha virt. eigenvalues -- 2.25722 2.26199 2.27787 2.29162 2.30215 Alpha virt. eigenvalues -- 2.31466 2.32458 2.32672 2.33228 2.34153 Alpha virt. eigenvalues -- 2.35227 2.35458 2.36453 2.37530 2.37650 Alpha virt. eigenvalues -- 2.38484 2.38720 2.39267 2.39807 2.41182 Alpha virt. eigenvalues -- 2.41801 2.45257 2.45404 2.46761 2.48837 Alpha virt. eigenvalues -- 2.50145 2.51143 2.51345 2.51842 2.54226 Alpha virt. eigenvalues -- 2.54744 2.56448 2.58375 2.59303 2.59936 Alpha virt. eigenvalues -- 2.61117 2.63132 2.63738 2.64809 2.64824 Alpha virt. eigenvalues -- 2.65554 2.65929 2.66433 2.67108 2.67900 Alpha virt. eigenvalues -- 2.68692 2.69034 2.70024 2.70970 2.71367 Alpha virt. eigenvalues -- 2.71718 2.73296 2.73505 2.73927 2.74507 Alpha virt. eigenvalues -- 2.74670 2.75230 2.75790 2.76638 2.76784 Alpha virt. eigenvalues -- 2.77546 2.78122 2.78477 2.78853 2.79057 Alpha virt. eigenvalues -- 2.79213 2.80664 2.82494 2.83193 2.83316 Alpha virt. eigenvalues -- 2.84369 2.84610 2.85057 2.85347 2.86400 Alpha virt. eigenvalues -- 2.86559 2.86818 2.86995 2.87222 2.87610 Alpha virt. eigenvalues -- 2.88989 2.89474 2.90076 2.92097 2.92960 Alpha virt. eigenvalues -- 2.93468 2.93843 2.94398 2.94556 2.95437 Alpha virt. eigenvalues -- 2.96187 2.97141 2.97318 2.97791 2.98413 Alpha virt. eigenvalues -- 2.99025 2.99698 3.00014 3.00868 3.02208 Alpha virt. eigenvalues -- 3.03321 3.05189 3.05610 3.06767 3.07782 Alpha virt. eigenvalues -- 3.09602 3.09741 3.11638 3.12779 3.13043 Alpha virt. eigenvalues -- 3.13374 3.13480 3.14541 3.15123 3.15421 Alpha virt. eigenvalues -- 3.16563 3.17366 3.18315 3.18693 3.19270 Alpha virt. eigenvalues -- 3.20129 3.20640 3.21273 3.22233 3.22489 Alpha virt. eigenvalues -- 3.22908 3.23583 3.23911 3.24282 3.25658 Alpha virt. eigenvalues -- 3.26240 3.26671 3.27692 3.28222 3.29032 Alpha virt. eigenvalues -- 3.29351 3.29790 3.30477 3.30991 3.31270 Alpha virt. eigenvalues -- 3.31789 3.32234 3.32665 3.33174 3.33406 Alpha virt. eigenvalues -- 3.33939 3.34328 3.35303 3.35905 3.36387 Alpha virt. eigenvalues -- 3.36853 3.37289 3.37332 3.37787 3.37967 Alpha virt. eigenvalues -- 3.38962 3.39535 3.39711 3.40007 3.40575 Alpha virt. eigenvalues -- 3.40992 3.41364 3.42053 3.42240 3.42974 Alpha virt. eigenvalues -- 3.43398 3.43538 3.44905 3.45597 3.46242 Alpha virt. eigenvalues -- 3.46879 3.47311 3.47468 3.48311 3.49113 Alpha virt. eigenvalues -- 3.49639 3.50500 3.50787 3.51654 3.51896 Alpha virt. eigenvalues -- 3.52083 3.53244 3.53762 3.54389 3.54568 Alpha virt. eigenvalues -- 3.55175 3.55781 3.56402 3.57153 3.57824 Alpha virt. eigenvalues -- 3.58204 3.58388 3.58643 3.59285 3.59489 Alpha virt. eigenvalues -- 3.59672 3.59883 3.60254 3.60732 3.61492 Alpha virt. eigenvalues -- 3.62090 3.62195 3.62666 3.62936 3.63400 Alpha virt. eigenvalues -- 3.64072 3.64867 3.65815 3.65896 3.66850 Alpha virt. eigenvalues -- 3.66972 3.67538 3.68053 3.68311 3.69033 Alpha virt. eigenvalues -- 3.69687 3.70435 3.71117 3.72229 3.73016 Alpha virt. eigenvalues -- 3.73296 3.73824 3.74203 3.74788 3.75351 Alpha virt. eigenvalues -- 3.76110 3.76347 3.77056 3.77162 3.77798 Alpha virt. eigenvalues -- 3.78186 3.78267 3.78639 3.78819 3.79224 Alpha virt. eigenvalues -- 3.79724 3.80437 3.81035 3.82277 3.82689 Alpha virt. eigenvalues -- 3.83636 3.84883 3.85601 3.86363 3.86532 Alpha virt. eigenvalues -- 3.87304 3.87810 3.88038 3.88688 3.89648 Alpha virt. eigenvalues -- 3.90916 3.91439 3.92252 3.92951 3.93108 Alpha virt. eigenvalues -- 3.94126 3.94516 3.94776 3.95284 3.95591 Alpha virt. eigenvalues -- 3.95911 3.96258 3.96834 3.97298 3.97501 Alpha virt. eigenvalues -- 3.97951 3.98843 3.99541 4.00568 4.01110 Alpha virt. eigenvalues -- 4.02366 4.03190 4.03486 4.03951 4.04750 Alpha virt. eigenvalues -- 4.05731 4.08674 4.10011 4.10363 4.11985 Alpha virt. eigenvalues -- 4.14512 4.16594 4.17645 4.21099 4.21332 Alpha virt. eigenvalues -- 4.22126 4.23019 4.23512 4.24047 4.26809 Alpha virt. eigenvalues -- 4.45807 4.46818 4.48892 4.49477 4.50058 Alpha virt. eigenvalues -- 4.51940 4.53057 4.53278 4.54189 4.55057 Alpha virt. eigenvalues -- 4.61267 4.62879 4.64225 4.65680 4.70675 Alpha virt. eigenvalues -- 4.80345 4.82662 4.82796 4.83942 4.84196 Alpha virt. eigenvalues -- 4.84600 4.84865 4.90190 5.17594 5.24889 Alpha virt. eigenvalues -- 5.25444 5.26117 5.26925 5.27594 5.30279 Alpha virt. eigenvalues -- 5.41686 5.44994 5.51193 5.71381 5.81398 Alpha virt. eigenvalues -- 6.16246 6.84657 6.96599 6.99447 7.01649 Alpha virt. eigenvalues -- 7.05197 7.07969 7.09645 7.14933 7.17387 Alpha virt. eigenvalues -- 7.20420 7.28351 7.35828 7.44326 7.50194 Alpha virt. eigenvalues -- 7.55880 7.79973 14.44494 14.57964 14.58102 Alpha virt. eigenvalues -- 23.70765 23.72092 23.73581 23.78802 23.93141 Alpha virt. eigenvalues -- 23.94362 23.98379 23.99220 23.99774 24.00031 Alpha virt. eigenvalues -- 24.00765 24.01168 24.01979 24.02751 24.05935 Alpha virt. eigenvalues -- 24.06718 24.07894 24.09072 24.09789 24.10170 Alpha virt. eigenvalues -- 24.10962 24.11576 24.11761 24.12194 24.12536 Alpha virt. eigenvalues -- 24.13330 24.13509 24.19031 24.22938 50.06507 Alpha virt. eigenvalues -- 50.10794 50.12218 163.96032 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.763863 2 O -0.164472 3 C 0.151544 4 C -0.387880 5 C 0.066032 6 O -0.306371 7 O -0.255602 8 C 0.155579 9 C -0.489360 10 H 0.119797 11 H 0.127631 12 H 0.127068 13 H 0.134414 14 H 0.139806 15 H 0.151521 16 C 0.978204 17 C -0.547106 18 C -0.230673 19 C -0.111830 20 C -0.486393 21 C -0.111398 22 H 0.121060 23 H 0.080205 24 H 0.080361 25 H 0.079484 26 H 0.083566 27 H 0.122153 28 C 1.374901 29 C -0.339471 30 C -0.450898 31 C -0.089497 32 C -0.431926 33 C -0.523369 34 H 0.153785 35 H 0.089020 36 H 0.087793 37 H 0.089360 38 H 0.138899 39 C 0.757405 40 C -0.365315 41 C -0.556153 42 C -0.078708 43 C -0.325566 44 C -0.298865 45 H 0.123375 46 H 0.084131 47 H 0.084809 48 H 0.085175 49 H 0.130267 50 C 0.432203 51 C -0.265653 52 C -0.260551 53 C 0.018213 54 C -0.341544 55 C -0.323848 56 H 0.192394 57 H 0.091165 58 H 0.090258 59 H 0.091101 60 H 0.145903 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.763863 2 O -0.164472 3 C 0.273698 4 C -0.236358 5 C 0.066032 6 O -0.306371 7 O -0.255602 8 C 0.429799 9 C -0.114865 16 C 0.978204 17 C -0.463540 18 C -0.151189 19 C -0.031470 20 C -0.406188 21 C 0.009661 28 C 1.374901 29 C -0.200572 30 C -0.361537 31 C -0.001703 32 C -0.342905 33 C -0.369584 39 C 0.757405 40 C -0.235048 41 C -0.470978 42 C 0.006101 43 C -0.241434 44 C -0.175490 50 C 0.432203 51 C -0.119749 52 C -0.169450 53 C 0.108471 54 C -0.250379 55 C -0.131453 Electronic spatial extent (au): = 13233.7016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6400 Y= 2.3235 Z= -0.2261 Tot= 3.5241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.2327 YY= -187.4074 ZZ= -192.8702 XY= -0.7007 XZ= -2.4056 YZ= -1.4497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0626 YY= 4.7627 ZZ= -0.7001 XY= -0.7007 XZ= -2.4056 YZ= -1.4497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4267 YYY= 46.2536 ZZZ= 26.1970 XYY= 4.0872 XXY= -1.4268 XXZ= -26.7591 XZZ= 2.1762 YZZ= 33.3579 YYZ= 15.6758 XYZ= 0.3855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8402.0284 YYYY= -5826.6997 ZZZZ= -3622.7337 XXXY= -31.3971 XXXZ= 42.0726 YYYX= -143.2016 YYYZ= -29.3677 ZZZX= -118.3135 ZZZY= 44.6100 XXYY= -2290.7758 XXZZ= -1981.7449 YYZZ= -1613.6267 XXYZ= -127.6834 YYXZ= -110.5426 ZZXY= 12.9162 N-N= 3.638130770280D+03 E-N=-1.122345615142D+04 KE= 1.682002052684D+03 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001475721 -0.000495502 0.006751660 2 8 0.001311921 -0.000143003 -0.008670615 3 6 0.000398078 0.000344511 -0.000293892 4 6 0.002184710 -0.001481240 0.001145340 5 6 -0.001371881 -0.004834492 0.001748948 6 8 0.001091713 0.009341170 -0.003919252 7 8 -0.001582056 -0.001278791 0.002848181 8 6 0.002047300 -0.002223899 -0.001185660 9 6 -0.000025353 0.000248736 -0.000223725 10 1 0.001299482 -0.000985709 0.001386355 11 1 -0.001253332 -0.001555880 -0.000595656 12 1 -0.001150997 0.001594895 0.000967712 13 1 -0.001134854 0.001161443 -0.001486642 14 1 0.001305718 0.001717676 0.000514760 15 1 -0.001387107 -0.002106110 0.000623322 16 6 0.000443061 -0.000949530 0.002653281 17 6 -0.002178704 -0.001336000 0.000791327 18 6 -0.002057459 0.000316753 -0.000918301 19 6 -0.000520209 0.001323751 -0.001786893 20 6 0.001697404 0.001226144 -0.000745171 21 6 0.002700981 0.000577693 0.000545394 22 1 0.001966894 -0.000455096 0.000835006 23 1 0.001696110 0.001249674 -0.000801825 24 1 -0.000482788 0.001378736 -0.001765495 25 1 -0.002119991 -0.000006917 -0.000793156 26 1 -0.001371187 -0.001354462 0.000920137 27 1 -0.000253822 -0.002002563 -0.000375902 28 6 0.000313215 -0.002901808 -0.001365371 29 6 0.000479021 0.000519198 -0.003007816 30 6 0.000349872 0.002191200 -0.001224171 31 6 -0.000133328 0.002265500 0.001106501 32 6 -0.000663403 0.000290591 0.002486012 33 6 -0.000960930 -0.001984176 0.002079739 34 1 -0.000436599 -0.002084757 0.000984563 35 1 -0.000438668 0.000053352 0.002170577 36 1 0.000006261 0.001960393 0.001017451 37 1 0.000555102 0.001797940 -0.001146218 38 1 0.000298563 -0.000291369 -0.002179618 39 6 -0.003781557 0.000853781 -0.000641282 40 6 -0.000711545 -0.000878322 -0.002509833 41 6 0.000990688 -0.000705889 -0.002023130 42 6 0.002268265 -0.000068544 0.000269455 43 6 0.001419967 0.000431069 0.001873264 44 6 -0.000599548 0.000518252 0.002613917 45 1 -0.001299291 0.000726658 0.001751430 46 1 0.001091527 0.000413614 0.001945050 47 1 0.002245992 -0.000283021 0.000074050 48 1 0.001072673 -0.000665043 -0.001859417 49 1 -0.001360044 -0.000212204 -0.001766488 50 6 0.001000436 0.002813067 -0.001862470 51 6 0.002679298 -0.000724683 -0.001225511 52 6 0.001581353 -0.001828693 -0.000145310 53 6 -0.000714861 -0.001855778 0.001529838 54 6 -0.001890788 -0.000287296 0.001686710 55 6 -0.002434457 0.002052507 0.000369824 56 1 -0.001419143 0.001921685 -0.000286410 57 1 -0.001785179 0.000027011 0.001267682 58 1 -0.000446920 -0.001756482 0.001268589 59 1 0.001368557 -0.001737722 -0.000071032 60 1 0.001577562 0.000157982 -0.001349814 ------------------------------------------------------------------- Cartesian Forces: Max 0.009341170 RMS 0.001837793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010182355 RMS 0.001635459 Search for a local minimum. Step number 1 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00367 0.00503 0.00526 0.00558 Eigenvalues --- 0.00565 0.00953 0.01069 0.01142 0.01158 Eigenvalues --- 0.01238 0.01305 0.01356 0.01485 0.02035 Eigenvalues --- 0.02038 0.02061 0.02068 0.02075 0.02082 Eigenvalues --- 0.02089 0.02093 0.02098 0.02101 0.02116 Eigenvalues --- 0.02116 0.02126 0.02128 0.02129 0.02130 Eigenvalues --- 0.02137 0.02138 0.02138 0.02142 0.02142 Eigenvalues --- 0.02147 0.02150 0.02150 0.02150 0.02151 Eigenvalues --- 0.02151 0.02151 0.02154 0.02157 0.02158 Eigenvalues --- 0.02159 0.02164 0.02676 0.03652 0.04220 Eigenvalues --- 0.04673 0.05336 0.05635 0.05676 0.05736 Eigenvalues --- 0.05753 0.06141 0.06825 0.08513 0.08958 Eigenvalues --- 0.09386 0.11258 0.12053 0.13605 0.14154 Eigenvalues --- 0.14325 0.15562 0.15997 0.15998 0.15999 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 0.16000 Eigenvalues --- 0.18679 0.19334 0.21890 0.21922 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22850 0.23454 0.23460 Eigenvalues --- 0.23462 0.23478 0.24932 0.24970 0.24982 Eigenvalues --- 0.24983 0.24999 0.25000 0.25000 0.27960 Eigenvalues --- 0.30550 0.30785 0.33643 0.33924 0.34157 Eigenvalues --- 0.34204 0.34234 0.34237 0.34257 0.34905 Eigenvalues --- 0.35014 0.35032 0.35126 0.35138 0.35144 Eigenvalues --- 0.35156 0.35160 0.35161 0.35180 0.35188 Eigenvalues --- 0.35190 0.35200 0.35201 0.35235 0.35250 Eigenvalues --- 0.35329 0.35364 0.35393 0.35432 0.35527 Eigenvalues --- 0.35646 0.36948 0.39371 0.41503 0.41584 Eigenvalues --- 0.41585 0.41735 0.41796 0.41846 0.41904 Eigenvalues --- 0.42022 0.45099 0.45163 0.45529 0.45694 Eigenvalues --- 0.45723 0.45761 0.45900 0.46087 0.46208 Eigenvalues --- 0.46270 0.46324 0.46342 0.46502 0.46508 Eigenvalues --- 0.46538 0.46690 0.50578 0.97229 RFO step: Lambda=-2.38822612D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05894956 RMS(Int)= 0.00044409 Iteration 2 RMS(Cart)= 0.00119630 RMS(Int)= 0.00004547 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16643 -0.00803 0.00000 -0.02119 -0.02119 3.14524 R2 4.05814 0.00063 0.00000 0.00598 0.00596 4.06410 R3 3.48712 -0.00204 0.00000 -0.00884 -0.00884 3.47828 R4 3.59967 -0.00132 0.00000 -0.00675 -0.00675 3.59292 R5 3.51543 -0.00175 0.00000 -0.00789 -0.00789 3.50754 R6 2.75931 -0.00071 0.00000 -0.00189 -0.00187 2.75744 R7 2.87211 -0.00245 0.00000 -0.00713 -0.00711 2.86500 R8 2.86424 -0.00212 0.00000 -0.00682 -0.00682 2.85742 R9 2.07458 -0.00201 0.00000 -0.00589 -0.00589 2.06869 R10 2.79129 -0.00305 0.00000 -0.00866 -0.00866 2.78262 R11 2.05651 -0.00259 0.00000 -0.00736 -0.00736 2.04915 R12 2.29769 -0.01018 0.00000 -0.01045 -0.01045 2.28725 R13 2.59287 -0.00228 0.00000 -0.00449 -0.00449 2.58837 R14 2.72416 0.00077 0.00000 0.00195 0.00195 2.72611 R15 2.86880 -0.00203 0.00000 -0.00658 -0.00658 2.86221 R16 2.06898 -0.00218 0.00000 -0.00633 -0.00633 2.06266 R17 2.06937 -0.00220 0.00000 -0.00637 -0.00637 2.06300 R18 2.06987 -0.00213 0.00000 -0.00619 -0.00619 2.06368 R19 2.06933 -0.00207 0.00000 -0.00602 -0.00602 2.06331 R20 2.07066 -0.00219 0.00000 -0.00636 -0.00636 2.06431 R21 2.64799 -0.00467 0.00000 -0.01024 -0.01024 2.63774 R22 2.63997 -0.00491 0.00000 -0.01059 -0.01059 2.62937 R23 2.63150 -0.00462 0.00000 -0.00981 -0.00981 2.62169 R24 2.05623 -0.00212 0.00000 -0.00602 -0.00602 2.05021 R25 2.64069 -0.00466 0.00000 -0.01007 -0.01007 2.63063 R26 2.05423 -0.00226 0.00000 -0.00639 -0.00639 2.04784 R27 2.63425 -0.00476 0.00000 -0.01015 -0.01015 2.62410 R28 2.05384 -0.00229 0.00000 -0.00647 -0.00647 2.04737 R29 2.64018 -0.00431 0.00000 -0.00929 -0.00929 2.63090 R30 2.05452 -0.00225 0.00000 -0.00637 -0.00637 2.04815 R31 2.04979 -0.00216 0.00000 -0.00605 -0.00605 2.04374 R32 2.64925 -0.00524 0.00000 -0.01155 -0.01154 2.63771 R33 2.64859 -0.00529 0.00000 -0.01163 -0.01162 2.63697 R34 2.63406 -0.00484 0.00000 -0.01034 -0.01034 2.62372 R35 2.05143 -0.00221 0.00000 -0.00620 -0.00620 2.04523 R36 2.63754 -0.00490 0.00000 -0.01050 -0.01051 2.62703 R37 2.05296 -0.00220 0.00000 -0.00621 -0.00621 2.04675 R38 2.63695 -0.00490 0.00000 -0.01047 -0.01047 2.62647 R39 2.05352 -0.00221 0.00000 -0.00623 -0.00623 2.04728 R40 2.63991 -0.00479 0.00000 -0.01031 -0.01031 2.62960 R41 2.05415 -0.00221 0.00000 -0.00625 -0.00625 2.04790 R42 2.05041 -0.00233 0.00000 -0.00653 -0.00653 2.04388 R43 2.65488 -0.00484 0.00000 -0.01074 -0.01074 2.64414 R44 2.65591 -0.00522 0.00000 -0.01164 -0.01164 2.64427 R45 2.64192 -0.00441 0.00000 -0.00953 -0.00953 2.63239 R46 2.04639 -0.00221 0.00000 -0.00616 -0.00616 2.04023 R47 2.63445 -0.00488 0.00000 -0.01038 -0.01038 2.62406 R48 2.05470 -0.00225 0.00000 -0.00636 -0.00636 2.04835 R49 2.63822 -0.00461 0.00000 -0.00991 -0.00991 2.62832 R50 2.05416 -0.00226 0.00000 -0.00640 -0.00640 2.04776 R51 2.63514 -0.00472 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0.00843 1.66632 A6 2.81432 0.00032 0.00000 0.00086 0.00082 2.81513 A7 1.61562 -0.00011 0.00000 -0.00038 -0.00039 1.61524 A8 1.67770 -0.00079 0.00000 -0.00503 -0.00503 1.67267 A9 1.96289 0.00030 0.00000 0.00313 0.00312 1.96601 A10 1.69404 -0.00015 0.00000 -0.00498 -0.00498 1.68907 A11 1.82068 0.00175 0.00000 0.00407 0.00404 1.82472 A12 1.74594 -0.00044 0.00000 0.00028 0.00027 1.74621 A13 1.94391 0.00070 0.00000 0.00452 0.00454 1.94845 A14 1.85186 -0.00017 0.00000 -0.00073 -0.00074 1.85112 A15 2.12404 0.00012 0.00000 0.00201 0.00197 2.12602 A16 1.90147 0.00034 0.00000 0.00050 0.00051 1.90198 A17 1.87809 -0.00056 0.00000 -0.00628 -0.00627 1.87181 A18 1.45229 -0.00130 0.00000 -0.00510 -0.00512 1.44716 A19 2.03053 0.00128 0.00000 0.01128 0.01126 2.04179 A20 1.92475 -0.00000 0.00000 -0.00272 -0.00271 1.92204 A21 2.10313 0.00061 0.00000 0.00259 0.00260 2.10574 A22 1.97347 0.00010 0.00000 -0.00276 -0.00277 1.97070 A23 1.93201 -0.00068 0.00000 -0.00310 -0.00310 1.92891 A24 2.22600 -0.00059 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0.00374 -0.00005 0.00000 -0.00199 -0.00199 0.00175 D154 -3.13769 -0.00007 0.00000 -0.00289 -0.00289 -3.14058 D155 3.14071 0.00006 0.00000 0.00222 0.00222 -3.14025 D156 -0.01304 0.00007 0.00000 0.00297 0.00297 -0.01007 D157 -0.03667 0.00004 0.00000 0.00156 0.00156 -0.03510 D158 3.09277 0.00005 0.00000 0.00231 0.00231 3.09508 D159 0.02577 0.00003 0.00000 0.00122 0.00122 0.02699 D160 -3.12514 0.00001 0.00000 0.00038 0.00038 -3.12477 D161 -3.11599 0.00005 0.00000 0.00212 0.00212 -3.11387 D162 0.01628 0.00003 0.00000 0.00127 0.00127 0.01755 D163 -0.02242 0.00000 0.00000 0.00002 0.00002 -0.02240 D164 3.12740 -0.00001 0.00000 -0.00055 -0.00055 3.12685 D165 3.12856 0.00002 0.00000 0.00087 0.00087 3.12943 D166 -0.00480 0.00001 0.00000 0.00030 0.00030 -0.00450 D167 -0.01048 -0.00001 0.00000 -0.00042 -0.00042 -0.01089 D168 -3.13332 -0.00002 0.00000 -0.00078 -0.00078 -3.13410 D169 3.12289 0.00001 0.00000 0.00016 0.00016 3.12304 D170 0.00005 -0.00000 0.00000 -0.00020 -0.00020 -0.00016 D171 0.04036 -0.00000 0.00000 -0.00036 -0.00036 0.04000 D172 -3.08919 -0.00002 0.00000 -0.00112 -0.00112 -3.09031 D173 -3.11987 0.00000 0.00000 -0.00000 -0.00000 -3.11987 D174 0.03376 -0.00002 0.00000 -0.00076 -0.00076 0.03300 Item Value Threshold Converged? Maximum Force 0.010182 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.320612 0.001800 NO RMS Displacement 0.058628 0.001200 NO Predicted change in Energy=-1.222964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.773174 -0.271632 -0.250542 2 8 0 -0.150030 -1.524735 -0.840138 3 6 0 -1.293862 -0.872855 -1.469336 4 6 0 -1.025982 0.567154 -1.077997 5 6 0 -1.924027 1.271738 -0.147764 6 8 0 -2.691508 0.779823 0.648452 7 8 0 -1.788519 2.628262 -0.280354 8 6 0 -2.573591 3.427834 0.628178 9 6 0 -2.298369 4.884561 0.317904 10 1 0 -1.242730 5.124727 0.461149 11 1 0 -2.569094 5.123471 -0.712522 12 1 0 -2.885766 5.521955 0.982732 13 1 0 -3.628202 3.178489 0.497731 14 1 0 -2.297768 3.170485 1.652619 15 1 0 -0.787352 1.197993 -1.927083 16 6 0 -2.591879 -1.565438 -1.120234 17 6 0 -3.769466 -1.140006 -1.737201 18 6 0 -4.973041 -1.783827 -1.488984 19 6 0 -5.017392 -2.872467 -0.622527 20 6 0 -3.847259 -3.309866 -0.016129 21 6 0 -2.640017 -2.663379 -0.266879 22 1 0 -1.729248 -3.015443 0.198091 23 1 0 -3.869347 -4.160663 0.654956 24 1 0 -5.956554 -3.375764 -0.426377 25 1 0 -5.879212 -1.434837 -1.970021 26 1 0 -3.745972 -0.290020 -2.411018 27 1 0 -1.148223 -0.981338 -2.548871 28 6 0 0.495846 0.364992 1.454069 29 6 0 -0.241305 -0.436950 2.326883 30 6 0 -0.476168 -0.023498 3.631332 31 6 0 0.024042 1.192951 4.081450 32 6 0 0.759257 1.995631 3.217215 33 6 0 0.993209 1.587313 1.907681 34 1 0 1.577500 2.220384 1.253743 35 1 0 1.160071 2.942006 3.560911 36 1 0 -0.158481 1.513746 5.100017 37 1 0 -1.057606 -0.652433 4.294252 38 1 0 -0.641296 -1.383715 1.987772 39 6 0 2.122801 -1.522606 0.227458 40 6 0 2.197164 -2.818779 -0.294286 41 6 0 3.231894 -3.679712 0.064297 42 6 0 4.217380 -3.263997 0.949845 43 6 0 4.160308 -1.977786 1.476016 44 6 0 3.125644 -1.122967 1.117736 45 1 0 3.103898 -0.129560 1.548096 46 1 0 4.920378 -1.639241 2.170433 47 1 0 5.020691 -3.934910 1.230593 48 1 0 3.262236 -4.680001 -0.352148 49 1 0 1.439830 -3.160791 -0.983561 50 6 0 1.857443 0.844324 -1.262545 51 6 0 2.957870 0.329388 -1.952014 52 6 0 3.748753 1.155725 -2.744449 53 6 0 3.471088 2.512975 -2.833946 54 6 0 2.380220 3.037625 -2.147182 55 6 0 1.566168 2.208351 -1.387450 56 1 0 0.695961 2.627486 -0.900411 57 1 0 2.150846 4.094312 -2.216022 58 1 0 4.095076 3.158806 -3.440118 59 1 0 4.588489 0.734020 -3.283592 60 1 0 3.204338 -0.720064 -1.873752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488741 0.1141363 0.0960756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3639.2314036619 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.73D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999849 -0.005576 -0.006939 -0.014925 Ang= -1.99 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75734584 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000974607 0.000139304 0.004845860 2 8 -0.000187119 -0.000182420 -0.004272164 3 6 0.000387346 -0.000047900 -0.000318249 4 6 -0.000432792 -0.000600801 -0.001502747 5 6 0.004498439 0.000796703 0.003669285 6 8 -0.002183413 -0.000096129 -0.001673266 7 8 -0.001446066 0.000096966 -0.000797162 8 6 0.000131726 -0.000323236 -0.000342069 9 6 -0.000263687 0.000219522 0.000127666 10 1 0.000081659 -0.000023710 -0.000002564 11 1 0.000032155 -0.000055749 -0.000048877 12 1 0.000015500 -0.000081220 0.000022790 13 1 -0.000109232 0.000133798 0.000113881 14 1 0.000048204 -0.000055691 -0.000007594 15 1 -0.000163805 -0.000011578 -0.000343003 16 6 -0.000627518 0.000261709 -0.000064531 17 6 0.000124785 0.000290150 -0.000218651 18 6 0.000373963 -0.000034829 0.000040300 19 6 0.000051277 -0.000201602 0.000284521 20 6 -0.000322416 -0.000209983 0.000107064 21 6 0.000044347 0.000000239 -0.000261560 22 1 -0.000137878 -0.000085946 0.000017323 23 1 -0.000074028 -0.000048091 0.000052022 24 1 0.000013349 -0.000064474 0.000079650 25 1 0.000091782 0.000011721 0.000049070 26 1 0.000127635 0.000091994 0.000001590 27 1 0.000051897 0.000056095 -0.000188656 28 6 0.000542916 0.000482614 0.000421503 29 6 0.000243863 0.000228481 0.000243250 30 6 0.000022037 -0.000329530 0.000355111 31 6 -0.000018587 -0.000295062 -0.000329539 32 6 -0.000021337 -0.000013897 -0.000360438 33 6 0.000239217 0.000191848 0.000185162 34 1 0.000091157 -0.000094910 -0.000172953 35 1 0.000045265 -0.000017466 -0.000086019 36 1 -0.000001055 -0.000080596 -0.000047342 37 1 -0.000038316 -0.000107141 0.000057653 38 1 -0.000087027 -0.000062007 0.000205490 39 6 -0.000129329 -0.000228385 -0.000236833 40 6 0.000336814 -0.000084275 -0.000161948 41 6 -0.000155543 0.000191679 0.000334990 42 6 -0.000402059 0.000020866 0.000009562 43 6 -0.000164691 -0.000017224 -0.000364797 44 6 0.000169596 0.000103449 -0.000074741 45 1 -0.000161166 0.000021918 -0.000093216 46 1 -0.000062082 -0.000021967 -0.000097848 47 1 -0.000099387 0.000006304 0.000000722 48 1 -0.000043244 0.000023006 0.000108345 49 1 0.000006058 0.000005900 0.000282071 50 6 0.000310056 -0.000356160 0.000323091 51 6 0.000003165 -0.000140432 0.000422004 52 6 -0.000223308 0.000321314 0.000034301 53 6 0.000044186 0.000309334 -0.000199650 54 6 0.000443222 -0.000122543 -0.000261828 55 6 -0.000295861 -0.000127797 0.000167503 56 1 0.000342224 -0.000053310 0.000136692 57 1 0.000078522 -0.000001201 -0.000073016 58 1 0.000042366 0.000069664 -0.000059813 59 1 -0.000069196 0.000077865 0.000021400 60 1 -0.000139979 0.000124816 -0.000058795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845860 RMS 0.000731844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004021677 RMS 0.000358026 Search for a local minimum. Step number 2 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.22D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6349D-01 Trust test= 8.43D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00369 0.00503 0.00526 0.00556 Eigenvalues --- 0.00566 0.00947 0.01059 0.01142 0.01158 Eigenvalues --- 0.01237 0.01339 0.01483 0.01612 0.02035 Eigenvalues --- 0.02039 0.02067 0.02073 0.02076 0.02086 Eigenvalues --- 0.02089 0.02094 0.02098 0.02101 0.02116 Eigenvalues --- 0.02117 0.02126 0.02128 0.02129 0.02131 Eigenvalues --- 0.02138 0.02138 0.02139 0.02142 0.02142 Eigenvalues --- 0.02147 0.02150 0.02150 0.02150 0.02150 Eigenvalues --- 0.02151 0.02151 0.02155 0.02157 0.02158 Eigenvalues --- 0.02159 0.02164 0.02655 0.03636 0.04226 Eigenvalues --- 0.04646 0.05323 0.05614 0.05673 0.05769 Eigenvalues --- 0.05824 0.06158 0.06831 0.08546 0.08957 Eigenvalues --- 0.09407 0.11279 0.12144 0.13618 0.14195 Eigenvalues --- 0.14274 0.15607 0.15928 0.15997 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 0.16002 Eigenvalues --- 0.18669 0.19397 0.21835 0.21924 0.21996 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22775 0.23428 0.23458 Eigenvalues --- 0.23462 0.23475 0.24817 0.24956 0.24983 Eigenvalues --- 0.24991 0.24999 0.25000 0.25132 0.27942 Eigenvalues --- 0.30294 0.30714 0.31769 0.33649 0.33947 Eigenvalues --- 0.34167 0.34213 0.34236 0.34250 0.34377 Eigenvalues --- 0.34949 0.35025 0.35047 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35228 0.35246 Eigenvalues --- 0.35316 0.35351 0.35384 0.35423 0.35513 Eigenvalues --- 0.35627 0.36351 0.39367 0.41469 0.41553 Eigenvalues --- 0.41574 0.41704 0.41774 0.41814 0.41876 Eigenvalues --- 0.41997 0.45099 0.45168 0.45530 0.45705 Eigenvalues --- 0.45747 0.45831 0.46032 0.46154 0.46242 Eigenvalues --- 0.46311 0.46341 0.46393 0.46504 0.46524 Eigenvalues --- 0.46646 0.48615 0.50546 0.96407 RFO step: Lambda=-7.34558316D-04 EMin= 2.31347764D-03 Quartic linear search produced a step of -0.12087. Iteration 1 RMS(Cart)= 0.05633965 RMS(Int)= 0.00059099 Iteration 2 RMS(Cart)= 0.00168545 RMS(Int)= 0.00023320 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00023320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14524 -0.00402 0.00256 -0.01929 -0.01673 3.12852 R2 4.06410 -0.00054 -0.00072 0.00035 -0.00037 4.06373 R3 3.47828 -0.00015 0.00107 -0.00454 -0.00347 3.47480 R4 3.59292 0.00070 0.00082 0.00015 0.00097 3.59389 R5 3.50754 -0.00008 0.00095 -0.00384 -0.00289 3.50465 R6 2.75744 0.00047 0.00023 -0.00029 -0.00007 2.75737 R7 2.86500 -0.00047 0.00086 -0.00388 -0.00303 2.86197 R8 2.85742 -0.00001 0.00082 -0.00307 -0.00224 2.85518 R9 2.06869 -0.00001 0.00071 -0.00264 -0.00193 2.06676 R10 2.78262 -0.00037 0.00105 -0.00480 -0.00376 2.77887 R11 2.04915 0.00000 0.00089 -0.00327 -0.00238 2.04677 R12 2.28725 -0.00047 0.00126 -0.00509 -0.00382 2.28342 R13 2.58837 -0.00022 0.00054 -0.00239 -0.00185 2.58652 R14 2.72611 0.00016 -0.00024 0.00123 0.00100 2.72711 R15 2.86221 -0.00013 0.00080 -0.00333 -0.00253 2.85968 R16 2.06266 -0.00003 0.00076 -0.00289 -0.00213 2.06053 R17 2.06300 0.00001 0.00077 -0.00282 -0.00205 2.06095 R18 2.06368 -0.00005 0.00075 -0.00290 -0.00215 2.06153 R19 2.06331 -0.00003 0.00073 -0.00277 -0.00204 2.06126 R20 2.06431 0.00006 0.00077 -0.00268 -0.00191 2.06240 R21 2.63774 0.00038 0.00124 -0.00384 -0.00260 2.63514 R22 2.62937 0.00030 0.00128 -0.00417 -0.00288 2.62649 R23 2.62169 0.00043 0.00119 -0.00357 -0.00239 2.61930 R24 2.05021 0.00014 0.00073 -0.00233 -0.00160 2.04861 R25 2.63063 0.00047 0.00122 -0.00358 -0.00237 2.62826 R26 2.04784 0.00010 0.00077 -0.00259 -0.00182 2.04601 R27 2.62410 0.00042 0.00123 -0.00372 -0.00249 2.62161 R28 2.04737 0.00010 0.00078 -0.00263 -0.00185 2.04553 R29 2.63090 0.00040 0.00112 -0.00338 -0.00226 2.62864 R30 2.04815 0.00010 0.00077 -0.00259 -0.00182 2.04633 R31 2.04374 0.00012 0.00073 -0.00240 -0.00167 2.04207 R32 2.63771 0.00039 0.00140 -0.00441 -0.00301 2.63470 R33 2.63697 0.00037 0.00140 -0.00448 -0.00308 2.63389 R34 2.62372 0.00047 0.00125 -0.00373 -0.00248 2.62124 R35 2.04523 0.00022 0.00075 -0.00223 -0.00148 2.04375 R36 2.62703 0.00051 0.00127 -0.00370 -0.00243 2.62460 R37 2.04675 0.00013 0.00075 -0.00245 -0.00170 2.04505 R38 2.62647 0.00036 0.00127 -0.00398 -0.00271 2.62376 R39 2.04728 0.00009 0.00075 -0.00255 -0.00179 2.04549 R40 2.62960 0.00047 0.00125 -0.00371 -0.00246 2.62713 R41 2.04790 0.00009 0.00076 -0.00255 -0.00180 2.04610 R42 2.04388 0.00003 0.00079 -0.00283 -0.00204 2.04184 R43 2.64414 0.00026 0.00130 -0.00429 -0.00300 2.64114 R44 2.64427 0.00047 0.00141 -0.00427 -0.00286 2.64141 R45 2.63239 0.00044 0.00115 -0.00342 -0.00227 2.63012 R46 2.04023 0.00024 0.00074 -0.00215 -0.00140 2.03883 R47 2.62406 0.00040 0.00125 -0.00388 -0.00262 2.62144 R48 2.04835 0.00012 0.00077 -0.00254 -0.00178 2.04657 R49 2.62832 0.00043 0.00120 -0.00359 -0.00239 2.62593 R50 2.04776 0.00010 0.00077 -0.00261 -0.00183 2.04593 R51 2.62503 0.00050 0.00122 -0.00355 -0.00233 2.62270 R52 2.04801 0.00012 0.00077 -0.00257 -0.00179 2.04622 R53 2.04627 -0.00001 0.00078 -0.00289 -0.00211 2.04416 R54 2.63985 0.00037 0.00137 -0.00437 -0.00299 2.63686 R55 2.64630 0.00022 0.00147 -0.00502 -0.00355 2.64275 R56 2.62956 0.00050 0.00120 -0.00344 -0.00225 2.62731 R57 2.04250 0.00008 0.00070 -0.00238 -0.00168 2.04082 R58 2.62341 0.00049 0.00130 -0.00384 -0.00255 2.62086 R59 2.04725 0.00010 0.00075 -0.00252 -0.00177 2.04548 R60 2.62998 0.00045 0.00122 -0.00362 -0.00240 2.62757 R61 2.04746 0.00010 0.00075 -0.00254 -0.00179 2.04567 R62 2.62364 0.00039 0.00126 -0.00392 -0.00267 2.62097 R63 2.04749 0.00011 0.00075 -0.00249 -0.00174 2.04574 R64 2.04417 0.00026 0.00081 -0.00235 -0.00154 2.04263 A1 1.25909 0.00066 0.00006 0.00195 0.00200 1.26109 A2 2.10006 -0.00042 -0.00012 -0.00274 -0.00287 2.09719 A3 1.55822 -0.00003 -0.00022 0.00226 0.00205 1.56027 A4 2.19388 -0.00018 0.00028 -0.00325 -0.00297 2.19091 A5 1.66632 -0.00098 -0.00102 -0.00531 -0.00632 1.66000 A6 2.81513 0.00063 -0.00010 0.00416 0.00407 2.81920 A7 1.61524 -0.00055 0.00005 -0.00489 -0.00483 1.61040 A8 1.67267 0.00052 0.00061 0.00276 0.00337 1.67603 A9 1.96601 0.00045 -0.00038 0.00442 0.00402 1.97002 A10 1.68907 0.00018 0.00060 0.00156 0.00216 1.69123 A11 1.82472 0.00024 -0.00049 0.00145 0.00096 1.82568 A12 1.74621 -0.00016 -0.00003 0.00027 0.00022 1.74644 A13 1.94845 -0.00003 -0.00055 0.00137 0.00083 1.94928 A14 1.85112 0.00007 0.00009 -0.00046 -0.00037 1.85075 A15 2.12602 0.00014 -0.00024 0.00148 0.00124 2.12726 A16 1.90198 -0.00005 -0.00006 -0.00060 -0.00065 1.90133 A17 1.87181 0.00002 0.00076 -0.00210 -0.00134 1.87047 A18 1.44716 -0.00075 0.00062 -0.00476 -0.00414 1.44302 A19 2.04179 0.00004 -0.00136 0.00146 0.00009 2.04188 A20 1.92204 0.00019 0.00033 -0.00190 -0.00156 1.92048 A21 2.10574 0.00038 -0.00031 0.00240 0.00209 2.10782 A22 1.97070 0.00017 0.00033 0.00123 0.00156 1.97226 A23 1.92891 -0.00013 0.00037 0.00027 0.00064 1.92955 A24 2.22412 -0.00033 0.00023 -0.00242 -0.00469 2.21943 A25 1.93093 -0.00022 -0.00065 0.00121 -0.00195 1.92898 A26 2.12812 0.00054 0.00022 0.00066 -0.00165 2.12647 A27 2.01986 -0.00025 -0.00057 0.00125 0.00067 2.02053 A28 1.88092 0.00004 -0.00039 0.00157 0.00118 1.88209 A29 1.90068 -0.00019 0.00020 -0.00258 -0.00238 1.89830 A30 1.89952 0.00007 0.00032 -0.00033 -0.00001 1.89951 A31 1.95066 0.00012 0.00008 0.00023 0.00031 1.95097 A32 1.95309 -0.00004 0.00006 -0.00001 0.00005 1.95314 A33 1.87802 -0.00001 -0.00025 0.00099 0.00074 1.87876 A34 1.93938 0.00011 -0.00022 0.00156 0.00134 1.94072 A35 1.93769 0.00008 -0.00011 0.00090 0.00079 1.93848 A36 1.91644 -0.00013 0.00034 -0.00217 -0.00183 1.91461 A37 1.89162 -0.00005 -0.00018 0.00082 0.00063 1.89226 A38 1.88771 -0.00000 0.00009 -0.00048 -0.00039 1.88732 A39 1.88953 -0.00001 0.00009 -0.00068 -0.00059 1.88893 A40 2.07437 -0.00032 0.00011 -0.00144 -0.00133 2.07304 A41 2.13261 0.00032 -0.00022 0.00203 0.00181 2.13442 A42 2.07419 -0.00001 0.00008 -0.00032 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-0.00001 0.00011 -0.00048 -0.00036 -3.13878 D150 -0.00215 0.00003 -0.00020 0.00194 0.00174 -0.00041 D151 3.10703 -0.00007 0.00031 -0.00505 -0.00474 3.10228 D152 -0.03530 -0.00010 0.00042 -0.00734 -0.00692 -0.04222 D153 0.00175 0.00005 0.00024 0.00269 0.00293 0.00468 D154 -3.14058 0.00001 0.00035 0.00041 0.00075 -3.13983 D155 -3.14025 0.00005 -0.00027 0.00505 0.00478 -3.13547 D156 -0.01007 -0.00006 -0.00036 0.00071 0.00035 -0.00973 D157 -0.03510 -0.00005 -0.00019 -0.00271 -0.00290 -0.03800 D158 3.09508 -0.00017 -0.00028 -0.00705 -0.00733 3.08775 D159 0.02699 -0.00002 -0.00015 -0.00090 -0.00105 0.02594 D160 -3.12477 -0.00002 -0.00005 -0.00098 -0.00102 -3.12579 D161 -3.11387 0.00002 -0.00026 0.00136 0.00111 -3.11277 D162 0.01755 0.00002 -0.00015 0.00129 0.00113 0.01868 D163 -0.02240 -0.00001 -0.00000 -0.00094 -0.00094 -0.02334 D164 3.12685 0.00002 0.00007 0.00039 0.00046 3.12731 D165 3.12943 -0.00002 -0.00011 -0.00086 -0.00096 3.12847 D166 -0.00450 0.00001 -0.00004 0.00047 0.00043 -0.00407 D167 -0.01089 0.00002 0.00005 0.00095 0.00100 -0.00989 D168 -3.13410 0.00005 0.00009 0.00215 0.00225 -3.13185 D169 3.12304 -0.00001 -0.00002 -0.00037 -0.00039 3.12266 D170 -0.00016 0.00002 0.00002 0.00083 0.00085 0.00070 D171 0.04000 0.00001 0.00004 0.00092 0.00096 0.04096 D172 -3.09031 0.00013 0.00014 0.00519 0.00532 -3.08499 D173 -3.11987 -0.00001 0.00000 -0.00028 -0.00028 -3.12015 D174 0.03300 0.00010 0.00009 0.00400 0.00409 0.03709 Item Value Threshold Converged? Maximum Force 0.004022 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.332889 0.001800 NO RMS Displacement 0.056368 0.001200 NO Predicted change in Energy=-4.001188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.758944 -0.293233 -0.243406 2 8 0 -0.181258 -1.537693 -0.798517 3 6 0 -1.306478 -0.883017 -1.457581 4 6 0 -1.019001 0.560418 -1.100465 5 6 0 -1.907353 1.302224 -0.193294 6 8 0 -2.628947 0.841979 0.659672 7 8 0 -1.696925 2.649538 -0.311133 8 6 0 -2.412211 3.480644 0.627075 9 6 0 -2.062532 4.922547 0.329321 10 1 0 -0.993157 5.101893 0.449162 11 1 0 -2.345218 5.192302 -0.689064 12 1 0 -2.596495 5.580223 1.017392 13 1 0 -3.480766 3.292694 0.518428 14 1 0 -2.127390 3.193696 1.639972 15 1 0 -0.762225 1.166207 -1.960814 16 6 0 -2.619345 -1.544939 -1.109662 17 6 0 -3.776805 -1.125781 -1.764725 18 6 0 -4.994230 -1.739978 -1.516042 19 6 0 -5.072926 -2.792605 -0.610421 20 6 0 -3.922962 -3.223725 0.034801 21 6 0 -2.701951 -2.606466 -0.216300 22 1 0 -1.807970 -2.953350 0.281902 23 1 0 -3.971931 -4.046390 0.737253 24 1 0 -6.022891 -3.272734 -0.413616 25 1 0 -5.884490 -1.396135 -2.027372 26 1 0 -3.727470 -0.303438 -2.469382 27 1 0 -1.149837 -1.021029 -2.531152 28 6 0 0.478637 0.397801 1.437380 29 6 0 -0.277169 -0.367055 2.324855 30 6 0 -0.517804 0.085901 3.613644 31 6 0 -0.003816 1.305824 4.033873 32 6 0 0.748552 2.072658 3.154295 33 6 0 0.986606 1.625068 1.859806 34 1 0 1.583134 2.232973 1.194914 35 1 0 1.158235 3.022563 3.473959 36 1 0 -0.190276 1.657679 5.040390 37 1 0 -1.113625 -0.515240 4.288008 38 1 0 -0.686567 -1.317449 2.010526 39 6 0 2.084517 -1.553622 0.277306 40 6 0 2.120599 -2.872175 -0.184746 41 6 0 3.139649 -3.740143 0.196407 42 6 0 4.148369 -3.309144 1.045562 43 6 0 4.130055 -2.000253 1.511829 44 6 0 3.110387 -1.139013 1.131388 45 1 0 3.121536 -0.127654 1.514992 46 1 0 4.908815 -1.648809 2.177037 47 1 0 4.939510 -3.985176 1.344268 48 1 0 3.139215 -4.757956 -0.173653 49 1 0 1.345529 -3.227999 -0.845567 50 6 0 1.862024 0.772285 -1.286171 51 6 0 2.955263 0.220303 -1.954893 52 6 0 3.756538 1.007321 -2.774365 53 6 0 3.495696 2.362387 -2.913128 54 6 0 2.410463 2.923415 -2.249146 55 6 0 1.586717 2.132011 -1.462523 56 1 0 0.718509 2.577952 -0.998060 57 1 0 2.192595 3.978247 -2.357777 58 1 0 4.127373 2.978005 -3.540705 59 1 0 4.591171 0.556742 -3.295903 60 1 0 3.190638 -0.827264 -1.838698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488577 0.1148022 0.0968483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3647.3633001861 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.68D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999883 0.010731 0.001022 0.010856 Ang= 1.75 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75702374 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001934111 -0.000859408 0.001332576 2 8 0.000102158 -0.000061391 -0.001455030 3 6 0.000871835 0.000549720 0.000392595 4 6 0.003666096 0.000915193 0.001846862 5 6 -0.009031172 -0.000931314 -0.008146492 6 8 0.003071057 -0.002521002 0.004966457 7 8 0.003466557 0.001490095 0.001111341 8 6 -0.000282229 0.000408938 0.000261236 9 6 -0.000040204 0.000086267 0.000342030 10 1 -0.000406434 0.000276758 -0.000471829 11 1 0.000474313 0.000481311 0.000121972 12 1 0.000366461 -0.000583170 -0.000349278 13 1 0.000460469 -0.000384426 0.000445957 14 1 -0.000509319 -0.000368613 -0.000083612 15 1 0.000232220 0.001068666 0.000098275 16 6 -0.000663770 0.000325560 -0.001043901 17 6 0.000768918 0.000572360 -0.000565673 18 6 0.000870585 -0.000226946 0.000402094 19 6 0.000251636 -0.000491062 0.000721605 20 6 -0.000729244 -0.000476524 0.000232125 21 6 -0.000699202 -0.000260260 -0.000303288 22 1 -0.000702676 0.000054839 -0.000239884 23 1 -0.000562166 -0.000441842 0.000267212 24 1 0.000170511 -0.000455184 0.000612024 25 1 0.000719744 0.000040343 0.000297902 26 1 0.000495791 0.000559178 -0.000261621 27 1 -0.000087436 0.000664267 0.000147949 28 6 -0.000182786 0.001486257 0.000670866 29 6 -0.000460466 -0.000069256 0.000937180 30 6 -0.000315019 -0.000816859 0.000524597 31 6 0.000080665 -0.000895283 -0.000394090 32 6 0.000256112 -0.000046429 -0.000982348 33 6 0.000160805 0.000785457 -0.000431476 34 1 0.000279861 0.000766896 -0.000382953 35 1 0.000145362 -0.000008596 -0.000765244 36 1 -0.000040700 -0.000680031 -0.000365463 37 1 -0.000164650 -0.000618905 0.000404279 38 1 -0.000121975 0.000037323 0.000711574 39 6 0.001287732 0.000153750 -0.000301718 40 6 0.000517041 0.000075408 0.000841098 41 6 -0.000535767 0.000206737 0.000775010 42 6 -0.000909847 0.000118190 0.000002761 43 6 -0.000427457 -0.000274521 -0.000868555 44 6 0.000389349 -0.000279373 -0.000707753 45 1 0.000582582 -0.000335281 -0.000785421 46 1 -0.000360703 -0.000132151 -0.000682812 47 1 -0.000766902 0.000117573 -0.000044662 48 1 -0.000351786 0.000220197 0.000654382 49 1 0.000334332 0.000146032 0.000630919 50 6 0.000132562 -0.000886828 0.001344530 51 6 -0.000978189 0.000117349 0.000559619 52 6 -0.000633955 0.000754283 0.000041701 53 6 0.000260532 0.000788049 -0.000548549 54 6 0.000730081 0.000070937 -0.000669231 55 6 0.000720653 -0.000798148 -0.000348483 56 1 0.000326605 -0.000655281 -0.000132712 57 1 0.000600255 -0.000023113 -0.000444831 58 1 0.000151539 0.000624252 -0.000431719 59 1 -0.000469459 0.000596257 0.000064621 60 1 -0.000576796 0.000022753 0.000445277 ------------------------------------------------------------------- Cartesian Forces: Max 0.009031172 RMS 0.001240828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003853453 RMS 0.000684379 Search for a local minimum. Step number 3 out of a maximum of 359 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= 3.22D-04 DEPred=-4.00D-04 R=-8.05D-01 Trust test=-8.05D-01 RLast= 2.14D-01 DXMaxT set to 2.32D-01 ITU= -1 1 0 Eigenvalues --- 0.00230 0.00368 0.00498 0.00526 0.00549 Eigenvalues --- 0.00565 0.00929 0.01040 0.01142 0.01158 Eigenvalues --- 0.01237 0.01364 0.01478 0.02033 0.02038 Eigenvalues --- 0.02045 0.02068 0.02074 0.02080 0.02088 Eigenvalues --- 0.02092 0.02098 0.02100 0.02115 0.02116 Eigenvalues --- 0.02125 0.02127 0.02129 0.02130 0.02138 Eigenvalues --- 0.02138 0.02138 0.02142 0.02142 0.02147 Eigenvalues --- 0.02150 0.02150 0.02150 0.02150 0.02151 Eigenvalues --- 0.02151 0.02155 0.02157 0.02158 0.02159 Eigenvalues --- 0.02164 0.02641 0.03518 0.04215 0.04522 Eigenvalues --- 0.04765 0.05326 0.05592 0.05665 0.05779 Eigenvalues --- 0.05897 0.06162 0.06799 0.08518 0.08966 Eigenvalues --- 0.09304 0.11287 0.12359 0.13629 0.13900 Eigenvalues --- 0.14334 0.15723 0.15822 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 0.16002 0.16008 Eigenvalues --- 0.18494 0.19398 0.21474 0.21921 0.21995 Eigenvalues --- 0.21997 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22004 0.22378 0.23363 0.23459 Eigenvalues --- 0.23464 0.23473 0.24225 0.24889 0.24975 Eigenvalues --- 0.24983 0.24999 0.25025 0.25245 0.26783 Eigenvalues --- 0.28200 0.30619 0.30901 0.33620 0.33942 Eigenvalues --- 0.34167 0.34212 0.34236 0.34250 0.34348 Eigenvalues --- 0.34939 0.35024 0.35045 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35228 0.35248 Eigenvalues --- 0.35316 0.35351 0.35385 0.35423 0.35513 Eigenvalues --- 0.35627 0.36476 0.39365 0.41486 0.41545 Eigenvalues --- 0.41569 0.41696 0.41768 0.41805 0.41870 Eigenvalues --- 0.41991 0.45099 0.45169 0.45530 0.45706 Eigenvalues --- 0.45749 0.45835 0.46041 0.46164 0.46248 Eigenvalues --- 0.46311 0.46342 0.46400 0.46505 0.46524 Eigenvalues --- 0.46647 0.50520 0.52197 0.96646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02534291D-03. DidBck=T Rises=T En-DIIS coefs: 0.42690 0.57310 Iteration 1 RMS(Cart)= 0.03657238 RMS(Int)= 0.00025892 Iteration 2 RMS(Cart)= 0.00078119 RMS(Int)= 0.00002917 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12852 -0.00080 0.00959 -0.00758 0.00200 3.13052 R2 4.06373 0.00161 0.00021 0.00279 0.00300 4.06673 R3 3.47480 0.00008 0.00199 -0.00058 0.00141 3.47621 R4 3.59389 0.00024 -0.00056 0.00208 0.00152 3.59541 R5 3.50465 0.00060 0.00166 0.00034 0.00199 3.50664 R6 2.75737 0.00066 0.00004 0.00096 0.00100 2.75837 R7 2.86197 -0.00005 0.00173 -0.00052 0.00122 2.86319 R8 2.85518 0.00059 0.00128 0.00031 0.00159 2.85677 R9 2.06676 0.00065 0.00111 0.00035 0.00145 2.06821 R10 2.77887 0.00091 0.00215 -0.00011 0.00204 2.78090 R11 2.04677 0.00096 0.00137 0.00056 0.00193 2.04869 R12 2.28342 0.00385 0.00219 0.00055 0.00274 2.28616 R13 2.58652 0.00118 0.00106 0.00030 0.00136 2.58788 R14 2.72711 -0.00001 -0.00057 0.00029 -0.00028 2.72683 R15 2.85968 0.00057 0.00145 0.00008 0.00153 2.86122 R16 2.06053 0.00074 0.00122 0.00037 0.00159 2.06212 R17 2.06095 0.00062 0.00117 0.00033 0.00150 2.06245 R18 2.06153 0.00068 0.00123 0.00029 0.00152 2.06304 R19 2.06126 0.00068 0.00117 0.00032 0.00150 2.06276 R20 2.06240 0.00077 0.00109 0.00054 0.00164 2.06403 R21 2.63514 0.00171 0.00149 0.00121 0.00270 2.63784 R22 2.62649 0.00167 0.00165 0.00104 0.00269 2.62918 R23 2.61930 0.00180 0.00137 0.00130 0.00266 2.62197 R24 2.04861 0.00078 0.00092 0.00067 0.00159 2.05020 R25 2.62826 0.00166 0.00136 0.00128 0.00264 2.63090 R26 2.04601 0.00078 0.00104 0.00059 0.00163 2.04765 R27 2.62161 0.00177 0.00143 0.00127 0.00270 2.62431 R28 2.04553 0.00078 0.00106 0.00059 0.00165 2.04717 R29 2.62864 0.00154 0.00129 0.00113 0.00242 2.63106 R30 2.04633 0.00076 0.00104 0.00057 0.00162 2.04795 R31 2.04207 0.00074 0.00096 0.00059 0.00155 2.04362 R32 2.63470 0.00185 0.00173 0.00126 0.00299 2.63769 R33 2.63389 0.00164 0.00176 0.00109 0.00286 2.63675 R34 2.62124 0.00171 0.00142 0.00127 0.00269 2.62394 R35 2.04375 0.00072 0.00085 0.00072 0.00157 2.04532 R36 2.62460 0.00179 0.00139 0.00139 0.00278 2.62739 R37 2.04505 0.00076 0.00098 0.00061 0.00159 2.04663 R38 2.62376 0.00183 0.00155 0.00123 0.00279 2.62655 R39 2.04549 0.00077 0.00103 0.00057 0.00160 2.04709 R40 2.62713 0.00174 0.00141 0.00130 0.00271 2.62985 R41 2.04610 0.00078 0.00103 0.00058 0.00161 2.04771 R42 2.04184 0.00089 0.00117 0.00057 0.00174 2.04358 R43 2.64114 0.00164 0.00172 0.00101 0.00273 2.64387 R44 2.64141 0.00170 0.00164 0.00128 0.00292 2.64433 R45 2.63012 0.00174 0.00130 0.00130 0.00260 2.63273 R46 2.03883 0.00073 0.00080 0.00076 0.00156 2.04039 R47 2.62144 0.00180 0.00150 0.00125 0.00275 2.62419 R48 2.04657 0.00077 0.00102 0.00061 0.00163 2.04820 R49 2.62593 0.00180 0.00137 0.00133 0.00270 2.62862 R50 2.04593 0.00078 0.00105 0.00058 0.00163 2.04756 R51 2.62270 0.00162 0.00133 0.00127 0.00260 2.62530 R52 2.04622 0.00078 0.00103 0.00062 0.00164 2.04786 R53 2.04416 0.00103 0.00121 0.00063 0.00184 2.04599 R54 2.63686 0.00192 0.00171 0.00130 0.00301 2.63987 R55 2.64275 0.00197 0.00204 0.00113 0.00317 2.64591 R56 2.62731 0.00169 0.00129 0.00134 0.00263 2.62994 R57 2.04082 0.00073 0.00096 0.00052 0.00149 2.04230 R58 2.62086 0.00180 0.00146 0.00134 0.00280 2.62367 R59 2.04548 0.00076 0.00101 0.00058 0.00159 2.04708 R60 2.62757 0.00175 0.00138 0.00131 0.00269 2.63026 R61 2.04567 0.00077 0.00102 0.00058 0.00161 2.04728 R62 2.62097 0.00181 0.00153 0.00123 0.00275 2.62373 R63 2.04574 0.00075 0.00100 0.00057 0.00157 2.04732 R64 2.04263 0.00071 0.00088 0.00075 0.00164 2.04427 A1 1.26109 -0.00023 -0.00114 0.00061 -0.00053 1.26056 A2 2.09719 0.00007 0.00165 -0.00146 0.00019 2.09737 A3 1.56027 0.00061 -0.00117 0.00240 0.00122 1.56149 A4 2.19091 -0.00015 0.00170 -0.00208 -0.00038 2.19053 A5 1.66000 0.00038 0.00362 -0.00426 -0.00065 1.65935 A6 2.81920 0.00038 -0.00233 0.00307 0.00074 2.81994 A7 1.61040 -0.00010 0.00277 -0.00325 -0.00049 1.60992 A8 1.67603 -0.00058 -0.00193 0.00194 0.00001 1.67604 A9 1.97002 0.00009 -0.00230 0.00207 -0.00021 1.96981 A10 1.69123 -0.00013 -0.00124 0.00162 0.00039 1.69161 A11 1.82568 0.00056 -0.00055 0.00108 0.00054 1.82622 A12 1.74644 -0.00017 -0.00013 0.00004 -0.00008 1.74635 A13 1.94928 0.00031 -0.00048 -0.00075 -0.00124 1.94804 A14 1.85075 -0.00012 0.00021 -0.00003 0.00019 1.85094 A15 2.12726 -0.00051 -0.00071 -0.00103 -0.00174 2.12551 A16 1.90133 0.00018 0.00037 0.00037 0.00074 1.90207 A17 1.87047 0.00031 0.00077 0.00139 0.00216 1.87263 A18 1.44302 -0.00016 0.00237 -0.00222 0.00015 1.44318 A19 2.04188 0.00020 -0.00005 -0.00098 -0.00104 2.04084 A20 1.92048 -0.00003 0.00089 -0.00010 0.00078 1.92127 A21 2.10782 -0.00032 -0.00120 -0.00125 -0.00245 2.10537 A22 1.97226 -0.00008 -0.00089 0.00079 -0.00009 1.97216 A23 1.92955 0.00029 -0.00036 0.00253 0.00217 1.93172 A24 2.21943 0.00014 0.00269 -0.00034 0.00266 2.22208 A25 1.92898 0.00011 0.00112 0.00014 0.00157 1.93055 A26 2.12647 0.00033 0.00095 0.00180 0.00306 2.12953 A27 2.02053 -0.00034 -0.00038 -0.00077 -0.00115 2.01937 A28 1.88209 -0.00017 -0.00067 -0.00005 -0.00072 1.88137 A29 1.89830 0.00018 0.00136 -0.00075 0.00061 1.89891 A30 1.89951 -0.00008 0.00001 0.00008 0.00008 1.89960 A31 1.95097 -0.00007 -0.00018 0.00021 0.00003 1.95100 A32 1.95314 0.00017 -0.00003 0.00038 0.00035 1.95349 A33 1.87876 -0.00003 -0.00042 0.00010 -0.00032 1.87844 A34 1.94072 -0.00006 -0.00077 0.00036 -0.00040 1.94032 A35 1.93848 0.00010 -0.00045 0.00056 0.00011 1.93859 A36 1.91461 0.00005 0.00105 -0.00056 0.00048 1.91510 A37 1.89226 -0.00003 -0.00036 0.00005 -0.00031 1.89195 A38 1.88732 -0.00002 0.00022 -0.00020 0.00002 1.88735 A39 1.88893 -0.00004 0.00034 -0.00024 0.00010 1.88903 A40 2.07304 -0.00031 0.00076 -0.00101 -0.00024 2.07280 A41 2.13442 0.00028 -0.00104 0.00119 0.00016 2.13458 A42 2.07395 0.00003 0.00014 0.00000 0.00014 2.07409 A43 2.10781 -0.00004 -0.00013 -0.00001 -0.00015 2.10766 A44 2.08931 -0.00003 -0.00037 0.00015 -0.00022 2.08909 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0.00011 0.00397 -0.00167 0.00230 -0.03992 D153 0.00468 -0.00008 -0.00168 0.00052 -0.00116 0.00352 D154 -3.13983 -0.00003 -0.00043 0.00002 -0.00041 -3.14024 D155 -3.13547 -0.00007 -0.00274 0.00091 -0.00183 -3.13730 D156 -0.00973 0.00004 -0.00020 -0.00051 -0.00071 -0.01044 D157 -0.03800 0.00005 0.00166 -0.00076 0.00090 -0.03710 D158 3.08775 0.00016 0.00420 -0.00219 0.00202 3.08976 D159 0.02594 0.00004 0.00060 -0.00009 0.00051 0.02645 D160 -3.12579 0.00004 0.00059 0.00001 0.00059 -3.12520 D161 -3.11277 -0.00000 -0.00063 0.00041 -0.00022 -3.11299 D162 0.01868 -0.00000 -0.00065 0.00051 -0.00014 0.01854 D163 -0.02334 0.00002 0.00054 -0.00013 0.00041 -0.02293 D164 3.12731 -0.00002 -0.00026 0.00011 -0.00015 3.12716 D165 3.12847 0.00002 0.00055 -0.00023 0.00033 3.12879 D166 -0.00407 -0.00002 -0.00025 0.00002 -0.00023 -0.00430 D167 -0.00989 -0.00005 -0.00058 -0.00009 -0.00067 -0.01056 D168 -3.13185 -0.00006 -0.00129 0.00043 -0.00086 -3.13271 D169 3.12266 -0.00001 0.00022 -0.00034 -0.00011 3.12254 D170 0.00070 -0.00002 -0.00049 0.00019 -0.00030 0.00039 D171 0.04096 0.00001 -0.00055 0.00056 0.00001 0.04097 D172 -3.08499 -0.00010 -0.00305 0.00196 -0.00109 -3.08608 D173 -3.12015 0.00003 0.00016 0.00004 0.00020 -3.11995 D174 0.03709 -0.00008 -0.00234 0.00144 -0.00090 0.03618 Item Value Threshold Converged? Maximum Force 0.003853 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.231001 0.001800 NO RMS Displacement 0.036570 0.001200 NO Predicted change in Energy=-5.217235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.775542 -0.276064 -0.244308 2 8 0 -0.143525 -1.527684 -0.821436 3 6 0 -1.282903 -0.881948 -1.466009 4 6 0 -1.021160 0.560414 -1.082973 5 6 0 -1.922631 1.266004 -0.158272 6 8 0 -2.666304 0.773973 0.659307 7 8 0 -1.781123 2.621953 -0.287746 8 6 0 -2.553477 3.422357 0.631493 9 6 0 -2.276321 4.878504 0.322801 10 1 0 -1.218889 5.115336 0.455429 11 1 0 -2.558087 5.122753 -0.703095 12 1 0 -2.854360 5.514722 0.996659 13 1 0 -3.609705 3.176574 0.510061 14 1 0 -2.268474 3.160688 1.652011 15 1 0 -0.778177 1.187119 -1.933574 16 6 0 -2.582530 -1.573679 -1.122740 17 6 0 -3.752298 -1.161744 -1.763405 18 6 0 -4.958668 -1.801897 -1.518471 19 6 0 -5.013456 -2.873807 -0.631757 20 6 0 -3.851071 -3.297322 -0.000843 21 6 0 -2.641384 -2.653701 -0.247634 22 1 0 -1.737504 -2.994836 0.238301 23 1 0 -3.881293 -4.134536 0.686635 24 1 0 -5.954452 -3.374578 -0.438540 25 1 0 -5.858509 -1.463888 -2.018626 26 1 0 -3.721022 -0.325470 -2.453851 27 1 0 -1.127099 -0.998121 -2.543065 28 6 0 0.485061 0.379804 1.449606 29 6 0 -0.255469 -0.415415 2.325684 30 6 0 -0.504035 0.011849 3.623246 31 6 0 -0.013581 1.236044 4.063570 32 6 0 0.723336 2.033030 3.195459 33 6 0 0.969236 1.611275 1.892248 34 1 0 1.552565 2.242492 1.235928 35 1 0 1.114681 2.986257 3.530714 36 1 0 -0.206030 1.567635 5.076729 37 1 0 -1.087578 -0.612546 4.288503 38 1 0 -0.647156 -1.368745 1.995240 39 6 0 2.126511 -1.520405 0.252103 40 6 0 2.188041 -2.830496 -0.235018 41 6 0 3.224288 -3.686578 0.131401 42 6 0 4.224847 -3.251804 0.990609 43 6 0 4.181075 -1.951253 1.482091 44 6 0 3.144500 -1.101781 1.116129 45 1 0 3.135102 -0.097034 1.519392 46 1 0 4.952924 -1.597317 2.155397 47 1 0 5.029284 -3.918544 1.277592 48 1 0 3.243614 -4.697907 -0.257948 49 1 0 1.419397 -3.188818 -0.903301 50 6 0 1.856214 0.829930 -1.270129 51 6 0 2.953254 0.308960 -1.960481 52 6 0 3.738878 1.127797 -2.766174 53 6 0 3.459024 2.483795 -2.868945 54 6 0 2.370648 3.014287 -2.182409 55 6 0 1.561983 2.191689 -1.409691 56 1 0 0.691469 2.614641 -0.926406 57 1 0 2.138553 4.069509 -2.262295 58 1 0 4.078590 3.123809 -3.485561 59 1 0 4.576088 0.701190 -3.305203 60 1 0 3.203082 -0.738815 -1.872424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488541 0.1142724 0.0963675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3641.7704006546 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.76D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999916 -0.006800 -0.000004 -0.011035 Ang= -1.49 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75755849 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001316615 -0.000331757 0.001861928 2 8 -0.000402360 0.000062249 -0.001735555 3 6 0.000632620 0.000000348 0.000068835 4 6 0.001185803 -0.000038970 -0.000387591 5 6 0.000028651 0.000653261 -0.000001877 6 8 -0.000146412 -0.000702949 0.000308997 7 8 0.000038569 0.000221357 -0.000056385 8 6 -0.000053136 0.000061190 0.000003432 9 6 -0.000060087 0.000005283 0.000092785 10 1 -0.000085909 0.000071067 -0.000115385 11 1 0.000101077 0.000103781 0.000036825 12 1 0.000106089 -0.000148708 -0.000089054 13 1 0.000080465 -0.000078564 0.000125989 14 1 -0.000089362 -0.000126706 -0.000048828 15 1 0.000057131 0.000066954 -0.000012777 16 6 -0.000388789 0.000026581 -0.000185261 17 6 0.000147640 0.000179538 -0.000123393 18 6 0.000156229 -0.000072680 0.000096889 19 6 0.000077079 -0.000091510 0.000118699 20 6 -0.000161831 -0.000073518 0.000010297 21 6 -0.000028553 -0.000044169 -0.000035427 22 1 -0.000157479 0.000008071 -0.000019096 23 1 -0.000119163 -0.000089782 0.000055498 24 1 0.000036602 -0.000096056 0.000132197 25 1 0.000155700 0.000006164 0.000059696 26 1 0.000098451 0.000137390 -0.000049761 27 1 -0.000043318 0.000130558 -0.000061404 28 6 -0.000039701 0.000451502 0.000245717 29 6 -0.000184838 -0.000023513 0.000177698 30 6 -0.000051609 -0.000135231 0.000114948 31 6 0.000040204 -0.000177175 -0.000083242 32 6 0.000084211 -0.000022825 -0.000161445 33 6 -0.000049646 0.000106497 -0.000090389 34 1 0.000022721 0.000107694 -0.000122451 35 1 0.000025992 0.000005672 -0.000161515 36 1 -0.000019874 -0.000142086 -0.000079264 37 1 -0.000021946 -0.000127365 0.000089394 38 1 -0.000046741 -0.000011149 0.000132749 39 6 0.000334134 0.000212263 -0.000295845 40 6 0.000193298 -0.000063520 0.000150865 41 6 -0.000171256 0.000015790 0.000127274 42 6 -0.000156922 0.000039833 0.000055958 43 6 -0.000033577 -0.000098808 -0.000199313 44 6 0.000140414 -0.000039626 -0.000112092 45 1 0.000209037 -0.000109999 -0.000231375 46 1 -0.000070602 -0.000030137 -0.000142868 47 1 -0.000161061 0.000033165 -0.000014196 48 1 -0.000065628 0.000048504 0.000140902 49 1 0.000070929 0.000047420 0.000137642 50 6 0.000141571 -0.000143141 0.000468252 51 6 -0.000144511 -0.000075610 0.000162536 52 6 -0.000098838 0.000163921 0.000019549 53 6 0.000026502 0.000163163 -0.000095893 54 6 0.000165680 -0.000012070 -0.000124157 55 6 0.000045045 -0.000130945 -0.000132895 56 1 0.000129135 -0.000098246 0.000011284 57 1 0.000116971 -0.000013414 -0.000096944 58 1 0.000029725 0.000128777 -0.000092178 59 1 -0.000097208 0.000127518 0.000023169 60 1 -0.000210704 -0.000035285 0.000127854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861928 RMS 0.000280220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488892 RMS 0.000172721 Search for a local minimum. Step number 4 out of a maximum of 359 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= -5.35D-04 DEPred=-5.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.8974D-01 3.9040D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00235 0.00366 0.00496 0.00526 0.00552 Eigenvalues --- 0.00565 0.00922 0.01045 0.01142 0.01161 Eigenvalues --- 0.01239 0.01372 0.01478 0.02036 0.02038 Eigenvalues --- 0.02058 0.02069 0.02075 0.02078 0.02089 Eigenvalues --- 0.02093 0.02097 0.02100 0.02116 0.02116 Eigenvalues --- 0.02125 0.02128 0.02129 0.02130 0.02137 Eigenvalues --- 0.02138 0.02139 0.02142 0.02142 0.02147 Eigenvalues --- 0.02150 0.02150 0.02150 0.02151 0.02151 Eigenvalues --- 0.02151 0.02155 0.02157 0.02158 0.02159 Eigenvalues --- 0.02164 0.02641 0.03558 0.04224 0.04651 Eigenvalues --- 0.05120 0.05345 0.05599 0.05667 0.05776 Eigenvalues --- 0.05811 0.06106 0.06829 0.08530 0.08949 Eigenvalues --- 0.09197 0.11283 0.12182 0.13601 0.13640 Eigenvalues --- 0.14339 0.15735 0.15938 0.15997 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 0.16005 0.16015 Eigenvalues --- 0.18438 0.19511 0.21850 0.21929 0.21995 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22008 0.22696 0.23431 0.23460 Eigenvalues --- 0.23471 0.23491 0.24400 0.24967 0.24980 Eigenvalues --- 0.24998 0.25000 0.25022 0.25394 0.27643 Eigenvalues --- 0.29955 0.30646 0.30940 0.33609 0.33937 Eigenvalues --- 0.34162 0.34209 0.34236 0.34247 0.34274 Eigenvalues --- 0.34962 0.35029 0.35052 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35228 0.35249 Eigenvalues --- 0.35291 0.35346 0.35385 0.35421 0.35518 Eigenvalues --- 0.35568 0.35748 0.39367 0.41486 0.41553 Eigenvalues --- 0.41586 0.41708 0.41775 0.41814 0.41876 Eigenvalues --- 0.41999 0.45099 0.45167 0.45530 0.45706 Eigenvalues --- 0.45749 0.45834 0.46030 0.46166 0.46244 Eigenvalues --- 0.46311 0.46342 0.46385 0.46504 0.46525 Eigenvalues --- 0.46648 0.49332 0.50665 0.97144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.13821295D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18360 -0.07595 -0.10765 Iteration 1 RMS(Cart)= 0.01403275 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00005806 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13052 -0.00149 -0.00143 -0.00700 -0.00843 3.12209 R2 4.06673 0.00085 0.00051 0.00957 0.01008 4.07681 R3 3.47621 -0.00006 -0.00011 -0.00081 -0.00092 3.47529 R4 3.59541 -0.00029 0.00038 -0.00211 -0.00173 3.59368 R5 3.50664 -0.00008 0.00005 -0.00083 -0.00078 3.50587 R6 2.75837 0.00060 0.00018 0.00248 0.00266 2.76103 R7 2.86319 -0.00009 -0.00010 0.00004 -0.00006 2.86313 R8 2.85677 0.00008 0.00005 0.00003 0.00008 2.85685 R9 2.06821 0.00009 0.00006 0.00008 0.00014 2.06835 R10 2.78090 -0.00015 -0.00003 -0.00101 -0.00104 2.77987 R11 2.04869 0.00009 0.00010 -0.00001 0.00009 2.04878 R12 2.28616 0.00078 0.00009 0.00055 0.00064 2.28680 R13 2.58788 0.00008 0.00005 -0.00001 0.00004 2.58792 R14 2.72683 0.00009 0.00006 0.00040 0.00046 2.72729 R15 2.86122 0.00010 0.00001 0.00011 0.00012 2.86134 R16 2.06212 0.00017 0.00006 0.00035 0.00041 2.06253 R17 2.06245 0.00016 0.00005 0.00032 0.00038 2.06282 R18 2.06304 0.00016 0.00005 0.00032 0.00037 2.06341 R19 2.06276 0.00015 0.00005 0.00029 0.00034 2.06310 R20 2.06403 0.00020 0.00009 0.00049 0.00059 2.06462 R21 2.63784 0.00035 0.00022 0.00056 0.00078 2.63862 R22 2.62918 0.00028 0.00018 0.00032 0.00050 2.62968 R23 2.62197 0.00037 0.00023 0.00064 0.00088 2.62284 R24 2.05020 0.00017 0.00012 0.00038 0.00050 2.05069 R25 2.63090 0.00030 0.00023 0.00046 0.00069 2.63159 R26 2.04765 0.00017 0.00010 0.00034 0.00044 2.04809 R27 2.62431 0.00036 0.00023 0.00060 0.00082 2.62513 R28 2.04717 0.00017 0.00010 0.00034 0.00044 2.04762 R29 2.63106 0.00027 0.00020 0.00038 0.00058 2.63165 R30 2.04795 0.00016 0.00010 0.00031 0.00041 2.04836 R31 2.04362 0.00015 0.00010 0.00030 0.00041 2.04403 R32 2.63769 0.00042 0.00022 0.00072 0.00094 2.63863 R33 2.63675 0.00037 0.00019 0.00057 0.00076 2.63751 R34 2.62394 0.00032 0.00023 0.00046 0.00069 2.62462 R35 2.04532 0.00014 0.00013 0.00026 0.00038 2.04570 R36 2.62739 0.00034 0.00025 0.00053 0.00078 2.62816 R37 2.04663 0.00016 0.00011 0.00031 0.00042 2.04705 R38 2.62655 0.00034 0.00022 0.00051 0.00073 2.62728 R39 2.04709 0.00016 0.00010 0.00033 0.00043 2.04752 R40 2.62985 0.00034 0.00023 0.00054 0.00078 2.63062 R41 2.04771 0.00016 0.00010 0.00033 0.00043 2.04814 R42 2.04358 0.00016 0.00010 0.00029 0.00039 2.04397 R43 2.64387 0.00025 0.00018 0.00024 0.00042 2.64429 R44 2.64433 0.00025 0.00023 0.00021 0.00044 2.64477 R45 2.63273 0.00039 0.00023 0.00072 0.00095 2.63368 R46 2.04039 0.00016 0.00014 0.00034 0.00047 2.04086 R47 2.62419 0.00036 0.00022 0.00061 0.00083 2.62502 R48 2.04820 0.00016 0.00011 0.00033 0.00043 2.04863 R49 2.62862 0.00042 0.00024 0.00080 0.00104 2.62966 R50 2.04756 0.00016 0.00010 0.00033 0.00043 2.04799 R51 2.62530 0.00027 0.00023 0.00033 0.00055 2.62586 R52 2.04786 0.00016 0.00011 0.00032 0.00043 2.04829 R53 2.04599 0.00032 0.00011 0.00091 0.00102 2.04701 R54 2.63987 0.00029 0.00023 0.00036 0.00059 2.64046 R55 2.64591 0.00037 0.00020 0.00055 0.00075 2.64666 R56 2.62994 0.00034 0.00024 0.00054 0.00078 2.63072 R57 2.04230 0.00025 0.00009 0.00065 0.00074 2.04304 R58 2.62367 0.00036 0.00024 0.00056 0.00080 2.62447 R59 2.04708 0.00016 0.00010 0.00033 0.00043 2.04750 R60 2.63026 0.00038 0.00023 0.00068 0.00092 2.63118 R61 2.04728 0.00016 0.00010 0.00032 0.00043 2.04770 R62 2.62373 0.00035 0.00022 0.00054 0.00076 2.62448 R63 2.04732 0.00015 0.00010 0.00029 0.00040 2.04771 R64 2.04427 0.00016 0.00013 0.00030 0.00044 2.04471 A1 1.26056 0.00014 0.00012 0.00028 0.00039 1.26094 A2 2.09737 -0.00003 -0.00027 0.00037 0.00009 2.09746 A3 1.56149 0.00038 0.00045 0.00397 0.00442 1.56591 A4 2.19053 -0.00022 -0.00039 -0.00346 -0.00384 2.18669 A5 1.65935 0.00004 -0.00080 0.00125 0.00045 1.65980 A6 2.81994 0.00053 0.00057 0.00415 0.00472 2.82467 A7 1.60992 -0.00018 -0.00061 -0.00137 -0.00197 1.60795 A8 1.67604 -0.00037 0.00036 -0.00286 -0.00250 1.67355 A9 1.96981 0.00027 0.00039 0.00330 0.00369 1.97350 A10 1.69161 -0.00014 0.00030 -0.00254 -0.00222 1.68939 A11 1.82622 0.00025 0.00020 0.00133 0.00152 1.82774 A12 1.74635 -0.00001 0.00001 0.00150 0.00151 1.74786 A13 1.94804 0.00003 -0.00014 -0.00065 -0.00078 1.94726 A14 1.85094 -0.00006 -0.00001 -0.00089 -0.00090 1.85003 A15 2.12551 -0.00002 -0.00019 -0.00048 -0.00068 2.12484 A16 1.90207 -0.00002 0.00007 -0.00026 -0.00018 1.90188 A17 1.87263 0.00007 0.00025 0.00066 0.00091 1.87354 A18 1.44318 -0.00038 -0.00042 -0.00367 -0.00409 1.43908 A19 2.04084 0.00017 -0.00018 0.00135 0.00116 2.04200 A20 1.92127 0.00011 -0.00002 0.00110 0.00108 1.92235 A21 2.10537 0.00009 -0.00023 -0.00169 -0.00191 2.10346 A22 1.97216 0.00006 0.00015 0.00060 0.00075 1.97292 A23 1.93172 -0.00008 0.00047 0.00145 0.00191 1.93364 A24 2.22208 -0.00005 -0.00002 -0.00047 -0.00061 2.22148 A25 1.93055 -0.00002 0.00008 0.00002 -0.00002 1.93053 A26 2.12953 0.00007 0.00038 0.00026 0.00053 2.13006 A27 2.01937 -0.00015 -0.00014 -0.00061 -0.00075 2.01862 A28 1.88137 -0.00003 -0.00001 0.00004 0.00004 1.88141 A29 1.89891 0.00001 -0.00014 -0.00006 -0.00020 1.89871 A30 1.89960 0.00002 0.00001 0.00009 0.00011 1.89971 A31 1.95100 0.00001 0.00004 0.00007 0.00011 1.95110 A32 1.95349 -0.00000 0.00007 -0.00007 0.00000 1.95349 A33 1.87844 -0.00001 0.00002 -0.00007 -0.00005 1.87838 A34 1.94032 -0.00000 0.00007 0.00007 0.00014 1.94045 A35 1.93859 0.00001 0.00011 0.00013 0.00024 1.93883 A36 1.91510 0.00002 -0.00011 0.00003 -0.00008 1.91502 A37 1.89195 -0.00001 0.00001 -0.00005 -0.00004 1.89191 A38 1.88735 -0.00001 -0.00004 -0.00010 -0.00014 1.88721 A39 1.88903 -0.00001 -0.00005 -0.00009 -0.00014 1.88889 A40 2.07280 -0.00023 -0.00019 -0.00129 -0.00148 2.07132 A41 2.13458 0.00023 0.00022 0.00140 0.00162 2.13620 A42 2.07409 0.00000 0.00000 -0.00003 -0.00003 2.07406 A43 2.10766 -0.00000 -0.00000 0.00003 0.00003 2.10769 A44 2.08909 -0.00002 0.00003 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-0.00032 -0.00027 -0.00059 -0.04051 D153 0.00352 -0.00002 0.00010 -0.00172 -0.00161 0.00191 D154 -3.14024 -0.00002 0.00001 -0.00175 -0.00174 3.14120 D155 -3.13730 0.00001 0.00018 -0.00028 -0.00010 -3.13740 D156 -0.01044 -0.00001 -0.00009 -0.00158 -0.00167 -0.01211 D157 -0.03710 0.00001 -0.00015 0.00111 0.00096 -0.03614 D158 3.08976 -0.00001 -0.00042 -0.00019 -0.00061 3.08915 D159 0.02645 0.00002 -0.00002 0.00119 0.00117 0.02763 D160 -3.12520 0.00001 -0.00000 0.00078 0.00078 -3.12442 D161 -3.11299 0.00002 0.00008 0.00122 0.00130 -3.11169 D162 0.01854 0.00001 0.00010 0.00081 0.00091 0.01945 D163 -0.02293 -0.00000 -0.00003 -0.00003 -0.00005 -0.02299 D164 3.12716 -0.00001 0.00002 -0.00042 -0.00039 3.12676 D165 3.12879 0.00001 -0.00004 0.00039 0.00034 3.12914 D166 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D167 -0.01056 -0.00001 -0.00001 -0.00058 -0.00060 -0.01115 D168 -3.13271 -0.00000 0.00008 -0.00038 -0.00030 -3.13301 D169 3.12254 -0.00000 -0.00006 -0.00019 -0.00025 3.12229 D170 0.00039 0.00000 0.00004 0.00001 0.00004 0.00044 D171 0.04097 0.00000 0.00010 0.00003 0.00013 0.04110 D172 -3.08608 0.00002 0.00037 0.00131 0.00168 -3.08440 D173 -3.11995 -0.00000 0.00001 -0.00017 -0.00016 -3.12011 D174 0.03618 0.00002 0.00027 0.00111 0.00138 0.03757 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.074476 0.001800 NO RMS Displacement 0.014053 0.001200 NO Predicted change in Energy=-3.058443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.777489 -0.272573 -0.243430 2 8 0 -0.136861 -1.524767 -0.813981 3 6 0 -1.279582 -0.885059 -1.461827 4 6 0 -1.028664 0.559484 -1.079889 5 6 0 -1.934806 1.255431 -0.153318 6 8 0 -2.668865 0.755051 0.668375 7 8 0 -1.808745 2.612791 -0.284180 8 6 0 -2.585895 3.404461 0.638954 9 6 0 -2.328404 4.863750 0.327770 10 1 0 -1.272941 5.113662 0.453516 11 1 0 -2.619817 5.104311 -0.696495 12 1 0 -2.909910 5.493399 1.005307 13 1 0 -3.639834 3.145406 0.523404 14 1 0 -2.292124 3.147041 1.658278 15 1 0 -0.791000 1.188166 -1.930593 16 6 0 -2.575509 -1.584549 -1.120116 17 6 0 -3.745151 -1.182256 -1.767993 18 6 0 -4.949780 -1.826805 -1.523393 19 6 0 -5.002585 -2.893992 -0.630310 20 6 0 -3.840036 -3.308296 0.007339 21 6 0 -2.632395 -2.659905 -0.238732 22 1 0 -1.728706 -2.994174 0.252778 23 1 0 -3.868565 -4.141895 0.699610 24 1 0 -5.941972 -3.398495 -0.437666 25 1 0 -5.849517 -1.496262 -2.029202 26 1 0 -3.715163 -0.350255 -2.464047 27 1 0 -1.120031 -1.001304 -2.538400 28 6 0 0.491113 0.384507 1.450184 29 6 0 -0.237253 -0.416386 2.332064 30 6 0 -0.483227 0.010772 3.630543 31 6 0 -0.000990 1.240139 4.066809 32 6 0 0.725719 2.041810 3.193803 33 6 0 0.968843 1.620094 1.889620 34 1 0 1.544385 2.255538 1.230171 35 1 0 1.111677 2.998560 3.525997 36 1 0 -0.190818 1.571470 5.080792 37 1 0 -1.058362 -0.617715 4.299619 38 1 0 -0.622365 -1.373914 2.005383 39 6 0 2.138366 -1.504689 0.252909 40 6 0 2.208806 -2.817203 -0.227064 41 6 0 3.251879 -3.663729 0.144081 42 6 0 4.249429 -3.216574 1.001140 43 6 0 4.195508 -1.913591 1.486689 44 6 0 3.152468 -1.073735 1.115823 45 1 0 3.134144 -0.066846 1.514857 46 1 0 4.964374 -1.550382 2.158835 47 1 0 5.059232 -3.875707 1.291446 48 1 0 3.278818 -4.677120 -0.240057 49 1 0 1.442654 -3.185132 -0.893390 50 6 0 1.848687 0.831698 -1.280242 51 6 0 2.937811 0.306661 -1.980605 52 6 0 3.717610 1.122328 -2.795833 53 6 0 3.440724 2.479471 -2.897272 54 6 0 2.360914 3.014289 -2.199673 55 6 0 1.557316 2.194681 -1.417827 56 1 0 0.692250 2.620890 -0.927155 57 1 0 2.131270 4.070371 -2.278104 58 1 0 4.056006 3.117070 -3.521035 59 1 0 4.548112 0.692380 -3.342978 60 1 0 3.186144 -0.741905 -1.892934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488630 0.1138986 0.0964311 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.5333332594 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.78D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001116 -0.001014 -0.002754 Ang= 0.36 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75759426 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001140635 -0.000122601 0.000271133 2 8 -0.000406039 0.000221749 -0.000433929 3 6 0.000517103 0.000013430 0.000089434 4 6 0.000814300 -0.000024082 -0.000060558 5 6 -0.000430910 0.000560366 -0.000224661 6 8 0.000021706 -0.000474654 0.000172892 7 8 0.000129945 -0.000059607 -0.000077712 8 6 -0.000040897 0.000111805 0.000088467 9 6 0.000034470 -0.000052476 -0.000014266 10 1 -0.000027972 0.000028675 -0.000013653 11 1 0.000006037 0.000028891 0.000014180 12 1 0.000012077 -0.000004295 -0.000017257 13 1 0.000012953 -0.000039076 -0.000003721 14 1 -0.000018565 -0.000031669 -0.000012635 15 1 0.000037464 -0.000005356 -0.000050789 16 6 -0.000152902 -0.000054895 0.000000523 17 6 0.000030733 -0.000002831 0.000016506 18 6 -0.000068295 -0.000012495 0.000010949 19 6 0.000010023 0.000044223 -0.000042351 20 6 0.000039566 0.000052435 -0.000036956 21 6 0.000039190 -0.000013871 0.000048253 22 1 0.000002838 0.000014304 -0.000005292 23 1 -0.000000711 0.000000181 -0.000005155 24 1 0.000002289 -0.000004990 -0.000003875 25 1 0.000001604 0.000002599 -0.000004507 26 1 -0.000021022 0.000004613 -0.000004671 27 1 -0.000107387 0.000014721 -0.000048362 28 6 0.000094386 -0.000079626 0.000024872 29 6 0.000126324 -0.000056928 0.000035106 30 6 0.000016597 0.000058740 -0.000046476 31 6 -0.000030704 0.000038391 0.000019962 32 6 -0.000043375 0.000009627 0.000047834 33 6 0.000164560 -0.000124912 0.000021760 34 1 0.000004518 0.000025149 0.000013036 35 1 -0.000005362 0.000009420 0.000001234 36 1 0.000021899 -0.000000055 0.000006437 37 1 -0.000010457 0.000007032 0.000000393 38 1 0.000005463 0.000017645 -0.000000671 39 6 0.000025484 -0.000209152 0.000021136 40 6 0.000005314 -0.000060512 -0.000135371 41 6 -0.000016376 0.000012192 -0.000054197 42 6 0.000083811 -0.000035195 0.000043845 43 6 0.000051279 0.000066226 0.000056288 44 6 -0.000110902 0.000082192 -0.000160238 45 1 -0.000066870 0.000064009 0.000095496 46 1 -0.000010805 0.000006078 0.000011685 47 1 -0.000001155 -0.000004171 0.000007201 48 1 -0.000012637 -0.000005770 -0.000006926 49 1 0.000103618 -0.000015379 0.000048244 50 6 0.000308767 -0.000003516 0.000105811 51 6 -0.000008761 0.000081746 0.000056013 52 6 0.000042827 -0.000054425 0.000005128 53 6 -0.000010371 -0.000066530 0.000019048 54 6 -0.000054411 0.000025208 0.000036485 55 6 -0.000002457 0.000094284 0.000004873 56 1 0.000018171 -0.000051505 0.000098148 57 1 -0.000008966 -0.000000699 -0.000007456 58 1 0.000000452 -0.000003549 0.000001029 59 1 0.000004840 0.000001641 -0.000001887 60 1 0.000018333 -0.000022750 -0.000019827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140635 RMS 0.000150559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499407 RMS 0.000084114 Search for a local minimum. Step number 5 out of a maximum of 359 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= -3.58D-05 DEPred=-3.06D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 6.5547D-01 1.4896D-01 Trust test= 1.17D+00 RLast= 4.97D-02 DXMaxT set to 3.90D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00390 0.00459 0.00526 0.00554 Eigenvalues --- 0.00564 0.00865 0.01036 0.01141 0.01178 Eigenvalues --- 0.01247 0.01401 0.01481 0.02033 0.02038 Eigenvalues --- 0.02057 0.02061 0.02069 0.02084 0.02092 Eigenvalues --- 0.02093 0.02099 0.02100 0.02116 0.02118 Eigenvalues --- 0.02123 0.02128 0.02129 0.02130 0.02138 Eigenvalues --- 0.02138 0.02139 0.02142 0.02142 0.02148 Eigenvalues --- 0.02150 0.02150 0.02150 0.02151 0.02151 Eigenvalues --- 0.02154 0.02155 0.02157 0.02158 0.02159 Eigenvalues --- 0.02164 0.02624 0.03579 0.04117 0.04285 Eigenvalues --- 0.04959 0.05290 0.05370 0.05611 0.05672 Eigenvalues --- 0.05777 0.06239 0.06832 0.08320 0.08682 Eigenvalues --- 0.08992 0.11289 0.12298 0.13629 0.13935 Eigenvalues --- 0.14347 0.15860 0.15987 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 0.16003 0.16029 0.16186 Eigenvalues --- 0.18046 0.19590 0.21802 0.21929 0.21995 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22006 0.22028 0.22741 0.23443 0.23461 Eigenvalues --- 0.23471 0.23488 0.24230 0.24971 0.24980 Eigenvalues --- 0.24998 0.25014 0.25156 0.26942 0.27856 Eigenvalues --- 0.29915 0.30565 0.30899 0.33478 0.33948 Eigenvalues --- 0.34167 0.34202 0.34232 0.34238 0.34262 Eigenvalues --- 0.34956 0.35033 0.35058 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35227 0.35272 Eigenvalues --- 0.35337 0.35385 0.35386 0.35423 0.35524 Eigenvalues --- 0.35661 0.35885 0.39385 0.41494 0.41573 Eigenvalues --- 0.41627 0.41726 0.41783 0.41818 0.41876 Eigenvalues --- 0.42001 0.45097 0.45185 0.45531 0.45705 Eigenvalues --- 0.45752 0.45837 0.46026 0.46170 0.46242 Eigenvalues --- 0.46310 0.46340 0.46394 0.46502 0.46525 Eigenvalues --- 0.46649 0.50592 0.51671 0.96611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.64275557D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73312 1.38112 -0.38355 -0.73069 Iteration 1 RMS(Cart)= 0.01494962 RMS(Int)= 0.00009482 Iteration 2 RMS(Cart)= 0.00012424 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12209 -0.00041 -0.00774 0.00126 -0.00649 3.11560 R2 4.07681 0.00027 0.00038 0.00790 0.00828 4.08509 R3 3.47529 0.00002 -0.00072 -0.00002 -0.00074 3.47456 R4 3.59368 -0.00006 0.00286 -0.00442 -0.00156 3.59213 R5 3.50587 -0.00011 0.00031 -0.00142 -0.00110 3.50476 R6 2.76103 0.00048 0.00035 0.00218 0.00253 2.76356 R7 2.86313 0.00008 -0.00084 0.00087 0.00003 2.86317 R8 2.85685 -0.00006 0.00012 -0.00042 -0.00031 2.85654 R9 2.06835 -0.00002 0.00017 -0.00032 -0.00015 2.06820 R10 2.77987 -0.00018 -0.00020 -0.00109 -0.00129 2.77858 R11 2.04878 0.00003 0.00038 -0.00049 -0.00011 2.04867 R12 2.28680 0.00050 0.00009 0.00038 0.00047 2.28727 R13 2.58792 0.00009 0.00015 -0.00013 0.00002 2.58794 R14 2.72729 -0.00006 0.00029 -0.00007 0.00022 2.72751 R15 2.86134 0.00004 -0.00017 0.00015 -0.00003 2.86131 R16 2.06253 0.00002 0.00011 -0.00000 0.00010 2.06263 R17 2.06282 0.00004 0.00007 0.00005 0.00013 2.06295 R18 2.06341 0.00004 0.00002 0.00010 0.00012 2.06353 R19 2.06310 0.00003 0.00008 0.00001 0.00009 2.06319 R20 2.06462 0.00002 0.00027 -0.00007 0.00020 2.06482 R21 2.63862 -0.00002 0.00090 -0.00078 0.00012 2.63874 R22 2.62968 -0.00007 0.00076 -0.00089 -0.00013 2.62955 R23 2.62284 -0.00005 0.00099 -0.00084 0.00015 2.62299 R24 2.05069 -0.00001 0.00047 -0.00038 0.00009 2.05079 R25 2.63159 -0.00007 0.00103 -0.00104 -0.00001 2.63158 R26 2.04809 -0.00000 0.00037 -0.00030 0.00007 2.04816 R27 2.62513 -0.00003 0.00097 -0.00084 0.00012 2.62526 R28 2.04762 0.00000 0.00037 -0.00030 0.00007 2.04769 R29 2.63165 -0.00007 0.00089 -0.00095 -0.00005 2.63159 R30 2.04836 -0.00000 0.00036 -0.00031 0.00005 2.04842 R31 2.04403 -0.00000 0.00039 -0.00033 0.00006 2.04409 R32 2.63863 -0.00003 0.00088 -0.00072 0.00016 2.63879 R33 2.63751 -0.00003 0.00073 -0.00068 0.00005 2.63756 R34 2.62462 -0.00006 0.00101 -0.00101 -0.00000 2.62462 R35 2.04570 -0.00000 0.00056 -0.00052 0.00004 2.04574 R36 2.62816 -0.00005 0.00112 -0.00106 0.00006 2.62822 R37 2.04705 -0.00000 0.00041 -0.00036 0.00006 2.04711 R38 2.62728 -0.00004 0.00093 -0.00089 0.00004 2.62732 R39 2.04752 -0.00000 0.00036 -0.00029 0.00006 2.04759 R40 2.63062 -0.00007 0.00102 -0.00098 0.00004 2.63066 R41 2.04814 -0.00000 0.00036 -0.00030 0.00006 2.04821 R42 2.04397 0.00001 0.00034 -0.00027 0.00007 2.04404 R43 2.64429 -0.00015 0.00074 -0.00106 -0.00033 2.64396 R44 2.64477 0.00006 0.00105 -0.00102 0.00002 2.64479 R45 2.63368 -0.00005 0.00099 -0.00079 0.00019 2.63388 R46 2.04086 0.00009 0.00059 -0.00031 0.00028 2.04114 R47 2.62502 -0.00011 0.00093 -0.00094 -0.00002 2.62501 R48 2.04863 -0.00000 0.00040 -0.00033 0.00007 2.04870 R49 2.62966 -0.00005 0.00098 -0.00074 0.00024 2.62990 R50 2.04799 0.00000 0.00036 -0.00030 0.00007 2.04806 R51 2.62586 -0.00004 0.00105 -0.00110 -0.00005 2.62581 R52 2.04829 -0.00001 0.00041 -0.00035 0.00005 2.04834 R53 2.04701 -0.00013 0.00023 -0.00009 0.00014 2.04715 R54 2.64046 -0.00002 0.00101 -0.00104 -0.00002 2.64043 R55 2.64666 -0.00010 0.00073 -0.00082 -0.00009 2.64657 R56 2.63072 -0.00006 0.00108 -0.00100 0.00007 2.63080 R57 2.04304 -0.00003 0.00023 -0.00001 0.00022 2.04326 R58 2.62447 -0.00004 0.00105 -0.00095 0.00009 2.62456 R59 2.04750 -0.00000 0.00037 -0.00031 0.00006 2.04757 R60 2.63118 -0.00006 0.00099 -0.00086 0.00014 2.63131 R61 2.04770 -0.00000 0.00037 -0.00031 0.00006 2.04776 R62 2.62448 -0.00006 0.00092 -0.00088 0.00004 2.62452 R63 2.04771 -0.00000 0.00037 -0.00033 0.00004 2.04776 R64 2.04471 0.00005 0.00058 -0.00042 0.00016 2.04487 A1 1.26094 0.00017 0.00076 -0.00030 0.00044 1.26138 A2 2.09746 -0.00001 -0.00191 0.00215 0.00022 2.09768 A3 1.56591 -0.00010 0.00168 0.00102 0.00272 1.56863 A4 2.18669 -0.00021 -0.00157 -0.00273 -0.00430 2.18239 A5 1.65980 -0.00024 -0.00546 0.00348 -0.00196 1.65785 A6 2.82467 0.00007 0.00254 0.00070 0.00323 2.82790 A7 1.60795 -0.00026 -0.00355 0.00081 -0.00272 1.60523 A8 1.67355 0.00018 0.00314 -0.00335 -0.00021 1.67333 A9 1.97350 0.00015 0.00171 0.00160 0.00328 1.97678 A10 1.68939 0.00020 0.00260 -0.00214 0.00047 1.68986 A11 1.82774 -0.00007 0.00090 0.00004 0.00091 1.82865 A12 1.74786 0.00005 -0.00033 0.00171 0.00137 1.74923 A13 1.94726 -0.00010 -0.00057 -0.00027 -0.00081 1.94645 A14 1.85003 -0.00002 0.00018 -0.00146 -0.00130 1.84873 A15 2.12484 0.00006 -0.00085 0.00083 -0.00004 2.12480 A16 1.90188 -0.00003 0.00039 -0.00043 -0.00002 1.90186 A17 1.87354 0.00002 0.00119 -0.00063 0.00056 1.87410 A18 1.43908 -0.00014 -0.00176 -0.00159 -0.00336 1.43572 A19 2.04200 -0.00009 -0.00140 0.00095 -0.00048 2.04152 A20 1.92235 0.00009 -0.00055 0.00155 0.00102 1.92337 A21 2.10346 0.00015 -0.00070 0.00034 -0.00037 2.10309 A22 1.97292 -0.00001 0.00083 -0.00002 0.00080 1.97372 A23 1.93364 -0.00002 0.00238 -0.00099 0.00139 1.93502 A24 2.22148 0.00008 -0.00031 0.00080 -0.00015 2.22132 A25 1.93053 0.00001 0.00032 0.00051 0.00019 1.93072 A26 2.13006 -0.00009 0.00206 -0.00144 -0.00003 2.13003 A27 2.01862 0.00003 -0.00060 0.00038 -0.00022 2.01841 A28 1.88141 -0.00004 0.00004 -0.00005 -0.00000 1.88140 A29 1.89871 0.00004 -0.00100 0.00115 0.00015 1.89886 A30 1.89971 0.00001 0.00006 -0.00008 -0.00002 1.89968 A31 1.95110 0.00000 0.00023 -0.00017 0.00006 1.95116 A32 1.95349 0.00000 0.00042 -0.00052 -0.00010 1.95339 A33 1.87838 -0.00001 0.00020 -0.00027 -0.00008 1.87831 A34 1.94045 -0.00002 0.00049 -0.00049 -0.00000 1.94045 A35 1.93883 -0.00002 0.00064 -0.00059 0.00005 1.93888 A36 1.91502 0.00003 -0.00078 0.00087 0.00009 1.91511 A37 1.89191 0.00000 0.00013 -0.00020 -0.00008 1.89183 A38 1.88721 0.00000 -0.00022 0.00018 -0.00004 1.88717 A39 1.88889 0.00000 -0.00029 0.00026 -0.00003 1.88886 A40 2.07132 -0.00006 -0.00085 -0.00026 -0.00112 2.07020 A41 2.13620 0.00005 0.00106 0.00010 0.00115 2.13735 A42 2.07406 0.00002 -0.00001 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-3.13906 D150 -0.00229 0.00002 0.00067 -0.00056 0.00010 -0.00219 D151 3.10338 -0.00001 -0.00160 0.00062 -0.00098 3.10240 D152 -0.04051 -0.00002 -0.00233 0.00068 -0.00165 -0.04216 D153 0.00191 0.00003 0.00129 -0.00100 0.00029 0.00220 D154 3.14120 0.00001 0.00056 -0.00094 -0.00038 3.14082 D155 -3.13740 0.00000 0.00148 -0.00093 0.00055 -3.13685 D156 -0.01211 -0.00001 -0.00009 -0.00081 -0.00090 -0.01301 D157 -0.03614 -0.00003 -0.00138 0.00060 -0.00078 -0.03692 D158 3.08915 -0.00004 -0.00295 0.00072 -0.00222 3.08693 D159 0.02763 -0.00001 -0.00051 0.00090 0.00039 0.02802 D160 -3.12442 -0.00001 -0.00030 0.00035 0.00006 -3.12436 D161 -3.11169 0.00001 0.00022 0.00084 0.00105 -3.11063 D162 0.01945 0.00000 0.00043 0.00029 0.00072 0.02017 D163 -0.02299 -0.00001 -0.00022 -0.00037 -0.00059 -0.02357 D164 3.12676 -0.00000 0.00027 -0.00055 -0.00028 3.12648 D165 3.12914 -0.00001 -0.00043 0.00018 -0.00025 3.12889 D166 -0.00430 0.00000 0.00006 -0.00000 0.00006 -0.00424 D167 -0.01115 0.00001 0.00015 -0.00004 0.00010 -0.01105 D168 -3.13301 0.00001 0.00076 -0.00036 0.00040 -3.13261 D169 3.12229 -0.00000 -0.00034 0.00014 -0.00020 3.12209 D170 0.00044 0.00000 0.00027 -0.00018 0.00009 0.00053 D171 0.04110 0.00001 0.00067 -0.00009 0.00058 0.04168 D172 -3.08440 0.00003 0.00222 -0.00021 0.00202 -3.08239 D173 -3.12011 0.00001 0.00006 0.00023 0.00029 -3.11982 D174 0.03757 0.00002 0.00161 0.00011 0.00172 0.03929 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.090595 0.001800 NO RMS Displacement 0.014958 0.001200 NO Predicted change in Energy=-2.230022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.780902 -0.270145 -0.239413 2 8 0 -0.129083 -1.523579 -0.804265 3 6 0 -1.273829 -0.889049 -1.456633 4 6 0 -1.032315 0.557526 -1.076257 5 6 0 -1.940992 1.246815 -0.148273 6 8 0 -2.668063 0.741191 0.676782 7 8 0 -1.827553 2.605039 -0.281818 8 6 0 -2.608444 3.391074 0.643157 9 6 0 -2.366456 4.852141 0.327966 10 1 0 -1.312710 5.112305 0.447733 11 1 0 -2.665420 5.088050 -0.695255 12 1 0 -2.950400 5.477658 1.007402 13 1 0 -3.660382 3.121565 0.532889 14 1 0 -2.307688 3.138652 1.661765 15 1 0 -0.798446 1.187425 -1.927037 16 6 0 -2.566746 -1.595190 -1.117930 17 6 0 -3.735354 -1.201168 -1.772859 18 6 0 -4.938173 -1.850202 -1.530770 19 6 0 -4.989950 -2.913816 -0.633384 20 6 0 -3.828156 -3.320258 0.010810 21 6 0 -2.622473 -2.667316 -0.232657 22 1 0 -1.719489 -2.995655 0.264185 23 1 0 -3.855793 -4.151199 0.706349 24 1 0 -5.927864 -3.421848 -0.442631 25 1 0 -5.837195 -1.525957 -2.041979 26 1 0 -3.705946 -0.372191 -2.472613 27 1 0 -1.109419 -1.006265 -2.532289 28 6 0 0.493621 0.392559 1.451429 29 6 0 -0.227949 -0.409717 2.337759 30 6 0 -0.475087 0.020984 3.634846 31 6 0 -0.000761 1.255428 4.065516 32 6 0 0.719213 2.058478 3.188173 33 6 0 0.963241 1.633252 1.885277 34 1 0 1.533540 2.270239 1.222711 35 1 0 1.099297 3.019147 3.515911 36 1 0 -0.191429 1.589560 5.078457 37 1 0 -1.045023 -0.608782 4.307209 38 1 0 -0.606713 -1.371377 2.015763 39 6 0 2.147598 -1.493058 0.260525 40 6 0 2.209521 -2.814718 -0.194364 41 6 0 3.257110 -3.655153 0.178289 42 6 0 4.267593 -3.192136 1.011428 43 6 0 4.222276 -1.879503 1.471563 44 6 0 3.174628 -1.045928 1.099611 45 1 0 3.163020 -0.031104 1.478490 46 1 0 5.001487 -1.503952 2.124792 47 1 0 5.081072 -3.846336 1.302747 48 1 0 3.277389 -4.676076 -0.185897 49 1 0 1.433083 -3.194704 -0.841997 50 6 0 1.843346 0.831342 -1.287089 51 6 0 2.930668 0.304379 -1.988779 52 6 0 3.704184 1.116518 -2.813524 53 6 0 3.423011 2.472210 -2.922942 54 6 0 2.344728 3.008833 -2.224225 55 6 0 1.546959 2.192307 -1.433201 56 1 0 0.681666 2.618836 -0.943017 57 1 0 2.111536 4.063663 -2.309097 58 1 0 4.033601 3.107225 -3.553965 59 1 0 4.533360 0.685083 -3.361575 60 1 0 3.182846 -0.742790 -1.894233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1488257 0.1137321 0.0964808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1918880085 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.02D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.82D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.001758 -0.000561 -0.002209 Ang= 0.33 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75761274 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000935775 -0.000139164 -0.000845830 2 8 0.000019202 0.000215157 0.000541052 3 6 0.000319872 -0.000029899 -0.000036046 4 6 0.000466355 0.000035612 0.000270898 5 6 -0.000418601 0.000464930 -0.000068131 6 8 0.000044311 -0.000368773 0.000120715 7 8 0.000180923 -0.000172630 -0.000167091 8 6 -0.000085670 0.000139369 0.000109963 9 6 0.000068016 -0.000053404 -0.000065910 10 1 -0.000010374 0.000012894 0.000017009 11 1 -0.000014725 0.000011313 0.000007281 12 1 -0.000019133 0.000041388 0.000013863 13 1 -0.000010675 -0.000009398 -0.000027318 14 1 -0.000000052 -0.000004112 0.000000329 15 1 0.000045757 -0.000059189 0.000041025 16 6 0.000009375 0.000005484 0.000020716 17 6 0.000039349 -0.000061001 0.000035353 18 6 -0.000072330 0.000010392 -0.000018656 19 6 -0.000019151 0.000049871 -0.000033920 20 6 0.000064081 0.000039216 -0.000008532 21 6 -0.000026402 -0.000021171 0.000041547 22 1 0.000039879 0.000000078 -0.000026175 23 1 0.000018155 0.000011055 -0.000010876 24 1 -0.000005575 0.000008567 -0.000026986 25 1 -0.000024847 0.000003900 -0.000011761 26 1 -0.000037847 -0.000033473 -0.000006419 27 1 -0.000085782 -0.000000451 -0.000047690 28 6 0.000032647 -0.000177400 -0.000048226 29 6 0.000082031 -0.000051089 0.000022723 30 6 0.000031782 0.000057218 -0.000066664 31 6 -0.000031648 0.000052490 0.000041542 32 6 -0.000054495 0.000029013 0.000054055 33 6 0.000102096 -0.000048258 -0.000009538 34 1 0.000047430 0.000067315 0.000052485 35 1 -0.000001916 0.000004719 0.000028633 36 1 0.000021222 0.000023145 0.000018598 37 1 -0.000007616 0.000023194 -0.000013496 38 1 0.000019951 0.000022674 -0.000005775 39 6 0.000066572 -0.000074752 0.000140620 40 6 -0.000084223 -0.000077338 0.000004249 41 6 -0.000043102 -0.000030510 -0.000100255 42 6 0.000090194 0.000005719 0.000070722 43 6 0.000105097 -0.000003888 0.000032518 44 6 -0.000179272 -0.000052273 -0.000100151 45 1 -0.000022191 0.000049698 0.000077841 46 1 -0.000003548 0.000014392 0.000031676 47 1 0.000024104 -0.000007339 -0.000001230 48 1 -0.000002108 -0.000009916 -0.000035093 49 1 0.000020700 0.000022881 -0.000089450 50 6 0.000290884 0.000009378 0.000068564 51 6 -0.000046480 0.000174078 0.000003658 52 6 0.000027590 -0.000072726 -0.000000691 53 6 0.000005604 -0.000084453 0.000031354 54 6 -0.000079339 0.000032408 0.000040500 55 6 0.000022077 0.000086730 -0.000040592 56 1 -0.000091585 -0.000059036 -0.000011776 57 1 -0.000023174 0.000006021 0.000009280 58 1 -0.000004852 -0.000021480 0.000014348 59 1 0.000024856 -0.000013702 -0.000006656 60 1 0.000112375 0.000006525 -0.000032181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935775 RMS 0.000139670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490699 RMS 0.000067549 Search for a local minimum. Step number 6 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.85D-05 DEPred=-2.23D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 6.5547D-01 2.0482D-01 Trust test= 8.29D-01 RLast= 6.83D-02 DXMaxT set to 3.90D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00408 0.00526 0.00540 0.00554 Eigenvalues --- 0.00573 0.00915 0.01042 0.01141 0.01197 Eigenvalues --- 0.01276 0.01408 0.01480 0.02028 0.02044 Eigenvalues --- 0.02061 0.02066 0.02084 0.02089 0.02093 Eigenvalues --- 0.02097 0.02100 0.02116 0.02118 0.02122 Eigenvalues --- 0.02125 0.02129 0.02130 0.02136 0.02138 Eigenvalues --- 0.02139 0.02142 0.02142 0.02147 0.02149 Eigenvalues --- 0.02150 0.02150 0.02151 0.02151 0.02154 Eigenvalues --- 0.02155 0.02157 0.02157 0.02159 0.02164 Eigenvalues --- 0.02179 0.02631 0.03534 0.03801 0.04259 Eigenvalues --- 0.05026 0.05191 0.05376 0.05609 0.05672 Eigenvalues --- 0.05776 0.06325 0.06886 0.08138 0.08959 Eigenvalues --- 0.09014 0.11289 0.12180 0.13631 0.13983 Eigenvalues --- 0.14457 0.15859 0.15994 0.15997 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 0.16001 0.16018 0.16054 0.16217 Eigenvalues --- 0.18620 0.19616 0.21898 0.21933 0.21995 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22004 Eigenvalues --- 0.22014 0.22034 0.22762 0.23461 0.23471 Eigenvalues --- 0.23487 0.23581 0.24776 0.24983 0.24992 Eigenvalues --- 0.25007 0.25173 0.25654 0.27010 0.28939 Eigenvalues --- 0.30522 0.30711 0.31549 0.33664 0.33967 Eigenvalues --- 0.34174 0.34211 0.34235 0.34242 0.34290 Eigenvalues --- 0.34981 0.35035 0.35094 0.35130 0.35141 Eigenvalues --- 0.35148 0.35157 0.35160 0.35173 0.35184 Eigenvalues --- 0.35189 0.35196 0.35201 0.35231 0.35321 Eigenvalues --- 0.35340 0.35391 0.35421 0.35422 0.35529 Eigenvalues --- 0.35717 0.36784 0.39478 0.41496 0.41598 Eigenvalues --- 0.41652 0.41736 0.41796 0.41859 0.41877 Eigenvalues --- 0.42006 0.45100 0.45201 0.45531 0.45706 Eigenvalues --- 0.45753 0.45838 0.46028 0.46169 0.46242 Eigenvalues --- 0.46310 0.46341 0.46391 0.46507 0.46528 Eigenvalues --- 0.46650 0.50605 0.53101 0.96746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.08743260D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87103 0.31151 0.48848 -0.23510 -0.43592 Iteration 1 RMS(Cart)= 0.00825958 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11560 0.00049 -0.00665 0.00378 -0.00288 3.11272 R2 4.08509 0.00028 0.00262 0.00203 0.00466 4.08974 R3 3.47456 -0.00004 -0.00064 0.00018 -0.00046 3.47409 R4 3.59213 0.00001 0.00133 -0.00191 -0.00058 3.59155 R5 3.50476 0.00005 0.00008 -0.00046 -0.00038 3.50438 R6 2.76356 0.00020 0.00080 0.00046 0.00125 2.76482 R7 2.86317 -0.00007 -0.00052 0.00027 -0.00024 2.86292 R8 2.85654 -0.00004 0.00014 -0.00031 -0.00017 2.85638 R9 2.06820 -0.00003 0.00018 -0.00027 -0.00009 2.06811 R10 2.77858 -0.00017 -0.00029 -0.00044 -0.00073 2.77785 R11 2.04867 -0.00004 0.00028 -0.00037 -0.00009 2.04858 R12 2.28727 0.00038 0.00023 0.00007 0.00030 2.28757 R13 2.58794 0.00015 0.00011 -0.00002 0.00009 2.58803 R14 2.72751 -0.00016 0.00030 -0.00030 0.00000 2.72751 R15 2.86131 0.00004 -0.00005 0.00005 0.00000 2.86131 R16 2.06263 -0.00002 0.00020 -0.00018 0.00002 2.06266 R17 2.06295 0.00000 0.00017 -0.00011 0.00005 2.06300 R18 2.06353 -0.00000 0.00013 -0.00009 0.00004 2.06358 R19 2.06319 -0.00000 0.00016 -0.00013 0.00004 2.06323 R20 2.06482 -0.00005 0.00035 -0.00029 0.00006 2.06488 R21 2.63874 -0.00005 0.00080 -0.00074 0.00007 2.63881 R22 2.62955 -0.00005 0.00066 -0.00071 -0.00005 2.62950 R23 2.62299 -0.00009 0.00089 -0.00083 0.00006 2.62305 R24 2.05079 -0.00004 0.00045 -0.00042 0.00003 2.05081 R25 2.63158 -0.00008 0.00087 -0.00087 -0.00000 2.63158 R26 2.04816 -0.00003 0.00037 -0.00035 0.00002 2.04819 R27 2.62526 -0.00008 0.00086 -0.00081 0.00005 2.62531 R28 2.04769 -0.00003 0.00037 -0.00035 0.00002 2.04771 R29 2.63159 -0.00007 0.00076 -0.00078 -0.00002 2.63157 R30 2.04842 -0.00002 0.00036 -0.00034 0.00002 2.04844 R31 2.04409 -0.00003 0.00038 -0.00036 0.00002 2.04411 R32 2.63879 -0.00009 0.00084 -0.00078 0.00006 2.63885 R33 2.63756 -0.00010 0.00071 -0.00072 -0.00001 2.63755 R34 2.62462 -0.00008 0.00085 -0.00085 0.00000 2.62462 R35 2.04574 -0.00001 0.00047 -0.00044 0.00003 2.04577 R36 2.62822 -0.00007 0.00094 -0.00090 0.00004 2.62827 R37 2.04711 -0.00002 0.00039 -0.00037 0.00002 2.04713 R38 2.62732 -0.00005 0.00082 -0.00078 0.00003 2.62735 R39 2.04759 -0.00003 0.00036 -0.00034 0.00002 2.04760 R40 2.63066 -0.00012 0.00088 -0.00089 -0.00001 2.63066 R41 2.04821 -0.00003 0.00037 -0.00035 0.00002 2.04823 R42 2.04404 0.00004 0.00034 -0.00026 0.00008 2.04412 R43 2.64396 -0.00007 0.00064 -0.00078 -0.00014 2.64382 R44 2.64479 0.00005 0.00079 -0.00071 0.00008 2.64487 R45 2.63388 -0.00003 0.00091 -0.00078 0.00013 2.63400 R46 2.04114 -0.00006 0.00049 -0.00042 0.00007 2.04122 R47 2.62501 -0.00016 0.00086 -0.00091 -0.00005 2.62496 R48 2.04870 -0.00003 0.00039 -0.00037 0.00002 2.04872 R49 2.62990 -0.00008 0.00093 -0.00081 0.00011 2.63002 R50 2.04806 -0.00002 0.00037 -0.00034 0.00002 2.04808 R51 2.62581 -0.00014 0.00084 -0.00091 -0.00007 2.62574 R52 2.04834 -0.00003 0.00039 -0.00038 0.00002 2.04836 R53 2.04715 -0.00009 0.00048 -0.00044 0.00004 2.04719 R54 2.64043 0.00004 0.00083 -0.00076 0.00007 2.64050 R55 2.64657 -0.00008 0.00072 -0.00077 -0.00004 2.64653 R56 2.63080 -0.00010 0.00092 -0.00089 0.00003 2.63082 R57 2.04326 -0.00011 0.00037 -0.00035 0.00002 2.04328 R58 2.62456 -0.00008 0.00091 -0.00087 0.00004 2.62460 R59 2.04757 -0.00003 0.00037 -0.00035 0.00002 2.04759 R60 2.63131 -0.00012 0.00091 -0.00087 0.00003 2.63135 R61 2.04776 -0.00003 0.00037 -0.00035 0.00002 2.04779 R62 2.62452 -0.00008 0.00082 -0.00081 0.00001 2.62453 R63 2.04776 -0.00002 0.00036 -0.00035 0.00002 2.04777 R64 2.04487 -0.00001 0.00049 -0.00041 0.00008 2.04495 A1 1.26138 -0.00007 0.00053 -0.00058 -0.00007 1.26131 A2 2.09768 0.00009 -0.00114 0.00142 0.00027 2.09795 A3 1.56863 0.00004 0.00217 -0.00049 0.00170 1.57033 A4 2.18239 -0.00013 -0.00170 -0.00058 -0.00229 2.18010 A5 1.65785 -0.00003 -0.00285 0.00132 -0.00151 1.65634 A6 2.82790 -0.00002 0.00272 -0.00098 0.00172 2.82963 A7 1.60523 -0.00015 -0.00244 0.00079 -0.00163 1.60360 A8 1.67333 0.00005 0.00105 -0.00105 -0.00001 1.67332 A9 1.97678 -0.00002 0.00186 -0.00050 0.00133 1.97811 A10 1.68986 0.00016 0.00073 0.00019 0.00094 1.69080 A11 1.82865 -0.00009 0.00094 -0.00028 0.00064 1.82930 A12 1.74923 0.00007 0.00014 0.00052 0.00065 1.74988 A13 1.94645 -0.00010 -0.00051 0.00002 -0.00046 1.94599 A14 1.84873 -0.00001 -0.00003 -0.00069 -0.00074 1.84799 A15 2.12480 0.00003 -0.00075 0.00071 -0.00005 2.12475 A16 1.90186 -0.00004 0.00018 -0.00018 0.00002 1.90188 A17 1.87410 0.00004 0.00096 -0.00053 0.00043 1.87454 A18 1.43572 0.00009 -0.00202 0.00048 -0.00154 1.43419 A19 2.04152 -0.00018 -0.00038 -0.00030 -0.00073 2.04079 A20 1.92337 0.00006 -0.00009 0.00078 0.00072 1.92409 A21 2.10309 0.00004 -0.00104 0.00093 -0.00011 2.10299 A22 1.97372 -0.00004 0.00065 -0.00027 0.00038 1.97410 A23 1.93502 0.00004 0.00191 -0.00114 0.00077 1.93579 A24 2.22132 0.00011 -0.00035 0.00073 -0.00001 2.22131 A25 1.93072 -0.00002 0.00017 0.00026 0.00004 1.93075 A26 2.13003 -0.00009 0.00143 -0.00107 -0.00003 2.13000 A27 2.01841 0.00010 -0.00059 0.00058 -0.00002 2.01839 A28 1.88140 -0.00005 0.00004 -0.00009 -0.00006 1.88135 A29 1.89886 0.00003 -0.00068 0.00074 0.00006 1.89892 A30 1.89968 0.00001 0.00007 -0.00007 -0.00000 1.89968 A31 1.95116 0.00001 0.00017 -0.00012 0.00005 1.95121 A32 1.95339 0.00001 0.00027 -0.00029 -0.00002 1.95337 A33 1.87831 -0.00001 0.00011 -0.00014 -0.00003 1.87828 A34 1.94045 -0.00002 0.00034 -0.00036 -0.00002 1.94043 A35 1.93888 -0.00002 0.00046 -0.00044 0.00002 1.93890 A36 1.91511 0.00002 -0.00050 0.00055 0.00005 1.91516 A37 1.89183 0.00001 0.00007 -0.00012 -0.00005 1.89178 A38 1.88717 0.00001 -0.00017 0.00018 0.00001 1.88718 A39 1.88886 0.00001 -0.00022 0.00021 -0.00000 1.88886 A40 2.07020 0.00004 -0.00087 0.00038 -0.00049 2.06971 A41 2.13735 -0.00005 0.00104 -0.00052 0.00051 2.13787 A42 2.07406 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-0.00011 -0.00023 -3.13929 D150 -0.00219 0.00000 0.00001 0.00001 0.00002 -0.00218 D151 3.10240 -0.00000 -0.00098 0.00056 -0.00042 3.10198 D152 -0.04216 0.00002 -0.00137 0.00102 -0.00034 -0.04250 D153 0.00220 -0.00000 0.00017 -0.00022 -0.00005 0.00215 D154 3.14082 0.00002 -0.00022 0.00024 0.00002 3.14085 D155 -3.13685 -0.00001 0.00077 -0.00066 0.00010 -3.13675 D156 -0.01301 0.00004 -0.00052 0.00065 0.00014 -0.01287 D157 -0.03692 -0.00001 -0.00039 0.00010 -0.00028 -0.03720 D158 3.08693 0.00004 -0.00167 0.00142 -0.00025 3.08668 D159 0.02802 0.00000 0.00005 0.00026 0.00031 0.02833 D160 -3.12436 0.00001 0.00009 0.00013 0.00022 -3.12414 D161 -3.11063 -0.00002 0.00044 -0.00020 0.00024 -3.11040 D162 0.02017 -0.00001 0.00047 -0.00032 0.00015 0.02032 D163 -0.02357 -0.00000 -0.00007 -0.00017 -0.00024 -0.02381 D164 3.12648 -0.00000 0.00006 -0.00025 -0.00018 3.12630 D165 3.12889 -0.00001 -0.00011 -0.00004 -0.00015 3.12874 D166 -0.00424 -0.00001 0.00003 -0.00012 -0.00009 -0.00434 D167 -0.01105 -0.00000 -0.00013 0.00004 -0.00009 -0.01114 D168 -3.13261 -0.00001 0.00030 -0.00035 -0.00006 -3.13266 D169 3.12209 -0.00000 -0.00027 0.00012 -0.00015 3.12194 D170 0.00053 -0.00001 0.00016 -0.00027 -0.00011 0.00042 D171 0.04168 0.00001 0.00037 -0.00002 0.00035 0.04204 D172 -3.08239 -0.00004 0.00163 -0.00131 0.00032 -3.08207 D173 -3.11982 0.00002 -0.00006 0.00037 0.00032 -3.11951 D174 0.03929 -0.00003 0.00121 -0.00092 0.00029 0.03958 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.046986 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-8.053312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.782874 -0.270035 -0.237870 2 8 0 -0.126071 -1.523583 -0.799693 3 6 0 -1.271507 -0.891090 -1.454315 4 6 0 -1.033717 0.556275 -1.075111 5 6 0 -1.942663 1.242952 -0.146071 6 8 0 -2.666079 0.735397 0.681238 7 8 0 -1.834448 2.601506 -0.281071 8 6 0 -2.615839 3.385507 0.645208 9 6 0 -2.380474 4.847137 0.327610 10 1 0 -1.327314 5.111440 0.443622 11 1 0 -2.683644 5.080773 -0.694915 12 1 0 -2.964582 5.471237 1.008256 13 1 0 -3.667029 3.111706 0.538301 14 1 0 -2.311170 3.135484 1.663274 15 1 0 -0.801690 1.186448 -1.926134 16 6 0 -2.563266 -1.599639 -1.116621 17 6 0 -3.731270 -1.209289 -1.774894 18 6 0 -4.933456 -1.859859 -1.533608 19 6 0 -4.985133 -2.921335 -0.633691 20 6 0 -3.823883 -3.324109 0.013838 21 6 0 -2.618884 -2.669615 -0.228784 22 1 0 -1.716400 -2.995057 0.270889 23 1 0 -3.851446 -4.153328 0.711448 24 1 0 -5.922539 -3.430537 -0.443489 25 1 0 -5.832016 -1.538488 -2.047465 26 1 0 -3.701832 -0.382063 -2.476736 27 1 0 -1.104795 -1.009169 -2.529475 28 6 0 0.495093 0.397023 1.450907 29 6 0 -0.223188 -0.404859 2.340311 30 6 0 -0.470857 0.029175 3.636186 31 6 0 -0.000479 1.266651 4.062539 32 6 0 0.715870 2.069458 3.181984 33 6 0 0.960212 1.640979 1.880216 34 1 0 1.527299 2.278124 1.214982 35 1 0 1.092689 3.032609 3.506224 36 1 0 -0.191607 1.603418 5.074531 37 1 0 -1.038106 -0.600418 4.310996 38 1 0 -0.598768 -1.368933 2.021762 39 6 0 2.151527 -1.489030 0.265110 40 6 0 2.209252 -2.815268 -0.176593 41 6 0 3.258082 -3.653136 0.198589 42 6 0 4.273878 -3.182759 1.021031 43 6 0 4.232712 -1.865397 1.468038 44 6 0 3.183798 -1.034504 1.093795 45 1 0 3.175393 -0.015819 1.462317 46 1 0 5.016191 -1.484145 2.112820 47 1 0 5.088390 -3.834858 1.314213 48 1 0 3.275166 -4.677754 -0.155270 49 1 0 1.428665 -3.200792 -0.815977 50 6 0 1.841081 0.829457 -1.291557 51 6 0 2.921839 0.299690 -2.001306 52 6 0 3.691877 1.110126 -2.830990 53 6 0 3.414166 2.466807 -2.937207 54 6 0 2.342516 3.006189 -2.230420 55 6 0 1.547748 2.191385 -1.434604 56 1 0 0.687032 2.619957 -0.938095 57 1 0 2.112064 4.061837 -2.312665 58 1 0 4.022244 3.100490 -3.572003 59 1 0 4.515739 0.676585 -3.385380 60 1 0 3.171529 -0.748313 -1.909300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1487657 0.1136839 0.0965226 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.0964065105 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.83D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001071 -0.000306 -0.000779 Ang= 0.16 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75761882 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000785268 -0.000159062 -0.001309577 2 8 0.000077633 0.000251791 0.000942149 3 6 0.000194419 -0.000044542 -0.000110319 4 6 0.000367399 0.000069218 0.000370298 5 6 -0.000393992 0.000399415 -0.000018214 6 8 0.000072759 -0.000283815 0.000095900 7 8 0.000183045 -0.000209839 -0.000193795 8 6 -0.000107979 0.000155962 0.000128276 9 6 0.000081395 -0.000057287 -0.000078053 10 1 -0.000003407 0.000006676 0.000025643 11 1 -0.000025161 0.000004439 0.000004827 12 1 -0.000027065 0.000053913 0.000020749 13 1 -0.000011836 -0.000004685 -0.000036163 14 1 0.000009394 0.000001908 0.000002155 15 1 0.000051893 -0.000052436 0.000002160 16 6 0.000083096 0.000010726 0.000026672 17 6 0.000027017 -0.000074103 0.000046732 18 6 -0.000075615 0.000016904 -0.000027406 19 6 -0.000026240 0.000047711 -0.000037702 20 6 0.000072487 0.000035717 -0.000002737 21 6 -0.000047831 -0.000018304 0.000046911 22 1 0.000053389 -0.000001292 -0.000028018 23 1 0.000025052 0.000015305 -0.000012817 24 1 -0.000008579 0.000016155 -0.000032531 25 1 -0.000033714 0.000002683 -0.000014522 26 1 -0.000042109 -0.000045746 -0.000006535 27 1 -0.000062463 -0.000011521 -0.000033475 28 6 0.000027001 -0.000190048 -0.000083370 29 6 0.000030874 -0.000039414 -0.000001696 30 6 0.000034269 0.000060832 -0.000078843 31 6 -0.000022232 0.000056699 0.000055820 32 6 -0.000044894 0.000027860 0.000066546 33 6 0.000040500 -0.000041110 -0.000069199 34 1 -0.000004749 -0.000005667 0.000060938 35 1 -0.000005040 0.000000323 0.000036261 36 1 0.000013717 0.000031030 0.000021672 37 1 -0.000001387 0.000029158 -0.000019543 38 1 0.000022375 0.000024464 -0.000016548 39 6 0.000116623 0.000027531 0.000180166 40 6 -0.000103947 -0.000046082 0.000040919 41 6 -0.000028733 -0.000043572 -0.000108483 42 6 0.000094753 0.000008164 0.000070407 43 6 0.000112948 -0.000024295 0.000036387 44 6 -0.000147707 -0.000043834 -0.000091337 45 1 -0.000000485 0.000038535 0.000060985 46 1 0.000004438 0.000014713 0.000038490 47 1 0.000033787 -0.000008025 -0.000003345 48 1 0.000005958 -0.000011671 -0.000042281 49 1 -0.000001630 0.000030369 -0.000114627 50 6 0.000222659 0.000020104 0.000027896 51 6 -0.000018206 0.000103491 0.000013384 52 6 0.000019631 -0.000080293 0.000012070 53 6 0.000008743 -0.000085783 0.000031028 54 6 -0.000084677 0.000032127 0.000061009 55 6 0.000037528 0.000059771 -0.000028964 56 1 -0.000062541 0.000003798 0.000048636 57 1 -0.000025995 0.000008445 0.000020303 58 1 -0.000010504 -0.000030211 0.000019407 59 1 0.000028201 -0.000022520 -0.000011153 60 1 0.000061004 -0.000030780 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309577 RMS 0.000160968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836180 RMS 0.000072799 Search for a local minimum. Step number 7 out of a maximum of 359 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= -6.08D-06 DEPred=-8.05D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 6.5547D-01 1.1688D-01 Trust test= 7.55D-01 RLast= 3.90D-02 DXMaxT set to 3.90D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00419 0.00526 0.00547 0.00558 Eigenvalues --- 0.00728 0.00882 0.01049 0.01141 0.01202 Eigenvalues --- 0.01319 0.01423 0.01479 0.02017 0.02048 Eigenvalues --- 0.02060 0.02062 0.02084 0.02091 0.02093 Eigenvalues --- 0.02096 0.02108 0.02116 0.02117 0.02122 Eigenvalues --- 0.02129 0.02129 0.02135 0.02138 0.02139 Eigenvalues --- 0.02141 0.02142 0.02143 0.02148 0.02150 Eigenvalues --- 0.02150 0.02150 0.02150 0.02151 0.02153 Eigenvalues --- 0.02155 0.02157 0.02158 0.02159 0.02164 Eigenvalues --- 0.02218 0.02639 0.03335 0.03574 0.04253 Eigenvalues --- 0.05029 0.05142 0.05360 0.05604 0.05670 Eigenvalues --- 0.05776 0.06276 0.06904 0.08093 0.08961 Eigenvalues --- 0.08984 0.11288 0.12300 0.13631 0.14040 Eigenvalues --- 0.14416 0.15864 0.15970 0.15994 0.15997 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 --- 0.16001 0.16002 0.16011 0.16039 0.16161 Eigenvalues --- 0.18617 0.19633 0.21895 0.21923 0.21995 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22025 0.22041 0.22881 0.23454 0.23467 Eigenvalues --- 0.23516 0.23632 0.24738 0.24954 0.24994 Eigenvalues --- 0.25058 0.25121 0.25990 0.27146 0.29355 Eigenvalues --- 0.30510 0.30810 0.32478 0.33255 0.33950 Eigenvalues --- 0.34172 0.34214 0.34236 0.34248 0.34337 Eigenvalues --- 0.34969 0.35035 0.35064 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35172 0.35184 Eigenvalues --- 0.35189 0.35196 0.35201 0.35231 0.35310 Eigenvalues --- 0.35338 0.35399 0.35416 0.35434 0.35657 Eigenvalues --- 0.35775 0.37113 0.39484 0.41574 0.41600 Eigenvalues --- 0.41648 0.41755 0.41800 0.41877 0.41954 Eigenvalues --- 0.42007 0.45095 0.45199 0.45537 0.45721 Eigenvalues --- 0.45753 0.45840 0.46036 0.46173 0.46241 Eigenvalues --- 0.46310 0.46342 0.46393 0.46509 0.46526 Eigenvalues --- 0.46651 0.50591 0.53403 0.96225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.02509650D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19442 -0.21180 0.11654 0.04161 -0.05342 RFO-DIIS coefs: -0.08735 Iteration 1 RMS(Cart)= 0.00602837 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11272 0.00084 -0.00246 0.00258 0.00012 3.11284 R2 4.08974 0.00026 0.00215 0.00232 0.00447 4.09422 R3 3.47409 0.00005 -0.00027 0.00027 -0.00000 3.47409 R4 3.59155 -0.00009 0.00004 -0.00085 -0.00080 3.59074 R5 3.50438 -0.00009 -0.00010 -0.00045 -0.00056 3.50382 R6 2.76482 0.00012 0.00060 0.00044 0.00104 2.76586 R7 2.86292 -0.00008 -0.00015 -0.00029 -0.00043 2.86249 R8 2.85638 -0.00003 0.00001 -0.00011 -0.00010 2.85627 R9 2.06811 -0.00003 0.00003 -0.00011 -0.00007 2.06804 R10 2.77785 -0.00015 -0.00026 -0.00040 -0.00067 2.77718 R11 2.04858 -0.00002 0.00006 -0.00008 -0.00002 2.04856 R12 2.28757 0.00029 0.00016 0.00030 0.00046 2.28803 R13 2.58803 0.00015 0.00005 0.00023 0.00028 2.58831 R14 2.72751 -0.00019 0.00009 -0.00042 -0.00033 2.72718 R15 2.86131 0.00004 0.00001 0.00014 0.00014 2.86146 R16 2.06266 -0.00003 0.00008 -0.00007 0.00001 2.06267 R17 2.06300 -0.00001 0.00008 -0.00000 0.00007 2.06307 R18 2.06358 -0.00001 0.00007 -0.00001 0.00006 2.06363 R19 2.06323 -0.00001 0.00007 -0.00002 0.00005 2.06328 R20 2.06488 -0.00006 0.00013 -0.00016 -0.00003 2.06484 R21 2.63881 -0.00007 0.00024 -0.00024 0.00000 2.63881 R22 2.62950 -0.00004 0.00017 -0.00019 -0.00002 2.62949 R23 2.62305 -0.00011 0.00026 -0.00032 -0.00006 2.62299 R24 2.05081 -0.00005 0.00014 -0.00018 -0.00004 2.05077 R25 2.63158 -0.00009 0.00023 -0.00030 -0.00007 2.63151 R26 2.04819 -0.00004 0.00012 -0.00012 -0.00001 2.04818 R27 2.62531 -0.00010 0.00025 -0.00030 -0.00005 2.62525 R28 2.04771 -0.00004 0.00012 -0.00012 -0.00001 2.04771 R29 2.63157 -0.00008 0.00020 -0.00026 -0.00006 2.63151 R30 2.04844 -0.00003 0.00011 -0.00011 -0.00000 2.04843 R31 2.04411 -0.00004 0.00011 -0.00013 -0.00002 2.04409 R32 2.63885 -0.00010 0.00026 -0.00028 -0.00002 2.63883 R33 2.63755 -0.00007 0.00021 -0.00021 -0.00001 2.63754 R34 2.62462 -0.00010 0.00023 -0.00030 -0.00007 2.62455 R35 2.04577 -0.00002 0.00014 -0.00012 0.00002 2.04579 R36 2.62827 -0.00011 0.00026 -0.00034 -0.00007 2.62819 R37 2.04713 -0.00003 0.00012 -0.00013 -0.00001 2.04713 R38 2.62735 -0.00008 0.00023 -0.00026 -0.00003 2.62733 R39 2.04760 -0.00004 0.00011 -0.00013 -0.00001 2.04759 R40 2.63066 -0.00013 0.00024 -0.00036 -0.00011 2.63054 R41 2.04823 -0.00004 0.00012 -0.00012 -0.00001 2.04822 R42 2.04412 -0.00004 0.00012 -0.00012 0.00000 2.04412 R43 2.64382 -0.00006 0.00014 -0.00024 -0.00010 2.64373 R44 2.64487 0.00001 0.00022 -0.00009 0.00013 2.64500 R45 2.63400 -0.00006 0.00028 -0.00023 0.00005 2.63405 R46 2.04122 -0.00010 0.00015 -0.00024 -0.00009 2.04113 R47 2.62496 -0.00016 0.00023 -0.00041 -0.00018 2.62477 R48 2.04872 -0.00004 0.00012 -0.00014 -0.00002 2.04870 R49 2.63002 -0.00008 0.00029 -0.00028 0.00001 2.63003 R50 2.04808 -0.00003 0.00012 -0.00012 -0.00000 2.04808 R51 2.62574 -0.00017 0.00021 -0.00043 -0.00023 2.62551 R52 2.04836 -0.00004 0.00012 -0.00013 -0.00001 2.04834 R53 2.04719 -0.00006 0.00018 -0.00020 -0.00002 2.04717 R54 2.64050 -0.00005 0.00023 -0.00022 0.00001 2.64052 R55 2.64653 -0.00012 0.00020 -0.00032 -0.00012 2.64641 R56 2.63082 -0.00013 0.00026 -0.00037 -0.00011 2.63071 R57 2.04328 -0.00005 0.00014 -0.00014 -0.00000 2.04328 R58 2.62460 -0.00008 0.00026 -0.00028 -0.00002 2.62458 R59 2.04759 -0.00004 0.00012 -0.00012 -0.00001 2.04758 R60 2.63135 -0.00012 0.00026 -0.00034 -0.00008 2.63127 R61 2.04779 -0.00004 0.00012 -0.00013 -0.00001 2.04777 R62 2.62453 -0.00010 0.00023 -0.00030 -0.00007 2.62446 R63 2.04777 -0.00003 0.00011 -0.00012 -0.00001 2.04777 R64 2.04495 -0.00004 0.00015 -0.00015 0.00000 2.04495 A1 1.26131 -0.00011 0.00012 -0.00069 -0.00058 1.26073 A2 2.09795 0.00009 -0.00017 0.00107 0.00089 2.09884 A3 1.57033 0.00008 0.00107 0.00048 0.00156 1.57189 A4 2.18010 -0.00018 -0.00106 -0.00172 -0.00279 2.17731 A5 1.65634 0.00006 -0.00086 -0.00031 -0.00116 1.65518 A6 2.82963 -0.00003 0.00121 -0.00010 0.00111 2.83073 A7 1.60360 -0.00010 -0.00096 -0.00051 -0.00147 1.60213 A8 1.67332 -0.00004 0.00005 -0.00014 -0.00009 1.67323 A9 1.97811 0.00006 0.00089 0.00031 0.00118 1.97930 A10 1.69080 0.00010 0.00020 0.00102 0.00122 1.69203 A11 1.82930 -0.00014 0.00042 0.00001 0.00043 1.82972 A12 1.74988 0.00011 0.00026 0.00042 0.00068 1.75056 A13 1.94599 -0.00010 -0.00025 -0.00025 -0.00050 1.94549 A14 1.84799 -0.00002 -0.00022 -0.00052 -0.00074 1.84725 A15 2.12475 0.00000 -0.00021 0.00019 -0.00003 2.12472 A16 1.90188 -0.00005 0.00003 -0.00004 -0.00001 1.90188 A17 1.87454 0.00004 0.00035 0.00010 0.00045 1.87499 A18 1.43419 0.00015 -0.00099 0.00031 -0.00068 1.43351 A19 2.04079 -0.00018 -0.00016 -0.00126 -0.00143 2.03936 A20 1.92409 0.00003 0.00020 0.00057 0.00078 1.92486 A21 2.10299 0.00000 -0.00037 0.00049 0.00012 2.10311 A22 1.97410 -0.00004 0.00026 0.00031 0.00056 1.97466 A23 1.93579 0.00005 0.00068 -0.00030 0.00038 1.93617 A24 2.22131 0.00011 -0.00010 0.00050 0.00031 2.22162 A25 1.93075 -0.00000 0.00005 0.00004 0.00000 1.93076 A26 2.13000 -0.00011 0.00033 -0.00057 -0.00032 2.12968 A27 2.01839 0.00009 -0.00018 0.00035 0.00018 2.01856 A28 1.88135 -0.00005 -0.00001 -0.00018 -0.00018 1.88116 A29 1.89892 0.00003 -0.00013 0.00037 0.00023 1.89915 A30 1.89968 0.00002 0.00002 0.00004 0.00006 1.89974 A31 1.95121 0.00000 0.00005 -0.00004 0.00001 1.95122 A32 1.95337 0.00001 0.00005 -0.00009 -0.00003 1.95333 A33 1.87828 -0.00001 0.00001 -0.00009 -0.00008 1.87820 A34 1.94043 -0.00002 0.00007 -0.00023 -0.00016 1.94027 A35 1.93890 -0.00002 0.00011 -0.00023 -0.00012 1.93878 A36 1.91516 0.00002 -0.00009 0.00031 0.00022 1.91538 A37 1.89178 0.00001 -0.00000 -0.00012 -0.00012 1.89166 A38 1.88718 0.00001 -0.00004 0.00014 0.00010 1.88728 A39 1.88886 0.00001 -0.00005 0.00015 0.00009 1.88895 A40 2.06971 0.00008 -0.00037 0.00028 -0.00009 2.06962 A41 2.13787 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0.00000 -0.00005 -0.00002 -0.00007 3.13489 D149 -3.13929 -0.00000 -0.00008 -0.00016 -0.00024 -3.13953 D150 -0.00218 -0.00000 -0.00007 -0.00003 -0.00010 -0.00228 D151 3.10198 -0.00000 -0.00030 -0.00040 -0.00071 3.10128 D152 -0.04250 -0.00000 -0.00038 -0.00031 -0.00069 -0.04319 D153 0.00215 0.00002 -0.00008 0.00086 0.00078 0.00293 D154 3.14085 0.00002 -0.00015 0.00095 0.00080 -3.14154 D155 -3.13675 0.00001 0.00016 0.00056 0.00072 -3.13603 D156 -0.01287 0.00001 -0.00019 0.00062 0.00043 -0.01244 D157 -0.03720 -0.00001 -0.00007 -0.00072 -0.00080 -0.03800 D158 3.08668 -0.00001 -0.00043 -0.00067 -0.00109 3.08559 D159 0.02833 -0.00001 0.00015 -0.00038 -0.00023 0.02810 D160 -3.12414 -0.00000 0.00011 -0.00022 -0.00010 -3.12425 D161 -3.11040 -0.00001 0.00022 -0.00047 -0.00024 -3.11064 D162 0.02032 -0.00001 0.00019 -0.00031 -0.00012 0.02019 D163 -0.02381 -0.00000 -0.00007 -0.00026 -0.00033 -0.02414 D164 3.12630 0.00000 -0.00005 0.00005 -0.00000 3.12629 D165 3.12874 -0.00001 -0.00003 -0.00042 -0.00045 3.12829 D166 -0.00434 -0.00000 -0.00001 -0.00011 -0.00013 -0.00446 D167 -0.01114 0.00001 -0.00009 0.00039 0.00031 -0.01084 D168 -3.13266 0.00001 0.00003 0.00035 0.00038 -3.13228 D169 3.12194 0.00000 -0.00010 0.00009 -0.00001 3.12193 D170 0.00042 0.00000 0.00001 0.00004 0.00006 0.00048 D171 0.04204 -0.00000 0.00016 0.00010 0.00026 0.04229 D172 -3.08207 0.00000 0.00051 0.00005 0.00056 -3.08151 D173 -3.11951 -0.00000 0.00004 0.00014 0.00018 -3.11932 D174 0.03958 0.00000 0.00039 0.00009 0.00049 0.04006 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.029418 0.001800 NO RMS Displacement 0.006030 0.001200 NO Predicted change in Energy=-4.788498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.784196 -0.270444 -0.237239 2 8 0 -0.125625 -1.524183 -0.797402 3 6 0 -1.271445 -0.892130 -1.453007 4 6 0 -1.035094 0.555556 -1.075045 5 6 0 -1.942695 1.241219 -0.144501 6 8 0 -2.664864 0.733189 0.683964 7 8 0 -1.835220 2.600033 -0.278967 8 6 0 -2.614790 3.383353 0.649146 9 6 0 -2.380590 4.845170 0.331187 10 1 0 -1.327134 5.109550 0.444582 11 1 0 -2.686171 5.078714 -0.690669 12 1 0 -2.963130 5.469188 1.013222 13 1 0 -3.666159 3.109255 0.544726 14 1 0 -2.307692 3.133316 1.666520 15 1 0 -0.804488 1.185902 -1.926310 16 6 0 -2.562665 -1.601455 -1.115127 17 6 0 -3.730868 -1.212041 -1.773605 18 6 0 -4.932568 -1.863453 -1.532352 19 6 0 -4.983620 -2.924592 -0.632060 20 6 0 -3.822269 -3.326133 0.015994 21 6 0 -2.617701 -2.670931 -0.226662 22 1 0 -1.715117 -2.995133 0.273615 23 1 0 -3.849443 -4.154890 0.714167 24 1 0 -5.920713 -3.434306 -0.441702 25 1 0 -5.831267 -1.542895 -2.046466 26 1 0 -3.701812 -0.384957 -2.475596 27 1 0 -1.103637 -1.011124 -2.527855 28 6 0 0.496859 0.401342 1.449738 29 6 0 -0.221108 -0.398159 2.341522 30 6 0 -0.468152 0.039456 3.636271 31 6 0 0.002372 1.278075 4.058999 32 6 0 0.718124 2.078608 3.175914 33 6 0 0.961673 1.646733 1.875184 34 1 0 1.528130 2.282082 1.207699 35 1 0 1.094890 3.042732 3.497292 36 1 0 -0.188426 1.617640 5.070112 37 1 0 -1.034981 -0.588341 4.313100 38 1 0 -0.596723 -1.363115 2.025659 39 6 0 2.153147 -1.487204 0.268727 40 6 0 2.209002 -2.816312 -0.164344 41 6 0 3.257468 -3.652711 0.215209 42 6 0 4.274573 -3.177890 1.033304 43 6 0 4.235280 -1.857579 1.471717 44 6 0 3.186783 -1.028224 1.093359 45 1 0 3.179552 -0.007113 1.455103 46 1 0 5.019997 -1.472957 2.112968 47 1 0 5.088853 -3.828793 1.329763 48 1 0 3.273330 -4.679623 -0.131963 49 1 0 1.427493 -3.204838 -0.800697 50 6 0 1.839144 0.826009 -1.296826 51 6 0 2.915634 0.292991 -2.010629 52 6 0 3.682942 1.100575 -2.845510 53 6 0 3.406654 2.457421 -2.953192 54 6 0 2.338886 2.999797 -2.242910 55 6 0 1.546625 2.187845 -1.441763 56 1 0 0.688269 2.618107 -0.942631 57 1 0 2.109431 4.055546 -2.326594 58 1 0 4.012699 3.088899 -3.592106 59 1 0 4.503537 0.664756 -3.402943 60 1 0 3.163856 -0.755268 -1.917598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486841 0.1136626 0.0965923 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1390907900 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.85D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001065 -0.000359 -0.000142 Ang= 0.13 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75762494 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000505103 -0.000118306 -0.001096529 2 8 0.000032499 0.000235880 0.000719716 3 6 0.000002589 -0.000027763 -0.000204364 4 6 0.000316062 0.000003558 0.000393919 5 6 -0.000278997 0.000146859 0.000074816 6 8 0.000070395 -0.000039626 0.000000996 7 8 0.000114617 -0.000150280 -0.000140615 8 6 -0.000083215 0.000110503 0.000084650 9 6 0.000054455 -0.000031216 -0.000058689 10 1 0.000010072 -0.000007511 0.000029823 11 1 -0.000026786 -0.000011704 -0.000001195 12 1 -0.000025486 0.000046048 0.000021922 13 1 -0.000010526 0.000005605 -0.000031867 14 1 0.000024578 0.000012518 0.000002373 15 1 0.000015637 -0.000059050 0.000001431 16 6 0.000106146 0.000004259 0.000026915 17 6 -0.000008877 -0.000045324 0.000038678 18 6 -0.000041392 0.000017080 -0.000025378 19 6 -0.000019388 0.000017795 -0.000024045 20 6 0.000045945 0.000015070 0.000002617 21 6 -0.000040972 -0.000002291 0.000031527 22 1 0.000046132 -0.000001698 -0.000011549 23 1 0.000023898 0.000015550 -0.000009745 24 1 -0.000009302 0.000021017 -0.000024937 25 1 -0.000031160 -0.000000242 -0.000011739 26 1 -0.000027324 -0.000039103 -0.000001858 27 1 -0.000022355 -0.000019432 -0.000007918 28 6 0.000056847 -0.000142689 -0.000054005 29 6 -0.000004396 0.000007178 -0.000006492 30 6 0.000014718 0.000028181 -0.000054707 31 6 -0.000010717 0.000031054 0.000043474 32 6 -0.000010065 0.000024589 0.000042021 33 6 -0.000015005 0.000003776 -0.000057137 34 1 -0.000007444 -0.000022667 0.000044388 35 1 -0.000004340 -0.000003798 0.000033411 36 1 0.000001459 0.000029166 0.000016314 37 1 0.000006932 0.000025252 -0.000018271 38 1 0.000019371 0.000009143 -0.000022818 39 6 0.000103730 -0.000008880 0.000195222 40 6 -0.000050135 -0.000008316 0.000003797 41 6 0.000007535 -0.000020581 -0.000058883 42 6 0.000050142 0.000001764 0.000039416 43 6 0.000068045 -0.000008993 0.000018527 44 6 -0.000053776 -0.000004519 -0.000070230 45 1 -0.000019493 0.000028098 0.000043842 46 1 0.000010659 0.000010337 0.000032819 47 1 0.000032361 -0.000011532 -0.000000762 48 1 0.000014022 -0.000012595 -0.000032607 49 1 0.000002538 0.000013886 -0.000057976 50 6 0.000162939 0.000031877 0.000078828 51 6 -0.000027011 0.000006232 -0.000008037 52 6 0.000004718 -0.000042624 0.000015216 53 6 0.000008988 -0.000041803 0.000026590 54 6 -0.000053646 0.000005895 0.000041705 55 6 0.000005968 0.000023967 -0.000047948 56 1 -0.000052732 0.000024176 0.000013016 57 1 -0.000022455 0.000007793 0.000021752 58 1 -0.000011975 -0.000027895 0.000015867 59 1 0.000024238 -0.000022227 -0.000011162 60 1 0.000015843 -0.000031440 -0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096529 RMS 0.000124118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611694 RMS 0.000053623 Search for a local minimum. Step number 8 out of a maximum of 359 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= -6.11D-06 DEPred=-4.79D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 6.5547D-01 6.3235D-02 Trust test= 1.28D+00 RLast= 2.11D-02 DXMaxT set to 3.90D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00416 0.00526 0.00544 0.00559 Eigenvalues --- 0.00699 0.00931 0.01054 0.01140 0.01243 Eigenvalues --- 0.01332 0.01433 0.01485 0.01964 0.02054 Eigenvalues --- 0.02067 0.02073 0.02084 0.02093 0.02095 Eigenvalues --- 0.02098 0.02101 0.02116 0.02119 0.02124 Eigenvalues --- 0.02129 0.02130 0.02134 0.02137 0.02139 Eigenvalues --- 0.02140 0.02142 0.02143 0.02149 0.02150 Eigenvalues --- 0.02150 0.02151 0.02151 0.02153 0.02154 Eigenvalues --- 0.02156 0.02158 0.02159 0.02160 0.02165 Eigenvalues --- 0.02207 0.02671 0.03286 0.03561 0.04280 Eigenvalues --- 0.05185 0.05371 0.05525 0.05605 0.05682 Eigenvalues --- 0.05775 0.06175 0.07014 0.08026 0.08978 Eigenvalues --- 0.09109 0.11286 0.12360 0.13631 0.14118 Eigenvalues --- 0.14997 0.15878 0.15912 0.15996 0.15997 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 --- 0.16001 0.16009 0.16031 0.16070 0.16111 Eigenvalues --- 0.18588 0.19882 0.21898 0.21959 0.21994 Eigenvalues --- 0.21997 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22036 0.22128 0.22734 0.23337 0.23466 Eigenvalues --- 0.23539 0.23630 0.24415 0.24909 0.25006 Eigenvalues --- 0.25057 0.25355 0.26615 0.27816 0.29575 Eigenvalues --- 0.30369 0.30865 0.31210 0.33385 0.33939 Eigenvalues --- 0.34167 0.34214 0.34236 0.34254 0.34315 Eigenvalues --- 0.34881 0.35039 0.35088 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35172 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35229 0.35296 Eigenvalues --- 0.35338 0.35400 0.35419 0.35434 0.35689 Eigenvalues --- 0.35775 0.36408 0.39300 0.41544 0.41639 Eigenvalues --- 0.41677 0.41793 0.41807 0.41879 0.42001 Eigenvalues --- 0.42061 0.45086 0.45216 0.45538 0.45719 Eigenvalues --- 0.45755 0.45840 0.46040 0.46178 0.46251 Eigenvalues --- 0.46313 0.46349 0.46398 0.46487 0.46540 Eigenvalues --- 0.46650 0.50296 0.50978 0.97458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.08786488D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40696 -1.00316 -0.20859 -0.33854 -0.07286 RFO-DIIS coefs: 0.06733 0.14886 Iteration 1 RMS(Cart)= 0.01095647 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11284 0.00061 0.00101 0.00048 0.00149 3.11433 R2 4.09422 0.00023 0.00775 0.00067 0.00842 4.10264 R3 3.47409 0.00003 0.00001 0.00001 0.00002 3.47411 R4 3.59074 -0.00017 -0.00189 -0.00028 -0.00218 3.58857 R5 3.50382 -0.00012 -0.00104 -0.00034 -0.00139 3.50244 R6 2.76586 0.00001 0.00188 -0.00048 0.00140 2.76726 R7 2.86249 -0.00010 -0.00051 -0.00069 -0.00120 2.86129 R8 2.85627 0.00000 -0.00030 0.00025 -0.00005 2.85622 R9 2.06804 -0.00002 -0.00021 0.00008 -0.00014 2.06790 R10 2.77718 -0.00013 -0.00122 -0.00010 -0.00132 2.77587 R11 2.04856 -0.00004 -0.00016 -0.00001 -0.00017 2.04839 R12 2.28803 0.00003 0.00075 -0.00018 0.00057 2.28860 R13 2.58831 0.00010 0.00041 0.00018 0.00058 2.58889 R14 2.72718 -0.00014 -0.00058 -0.00021 -0.00078 2.72640 R15 2.86146 0.00001 0.00023 -0.00001 0.00021 2.86167 R16 2.06267 -0.00003 -0.00004 -0.00002 -0.00006 2.06261 R17 2.06307 -0.00003 0.00008 -0.00006 0.00002 2.06309 R18 2.06363 -0.00003 0.00006 -0.00008 -0.00002 2.06361 R19 2.06328 -0.00003 0.00003 -0.00005 -0.00002 2.06326 R20 2.06484 -0.00006 -0.00014 -0.00004 -0.00018 2.06466 R21 2.63881 -0.00007 -0.00025 0.00018 -0.00007 2.63874 R22 2.62949 -0.00003 -0.00029 0.00030 0.00001 2.62950 R23 2.62299 -0.00008 -0.00038 0.00022 -0.00016 2.62283 R24 2.05077 -0.00004 -0.00021 0.00008 -0.00013 2.05064 R25 2.63151 -0.00006 -0.00042 0.00029 -0.00013 2.63138 R26 2.04818 -0.00003 -0.00013 0.00006 -0.00007 2.04811 R27 2.62525 -0.00008 -0.00036 0.00021 -0.00015 2.62511 R28 2.04771 -0.00003 -0.00013 0.00006 -0.00007 2.04764 R29 2.63151 -0.00005 -0.00038 0.00028 -0.00010 2.63142 R30 2.04843 -0.00003 -0.00012 0.00007 -0.00005 2.04838 R31 2.04409 -0.00004 -0.00015 0.00004 -0.00010 2.04398 R32 2.63883 -0.00008 -0.00030 0.00017 -0.00013 2.63870 R33 2.63754 -0.00005 -0.00028 0.00023 -0.00005 2.63750 R34 2.62455 -0.00006 -0.00041 0.00029 -0.00012 2.62443 R35 2.04579 -0.00003 -0.00012 0.00011 -0.00002 2.04578 R36 2.62819 -0.00008 -0.00042 0.00024 -0.00018 2.62802 R37 2.04713 -0.00003 -0.00014 0.00007 -0.00006 2.04706 R38 2.62733 -0.00005 -0.00032 0.00027 -0.00005 2.62727 R39 2.04759 -0.00003 -0.00014 0.00006 -0.00008 2.04752 R40 2.63054 -0.00009 -0.00049 0.00024 -0.00024 2.63030 R41 2.04822 -0.00003 -0.00013 0.00006 -0.00007 2.04814 R42 2.04412 -0.00004 -0.00008 -0.00001 -0.00009 2.04403 R43 2.64373 -0.00007 -0.00046 0.00021 -0.00025 2.64348 R44 2.64500 -0.00001 -0.00005 0.00026 0.00021 2.64521 R45 2.63405 -0.00007 -0.00020 0.00016 -0.00005 2.63401 R46 2.04113 -0.00005 -0.00024 0.00009 -0.00015 2.04097 R47 2.62477 -0.00009 -0.00060 0.00028 -0.00032 2.62445 R48 2.04870 -0.00004 -0.00015 0.00006 -0.00009 2.04861 R49 2.63003 -0.00005 -0.00027 0.00028 0.00001 2.63004 R50 2.04808 -0.00003 -0.00012 0.00006 -0.00007 2.04801 R51 2.62551 -0.00011 -0.00065 0.00022 -0.00043 2.62508 R52 2.04834 -0.00004 -0.00015 0.00007 -0.00009 2.04826 R53 2.04717 -0.00005 -0.00021 0.00008 -0.00013 2.04704 R54 2.64052 -0.00007 -0.00025 0.00017 -0.00008 2.64044 R55 2.64641 -0.00008 -0.00047 0.00023 -0.00024 2.64616 R56 2.63071 -0.00009 -0.00048 0.00023 -0.00025 2.63047 R57 2.04328 -0.00002 -0.00013 0.00016 0.00003 2.04331 R58 2.62458 -0.00006 -0.00034 0.00028 -0.00006 2.62452 R59 2.04758 -0.00003 -0.00013 0.00006 -0.00007 2.04751 R60 2.63127 -0.00007 -0.00042 0.00029 -0.00013 2.63114 R61 2.04777 -0.00003 -0.00014 0.00006 -0.00008 2.04770 R62 2.62446 -0.00008 -0.00039 0.00023 -0.00017 2.62429 R63 2.04777 -0.00003 -0.00013 0.00007 -0.00006 2.04770 R64 2.04495 -0.00005 -0.00012 -0.00001 -0.00013 2.04483 A1 1.26073 -0.00011 -0.00100 -0.00037 -0.00136 1.25937 A2 2.09884 0.00008 0.00178 0.00070 0.00248 2.10132 A3 1.57189 -0.00002 0.00221 -0.00082 0.00139 1.57328 A4 2.17731 -0.00012 -0.00461 -0.00067 -0.00528 2.17204 A5 1.65518 0.00006 -0.00160 0.00002 -0.00158 1.65360 A6 2.83073 -0.00013 0.00144 -0.00115 0.00029 2.83102 A7 1.60213 0.00002 -0.00215 0.00117 -0.00099 1.60114 A8 1.67323 0.00002 -0.00032 0.00051 0.00019 1.67342 A9 1.97930 0.00002 0.00176 0.00019 0.00196 1.98126 A10 1.69203 0.00003 0.00211 -0.00049 0.00162 1.69364 A11 1.82972 -0.00009 0.00056 0.00007 0.00064 1.83036 A12 1.75056 0.00011 0.00125 0.00031 0.00156 1.75212 A13 1.94549 -0.00007 -0.00079 -0.00000 -0.00080 1.94469 A14 1.84725 -0.00001 -0.00145 0.00043 -0.00102 1.84623 A15 2.12472 -0.00002 0.00022 -0.00043 -0.00021 2.12451 A16 1.90188 -0.00003 -0.00004 -0.00009 -0.00013 1.90174 A17 1.87499 0.00003 0.00053 -0.00008 0.00045 1.87544 A18 1.43351 0.00009 -0.00106 -0.00001 -0.00107 1.43244 A19 2.03936 -0.00010 -0.00235 -0.00012 -0.00246 2.03691 A20 1.92486 0.00001 0.00149 -0.00037 0.00112 1.92598 A21 2.10311 0.00001 0.00055 -0.00017 0.00038 2.10348 A22 1.97466 -0.00003 0.00079 0.00035 0.00114 1.97580 A23 1.93617 0.00002 0.00028 0.00021 0.00048 1.93666 A24 2.22162 0.00008 0.00062 -0.00004 0.00069 2.22231 A25 1.93076 -0.00001 0.00001 -0.00024 -0.00011 1.93064 A26 2.12968 -0.00007 -0.00096 0.00026 -0.00058 2.12910 A27 2.01856 0.00006 0.00046 -0.00008 0.00038 2.01894 A28 1.88116 -0.00001 -0.00031 0.00009 -0.00022 1.88094 A29 1.89915 0.00001 0.00063 -0.00032 0.00031 1.89946 A30 1.89974 0.00001 0.00005 0.00020 0.00024 1.89999 A31 1.95122 -0.00001 -0.00002 -0.00007 -0.00008 1.95114 A32 1.95333 -0.00000 -0.00016 0.00005 -0.00011 1.95323 A33 1.87820 0.00000 -0.00017 0.00005 -0.00012 1.87808 A34 1.94027 -0.00001 -0.00037 0.00011 -0.00026 1.94001 A35 1.93878 -0.00001 -0.00033 0.00010 -0.00023 1.93855 A36 1.91538 0.00001 0.00052 -0.00021 0.00031 1.91569 A37 1.89166 0.00001 -0.00023 0.00007 -0.00016 1.89151 A38 1.88728 0.00001 0.00021 -0.00002 0.00019 1.88747 A39 1.88895 0.00001 0.00021 -0.00005 0.00016 1.88911 A40 2.06962 0.00007 -0.00008 0.00019 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0.00003 0.00022 0.00025 0.00013 D147 -0.00236 0.00000 -0.00041 0.00022 -0.00020 -0.00255 D148 3.13489 0.00000 -0.00007 0.00003 -0.00003 3.13486 D149 -3.13953 0.00000 -0.00039 0.00023 -0.00016 -3.13969 D150 -0.00228 0.00000 -0.00005 0.00005 0.00000 -0.00227 D151 3.10128 0.00000 -0.00092 0.00057 -0.00035 3.10093 D152 -0.04319 0.00000 -0.00081 0.00056 -0.00025 -0.04344 D153 0.00293 -0.00001 0.00118 -0.00177 -0.00059 0.00234 D154 -3.14154 -0.00001 0.00129 -0.00178 -0.00049 3.14115 D155 -3.13603 0.00001 0.00086 -0.00036 0.00050 -3.13552 D156 -0.01244 0.00000 0.00082 -0.00087 -0.00005 -0.01249 D157 -0.03800 0.00001 -0.00129 0.00195 0.00067 -0.03733 D158 3.08559 0.00001 -0.00133 0.00145 0.00012 3.08571 D159 0.02810 0.00000 -0.00024 0.00043 0.00019 0.02830 D160 -3.12425 0.00000 -0.00014 0.00033 0.00019 -3.12405 D161 -3.11064 0.00000 -0.00035 0.00045 0.00010 -3.11054 D162 0.02019 0.00000 -0.00024 0.00034 0.00010 0.02029 D163 -0.02414 0.00000 -0.00061 0.00075 0.00014 -0.02400 D164 3.12629 -0.00000 -0.00011 -0.00005 -0.00016 3.12613 D165 3.12829 0.00000 -0.00072 0.00085 0.00013 3.12842 D166 -0.00446 -0.00000 -0.00022 0.00006 -0.00016 -0.00463 D167 -0.01084 -0.00000 0.00050 -0.00056 -0.00007 -0.01090 D168 -3.13228 -0.00000 0.00048 -0.00055 -0.00007 -3.13235 D169 3.12193 0.00000 -0.00000 0.00023 0.00023 3.12216 D170 0.00048 0.00000 -0.00001 0.00024 0.00023 0.00071 D171 0.04229 -0.00001 0.00046 -0.00081 -0.00035 0.04194 D172 -3.08151 -0.00000 0.00051 -0.00031 0.00020 -3.08131 D173 -3.11932 -0.00001 0.00047 -0.00082 -0.00035 -3.11967 D174 0.04006 -0.00000 0.00052 -0.00032 0.00020 0.04026 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.061345 0.001800 NO RMS Displacement 0.010959 0.001200 NO Predicted change in Energy=-5.318754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785452 -0.270682 -0.235265 2 8 0 -0.126603 -1.525721 -0.791186 3 6 0 -1.272535 -0.894917 -1.449444 4 6 0 -1.038410 0.553703 -1.076251 5 6 0 -1.943625 1.239768 -0.144779 6 8 0 -2.665398 0.732952 0.685210 7 8 0 -1.835113 2.598783 -0.279532 8 6 0 -2.612239 3.383095 0.649147 9 6 0 -2.377271 4.844542 0.329517 10 1 0 -1.323298 5.107753 0.440698 11 1 0 -2.684215 5.077192 -0.692125 12 1 0 -2.957922 5.469879 1.011801 13 1 0 -3.664054 3.109991 0.546964 14 1 0 -2.303636 3.133773 1.666253 15 1 0 -0.809649 1.182791 -1.928830 16 6 0 -2.563321 -1.604397 -1.110353 17 6 0 -3.731972 -1.216228 -1.768688 18 6 0 -4.933022 -1.868386 -1.526701 19 6 0 -4.983123 -2.928695 -0.625484 20 6 0 -3.821539 -3.328453 0.023085 21 6 0 -2.617503 -2.672689 -0.220404 22 1 0 -1.714711 -2.994939 0.280640 23 1 0 -3.848151 -4.156194 0.722443 24 1 0 -5.919784 -3.438861 -0.434416 25 1 0 -5.832035 -1.548927 -2.040876 26 1 0 -3.703615 -0.389454 -2.470965 27 1 0 -1.103147 -1.017224 -2.523598 28 6 0 0.499791 0.413175 1.447151 29 6 0 -0.218768 -0.379164 2.344723 30 6 0 -0.463303 0.067516 3.636782 31 6 0 0.010180 1.307866 4.050733 32 6 0 0.726249 2.101335 3.161593 33 6 0 0.967294 1.660601 1.863510 34 1 0 1.533841 2.290271 1.190816 35 1 0 1.105022 3.066871 3.476174 36 1 0 -0.178833 1.654440 5.059756 37 1 0 -1.030475 -0.554660 4.318443 38 1 0 -0.596645 -1.345341 2.035392 39 6 0 2.152271 -1.485051 0.277834 40 6 0 2.200461 -2.820466 -0.135897 41 6 0 3.246890 -3.655668 0.251741 42 6 0 4.269488 -3.173080 1.058070 43 6 0 4.238286 -1.846071 1.476468 44 6 0 3.191818 -1.017996 1.090607 45 1 0 3.190570 0.008526 1.436547 46 1 0 5.027879 -1.455454 2.107959 47 1 0 5.082192 -3.823022 1.360769 48 1 0 3.256927 -4.687689 -0.080000 49 1 0 1.414768 -3.214272 -0.763657 50 6 0 1.837500 0.815976 -1.306480 51 6 0 2.907488 0.273234 -2.022646 52 6 0 3.673481 1.071814 -2.867123 53 6 0 3.402517 2.429114 -2.981955 54 6 0 2.341502 2.981035 -2.269042 55 6 0 1.550284 2.178092 -1.457999 56 1 0 0.696642 2.614817 -0.956545 57 1 0 2.116487 4.037242 -2.358368 58 1 0 4.007742 3.053681 -3.628327 59 1 0 4.488891 0.628889 -3.426489 60 1 0 3.151124 -0.775577 -1.923709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485744 0.1136228 0.0966783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1239446688 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002778 -0.000487 0.000352 Ang= 0.33 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75763116 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028985 -0.000060778 -0.000283172 2 8 0.000178751 0.000130900 0.000094093 3 6 -0.000280605 0.000013781 -0.000224579 4 6 0.000120149 -0.000061226 0.000245183 5 6 -0.000036118 -0.000199497 0.000086491 6 8 0.000026745 0.000217109 -0.000100469 7 8 -0.000021175 0.000013375 -0.000022860 8 6 -0.000021461 0.000027970 0.000005712 9 6 -0.000007800 0.000011876 -0.000000787 10 1 0.000011992 -0.000013736 0.000009612 11 1 -0.000007329 -0.000015164 -0.000002825 12 1 -0.000000986 0.000000299 0.000004587 13 1 0.000008759 -0.000002526 -0.000003807 14 1 0.000021806 0.000009043 -0.000006114 15 1 -0.000029983 0.000000299 -0.000047633 16 6 0.000083380 -0.000029489 0.000023794 17 6 -0.000050261 0.000002908 0.000013656 18 6 0.000008371 0.000015210 -0.000004667 19 6 0.000000065 -0.000021133 -0.000002698 20 6 -0.000005817 -0.000008078 0.000002532 21 6 0.000000765 0.000027113 0.000005791 22 1 0.000005126 -0.000004365 0.000008353 23 1 0.000005713 0.000004526 -0.000001305 24 1 -0.000002448 0.000011435 0.000000012 25 1 -0.000006307 -0.000004067 -0.000001530 26 1 0.000006638 -0.000006592 0.000004120 27 1 0.000022790 -0.000004702 0.000037033 28 6 0.000018548 0.000018325 -0.000019585 29 6 -0.000022561 0.000045789 0.000000796 30 6 -0.000011473 -0.000021074 -0.000003287 31 6 0.000010390 -0.000006423 0.000008734 32 6 0.000015838 0.000010705 -0.000003238 33 6 -0.000052477 0.000043842 -0.000007699 34 1 -0.000003058 -0.000027737 -0.000000115 35 1 -0.000000080 -0.000006791 0.000008109 36 1 -0.000009621 0.000006890 -0.000000839 37 1 0.000008233 0.000005730 -0.000004940 38 1 0.000006824 -0.000013129 -0.000011443 39 6 0.000005437 -0.000013761 0.000103198 40 6 0.000004653 -0.000006937 -0.000007725 41 6 0.000016313 0.000001713 -0.000001115 42 6 -0.000024000 0.000011620 -0.000005153 43 6 -0.000009037 -0.000006967 -0.000015721 44 6 0.000039029 -0.000018754 0.000040609 45 1 -0.000006270 -0.000008263 -0.000015628 46 1 0.000006442 0.000001868 0.000004087 47 1 0.000007395 -0.000007689 -0.000000282 48 1 0.000010611 -0.000000916 -0.000002359 49 1 -0.000025227 -0.000000521 0.000000938 50 6 0.000007073 -0.000057225 0.000019289 51 6 0.000004720 -0.000024118 0.000025490 52 6 -0.000007067 0.000007741 0.000013188 53 6 -0.000001727 0.000002752 -0.000015180 54 6 0.000011618 -0.000004098 -0.000001560 55 6 -0.000015936 0.000008923 0.000052286 56 1 0.000012428 0.000001830 0.000003707 57 1 -0.000006045 0.000002811 0.000005997 58 1 0.000001372 -0.000004892 0.000005839 59 1 0.000003563 -0.000007430 -0.000005858 60 1 0.000002317 0.000011698 -0.000009065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283172 RMS 0.000053585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240567 RMS 0.000024990 Search for a local minimum. Step number 9 out of a maximum of 359 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= -6.22D-06 DEPred=-5.32D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 6.5547D-01 1.2374D-01 Trust test= 1.17D+00 RLast= 4.12D-02 DXMaxT set to 3.90D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00396 0.00525 0.00536 0.00558 Eigenvalues --- 0.00721 0.00914 0.01034 0.01138 0.01230 Eigenvalues --- 0.01371 0.01443 0.01488 0.01922 0.02056 Eigenvalues --- 0.02067 0.02073 0.02084 0.02090 0.02094 Eigenvalues --- 0.02097 0.02099 0.02116 0.02119 0.02123 Eigenvalues --- 0.02126 0.02129 0.02134 0.02138 0.02139 Eigenvalues --- 0.02140 0.02142 0.02143 0.02149 0.02150 Eigenvalues --- 0.02150 0.02151 0.02151 0.02154 0.02155 Eigenvalues --- 0.02156 0.02158 0.02159 0.02161 0.02165 Eigenvalues --- 0.02227 0.02600 0.03015 0.03589 0.04304 Eigenvalues --- 0.05137 0.05313 0.05374 0.05608 0.05675 Eigenvalues --- 0.05773 0.06091 0.07037 0.07756 0.08978 Eigenvalues --- 0.09168 0.11280 0.12439 0.13239 0.13632 Eigenvalues --- 0.14723 0.15894 0.15979 0.15996 0.15997 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 0.16001 Eigenvalues --- 0.16007 0.16015 0.16037 0.16096 0.16169 Eigenvalues --- 0.18561 0.19736 0.21882 0.21982 0.21993 Eigenvalues --- 0.21997 0.22000 0.22000 0.22001 0.22014 Eigenvalues --- 0.22039 0.22147 0.22729 0.23241 0.23475 Eigenvalues --- 0.23547 0.23637 0.24093 0.24916 0.25004 Eigenvalues --- 0.25144 0.25389 0.26517 0.27781 0.29546 Eigenvalues --- 0.30196 0.30643 0.31061 0.33908 0.34133 Eigenvalues --- 0.34178 0.34215 0.34236 0.34262 0.34323 Eigenvalues --- 0.34780 0.35043 0.35061 0.35129 0.35140 Eigenvalues --- 0.35147 0.35157 0.35160 0.35170 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35227 0.35272 Eigenvalues --- 0.35348 0.35406 0.35429 0.35455 0.35537 Eigenvalues --- 0.35832 0.35963 0.39284 0.41541 0.41645 Eigenvalues --- 0.41688 0.41775 0.41802 0.41878 0.41998 Eigenvalues --- 0.42018 0.45104 0.45212 0.45534 0.45718 Eigenvalues --- 0.45754 0.45840 0.46027 0.46177 0.46247 Eigenvalues --- 0.46313 0.46345 0.46395 0.46485 0.46539 Eigenvalues --- 0.46650 0.50139 0.50809 0.98483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.67057387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00699 0.46311 -0.64836 0.14745 0.00002 RFO-DIIS coefs: -0.00236 0.01230 0.02087 Iteration 1 RMS(Cart)= 0.00188948 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11433 0.00003 0.00132 -0.00066 0.00066 3.11500 R2 4.10264 0.00003 0.00067 0.00037 0.00105 4.10368 R3 3.47411 -0.00003 0.00016 -0.00027 -0.00011 3.47400 R4 3.58857 -0.00003 -0.00026 -0.00005 -0.00031 3.58826 R5 3.50244 -0.00010 -0.00015 -0.00028 -0.00043 3.50200 R6 2.76726 -0.00017 0.00008 -0.00043 -0.00035 2.76691 R7 2.86129 -0.00005 -0.00014 -0.00017 -0.00031 2.86098 R8 2.85622 0.00005 -0.00002 0.00018 0.00016 2.85638 R9 2.06790 0.00001 -0.00003 0.00005 0.00003 2.06792 R10 2.77587 -0.00004 -0.00011 -0.00009 -0.00020 2.77566 R11 2.04839 -0.00000 -0.00001 -0.00001 -0.00002 2.04837 R12 2.28860 -0.00024 0.00012 -0.00026 -0.00014 2.28846 R13 2.58889 0.00001 0.00011 -0.00002 0.00009 2.58899 R14 2.72640 -0.00001 -0.00020 0.00006 -0.00014 2.72626 R15 2.86167 -0.00002 0.00007 -0.00007 -0.00000 2.86167 R16 2.06261 0.00000 -0.00002 0.00003 0.00000 2.06261 R17 2.06309 -0.00002 0.00000 -0.00004 -0.00004 2.06305 R18 2.06361 -0.00002 -0.00000 -0.00004 -0.00004 2.06357 R19 2.06326 -0.00002 -0.00000 -0.00003 -0.00004 2.06322 R20 2.06466 -0.00000 -0.00007 0.00004 -0.00003 2.06463 R21 2.63874 -0.00003 -0.00007 0.00001 -0.00007 2.63867 R22 2.62950 -0.00000 -0.00004 0.00004 0.00000 2.62950 R23 2.62283 -0.00001 -0.00011 0.00007 -0.00004 2.62280 R24 2.05064 -0.00000 -0.00006 0.00004 -0.00002 2.05062 R25 2.63138 -0.00000 -0.00009 0.00007 -0.00002 2.63136 R26 2.04811 -0.00001 -0.00004 0.00002 -0.00002 2.04809 R27 2.62511 -0.00001 -0.00010 0.00006 -0.00004 2.62507 R28 2.04764 -0.00001 -0.00004 0.00001 -0.00002 2.04761 R29 2.63142 0.00000 -0.00008 0.00007 -0.00001 2.63141 R30 2.04838 -0.00001 -0.00003 0.00001 -0.00002 2.04836 R31 2.04398 -0.00001 -0.00004 0.00001 -0.00003 2.04395 R32 2.63870 -0.00002 -0.00009 0.00004 -0.00005 2.63864 R33 2.63750 -0.00001 -0.00006 0.00003 -0.00003 2.63747 R34 2.62443 0.00001 -0.00009 0.00010 0.00001 2.62444 R35 2.04578 -0.00001 -0.00003 -0.00000 -0.00003 2.04574 R36 2.62802 -0.00001 -0.00011 0.00007 -0.00004 2.62798 R37 2.04706 -0.00001 -0.00004 0.00001 -0.00003 2.04703 R38 2.62727 0.00000 -0.00008 0.00008 -0.00000 2.62727 R39 2.04752 -0.00001 -0.00004 0.00002 -0.00002 2.04749 R40 2.63030 -0.00000 -0.00012 0.00008 -0.00004 2.63026 R41 2.04814 -0.00001 -0.00004 0.00001 -0.00003 2.04812 R42 2.04403 -0.00002 -0.00004 0.00000 -0.00004 2.04399 R43 2.64348 -0.00001 -0.00005 0.00001 -0.00004 2.64343 R44 2.64521 -0.00002 -0.00000 0.00000 -0.00000 2.64521 R45 2.63401 -0.00001 -0.00007 0.00003 -0.00004 2.63396 R46 2.04097 -0.00001 -0.00010 0.00007 -0.00004 2.04094 R47 2.62445 0.00001 -0.00014 0.00012 -0.00003 2.62443 R48 2.04861 -0.00001 -0.00004 0.00002 -0.00003 2.04858 R49 2.63004 0.00000 -0.00009 0.00008 -0.00001 2.63003 R50 2.04801 -0.00001 -0.00004 0.00001 -0.00003 2.04799 R51 2.62508 0.00001 -0.00015 0.00012 -0.00003 2.62505 R52 2.04826 -0.00001 -0.00004 0.00002 -0.00003 2.04823 R53 2.04704 0.00001 -0.00007 0.00005 -0.00002 2.04702 R54 2.64044 -0.00001 -0.00006 0.00006 -0.00000 2.64044 R55 2.64616 -0.00003 -0.00010 0.00002 -0.00008 2.64609 R56 2.63047 0.00000 -0.00012 0.00010 -0.00003 2.63044 R57 2.04331 -0.00001 -0.00005 0.00000 -0.00004 2.04327 R58 2.62452 0.00000 -0.00008 0.00008 -0.00001 2.62452 R59 2.04751 -0.00001 -0.00004 0.00001 -0.00003 2.04748 R60 2.63114 -0.00000 -0.00011 0.00008 -0.00003 2.63111 R61 2.04770 -0.00001 -0.00004 0.00002 -0.00002 2.04767 R62 2.62429 -0.00000 -0.00010 0.00007 -0.00003 2.62426 R63 2.04770 -0.00001 -0.00004 0.00001 -0.00003 2.04768 R64 2.04483 0.00001 -0.00005 0.00006 0.00000 2.04483 A1 1.25937 -0.00004 -0.00032 -0.00001 -0.00032 1.25904 A2 2.10132 0.00007 0.00043 0.00047 0.00090 2.10222 A3 1.57328 -0.00004 0.00014 -0.00053 -0.00039 1.57289 A4 2.17204 -0.00007 -0.00061 -0.00033 -0.00094 2.17109 A5 1.65360 0.00009 -0.00009 0.00025 0.00016 1.65376 A6 2.83102 -0.00008 -0.00014 -0.00051 -0.00065 2.83036 A7 1.60114 -0.00003 -0.00014 0.00006 -0.00009 1.60105 A8 1.67342 -0.00003 -0.00003 -0.00004 -0.00007 1.67336 A9 1.98126 -0.00000 0.00004 -0.00007 -0.00003 1.98123 A10 1.69364 0.00007 0.00042 0.00032 0.00074 1.69438 A11 1.83036 0.00003 -0.00002 0.00013 0.00011 1.83047 A12 1.75212 0.00004 0.00012 0.00024 0.00036 1.75248 A13 1.94469 -0.00000 -0.00009 0.00015 0.00006 1.94475 A14 1.84623 -0.00001 -0.00016 0.00015 -0.00001 1.84623 A15 2.12451 -0.00001 0.00005 -0.00003 0.00002 2.12453 A16 1.90174 -0.00000 -0.00001 -0.00003 -0.00005 1.90170 A17 1.87544 -0.00002 0.00005 -0.00039 -0.00034 1.87510 A18 1.43244 -0.00002 0.00026 -0.00034 -0.00008 1.43236 A19 2.03691 -0.00000 -0.00055 0.00010 -0.00044 2.03646 A20 1.92598 -0.00001 0.00019 -0.00053 -0.00035 1.92563 A21 2.10348 0.00005 0.00019 0.00045 0.00064 2.10413 A22 1.97580 -0.00000 0.00013 0.00017 0.00029 1.97609 A23 1.93666 -0.00002 -0.00014 -0.00000 -0.00015 1.93651 A24 2.22231 0.00003 0.00019 0.00001 0.00021 2.22253 A25 1.93064 -0.00005 -0.00002 -0.00020 -0.00020 1.93044 A26 2.12910 0.00002 -0.00023 0.00020 -0.00001 2.12909 A27 2.01894 -0.00001 0.00014 -0.00012 0.00003 2.01897 A28 1.88094 0.00003 -0.00008 0.00018 0.00010 1.88105 A29 1.89946 -0.00001 0.00013 -0.00006 0.00007 1.89953 A30 1.89999 0.00000 0.00002 0.00009 0.00011 1.90010 A31 1.95114 -0.00002 -0.00002 -0.00010 -0.00012 1.95102 A32 1.95323 -0.00002 -0.00002 -0.00010 -0.00013 1.95310 A33 1.87808 0.00001 -0.00003 0.00001 -0.00003 1.87806 A34 1.94001 0.00001 -0.00009 0.00010 0.00000 1.94001 A35 1.93855 0.00000 -0.00009 0.00006 -0.00003 1.93852 A36 1.91569 -0.00001 0.00012 -0.00013 -0.00001 1.91567 A37 1.89151 0.00000 -0.00005 0.00008 0.00004 1.89155 A38 1.88747 -0.00000 0.00006 -0.00005 0.00001 1.88747 A39 1.88911 0.00000 0.00006 -0.00006 -0.00000 1.88911 A40 2.06972 0.00003 0.00016 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-0.00255 -0.00000 -0.00004 -0.00006 -0.00010 -0.00266 D148 3.13486 -0.00000 -0.00001 -0.00002 -0.00003 3.13483 D149 -3.13969 -0.00000 -0.00006 -0.00004 -0.00009 -3.13978 D150 -0.00227 -0.00000 -0.00003 0.00001 -0.00002 -0.00230 D151 3.10093 -0.00001 -0.00017 -0.00020 -0.00037 3.10056 D152 -0.04344 -0.00001 -0.00013 -0.00024 -0.00036 -0.04381 D153 0.00234 0.00001 0.00039 -0.00013 0.00026 0.00260 D154 3.14115 0.00001 0.00043 -0.00016 0.00027 3.14142 D155 -3.13552 0.00001 0.00027 0.00014 0.00041 -3.13511 D156 -0.01249 0.00000 0.00027 0.00028 0.00055 -0.01194 D157 -0.03733 -0.00001 -0.00029 0.00007 -0.00023 -0.03756 D158 3.08571 -0.00001 -0.00030 0.00020 -0.00009 3.08561 D159 0.02830 -0.00000 -0.00020 0.00009 -0.00011 0.02819 D160 -3.12405 -0.00000 -0.00011 -0.00002 -0.00014 -3.12419 D161 -3.11054 -0.00000 -0.00024 0.00013 -0.00011 -3.11066 D162 0.02029 -0.00000 -0.00015 0.00001 -0.00014 0.02016 D163 -0.02400 -0.00000 -0.00008 -0.00000 -0.00009 -0.02409 D164 3.12613 0.00000 0.00005 0.00001 0.00006 3.12619 D165 3.12842 -0.00000 -0.00018 0.00012 -0.00006 3.12836 D166 -0.00463 0.00000 -0.00005 0.00013 0.00008 -0.00455 D167 -0.01090 0.00000 0.00018 -0.00005 0.00012 -0.01078 D168 -3.13235 0.00001 0.00017 -0.00004 0.00013 -3.13222 D169 3.12216 -0.00000 0.00005 -0.00007 -0.00002 3.12214 D170 0.00071 0.00000 0.00004 -0.00005 -0.00001 0.00069 D171 0.04194 0.00000 0.00001 0.00002 0.00003 0.04198 D172 -3.08131 0.00001 0.00002 -0.00012 -0.00010 -3.08140 D173 -3.11967 -0.00000 0.00002 0.00000 0.00003 -3.11965 D174 0.04026 0.00000 0.00003 -0.00013 -0.00010 0.04016 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008987 0.001800 NO RMS Displacement 0.001890 0.001200 NO Predicted change in Energy=-8.051984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785178 -0.270718 -0.235228 2 8 0 -0.127680 -1.525641 -0.791133 3 6 0 -1.273692 -0.894592 -1.448605 4 6 0 -1.039284 0.553971 -1.076043 5 6 0 -1.943174 1.241039 -0.144194 6 8 0 -2.665390 0.735311 0.685965 7 8 0 -1.832597 2.599945 -0.278867 8 6 0 -2.608641 3.385368 0.649664 9 6 0 -2.371716 4.846501 0.330053 10 1 0 -1.317457 5.108357 0.441481 11 1 0 -2.678142 5.079488 -0.691647 12 1 0 -2.951728 5.472582 1.012174 13 1 0 -3.660855 3.113801 0.547466 14 1 0 -2.300510 3.135796 1.666828 15 1 0 -0.810310 1.182897 -1.928669 16 6 0 -2.564562 -1.603818 -1.108920 17 6 0 -3.733595 -1.215176 -1.766224 18 6 0 -4.934520 -1.867395 -1.523903 19 6 0 -4.984135 -2.928315 -0.623394 20 6 0 -3.822146 -3.328678 0.024033 21 6 0 -2.618217 -2.672874 -0.219855 22 1 0 -1.715109 -2.995599 0.280278 23 1 0 -3.848343 -4.156964 0.722742 24 1 0 -5.920685 -3.438595 -0.432157 25 1 0 -5.833855 -1.547473 -2.037202 26 1 0 -3.705713 -0.387829 -2.467829 27 1 0 -1.105107 -1.017162 -2.522870 28 6 0 0.501073 0.414546 1.446815 29 6 0 -0.217826 -0.376342 2.345349 30 6 0 -0.460587 0.071364 3.637390 31 6 0 0.015010 1.311245 4.050249 32 6 0 0.731473 2.103231 3.160107 33 6 0 0.970941 1.661419 1.862122 34 1 0 1.537852 2.289860 1.188620 35 1 0 1.111867 3.068367 3.473909 36 1 0 -0.172558 1.658579 5.059269 37 1 0 -1.028101 -0.549593 4.319854 38 1 0 -0.597447 -1.342073 2.036823 39 6 0 2.150681 -1.486200 0.278131 40 6 0 2.198029 -2.821640 -0.135542 41 6 0 3.243592 -3.657622 0.252666 42 6 0 4.266089 -3.175890 1.059612 43 6 0 4.235659 -1.848881 1.478051 44 6 0 3.190054 -1.020012 1.091622 45 1 0 3.189426 0.006469 1.437656 46 1 0 5.025172 -1.458904 2.110012 47 1 0 5.078032 -3.826499 1.362868 48 1 0 3.252979 -4.689628 -0.079094 49 1 0 1.412449 -3.214848 -0.763784 50 6 0 1.836802 0.814532 -1.307887 51 6 0 2.906086 0.270721 -2.024289 52 6 0 3.671559 1.068200 -2.870252 53 6 0 3.400699 2.425401 -2.986456 54 6 0 2.340244 2.978292 -2.273495 55 6 0 1.549545 2.176430 -1.460905 56 1 0 0.696329 2.613805 -0.959291 57 1 0 2.115270 4.034393 -2.363997 58 1 0 4.005494 3.049112 -3.634035 59 1 0 4.486503 0.624556 -3.429698 60 1 0 3.149578 -0.778009 -1.924400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485023 0.1136506 0.0966964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1169819644 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000264 -0.000241 0.000309 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75763210 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004276 -0.000036080 -0.000014012 2 8 0.000176548 0.000067245 -0.000061748 3 6 -0.000194717 0.000032946 -0.000124020 4 6 0.000069620 -0.000061218 0.000135888 5 6 -0.000016510 -0.000116322 0.000069591 6 8 0.000005377 0.000106005 -0.000043868 7 8 -0.000000861 0.000021645 -0.000021927 8 6 0.000000741 -0.000001639 -0.000007504 9 6 -0.000013436 0.000016608 0.000010702 10 1 0.000005590 -0.000005498 -0.000002392 11 1 0.000003072 -0.000004440 -0.000002563 12 1 0.000002744 -0.000007391 0.000000582 13 1 0.000003982 -0.000000360 0.000004531 14 1 0.000004788 0.000002006 -0.000003624 15 1 -0.000039810 0.000009682 -0.000017924 16 6 0.000029861 -0.000011125 0.000019722 17 6 -0.000017323 -0.000001501 -0.000012929 18 6 0.000013130 0.000004723 0.000000014 19 6 -0.000000877 -0.000009163 0.000009231 20 6 -0.000011249 -0.000008822 0.000004875 21 6 0.000007366 0.000007695 -0.000015326 22 1 -0.000008538 -0.000004678 0.000003430 23 1 -0.000001687 -0.000000355 0.000000389 24 1 0.000000922 0.000000671 0.000002463 25 1 0.000001449 -0.000000509 0.000001378 26 1 0.000008064 0.000002509 0.000002592 27 1 0.000023722 0.000002847 0.000025218 28 6 0.000005530 0.000041712 -0.000015093 29 6 0.000003430 0.000019414 -0.000002995 30 6 -0.000003709 -0.000016352 0.000008822 31 6 0.000005150 -0.000007970 -0.000004999 32 6 0.000000790 0.000000362 -0.000011203 33 6 -0.000007408 0.000022256 0.000006746 34 1 0.000000511 -0.000010436 -0.000006268 35 1 0.000001489 -0.000003738 -0.000001546 36 1 -0.000003132 -0.000001408 -0.000003121 37 1 0.000001740 -0.000001370 0.000000596 38 1 0.000000201 -0.000008468 0.000002911 39 6 -0.000007403 -0.000023821 0.000019556 40 6 0.000004519 0.000021315 -0.000003213 41 6 0.000008646 -0.000001665 0.000009577 42 6 -0.000020183 0.000000044 -0.000015024 43 6 -0.000024850 0.000000178 -0.000007624 44 6 0.000028923 0.000016348 0.000027123 45 1 -0.000006418 -0.000007571 -0.000011104 46 1 0.000001973 -0.000001971 -0.000003850 47 1 -0.000001269 -0.000000318 -0.000000310 48 1 0.000003066 0.000000894 0.000004918 49 1 -0.000019687 -0.000002238 0.000006992 50 6 -0.000016297 -0.000029043 0.000046283 51 6 -0.000000214 -0.000031944 0.000003103 52 6 -0.000005735 0.000011655 -0.000000202 53 6 -0.000002122 0.000014402 -0.000004615 54 6 0.000014219 -0.000008107 -0.000006086 55 6 -0.000012164 -0.000006313 0.000004035 56 1 0.000009304 0.000003660 -0.000006674 57 1 0.000001487 -0.000000042 0.000000760 58 1 0.000000947 0.000002152 -0.000000100 59 1 -0.000003038 -0.000000244 -0.000000742 60 1 -0.000014536 0.000003147 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194717 RMS 0.000031386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134750 RMS 0.000015296 Search for a local minimum. Step number 10 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -9.44D-07 DEPred=-8.05D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.41D-03 DXMaxT set to 3.90D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00386 0.00514 0.00529 0.00560 Eigenvalues --- 0.00708 0.00883 0.01039 0.01136 0.01272 Eigenvalues --- 0.01384 0.01470 0.01545 0.01816 0.02045 Eigenvalues --- 0.02063 0.02075 0.02083 0.02091 0.02095 Eigenvalues --- 0.02098 0.02105 0.02115 0.02120 0.02123 Eigenvalues --- 0.02127 0.02129 0.02136 0.02138 0.02139 Eigenvalues --- 0.02140 0.02142 0.02143 0.02149 0.02150 Eigenvalues --- 0.02150 0.02151 0.02152 0.02154 0.02156 Eigenvalues --- 0.02156 0.02159 0.02159 0.02162 0.02165 Eigenvalues --- 0.02196 0.02481 0.03092 0.03670 0.04273 Eigenvalues --- 0.05163 0.05359 0.05429 0.05611 0.05669 Eigenvalues --- 0.05773 0.06093 0.06926 0.07237 0.08890 Eigenvalues --- 0.09347 0.11273 0.12035 0.12978 0.13632 Eigenvalues --- 0.15432 0.15982 0.15988 0.15991 0.15996 Eigenvalues --- 0.15997 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 0.16001 0.16003 Eigenvalues --- 0.16006 0.16014 0.16048 0.16075 0.17294 Eigenvalues --- 0.18599 0.20006 0.21678 0.21923 0.21992 Eigenvalues --- 0.21997 0.22000 0.22000 0.22001 0.22005 Eigenvalues --- 0.22028 0.22042 0.22803 0.23323 0.23458 Eigenvalues --- 0.23587 0.23757 0.24237 0.24929 0.25005 Eigenvalues --- 0.25114 0.25605 0.26561 0.28282 0.29359 Eigenvalues --- 0.30459 0.30669 0.31419 0.33210 0.33951 Eigenvalues --- 0.34171 0.34214 0.34236 0.34256 0.34343 Eigenvalues --- 0.34742 0.35040 0.35079 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35229 0.35300 Eigenvalues --- 0.35360 0.35418 0.35428 0.35450 0.35685 Eigenvalues --- 0.35835 0.36316 0.39299 0.41547 0.41682 Eigenvalues --- 0.41716 0.41764 0.41802 0.41871 0.41989 Eigenvalues --- 0.42004 0.45092 0.45251 0.45534 0.45719 Eigenvalues --- 0.45752 0.45840 0.46025 0.46179 0.46245 Eigenvalues --- 0.46310 0.46339 0.46396 0.46509 0.46542 Eigenvalues --- 0.46651 0.50388 0.53263 0.96384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.55733100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44970 -0.23087 -0.40753 0.02461 0.09162 RFO-DIIS coefs: 0.07720 0.07769 -0.02507 -0.05736 Iteration 1 RMS(Cart)= 0.00121256 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11500 -0.00007 0.00071 -0.00067 0.00004 3.11504 R2 4.10368 0.00002 0.00038 0.00077 0.00115 4.10483 R3 3.47400 -0.00002 -0.00000 -0.00016 -0.00016 3.47384 R4 3.58826 0.00003 -0.00008 0.00016 0.00008 3.58834 R5 3.50200 -0.00006 -0.00026 -0.00022 -0.00048 3.50152 R6 2.76691 -0.00013 -0.00035 -0.00020 -0.00055 2.76636 R7 2.86098 -0.00006 -0.00036 -0.00003 -0.00039 2.86059 R8 2.85638 0.00003 0.00013 0.00003 0.00017 2.85655 R9 2.06792 0.00002 0.00003 0.00003 0.00006 2.06798 R10 2.77566 -0.00001 -0.00009 -0.00007 -0.00016 2.77550 R11 2.04837 -0.00001 0.00000 -0.00005 -0.00005 2.04832 R12 2.28846 -0.00011 -0.00010 -0.00006 -0.00016 2.28830 R13 2.58899 0.00002 0.00011 0.00001 0.00012 2.58911 R14 2.72626 0.00001 -0.00015 0.00009 -0.00006 2.72620 R15 2.86167 -0.00001 0.00000 -0.00002 -0.00001 2.86165 R16 2.06261 0.00001 -0.00001 0.00003 0.00002 2.06263 R17 2.06305 -0.00000 -0.00004 0.00002 -0.00002 2.06303 R18 2.06357 -0.00000 -0.00005 0.00003 -0.00002 2.06354 R19 2.06322 -0.00000 -0.00003 0.00002 -0.00002 2.06320 R20 2.06463 0.00001 -0.00004 0.00005 0.00001 2.06465 R21 2.63867 -0.00000 0.00001 -0.00006 -0.00005 2.63863 R22 2.62950 0.00001 0.00008 -0.00008 0.00000 2.62950 R23 2.62280 0.00001 0.00002 -0.00003 -0.00000 2.62279 R24 2.05062 0.00001 0.00000 0.00000 0.00001 2.05062 R25 2.63136 0.00001 0.00006 -0.00005 0.00001 2.63137 R26 2.04809 0.00000 -0.00000 -0.00001 -0.00001 2.04809 R27 2.62507 0.00001 0.00003 -0.00003 -0.00000 2.62507 R28 2.04761 0.00000 -0.00000 -0.00000 -0.00001 2.04761 R29 2.63141 0.00001 0.00007 -0.00006 0.00001 2.63142 R30 2.04836 0.00000 0.00000 -0.00001 -0.00001 2.04835 R31 2.04395 0.00001 -0.00001 0.00001 0.00001 2.04396 R32 2.63864 0.00001 0.00001 -0.00003 -0.00002 2.63862 R33 2.63747 0.00001 0.00004 -0.00005 -0.00001 2.63746 R34 2.62444 0.00002 0.00007 -0.00005 0.00003 2.62446 R35 2.04574 0.00000 0.00001 -0.00002 -0.00001 2.04573 R36 2.62798 0.00001 0.00004 -0.00004 -0.00000 2.62798 R37 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04702 R38 2.62727 0.00001 0.00006 -0.00005 0.00001 2.62728 R39 2.04749 0.00000 -0.00000 -0.00000 -0.00000 2.04749 R40 2.63026 0.00002 0.00003 -0.00003 0.00000 2.63026 R41 2.04812 0.00000 -0.00000 -0.00001 -0.00001 2.04811 R42 2.04399 -0.00001 -0.00003 0.00001 -0.00002 2.04397 R43 2.64343 0.00002 0.00005 -0.00002 0.00002 2.64346 R44 2.64521 -0.00000 0.00009 -0.00009 0.00000 2.64521 R45 2.63396 0.00000 0.00001 -0.00003 -0.00001 2.63395 R46 2.04094 -0.00000 -0.00001 -0.00002 -0.00003 2.04090 R47 2.62443 0.00002 0.00004 -0.00003 0.00001 2.62444 R48 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R49 2.63003 0.00000 0.00005 -0.00007 -0.00002 2.63001 R50 2.04799 0.00000 -0.00000 -0.00001 -0.00001 2.04798 R51 2.62505 0.00003 0.00003 0.00000 0.00004 2.62508 R52 2.04823 0.00000 0.00000 -0.00001 -0.00001 2.04822 R53 2.04702 0.00001 -0.00002 0.00002 0.00000 2.04702 R54 2.64044 -0.00000 0.00005 -0.00006 -0.00001 2.64043 R55 2.64609 0.00001 0.00001 -0.00003 -0.00002 2.64606 R56 2.63044 0.00001 0.00004 -0.00003 0.00001 2.63045 R57 2.04327 0.00001 -0.00000 0.00000 0.00000 2.04327 R58 2.62452 0.00001 0.00006 -0.00006 0.00001 2.62452 R59 2.04748 0.00000 -0.00000 -0.00001 -0.00001 2.04747 R60 2.63111 0.00002 0.00004 -0.00003 0.00001 2.63112 R61 2.04767 0.00000 -0.00000 -0.00001 -0.00001 2.04767 R62 2.62426 0.00001 0.00004 -0.00004 -0.00000 2.62426 R63 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R64 2.04483 0.00000 -0.00000 0.00002 0.00001 2.04484 A1 1.25904 -0.00004 -0.00028 -0.00012 -0.00040 1.25864 A2 2.10222 0.00003 0.00057 0.00037 0.00094 2.10316 A3 1.57289 0.00000 -0.00040 0.00027 -0.00013 1.57276 A4 2.17109 -0.00002 -0.00059 -0.00027 -0.00086 2.17024 A5 1.65376 0.00002 -0.00008 0.00008 -0.00000 1.65375 A6 2.83036 -0.00004 -0.00064 0.00016 -0.00048 2.82988 A7 1.60105 0.00003 0.00016 0.00002 0.00018 1.60123 A8 1.67336 0.00001 0.00023 -0.00012 0.00011 1.67347 A9 1.98123 -0.00001 -0.00003 -0.00011 -0.00014 1.98109 A10 1.69438 -0.00001 0.00041 -0.00013 0.00029 1.69467 A11 1.83047 0.00005 0.00004 0.00035 0.00039 1.83086 A12 1.75248 0.00001 0.00018 0.00006 0.00025 1.75273 A13 1.94475 0.00001 0.00002 -0.00003 -0.00001 1.94474 A14 1.84623 0.00000 0.00012 0.00012 0.00024 1.84646 A15 2.12453 -0.00003 -0.00010 -0.00017 -0.00027 2.12426 A16 1.90170 0.00001 -0.00003 0.00013 0.00011 1.90180 A17 1.87510 -0.00000 -0.00015 -0.00007 -0.00021 1.87488 A18 1.43236 -0.00002 0.00011 -0.00027 -0.00016 1.43219 A19 2.03646 0.00001 -0.00039 0.00011 -0.00028 2.03618 A20 1.92563 -0.00001 -0.00027 -0.00024 -0.00051 1.92511 A21 2.10413 0.00002 0.00030 0.00010 0.00041 2.10453 A22 1.97609 -0.00001 0.00024 -0.00001 0.00023 1.97632 A23 1.93651 0.00000 -0.00003 0.00017 0.00013 1.93665 A24 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0.00001 -0.00002 2.07409 A43 2.10765 0.00000 0.00001 0.00000 0.00002 2.10767 A44 2.08870 0.00001 0.00002 0.00002 0.00004 2.08874 A45 2.08679 -0.00001 -0.00004 -0.00002 -0.00006 2.08674 A46 2.09645 0.00000 0.00002 -0.00001 0.00001 2.09646 A47 2.09046 0.00000 0.00000 0.00000 0.00001 2.09047 A48 2.09627 -0.00000 -0.00002 0.00001 -0.00002 2.09625 A49 2.08426 -0.00000 -0.00001 -0.00001 -0.00002 2.08424 A50 2.09872 0.00000 0.00001 -0.00001 -0.00000 2.09872 A51 2.10020 0.00000 0.00000 0.00002 0.00002 2.10022 A52 2.10117 -0.00000 -0.00002 0.00001 -0.00001 2.10116 A53 2.09491 0.00000 -0.00001 0.00002 0.00001 2.09492 A54 2.08711 0.00000 0.00002 -0.00002 0.00000 2.08711 A55 2.10259 0.00000 0.00002 0.00000 0.00002 2.10261 A56 2.08574 0.00001 -0.00002 0.00006 0.00003 2.08577 A57 2.09485 -0.00001 0.00000 -0.00006 -0.00006 2.09479 A58 2.04566 0.00000 0.00004 0.00006 0.00009 2.04576 A59 2.15705 0.00000 -0.00013 -0.00000 -0.00014 2.15692 A60 2.08044 -0.00001 0.00009 -0.00005 0.00004 2.08048 A61 2.10143 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0.00000 0.00000 0.00004 0.00004 -3.13974 D150 -0.00230 -0.00000 0.00003 -0.00007 -0.00004 -0.00234 D151 3.10056 0.00000 -0.00011 0.00006 -0.00005 3.10051 D152 -0.04381 -0.00000 -0.00012 0.00005 -0.00008 -0.04388 D153 0.00260 -0.00000 -0.00011 -0.00009 -0.00020 0.00240 D154 3.14142 -0.00001 -0.00011 -0.00011 -0.00022 3.14120 D155 -3.13511 0.00000 0.00022 -0.00011 0.00012 -3.13499 D156 -0.01194 -0.00000 0.00015 -0.00000 0.00015 -0.01179 D157 -0.03756 0.00000 0.00021 0.00005 0.00026 -0.03729 D158 3.08561 0.00000 0.00014 0.00015 0.00029 3.08590 D159 0.02819 -0.00000 -0.00006 0.00007 0.00002 0.02820 D160 -3.12419 -0.00000 -0.00004 0.00003 -0.00002 -3.12420 D161 -3.11066 0.00000 -0.00005 0.00009 0.00004 -3.11062 D162 0.02016 0.00000 -0.00004 0.00004 0.00001 0.02016 D163 -0.02409 0.00000 0.00011 -0.00000 0.00011 -0.02398 D164 3.12619 0.00000 0.00005 0.00002 0.00007 3.12626 D165 3.12836 0.00000 0.00010 0.00004 0.00014 3.12851 D166 -0.00455 0.00000 0.00004 0.00006 0.00010 -0.00444 D167 -0.01078 -0.00000 -0.00001 -0.00004 -0.00005 -0.01083 D168 -3.13222 -0.00000 0.00001 -0.00008 -0.00008 -3.13230 D169 3.12214 0.00000 0.00005 -0.00006 -0.00001 3.12213 D170 0.00069 0.00000 0.00007 -0.00010 -0.00004 0.00066 D171 0.04198 -0.00000 -0.00015 0.00002 -0.00014 0.04184 D172 -3.08140 0.00000 -0.00008 -0.00009 -0.00017 -3.08157 D173 -3.11965 -0.00000 -0.00017 0.00006 -0.00011 -3.11976 D174 0.04016 0.00000 -0.00010 -0.00004 -0.00014 0.04002 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005501 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-3.704067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785039 -0.270610 -0.235018 2 8 0 -0.127667 -1.525514 -0.791282 3 6 0 -1.273765 -0.895069 -1.448541 4 6 0 -1.040025 0.553550 -1.076615 5 6 0 -1.943698 1.240984 -0.144959 6 8 0 -2.666172 0.735735 0.685147 7 8 0 -1.832301 2.599879 -0.279712 8 6 0 -2.608345 3.385760 0.648384 9 6 0 -2.371026 4.846777 0.328571 10 1 0 -1.316801 5.108543 0.440416 11 1 0 -2.677045 5.079659 -0.693265 12 1 0 -2.951246 5.473029 1.010369 13 1 0 -3.660628 3.114498 0.545977 14 1 0 -2.300601 3.136435 1.665715 15 1 0 -0.810539 1.182263 -1.929229 16 6 0 -2.564467 -1.604479 -1.108206 17 6 0 -3.733926 -1.216026 -1.764810 18 6 0 -4.934596 -1.868484 -1.521874 19 6 0 -4.983539 -2.929461 -0.621383 20 6 0 -3.821122 -3.329617 0.025403 21 6 0 -2.617452 -2.673567 -0.219137 22 1 0 -1.714034 -2.996167 0.280525 23 1 0 -3.846769 -4.157934 0.724089 24 1 0 -5.919880 -3.439952 -0.429715 25 1 0 -5.834276 -1.548692 -2.034641 26 1 0 -3.706653 -0.388606 -2.466357 27 1 0 -1.105734 -1.017995 -2.522883 28 6 0 0.501160 0.416208 1.446337 29 6 0 -0.218791 -0.373154 2.345355 30 6 0 -0.461110 0.075785 3.637066 31 6 0 0.015977 1.315382 4.049053 32 6 0 0.733410 2.105887 3.158368 33 6 0 0.972445 1.662849 1.860719 34 1 0 1.540073 2.290181 1.186800 35 1 0 1.114872 3.070808 3.471517 36 1 0 -0.171141 1.663641 5.057836 37 1 0 -1.029441 -0.543971 4.319932 38 1 0 -0.599636 -1.338624 2.037535 39 6 0 2.149956 -1.486412 0.279299 40 6 0 2.197683 -2.821830 -0.134443 41 6 0 3.243063 -3.657769 0.254330 42 6 0 4.265150 -3.176075 1.061827 43 6 0 4.234441 -1.849075 1.480240 44 6 0 3.188975 -1.020255 1.093261 45 1 0 3.188229 0.006197 1.439382 46 1 0 5.023606 -1.459036 2.112591 47 1 0 5.076928 -3.826678 1.365520 48 1 0 3.252620 -4.689748 -0.077504 49 1 0 1.412564 -3.215198 -0.763131 50 6 0 1.836676 0.813502 -1.308377 51 6 0 2.906264 0.268957 -2.023759 52 6 0 3.671909 1.065524 -2.870432 53 6 0 3.400913 2.422553 -2.988348 54 6 0 2.340236 2.976190 -2.276283 55 6 0 1.549424 2.175214 -1.462933 56 1 0 0.696142 2.613168 -0.961919 57 1 0 2.115205 4.032162 -2.368069 58 1 0 4.005792 3.045554 -3.636528 59 1 0 4.487106 0.621332 -3.429064 60 1 0 3.149916 -0.779609 -1.922537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484907 0.1136625 0.0966995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1420996119 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 -0.000012 0.000044 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) = -1688.75763261 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000125 -0.000014706 0.000098304 2 8 0.000043185 0.000036101 -0.000077165 3 6 -0.000074158 0.000018789 -0.000014409 4 6 0.000048841 -0.000051316 0.000001812 5 6 -0.000005688 0.000014297 0.000009501 6 8 -0.000000473 -0.000018948 0.000008979 7 8 0.000015225 0.000011532 -0.000013884 8 6 0.000011574 -0.000011658 -0.000004990 9 6 -0.000007226 0.000007535 0.000009136 10 1 0.000000007 0.000001465 -0.000004403 11 1 0.000004474 0.000002691 -0.000000658 12 1 0.000002589 -0.000004696 -0.000001140 13 1 -0.000001767 0.000001677 0.000003261 14 1 -0.000005408 -0.000001308 -0.000001279 15 1 -0.000022705 0.000014345 -0.000003265 16 6 -0.000000229 -0.000008846 0.000006020 17 6 0.000003807 0.000005418 -0.000005717 18 6 0.000005945 -0.000001136 0.000002148 19 6 -0.000000689 -0.000001207 0.000006486 20 6 -0.000004984 -0.000005731 0.000004881 21 6 0.000001722 0.000001430 -0.000011128 22 1 -0.000007667 -0.000000830 0.000001016 23 1 -0.000003697 -0.000002413 0.000001201 24 1 0.000001293 -0.000003393 0.000002694 25 1 0.000003622 0.000001103 0.000001675 26 1 0.000002375 0.000003738 0.000000325 27 1 0.000005221 0.000000830 0.000008146 28 6 0.000008515 0.000034016 -0.000003162 29 6 0.000001341 -0.000005879 -0.000003933 30 6 -0.000002430 -0.000005279 0.000006523 31 6 0.000001065 -0.000006040 -0.000005137 32 6 0.000002228 -0.000002981 -0.000005447 33 6 0.000001221 0.000001620 -0.000004062 34 1 -0.000000557 0.000001038 -0.000004218 35 1 0.000001936 0.000000972 -0.000004309 36 1 0.000000668 -0.000003856 -0.000002128 37 1 -0.000000276 -0.000003106 0.000003330 38 1 -0.000002272 -0.000002594 0.000005941 39 6 -0.000009982 -0.000006347 -0.000023868 40 6 0.000006037 0.000004478 0.000001051 41 6 0.000005373 0.000003780 0.000013089 42 6 -0.000006693 -0.000003780 -0.000014143 43 6 -0.000016553 0.000003536 0.000001716 44 6 0.000014229 -0.000000254 0.000007030 45 1 -0.000002095 -0.000005088 -0.000003490 46 1 0.000001675 -0.000002607 -0.000005826 47 1 -0.000003736 0.000001657 0.000000705 48 1 -0.000000977 0.000000461 0.000004990 49 1 0.000001898 -0.000003957 0.000012716 50 6 -0.000025653 -0.000009199 0.000021307 51 6 0.000001724 -0.000001300 -0.000005129 52 6 -0.000000980 0.000005691 -0.000005147 53 6 -0.000002273 0.000008404 -0.000000871 54 6 0.000006410 -0.000002768 -0.000004460 55 6 0.000006605 -0.000004166 -0.000008198 56 1 0.000002626 0.000001711 -0.000002333 57 1 0.000003872 -0.000001210 -0.000001714 58 1 0.000000652 0.000003750 -0.000002007 59 1 -0.000004785 0.000002329 0.000001499 60 1 -0.000004127 0.000002203 0.000002135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098304 RMS 0.000014694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075187 RMS 0.000007955 Search for a local minimum. Step number 11 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.10D-07 DEPred=-3.70D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.09D-03 DXMaxT set to 3.90D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00384 0.00516 0.00529 0.00561 Eigenvalues --- 0.00700 0.00853 0.01058 0.01125 0.01266 Eigenvalues --- 0.01390 0.01472 0.01557 0.01833 0.02007 Eigenvalues --- 0.02067 0.02075 0.02081 0.02091 0.02095 Eigenvalues --- 0.02098 0.02105 0.02112 0.02120 0.02122 Eigenvalues --- 0.02124 0.02129 0.02135 0.02136 0.02138 Eigenvalues --- 0.02140 0.02141 0.02143 0.02144 0.02149 Eigenvalues --- 0.02150 0.02151 0.02152 0.02153 0.02155 Eigenvalues --- 0.02157 0.02159 0.02160 0.02161 0.02164 Eigenvalues --- 0.02177 0.02404 0.03012 0.03696 0.04236 Eigenvalues --- 0.05142 0.05344 0.05402 0.05599 0.05685 Eigenvalues --- 0.05774 0.06130 0.06603 0.07350 0.08855 Eigenvalues --- 0.09367 0.11287 0.11852 0.13236 0.13632 Eigenvalues --- 0.15373 0.15774 0.15989 0.15992 0.15996 Eigenvalues --- 0.15997 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 0.16001 0.16002 Eigenvalues --- 0.16010 0.16023 0.16048 0.16076 0.17362 Eigenvalues --- 0.18797 0.19980 0.21842 0.21907 0.21992 Eigenvalues --- 0.21998 0.21998 0.22000 0.22001 0.22004 Eigenvalues --- 0.22035 0.22043 0.22731 0.23382 0.23501 Eigenvalues --- 0.23619 0.23809 0.24311 0.24925 0.25004 Eigenvalues --- 0.25103 0.25715 0.26706 0.28391 0.29939 Eigenvalues --- 0.30487 0.30609 0.31323 0.32266 0.33936 Eigenvalues --- 0.34167 0.34214 0.34236 0.34267 0.34316 Eigenvalues --- 0.34728 0.35039 0.35092 0.35129 0.35140 Eigenvalues --- 0.35148 0.35157 0.35160 0.35171 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35229 0.35297 Eigenvalues --- 0.35369 0.35423 0.35431 0.35467 0.35637 Eigenvalues --- 0.35828 0.36318 0.39290 0.41641 0.41700 Eigenvalues --- 0.41730 0.41802 0.41809 0.41876 0.41998 Eigenvalues --- 0.42003 0.45073 0.45237 0.45536 0.45724 Eigenvalues --- 0.45761 0.45841 0.46044 0.46188 0.46244 Eigenvalues --- 0.46309 0.46339 0.46396 0.46508 0.46529 Eigenvalues --- 0.46650 0.50375 0.51576 0.97694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.80708882D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49539 -0.40603 -0.16649 0.06319 0.06573 RFO-DIIS coefs: -0.05214 -0.00131 0.00249 -0.00083 0.00000 Iteration 1 RMS(Cart)= 0.00088614 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11504 -0.00008 -0.00017 -0.00007 -0.00024 3.11480 R2 4.10483 0.00002 0.00017 0.00030 0.00047 4.10531 R3 3.47384 0.00000 -0.00011 0.00007 -0.00004 3.47380 R4 3.58834 0.00001 0.00017 -0.00008 0.00008 3.58842 R5 3.50152 0.00000 -0.00018 0.00009 -0.00009 3.50144 R6 2.76636 -0.00004 -0.00036 0.00007 -0.00030 2.76606 R7 2.86059 0.00001 -0.00013 0.00012 -0.00001 2.86057 R8 2.85655 0.00002 0.00010 0.00001 0.00010 2.85666 R9 2.06798 0.00000 0.00004 -0.00001 0.00003 2.06801 R10 2.77550 0.00001 -0.00002 0.00000 -0.00002 2.77548 R11 2.04832 0.00000 -0.00001 0.00001 -0.00001 2.04831 R12 2.28830 0.00002 -0.00012 0.00011 -0.00002 2.28828 R13 2.58911 0.00002 0.00002 0.00006 0.00008 2.58919 R14 2.72620 0.00001 0.00002 -0.00001 0.00001 2.72621 R15 2.86165 -0.00000 -0.00002 0.00002 -0.00001 2.86165 R16 2.06263 0.00000 0.00002 -0.00001 0.00000 2.06264 R17 2.06303 0.00001 -0.00001 0.00002 0.00001 2.06304 R18 2.06354 0.00000 -0.00001 0.00002 0.00001 2.06355 R19 2.06320 0.00000 -0.00001 0.00002 0.00001 2.06321 R20 2.06465 0.00001 0.00002 -0.00000 0.00002 2.06466 R21 2.63863 0.00001 -0.00002 0.00002 0.00000 2.63863 R22 2.62950 0.00001 -0.00000 0.00001 0.00001 2.62952 R23 2.62279 0.00001 0.00001 0.00001 0.00002 2.62281 R24 2.05062 0.00000 0.00001 -0.00000 0.00001 2.05063 R25 2.63137 0.00001 0.00002 0.00001 0.00002 2.63140 R26 2.04809 0.00000 0.00000 0.00001 0.00001 2.04809 R27 2.62507 0.00001 0.00001 0.00001 0.00002 2.62508 R28 2.04761 0.00000 0.00000 0.00001 0.00001 2.04762 R29 2.63142 0.00001 0.00001 0.00001 0.00003 2.63145 R30 2.04835 0.00000 0.00000 0.00001 0.00001 2.04836 R31 2.04396 0.00001 0.00001 0.00001 0.00002 2.04398 R32 2.63862 0.00002 -0.00000 0.00003 0.00003 2.63866 R33 2.63746 0.00002 -0.00000 0.00003 0.00003 2.63749 R34 2.62446 0.00001 0.00003 -0.00001 0.00002 2.62448 R35 2.04573 0.00001 -0.00000 0.00002 0.00002 2.04575 R36 2.62798 0.00001 0.00001 0.00000 0.00002 2.62799 R37 2.04702 0.00000 -0.00000 0.00001 0.00001 2.04703 R38 2.62728 0.00001 0.00001 0.00001 0.00002 2.62730 R39 2.04749 0.00000 0.00000 0.00001 0.00001 2.04750 R40 2.63026 0.00001 0.00002 0.00000 0.00002 2.63029 R41 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R42 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04398 R43 2.64346 0.00001 0.00002 0.00000 0.00003 2.64348 R44 2.64521 -0.00000 -0.00001 -0.00000 -0.00002 2.64519 R45 2.63395 0.00000 0.00000 -0.00001 -0.00000 2.63395 R46 2.04090 0.00001 -0.00000 0.00003 0.00003 2.04093 R47 2.62444 0.00002 0.00003 0.00002 0.00004 2.62448 R48 2.04858 0.00001 0.00000 0.00001 0.00001 2.04859 R49 2.63001 0.00001 -0.00001 0.00001 0.00000 2.63001 R50 2.04798 0.00000 -0.00000 0.00001 0.00001 2.04798 R51 2.62508 0.00002 0.00005 -0.00000 0.00005 2.62513 R52 2.04822 0.00000 0.00000 0.00001 0.00001 2.04823 R53 2.04702 0.00000 0.00001 -0.00001 0.00001 2.04703 R54 2.64043 0.00001 0.00001 0.00001 0.00002 2.64045 R55 2.64606 0.00002 0.00000 0.00004 0.00004 2.64610 R56 2.63045 0.00001 0.00002 0.00000 0.00002 2.63047 R57 2.04327 0.00000 -0.00000 0.00001 0.00001 2.04327 R58 2.62452 0.00001 0.00001 -0.00000 0.00001 2.62453 R59 2.04747 0.00000 -0.00000 0.00001 0.00001 2.04748 R60 2.63112 0.00001 0.00002 0.00001 0.00002 2.63115 R61 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R62 2.62426 0.00001 0.00001 0.00000 0.00001 2.62428 R63 2.04767 0.00000 -0.00000 0.00001 0.00001 2.04767 R64 2.04484 0.00000 0.00002 -0.00002 0.00000 2.04485 A1 1.25864 -0.00000 -0.00012 0.00003 -0.00009 1.25855 A2 2.10316 0.00001 0.00036 0.00007 0.00043 2.10360 A3 1.57276 -0.00001 -0.00015 -0.00001 -0.00016 1.57260 A4 2.17024 0.00000 -0.00017 -0.00008 -0.00025 2.16998 A5 1.65375 -0.00000 0.00007 -0.00008 -0.00001 1.65375 A6 2.82988 -0.00001 -0.00025 0.00002 -0.00023 2.82965 A7 1.60123 0.00001 0.00010 0.00006 0.00016 1.60139 A8 1.67347 0.00001 0.00004 0.00005 0.00009 1.67356 A9 1.98109 -0.00001 -0.00018 0.00001 -0.00017 1.98092 A10 1.69467 -0.00001 0.00012 -0.00005 0.00007 1.69473 A11 1.83086 0.00003 0.00018 0.00004 0.00022 1.83108 A12 1.75273 -0.00000 0.00005 0.00006 0.00012 1.75284 A13 1.94474 0.00001 0.00005 -0.00005 -0.00000 1.94474 A14 1.84646 -0.00000 0.00017 -0.00008 0.00009 1.84655 A15 2.12426 -0.00001 -0.00012 -0.00003 -0.00014 2.12411 A16 1.90180 0.00001 0.00006 0.00001 0.00008 1.90188 A17 1.87488 0.00000 -0.00015 0.00007 -0.00009 1.87480 A18 1.43219 -0.00003 -0.00007 -0.00009 -0.00016 1.43203 A19 2.03618 0.00002 -0.00001 0.00009 0.00008 2.03627 A20 1.92511 -0.00000 -0.00035 -0.00002 -0.00037 1.92474 A21 2.10453 0.00001 0.00022 -0.00002 0.00020 2.10473 A22 1.97632 -0.00000 0.00006 -0.00007 -0.00001 1.97631 A23 1.93665 -0.00000 0.00005 0.00008 0.00013 1.93678 A24 2.22263 -0.00000 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2.07409 A43 2.10767 -0.00000 0.00001 -0.00001 -0.00000 2.10767 A44 2.08874 0.00000 0.00003 -0.00001 0.00002 2.08875 A45 2.08674 -0.00000 -0.00005 0.00003 -0.00002 2.08672 A46 2.09646 0.00000 0.00000 0.00000 0.00001 2.09647 A47 2.09047 -0.00000 0.00001 -0.00001 -0.00000 2.09047 A48 2.09625 0.00000 -0.00001 0.00001 -0.00000 2.09625 A49 2.08424 -0.00000 -0.00001 0.00001 -0.00000 2.08423 A50 2.09872 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A51 2.10022 0.00000 0.00001 -0.00001 0.00001 2.10023 A52 2.10116 -0.00000 -0.00001 -0.00000 -0.00001 2.10115 A53 2.09492 0.00000 0.00001 0.00000 0.00001 2.09493 A54 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A55 2.10261 0.00000 0.00002 -0.00001 0.00001 2.10262 A56 2.08577 0.00000 0.00003 -0.00000 0.00003 2.08580 A57 2.09479 -0.00000 -0.00005 0.00001 -0.00004 2.09475 A58 2.04576 0.00000 0.00005 -0.00000 0.00005 2.04581 A59 2.15692 0.00001 -0.00005 0.00004 -0.00001 2.15691 A60 2.08048 -0.00001 0.00000 -0.00004 -0.00004 2.08044 A61 2.10141 0.00001 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-0.00234 -0.00000 -0.00002 -0.00003 -0.00005 -0.00239 D151 3.10051 0.00000 -0.00004 0.00011 0.00007 3.10058 D152 -0.04388 0.00000 -0.00006 0.00012 0.00006 -0.04382 D153 0.00240 -0.00000 -0.00004 0.00001 -0.00003 0.00237 D154 3.14120 -0.00000 -0.00006 0.00002 -0.00004 3.14116 D155 -3.13499 -0.00000 0.00005 -0.00007 -0.00002 -3.13501 D156 -0.01179 -0.00000 0.00013 -0.00016 -0.00003 -0.01183 D157 -0.03729 0.00000 0.00005 0.00003 0.00009 -0.03721 D158 3.08590 0.00000 0.00013 -0.00006 0.00007 3.08597 D159 0.02820 -0.00000 0.00000 -0.00005 -0.00004 0.02816 D160 -3.12420 -0.00000 -0.00002 0.00000 -0.00002 -3.12422 D161 -3.11062 -0.00000 0.00001 -0.00005 -0.00004 -3.11065 D162 0.02016 0.00000 -0.00001 -0.00000 -0.00001 0.02015 D163 -0.02398 0.00000 0.00003 0.00004 0.00007 -0.02391 D164 3.12626 0.00000 0.00004 0.00002 0.00006 3.12632 D165 3.12851 0.00000 0.00005 -0.00001 0.00004 3.12855 D166 -0.00444 0.00000 0.00007 -0.00003 0.00004 -0.00441 D167 -0.01083 -0.00000 -0.00002 0.00001 -0.00001 -0.01084 D168 -3.13230 -0.00000 -0.00003 0.00001 -0.00002 -3.13232 D169 3.12213 0.00000 -0.00003 0.00003 -0.00001 3.12212 D170 0.00066 0.00000 -0.00004 0.00003 -0.00001 0.00064 D171 0.04184 -0.00000 -0.00002 -0.00004 -0.00006 0.04177 D172 -3.08157 -0.00000 -0.00010 0.00006 -0.00005 -3.08162 D173 -3.11976 -0.00000 -0.00001 -0.00005 -0.00006 -3.11982 D174 0.04002 -0.00000 -0.00009 0.00005 -0.00004 0.03998 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004008 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-8.882026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785067 -0.270406 -0.235033 2 8 0 -0.127119 -1.525117 -0.792211 3 6 0 -1.273408 -0.894936 -1.449039 4 6 0 -1.040176 0.553711 -1.076927 5 6 0 -1.944103 1.241038 -0.145455 6 8 0 -2.666700 0.735746 0.684503 7 8 0 -1.832783 2.599986 -0.280189 8 6 0 -2.609005 3.385782 0.647839 9 6 0 -2.372136 4.846820 0.327812 10 1 0 -1.317999 5.108974 0.439612 11 1 0 -2.678279 5.079518 -0.694032 12 1 0 -2.952549 5.472952 1.009573 13 1 0 -3.661212 3.114184 0.545516 14 1 0 -2.301122 3.136690 1.665191 15 1 0 -0.810243 1.182473 -1.929379 16 6 0 -2.563896 -1.604751 -1.108490 17 6 0 -3.733585 -1.216680 -1.764915 18 6 0 -4.934024 -1.869497 -1.521747 19 6 0 -4.982500 -2.930461 -0.621195 20 6 0 -3.819849 -3.330231 0.025425 21 6 0 -2.616413 -2.673811 -0.219350 22 1 0 -1.712817 -2.996164 0.280173 23 1 0 -3.845118 -4.158528 0.724158 24 1 0 -5.918666 -3.441215 -0.429341 25 1 0 -5.833888 -1.549996 -2.034382 26 1 0 -3.706695 -0.389294 -2.466525 27 1 0 -1.105705 -1.017672 -2.523468 28 6 0 0.500841 0.416218 1.446320 29 6 0 -0.219706 -0.373004 2.345008 30 6 0 -0.462294 0.075816 3.636722 31 6 0 0.015112 1.315184 4.049064 32 6 0 0.733140 2.105557 3.158729 33 6 0 0.972465 1.662623 1.861084 34 1 0 1.540576 2.289868 1.187491 35 1 0 1.114853 3.070296 3.472150 36 1 0 -0.172199 1.663356 5.057846 37 1 0 -1.031103 -0.543839 4.319286 38 1 0 -0.600848 -1.338289 2.036948 39 6 0 2.149791 -1.486479 0.279320 40 6 0 2.197905 -2.821525 -0.135624 41 6 0 3.243199 -3.657688 0.252888 42 6 0 4.264824 -3.176622 1.061384 43 6 0 4.233655 -1.850046 1.481106 44 6 0 3.188255 -1.020992 1.094359 45 1 0 3.187171 0.005090 1.441581 46 1 0 5.022380 -1.460473 2.114301 47 1 0 5.076543 -3.827408 1.364855 48 1 0 3.253035 -4.689352 -0.079935 49 1 0 1.413138 -3.214492 -0.765027 50 6 0 1.836951 0.813993 -1.307782 51 6 0 2.907053 0.269828 -2.022702 52 6 0 3.672952 1.066699 -2.868882 53 6 0 3.401667 2.423674 -2.986809 54 6 0 2.340495 2.976962 -2.275187 55 6 0 1.549494 2.175689 -1.462298 56 1 0 0.695895 2.613426 -0.961634 57 1 0 2.115226 4.032888 -2.366956 58 1 0 4.006699 3.046896 -3.634640 59 1 0 4.488555 0.622758 -3.427130 60 1 0 3.150949 -0.778688 -1.921523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484844 0.1136747 0.0966937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1213644691 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000079 -0.000052 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75763275 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000029048 0.000002964 0.000055066 2 8 0.000007323 0.000012334 -0.000034900 3 6 0.000010887 0.000004790 0.000028385 4 6 0.000016567 -0.000041923 -0.000027248 5 6 0.000002846 0.000047309 -0.000005458 6 8 -0.000003392 -0.000032293 0.000014452 7 8 0.000002344 0.000005324 -0.000001558 8 6 0.000007449 -0.000003004 0.000002643 9 6 0.000000446 -0.000002488 0.000001293 10 1 -0.000000969 0.000002160 -0.000000368 11 1 0.000000218 0.000001911 0.000001254 12 1 0.000001352 0.000000312 -0.000001194 13 1 -0.000001848 0.000000041 -0.000000539 14 1 -0.000002407 -0.000001066 -0.000000554 15 1 -0.000009466 0.000008547 0.000001477 16 6 -0.000008704 -0.000003716 -0.000002857 17 6 0.000004608 0.000003010 0.000002080 18 6 -0.000001378 -0.000001490 0.000000146 19 6 -0.000000582 0.000001617 -0.000000731 20 6 0.000000979 -0.000000739 0.000000742 21 6 0.000001076 -0.000001583 -0.000002766 22 1 -0.000001179 0.000001415 0.000001575 23 1 -0.000000950 -0.000000392 0.000000356 24 1 -0.000000005 -0.000000737 0.000000684 25 1 0.000000595 0.000001020 0.000000700 26 1 -0.000001513 0.000001351 -0.000000402 27 1 0.000000678 -0.000002541 -0.000001674 28 6 0.000007340 0.000007354 -0.000003157 29 6 0.000002300 -0.000006828 -0.000001903 30 6 0.000000673 0.000002529 0.000001120 31 6 -0.000000532 -0.000000268 -0.000001674 32 6 0.000000189 -0.000002176 0.000001899 33 6 0.000003996 -0.000004663 -0.000001881 34 1 -0.000000248 0.000003659 -0.000000539 35 1 0.000000807 0.000001856 -0.000001087 36 1 0.000001896 -0.000000998 0.000000110 37 1 -0.000000443 -0.000000401 0.000001111 38 1 -0.000000597 -0.000000100 0.000000505 39 6 -0.000002593 -0.000013095 -0.000028448 40 6 -0.000002422 0.000007102 0.000008970 41 6 0.000002204 0.000000843 0.000003055 42 6 0.000002386 -0.000004945 -0.000007230 43 6 -0.000006725 0.000003466 0.000006758 44 6 0.000000706 0.000003767 0.000000099 45 1 0.000000693 -0.000000303 0.000001888 46 1 -0.000000044 -0.000001658 -0.000001410 47 1 -0.000001349 0.000001014 -0.000000345 48 1 -0.000001881 -0.000000886 -0.000000432 49 1 0.000000240 -0.000001206 -0.000001652 50 6 -0.000005067 0.000005242 0.000002781 51 6 -0.000000705 0.000001809 -0.000005733 52 6 0.000001835 -0.000000802 -0.000001748 53 6 -0.000000810 0.000000273 0.000001007 54 6 -0.000001423 -0.000000267 0.000000195 55 6 0.000005735 -0.000000443 -0.000003992 56 1 -0.000000457 -0.000001341 -0.000000047 57 1 0.000001149 -0.000000605 -0.000000185 58 1 -0.000000463 0.000000607 -0.000000959 59 1 -0.000001916 -0.000000054 0.000000832 60 1 -0.000000399 -0.000000616 0.000001487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055066 RMS 0.000009081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035666 RMS 0.000003744 Search for a local minimum. Step number 12 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.40D-07 DEPred=-8.88D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.18D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00395 0.00516 0.00527 0.00550 Eigenvalues --- 0.00643 0.00844 0.01009 0.01118 0.01297 Eigenvalues --- 0.01391 0.01480 0.01541 0.01722 0.02009 Eigenvalues --- 0.02067 0.02073 0.02076 0.02093 0.02093 Eigenvalues --- 0.02098 0.02102 0.02106 0.02118 0.02121 Eigenvalues --- 0.02124 0.02128 0.02130 0.02137 0.02138 Eigenvalues --- 0.02139 0.02141 0.02143 0.02144 0.02149 Eigenvalues --- 0.02150 0.02151 0.02151 0.02152 0.02155 Eigenvalues --- 0.02157 0.02158 0.02160 0.02162 0.02164 Eigenvalues --- 0.02170 0.02383 0.03057 0.03688 0.04251 Eigenvalues --- 0.05149 0.05329 0.05462 0.05625 0.05682 Eigenvalues --- 0.05774 0.06057 0.06553 0.07626 0.08873 Eigenvalues --- 0.09410 0.11285 0.12081 0.13488 0.13633 Eigenvalues --- 0.15344 0.15774 0.15992 0.15992 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16009 Eigenvalues --- 0.16020 0.16030 0.16067 0.16123 0.17200 Eigenvalues --- 0.18909 0.19936 0.21898 0.21982 0.21990 Eigenvalues --- 0.21996 0.21999 0.22000 0.22004 0.22022 Eigenvalues --- 0.22042 0.22064 0.22564 0.23216 0.23478 Eigenvalues --- 0.23627 0.23856 0.24188 0.24931 0.24993 Eigenvalues --- 0.25135 0.25910 0.26483 0.28522 0.29047 Eigenvalues --- 0.30257 0.30597 0.30869 0.32989 0.33947 Eigenvalues --- 0.34166 0.34210 0.34237 0.34254 0.34275 Eigenvalues --- 0.34898 0.35044 0.35113 0.35130 0.35140 Eigenvalues --- 0.35148 0.35158 0.35161 0.35170 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35226 0.35271 Eigenvalues --- 0.35362 0.35432 0.35441 0.35491 0.35572 Eigenvalues --- 0.35920 0.36093 0.39299 0.41599 0.41681 Eigenvalues --- 0.41768 0.41802 0.41823 0.41876 0.42000 Eigenvalues --- 0.42035 0.45049 0.45227 0.45535 0.45720 Eigenvalues --- 0.45756 0.45840 0.46029 0.46189 0.46248 Eigenvalues --- 0.46311 0.46337 0.46397 0.46452 0.46533 Eigenvalues --- 0.46651 0.50446 0.50993 0.98928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.37179774D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46119 -0.35087 -0.22253 0.10245 0.00977 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054667 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11480 -0.00002 -0.00019 0.00002 -0.00017 3.11463 R2 4.10531 0.00001 0.00015 0.00018 0.00032 4.10563 R3 3.47380 0.00000 -0.00002 0.00001 -0.00002 3.47378 R4 3.58842 0.00001 0.00010 -0.00006 0.00005 3.58847 R5 3.50144 0.00001 -0.00003 0.00001 -0.00002 3.50142 R6 2.76606 0.00001 -0.00017 0.00012 -0.00005 2.76601 R7 2.86057 0.00001 -0.00000 0.00003 0.00003 2.86060 R8 2.85666 -0.00000 0.00005 -0.00002 0.00003 2.85669 R9 2.06801 -0.00000 0.00002 -0.00002 -0.00000 2.06800 R10 2.77548 -0.00001 0.00001 -0.00008 -0.00007 2.77542 R11 2.04831 0.00000 -0.00001 0.00001 0.00000 2.04831 R12 2.28828 0.00004 -0.00002 0.00004 0.00003 2.28831 R13 2.58919 0.00000 0.00004 -0.00001 0.00003 2.58922 R14 2.72621 0.00000 0.00002 -0.00000 0.00002 2.72623 R15 2.86165 0.00000 -0.00001 0.00000 -0.00001 2.86164 R16 2.06264 -0.00000 0.00000 -0.00001 -0.00000 2.06263 R17 2.06304 0.00000 0.00001 0.00000 0.00001 2.06305 R18 2.06355 0.00000 0.00001 -0.00000 0.00000 2.06355 R19 2.06321 0.00000 0.00001 -0.00000 0.00000 2.06321 R20 2.06466 0.00000 0.00002 -0.00001 0.00001 2.06467 R21 2.63863 0.00000 0.00000 0.00000 0.00001 2.63864 R22 2.62952 -0.00000 0.00000 -0.00000 0.00000 2.62952 R23 2.62281 0.00000 0.00001 -0.00001 0.00001 2.62282 R24 2.05063 -0.00000 0.00001 -0.00001 0.00000 2.05064 R25 2.63140 0.00000 0.00002 -0.00001 0.00001 2.63140 R26 2.04809 0.00000 0.00001 -0.00000 0.00000 2.04810 R27 2.62508 0.00000 0.00001 -0.00001 0.00000 2.62509 R28 2.04762 0.00000 0.00001 -0.00000 0.00000 2.04762 R29 2.63145 0.00000 0.00002 -0.00001 0.00001 2.63146 R30 2.04836 0.00000 0.00001 -0.00000 0.00000 2.04837 R31 2.04398 0.00000 0.00001 -0.00001 0.00000 2.04399 R32 2.63866 0.00000 0.00002 -0.00000 0.00001 2.63867 R33 2.63749 0.00000 0.00002 -0.00001 0.00001 2.63751 R34 2.62448 -0.00000 0.00001 -0.00001 0.00000 2.62448 R35 2.04575 0.00000 0.00001 -0.00001 0.00000 2.04575 R36 2.62799 0.00000 0.00001 -0.00001 0.00001 2.62800 R37 2.04703 0.00000 0.00001 -0.00000 0.00000 2.04703 R38 2.62730 0.00000 0.00001 -0.00000 0.00000 2.62730 R39 2.04750 0.00000 0.00001 -0.00000 0.00000 2.04750 R40 2.63029 0.00000 0.00002 -0.00001 0.00001 2.63029 R41 2.04812 0.00000 0.00001 -0.00000 0.00000 2.04812 R42 2.04398 0.00000 0.00000 0.00000 0.00001 2.04398 R43 2.64348 0.00001 0.00002 0.00001 0.00003 2.64351 R44 2.64519 -0.00000 -0.00001 -0.00001 -0.00001 2.64518 R45 2.63395 -0.00000 0.00000 -0.00000 -0.00000 2.63395 R46 2.04093 -0.00000 0.00001 -0.00001 0.00000 2.04093 R47 2.62448 0.00000 0.00003 -0.00001 0.00002 2.62450 R48 2.04859 0.00000 0.00001 -0.00001 0.00000 2.04859 R49 2.63001 -0.00000 -0.00000 -0.00001 -0.00001 2.63000 R50 2.04798 0.00000 0.00001 -0.00000 0.00000 2.04799 R51 2.62513 0.00001 0.00003 -0.00001 0.00002 2.62516 R52 2.04823 0.00000 0.00001 -0.00000 0.00000 2.04824 R53 2.04703 -0.00000 0.00001 -0.00001 -0.00000 2.04703 R54 2.64045 0.00000 0.00001 -0.00001 0.00000 2.64045 R55 2.64610 0.00001 0.00003 -0.00001 0.00002 2.64613 R56 2.63047 0.00000 0.00002 -0.00001 0.00001 2.63048 R57 2.04327 0.00000 0.00001 -0.00000 0.00001 2.04328 R58 2.62453 0.00000 0.00001 -0.00000 0.00000 2.62453 R59 2.04748 0.00000 0.00001 -0.00000 0.00000 2.04749 R60 2.63115 0.00000 0.00002 -0.00001 0.00001 2.63116 R61 2.04768 0.00000 0.00001 -0.00000 0.00000 2.04768 R62 2.62428 -0.00000 0.00001 -0.00001 0.00000 2.62428 R63 2.04767 0.00000 0.00001 -0.00000 0.00000 2.04768 R64 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A1 1.25855 0.00000 -0.00004 -0.00001 -0.00005 1.25849 A2 2.10360 0.00000 0.00018 0.00002 0.00019 2.10379 A3 1.57260 0.00001 -0.00006 0.00012 0.00006 1.57266 A4 2.16998 0.00000 -0.00005 -0.00006 -0.00011 2.16987 A5 1.65375 -0.00001 -0.00001 -0.00008 -0.00009 1.65366 A6 2.82965 0.00001 -0.00009 0.00011 0.00002 2.82967 A7 1.60139 0.00000 0.00011 -0.00011 0.00000 1.60139 A8 1.67356 0.00001 0.00006 0.00001 0.00007 1.67362 A9 1.98092 -0.00001 -0.00011 -0.00001 -0.00012 1.98080 A10 1.69473 -0.00001 -0.00004 0.00006 0.00003 1.69476 A11 1.83108 0.00001 0.00012 0.00003 0.00016 1.83124 A12 1.75284 -0.00001 0.00003 -0.00001 0.00002 1.75286 A13 1.94474 0.00001 -0.00000 0.00000 0.00000 1.94474 A14 1.84655 -0.00000 0.00008 -0.00005 0.00003 1.84657 A15 2.12411 0.00000 -0.00010 0.00005 -0.00004 2.12407 A16 1.90188 0.00000 0.00005 -0.00004 0.00001 1.90189 A17 1.87480 0.00000 -0.00003 0.00002 -0.00001 1.87479 A18 1.43203 -0.00000 -0.00007 0.00000 -0.00007 1.43196 A19 2.03627 0.00001 0.00008 0.00006 0.00014 2.03641 A20 1.92474 -0.00000 -0.00020 -0.00001 -0.00021 1.92454 A21 2.10473 0.00000 0.00006 0.00002 0.00009 2.10482 A22 1.97631 -0.00000 -0.00002 -0.00004 -0.00007 1.97624 A23 1.93678 0.00000 0.00009 -0.00002 0.00006 1.93684 A24 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-0.00003 0.00002 -0.00000 -0.00239 D151 3.10058 0.00000 0.00007 0.00002 0.00009 3.10066 D152 -0.04382 0.00000 0.00006 0.00003 0.00009 -0.04373 D153 0.00237 -0.00000 -0.00006 0.00003 -0.00003 0.00235 D154 3.14116 0.00000 -0.00007 0.00005 -0.00002 3.14114 D155 -3.13501 -0.00000 -0.00005 -0.00003 -0.00008 -3.13509 D156 -0.01183 -0.00000 -0.00006 -0.00000 -0.00006 -0.01189 D157 -0.03721 0.00000 0.00009 -0.00005 0.00003 -0.03717 D158 3.08597 0.00000 0.00007 -0.00002 0.00005 3.08603 D159 0.02816 0.00000 -0.00001 0.00001 0.00000 0.02816 D160 -3.12422 0.00000 0.00000 -0.00001 -0.00001 -3.12423 D161 -3.11065 -0.00000 -0.00000 -0.00000 -0.00000 -3.11066 D162 0.02015 -0.00000 0.00001 -0.00002 -0.00001 0.02014 D163 -0.02391 -0.00000 0.00005 -0.00004 0.00001 -0.02390 D164 3.12632 -0.00000 0.00003 -0.00004 -0.00000 3.12632 D165 3.12855 0.00000 0.00004 -0.00002 0.00002 3.12857 D166 -0.00441 -0.00000 0.00002 -0.00001 0.00001 -0.00440 D167 -0.01084 -0.00000 -0.00002 0.00002 -0.00000 -0.01084 D168 -3.13232 -0.00000 -0.00003 0.00002 -0.00001 -3.13233 D169 3.12212 0.00000 -0.00000 0.00002 0.00001 3.12213 D170 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00065 D171 0.04177 -0.00000 -0.00005 0.00002 -0.00002 0.04175 D172 -3.08162 -0.00000 -0.00003 -0.00001 -0.00004 -3.08166 D173 -3.11982 0.00000 -0.00004 0.00003 -0.00001 -3.11983 D174 0.03998 -0.00000 -0.00003 -0.00001 -0.00003 0.03994 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002682 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-2.673801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785158 -0.270381 -0.235061 2 8 0 -0.126694 -1.524901 -0.792946 3 6 0 -1.273204 -0.894812 -1.449412 4 6 0 -1.040234 0.553815 -1.076996 5 6 0 -1.944367 1.240958 -0.145643 6 8 0 -2.666997 0.735534 0.684226 7 8 0 -1.833254 2.599942 -0.280347 8 6 0 -2.609659 3.385583 0.647673 9 6 0 -2.373229 4.846662 0.327520 10 1 0 -1.319152 5.109121 0.439195 11 1 0 -2.679534 5.079197 -0.694313 12 1 0 -2.953750 5.472690 1.009290 13 1 0 -3.661790 3.113664 0.545450 14 1 0 -2.301622 3.136658 1.665025 15 1 0 -0.810074 1.182671 -1.929317 16 6 0 -2.563506 -1.604956 -1.108774 17 6 0 -3.733339 -1.217102 -1.765078 18 6 0 -4.933629 -1.870158 -1.521797 19 6 0 -4.981803 -2.931163 -0.621274 20 6 0 -3.818999 -3.330747 0.025191 21 6 0 -2.615713 -2.674080 -0.219694 22 1 0 -1.711994 -2.996335 0.279675 23 1 0 -3.844021 -4.159095 0.723875 24 1 0 -5.917851 -3.442106 -0.429335 25 1 0 -5.833610 -1.550817 -2.034332 26 1 0 -3.706679 -0.389692 -2.466670 27 1 0 -1.105697 -1.017266 -2.523902 28 6 0 0.500569 0.415885 1.446367 29 6 0 -0.220140 -0.373514 2.344781 30 6 0 -0.463030 0.075075 3.636519 31 6 0 0.014211 1.314407 4.049173 32 6 0 0.732398 2.104958 3.159120 33 6 0 0.972050 1.662243 1.861458 34 1 0 1.540300 2.289625 1.188105 35 1 0 1.114000 3.069669 3.472771 36 1 0 -0.173355 1.662412 5.057967 37 1 0 -1.031963 -0.544731 4.318847 38 1 0 -0.601180 -1.338769 2.036495 39 6 0 2.149985 -1.486428 0.279167 40 6 0 2.198554 -2.821207 -0.136635 41 6 0 3.243955 -3.657359 0.251611 42 6 0 4.265260 -3.176551 1.060680 43 6 0 4.233650 -1.850254 1.481230 44 6 0 3.188136 -1.021202 1.094741 45 1 0 3.186712 0.004655 1.442626 46 1 0 5.022106 -1.460875 2.114882 47 1 0 5.077078 -3.827325 1.363918 48 1 0 3.254130 -4.688811 -0.081864 49 1 0 1.414045 -3.213987 -0.766479 50 6 0 1.837028 0.814530 -1.307286 51 6 0 2.907548 0.270882 -2.021979 52 6 0 3.673496 1.068206 -2.867692 53 6 0 3.401844 2.425130 -2.985368 54 6 0 2.340262 2.977916 -2.273956 55 6 0 1.549232 2.176195 -1.461537 56 1 0 0.695354 2.613562 -0.961019 57 1 0 2.114701 4.033801 -2.365518 58 1 0 4.006913 3.048703 -3.632830 59 1 0 4.489430 0.624642 -3.425760 60 1 0 3.151735 -0.777588 -1.920994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484869 0.1136800 0.0966877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1079382185 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000090 0.000049 -0.000078 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.75763279 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000024457 0.000009177 0.000012574 2 8 -0.000022158 0.000003096 -0.000001677 3 6 0.000033856 -0.000002105 0.000021990 4 6 0.000003155 -0.000025984 -0.000019307 5 6 0.000004875 0.000036226 -0.000002706 6 8 -0.000001783 -0.000020033 0.000006780 7 8 0.000001673 -0.000004924 -0.000000172 8 6 0.000001568 0.000000229 0.000002365 9 6 0.000003237 -0.000002940 -0.000001715 10 1 -0.000000455 0.000001471 0.000000803 11 1 -0.000000328 0.000001360 0.000000932 12 1 -0.000000188 0.000002277 0.000000306 13 1 -0.000001370 0.000000532 -0.000000383 14 1 -0.000000404 -0.000000337 0.000000642 15 1 -0.000003638 0.000003781 0.000003623 16 6 -0.000010197 0.000002253 -0.000004287 17 6 0.000003751 -0.000000898 0.000002338 18 6 -0.000002560 0.000000377 -0.000000954 19 6 -0.000001063 0.000002318 -0.000001211 20 6 0.000002090 0.000001258 -0.000000306 21 6 0.000000525 -0.000002537 -0.000000117 22 1 0.000000583 0.000001109 0.000000091 23 1 0.000000281 0.000000322 -0.000000245 24 1 -0.000000335 0.000000126 -0.000000621 25 1 -0.000000893 0.000000755 0.000000148 26 1 -0.000001902 0.000000078 -0.000000163 27 1 -0.000003493 -0.000001863 -0.000002444 28 6 0.000002886 -0.000004503 0.000000632 29 6 0.000001726 -0.000002809 -0.000001670 30 6 0.000002400 0.000002470 -0.000001418 31 6 -0.000000541 0.000001452 0.000000377 32 6 -0.000001021 -0.000001024 0.000002955 33 6 0.000004349 -0.000002852 -0.000001520 34 1 -0.000000738 0.000000877 0.000001216 35 1 0.000000338 0.000000751 0.000000434 36 1 0.000001618 0.000000355 0.000000777 37 1 -0.000000093 0.000000301 -0.000000404 38 1 0.000000140 0.000000703 -0.000000516 39 6 0.000004917 -0.000002064 -0.000011874 40 6 -0.000003119 0.000000384 0.000005123 41 6 0.000002385 -0.000000486 -0.000000079 42 6 0.000003816 -0.000001269 -0.000002776 43 6 -0.000000321 0.000001006 0.000004412 44 6 -0.000001460 -0.000002384 -0.000002226 45 1 0.000000897 0.000000417 0.000002346 46 1 0.000000059 -0.000000496 0.000000292 47 1 0.000000302 -0.000000772 -0.000000442 48 1 -0.000001073 -0.000000852 -0.000001809 49 1 0.000002264 -0.000001096 -0.000002213 50 6 0.000001594 0.000006526 -0.000004491 51 6 -0.000000549 0.000002547 -0.000002997 52 6 0.000001099 -0.000001835 -0.000001572 53 6 -0.000000350 -0.000002001 0.000001499 54 6 -0.000003736 0.000000985 0.000001451 55 6 0.000002864 0.000000394 -0.000002509 56 1 -0.000002091 0.000001291 0.000000187 57 1 -0.000000315 0.000000271 0.000000528 58 1 -0.000000617 -0.000000475 0.000000139 59 1 0.000000034 -0.000000439 -0.000000090 60 1 0.000001963 -0.000000494 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036226 RMS 0.000006094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021232 RMS 0.000002565 Search for a local minimum. Step number 13 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.10D-08 DEPred=-2.67D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.44D-03 DXMaxT set to 3.90D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00194 0.00387 0.00479 0.00523 0.00537 Eigenvalues --- 0.00607 0.00814 0.00979 0.01123 0.01296 Eigenvalues --- 0.01402 0.01480 0.01539 0.01874 0.02016 Eigenvalues --- 0.02066 0.02066 0.02077 0.02091 0.02095 Eigenvalues --- 0.02097 0.02099 0.02110 0.02119 0.02120 Eigenvalues --- 0.02124 0.02127 0.02130 0.02137 0.02139 Eigenvalues --- 0.02140 0.02141 0.02143 0.02145 0.02150 Eigenvalues --- 0.02150 0.02151 0.02151 0.02152 0.02155 Eigenvalues --- 0.02157 0.02158 0.02160 0.02163 0.02164 Eigenvalues --- 0.02172 0.02453 0.03012 0.03593 0.04299 Eigenvalues --- 0.05105 0.05240 0.05396 0.05616 0.05677 Eigenvalues --- 0.05774 0.06109 0.06580 0.07366 0.08897 Eigenvalues --- 0.09433 0.11273 0.12127 0.12906 0.13633 Eigenvalues --- 0.15563 0.15871 0.15992 0.15996 0.15997 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 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16024 0.16034 0.16073 0.16121 0.16869 Eigenvalues --- 0.19015 0.20508 0.21929 0.21958 0.21994 Eigenvalues --- 0.21997 0.22000 0.22001 0.22006 0.22029 Eigenvalues --- 0.22040 0.22092 0.22714 0.23276 0.23469 Eigenvalues --- 0.23663 0.24030 0.24212 0.24935 0.24983 Eigenvalues --- 0.25269 0.25932 0.26435 0.28942 0.29383 Eigenvalues --- 0.30404 0.30630 0.31131 0.33363 0.33954 Eigenvalues --- 0.34179 0.34210 0.34226 0.34238 0.34284 Eigenvalues --- 0.34969 0.35042 0.35112 0.35130 0.35141 Eigenvalues --- 0.35148 0.35157 0.35161 0.35172 0.35183 Eigenvalues --- 0.35189 0.35196 0.35201 0.35230 0.35296 Eigenvalues --- 0.35372 0.35432 0.35453 0.35479 0.35755 Eigenvalues --- 0.36009 0.36450 0.39305 0.41565 0.41686 Eigenvalues --- 0.41765 0.41803 0.41871 0.41902 0.42001 Eigenvalues --- 0.42018 0.45016 0.45242 0.45538 0.45721 Eigenvalues --- 0.45750 0.45843 0.46032 0.46187 0.46253 Eigenvalues --- 0.46311 0.46341 0.46393 0.46460 0.46532 Eigenvalues --- 0.46653 0.50435 0.53405 0.96679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.91763362D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58679 -0.58679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040184 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11463 0.00000 -0.00010 0.00002 -0.00008 3.11455 R2 4.10563 0.00001 0.00019 -0.00002 0.00017 4.10579 R3 3.47378 0.00000 -0.00001 0.00001 0.00000 3.47379 R4 3.58847 -0.00001 0.00003 -0.00008 -0.00005 3.58841 R5 3.50142 0.00001 -0.00001 0.00005 0.00004 3.50145 R6 2.76601 0.00002 -0.00003 0.00007 0.00004 2.76605 R7 2.86060 0.00001 0.00002 0.00002 0.00003 2.86064 R8 2.85669 -0.00001 0.00002 -0.00004 -0.00002 2.85667 R9 2.06800 -0.00000 -0.00000 -0.00001 -0.00001 2.06799 R10 2.77542 -0.00001 -0.00004 -0.00001 -0.00004 2.77537 R11 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R12 2.28831 0.00002 0.00002 0.00001 0.00003 2.28834 R13 2.58922 -0.00000 0.00002 -0.00001 0.00001 2.58923 R14 2.72623 -0.00000 0.00001 -0.00000 0.00001 2.72623 R15 2.86164 0.00000 -0.00000 0.00001 0.00000 2.86164 R16 2.06263 -0.00000 -0.00000 -0.00000 -0.00001 2.06263 R17 2.06305 0.00000 0.00001 -0.00000 0.00001 2.06306 R18 2.06355 0.00000 0.00000 -0.00000 0.00000 2.06356 R19 2.06321 0.00000 0.00000 0.00000 0.00000 2.06322 R20 2.06467 -0.00000 0.00001 -0.00001 -0.00000 2.06467 R21 2.63864 0.00000 0.00000 0.00000 0.00000 2.63864 R22 2.62952 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R23 2.62282 -0.00000 0.00000 -0.00001 -0.00000 2.62281 R24 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 R25 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R26 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R27 2.62509 -0.00000 0.00000 -0.00000 -0.00000 2.62508 R28 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R29 2.63146 -0.00000 0.00001 -0.00001 0.00000 2.63146 R30 2.04837 -0.00000 0.00000 -0.00000 0.00000 2.04837 R31 2.04399 -0.00000 0.00000 -0.00000 0.00000 2.04399 R32 2.63867 -0.00000 0.00001 -0.00001 0.00000 2.63867 R33 2.63751 -0.00000 0.00001 -0.00000 0.00000 2.63751 R34 2.62448 -0.00000 0.00000 -0.00000 -0.00000 2.62448 R35 2.04575 -0.00000 0.00000 -0.00000 0.00000 2.04575 R36 2.62800 -0.00000 0.00000 -0.00001 -0.00000 2.62800 R37 2.04703 -0.00000 0.00000 -0.00000 0.00000 2.04703 R38 2.62730 -0.00000 0.00000 -0.00001 -0.00000 2.62730 R39 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R40 2.63029 -0.00000 0.00000 -0.00000 -0.00000 2.63029 R41 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R42 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R43 2.64351 0.00000 0.00002 -0.00001 0.00001 2.64353 R44 2.64518 -0.00000 -0.00001 -0.00001 -0.00001 2.64517 R45 2.63395 -0.00000 -0.00000 -0.00001 -0.00001 2.63394 R46 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R47 2.62450 -0.00000 0.00001 -0.00000 0.00001 2.62450 R48 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R49 2.63000 -0.00000 -0.00001 -0.00000 -0.00001 2.62999 R50 2.04799 -0.00000 0.00000 -0.00000 0.00000 2.04799 R51 2.62516 -0.00000 0.00001 -0.00001 0.00001 2.62516 R52 2.04824 -0.00000 0.00000 -0.00000 0.00000 2.04824 R53 2.04703 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 R54 2.64045 -0.00000 0.00000 -0.00000 0.00000 2.64045 R55 2.64613 0.00000 0.00001 -0.00000 0.00001 2.64613 R56 2.63048 -0.00000 0.00000 -0.00000 -0.00000 2.63048 R57 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04328 R58 2.62453 -0.00000 0.00000 -0.00001 -0.00001 2.62453 R59 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R60 2.63116 -0.00000 0.00001 -0.00001 -0.00000 2.63115 R61 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R62 2.62428 -0.00000 0.00000 -0.00000 -0.00000 2.62428 R63 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R64 2.04485 -0.00000 0.00000 -0.00001 -0.00001 2.04485 A1 1.25849 0.00000 -0.00003 0.00003 -0.00000 1.25849 A2 2.10379 -0.00000 0.00011 -0.00007 0.00005 2.10384 A3 1.57266 -0.00000 0.00004 -0.00001 0.00002 1.57269 A4 2.16987 0.00000 -0.00007 0.00004 -0.00003 2.16984 A5 1.65366 -0.00001 -0.00005 -0.00004 -0.00010 1.65356 A6 2.82967 0.00000 0.00001 0.00001 0.00003 2.82969 A7 1.60139 0.00000 0.00000 0.00002 0.00002 1.60141 A8 1.67362 0.00001 0.00004 0.00000 0.00004 1.67367 A9 1.98080 -0.00000 -0.00007 0.00003 -0.00004 1.98076 A10 1.69476 -0.00000 0.00002 0.00000 0.00002 1.69478 A11 1.83124 -0.00000 0.00009 -0.00003 0.00006 1.83129 A12 1.75286 -0.00000 0.00001 -0.00000 0.00001 1.75287 A13 1.94474 -0.00000 0.00000 -0.00004 -0.00003 1.94471 A14 1.84657 -0.00000 0.00001 -0.00004 -0.00002 1.84655 A15 2.12407 0.00000 -0.00003 0.00002 -0.00001 2.12407 A16 1.90189 -0.00000 0.00001 0.00001 0.00002 1.90191 A17 1.87479 0.00000 -0.00000 0.00003 0.00003 1.87482 A18 1.43196 0.00000 -0.00004 0.00001 -0.00003 1.43193 A19 2.03641 0.00000 0.00008 0.00005 0.00013 2.03653 A20 1.92454 -0.00000 -0.00012 0.00002 -0.00010 1.92443 A21 2.10482 -0.00000 0.00005 -0.00003 0.00002 2.10484 A22 1.97624 -0.00000 -0.00004 -0.00004 -0.00008 1.97616 A23 1.93684 0.00000 0.00004 -0.00000 0.00004 1.93688 A24 2.22267 -0.00000 0.00001 -0.00001 -0.00001 2.22267 A25 1.93027 0.00001 -0.00000 0.00004 0.00003 1.93030 A26 2.12911 -0.00001 -0.00000 -0.00002 -0.00003 2.12908 A27 2.01890 0.00000 -0.00001 0.00001 -0.00000 2.01889 A28 1.88117 -0.00000 -0.00000 -0.00001 -0.00001 1.88115 A29 1.89954 0.00000 0.00001 -0.00000 0.00000 1.89954 A30 1.90015 0.00000 -0.00001 0.00000 -0.00001 1.90014 A31 1.95095 0.00000 0.00001 0.00001 0.00001 1.95097 A32 1.95299 0.00000 -0.00000 0.00001 0.00001 1.95300 A33 1.87806 -0.00000 0.00000 -0.00000 -0.00000 1.87806 A34 1.94013 -0.00000 0.00000 -0.00001 -0.00001 1.94012 A35 1.93859 -0.00000 -0.00000 -0.00001 -0.00001 1.93859 A36 1.91554 0.00000 0.00001 0.00001 0.00002 1.91556 A37 1.89160 0.00000 -0.00000 -0.00001 -0.00001 1.89160 A38 1.88741 0.00000 -0.00000 0.00001 0.00000 1.88742 A39 1.88905 0.00000 -0.00000 0.00001 0.00000 1.88906 A40 2.06998 -0.00000 -0.00001 -0.00001 -0.00002 2.06996 A41 2.13760 0.00000 0.00001 0.00000 0.00002 2.13762 A42 2.07409 0.00000 -0.00000 0.00000 0.00000 2.07409 A43 2.10767 -0.00000 -0.00000 -0.00000 -0.00000 2.10767 A44 2.08875 -0.00000 -0.00000 -0.00000 -0.00001 2.08874 A45 2.08672 0.00000 0.00000 0.00001 0.00001 2.08673 A46 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A47 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A48 2.09625 0.00000 0.00000 0.00000 0.00000 2.09626 A49 2.08423 0.00000 -0.00000 0.00000 0.00000 2.08424 A50 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A51 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A52 2.10115 0.00000 -0.00000 0.00000 0.00000 2.10115 A53 2.09493 -0.00000 0.00000 -0.00000 0.00000 2.09493 A54 2.08711 -0.00000 -0.00000 -0.00000 -0.00000 2.08710 A55 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A56 2.08582 -0.00000 0.00001 -0.00001 0.00000 2.08582 A57 2.09473 0.00000 -0.00001 0.00001 -0.00000 2.09473 A58 2.04584 0.00000 0.00002 -0.00001 0.00001 2.04585 A59 2.15689 -0.00000 -0.00001 0.00000 -0.00000 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D167 -0.01084 -0.00000 -0.00000 0.00000 0.00000 -0.01084 D168 -3.13233 -0.00000 -0.00001 0.00001 0.00001 -3.13232 D169 3.12213 0.00000 0.00001 -0.00000 0.00000 3.12214 D170 0.00065 0.00000 0.00000 0.00000 0.00001 0.00066 D171 0.04175 0.00000 -0.00001 0.00001 -0.00001 0.04175 D172 -3.08166 -0.00000 -0.00002 0.00001 -0.00001 -3.08167 D173 -3.11983 0.00000 -0.00001 -0.00000 -0.00001 -3.11984 D174 0.03994 -0.00000 -0.00002 0.00000 -0.00001 0.03993 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-9.588076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6482 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1726 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8382 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8989 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8529 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4637 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5138 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5117 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4687 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0839 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2109 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4427 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5143 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0917 -DE/DX = 0.0 ! ! R18 R(9,10) 1.092 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R22 R(16,21) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3879 -DE/DX = 0.0 ! ! R24 R(17,26) 1.0851 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3925 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0838 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3891 -DE/DX = 0.0 ! ! R28 R(19,24) 1.0836 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3925 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0839 -DE/DX = 0.0 ! ! R31 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3963 -DE/DX = 0.0 ! ! R33 R(28,33) 1.3957 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3888 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0826 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3907 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0832 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3903 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0835 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3919 -DE/DX = 0.0 ! ! R41 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0816 -DE/DX = 0.0 ! ! R43 R(39,40) 1.3989 -DE/DX = 0.0 ! ! R44 R(39,44) 1.3998 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R46 R(40,49) 1.08 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3888 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0841 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3917 -DE/DX = 0.0 ! ! R50 R(42,47) 1.0837 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3892 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0832 -DE/DX = 0.0 ! ! R54 R(50,51) 1.3973 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4003 -DE/DX = 0.0 ! ! R56 R(51,52) 1.392 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0813 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3888 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0835 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3923 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0836 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3887 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0836 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1064 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.5383 -DE/DX = 0.0 ! ! A3 A(2,1,39) 90.107 -DE/DX = 0.0 ! ! A4 A(2,1,50) 124.3243 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.7475 -DE/DX = 0.0 ! ! A6 A(4,1,39) 162.1281 -DE/DX = 0.0 ! ! A7 A(4,1,50) 91.7531 -DE/DX = 0.0 ! ! A8 A(28,1,39) 95.8916 -DE/DX = 0.0 ! ! A9 A(28,1,50) 113.4914 -DE/DX = 0.0 ! ! A10 A(39,1,50) 97.1027 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.9221 -DE/DX = 0.0 ! ! A12 A(2,3,4) 100.4316 -DE/DX = 0.0 ! ! A13 A(2,3,16) 111.4256 -DE/DX = 0.0 ! ! A14 A(2,3,27) 105.8009 -DE/DX = 0.0 ! ! A15 A(4,3,16) 121.7003 -DE/DX = 0.0 ! ! A16 A(4,3,27) 108.9705 -DE/DX = 0.0 ! ! A17 A(16,3,27) 107.4175 -DE/DX = 0.0 ! ! A18 A(1,4,3) 82.0453 -DE/DX = 0.0 ! ! A19 A(1,4,5) 116.6774 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.2678 -DE/DX = 0.0 ! ! A21 A(3,4,5) 120.5971 -DE/DX = 0.0 ! ! A22 A(3,4,15) 113.2304 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.9727 -DE/DX = 0.0 ! ! A24 A(4,5,6) 127.3497 -DE/DX = 0.0 ! ! A25 A(4,5,7) 110.5963 -DE/DX = 0.0 ! ! A26 A(6,5,7) 121.9889 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.6742 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.7828 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.8356 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.8705 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.7814 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.8982 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.6049 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.161 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.0732 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.7525 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3809 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1408 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.2347 -DE/DX = 0.0 ! ! A40 A(3,16,17) 118.6008 -DE/DX = 0.0 ! ! A41 A(3,16,21) 122.4756 -DE/DX = 0.0 ! ! A42 A(17,16,21) 118.8364 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.7605 -DE/DX = 0.0 ! ! A44 A(16,17,26) 119.6766 -DE/DX = 0.0 ! ! A45 A(18,17,26) 119.5604 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.1187 -DE/DX = 0.0 ! ! A47 A(17,18,25) 119.7748 -DE/DX = 0.0 ! ! A48 A(19,18,25) 120.1065 -DE/DX = 0.0 ! ! A49 A(18,19,20) 119.4178 -DE/DX = 0.0 ! ! A50 A(18,19,24) 120.2476 -DE/DX = 0.0 ! ! A51 A(20,19,24) 120.3343 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.387 -DE/DX = 0.0 ! ! A53 A(19,20,23) 120.0306 -DE/DX = 0.0 ! ! A54 A(21,20,23) 119.5823 -DE/DX = 0.0 ! ! A55 A(16,21,20) 120.4715 -DE/DX = 0.0 ! ! A56 A(16,21,22) 119.5087 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.0194 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.2179 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.5809 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.1994 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.4045 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.1672 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.4267 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.253 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5317 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.2144 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6067 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.2052 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.188 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3265 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1814 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.4914 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.208 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.6834 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.1015 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.7451 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.5547 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.6819 -DE/DX = 0.0 ! ! A79 A(39,40,41) 121.041 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.6787 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.2801 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.4066 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4811 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1122 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.2915 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3959 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.3123 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.1164 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1649 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7183 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.4622 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.0594 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.478 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.2065 -DE/DX = 0.0 ! ! A95 A(1,50,55) 121.0948 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.6511 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6291 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.168 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.2028 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2306 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5259 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2407 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5861 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.242 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1701 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2654 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1592 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5654 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5819 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2832 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.1266 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 4.9569 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 89.8223 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -173.2694 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -74.5848 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -4.6757 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 115.6531 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -116.5732 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -125.2707 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) -4.9419 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 122.8319 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 1.1128 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 121.4416 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -110.7847 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 120.9815 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -118.6898 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 9.084 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 17.4984 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -163.0058 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.5015 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -91.0027 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -76.1169 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 103.3788 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -176.5093 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 2.9865 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 13.4509 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -168.1429 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 7.9432 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -173.6505 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 134.1817 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -47.412 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -111.1928 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 67.2135 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -62.541 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 114.9178 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -131.9733 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 45.4855 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 132.0807 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -50.4604 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 32.4705 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -150.0707 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -6.892 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -137.1491 -DE/DX = 0.0 ! ! D43 D(1,2,3,27) 106.413 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 5.0956 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -111.2655 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 113.7981 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 128.4811 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) 12.12 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -122.8163 -DE/DX = 0.0 ! ! D50 D(27,3,4,1) -105.7628 -DE/DX = 0.0 ! ! D51 D(27,3,4,5) 137.8761 -DE/DX = 0.0 ! ! D52 D(27,3,4,15) 2.9398 -DE/DX = 0.0 ! ! D53 D(2,3,16,17) -173.3218 -DE/DX = 0.0 ! ! D54 D(2,3,16,21) 3.2411 -DE/DX = 0.0 ! ! D55 D(4,3,16,17) 68.5809 -DE/DX = 0.0 ! ! D56 D(4,3,16,21) -114.8563 -DE/DX = 0.0 ! ! D57 D(27,3,16,17) -57.8751 -DE/DX = 0.0 ! ! D58 D(27,3,16,21) 118.6878 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -74.0743 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 103.0094 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 22.6555 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -160.2608 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 158.4964 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -24.4199 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -175.9979 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 1.2689 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -179.0989 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.6899 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.3307 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.8116 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.9539 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.6018 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.6317 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.6027 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 60.0452 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.8577 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.6233 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.7289 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 177.7034 -DE/DX = 0.0 ! ! D80 D(3,16,17,26) -2.8715 -DE/DX = 0.0 ! ! D81 D(21,16,17,18) 1.0134 -DE/DX = 0.0 ! ! D82 D(21,16,17,26) -179.5616 -DE/DX = 0.0 ! ! D83 D(3,16,21,20) -177.5405 -DE/DX = 0.0 ! ! D84 D(3,16,21,22) 2.2281 -DE/DX = 0.0 ! ! D85 D(17,16,21,20) -0.9854 -DE/DX = 0.0 ! ! D86 D(17,16,21,22) 178.7832 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.4134 -DE/DX = 0.0 ! ! D88 D(16,17,18,25) 179.521 -DE/DX = 0.0 ! ! D89 D(26,17,18,19) -179.8391 -DE/DX = 0.0 ! ! D90 D(26,17,18,25) 0.0952 -DE/DX = 0.0 ! ! D91 D(17,18,19,20) -0.2258 -DE/DX = 0.0 ! ! D92 D(17,18,19,24) 179.964 -DE/DX = 0.0 ! ! D93 D(25,18,19,20) 179.8401 -DE/DX = 0.0 ! ! D94 D(25,18,19,24) 0.0299 -DE/DX = 0.0 ! ! D95 D(18,19,20,21) 0.2513 -DE/DX = 0.0 ! ! D96 D(18,19,20,23) -179.6527 -DE/DX = 0.0 ! ! D97 D(24,19,20,21) -179.9387 -DE/DX = 0.0 ! ! D98 D(24,19,20,23) 0.1573 -DE/DX = 0.0 ! ! D99 D(19,20,21,16) 0.3628 -DE/DX = 0.0 ! ! D100 D(19,20,21,22) -179.4046 -DE/DX = 0.0 ! ! D101 D(23,20,21,16) -179.7327 -DE/DX = 0.0 ! ! D102 D(23,20,21,22) 0.4998 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) 179.4127 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) -1.0596 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) -0.106 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) 179.4216 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.0433 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.023 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.443 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.4633 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.2332 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.4099 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) -179.7643 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.1212 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.2348 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8287 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.4058 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.5307 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.1032 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.6154 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.8332 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4482 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4445 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.4802 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.276 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.2403 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.558 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -1.5938 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.1387 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.987 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.4783 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.7692 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) 0.0253 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7273 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.1806 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.738 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) 179.9705 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) -0.1109 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 0.0543 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8894 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.8638 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) -0.0287 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) 0.1079 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.851 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7273 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) 0.0157 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) -0.1491 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.6072 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.8933 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.1369 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 177.6548 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.5057 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.1344 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) 179.9739 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.6274 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.6812 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.1299 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.8163 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.6136 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0052 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.2275 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 1.1537 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.3693 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1247 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.2539 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.252 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.6213 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4691 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.885 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.0372 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.3922 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.5661 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7531 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.2886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785158 -0.270381 -0.235061 2 8 0 -0.126694 -1.524901 -0.792946 3 6 0 -1.273204 -0.894812 -1.449412 4 6 0 -1.040234 0.553815 -1.076996 5 6 0 -1.944367 1.240958 -0.145643 6 8 0 -2.666997 0.735534 0.684226 7 8 0 -1.833254 2.599942 -0.280347 8 6 0 -2.609659 3.385583 0.647673 9 6 0 -2.373229 4.846662 0.327520 10 1 0 -1.319152 5.109121 0.439195 11 1 0 -2.679534 5.079197 -0.694313 12 1 0 -2.953750 5.472690 1.009290 13 1 0 -3.661790 3.113664 0.545450 14 1 0 -2.301622 3.136658 1.665025 15 1 0 -0.810074 1.182671 -1.929317 16 6 0 -2.563506 -1.604956 -1.108774 17 6 0 -3.733339 -1.217102 -1.765078 18 6 0 -4.933629 -1.870158 -1.521797 19 6 0 -4.981803 -2.931163 -0.621274 20 6 0 -3.818999 -3.330747 0.025191 21 6 0 -2.615713 -2.674080 -0.219694 22 1 0 -1.711994 -2.996335 0.279675 23 1 0 -3.844021 -4.159095 0.723875 24 1 0 -5.917851 -3.442106 -0.429335 25 1 0 -5.833610 -1.550817 -2.034332 26 1 0 -3.706679 -0.389692 -2.466670 27 1 0 -1.105697 -1.017266 -2.523902 28 6 0 0.500569 0.415885 1.446367 29 6 0 -0.220140 -0.373514 2.344781 30 6 0 -0.463030 0.075075 3.636519 31 6 0 0.014211 1.314407 4.049173 32 6 0 0.732398 2.104958 3.159120 33 6 0 0.972050 1.662243 1.861458 34 1 0 1.540300 2.289625 1.188105 35 1 0 1.114000 3.069669 3.472771 36 1 0 -0.173355 1.662412 5.057967 37 1 0 -1.031963 -0.544731 4.318847 38 1 0 -0.601180 -1.338769 2.036495 39 6 0 2.149985 -1.486428 0.279167 40 6 0 2.198554 -2.821207 -0.136635 41 6 0 3.243955 -3.657359 0.251611 42 6 0 4.265260 -3.176551 1.060680 43 6 0 4.233650 -1.850254 1.481230 44 6 0 3.188136 -1.021202 1.094741 45 1 0 3.186712 0.004655 1.442626 46 1 0 5.022106 -1.460875 2.114882 47 1 0 5.077078 -3.827325 1.363918 48 1 0 3.254130 -4.688811 -0.081864 49 1 0 1.414045 -3.213987 -0.766479 50 6 0 1.837028 0.814530 -1.307286 51 6 0 2.907548 0.270882 -2.021979 52 6 0 3.673496 1.068206 -2.867692 53 6 0 3.401844 2.425130 -2.985368 54 6 0 2.340262 2.977916 -2.273956 55 6 0 1.549232 2.176195 -1.461537 56 1 0 0.695354 2.613562 -0.961019 57 1 0 2.114701 4.033801 -2.365518 58 1 0 4.006913 3.048703 -3.632830 59 1 0 4.489430 0.624642 -3.425760 60 1 0 3.151735 -0.777588 -1.920994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484869 0.1136800 0.0966877 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.14653 -19.14883 -19.14359 -19.08800 -10.27815 Alpha occ. eigenvalues -- -10.23503 -10.21640 -10.19934 -10.19246 -10.19039 Alpha occ. eigenvalues -- -10.19032 -10.19021 -10.18810 -10.18741 -10.18502 Alpha occ. eigenvalues -- -10.18174 -10.18166 -10.18029 -10.17873 -10.17627 Alpha occ. eigenvalues -- -10.17607 -10.17540 -10.17507 -10.17459 -10.17414 Alpha occ. eigenvalues -- -10.17244 -10.16562 -10.16469 -10.16461 -10.16433 Alpha occ. eigenvalues -- -10.16314 -10.16182 -10.15893 -6.62819 -4.79084 Alpha occ. eigenvalues -- -4.78977 -4.78830 -1.08504 -1.04984 -0.99937 Alpha occ. eigenvalues -- -0.87732 -0.86855 -0.85906 -0.85348 -0.78920 Alpha occ. eigenvalues -- -0.78588 -0.76743 -0.76523 -0.76103 -0.75671 Alpha occ. eigenvalues -- -0.74888 -0.74736 -0.74058 -0.72902 -0.68334 Alpha occ. eigenvalues -- -0.65527 -0.62559 -0.62076 -0.61690 -0.61250 Alpha occ. eigenvalues -- -0.60759 -0.60286 -0.60004 -0.58260 -0.57420 Alpha occ. eigenvalues -- -0.54901 -0.53669 -0.52842 -0.52407 -0.51378 Alpha occ. eigenvalues -- -0.49668 -0.48393 -0.48056 -0.47820 -0.47033 Alpha occ. eigenvalues -- -0.46810 -0.46315 -0.45917 -0.45488 -0.45182 Alpha occ. eigenvalues -- -0.44949 -0.44084 -0.43928 -0.43887 -0.43123 Alpha occ. eigenvalues -- -0.42580 -0.42423 -0.42234 -0.41500 -0.41323 Alpha occ. eigenvalues -- -0.40211 -0.39668 -0.39197 -0.38651 -0.37995 Alpha occ. eigenvalues -- -0.37681 -0.37041 -0.36688 -0.36364 -0.36071 Alpha occ. eigenvalues -- -0.35602 -0.35459 -0.34854 -0.34683 -0.34248 Alpha occ. eigenvalues -- -0.34005 -0.33274 -0.32586 -0.30747 -0.29260 Alpha occ. eigenvalues -- -0.28122 -0.27360 -0.27083 -0.26795 -0.26186 Alpha occ. eigenvalues -- -0.25791 -0.24884 -0.24745 -0.23849 -0.22506 Alpha virt. eigenvalues -- -0.05042 -0.03443 -0.02932 -0.02380 -0.01941 Alpha virt. eigenvalues -- -0.01241 -0.00996 -0.00827 -0.00333 0.00325 Alpha virt. eigenvalues -- 0.00456 0.00575 0.01107 0.01565 0.01967 Alpha virt. eigenvalues -- 0.02114 0.02222 0.02726 0.03161 0.03616 Alpha virt. eigenvalues -- 0.03814 0.04218 0.04351 0.04707 0.04863 Alpha virt. eigenvalues -- 0.05142 0.05494 0.05889 0.06011 0.06229 Alpha virt. eigenvalues -- 0.06592 0.07009 0.07163 0.07467 0.07588 Alpha virt. eigenvalues -- 0.08229 0.08282 0.08510 0.08719 0.09037 Alpha virt. eigenvalues -- 0.09073 0.09333 0.09457 0.09629 0.09693 Alpha virt. eigenvalues -- 0.10028 0.10563 0.10964 0.11191 0.11253 Alpha virt. eigenvalues -- 0.11658 0.11798 0.12272 0.12399 0.12426 Alpha virt. eigenvalues -- 0.12816 0.13068 0.13218 0.13460 0.13542 Alpha virt. eigenvalues -- 0.13623 0.14213 0.14330 0.14681 0.14820 Alpha virt. eigenvalues -- 0.14927 0.15157 0.15345 0.15647 0.15728 Alpha virt. eigenvalues -- 0.16132 0.16240 0.16342 0.16430 0.16687 Alpha virt. eigenvalues -- 0.16947 0.17003 0.17444 0.17729 0.17906 Alpha virt. eigenvalues -- 0.17971 0.18105 0.18354 0.18477 0.18625 Alpha virt. eigenvalues -- 0.18898 0.19265 0.19313 0.19447 0.19510 Alpha virt. eigenvalues -- 0.19797 0.19891 0.20142 0.20158 0.20344 Alpha virt. eigenvalues -- 0.20571 0.20888 0.20934 0.21036 0.21285 Alpha virt. eigenvalues -- 0.21354 0.21544 0.21833 0.21967 0.22162 Alpha virt. eigenvalues -- 0.22254 0.22349 0.22755 0.22994 0.23090 Alpha virt. eigenvalues -- 0.23334 0.23443 0.23641 0.23890 0.24335 Alpha virt. eigenvalues -- 0.24411 0.24458 0.24714 0.24896 0.25210 Alpha virt. eigenvalues -- 0.25357 0.25618 0.25705 0.25863 0.25971 Alpha virt. eigenvalues -- 0.26336 0.26484 0.26766 0.27126 0.27148 Alpha virt. eigenvalues -- 0.27374 0.27402 0.28050 0.28156 0.28479 Alpha virt. eigenvalues -- 0.28768 0.28805 0.29169 0.29374 0.29422 Alpha virt. eigenvalues -- 0.29617 0.29834 0.29908 0.30136 0.30422 Alpha virt. eigenvalues -- 0.30639 0.30871 0.30923 0.31168 0.31419 Alpha virt. eigenvalues -- 0.31925 0.32007 0.32258 0.32354 0.32463 Alpha virt. eigenvalues -- 0.33160 0.33387 0.33500 0.33640 0.34091 Alpha virt. eigenvalues -- 0.34351 0.34688 0.35115 0.35384 0.35691 Alpha virt. eigenvalues -- 0.35797 0.36385 0.36651 0.36914 0.37406 Alpha virt. eigenvalues -- 0.37935 0.38764 0.38841 0.39009 0.39552 Alpha virt. eigenvalues -- 0.39660 0.39903 0.40073 0.40780 0.41414 Alpha virt. eigenvalues -- 0.41624 0.42052 0.42508 0.43256 0.43782 Alpha virt. eigenvalues -- 0.44315 0.44674 0.45090 0.45243 0.46107 Alpha virt. eigenvalues -- 0.46454 0.47241 0.47825 0.48383 0.48737 Alpha virt. eigenvalues -- 0.49124 0.49322 0.49422 0.49906 0.50140 Alpha virt. eigenvalues -- 0.50491 0.50955 0.51419 0.51503 0.51773 Alpha virt. eigenvalues -- 0.52034 0.52121 0.52440 0.52486 0.52728 Alpha virt. eigenvalues -- 0.53016 0.53543 0.53792 0.53812 0.54029 Alpha virt. eigenvalues -- 0.54622 0.54801 0.55120 0.55830 0.56077 Alpha virt. eigenvalues -- 0.56614 0.56786 0.56814 0.56941 0.57663 Alpha virt. eigenvalues -- 0.58093 0.58234 0.58573 0.58772 0.59221 Alpha virt. eigenvalues -- 0.59421 0.59885 0.60412 0.60559 0.61003 Alpha virt. eigenvalues -- 0.61257 0.61401 0.61969 0.62154 0.62518 Alpha virt. eigenvalues -- 0.62731 0.63032 0.63192 0.63545 0.63871 Alpha virt. eigenvalues -- 0.64117 0.64317 0.64377 0.64980 0.65019 Alpha virt. eigenvalues -- 0.65328 0.65594 0.65970 0.66228 0.66313 Alpha virt. eigenvalues -- 0.66659 0.66838 0.67065 0.67261 0.67446 Alpha virt. eigenvalues -- 0.67789 0.67955 0.68216 0.68420 0.68491 Alpha virt. eigenvalues -- 0.68850 0.69403 0.69464 0.69533 0.70183 Alpha virt. eigenvalues -- 0.70300 0.70532 0.71043 0.71437 0.71618 Alpha virt. eigenvalues -- 0.71868 0.72227 0.72512 0.72822 0.73147 Alpha virt. eigenvalues -- 0.73523 0.73934 0.74089 0.74356 0.74554 Alpha virt. eigenvalues -- 0.74928 0.75208 0.75405 0.75505 0.75862 Alpha virt. eigenvalues -- 0.76316 0.76912 0.77041 0.77351 0.77865 Alpha virt. eigenvalues -- 0.77929 0.78047 0.78534 0.79097 0.79216 Alpha virt. eigenvalues -- 0.79403 0.79796 0.80146 0.80197 0.80495 Alpha virt. eigenvalues -- 0.80672 0.80837 0.81134 0.81578 0.81631 Alpha virt. eigenvalues -- 0.81964 0.82103 0.82291 0.82439 0.83011 Alpha virt. eigenvalues -- 0.83382 0.83605 0.83760 0.83903 0.84119 Alpha virt. eigenvalues -- 0.84523 0.84656 0.85014 0.85176 0.85750 Alpha virt. eigenvalues -- 0.86121 0.86334 0.86682 0.87065 0.87173 Alpha virt. eigenvalues -- 0.87576 0.87976 0.88423 0.88706 0.89306 Alpha virt. eigenvalues -- 0.89422 0.90005 0.90299 0.90725 0.90882 Alpha virt. eigenvalues -- 0.91463 0.92024 0.92152 0.92760 0.93163 Alpha virt. eigenvalues -- 0.93881 0.94883 0.95508 0.96022 0.96681 Alpha virt. eigenvalues -- 0.96949 0.97733 0.98137 0.98331 0.99121 Alpha virt. eigenvalues -- 0.99248 1.00060 1.00381 1.00463 1.01018 Alpha virt. eigenvalues -- 1.01423 1.02225 1.02770 1.03332 1.04173 Alpha virt. eigenvalues -- 1.04748 1.05492 1.05812 1.06592 1.06967 Alpha virt. eigenvalues -- 1.07666 1.08060 1.08513 1.09573 1.11642 Alpha virt. eigenvalues -- 1.12141 1.12338 1.12411 1.13078 1.13643 Alpha virt. eigenvalues -- 1.14377 1.15560 1.15852 1.16267 1.16655 Alpha virt. eigenvalues -- 1.17469 1.18099 1.18307 1.18649 1.19191 Alpha virt. eigenvalues -- 1.20170 1.20398 1.20690 1.20796 1.21256 Alpha virt. eigenvalues -- 1.21919 1.22336 1.22930 1.23616 1.23747 Alpha virt. eigenvalues -- 1.24281 1.24702 1.24982 1.25663 1.25712 Alpha virt. eigenvalues -- 1.26291 1.26433 1.27448 1.27631 1.27976 Alpha virt. eigenvalues -- 1.28513 1.29421 1.29969 1.30237 1.30735 Alpha virt. eigenvalues -- 1.31400 1.31649 1.32552 1.32641 1.33082 Alpha virt. eigenvalues -- 1.33323 1.33553 1.33953 1.34501 1.34771 Alpha virt. eigenvalues -- 1.35126 1.35407 1.35745 1.35873 1.36480 Alpha virt. eigenvalues -- 1.36602 1.37249 1.37587 1.37841 1.38067 Alpha virt. eigenvalues -- 1.38470 1.38823 1.39117 1.39423 1.39966 Alpha virt. eigenvalues -- 1.40169 1.40542 1.40907 1.41509 1.42090 Alpha virt. eigenvalues -- 1.42703 1.43914 1.44112 1.44312 1.45208 Alpha virt. eigenvalues -- 1.45477 1.46293 1.46818 1.47436 1.47847 Alpha virt. eigenvalues -- 1.48931 1.49183 1.49675 1.50267 1.50949 Alpha virt. eigenvalues -- 1.51336 1.52044 1.52809 1.53243 1.54271 Alpha virt. eigenvalues -- 1.54724 1.55165 1.55527 1.56261 1.56329 Alpha virt. eigenvalues -- 1.57059 1.57366 1.57967 1.58174 1.58733 Alpha virt. eigenvalues -- 1.58914 1.59292 1.59438 1.59490 1.60540 Alpha virt. eigenvalues -- 1.61081 1.61560 1.61830 1.62406 1.62553 Alpha virt. eigenvalues -- 1.63484 1.64501 1.65072 1.66370 1.66809 Alpha virt. eigenvalues -- 1.67094 1.67795 1.68425 1.68800 1.69599 Alpha virt. eigenvalues -- 1.69811 1.70076 1.71752 1.72481 1.72905 Alpha virt. eigenvalues -- 1.74007 1.74990 1.75285 1.76414 1.77450 Alpha virt. eigenvalues -- 1.78656 1.79091 1.80171 1.80692 1.80832 Alpha virt. eigenvalues -- 1.81554 1.82062 1.83009 1.83732 1.84417 Alpha virt. eigenvalues -- 1.85072 1.86376 1.88082 1.88967 1.89760 Alpha virt. eigenvalues -- 1.90404 1.91374 1.92247 1.93871 1.94085 Alpha virt. eigenvalues -- 1.94978 1.95268 1.98627 1.99011 2.00100 Alpha virt. eigenvalues -- 2.00236 2.01377 2.01973 2.02829 2.03086 Alpha virt. eigenvalues -- 2.04591 2.06109 2.07247 2.08719 2.09961 Alpha virt. eigenvalues -- 2.11047 2.11808 2.13704 2.14762 2.16568 Alpha virt. eigenvalues -- 2.16882 2.18012 2.18151 2.18911 2.20682 Alpha virt. eigenvalues -- 2.21574 2.23564 2.23927 2.25582 2.25853 Alpha virt. eigenvalues -- 2.26300 2.26739 2.27988 2.29656 2.30468 Alpha virt. eigenvalues -- 2.31695 2.32802 2.32868 2.33688 2.34549 Alpha virt. eigenvalues -- 2.35706 2.36029 2.37128 2.38098 2.38327 Alpha virt. eigenvalues -- 2.39007 2.39037 2.39898 2.40433 2.41356 Alpha virt. eigenvalues -- 2.42454 2.45694 2.45910 2.47432 2.49538 Alpha virt. eigenvalues -- 2.50679 2.51668 2.52051 2.52693 2.55110 Alpha virt. eigenvalues -- 2.55517 2.57166 2.59151 2.60016 2.60442 Alpha virt. eigenvalues -- 2.61669 2.63435 2.64958 2.65450 2.65982 Alpha virt. eigenvalues -- 2.66448 2.66909 2.67362 2.68233 2.68643 Alpha virt. eigenvalues -- 2.69527 2.69617 2.70187 2.71452 2.71775 Alpha virt. eigenvalues -- 2.72088 2.73217 2.74010 2.74500 2.74939 Alpha virt. eigenvalues -- 2.75034 2.75500 2.75996 2.76803 2.76910 Alpha virt. eigenvalues -- 2.77731 2.78241 2.78697 2.79111 2.79475 Alpha virt. eigenvalues -- 2.79785 2.80723 2.82625 2.83150 2.83490 Alpha virt. eigenvalues -- 2.84653 2.84888 2.85258 2.85555 2.86510 Alpha virt. eigenvalues -- 2.86619 2.87067 2.87240 2.87353 2.88079 Alpha virt. eigenvalues -- 2.89171 2.89994 2.90460 2.92360 2.93244 Alpha virt. eigenvalues -- 2.93770 2.94057 2.94646 2.95071 2.95589 Alpha virt. eigenvalues -- 2.96477 2.97607 2.97945 2.98267 2.98839 Alpha virt. eigenvalues -- 2.99552 3.00047 3.00550 3.00831 3.02544 Alpha virt. eigenvalues -- 3.03746 3.05065 3.05883 3.07146 3.08621 Alpha virt. eigenvalues -- 3.09803 3.10231 3.12382 3.12912 3.13460 Alpha virt. eigenvalues -- 3.13757 3.13873 3.14811 3.15158 3.15685 Alpha virt. eigenvalues -- 3.16442 3.17077 3.18069 3.18726 3.19073 Alpha virt. eigenvalues -- 3.20353 3.20733 3.21370 3.22527 3.22543 Alpha virt. eigenvalues -- 3.22971 3.23835 3.24282 3.24366 3.25505 Alpha virt. eigenvalues -- 3.26295 3.26776 3.27648 3.28381 3.28970 Alpha virt. eigenvalues -- 3.29267 3.29708 3.30420 3.30813 3.31491 Alpha virt. eigenvalues -- 3.31789 3.31864 3.32613 3.32870 3.33286 Alpha virt. eigenvalues -- 3.33803 3.34474 3.34945 3.35622 3.36082 Alpha virt. eigenvalues -- 3.36506 3.36939 3.37143 3.37989 3.38187 Alpha virt. eigenvalues -- 3.38847 3.39340 3.39827 3.40276 3.40368 Alpha virt. eigenvalues -- 3.41043 3.41687 3.42024 3.42601 3.43398 Alpha virt. eigenvalues -- 3.43693 3.43899 3.44956 3.45707 3.46120 Alpha virt. eigenvalues -- 3.46899 3.47322 3.47726 3.47955 3.49242 Alpha virt. eigenvalues -- 3.49462 3.50491 3.51080 3.51696 3.51862 Alpha virt. eigenvalues -- 3.52335 3.53162 3.53975 3.54381 3.54658 Alpha virt. eigenvalues -- 3.55153 3.55805 3.56568 3.57154 3.58043 Alpha virt. eigenvalues -- 3.58553 3.58707 3.58870 3.59716 3.59780 Alpha virt. eigenvalues -- 3.59976 3.60099 3.60592 3.61173 3.61700 Alpha virt. eigenvalues -- 3.62263 3.62439 3.63062 3.63250 3.64285 Alpha virt. eigenvalues -- 3.64530 3.65330 3.66098 3.66378 3.67163 Alpha virt. eigenvalues -- 3.67363 3.67514 3.68242 3.68688 3.69073 Alpha virt. eigenvalues -- 3.69881 3.70713 3.71582 3.72654 3.73459 Alpha virt. eigenvalues -- 3.73553 3.74165 3.74651 3.75362 3.75670 Alpha virt. eigenvalues -- 3.76389 3.76644 3.77450 3.77555 3.78236 Alpha virt. eigenvalues -- 3.78483 3.78880 3.78920 3.79195 3.79635 Alpha virt. eigenvalues -- 3.80269 3.80755 3.81358 3.82694 3.83730 Alpha virt. eigenvalues -- 3.84442 3.85365 3.86541 3.87060 3.87726 Alpha virt. eigenvalues -- 3.88468 3.88712 3.88885 3.89496 3.90272 Alpha virt. eigenvalues -- 3.91271 3.92172 3.92524 3.93391 3.93583 Alpha virt. eigenvalues -- 3.94601 3.94847 3.95061 3.95595 3.95925 Alpha virt. eigenvalues -- 3.96309 3.96572 3.97126 3.97692 3.97886 Alpha virt. eigenvalues -- 3.98433 3.98991 3.99905 4.00895 4.01337 Alpha virt. eigenvalues -- 4.03142 4.03209 4.03760 4.04674 4.04772 Alpha virt. eigenvalues -- 4.05922 4.09075 4.10498 4.11045 4.12552 Alpha virt. eigenvalues -- 4.15252 4.17717 4.18137 4.22159 4.22382 Alpha virt. eigenvalues -- 4.23139 4.24045 4.24362 4.24659 4.27486 Alpha virt. eigenvalues -- 4.47066 4.48016 4.50384 4.50957 4.51592 Alpha virt. eigenvalues -- 4.53241 4.54363 4.54464 4.55445 4.56302 Alpha virt. eigenvalues -- 4.62587 4.64120 4.65489 4.66918 4.72324 Alpha virt. eigenvalues -- 4.81692 4.84039 4.84245 4.85366 4.85655 Alpha virt. eigenvalues -- 4.86119 4.86302 4.91796 5.17084 5.24987 Alpha virt. eigenvalues -- 5.26534 5.27620 5.28862 5.29230 5.32308 Alpha virt. eigenvalues -- 5.42367 5.45140 5.51642 5.70961 5.82746 Alpha virt. eigenvalues -- 6.17497 6.85193 6.96863 6.99565 7.01959 Alpha virt. eigenvalues -- 7.05656 7.07982 7.09971 7.15095 7.18154 Alpha virt. eigenvalues -- 7.21501 7.28802 7.36041 7.45786 7.50628 Alpha virt. eigenvalues -- 7.56275 7.81126 14.45045 14.57330 14.57775 Alpha virt. eigenvalues -- 23.70761 23.72375 23.73730 23.78778 23.93969 Alpha virt. eigenvalues -- 23.95414 23.99794 24.00707 24.01100 24.01516 Alpha virt. eigenvalues -- 24.02251 24.02532 24.03417 24.03634 24.07056 Alpha virt. eigenvalues -- 24.08131 24.09297 24.10421 24.11009 24.11805 Alpha virt. eigenvalues -- 24.12517 24.12997 24.13165 24.13773 24.14185 Alpha virt. eigenvalues -- 24.14539 24.15159 24.19949 24.24244 50.06743 Alpha virt. eigenvalues -- 50.11482 50.12470 163.98209 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.688760 2 O -0.149532 3 C 0.149799 4 C -0.432711 5 C 0.061161 6 O -0.307134 7 O -0.260221 8 C 0.163598 9 C -0.486127 10 H 0.118301 11 H 0.126088 12 H 0.126145 13 H 0.132808 14 H 0.136927 15 H 0.150177 16 C 0.980886 17 C -0.565385 18 C -0.219869 19 C -0.115647 20 C -0.472756 21 C -0.088970 22 H 0.116524 23 H 0.078331 24 H 0.078809 25 H 0.078071 26 H 0.082627 27 H 0.124277 28 C 1.369129 29 C -0.338297 30 C -0.430453 31 C -0.090947 32 C -0.407846 33 C -0.540477 34 H 0.146644 35 H 0.086991 36 H 0.086239 37 H 0.087431 38 H 0.136517 39 C 0.837297 40 C -0.348688 41 C -0.594234 42 C -0.075130 43 C -0.288628 44 C -0.305735 45 H 0.120744 46 H 0.082708 47 H 0.083468 48 H 0.083958 49 H 0.129501 50 C 0.514723 51 C -0.280007 52 C -0.294719 53 C 0.020089 54 C -0.337622 55 C -0.346239 56 H 0.188568 57 H 0.089593 58 H 0.088692 59 H 0.089586 60 H 0.142210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.688760 2 O -0.149532 3 C 0.274076 4 C -0.282534 5 C 0.061161 6 O -0.307134 7 O -0.260221 8 C 0.433333 9 C -0.115594 16 C 0.980886 17 C -0.482759 18 C -0.141798 19 C -0.036837 20 C -0.394425 21 C 0.027554 28 C 1.369129 29 C -0.201780 30 C -0.343022 31 C -0.004708 32 C -0.320856 33 C -0.393833 39 C 0.837297 40 C -0.219187 41 C -0.510276 42 C 0.008338 43 C -0.205920 44 C -0.184991 50 C 0.514723 51 C -0.137797 52 C -0.205133 53 C 0.108781 54 C -0.248029 55 C -0.157671 Electronic spatial extent (au): = 13247.4423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6604 Y= 2.2370 Z= -0.3399 Tot= 3.4925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.0885 YY= -187.3035 ZZ= -192.1056 XY= -0.8725 XZ= -2.1435 YZ= -1.6135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2560 YY= 4.5290 ZZ= -0.2730 XY= -0.8725 XZ= -2.1435 YZ= -1.6135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9552 YYY= 44.2759 ZZZ= 23.2951 XYY= 1.5971 XXY= -2.0955 XXZ= -27.6604 XZZ= 3.5093 YZZ= 33.4735 YYZ= 17.6778 XYZ= -1.3424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8402.0050 YYYY= -5753.1730 ZZZZ= -3702.2421 XXXY= -52.3796 XXXZ= 71.2208 YYYX= -135.4580 YYYZ= -44.3963 ZZZX= -134.9756 ZZZY= 33.3942 XXYY= -2270.2716 XXZZ= -1998.7404 YYZZ= -1608.7926 XXYZ= -105.4967 YYXZ= -113.2975 ZZXY= 24.7743 N-N= 3.640107938218D+03 E-N=-1.122784214921D+04 KE= 1.682521491360D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C29H27O3P1\BESSELMAN\26 -Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C29H27 O3P Wittig lab cis-oxaphosphetane B3LYP/6-311+G(2d,p)\\0,1\P,-0.023978 6766,-0.0222142361,-0.0228679598\O,0.0027249104,-0.0266420402,1.625099 5633\C,1.4227533031,-0.0014710963,1.9791200674\C,2.049294779,-0.164490 1164,0.6107779052\C,2.7634919499,-1.3983288446,0.2577844285\O,2.633056 4362,-2.4921608317,0.7606247381\O,3.6003554922,-1.1834242309,-0.805608 1129\C,4.2913418863,-2.3482532326,-1.3025675907\C,5.1750970157,-1.9070 932837,-2.4503929966\H,4.5832011163,-1.4760025399,-3.2604877094\H,5.90 28479334,-1.1624836686,-2.1217979908\H,5.7206829325,-2.7662878673,-2.8 476937991\H,4.8724660725,-2.7869006184,-0.4893933884\H,3.553624182,-3. 0886314617,-1.6179544018\H,2.6018304941,0.7098796013,0.2866394434\C,1. 7267279727,-0.9564476552,3.1108598855\C,3.008649941,-0.9505851907,3.66 4318496\C,3.3229571053,-1.774724711,4.7359378893\C,2.3543012914,-2.614 9178212,5.2788713539\C,1.0732887179,-2.6160642756,4.7415604569\C,0.759 8176174,-1.7889383003,3.6660718271\H,-0.2420976452,-1.7875429081,3.258 5319591\H,0.3100527395,-3.262009669,5.1600950547\H,2.5975565689,-3.259 603435,6.1151104015\H,4.3252584658,-1.7629233451,5.1481142239\H,3.7712 311619,-0.3013336606,3.246595476\H,1.6212562412,1.0113666387,2.3429039 119\C,-0.0049658212,-1.6025930337,-0.9615882761\C,-0.3420797425,-2.764 0517165,-0.2636708186\C,-0.3609133364,-3.99261106,-0.911051247\C,-0.04 84106984,-4.0767585215,-2.2635478468\C,0.2881144713,-2.9237760124,-2.9 637903202\C,0.3150409635,-1.6914774276,-2.3172051453\H,0.571279911,-0. 8059920905,-2.8830483864\H,0.5272307067,-2.9777140829,-4.0195263091\H, -0.0660419027,-5.0352400933,-2.7684796305\H,-0.6151338877,-4.885995160 8,-0.353690329\H,-0.5838734542,-2.7145171934,0.790383808\C,-1.91342085 33,0.1654007981,0.0047053582\C,-2.6436511583,0.5085943769,1.1474508084 \C,-4.0282842658,0.6602106389,1.0969441634\C,-4.7125082318,0.475774550 5,-0.0974819607\C,-4.0009476551,0.1365491491,-1.2444486739\C,-2.621387 334,-0.0168745904,-1.1889916445\H,-2.0949114105,-0.2875477726,-2.09616 75312\H,-4.5209007859,-0.013123613,-2.1836193774\H,-5.7893159907,0.591 9546159,-0.1361679413\H,-4.5695138988,0.9224956542,1.9988750546\H,-2.1 299327175,0.6567953843,2.0858335757\C,0.3384776557,1.463024496,-1.0696 821275\C,-0.4766119576,2.5951137823,-0.9899742555\C,-0.184432346,3.733 3199533,-1.7361309117\C,0.9056995389,3.7445766745,-2.5965803763\C,1.72 16995501,2.6200374303,-2.6870735168\C,1.4559110352,1.4982650101,-1.912 8039555\H,2.1336947901,0.6558506558,-1.9559698641\H,2.57963547,2.62179 868,-3.348962125\H,1.1250255221,4.6255924691,-3.1880753576\H,-0.819393 1625,4.6068544892,-1.648380795\H,-1.3459499066,2.5945819855,-0.3470384 988\\Version=ES64L-G16RevC.01\State=1-A\HF=-1688.7576328\RMSD=7.577e-0 9\RMSF=6.094e-06\Dipole=-0.1051771,0.6603338,-1.2003719\Quadrupole=0.1 910872,0.4926285,-0.6837157,0.8957157,-3.7174166,-0.3172009\PG=C01 [X( C29H27O3P1)]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 1 days 22 hours 16 minutes 0.6 seconds. Elapsed time: 1 days 22 hours 24 minutes 27.6 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 82 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 26 11:49:53 2024. 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-1704971/93728/Gau-102778.chk" ----------------------------------------------------------- C29H27O3P Wittig lab cis-oxaphosphetane B3LYP/6-311+G(2d,p) ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0239786766,-0.0222142361,-0.0228679598 O,0,0.0027249104,-0.0266420402,1.6250995633 C,0,1.4227533031,-0.0014710963,1.9791200674 C,0,2.049294779,-0.1644901164,0.6107779052 C,0,2.7634919499,-1.3983288446,0.2577844285 O,0,2.6330564362,-2.4921608317,0.7606247381 O,0,3.6003554922,-1.1834242309,-0.8056081129 C,0,4.2913418863,-2.3482532326,-1.3025675907 C,0,5.1750970157,-1.9070932837,-2.4503929966 H,0,4.5832011163,-1.4760025399,-3.2604877094 H,0,5.9028479334,-1.1624836686,-2.1217979908 H,0,5.7206829325,-2.7662878673,-2.8476937991 H,0,4.8724660725,-2.7869006184,-0.4893933884 H,0,3.553624182,-3.0886314617,-1.6179544018 H,0,2.6018304941,0.7098796013,0.2866394434 C,0,1.7267279727,-0.9564476552,3.1108598855 C,0,3.008649941,-0.9505851907,3.664318496 C,0,3.3229571053,-1.774724711,4.7359378893 C,0,2.3543012914,-2.6149178212,5.2788713539 C,0,1.0732887179,-2.6160642756,4.7415604569 C,0,0.7598176174,-1.7889383003,3.6660718271 H,0,-0.2420976452,-1.7875429081,3.2585319591 H,0,0.3100527395,-3.262009669,5.1600950547 H,0,2.5975565689,-3.259603435,6.1151104015 H,0,4.3252584658,-1.7629233451,5.1481142239 H,0,3.7712311619,-0.3013336606,3.246595476 H,0,1.6212562412,1.0113666387,2.3429039119 C,0,-0.0049658212,-1.6025930337,-0.9615882761 C,0,-0.3420797425,-2.7640517165,-0.2636708186 C,0,-0.3609133364,-3.99261106,-0.911051247 C,0,-0.0484106984,-4.0767585215,-2.2635478468 C,0,0.2881144713,-2.9237760124,-2.9637903202 C,0,0.3150409635,-1.6914774276,-2.3172051453 H,0,0.571279911,-0.8059920905,-2.8830483864 H,0,0.5272307067,-2.9777140829,-4.0195263091 H,0,-0.0660419027,-5.0352400933,-2.7684796305 H,0,-0.6151338877,-4.8859951608,-0.353690329 H,0,-0.5838734542,-2.7145171934,0.790383808 C,0,-1.9134208533,0.1654007981,0.0047053582 C,0,-2.6436511583,0.5085943769,1.1474508084 C,0,-4.0282842658,0.6602106389,1.0969441634 C,0,-4.7125082318,0.4757745505,-0.0974819607 C,0,-4.0009476551,0.1365491491,-1.2444486739 C,0,-2.621387334,-0.0168745904,-1.1889916445 H,0,-2.0949114105,-0.2875477726,-2.0961675312 H,0,-4.5209007859,-0.013123613,-2.1836193774 H,0,-5.7893159907,0.5919546159,-0.1361679413 H,0,-4.5695138988,0.9224956542,1.9988750546 H,0,-2.1299327175,0.6567953843,2.0858335757 C,0,0.3384776557,1.463024496,-1.0696821275 C,0,-0.4766119576,2.5951137823,-0.9899742555 C,0,-0.184432346,3.7333199533,-1.7361309117 C,0,0.9056995389,3.7445766745,-2.5965803763 C,0,1.7216995501,2.6200374303,-2.6870735168 C,0,1.4559110352,1.4982650101,-1.9128039555 H,0,2.1336947901,0.6558506558,-1.9559698641 H,0,2.57963547,2.62179868,-3.348962125 H,0,1.1250255221,4.6255924691,-3.1880753576 H,0,-0.8193931625,4.6068544892,-1.648380795 H,0,-1.3459499066,2.5945819855,-0.3470384988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6482 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.1726 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.8382 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.8989 calculate D2E/DX2 analytically ! ! R5 R(1,50) 1.8529 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4637 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5138 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5117 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0943 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4687 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2109 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3702 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4427 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.5143 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0917 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.092 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3963 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.3915 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.3879 calculate D2E/DX2 analytically ! ! R24 R(17,26) 1.0851 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3925 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.0838 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.3891 calculate D2E/DX2 analytically ! ! R28 R(19,24) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.3925 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.0839 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.0816 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.3963 calculate D2E/DX2 analytically ! ! R33 R(28,33) 1.3957 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.3888 calculate D2E/DX2 analytically ! ! R35 R(29,38) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.3907 calculate D2E/DX2 analytically ! ! R37 R(30,37) 1.0832 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3903 calculate D2E/DX2 analytically ! ! R39 R(31,36) 1.0835 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.3919 calculate D2E/DX2 analytically ! ! R41 R(32,35) 1.0838 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0816 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.3989 calculate D2E/DX2 analytically ! ! R44 R(39,44) 1.3998 calculate D2E/DX2 analytically ! ! R45 R(40,41) 1.3938 calculate D2E/DX2 analytically ! ! R46 R(40,49) 1.08 calculate D2E/DX2 analytically ! ! R47 R(41,42) 1.3888 calculate D2E/DX2 analytically ! ! R48 R(41,48) 1.0841 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.3917 calculate D2E/DX2 analytically ! ! R50 R(42,47) 1.0837 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3892 calculate D2E/DX2 analytically ! ! R52 R(43,46) 1.0839 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.0832 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.3973 calculate D2E/DX2 analytically ! ! R55 R(50,55) 1.4003 calculate D2E/DX2 analytically ! ! R56 R(51,52) 1.392 calculate D2E/DX2 analytically ! ! R57 R(51,60) 1.0813 calculate D2E/DX2 analytically ! ! R58 R(52,53) 1.3888 calculate D2E/DX2 analytically ! ! R59 R(52,59) 1.0835 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.3923 calculate D2E/DX2 analytically ! ! R61 R(53,58) 1.0836 calculate D2E/DX2 analytically ! ! R62 R(54,55) 1.3887 calculate D2E/DX2 analytically ! ! R63 R(54,57) 1.0836 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 72.1064 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 120.5383 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 90.107 calculate D2E/DX2 analytically ! ! A4 A(2,1,50) 124.3243 calculate D2E/DX2 analytically ! ! A5 A(4,1,28) 94.7475 calculate D2E/DX2 analytically ! ! A6 A(4,1,39) 162.1281 calculate D2E/DX2 analytically ! ! A7 A(4,1,50) 91.7531 calculate D2E/DX2 analytically ! ! A8 A(28,1,39) 95.8916 calculate D2E/DX2 analytically ! ! A9 A(28,1,50) 113.4914 calculate D2E/DX2 analytically ! ! A10 A(39,1,50) 97.1027 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 104.9221 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 100.4316 calculate D2E/DX2 analytically ! ! A13 A(2,3,16) 111.4256 calculate D2E/DX2 analytically ! ! A14 A(2,3,27) 105.8009 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 121.7003 calculate D2E/DX2 analytically ! ! A16 A(4,3,27) 108.9705 calculate D2E/DX2 analytically ! ! A17 A(16,3,27) 107.4175 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 82.0453 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 116.6774 calculate D2E/DX2 analytically ! ! A20 A(1,4,15) 110.2678 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 120.5971 calculate D2E/DX2 analytically ! ! A22 A(3,4,15) 113.2304 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 110.9727 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 127.3497 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 110.5963 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 121.9889 calculate D2E/DX2 analytically ! ! A27 A(5,7,8) 115.6742 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 107.7828 calculate D2E/DX2 analytically ! ! A29 A(7,8,13) 108.8356 calculate D2E/DX2 analytically ! ! A30 A(7,8,14) 108.8705 calculate D2E/DX2 analytically ! ! A31 A(9,8,13) 111.7814 calculate D2E/DX2 analytically ! ! A32 A(9,8,14) 111.8982 calculate D2E/DX2 analytically ! ! A33 A(13,8,14) 107.6049 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.161 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 111.0732 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 109.7525 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.3809 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 108.1408 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.2347 calculate D2E/DX2 analytically ! ! A40 A(3,16,17) 118.6008 calculate D2E/DX2 analytically ! ! A41 A(3,16,21) 122.4756 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 118.8364 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 120.7605 calculate D2E/DX2 analytically ! ! A44 A(16,17,26) 119.6766 calculate D2E/DX2 analytically ! ! A45 A(18,17,26) 119.5604 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 120.1187 calculate D2E/DX2 analytically ! ! A47 A(17,18,25) 119.7748 calculate D2E/DX2 analytically ! ! A48 A(19,18,25) 120.1065 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 119.4178 calculate D2E/DX2 analytically ! ! A50 A(18,19,24) 120.2476 calculate D2E/DX2 analytically ! ! A51 A(20,19,24) 120.3343 calculate D2E/DX2 analytically ! ! A52 A(19,20,21) 120.387 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 120.0306 calculate D2E/DX2 analytically ! ! A54 A(21,20,23) 119.5823 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 120.4715 calculate D2E/DX2 analytically ! ! A56 A(16,21,22) 119.5087 calculate D2E/DX2 analytically ! ! A57 A(20,21,22) 120.0194 calculate D2E/DX2 analytically ! ! A58 A(1,28,29) 117.2179 calculate D2E/DX2 analytically ! ! A59 A(1,28,33) 123.5809 calculate D2E/DX2 analytically ! ! A60 A(29,28,33) 119.1994 calculate D2E/DX2 analytically ! ! A61 A(28,29,30) 120.4045 calculate D2E/DX2 analytically ! ! A62 A(28,29,38) 120.1672 calculate D2E/DX2 analytically ! ! A63 A(30,29,38) 119.4267 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.253 calculate D2E/DX2 analytically ! ! A65 A(29,30,37) 119.5317 calculate D2E/DX2 analytically ! ! A66 A(31,30,37) 120.2144 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 119.6067 calculate D2E/DX2 analytically ! ! A68 A(30,31,36) 120.2052 calculate D2E/DX2 analytically ! ! A69 A(32,31,36) 120.188 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.3265 calculate D2E/DX2 analytically ! ! A71 A(31,32,35) 120.1814 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 119.4914 calculate D2E/DX2 analytically ! ! A73 A(28,33,32) 120.208 calculate D2E/DX2 analytically ! ! A74 A(28,33,34) 120.6834 calculate D2E/DX2 analytically ! ! A75 A(32,33,34) 119.1015 calculate D2E/DX2 analytically ! ! A76 A(1,39,40) 123.7451 calculate D2E/DX2 analytically ! ! A77 A(1,39,44) 118.5547 calculate D2E/DX2 analytically ! ! A78 A(40,39,44) 117.6819 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 121.041 calculate D2E/DX2 analytically ! ! A80 A(39,40,49) 119.6787 calculate D2E/DX2 analytically ! ! A81 A(41,40,49) 119.2801 calculate D2E/DX2 analytically ! ! A82 A(40,41,42) 120.4066 calculate D2E/DX2 analytically ! ! A83 A(40,41,48) 119.4811 calculate D2E/DX2 analytically ! ! A84 A(42,41,48) 120.1122 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 119.2915 calculate D2E/DX2 analytically ! ! A86 A(41,42,47) 120.3959 calculate D2E/DX2 analytically ! ! A87 A(43,42,47) 120.3123 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 120.1164 calculate D2E/DX2 analytically ! ! A89 A(42,43,46) 120.1649 calculate D2E/DX2 analytically ! ! A90 A(44,43,46) 119.7183 calculate D2E/DX2 analytically ! ! A91 A(39,44,43) 121.4622 calculate D2E/DX2 analytically ! ! A92 A(39,44,45) 120.0594 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 118.478 calculate D2E/DX2 analytically ! ! A94 A(1,50,51) 120.2065 calculate D2E/DX2 analytically ! ! A95 A(1,50,55) 121.0948 calculate D2E/DX2 analytically ! ! A96 A(51,50,55) 118.6511 calculate D2E/DX2 analytically ! ! A97 A(50,51,52) 120.6291 calculate D2E/DX2 analytically ! ! A98 A(50,51,60) 120.168 calculate D2E/DX2 analytically ! ! A99 A(52,51,60) 119.2028 calculate D2E/DX2 analytically ! ! A100 A(51,52,53) 120.2306 calculate D2E/DX2 analytically ! ! A101 A(51,52,59) 119.5259 calculate D2E/DX2 analytically ! ! A102 A(53,52,59) 120.2407 calculate D2E/DX2 analytically ! ! A103 A(52,53,54) 119.5861 calculate D2E/DX2 analytically ! ! A104 A(52,53,58) 120.242 calculate D2E/DX2 analytically ! ! A105 A(54,53,58) 120.1701 calculate D2E/DX2 analytically ! ! A106 A(53,54,55) 120.2654 calculate D2E/DX2 analytically ! ! A107 A(53,54,57) 120.1592 calculate D2E/DX2 analytically ! ! A108 A(55,54,57) 119.5654 calculate D2E/DX2 analytically ! ! A109 A(50,55,54) 120.5819 calculate D2E/DX2 analytically ! ! A110 A(50,55,56) 120.2832 calculate D2E/DX2 analytically ! ! A111 A(54,55,56) 119.1266 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 4.9569 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) 89.8223 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) -173.2694 calculate D2E/DX2 analytically ! ! D4 D(50,1,2,3) -74.5848 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -4.6757 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 115.6531 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -116.5732 calculate D2E/DX2 analytically ! ! D8 D(28,1,4,3) -125.2707 calculate D2E/DX2 analytically ! ! D9 D(28,1,4,5) -4.9419 calculate D2E/DX2 analytically ! ! D10 D(28,1,4,15) 122.8319 calculate D2E/DX2 analytically ! ! D11 D(39,1,4,3) 1.1128 calculate D2E/DX2 analytically ! ! D12 D(39,1,4,5) 121.4416 calculate D2E/DX2 analytically ! ! D13 D(39,1,4,15) -110.7847 calculate D2E/DX2 analytically ! ! D14 D(50,1,4,3) 120.9815 calculate D2E/DX2 analytically ! ! D15 D(50,1,4,5) -118.6898 calculate D2E/DX2 analytically ! ! D16 D(50,1,4,15) 9.084 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,29) 17.4984 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,33) -163.0058 calculate D2E/DX2 analytically ! ! D19 D(4,1,28,29) 89.5015 calculate D2E/DX2 analytically ! ! D20 D(4,1,28,33) -91.0027 calculate D2E/DX2 analytically ! ! D21 D(39,1,28,29) -76.1169 calculate D2E/DX2 analytically ! ! D22 D(39,1,28,33) 103.3788 calculate D2E/DX2 analytically ! ! D23 D(50,1,28,29) -176.5093 calculate D2E/DX2 analytically ! ! D24 D(50,1,28,33) 2.9865 calculate D2E/DX2 analytically ! ! D25 D(2,1,39,40) 13.4509 calculate D2E/DX2 analytically ! ! D26 D(2,1,39,44) -168.1429 calculate D2E/DX2 analytically ! ! D27 D(4,1,39,40) 7.9432 calculate D2E/DX2 analytically ! ! D28 D(4,1,39,44) -173.6505 calculate D2E/DX2 analytically ! ! D29 D(28,1,39,40) 134.1817 calculate D2E/DX2 analytically ! ! D30 D(28,1,39,44) -47.412 calculate D2E/DX2 analytically ! ! D31 D(50,1,39,40) -111.1928 calculate D2E/DX2 analytically ! ! D32 D(50,1,39,44) 67.2135 calculate D2E/DX2 analytically ! ! D33 D(2,1,50,51) -62.541 calculate D2E/DX2 analytically ! ! D34 D(2,1,50,55) 114.9178 calculate D2E/DX2 analytically ! ! D35 D(4,1,50,51) -131.9733 calculate D2E/DX2 analytically ! ! D36 D(4,1,50,55) 45.4855 calculate D2E/DX2 analytically ! ! D37 D(28,1,50,51) 132.0807 calculate D2E/DX2 analytically ! ! D38 D(28,1,50,55) -50.4604 calculate D2E/DX2 analytically ! ! D39 D(39,1,50,51) 32.4705 calculate D2E/DX2 analytically ! ! D40 D(39,1,50,55) -150.0707 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) -6.892 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,16) -137.1491 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,27) 106.413 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) 5.0956 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -111.2655 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,15) 113.7981 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,1) 128.4811 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,5) 12.12 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,15) -122.8163 calculate D2E/DX2 analytically ! ! D50 D(27,3,4,1) -105.7628 calculate D2E/DX2 analytically ! ! D51 D(27,3,4,5) 137.8761 calculate D2E/DX2 analytically ! ! D52 D(27,3,4,15) 2.9398 calculate D2E/DX2 analytically ! ! D53 D(2,3,16,17) -173.3218 calculate D2E/DX2 analytically ! ! D54 D(2,3,16,21) 3.2411 calculate D2E/DX2 analytically ! ! D55 D(4,3,16,17) 68.5809 calculate D2E/DX2 analytically ! ! D56 D(4,3,16,21) -114.8563 calculate D2E/DX2 analytically ! ! D57 D(27,3,16,17) -57.8751 calculate D2E/DX2 analytically ! ! D58 D(27,3,16,21) 118.6878 calculate D2E/DX2 analytically ! ! D59 D(1,4,5,6) -74.0743 calculate D2E/DX2 analytically ! ! D60 D(1,4,5,7) 103.0094 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,6) 22.6555 calculate D2E/DX2 analytically ! ! D62 D(3,4,5,7) -160.2608 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,6) 158.4964 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,7) -24.4199 calculate D2E/DX2 analytically ! ! D65 D(4,5,7,8) -175.9979 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) 1.2689 calculate D2E/DX2 analytically ! ! D67 D(5,7,8,9) -179.0989 calculate D2E/DX2 analytically ! ! D68 D(5,7,8,13) -57.6899 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,14) 59.3307 calculate D2E/DX2 analytically ! ! D70 D(7,8,9,10) -60.8116 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,11) 59.9539 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,12) 179.6018 calculate D2E/DX2 analytically ! ! D73 D(13,8,9,10) 179.6317 calculate D2E/DX2 analytically ! ! D74 D(13,8,9,11) -59.6027 calculate D2E/DX2 analytically ! ! D75 D(13,8,9,12) 60.0452 calculate D2E/DX2 analytically ! ! D76 D(14,8,9,10) 58.8577 calculate D2E/DX2 analytically ! ! D77 D(14,8,9,11) 179.6233 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,12) -60.7289 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) 177.7034 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,26) -2.8715 calculate D2E/DX2 analytically ! ! D81 D(21,16,17,18) 1.0134 calculate D2E/DX2 analytically ! ! D82 D(21,16,17,26) -179.5616 calculate D2E/DX2 analytically ! ! D83 D(3,16,21,20) -177.5405 calculate D2E/DX2 analytically ! ! D84 D(3,16,21,22) 2.2281 calculate D2E/DX2 analytically ! ! D85 D(17,16,21,20) -0.9854 calculate D2E/DX2 analytically ! ! D86 D(17,16,21,22) 178.7832 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) -0.4134 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,25) 179.521 calculate D2E/DX2 analytically ! ! D89 D(26,17,18,19) -179.8391 calculate D2E/DX2 analytically ! ! D90 D(26,17,18,25) 0.0952 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,20) -0.2258 calculate D2E/DX2 analytically ! ! D92 D(17,18,19,24) 179.964 calculate D2E/DX2 analytically ! ! D93 D(25,18,19,20) 179.8401 calculate D2E/DX2 analytically ! ! D94 D(25,18,19,24) 0.0299 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,21) 0.2513 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,23) -179.6527 calculate D2E/DX2 analytically ! ! D97 D(24,19,20,21) -179.9387 calculate D2E/DX2 analytically ! ! D98 D(24,19,20,23) 0.1573 calculate D2E/DX2 analytically ! ! D99 D(19,20,21,16) 0.3628 calculate D2E/DX2 analytically ! ! D100 D(19,20,21,22) -179.4046 calculate D2E/DX2 analytically ! ! D101 D(23,20,21,16) -179.7327 calculate D2E/DX2 analytically ! ! D102 D(23,20,21,22) 0.4998 calculate D2E/DX2 analytically ! ! D103 D(1,28,29,30) 179.4127 calculate D2E/DX2 analytically ! ! D104 D(1,28,29,38) -1.0596 calculate D2E/DX2 analytically ! ! D105 D(33,28,29,30) -0.106 calculate D2E/DX2 analytically ! ! D106 D(33,28,29,38) 179.4216 calculate D2E/DX2 analytically ! ! D107 D(1,28,33,32) -179.0433 calculate D2E/DX2 analytically ! ! D108 D(1,28,33,34) -0.023 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,32) 0.443 calculate D2E/DX2 analytically ! ! D110 D(29,28,33,34) 179.4633 calculate D2E/DX2 analytically ! ! D111 D(28,29,30,31) -0.2332 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,37) 179.4099 calculate D2E/DX2 analytically ! ! D113 D(38,29,30,31) -179.7643 calculate D2E/DX2 analytically ! ! D114 D(38,29,30,37) -0.1212 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,32) 0.2348 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,36) -179.8287 calculate D2E/DX2 analytically ! ! D117 D(37,30,31,32) -179.4058 calculate D2E/DX2 analytically ! ! D118 D(37,30,31,36) 0.5307 calculate D2E/DX2 analytically ! ! D119 D(30,31,32,33) 0.1032 calculate D2E/DX2 analytically ! ! D120 D(30,31,32,35) -179.6154 calculate D2E/DX2 analytically ! ! D121 D(36,31,32,33) -179.8332 calculate D2E/DX2 analytically ! ! D122 D(36,31,32,35) 0.4482 calculate D2E/DX2 analytically ! ! D123 D(31,32,33,28) -0.4445 calculate D2E/DX2 analytically ! ! D124 D(31,32,33,34) -179.4802 calculate D2E/DX2 analytically ! ! D125 D(35,32,33,28) 179.276 calculate D2E/DX2 analytically ! ! D126 D(35,32,33,34) 0.2403 calculate D2E/DX2 analytically ! ! D127 D(1,39,40,41) 178.558 calculate D2E/DX2 analytically ! ! D128 D(1,39,40,49) -1.5938 calculate D2E/DX2 analytically ! ! D129 D(44,39,40,41) 0.1387 calculate D2E/DX2 analytically ! ! D130 D(44,39,40,49) 179.987 calculate D2E/DX2 analytically ! ! D131 D(1,39,44,43) -178.4783 calculate D2E/DX2 analytically ! ! D132 D(1,39,44,45) 1.7692 calculate D2E/DX2 analytically ! ! D133 D(40,39,44,43) 0.0253 calculate D2E/DX2 analytically ! ! D134 D(40,39,44,45) -179.7273 calculate D2E/DX2 analytically ! ! D135 D(39,40,41,42) -0.1806 calculate D2E/DX2 analytically ! ! D136 D(39,40,41,48) 179.738 calculate D2E/DX2 analytically ! ! D137 D(49,40,41,42) 179.9705 calculate D2E/DX2 analytically ! ! D138 D(49,40,41,48) -0.1109 calculate D2E/DX2 analytically ! ! D139 D(40,41,42,43) 0.0543 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,47) 179.8894 calculate D2E/DX2 analytically ! ! D141 D(48,41,42,43) -179.8638 calculate D2E/DX2 analytically ! ! D142 D(48,41,42,47) -0.0287 calculate D2E/DX2 analytically ! ! D143 D(41,42,43,44) 0.1079 calculate D2E/DX2 analytically ! ! D144 D(41,42,43,46) 179.851 calculate D2E/DX2 analytically ! ! D145 D(47,42,43,44) -179.7273 calculate D2E/DX2 analytically ! ! D146 D(47,42,43,46) 0.0157 calculate D2E/DX2 analytically ! ! D147 D(42,43,44,39) -0.1491 calculate D2E/DX2 analytically ! ! D148 D(42,43,44,45) 179.6072 calculate D2E/DX2 analytically ! ! D149 D(46,43,44,39) -179.8933 calculate D2E/DX2 analytically ! ! D150 D(46,43,44,45) -0.1369 calculate D2E/DX2 analytically ! ! D151 D(1,50,51,52) 177.6548 calculate D2E/DX2 analytically ! ! D152 D(1,50,51,60) -2.5057 calculate D2E/DX2 analytically ! ! D153 D(55,50,51,52) 0.1344 calculate D2E/DX2 analytically ! ! D154 D(55,50,51,60) 179.9739 calculate D2E/DX2 analytically ! ! D155 D(1,50,55,54) -179.6274 calculate D2E/DX2 analytically ! ! D156 D(1,50,55,56) -0.6812 calculate D2E/DX2 analytically ! ! D157 D(51,50,55,54) -2.1299 calculate D2E/DX2 analytically ! ! D158 D(51,50,55,56) 176.8163 calculate D2E/DX2 analytically ! ! D159 D(50,51,52,53) 1.6136 calculate D2E/DX2 analytically ! ! D160 D(50,51,52,59) -179.0052 calculate D2E/DX2 analytically ! ! D161 D(60,51,52,53) -178.2275 calculate D2E/DX2 analytically ! ! D162 D(60,51,52,59) 1.1537 calculate D2E/DX2 analytically ! ! D163 D(51,52,53,54) -1.3693 calculate D2E/DX2 analytically ! ! D164 D(51,52,53,58) 179.1247 calculate D2E/DX2 analytically ! ! D165 D(59,52,53,54) 179.2539 calculate D2E/DX2 analytically ! ! D166 D(59,52,53,58) -0.252 calculate D2E/DX2 analytically ! ! D167 D(52,53,54,55) -0.6213 calculate D2E/DX2 analytically ! ! D168 D(52,53,54,57) -179.4691 calculate D2E/DX2 analytically ! ! D169 D(58,53,54,55) 178.885 calculate D2E/DX2 analytically ! ! D170 D(58,53,54,57) 0.0372 calculate D2E/DX2 analytically ! ! D171 D(53,54,55,50) 2.3922 calculate D2E/DX2 analytically ! ! D172 D(53,54,55,56) -176.5661 calculate D2E/DX2 analytically ! ! D173 D(57,54,55,50) -178.7531 calculate D2E/DX2 analytically ! ! D174 D(57,54,55,56) 2.2886 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 C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 0.785158 -0.270381 -0.235061 2 8 0 -0.126694 -1.524901 -0.792946 3 6 0 -1.273204 -0.894812 -1.449412 4 6 0 -1.040234 0.553815 -1.076996 5 6 0 -1.944367 1.240958 -0.145643 6 8 0 -2.666997 0.735534 0.684226 7 8 0 -1.833254 2.599942 -0.280347 8 6 0 -2.609659 3.385583 0.647673 9 6 0 -2.373229 4.846662 0.327520 10 1 0 -1.319152 5.109121 0.439195 11 1 0 -2.679534 5.079197 -0.694313 12 1 0 -2.953750 5.472690 1.009290 13 1 0 -3.661790 3.113664 0.545450 14 1 0 -2.301622 3.136658 1.665025 15 1 0 -0.810074 1.182671 -1.929317 16 6 0 -2.563506 -1.604956 -1.108774 17 6 0 -3.733339 -1.217102 -1.765078 18 6 0 -4.933629 -1.870158 -1.521797 19 6 0 -4.981803 -2.931163 -0.621274 20 6 0 -3.818999 -3.330747 0.025191 21 6 0 -2.615713 -2.674080 -0.219694 22 1 0 -1.711994 -2.996335 0.279675 23 1 0 -3.844021 -4.159095 0.723875 24 1 0 -5.917851 -3.442106 -0.429335 25 1 0 -5.833610 -1.550817 -2.034332 26 1 0 -3.706679 -0.389692 -2.466670 27 1 0 -1.105697 -1.017266 -2.523902 28 6 0 0.500569 0.415885 1.446367 29 6 0 -0.220140 -0.373514 2.344781 30 6 0 -0.463030 0.075075 3.636519 31 6 0 0.014211 1.314407 4.049173 32 6 0 0.732398 2.104958 3.159120 33 6 0 0.972050 1.662243 1.861458 34 1 0 1.540300 2.289625 1.188105 35 1 0 1.114000 3.069669 3.472771 36 1 0 -0.173355 1.662412 5.057967 37 1 0 -1.031963 -0.544731 4.318847 38 1 0 -0.601180 -1.338769 2.036495 39 6 0 2.149985 -1.486428 0.279167 40 6 0 2.198554 -2.821207 -0.136635 41 6 0 3.243955 -3.657359 0.251611 42 6 0 4.265260 -3.176551 1.060680 43 6 0 4.233650 -1.850254 1.481230 44 6 0 3.188136 -1.021202 1.094741 45 1 0 3.186712 0.004655 1.442626 46 1 0 5.022106 -1.460875 2.114882 47 1 0 5.077078 -3.827325 1.363918 48 1 0 3.254130 -4.688811 -0.081864 49 1 0 1.414045 -3.213987 -0.766479 50 6 0 1.837028 0.814530 -1.307286 51 6 0 2.907548 0.270882 -2.021979 52 6 0 3.673496 1.068206 -2.867692 53 6 0 3.401844 2.425130 -2.985368 54 6 0 2.340262 2.977916 -2.273956 55 6 0 1.549232 2.176195 -1.461537 56 1 0 0.695354 2.613562 -0.961019 57 1 0 2.114701 4.033801 -2.365518 58 1 0 4.006913 3.048703 -3.632830 59 1 0 4.489430 0.624642 -3.425760 60 1 0 3.151735 -0.777588 -1.920994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484869 0.1136800 0.0966877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1127 symmetry adapted cartesian basis functions of A symmetry. There are 1061 symmetry adapted basis functions of A symmetry. 1061 basis functions, 1616 primitive gaussians, 1127 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.1079382185 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 1061 RedAO= T EigKep= 1.01D-06 NBF= 1061 NBsUse= 1053 1.00D-06 EigRej= 7.88D-07 NBFU= 1053 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93728/Gau-102778.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) = -1688.75763279 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1053 NBasis= 1061 NAE= 120 NBE= 120 NFC= 0 NFV= 0 NROrb= 1053 NOA= 120 NOB= 120 NVA= 933 NVB= 933 **** Warning!!: The largest alpha MO coefficient is 0.13439318D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 182 vectors produced by pass 0 Test12= 1.12D-13 1.00D-09 XBig12= 4.43D+02 5.52D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.12D-13 1.00D-09 XBig12= 1.47D+02 1.41D+00. 180 vectors produced by pass 2 Test12= 1.12D-13 1.00D-09 XBig12= 1.13D+00 6.92D-02. 180 vectors produced by pass 3 Test12= 1.12D-13 1.00D-09 XBig12= 5.66D-03 4.51D-03. 180 vectors produced by pass 4 Test12= 1.12D-13 1.00D-09 XBig12= 1.88D-05 2.31D-04. 176 vectors produced by pass 5 Test12= 1.12D-13 1.00D-09 XBig12= 3.46D-08 8.10D-06. 59 vectors produced by pass 6 Test12= 1.12D-13 1.00D-09 XBig12= 4.90D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 1.12D-13 1.00D-09 XBig12= 6.78D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1140 with 183 vectors. Isotropic polarizability for W= 0.000000 374.21 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.14653 -19.14883 -19.14359 -19.08800 -10.27815 Alpha occ. eigenvalues -- -10.23503 -10.21640 -10.19934 -10.19246 -10.19039 Alpha occ. eigenvalues -- -10.19032 -10.19021 -10.18810 -10.18741 -10.18502 Alpha occ. eigenvalues -- -10.18174 -10.18166 -10.18029 -10.17873 -10.17627 Alpha occ. eigenvalues -- -10.17607 -10.17540 -10.17507 -10.17459 -10.17414 Alpha occ. eigenvalues -- -10.17244 -10.16562 -10.16469 -10.16461 -10.16433 Alpha occ. eigenvalues -- -10.16314 -10.16182 -10.15893 -6.62819 -4.79084 Alpha occ. eigenvalues -- -4.78977 -4.78830 -1.08504 -1.04984 -0.99937 Alpha occ. eigenvalues -- -0.87732 -0.86855 -0.85906 -0.85348 -0.78920 Alpha occ. eigenvalues -- -0.78588 -0.76743 -0.76523 -0.76103 -0.75671 Alpha occ. eigenvalues -- -0.74888 -0.74736 -0.74058 -0.72902 -0.68334 Alpha occ. eigenvalues -- -0.65527 -0.62559 -0.62076 -0.61690 -0.61250 Alpha occ. eigenvalues -- -0.60759 -0.60286 -0.60004 -0.58260 -0.57420 Alpha occ. eigenvalues -- -0.54901 -0.53669 -0.52842 -0.52407 -0.51378 Alpha occ. eigenvalues -- -0.49668 -0.48393 -0.48056 -0.47820 -0.47033 Alpha occ. eigenvalues -- -0.46810 -0.46315 -0.45917 -0.45488 -0.45182 Alpha occ. eigenvalues -- -0.44949 -0.44084 -0.43928 -0.43887 -0.43123 Alpha occ. eigenvalues -- -0.42580 -0.42423 -0.42234 -0.41500 -0.41323 Alpha occ. eigenvalues -- -0.40211 -0.39668 -0.39197 -0.38651 -0.37995 Alpha occ. eigenvalues -- -0.37681 -0.37041 -0.36688 -0.36364 -0.36071 Alpha occ. eigenvalues -- -0.35602 -0.35459 -0.34854 -0.34683 -0.34248 Alpha occ. eigenvalues -- -0.34005 -0.33274 -0.32586 -0.30747 -0.29260 Alpha occ. eigenvalues -- -0.28122 -0.27360 -0.27083 -0.26795 -0.26186 Alpha occ. eigenvalues -- -0.25791 -0.24884 -0.24745 -0.23849 -0.22506 Alpha virt. eigenvalues -- -0.05042 -0.03443 -0.02932 -0.02380 -0.01941 Alpha virt. eigenvalues -- -0.01241 -0.00996 -0.00827 -0.00333 0.00325 Alpha virt. eigenvalues -- 0.00456 0.00575 0.01107 0.01565 0.01967 Alpha virt. eigenvalues -- 0.02114 0.02222 0.02726 0.03161 0.03616 Alpha virt. eigenvalues -- 0.03814 0.04218 0.04351 0.04707 0.04863 Alpha virt. eigenvalues -- 0.05142 0.05494 0.05889 0.06011 0.06229 Alpha virt. eigenvalues -- 0.06592 0.07009 0.07163 0.07467 0.07588 Alpha virt. eigenvalues -- 0.08229 0.08282 0.08510 0.08719 0.09037 Alpha virt. eigenvalues -- 0.09073 0.09333 0.09457 0.09629 0.09693 Alpha virt. eigenvalues -- 0.10028 0.10563 0.10964 0.11191 0.11253 Alpha virt. eigenvalues -- 0.11658 0.11798 0.12272 0.12399 0.12426 Alpha virt. eigenvalues -- 0.12816 0.13068 0.13218 0.13460 0.13542 Alpha virt. eigenvalues -- 0.13623 0.14213 0.14330 0.14681 0.14820 Alpha virt. eigenvalues -- 0.14927 0.15157 0.15345 0.15647 0.15728 Alpha virt. eigenvalues -- 0.16132 0.16240 0.16342 0.16430 0.16687 Alpha virt. eigenvalues -- 0.16947 0.17003 0.17444 0.17729 0.17906 Alpha virt. eigenvalues -- 0.17971 0.18105 0.18354 0.18477 0.18625 Alpha virt. eigenvalues -- 0.18898 0.19265 0.19313 0.19447 0.19510 Alpha virt. eigenvalues -- 0.19797 0.19891 0.20142 0.20158 0.20344 Alpha virt. eigenvalues -- 0.20571 0.20888 0.20934 0.21036 0.21285 Alpha virt. eigenvalues -- 0.21354 0.21544 0.21833 0.21967 0.22162 Alpha virt. eigenvalues -- 0.22254 0.22349 0.22755 0.22994 0.23090 Alpha virt. eigenvalues -- 0.23334 0.23443 0.23641 0.23890 0.24335 Alpha virt. eigenvalues -- 0.24411 0.24458 0.24714 0.24896 0.25210 Alpha virt. eigenvalues -- 0.25357 0.25618 0.25705 0.25863 0.25971 Alpha virt. eigenvalues -- 0.26336 0.26484 0.26766 0.27126 0.27148 Alpha virt. eigenvalues -- 0.27374 0.27402 0.28050 0.28156 0.28479 Alpha virt. eigenvalues -- 0.28768 0.28805 0.29169 0.29374 0.29422 Alpha virt. eigenvalues -- 0.29617 0.29834 0.29908 0.30136 0.30422 Alpha virt. eigenvalues -- 0.30639 0.30871 0.30923 0.31168 0.31419 Alpha virt. eigenvalues -- 0.31925 0.32007 0.32258 0.32354 0.32463 Alpha virt. eigenvalues -- 0.33160 0.33387 0.33500 0.33640 0.34091 Alpha virt. eigenvalues -- 0.34351 0.34688 0.35115 0.35384 0.35691 Alpha virt. eigenvalues -- 0.35797 0.36385 0.36651 0.36914 0.37406 Alpha virt. eigenvalues -- 0.37935 0.38764 0.38841 0.39009 0.39552 Alpha virt. eigenvalues -- 0.39660 0.39903 0.40073 0.40780 0.41414 Alpha virt. eigenvalues -- 0.41624 0.42052 0.42508 0.43256 0.43782 Alpha virt. eigenvalues -- 0.44315 0.44674 0.45090 0.45243 0.46107 Alpha virt. eigenvalues -- 0.46454 0.47241 0.47825 0.48383 0.48737 Alpha virt. eigenvalues -- 0.49124 0.49322 0.49422 0.49906 0.50140 Alpha virt. eigenvalues -- 0.50491 0.50955 0.51419 0.51503 0.51773 Alpha virt. eigenvalues -- 0.52034 0.52121 0.52440 0.52486 0.52728 Alpha virt. eigenvalues -- 0.53016 0.53543 0.53792 0.53812 0.54029 Alpha virt. eigenvalues -- 0.54622 0.54801 0.55120 0.55830 0.56077 Alpha virt. eigenvalues -- 0.56614 0.56786 0.56814 0.56941 0.57663 Alpha virt. eigenvalues -- 0.58093 0.58234 0.58573 0.58772 0.59221 Alpha virt. eigenvalues -- 0.59421 0.59885 0.60412 0.60559 0.61003 Alpha virt. eigenvalues -- 0.61257 0.61401 0.61969 0.62154 0.62518 Alpha virt. eigenvalues -- 0.62731 0.63032 0.63192 0.63545 0.63871 Alpha virt. eigenvalues -- 0.64117 0.64317 0.64377 0.64980 0.65019 Alpha virt. eigenvalues -- 0.65328 0.65594 0.65970 0.66228 0.66313 Alpha virt. eigenvalues -- 0.66659 0.66838 0.67065 0.67261 0.67446 Alpha virt. eigenvalues -- 0.67789 0.67955 0.68216 0.68420 0.68491 Alpha virt. eigenvalues -- 0.68850 0.69403 0.69464 0.69533 0.70183 Alpha virt. eigenvalues -- 0.70300 0.70532 0.71043 0.71437 0.71618 Alpha virt. eigenvalues -- 0.71868 0.72227 0.72512 0.72822 0.73147 Alpha virt. eigenvalues -- 0.73523 0.73934 0.74089 0.74356 0.74554 Alpha virt. eigenvalues -- 0.74928 0.75208 0.75405 0.75505 0.75862 Alpha virt. eigenvalues -- 0.76316 0.76912 0.77041 0.77351 0.77865 Alpha virt. eigenvalues -- 0.77929 0.78047 0.78534 0.79097 0.79216 Alpha virt. eigenvalues -- 0.79403 0.79796 0.80146 0.80197 0.80495 Alpha virt. eigenvalues -- 0.80672 0.80837 0.81134 0.81578 0.81631 Alpha virt. eigenvalues -- 0.81964 0.82103 0.82291 0.82439 0.83011 Alpha virt. eigenvalues -- 0.83382 0.83605 0.83760 0.83903 0.84119 Alpha virt. eigenvalues -- 0.84523 0.84656 0.85014 0.85176 0.85750 Alpha virt. eigenvalues -- 0.86121 0.86334 0.86682 0.87065 0.87173 Alpha virt. eigenvalues -- 0.87576 0.87976 0.88423 0.88706 0.89306 Alpha virt. eigenvalues -- 0.89422 0.90005 0.90299 0.90725 0.90882 Alpha virt. eigenvalues -- 0.91463 0.92024 0.92152 0.92760 0.93163 Alpha virt. eigenvalues -- 0.93881 0.94883 0.95508 0.96022 0.96681 Alpha virt. eigenvalues -- 0.96949 0.97733 0.98137 0.98331 0.99121 Alpha virt. eigenvalues -- 0.99248 1.00060 1.00381 1.00463 1.01018 Alpha virt. eigenvalues -- 1.01423 1.02225 1.02770 1.03332 1.04173 Alpha virt. eigenvalues -- 1.04748 1.05492 1.05812 1.06592 1.06967 Alpha virt. eigenvalues -- 1.07666 1.08060 1.08513 1.09573 1.11642 Alpha virt. eigenvalues -- 1.12141 1.12338 1.12411 1.13078 1.13643 Alpha virt. eigenvalues -- 1.14377 1.15560 1.15852 1.16267 1.16655 Alpha virt. eigenvalues -- 1.17469 1.18099 1.18307 1.18649 1.19191 Alpha virt. eigenvalues -- 1.20170 1.20398 1.20690 1.20796 1.21256 Alpha virt. eigenvalues -- 1.21919 1.22336 1.22930 1.23616 1.23747 Alpha virt. eigenvalues -- 1.24281 1.24702 1.24982 1.25663 1.25712 Alpha virt. eigenvalues -- 1.26291 1.26433 1.27448 1.27631 1.27976 Alpha virt. eigenvalues -- 1.28513 1.29421 1.29969 1.30237 1.30735 Alpha virt. eigenvalues -- 1.31400 1.31649 1.32552 1.32641 1.33082 Alpha virt. eigenvalues -- 1.33323 1.33553 1.33953 1.34501 1.34771 Alpha virt. eigenvalues -- 1.35126 1.35407 1.35745 1.35873 1.36480 Alpha virt. eigenvalues -- 1.36602 1.37249 1.37587 1.37841 1.38067 Alpha virt. eigenvalues -- 1.38470 1.38823 1.39117 1.39423 1.39966 Alpha virt. eigenvalues -- 1.40169 1.40542 1.40907 1.41509 1.42090 Alpha virt. eigenvalues -- 1.42703 1.43914 1.44112 1.44312 1.45208 Alpha virt. eigenvalues -- 1.45477 1.46293 1.46818 1.47436 1.47847 Alpha virt. eigenvalues -- 1.48931 1.49183 1.49675 1.50267 1.50949 Alpha virt. eigenvalues -- 1.51336 1.52044 1.52809 1.53243 1.54271 Alpha virt. eigenvalues -- 1.54724 1.55165 1.55527 1.56261 1.56329 Alpha virt. eigenvalues -- 1.57059 1.57366 1.57967 1.58174 1.58733 Alpha virt. eigenvalues -- 1.58914 1.59292 1.59438 1.59490 1.60540 Alpha virt. eigenvalues -- 1.61081 1.61560 1.61830 1.62406 1.62553 Alpha virt. eigenvalues -- 1.63484 1.64501 1.65072 1.66370 1.66809 Alpha virt. eigenvalues -- 1.67094 1.67795 1.68425 1.68800 1.69599 Alpha virt. eigenvalues -- 1.69811 1.70076 1.71752 1.72481 1.72905 Alpha virt. eigenvalues -- 1.74007 1.74990 1.75285 1.76414 1.77450 Alpha virt. eigenvalues -- 1.78656 1.79091 1.80171 1.80692 1.80832 Alpha virt. eigenvalues -- 1.81554 1.82062 1.83009 1.83732 1.84417 Alpha virt. eigenvalues -- 1.85072 1.86376 1.88082 1.88967 1.89760 Alpha virt. eigenvalues -- 1.90404 1.91374 1.92247 1.93871 1.94085 Alpha virt. eigenvalues -- 1.94978 1.95268 1.98627 1.99011 2.00100 Alpha virt. eigenvalues -- 2.00236 2.01377 2.01973 2.02829 2.03086 Alpha virt. eigenvalues -- 2.04591 2.06109 2.07247 2.08719 2.09961 Alpha virt. eigenvalues -- 2.11047 2.11808 2.13704 2.14762 2.16568 Alpha virt. eigenvalues -- 2.16882 2.18012 2.18151 2.18911 2.20682 Alpha virt. eigenvalues -- 2.21574 2.23564 2.23927 2.25582 2.25853 Alpha virt. eigenvalues -- 2.26300 2.26739 2.27988 2.29656 2.30468 Alpha virt. eigenvalues -- 2.31695 2.32802 2.32868 2.33688 2.34549 Alpha virt. eigenvalues -- 2.35706 2.36029 2.37128 2.38098 2.38327 Alpha virt. eigenvalues -- 2.39007 2.39037 2.39898 2.40433 2.41356 Alpha virt. eigenvalues -- 2.42454 2.45694 2.45910 2.47432 2.49538 Alpha virt. eigenvalues -- 2.50679 2.51668 2.52051 2.52693 2.55110 Alpha virt. eigenvalues -- 2.55517 2.57166 2.59151 2.60016 2.60442 Alpha virt. eigenvalues -- 2.61669 2.63435 2.64958 2.65450 2.65982 Alpha virt. eigenvalues -- 2.66448 2.66909 2.67362 2.68233 2.68643 Alpha virt. eigenvalues -- 2.69527 2.69617 2.70187 2.71452 2.71775 Alpha virt. eigenvalues -- 2.72088 2.73217 2.74010 2.74500 2.74939 Alpha virt. eigenvalues -- 2.75034 2.75500 2.75996 2.76803 2.76910 Alpha virt. eigenvalues -- 2.77731 2.78241 2.78697 2.79111 2.79475 Alpha virt. eigenvalues -- 2.79785 2.80723 2.82625 2.83150 2.83490 Alpha virt. eigenvalues -- 2.84653 2.84888 2.85258 2.85555 2.86510 Alpha virt. eigenvalues -- 2.86619 2.87067 2.87240 2.87353 2.88079 Alpha virt. eigenvalues -- 2.89171 2.89994 2.90460 2.92360 2.93244 Alpha virt. eigenvalues -- 2.93770 2.94057 2.94646 2.95071 2.95589 Alpha virt. eigenvalues -- 2.96477 2.97607 2.97945 2.98267 2.98839 Alpha virt. eigenvalues -- 2.99552 3.00047 3.00550 3.00831 3.02544 Alpha virt. eigenvalues -- 3.03746 3.05065 3.05883 3.07146 3.08621 Alpha virt. eigenvalues -- 3.09803 3.10231 3.12382 3.12912 3.13460 Alpha virt. eigenvalues -- 3.13757 3.13873 3.14811 3.15158 3.15685 Alpha virt. eigenvalues -- 3.16442 3.17077 3.18069 3.18726 3.19073 Alpha virt. eigenvalues -- 3.20353 3.20733 3.21370 3.22527 3.22543 Alpha virt. eigenvalues -- 3.22971 3.23835 3.24282 3.24366 3.25505 Alpha virt. eigenvalues -- 3.26295 3.26776 3.27648 3.28381 3.28970 Alpha virt. eigenvalues -- 3.29267 3.29708 3.30420 3.30813 3.31491 Alpha virt. eigenvalues -- 3.31789 3.31864 3.32613 3.32870 3.33286 Alpha virt. eigenvalues -- 3.33803 3.34474 3.34945 3.35622 3.36082 Alpha virt. eigenvalues -- 3.36506 3.36939 3.37143 3.37989 3.38187 Alpha virt. eigenvalues -- 3.38847 3.39340 3.39827 3.40276 3.40368 Alpha virt. eigenvalues -- 3.41043 3.41687 3.42024 3.42601 3.43398 Alpha virt. eigenvalues -- 3.43693 3.43899 3.44956 3.45707 3.46120 Alpha virt. eigenvalues -- 3.46899 3.47322 3.47726 3.47955 3.49242 Alpha virt. eigenvalues -- 3.49462 3.50491 3.51080 3.51696 3.51862 Alpha virt. eigenvalues -- 3.52335 3.53162 3.53975 3.54381 3.54658 Alpha virt. eigenvalues -- 3.55153 3.55805 3.56568 3.57154 3.58043 Alpha virt. eigenvalues -- 3.58553 3.58707 3.58870 3.59716 3.59780 Alpha virt. eigenvalues -- 3.59976 3.60099 3.60592 3.61173 3.61700 Alpha virt. eigenvalues -- 3.62263 3.62439 3.63062 3.63250 3.64285 Alpha virt. eigenvalues -- 3.64530 3.65330 3.66098 3.66378 3.67163 Alpha virt. eigenvalues -- 3.67363 3.67514 3.68242 3.68688 3.69073 Alpha virt. eigenvalues -- 3.69881 3.70713 3.71582 3.72654 3.73459 Alpha virt. eigenvalues -- 3.73553 3.74165 3.74651 3.75362 3.75670 Alpha virt. eigenvalues -- 3.76389 3.76644 3.77450 3.77555 3.78236 Alpha virt. eigenvalues -- 3.78483 3.78880 3.78920 3.79195 3.79635 Alpha virt. eigenvalues -- 3.80269 3.80755 3.81358 3.82694 3.83730 Alpha virt. eigenvalues -- 3.84442 3.85365 3.86541 3.87060 3.87726 Alpha virt. eigenvalues -- 3.88468 3.88712 3.88885 3.89496 3.90272 Alpha virt. eigenvalues -- 3.91271 3.92172 3.92524 3.93391 3.93583 Alpha virt. eigenvalues -- 3.94601 3.94847 3.95061 3.95595 3.95925 Alpha virt. eigenvalues -- 3.96309 3.96572 3.97126 3.97692 3.97886 Alpha virt. eigenvalues -- 3.98433 3.98991 3.99905 4.00895 4.01337 Alpha virt. eigenvalues -- 4.03142 4.03209 4.03760 4.04674 4.04772 Alpha virt. eigenvalues -- 4.05922 4.09075 4.10498 4.11045 4.12552 Alpha virt. eigenvalues -- 4.15252 4.17717 4.18137 4.22159 4.22382 Alpha virt. eigenvalues -- 4.23139 4.24045 4.24362 4.24659 4.27486 Alpha virt. eigenvalues -- 4.47066 4.48016 4.50384 4.50957 4.51592 Alpha virt. eigenvalues -- 4.53241 4.54363 4.54464 4.55445 4.56302 Alpha virt. eigenvalues -- 4.62587 4.64120 4.65489 4.66918 4.72324 Alpha virt. eigenvalues -- 4.81692 4.84039 4.84245 4.85366 4.85655 Alpha virt. eigenvalues -- 4.86119 4.86302 4.91796 5.17084 5.24987 Alpha virt. eigenvalues -- 5.26534 5.27620 5.28862 5.29230 5.32308 Alpha virt. eigenvalues -- 5.42367 5.45140 5.51642 5.70961 5.82746 Alpha virt. eigenvalues -- 6.17497 6.85193 6.96863 6.99565 7.01959 Alpha virt. eigenvalues -- 7.05656 7.07983 7.09971 7.15095 7.18154 Alpha virt. eigenvalues -- 7.21501 7.28802 7.36041 7.45786 7.50628 Alpha virt. eigenvalues -- 7.56275 7.81126 14.45045 14.57330 14.57775 Alpha virt. eigenvalues -- 23.70761 23.72375 23.73730 23.78778 23.93969 Alpha virt. eigenvalues -- 23.95414 23.99794 24.00707 24.01100 24.01516 Alpha virt. eigenvalues -- 24.02251 24.02532 24.03417 24.03634 24.07056 Alpha virt. eigenvalues -- 24.08131 24.09297 24.10421 24.11009 24.11805 Alpha virt. eigenvalues -- 24.12517 24.12997 24.13165 24.13773 24.14185 Alpha virt. eigenvalues -- 24.14539 24.15159 24.19949 24.24244 50.06743 Alpha virt. eigenvalues -- 50.11482 50.12470 163.98209 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.688759 2 O -0.149532 3 C 0.149799 4 C -0.432711 5 C 0.061161 6 O -0.307134 7 O -0.260221 8 C 0.163598 9 C -0.486127 10 H 0.118301 11 H 0.126088 12 H 0.126145 13 H 0.132808 14 H 0.136927 15 H 0.150177 16 C 0.980887 17 C -0.565386 18 C -0.219869 19 C -0.115647 20 C -0.472756 21 C -0.088970 22 H 0.116524 23 H 0.078331 24 H 0.078809 25 H 0.078071 26 H 0.082627 27 H 0.124277 28 C 1.369129 29 C -0.338297 30 C -0.430453 31 C -0.090947 32 C -0.407847 33 C -0.540477 34 H 0.146644 35 H 0.086991 36 H 0.086239 37 H 0.087431 38 H 0.136517 39 C 0.837297 40 C -0.348688 41 C -0.594234 42 C -0.075130 43 C -0.288628 44 C -0.305735 45 H 0.120744 46 H 0.082708 47 H 0.083468 48 H 0.083958 49 H 0.129501 50 C 0.514723 51 C -0.280007 52 C -0.294719 53 C 0.020089 54 C -0.337622 55 C -0.346239 56 H 0.188568 57 H 0.089594 58 H 0.088692 59 H 0.089586 60 H 0.142210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.688759 2 O -0.149532 3 C 0.274076 4 C -0.282534 5 C 0.061161 6 O -0.307134 7 O -0.260221 8 C 0.433333 9 C -0.115594 16 C 0.980887 17 C -0.482759 18 C -0.141799 19 C -0.036837 20 C -0.394425 21 C 0.027554 28 C 1.369129 29 C -0.201780 30 C -0.343022 31 C -0.004709 32 C -0.320856 33 C -0.393833 39 C 0.837297 40 C -0.219187 41 C -0.510276 42 C 0.008338 43 C -0.205920 44 C -0.184991 50 C 0.514723 51 C -0.137797 52 C -0.205133 53 C 0.108781 54 C -0.248029 55 C -0.157671 APT charges: 1 1 P 2.209469 2 O -0.942105 3 C 0.483104 4 C -0.649733 5 C 1.166406 6 O -0.720156 7 O -0.897748 8 C 0.524166 9 C 0.047610 10 H -0.009237 11 H -0.006326 12 H -0.017804 13 H -0.041295 14 H -0.039592 15 H 0.003406 16 C 0.055799 17 C -0.086157 18 C -0.002055 19 C -0.061322 20 C 0.009171 21 C -0.098167 22 H 0.057195 23 H 0.019806 24 H 0.021443 25 H 0.017779 26 H 0.039169 27 H -0.078173 28 C -0.301524 29 C -0.060095 30 C -0.000945 31 C -0.026247 32 C -0.014246 33 C -0.065132 34 H 0.047248 35 H 0.024003 36 H 0.026494 37 H 0.027327 38 H 0.057880 39 C -0.320519 40 C -0.065417 41 C -0.025212 42 C -0.030830 43 C -0.022112 44 C -0.084214 45 H 0.047569 46 H 0.017223 47 H 0.021988 48 H 0.015430 49 H 0.068454 50 C -0.365169 51 C -0.046518 52 C -0.038121 53 C -0.019066 54 C -0.035836 55 C -0.050059 56 H 0.074966 57 H 0.026645 58 H 0.027027 59 H 0.022780 60 H 0.061576 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.209469 2 O -0.942105 3 C 0.404931 4 C -0.646327 5 C 1.166406 6 O -0.720156 7 O -0.897748 8 C 0.443279 9 C 0.014242 16 C 0.055799 17 C -0.046989 18 C 0.015724 19 C -0.039879 20 C 0.028978 21 C -0.040972 28 C -0.301524 29 C -0.002215 30 C 0.026383 31 C 0.000247 32 C 0.009757 33 C -0.017884 39 C -0.320519 40 C 0.003037 41 C -0.009782 42 C -0.008842 43 C -0.004889 44 C -0.036644 50 C -0.365169 51 C 0.015058 52 C -0.015340 53 C 0.007960 54 C -0.009191 55 C 0.024906 Electronic spatial extent (au): = 13247.4424 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6604 Y= 2.2370 Z= -0.3399 Tot= 3.4925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.0885 YY= -187.3035 ZZ= -192.1056 XY= -0.8725 XZ= -2.1436 YZ= -1.6135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2560 YY= 4.5290 ZZ= -0.2730 XY= -0.8725 XZ= -2.1436 YZ= -1.6135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9552 YYY= 44.2759 ZZZ= 23.2950 XYY= 1.5970 XXY= -2.0955 XXZ= -27.6604 XZZ= 3.5093 YZZ= 33.4735 YYZ= 17.6778 XYZ= -1.3423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8402.0059 YYYY= -5753.1731 ZZZZ= -3702.2423 XXXY= -52.3796 XXXZ= 71.2206 YYYX= -135.4580 YYYZ= -44.3964 ZZZX= -134.9756 ZZZY= 33.3941 XXYY= -2270.2718 XXZZ= -1998.7405 YYZZ= -1608.7927 XXYZ= -105.4967 YYXZ= -113.2975 ZZXY= 24.7742 N-N= 3.640107938218D+03 E-N=-1.122784214310D+04 KE= 1.682521491500D+03 Exact polarizability: 404.003 2.913 385.108 -14.480 -13.438 333.509 Approx polarizability: 597.156 11.293 623.343 -22.520 -24.544 540.940 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5458 -1.7548 -0.0017 -0.0011 0.0011 4.3970 Low frequencies --- 16.5222 27.0437 30.9666 Diagonal vibrational polarizability: 124.6579749 57.3850612 31.1643035 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 -- 16.5208 27.0367 30.9539 Red. masses -- 5.1387 3.6881 4.0754 Frc consts -- 0.0008 0.0016 0.0023 IR Inten -- 0.0399 0.0726 0.1831 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 2 8 -0.00 0.01 0.03 0.00 -0.00 -0.04 0.02 0.01 -0.04 3 6 0.01 0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.02 -0.02 4 6 -0.00 0.02 0.03 -0.01 -0.01 -0.03 0.02 0.02 -0.00 5 6 -0.01 -0.03 0.06 -0.00 0.01 -0.03 0.01 0.02 -0.01 6 8 0.00 -0.07 0.05 -0.05 0.02 -0.06 0.02 0.03 -0.00 7 8 -0.03 -0.02 0.11 0.07 0.00 0.02 0.00 0.02 -0.03 8 6 -0.04 -0.07 0.14 0.11 0.02 0.04 -0.02 0.03 -0.05 9 6 -0.06 -0.05 0.20 0.31 0.02 0.19 -0.09 0.03 -0.11 10 1 -0.07 -0.04 0.20 0.33 -0.12 0.29 -0.09 0.08 -0.15 11 1 -0.07 -0.02 0.21 0.41 0.15 0.19 -0.12 -0.03 -0.12 12 1 -0.07 -0.09 0.22 0.34 0.03 0.20 -0.10 0.03 -0.13 13 1 -0.04 -0.08 0.14 0.08 0.16 -0.05 -0.01 -0.02 -0.01 14 1 -0.03 -0.10 0.13 0.01 -0.11 0.04 0.01 0.09 -0.04 15 1 -0.02 0.05 0.05 -0.00 -0.01 -0.03 0.03 0.02 0.00 16 6 0.01 0.01 -0.06 0.00 -0.02 -0.00 0.01 0.02 -0.00 17 6 0.04 0.01 -0.12 -0.01 -0.03 0.02 -0.00 0.05 0.04 18 6 0.03 0.00 -0.18 -0.00 -0.05 0.04 0.00 0.05 0.05 19 6 -0.01 0.00 -0.18 0.03 -0.06 0.03 0.02 0.03 0.02 20 6 -0.04 0.01 -0.12 0.04 -0.04 0.01 0.03 0.00 -0.02 21 6 -0.03 0.02 -0.06 0.03 -0.03 -0.01 0.03 -0.00 -0.03 22 1 -0.06 0.02 -0.02 0.04 -0.02 -0.03 0.04 -0.02 -0.07 23 1 -0.07 0.01 -0.12 0.07 -0.05 0.00 0.04 -0.02 -0.04 24 1 -0.02 -0.00 -0.23 0.04 -0.07 0.04 0.02 0.03 0.03 25 1 0.05 -0.01 -0.22 -0.01 -0.06 0.05 -0.01 0.08 0.09 26 1 0.07 0.01 -0.12 -0.04 -0.03 0.02 -0.01 0.07 0.06 27 1 0.05 0.05 0.00 -0.02 -0.01 -0.02 -0.01 0.03 -0.02 28 6 0.03 0.04 0.01 -0.04 -0.00 -0.02 -0.00 -0.04 0.01 29 6 0.06 0.05 0.04 -0.04 -0.01 -0.03 -0.01 -0.07 -0.02 30 6 0.09 0.07 0.04 -0.07 -0.02 -0.04 -0.02 -0.12 -0.01 31 6 0.08 0.08 0.01 -0.09 -0.02 -0.03 -0.01 -0.14 0.04 32 6 0.06 0.07 -0.02 -0.09 -0.00 -0.01 -0.00 -0.11 0.07 33 6 0.03 0.05 -0.02 -0.06 0.00 -0.01 0.00 -0.06 0.06 34 1 0.01 0.05 -0.04 -0.06 0.01 -0.00 0.01 -0.04 0.08 35 1 0.05 0.08 -0.05 -0.10 -0.00 -0.00 0.00 -0.12 0.11 36 1 0.10 0.10 0.01 -0.11 -0.02 -0.03 -0.01 -0.18 0.05 37 1 0.11 0.08 0.07 -0.07 -0.03 -0.05 -0.02 -0.14 -0.03 38 1 0.06 0.04 0.07 -0.02 -0.02 -0.04 -0.02 -0.06 -0.06 39 6 -0.00 0.02 0.03 -0.01 0.02 -0.00 0.02 0.01 -0.01 40 6 -0.04 -0.01 0.11 -0.01 0.00 0.05 -0.06 -0.04 0.16 41 6 -0.05 -0.01 0.13 -0.01 0.02 0.08 -0.07 -0.03 0.20 42 6 -0.01 0.02 0.07 -0.01 0.05 0.05 -0.00 0.03 0.08 43 6 0.02 0.05 -0.00 -0.00 0.06 0.00 0.08 0.09 -0.09 44 6 0.03 0.04 -0.02 -0.00 0.05 -0.03 0.08 0.08 -0.13 45 1 0.06 0.06 -0.08 0.00 0.06 -0.07 0.14 0.12 -0.26 46 1 0.05 0.07 -0.05 0.00 0.09 -0.02 0.13 0.14 -0.19 47 1 -0.02 0.02 0.09 -0.01 0.06 0.08 -0.01 0.04 0.11 48 1 -0.07 -0.03 0.19 -0.02 0.00 0.12 -0.13 -0.07 0.33 49 1 -0.06 -0.03 0.15 -0.02 -0.02 0.07 -0.11 -0.09 0.25 50 6 -0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.00 0.01 -0.00 51 6 -0.05 -0.06 -0.05 -0.02 0.00 -0.03 -0.05 -0.01 -0.07 52 6 -0.06 -0.09 -0.09 -0.03 0.00 -0.03 -0.07 -0.02 -0.09 53 6 -0.03 -0.09 -0.11 -0.02 0.00 -0.03 -0.02 -0.00 -0.03 54 6 0.01 -0.05 -0.08 -0.02 0.01 -0.02 0.03 0.02 0.03 55 6 0.02 -0.02 -0.04 -0.01 0.01 -0.02 0.04 0.02 0.05 56 1 0.04 0.01 -0.02 -0.01 0.01 -0.01 0.07 0.04 0.09 57 1 0.03 -0.05 -0.09 -0.01 0.01 -0.02 0.06 0.03 0.07 58 1 -0.04 -0.11 -0.14 -0.03 -0.00 -0.04 -0.03 -0.01 -0.05 59 1 -0.09 -0.12 -0.11 -0.03 -0.00 -0.04 -0.11 -0.03 -0.14 60 1 -0.07 -0.06 -0.04 -0.03 0.00 -0.03 -0.09 -0.02 -0.11 4 5 6 A A A Frequencies -- 36.2532 37.3358 42.3848 Red. masses -- 3.9121 4.0417 4.9974 Frc consts -- 0.0030 0.0033 0.0053 IR Inten -- 0.2567 0.0496 0.0588 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.00 -0.02 0.06 2 8 0.00 -0.02 -0.00 -0.01 -0.02 0.07 -0.01 -0.03 0.11 3 6 0.01 -0.02 -0.01 0.00 -0.03 0.03 0.02 -0.03 0.06 4 6 0.02 -0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.03 0.03 5 6 0.01 -0.02 -0.01 -0.02 -0.00 -0.02 0.02 -0.00 0.02 6 8 0.01 -0.02 -0.01 -0.06 0.02 -0.04 0.02 0.02 0.03 7 8 0.01 -0.02 -0.00 0.02 -0.00 -0.03 0.04 -0.01 -0.01 8 6 0.01 -0.02 -0.01 0.01 0.02 -0.05 0.04 0.03 -0.04 9 6 0.02 -0.02 0.00 0.09 0.01 -0.04 0.06 0.02 -0.07 10 1 0.02 -0.03 0.02 0.09 -0.03 0.01 0.07 0.00 -0.08 11 1 0.03 -0.01 0.00 0.14 0.03 -0.05 0.07 -0.01 -0.08 12 1 0.01 -0.02 0.00 0.08 0.04 -0.06 0.07 0.04 -0.09 13 1 0.01 -0.01 -0.02 0.00 0.07 -0.10 0.04 0.04 -0.03 14 1 -0.01 -0.03 -0.01 -0.04 0.00 -0.04 0.04 0.05 -0.03 15 1 0.01 -0.02 -0.01 0.01 -0.04 0.00 0.03 -0.04 0.02 16 6 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 17 6 0.04 -0.09 -0.15 0.02 -0.08 -0.09 0.01 0.10 0.04 18 6 0.02 -0.04 -0.13 0.02 -0.08 -0.12 -0.02 0.13 -0.01 19 6 -0.05 0.10 0.04 -0.02 -0.03 -0.06 -0.07 0.07 -0.09 20 6 -0.09 0.19 0.17 -0.05 0.03 0.03 -0.08 -0.03 -0.11 21 6 -0.07 0.14 0.15 -0.04 0.03 0.06 -0.06 -0.06 -0.06 22 1 -0.11 0.21 0.26 -0.07 0.07 0.13 -0.07 -0.13 -0.08 23 1 -0.14 0.30 0.30 -0.08 0.07 0.08 -0.12 -0.08 -0.18 24 1 -0.06 0.14 0.06 -0.02 -0.03 -0.08 -0.09 0.09 -0.13 25 1 0.06 -0.12 -0.24 0.05 -0.13 -0.19 -0.01 0.21 0.02 26 1 0.10 -0.20 -0.28 0.05 -0.13 -0.14 0.04 0.15 0.11 27 1 0.01 -0.02 -0.01 0.03 -0.05 0.03 0.05 -0.05 0.07 28 6 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.02 -0.02 0.05 29 6 0.08 -0.09 0.02 -0.14 0.09 -0.01 -0.00 -0.04 0.05 30 6 0.07 -0.11 0.02 -0.11 0.10 -0.01 -0.04 -0.04 0.04 31 6 -0.03 -0.07 0.01 0.05 0.02 0.03 -0.10 -0.02 0.04 32 6 -0.11 -0.01 0.00 0.19 -0.06 0.07 -0.11 0.00 0.05 33 6 -0.10 0.01 -0.01 0.17 -0.07 0.07 -0.07 0.00 0.05 34 1 -0.17 0.06 -0.02 0.28 -0.14 0.10 -0.09 0.02 0.06 35 1 -0.18 0.02 -0.01 0.32 -0.12 0.10 -0.15 0.02 0.05 36 1 -0.03 -0.09 0.02 0.07 0.03 0.03 -0.13 -0.02 0.03 37 1 0.13 -0.16 0.03 -0.22 0.17 -0.04 -0.03 -0.06 0.03 38 1 0.16 -0.12 0.03 -0.28 0.15 -0.04 0.04 -0.05 0.04 39 6 0.01 0.01 -0.01 0.01 -0.00 0.01 0.03 0.01 0.05 40 6 0.02 0.00 0.01 0.01 -0.00 0.01 0.11 0.04 -0.04 41 6 0.03 0.02 0.00 0.02 0.00 -0.02 0.17 0.09 -0.11 42 6 0.04 0.04 -0.02 0.05 0.01 -0.06 0.15 0.10 -0.10 43 6 0.03 0.04 -0.03 0.06 0.01 -0.06 0.07 0.07 -0.00 44 6 0.02 0.03 -0.03 0.04 0.01 -0.02 0.01 0.03 0.06 45 1 0.01 0.03 -0.04 0.04 0.01 -0.03 -0.05 0.01 0.13 46 1 0.04 0.06 -0.05 0.07 0.02 -0.09 0.05 0.08 0.01 47 1 0.05 0.05 -0.02 0.07 0.02 -0.09 0.20 0.14 -0.15 48 1 0.04 0.01 0.02 0.02 0.00 -0.02 0.24 0.11 -0.18 49 1 0.01 -0.02 0.02 -0.01 -0.01 0.04 0.13 0.03 -0.05 50 6 0.00 -0.00 -0.00 -0.02 0.00 0.03 -0.01 -0.04 0.02 51 6 0.01 0.01 0.00 -0.05 0.01 -0.02 -0.05 -0.07 -0.02 52 6 0.01 0.01 0.01 -0.08 0.03 -0.03 -0.09 -0.09 -0.08 53 6 0.01 0.01 0.01 -0.07 0.03 0.02 -0.07 -0.09 -0.08 54 6 -0.00 0.00 -0.00 -0.04 0.02 0.07 -0.02 -0.06 -0.03 55 6 -0.00 -0.00 -0.01 -0.02 0.01 0.08 0.01 -0.04 0.02 56 1 -0.01 -0.01 -0.02 0.00 -0.00 0.12 0.04 -0.01 0.05 57 1 -0.01 0.00 -0.00 -0.03 0.03 0.11 -0.00 -0.06 -0.04 58 1 0.01 0.01 0.01 -0.09 0.04 0.02 -0.09 -0.11 -0.13 59 1 0.02 0.01 0.01 -0.10 0.03 -0.07 -0.12 -0.12 -0.11 60 1 0.01 0.01 0.01 -0.06 0.00 -0.05 -0.06 -0.07 -0.02 7 8 9 A A A Frequencies -- 50.5051 55.0424 61.2465 Red. masses -- 4.5714 4.7077 4.4567 Frc consts -- 0.0069 0.0084 0.0098 IR Inten -- 0.1596 0.1185 0.2365 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.00 -0.02 2 8 -0.05 -0.05 0.05 0.00 -0.05 0.00 0.04 -0.02 -0.02 3 6 -0.03 -0.06 0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.04 4 6 -0.02 -0.06 -0.02 0.01 -0.05 -0.03 0.02 -0.03 -0.04 5 6 -0.00 -0.03 -0.02 0.00 -0.07 -0.02 0.00 -0.04 -0.05 6 8 0.01 0.00 0.01 0.02 -0.10 -0.02 0.02 -0.06 -0.04 7 8 0.01 -0.03 -0.06 -0.04 -0.07 0.00 -0.04 -0.04 -0.05 8 6 0.05 0.01 -0.07 -0.05 -0.11 0.03 -0.07 -0.07 -0.05 9 6 0.13 -0.00 -0.08 -0.05 -0.09 0.11 0.02 -0.06 0.07 10 1 0.15 -0.06 -0.07 -0.05 -0.10 0.14 0.02 -0.11 0.17 11 1 0.16 0.01 -0.08 -0.03 -0.04 0.12 0.11 0.03 0.06 12 1 0.16 0.04 -0.09 -0.06 -0.13 0.13 -0.01 -0.08 0.06 13 1 0.03 0.07 -0.08 -0.05 -0.11 0.00 -0.07 -0.02 -0.14 14 1 0.03 0.00 -0.07 -0.06 -0.16 0.02 -0.15 -0.15 -0.05 15 1 -0.04 -0.08 -0.04 -0.00 -0.04 -0.03 0.02 -0.02 -0.04 16 6 -0.05 -0.04 0.00 -0.01 -0.01 -0.01 0.03 -0.00 -0.03 17 6 -0.04 0.02 0.02 -0.01 0.07 0.04 0.03 0.06 0.00 18 6 -0.06 0.03 -0.02 -0.04 0.15 0.08 -0.00 0.13 0.05 19 6 -0.08 -0.01 -0.08 -0.08 0.14 0.08 -0.03 0.14 0.06 20 6 -0.09 -0.07 -0.09 -0.07 0.05 0.02 -0.03 0.08 0.02 21 6 -0.08 -0.08 -0.05 -0.04 -0.02 -0.02 -0.00 0.01 -0.02 22 1 -0.09 -0.12 -0.06 -0.04 -0.08 -0.06 -0.00 -0.04 -0.05 23 1 -0.11 -0.10 -0.14 -0.10 0.05 0.01 -0.06 0.08 0.03 24 1 -0.09 -0.00 -0.11 -0.10 0.20 0.11 -0.06 0.20 0.11 25 1 -0.05 0.08 -0.01 -0.04 0.21 0.13 -0.00 0.18 0.08 26 1 -0.02 0.06 0.06 0.01 0.08 0.06 0.05 0.05 -0.00 27 1 -0.01 -0.09 0.02 0.02 -0.07 -0.01 0.04 -0.04 -0.03 28 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.02 29 6 0.10 -0.02 0.05 -0.07 0.05 -0.05 -0.03 -0.01 -0.04 30 6 0.19 -0.03 0.07 -0.12 0.10 -0.07 0.02 -0.04 -0.02 31 6 0.18 -0.01 0.03 -0.09 0.09 -0.08 0.09 -0.08 0.02 32 6 0.07 0.02 -0.03 -0.00 0.03 -0.07 0.11 -0.08 0.03 33 6 -0.02 0.02 -0.05 0.04 -0.02 -0.04 0.06 -0.05 0.01 34 1 -0.09 0.04 -0.09 0.10 -0.06 -0.03 0.09 -0.05 0.03 35 1 0.06 0.03 -0.06 0.02 0.02 -0.08 0.16 -0.11 0.06 36 1 0.25 -0.02 0.05 -0.13 0.13 -0.10 0.13 -0.11 0.04 37 1 0.27 -0.06 0.12 -0.18 0.14 -0.08 -0.00 -0.04 -0.03 38 1 0.12 -0.04 0.08 -0.11 0.06 -0.04 -0.08 0.02 -0.07 39 6 -0.02 0.01 -0.00 0.02 -0.02 -0.01 0.03 0.02 0.01 40 6 -0.03 -0.01 0.06 0.01 -0.04 0.06 0.08 0.03 -0.03 41 6 -0.02 0.00 0.07 0.04 -0.01 0.04 0.05 0.03 0.04 42 6 -0.00 0.04 0.03 0.09 0.05 -0.05 -0.04 0.01 0.17 43 6 0.01 0.06 -0.04 0.09 0.07 -0.11 -0.08 -0.01 0.20 44 6 0.00 0.04 -0.05 0.06 0.04 -0.09 -0.05 0.00 0.12 45 1 0.01 0.06 -0.10 0.07 0.06 -0.15 -0.09 -0.01 0.15 46 1 0.03 0.09 -0.08 0.13 0.11 -0.18 -0.15 -0.02 0.29 47 1 0.01 0.05 0.04 0.11 0.07 -0.07 -0.07 -0.00 0.24 48 1 -0.03 -0.01 0.12 0.03 -0.02 0.09 0.09 0.04 0.01 49 1 -0.04 -0.04 0.09 -0.02 -0.08 0.12 0.14 0.04 -0.12 50 6 -0.04 0.01 0.00 0.01 -0.03 -0.01 0.00 0.02 -0.02 51 6 0.04 0.06 0.07 0.05 -0.00 0.03 0.00 0.04 -0.03 52 6 0.06 0.10 0.12 0.09 0.02 0.08 -0.05 0.05 -0.07 53 6 -0.01 0.08 0.10 0.08 0.03 0.11 -0.10 0.04 -0.09 54 6 -0.09 0.03 0.02 0.04 -0.00 0.06 -0.09 0.02 -0.07 55 6 -0.10 -0.01 -0.03 0.01 -0.03 0.00 -0.04 0.01 -0.03 56 1 -0.15 -0.05 -0.08 -0.02 -0.05 -0.02 -0.04 -0.01 -0.01 57 1 -0.14 0.02 0.00 0.04 -0.00 0.08 -0.13 0.01 -0.08 58 1 0.01 0.11 0.14 0.11 0.05 0.15 -0.14 0.04 -0.13 59 1 0.12 0.14 0.18 0.12 0.04 0.11 -0.05 0.07 -0.08 60 1 0.09 0.07 0.09 0.05 -0.00 0.01 0.04 0.05 -0.01 10 11 12 A A A Frequencies -- 66.3404 72.5248 88.7518 Red. masses -- 2.9562 3.6974 4.0398 Frc consts -- 0.0077 0.0115 0.0187 IR Inten -- 0.0289 0.1773 0.4808 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.02 -0.01 -0.05 0.01 -0.04 -0.01 -0.02 -0.01 2 8 0.01 -0.02 0.01 -0.03 -0.00 -0.04 0.00 -0.03 -0.02 3 6 0.01 -0.02 0.01 -0.04 -0.01 -0.04 0.00 -0.03 -0.02 4 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.01 -0.03 -0.01 5 6 0.05 -0.02 0.03 -0.01 -0.00 -0.01 0.01 -0.04 -0.01 6 8 0.05 -0.01 0.03 -0.05 -0.01 -0.05 0.01 -0.04 -0.01 7 8 0.10 -0.02 0.06 0.06 -0.01 0.05 0.01 -0.04 -0.02 8 6 0.20 -0.00 0.12 0.13 -0.01 0.12 0.03 -0.03 -0.02 9 6 -0.03 -0.01 -0.09 -0.06 -0.01 -0.02 0.03 -0.03 -0.03 10 1 -0.03 0.11 -0.36 -0.06 0.09 -0.24 0.03 -0.04 -0.05 11 1 -0.29 -0.16 -0.04 -0.28 -0.11 0.02 0.02 -0.05 -0.03 12 1 0.06 0.00 -0.03 0.01 -0.02 0.05 0.04 -0.02 -0.04 13 1 0.21 -0.13 0.37 0.14 -0.12 0.32 0.02 -0.03 -0.00 14 1 0.43 0.15 0.09 0.33 0.09 0.09 0.03 -0.02 -0.02 15 1 -0.00 -0.02 -0.00 -0.03 0.00 -0.03 0.03 -0.03 -0.00 16 6 0.00 -0.01 0.00 -0.04 -0.01 -0.02 0.00 -0.02 -0.02 17 6 0.02 -0.00 -0.02 -0.05 -0.03 -0.01 -0.00 -0.01 -0.00 18 6 0.01 0.02 -0.03 -0.04 -0.03 0.02 -0.01 0.01 0.01 19 6 -0.02 0.02 -0.02 -0.02 -0.02 0.03 -0.01 0.02 0.02 20 6 -0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 21 6 -0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 22 1 -0.03 -0.02 0.02 -0.01 0.01 -0.02 -0.00 -0.03 -0.02 23 1 -0.05 0.01 -0.00 0.00 0.00 0.03 -0.01 0.00 0.01 24 1 -0.03 0.03 -0.03 -0.02 -0.02 0.05 -0.02 0.03 0.03 25 1 0.02 0.03 -0.04 -0.05 -0.04 0.02 -0.01 0.02 0.02 26 1 0.04 -0.00 -0.02 -0.06 -0.03 -0.02 0.00 -0.01 -0.01 27 1 0.02 -0.03 0.01 -0.05 -0.01 -0.04 0.00 -0.03 -0.02 28 6 0.01 -0.01 -0.01 -0.05 0.01 -0.03 0.02 0.01 -0.01 29 6 -0.02 0.00 -0.02 -0.06 0.01 -0.04 0.07 0.01 0.03 30 6 -0.06 0.03 -0.04 0.01 -0.03 -0.01 0.08 0.04 0.02 31 6 -0.08 0.03 -0.04 0.10 -0.07 0.02 0.02 0.08 -0.03 32 6 -0.04 0.01 -0.03 0.09 -0.07 0.03 -0.03 0.08 -0.07 33 6 0.01 -0.01 -0.01 0.02 -0.03 -0.00 -0.03 0.04 -0.05 34 1 0.03 -0.02 -0.01 0.03 -0.03 -0.00 -0.06 0.05 -0.07 35 1 -0.04 0.02 -0.03 0.16 -0.10 0.05 -0.07 0.11 -0.11 36 1 -0.12 0.06 -0.06 0.16 -0.11 0.05 0.02 0.10 -0.04 37 1 -0.09 0.04 -0.05 0.01 -0.03 -0.02 0.12 0.03 0.05 38 1 -0.02 0.00 -0.02 -0.12 0.04 -0.06 0.11 -0.02 0.07 39 6 0.02 -0.01 -0.01 -0.04 0.04 0.00 -0.00 -0.01 -0.02 40 6 0.01 -0.02 0.01 0.03 0.05 -0.02 0.02 -0.00 -0.04 41 6 -0.02 -0.03 0.04 0.07 0.10 -0.01 0.01 -0.00 -0.00 42 6 -0.03 -0.04 0.06 0.02 0.13 0.02 -0.03 -0.01 0.05 43 6 -0.01 -0.03 0.03 -0.05 0.12 0.05 -0.05 -0.02 0.06 44 6 0.02 -0.02 -0.00 -0.08 0.08 0.04 -0.03 -0.01 0.02 45 1 0.03 -0.01 -0.02 -0.14 0.07 0.06 -0.05 -0.02 0.03 46 1 -0.01 -0.04 0.04 -0.09 0.15 0.08 -0.07 -0.02 0.10 47 1 -0.05 -0.05 0.09 0.05 0.17 0.03 -0.04 -0.02 0.08 48 1 -0.03 -0.04 0.06 0.13 0.11 -0.03 0.03 0.00 -0.01 49 1 0.01 -0.02 -0.00 0.06 0.03 -0.05 0.05 0.00 -0.07 50 6 -0.00 0.01 -0.00 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 51 6 0.02 0.06 -0.00 -0.02 -0.05 -0.01 -0.14 -0.02 -0.16 52 6 -0.03 0.09 -0.02 0.05 -0.07 0.04 -0.13 0.01 -0.12 53 6 -0.09 0.07 -0.03 0.11 -0.06 0.05 0.01 0.06 0.10 54 6 -0.11 0.03 -0.02 0.10 -0.03 0.01 0.11 0.07 0.24 55 6 -0.06 0.00 -0.01 0.04 -0.00 -0.03 0.07 0.04 0.17 56 1 -0.07 -0.03 0.00 0.04 0.02 -0.05 0.12 0.04 0.25 57 1 -0.16 0.02 -0.03 0.15 -0.02 0.02 0.21 0.10 0.40 58 1 -0.13 0.09 -0.05 0.17 -0.07 0.09 0.03 0.09 0.15 59 1 -0.01 0.12 -0.02 0.05 -0.10 0.06 -0.22 0.00 -0.25 60 1 0.06 0.07 0.00 -0.06 -0.06 -0.01 -0.23 -0.06 -0.30 13 14 15 A A A Frequencies -- 102.1420 115.4242 125.7631 Red. masses -- 7.1883 4.3932 5.1935 Frc consts -- 0.0442 0.0345 0.0484 IR Inten -- 1.4650 0.4898 0.6101 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.01 -0.05 -0.04 0.01 0.03 0.02 0.08 0.02 2 8 -0.05 0.00 0.08 0.02 0.02 -0.06 -0.03 0.01 0.24 3 6 -0.06 0.00 0.09 0.03 0.01 -0.09 0.03 -0.08 0.08 4 6 -0.04 0.02 0.02 -0.00 0.00 -0.08 0.02 -0.03 -0.11 5 6 0.05 0.03 0.09 0.01 -0.03 -0.06 0.01 -0.01 -0.14 6 8 0.29 0.03 0.30 0.19 -0.04 0.09 -0.00 -0.03 -0.16 7 8 -0.17 0.03 -0.11 -0.17 -0.03 -0.19 0.00 -0.01 -0.10 8 6 -0.05 0.04 -0.02 0.09 -0.03 0.02 0.06 -0.09 0.02 9 6 0.05 0.04 0.05 0.07 -0.03 0.01 -0.05 -0.06 0.08 10 1 0.07 -0.05 -0.00 0.12 -0.10 -0.31 -0.05 -0.02 -0.07 11 1 0.00 0.12 0.08 -0.24 0.04 0.12 -0.22 0.00 0.14 12 1 0.14 0.05 0.11 0.32 -0.03 0.23 0.03 -0.14 0.22 13 1 -0.08 0.12 0.03 0.05 0.01 0.28 0.07 -0.14 0.12 14 1 -0.01 -0.04 -0.05 0.34 -0.08 -0.06 0.19 -0.13 -0.03 15 1 -0.11 -0.01 -0.02 0.01 0.02 -0.06 0.00 -0.10 -0.16 16 6 -0.07 0.01 0.09 0.04 -0.00 -0.08 -0.00 -0.04 0.07 17 6 -0.04 -0.02 0.03 0.02 -0.01 -0.05 0.02 -0.01 0.06 18 6 -0.03 -0.08 -0.07 0.03 0.01 0.02 -0.00 0.00 0.01 19 6 -0.05 -0.10 -0.10 0.05 0.04 0.05 -0.04 -0.02 -0.01 20 6 -0.08 -0.05 -0.01 0.08 0.04 0.01 -0.06 -0.05 0.01 21 6 -0.09 0.01 0.09 0.07 0.02 -0.06 -0.05 -0.06 0.05 22 1 -0.11 0.03 0.14 0.09 0.03 -0.08 -0.07 -0.08 0.08 23 1 -0.09 -0.06 -0.02 0.10 0.06 0.04 -0.09 -0.06 -0.01 24 1 -0.04 -0.16 -0.19 0.06 0.06 0.11 -0.05 -0.01 -0.05 25 1 -0.01 -0.11 -0.13 0.01 -0.00 0.04 0.02 0.03 -0.00 26 1 -0.03 -0.01 0.04 0.00 -0.03 -0.08 0.04 0.01 0.08 27 1 -0.07 -0.03 0.09 0.05 0.01 -0.09 0.09 -0.23 0.10 28 6 0.04 -0.01 -0.06 -0.06 0.01 0.03 -0.00 0.10 0.00 29 6 -0.02 -0.01 -0.11 -0.05 0.03 0.06 0.01 0.04 -0.04 30 6 -0.08 -0.04 -0.12 -0.01 0.03 0.06 0.01 -0.04 -0.01 31 6 -0.07 -0.06 -0.07 0.03 0.02 0.06 -0.01 -0.06 0.06 32 6 0.00 -0.06 -0.01 0.01 0.01 0.03 -0.04 0.01 0.10 33 6 0.06 -0.03 -0.01 -0.04 0.01 0.02 -0.03 0.09 0.07 34 1 0.10 -0.03 0.03 -0.05 0.00 0.01 -0.04 0.14 0.10 35 1 0.01 -0.07 0.03 0.03 0.01 0.02 -0.06 -0.00 0.15 36 1 -0.11 -0.07 -0.07 0.07 0.02 0.06 -0.01 -0.12 0.08 37 1 -0.13 -0.03 -0.16 0.01 0.04 0.08 0.03 -0.10 -0.05 38 1 -0.04 0.01 -0.16 -0.08 0.03 0.07 0.03 0.05 -0.10 39 6 0.04 0.03 -0.06 -0.06 -0.00 0.05 0.02 0.07 0.00 40 6 0.06 0.02 -0.05 -0.07 0.00 0.04 -0.06 0.08 -0.02 41 6 0.03 0.02 0.04 -0.04 0.01 -0.03 -0.11 0.00 -0.04 42 6 -0.03 0.03 0.11 0.00 0.01 -0.09 -0.08 -0.07 -0.04 43 6 -0.04 0.04 0.08 -0.00 0.00 -0.05 0.01 -0.07 -0.03 44 6 -0.00 0.04 -0.01 -0.03 -0.01 0.02 0.06 0.00 -0.01 45 1 -0.02 0.04 -0.03 -0.03 -0.01 0.04 0.13 0.00 0.00 46 1 -0.08 0.04 0.12 0.03 0.00 -0.09 0.04 -0.13 -0.03 47 1 -0.06 0.02 0.18 0.03 0.02 -0.15 -0.12 -0.13 -0.04 48 1 0.05 0.02 0.05 -0.04 0.02 -0.05 -0.19 0.01 -0.05 49 1 0.09 0.02 -0.08 -0.09 0.00 0.06 -0.09 0.13 -0.01 50 6 -0.00 -0.01 -0.09 -0.01 0.01 0.07 0.03 0.06 -0.02 51 6 0.00 -0.01 -0.09 -0.03 -0.01 0.06 0.01 0.03 -0.04 52 6 0.05 0.01 -0.03 -0.04 -0.03 0.03 0.02 0.00 -0.05 53 6 0.10 0.03 0.03 -0.05 -0.04 -0.01 0.06 0.01 -0.04 54 6 0.08 0.02 0.02 -0.03 -0.02 0.01 0.08 0.04 -0.03 55 6 0.03 0.00 -0.05 -0.01 0.00 0.04 0.06 0.06 -0.02 56 1 0.02 -0.00 -0.05 -0.01 0.02 0.04 0.07 0.08 -0.02 57 1 0.11 0.03 0.06 -0.03 -0.02 -0.02 0.11 0.05 -0.03 58 1 0.14 0.04 0.09 -0.07 -0.06 -0.04 0.07 -0.00 -0.05 59 1 0.06 0.02 -0.02 -0.06 -0.05 0.02 -0.00 -0.02 -0.06 60 1 -0.02 -0.02 -0.12 -0.03 -0.01 0.08 -0.01 0.02 -0.04 16 17 18 A A A Frequencies -- 139.2106 152.9367 190.9165 Red. masses -- 4.5848 4.1092 4.6948 Frc consts -- 0.0523 0.0566 0.1008 IR Inten -- 18.7398 11.7955 9.2418 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 -0.07 0.01 -0.04 -0.01 -0.01 0.02 -0.00 0.01 2 8 -0.03 0.01 0.02 -0.04 -0.03 -0.00 -0.04 0.03 0.15 3 6 -0.03 0.04 0.01 -0.01 -0.01 -0.02 0.03 0.01 -0.01 4 6 -0.02 0.06 -0.08 0.10 -0.01 -0.08 -0.07 0.03 -0.05 5 6 -0.02 0.11 -0.13 0.19 0.03 -0.03 0.00 0.01 0.02 6 8 -0.03 0.13 -0.13 0.23 0.01 -0.01 0.04 0.02 0.06 7 8 -0.05 0.13 -0.13 0.22 0.03 0.03 0.05 0.03 0.06 8 6 0.03 0.03 0.04 -0.01 -0.07 -0.07 -0.01 0.03 0.01 9 6 -0.12 0.08 0.17 -0.09 -0.03 0.07 -0.01 0.03 -0.01 10 1 -0.12 0.14 -0.02 -0.17 0.12 0.43 -0.04 0.09 0.18 11 1 -0.36 0.21 0.27 0.21 -0.02 -0.02 0.16 -0.02 -0.07 12 1 -0.02 -0.06 0.39 -0.41 -0.14 -0.10 -0.17 0.04 -0.14 13 1 0.04 -0.02 0.17 0.04 -0.16 -0.29 0.00 0.02 -0.05 14 1 0.19 -0.05 -0.03 -0.19 -0.10 -0.03 -0.07 0.06 0.03 15 1 0.04 -0.00 -0.11 0.10 -0.04 -0.10 -0.11 0.03 -0.06 16 6 -0.03 0.05 0.04 -0.03 0.03 0.02 0.04 -0.03 -0.09 17 6 -0.04 0.03 0.03 -0.05 0.01 0.02 0.04 -0.03 -0.08 18 6 -0.02 -0.03 -0.01 -0.03 -0.04 0.00 0.03 0.01 0.01 19 6 0.00 -0.05 -0.03 0.00 -0.06 -0.01 0.04 0.06 0.07 20 6 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.07 0.02 0.00 21 6 -0.02 0.04 0.03 -0.01 0.03 0.02 0.07 -0.03 -0.09 22 1 -0.02 0.06 0.04 -0.01 0.06 0.02 0.08 -0.03 -0.12 23 1 0.02 -0.02 -0.02 0.03 -0.02 -0.00 0.08 0.05 0.03 24 1 0.02 -0.10 -0.07 0.02 -0.10 -0.04 0.03 0.12 0.16 25 1 -0.02 -0.05 -0.02 -0.03 -0.07 -0.00 0.01 0.02 0.05 26 1 -0.05 0.04 0.05 -0.07 0.01 0.02 0.03 -0.05 -0.10 27 1 -0.03 -0.02 0.02 -0.03 -0.06 -0.02 0.16 -0.02 0.02 28 6 -0.00 -0.05 -0.03 -0.05 -0.00 -0.00 -0.01 0.12 -0.08 29 6 0.02 -0.04 -0.00 -0.05 0.01 0.02 -0.01 0.06 -0.14 30 6 0.04 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.05 -0.10 31 6 0.03 0.00 -0.05 0.02 0.01 0.01 0.04 -0.09 -0.02 32 6 0.00 -0.00 -0.08 0.01 -0.00 -0.01 -0.01 -0.00 0.02 33 6 -0.01 -0.03 -0.07 -0.03 -0.01 -0.01 -0.03 0.11 -0.02 34 1 -0.02 -0.04 -0.09 -0.04 -0.02 -0.03 -0.05 0.16 0.00 35 1 -0.01 0.01 -0.11 0.03 -0.01 -0.02 -0.02 -0.02 0.09 36 1 0.05 0.02 -0.05 0.06 0.01 0.02 0.08 -0.17 0.02 37 1 0.07 -0.01 0.02 -0.00 0.03 0.04 0.03 -0.10 -0.14 38 1 0.03 -0.05 0.02 -0.07 0.02 0.03 -0.01 0.08 -0.21 39 6 0.03 -0.07 0.03 -0.07 -0.01 0.02 -0.01 0.01 0.10 40 6 0.07 -0.07 0.04 -0.05 -0.01 0.02 -0.04 0.01 0.08 41 6 0.10 -0.03 0.04 -0.02 0.02 -0.01 -0.02 0.00 -0.00 42 6 0.09 -0.00 0.03 -0.01 0.05 -0.04 0.03 -0.01 -0.06 43 6 0.05 -0.00 0.04 -0.04 0.04 -0.02 0.03 -0.03 0.01 44 6 0.02 -0.04 0.03 -0.07 0.01 0.01 0.01 -0.02 0.10 45 1 -0.01 -0.04 0.03 -0.09 0.01 0.01 0.01 -0.04 0.14 46 1 0.03 0.03 0.04 -0.04 0.06 -0.04 0.06 -0.06 -0.01 47 1 0.11 0.03 0.03 0.02 0.07 -0.07 0.07 -0.01 -0.14 48 1 0.13 -0.04 0.04 0.00 0.02 -0.01 -0.04 0.01 -0.03 49 1 0.08 -0.10 0.04 -0.05 -0.02 0.03 -0.07 0.03 0.11 50 6 0.01 -0.07 0.02 0.02 0.01 0.05 -0.07 -0.11 -0.11 51 6 0.02 -0.03 -0.00 0.02 0.01 0.04 -0.05 -0.07 -0.10 52 6 -0.02 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.01 53 6 -0.07 0.01 0.03 -0.05 0.00 -0.03 -0.01 0.02 0.12 54 6 -0.07 -0.03 0.06 -0.03 0.00 0.01 -0.08 -0.05 0.06 55 6 -0.03 -0.07 0.05 0.01 0.00 0.05 -0.12 -0.12 -0.05 56 1 -0.04 -0.11 0.07 0.02 0.01 0.06 -0.15 -0.18 -0.06 57 1 -0.10 -0.04 0.09 -0.04 -0.00 0.00 -0.09 -0.05 0.12 58 1 -0.10 0.04 0.03 -0.09 -0.01 -0.07 0.05 0.08 0.23 59 1 -0.02 0.05 -0.03 -0.04 0.01 -0.02 0.03 0.07 0.03 60 1 0.05 -0.02 -0.02 0.03 0.02 0.05 -0.04 -0.08 -0.14 19 20 21 A A A Frequencies -- 205.6037 215.0997 219.8663 Red. masses -- 4.5932 5.2462 4.7534 Frc consts -- 0.1144 0.1430 0.1354 IR Inten -- 1.8954 0.3867 2.9947 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 2 8 -0.00 -0.03 0.05 0.00 -0.02 0.04 -0.08 -0.01 0.05 3 6 0.02 -0.05 -0.01 0.04 0.02 0.03 -0.02 0.03 -0.03 4 6 -0.01 -0.03 0.01 0.06 -0.00 0.01 0.06 0.01 0.01 5 6 0.03 0.06 -0.01 0.02 -0.03 -0.03 0.02 -0.00 -0.02 6 8 0.03 0.13 0.04 0.00 -0.05 -0.06 0.00 -0.03 -0.06 7 8 0.06 0.07 -0.04 0.01 -0.03 -0.02 -0.01 -0.01 -0.03 8 6 0.02 0.04 -0.03 0.01 -0.05 -0.01 -0.00 -0.02 -0.02 9 6 -0.08 0.08 0.09 0.02 -0.06 -0.02 0.01 -0.02 -0.01 10 1 -0.11 0.18 0.17 0.03 -0.08 -0.06 0.03 -0.06 -0.11 11 1 -0.05 0.14 0.10 -0.02 -0.05 -0.01 -0.09 0.02 0.03 12 1 -0.18 -0.05 0.12 0.06 -0.04 0.00 0.10 -0.02 0.07 13 1 0.04 -0.01 -0.05 0.01 -0.06 -0.01 -0.00 -0.02 -0.01 14 1 0.02 -0.00 -0.03 0.02 -0.06 -0.01 0.01 -0.03 -0.02 15 1 0.01 -0.05 -0.00 0.07 -0.00 0.01 0.08 0.02 0.03 16 6 0.04 -0.12 -0.10 0.05 0.12 0.11 -0.06 0.05 -0.09 17 6 0.04 -0.11 -0.11 0.08 0.16 0.11 -0.10 -0.00 -0.05 18 6 0.00 -0.00 0.00 0.11 0.06 -0.02 -0.07 -0.04 0.02 19 6 -0.03 0.08 0.10 0.14 -0.02 -0.12 0.00 -0.03 0.05 20 6 -0.01 -0.02 -0.00 0.10 0.05 0.00 0.05 0.02 -0.01 21 6 0.03 -0.13 -0.11 0.07 0.14 0.12 0.01 0.06 -0.08 22 1 0.03 -0.17 -0.15 0.06 0.18 0.16 0.04 0.10 -0.11 23 1 -0.03 0.01 0.03 0.09 0.03 -0.03 0.12 0.03 0.00 24 1 -0.07 0.20 0.23 0.17 -0.14 -0.26 0.03 -0.05 0.11 25 1 -0.00 0.04 0.04 0.12 0.03 -0.05 -0.11 -0.08 0.06 26 1 0.06 -0.15 -0.16 0.09 0.20 0.16 -0.17 -0.01 -0.07 27 1 0.10 -0.01 -0.00 0.02 -0.03 0.03 0.04 0.03 -0.02 28 6 -0.01 -0.08 0.07 -0.02 -0.05 0.03 0.18 0.05 0.08 29 6 -0.01 -0.04 0.11 -0.02 -0.03 0.05 0.19 0.01 0.05 30 6 -0.02 0.03 0.09 -0.02 0.01 0.04 0.00 0.01 0.02 31 6 -0.03 0.05 0.03 -0.01 0.02 0.01 -0.15 0.05 0.06 32 6 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.03 0.15 33 6 0.01 -0.07 0.03 -0.01 -0.05 0.00 0.17 0.03 0.17 34 1 0.01 -0.10 0.00 -0.01 -0.07 -0.02 0.23 0.06 0.24 35 1 0.00 0.01 -0.04 0.02 -0.01 -0.04 -0.05 0.03 0.20 36 1 -0.06 0.11 0.00 -0.01 0.05 0.00 -0.33 0.08 0.01 37 1 -0.03 0.07 0.11 -0.03 0.04 0.06 -0.05 -0.02 -0.05 38 1 -0.02 -0.05 0.15 -0.04 -0.03 0.08 0.27 -0.02 0.03 39 6 0.07 0.04 -0.11 0.02 0.05 -0.07 -0.06 -0.04 -0.05 40 6 0.07 0.05 -0.12 0.01 0.05 -0.09 -0.01 -0.04 -0.04 41 6 -0.00 0.01 -0.01 -0.04 0.03 -0.03 0.02 0.01 0.00 42 6 -0.06 -0.03 0.09 -0.08 0.00 0.04 -0.02 0.06 0.02 43 6 0.00 -0.00 -0.01 -0.03 0.02 -0.02 -0.07 0.07 -0.01 44 6 0.08 0.04 -0.11 0.02 0.05 -0.08 -0.09 0.01 -0.05 45 1 0.11 0.06 -0.16 0.04 0.06 -0.11 -0.13 0.02 -0.08 46 1 -0.02 -0.02 0.03 -0.04 0.01 0.00 -0.10 0.11 0.00 47 1 -0.15 -0.08 0.21 -0.14 -0.03 0.12 -0.01 0.09 0.06 48 1 -0.03 -0.00 0.01 -0.05 0.02 -0.01 0.07 -0.00 0.02 49 1 0.10 0.06 -0.16 0.03 0.07 -0.12 0.01 -0.08 -0.05 50 6 -0.08 0.03 -0.02 -0.14 -0.06 -0.08 0.03 -0.09 -0.06 51 6 -0.09 -0.01 0.00 -0.13 -0.07 -0.05 0.06 -0.03 -0.06 52 6 -0.01 -0.04 0.05 -0.03 -0.05 0.07 0.05 0.04 -0.02 53 6 0.05 -0.03 0.05 0.03 -0.03 0.14 -0.02 0.03 0.01 54 6 0.01 -0.00 -0.03 -0.07 -0.05 0.01 -0.05 -0.04 0.01 55 6 -0.06 0.03 -0.06 -0.15 -0.06 -0.10 -0.01 -0.10 -0.02 56 1 -0.07 0.06 -0.10 -0.18 -0.07 -0.14 -0.01 -0.14 0.01 57 1 0.04 0.00 -0.06 -0.05 -0.04 0.01 -0.09 -0.04 0.05 58 1 0.12 -0.05 0.10 0.14 -0.00 0.27 -0.03 0.08 0.04 59 1 -0.00 -0.07 0.09 0.02 -0.03 0.12 0.08 0.10 -0.02 60 1 -0.13 -0.02 0.01 -0.16 -0.08 -0.07 0.11 -0.02 -0.09 22 23 24 A A A Frequencies -- 227.5091 239.7198 250.5518 Red. masses -- 5.1869 5.7299 4.1720 Frc consts -- 0.1582 0.1940 0.1543 IR Inten -- 10.2717 0.3797 0.3723 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.00 0.03 0.00 0.00 0.01 -0.00 -0.04 0.01 2 8 -0.13 0.06 0.21 -0.04 -0.01 0.15 -0.06 -0.04 0.15 3 6 -0.03 0.08 -0.03 0.04 -0.02 0.06 0.03 -0.01 0.05 4 6 -0.06 0.08 -0.11 0.02 -0.00 0.03 0.03 0.00 0.05 5 6 -0.02 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.01 0.04 6 8 0.04 -0.12 -0.03 -0.03 0.01 0.01 -0.03 0.01 0.01 7 8 -0.04 -0.03 0.07 -0.01 0.01 0.01 -0.00 0.01 0.04 8 6 -0.02 -0.00 0.04 -0.02 0.02 0.00 -0.05 0.03 -0.01 9 6 0.06 -0.04 -0.08 -0.00 0.02 0.00 0.00 0.03 -0.00 10 1 0.06 -0.07 0.02 0.02 -0.03 -0.11 0.06 -0.11 -0.28 11 1 0.22 -0.17 -0.16 -0.11 0.06 0.05 -0.26 0.13 0.10 12 1 -0.00 0.08 -0.25 0.10 0.03 0.09 0.27 0.05 0.21 13 1 -0.03 0.03 0.05 -0.02 0.03 -0.01 -0.05 0.05 -0.07 14 1 -0.03 0.05 0.06 -0.03 0.02 0.00 -0.12 0.03 0.01 15 1 -0.09 0.10 -0.10 -0.00 -0.01 0.02 -0.01 -0.00 0.04 16 6 -0.08 0.11 -0.10 0.06 -0.03 0.01 0.04 -0.01 -0.01 17 6 -0.14 0.03 -0.06 0.09 -0.01 -0.01 0.06 -0.00 -0.02 18 6 -0.09 -0.06 0.03 0.07 0.03 -0.01 0.05 0.02 -0.00 19 6 0.02 -0.04 0.05 0.05 0.05 0.01 0.05 0.04 0.02 20 6 0.08 0.04 -0.01 0.03 -0.00 0.00 0.04 0.00 0.00 21 6 0.01 0.12 -0.09 0.05 -0.04 -0.00 0.05 -0.02 -0.02 22 1 0.05 0.19 -0.13 0.05 -0.06 -0.00 0.05 -0.02 -0.02 23 1 0.18 0.06 0.02 0.00 -0.00 0.00 0.03 0.01 0.00 24 1 0.06 -0.10 0.11 0.02 0.10 0.03 0.04 0.07 0.04 25 1 -0.14 -0.12 0.08 0.08 0.05 -0.01 0.05 0.02 0.00 26 1 -0.25 0.03 -0.06 0.13 -0.02 -0.02 0.07 -0.01 -0.03 27 1 0.13 -0.03 0.01 0.10 -0.03 0.07 0.10 -0.01 0.06 28 6 -0.06 -0.05 -0.01 0.08 -0.01 -0.08 -0.11 -0.08 0.02 29 6 -0.06 -0.03 0.02 0.10 -0.06 -0.12 -0.12 -0.03 0.07 30 6 0.00 0.00 0.02 0.04 -0.06 -0.14 -0.03 0.03 0.08 31 6 0.04 0.00 -0.02 -0.02 -0.03 -0.16 0.06 0.01 0.03 32 6 -0.01 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 -0.02 -0.05 33 6 -0.05 -0.04 -0.05 0.10 -0.02 -0.09 -0.10 -0.07 -0.04 34 1 -0.07 -0.07 -0.09 0.14 -0.04 -0.07 -0.13 -0.10 -0.09 35 1 0.00 0.00 -0.10 0.00 -0.02 -0.08 0.03 -0.01 -0.11 36 1 0.09 0.02 -0.02 -0.10 -0.01 -0.18 0.16 0.03 0.05 37 1 0.02 0.02 0.06 0.04 -0.06 -0.15 -0.01 0.07 0.13 38 1 -0.09 -0.02 0.04 0.15 -0.07 -0.15 -0.18 -0.02 0.12 39 6 0.09 0.01 -0.05 -0.06 0.03 -0.06 -0.06 -0.03 -0.01 40 6 0.10 0.01 -0.06 -0.07 0.04 -0.07 -0.05 -0.03 -0.01 41 6 0.06 -0.02 0.01 -0.08 0.06 -0.04 -0.03 0.01 -0.01 42 6 0.01 -0.05 0.09 -0.11 0.09 -0.01 -0.04 0.05 -0.02 43 6 0.06 -0.03 0.02 -0.10 0.10 -0.04 -0.07 0.05 -0.02 44 6 0.11 0.01 -0.06 -0.09 0.08 -0.07 -0.09 0.01 -0.02 45 1 0.14 0.02 -0.10 -0.10 0.09 -0.11 -0.12 0.02 -0.03 46 1 0.05 -0.04 0.04 -0.11 0.10 -0.03 -0.07 0.07 -0.02 47 1 -0.05 -0.09 0.18 -0.12 0.09 0.03 -0.01 0.08 -0.03 48 1 0.04 -0.02 0.03 -0.05 0.06 -0.02 0.00 0.01 0.00 49 1 0.11 0.03 -0.09 -0.06 0.05 -0.08 -0.06 -0.04 0.00 50 6 0.02 0.04 0.07 0.04 0.01 0.16 0.10 -0.07 -0.07 51 6 0.01 0.02 0.07 0.03 -0.02 0.18 0.14 0.02 -0.12 52 6 -0.01 -0.02 0.02 -0.05 -0.08 0.07 0.08 0.10 -0.12 53 6 -0.01 -0.03 -0.03 -0.12 -0.10 -0.02 0.03 0.10 -0.06 54 6 0.02 0.01 -0.00 -0.03 -0.04 0.07 0.03 0.01 -0.00 55 6 0.03 0.04 0.04 0.04 0.00 0.17 0.08 -0.07 -0.03 56 1 0.04 0.06 0.04 0.06 0.01 0.20 0.07 -0.11 -0.01 57 1 0.04 0.01 -0.03 -0.02 -0.05 0.03 -0.02 0.01 0.07 58 1 -0.04 -0.06 -0.08 -0.22 -0.15 -0.16 -0.01 0.15 -0.05 59 1 -0.04 -0.05 0.00 -0.09 -0.10 0.04 0.08 0.15 -0.15 60 1 0.01 0.02 0.09 0.04 -0.01 0.24 0.21 0.03 -0.16 25 26 27 A A A Frequencies -- 260.4777 263.9889 279.8441 Red. masses -- 1.4877 4.2479 4.9867 Frc consts -- 0.0595 0.1744 0.2301 IR Inten -- 6.3496 0.3725 2.7311 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.00 -0.02 0.01 0.01 0.05 -0.01 0.01 2 8 0.00 0.01 0.00 -0.04 0.00 0.09 0.06 0.03 -0.11 3 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 0.03 -0.03 4 6 -0.03 0.00 -0.02 0.01 0.00 -0.00 -0.03 0.03 -0.05 5 6 -0.04 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 6 8 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.03 -0.02 7 8 -0.08 0.00 -0.05 -0.02 -0.00 -0.03 0.01 0.01 0.03 8 6 0.06 0.01 0.06 0.03 -0.01 0.02 -0.02 0.01 -0.00 9 6 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 10 1 -0.09 0.21 0.45 -0.03 0.06 0.15 0.03 -0.05 -0.09 11 1 0.44 -0.19 -0.18 0.15 -0.07 -0.06 -0.06 0.02 0.01 12 1 -0.43 0.01 -0.36 -0.15 -0.01 -0.12 0.09 0.03 0.03 13 1 0.05 0.01 0.22 0.03 -0.01 0.07 -0.02 0.01 -0.05 14 1 0.21 0.02 0.02 0.09 -0.01 -0.00 -0.07 0.02 0.01 15 1 -0.03 -0.00 -0.02 0.01 -0.00 -0.01 -0.03 0.02 -0.05 16 6 0.02 -0.01 0.02 -0.00 0.02 -0.02 -0.03 -0.00 -0.00 17 6 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.05 -0.03 0.01 18 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.01 19 6 0.01 0.01 -0.01 0.02 0.00 0.01 -0.06 -0.03 0.01 20 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.05 -0.01 -0.00 21 6 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.05 -0.01 -0.01 22 1 -0.00 -0.02 0.03 0.02 0.03 -0.02 -0.05 -0.02 0.00 23 1 -0.02 -0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 24 1 0.00 0.02 -0.02 0.02 -0.00 0.02 -0.06 -0.03 0.01 25 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 -0.05 -0.02 0.00 26 1 0.05 0.01 0.02 -0.02 0.01 -0.02 -0.07 -0.03 0.00 27 1 -0.00 -0.02 0.00 0.06 -0.02 0.02 -0.06 0.03 -0.04 28 6 -0.01 -0.01 0.01 0.04 -0.13 0.02 -0.01 -0.07 0.02 29 6 -0.01 0.00 0.02 0.09 -0.14 0.06 0.02 -0.07 0.06 30 6 -0.00 0.01 0.02 0.01 -0.03 0.00 0.00 -0.00 0.03 31 6 0.00 0.01 0.02 -0.08 0.05 -0.11 -0.03 0.03 -0.03 32 6 -0.00 0.00 0.01 0.05 -0.06 -0.09 0.02 -0.02 -0.04 33 6 -0.01 -0.01 0.01 0.11 -0.16 -0.03 0.03 -0.08 -0.01 34 1 -0.01 -0.01 0.01 0.16 -0.23 -0.06 0.05 -0.12 -0.03 35 1 -0.00 0.00 0.00 0.05 -0.05 -0.13 0.03 -0.02 -0.07 36 1 0.01 0.01 0.02 -0.21 0.17 -0.17 -0.07 0.10 -0.06 37 1 -0.00 0.01 0.02 -0.01 0.03 0.04 0.00 0.03 0.06 38 1 -0.01 0.00 0.03 0.15 -0.18 0.11 0.04 -0.09 0.10 39 6 -0.02 -0.01 -0.02 -0.04 0.02 0.11 0.07 0.19 0.09 40 6 -0.01 -0.00 -0.02 -0.08 0.01 0.14 -0.04 0.24 0.01 41 6 -0.01 0.01 -0.01 -0.04 0.02 0.02 -0.14 0.12 -0.05 42 6 -0.03 0.02 0.00 0.05 0.03 -0.10 -0.10 -0.01 -0.03 43 6 -0.03 0.02 -0.01 0.00 -0.02 0.04 0.06 -0.01 0.02 44 6 -0.02 0.01 -0.03 -0.05 -0.02 0.16 0.14 0.12 0.08 45 1 -0.03 0.02 -0.04 -0.07 -0.05 0.24 0.23 0.11 0.12 46 1 -0.03 0.03 -0.01 0.02 -0.04 0.02 0.12 -0.13 0.01 47 1 -0.03 0.02 0.02 0.13 0.06 -0.26 -0.17 -0.11 -0.05 48 1 0.00 0.00 0.00 -0.05 0.03 -0.01 -0.24 0.14 -0.10 49 1 -0.00 -0.01 -0.03 -0.13 0.02 0.19 -0.08 0.36 -0.01 50 6 0.04 -0.03 -0.01 -0.06 0.08 -0.04 0.07 -0.12 -0.02 51 6 0.05 -0.01 -0.01 -0.08 0.06 -0.04 0.10 -0.07 -0.03 52 6 0.02 0.01 -0.02 -0.01 0.02 -0.02 0.03 0.01 -0.03 53 6 -0.01 0.01 -0.01 0.08 0.04 -0.01 -0.05 -0.00 0.02 54 6 -0.00 -0.01 0.01 0.05 0.07 -0.07 -0.05 -0.07 0.07 55 6 0.02 -0.04 0.02 -0.02 0.10 -0.09 0.01 -0.14 0.05 56 1 0.02 -0.05 0.03 -0.02 0.14 -0.12 -0.00 -0.21 0.08 57 1 -0.02 -0.02 0.03 0.09 0.08 -0.07 -0.10 -0.08 0.12 58 1 -0.04 0.02 -0.02 0.15 0.02 0.04 -0.11 0.05 0.02 59 1 0.02 0.03 -0.04 -0.02 -0.02 0.01 0.05 0.08 -0.06 60 1 0.07 -0.00 -0.02 -0.12 0.05 -0.04 0.16 -0.06 -0.06 28 29 30 A A A Frequencies -- 308.4613 336.7673 378.1058 Red. masses -- 5.5810 6.3506 4.2963 Frc consts -- 0.3129 0.4244 0.3619 IR Inten -- 18.6929 83.4281 16.0679 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 -0.01 -0.00 -0.08 0.02 -0.02 -0.10 -0.01 -0.06 2 8 -0.02 -0.13 0.02 0.00 -0.11 -0.00 -0.06 -0.09 0.01 3 6 0.02 -0.03 0.02 0.04 -0.01 0.06 -0.02 -0.12 -0.08 4 6 0.15 -0.11 0.25 0.34 -0.01 0.18 -0.13 -0.10 -0.09 5 6 0.00 -0.03 0.10 0.12 0.03 0.03 -0.08 -0.09 0.02 6 8 -0.14 0.19 0.10 0.08 -0.24 -0.19 -0.02 -0.10 0.06 7 8 0.00 -0.07 -0.15 -0.15 0.06 0.02 0.03 -0.06 0.02 8 6 0.09 -0.11 -0.05 -0.03 0.19 0.08 0.05 0.13 -0.08 9 6 -0.03 -0.09 0.04 0.00 0.21 0.01 -0.05 0.21 0.05 10 1 -0.08 0.05 0.18 -0.02 0.24 0.09 -0.09 0.36 0.10 11 1 0.06 -0.07 0.02 0.08 0.15 -0.02 -0.12 0.38 0.12 12 1 -0.19 -0.21 0.01 -0.07 0.22 -0.07 -0.13 -0.01 0.20 13 1 0.09 -0.15 0.05 -0.06 0.25 0.20 0.05 0.15 -0.11 14 1 0.21 -0.17 -0.10 0.09 0.22 0.05 -0.01 0.16 -0.05 15 1 0.17 -0.05 0.30 0.38 -0.05 0.16 -0.17 -0.07 -0.08 16 6 -0.06 0.08 -0.09 -0.01 0.01 0.01 0.01 -0.04 -0.05 17 6 -0.10 0.06 -0.04 -0.01 -0.05 -0.03 0.01 0.08 0.04 18 6 -0.06 -0.02 0.01 -0.02 -0.03 0.01 0.03 0.05 0.00 19 6 0.04 -0.03 0.01 -0.04 0.00 0.05 0.08 -0.02 -0.07 20 6 0.07 0.04 -0.01 -0.02 -0.03 -0.02 0.04 0.05 0.04 21 6 0.01 0.11 -0.06 -0.02 -0.03 -0.02 0.03 0.05 0.04 22 1 0.05 0.17 -0.10 -0.02 -0.05 -0.04 0.04 0.10 0.06 23 1 0.15 0.05 0.00 0.00 -0.05 -0.04 0.02 0.09 0.08 24 1 0.07 -0.10 0.03 -0.05 0.04 0.09 0.10 -0.09 -0.15 25 1 -0.10 -0.08 0.05 -0.02 -0.03 0.00 0.01 0.05 0.04 26 1 -0.18 0.05 -0.05 -0.03 -0.09 -0.08 0.02 0.14 0.11 27 1 0.06 0.09 0.01 -0.01 0.08 0.04 0.04 -0.15 -0.07 28 6 -0.01 0.02 -0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.02 29 6 -0.04 0.02 -0.06 -0.03 0.01 -0.04 0.05 0.00 0.02 30 6 -0.01 -0.01 -0.05 -0.02 -0.00 -0.03 0.01 0.00 0.01 31 6 0.04 -0.04 -0.02 0.03 -0.03 -0.01 -0.05 0.03 0.01 32 6 -0.01 0.00 -0.03 -0.00 0.00 -0.02 0.02 -0.01 0.04 33 6 -0.03 0.03 -0.04 -0.03 0.02 -0.03 0.03 0.00 0.03 34 1 -0.05 0.05 -0.04 -0.05 0.03 -0.04 0.05 0.01 0.05 35 1 -0.02 0.00 -0.01 0.00 -0.01 -0.00 0.05 -0.03 0.05 36 1 0.10 -0.08 0.00 0.08 -0.06 0.01 -0.11 0.05 -0.01 37 1 0.00 -0.02 -0.05 -0.02 0.00 -0.04 0.03 -0.02 0.00 38 1 -0.05 0.04 -0.08 -0.03 0.02 -0.05 0.09 -0.02 0.03 39 6 0.04 0.07 0.04 0.01 0.03 0.02 0.01 0.03 0.02 40 6 0.01 0.08 0.01 0.02 0.03 0.01 0.03 0.03 0.02 41 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 42 6 -0.01 -0.04 0.00 0.01 -0.03 0.01 0.02 -0.04 0.02 43 6 0.05 -0.03 0.01 0.03 -0.03 0.00 0.04 -0.03 0.00 44 6 0.08 0.02 0.03 0.03 -0.00 0.01 0.04 -0.01 0.02 45 1 0.13 0.02 0.05 0.06 -0.00 0.02 0.08 -0.01 0.04 46 1 0.08 -0.08 0.00 0.04 -0.04 -0.00 0.05 -0.04 -0.01 47 1 -0.04 -0.08 0.00 -0.00 -0.04 0.01 0.01 -0.06 0.02 48 1 -0.08 0.04 -0.04 -0.02 0.01 -0.02 -0.02 0.01 -0.01 49 1 0.01 0.12 0.00 0.02 0.03 0.01 0.04 0.03 0.00 50 6 0.02 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.03 51 6 0.04 0.01 0.01 -0.03 -0.01 -0.01 0.06 0.02 0.04 52 6 0.01 0.02 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.01 53 6 -0.01 0.01 -0.03 -0.01 0.00 0.02 -0.03 -0.00 -0.06 54 6 0.01 0.00 0.01 -0.03 -0.00 -0.00 0.05 0.01 0.04 55 6 0.04 -0.01 0.02 -0.02 -0.01 -0.01 0.03 0.00 0.02 56 1 0.05 0.00 0.04 -0.01 0.00 -0.00 0.04 0.00 0.03 57 1 0.00 0.00 0.03 -0.03 -0.00 -0.01 0.07 0.02 0.08 58 1 -0.05 0.01 -0.07 0.01 0.00 0.04 -0.08 -0.01 -0.13 59 1 0.01 0.03 -0.02 -0.00 0.01 0.03 0.01 0.01 -0.02 60 1 0.06 0.02 0.01 -0.04 -0.01 -0.02 0.10 0.03 0.08 31 32 33 A A A Frequencies -- 391.8473 403.9578 409.1192 Red. masses -- 5.9727 2.8292 2.8287 Frc consts -- 0.5403 0.2720 0.2790 IR Inten -- 79.2536 1.8024 0.3073 Atom AN X Y Z X Y Z X Y Z 1 15 0.21 -0.12 0.11 -0.01 0.00 -0.01 -0.00 0.00 -0.00 2 8 0.12 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 3 6 0.07 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.04 -0.04 0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 -0.03 -0.10 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 6 8 -0.03 -0.12 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 0.03 -0.06 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 8 6 0.08 0.07 -0.10 -0.00 0.00 0.00 0.01 0.00 -0.01 9 6 -0.04 0.15 0.04 0.00 0.00 -0.00 -0.00 0.01 0.00 10 1 -0.08 0.30 0.10 0.00 -0.00 -0.00 -0.00 0.01 0.01 11 1 -0.09 0.31 0.10 0.00 -0.00 -0.00 -0.01 0.02 0.01 12 1 -0.13 -0.07 0.17 0.00 0.01 -0.00 -0.01 -0.01 0.01 13 1 0.07 0.09 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.05 0.09 -0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 15 1 0.03 -0.00 0.07 0.01 -0.00 0.00 -0.01 0.00 0.00 16 6 -0.02 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.09 0.04 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 18 6 -0.07 -0.04 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.01 19 6 -0.04 -0.07 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 0.04 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 21 6 -0.04 0.06 -0.04 0.01 -0.01 -0.00 -0.00 0.01 0.01 22 1 -0.04 0.08 -0.03 0.01 -0.02 -0.01 -0.00 0.02 0.02 23 1 0.03 0.09 0.08 -0.01 0.01 0.02 0.00 -0.01 -0.02 24 1 -0.01 -0.12 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.08 -0.05 0.04 0.01 -0.01 -0.02 -0.00 0.02 0.02 26 1 -0.18 0.08 0.07 0.01 0.01 0.02 0.01 -0.01 -0.01 27 1 0.13 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.07 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.05 0.03 -0.03 -0.16 0.08 -0.06 0.02 -0.01 0.01 30 6 -0.02 0.00 -0.02 0.18 -0.09 0.06 -0.02 0.01 -0.01 31 6 0.07 -0.04 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 32 6 -0.05 0.03 -0.02 -0.16 0.08 -0.05 0.02 -0.01 0.00 33 6 -0.02 0.03 -0.01 0.17 -0.09 0.06 -0.02 0.01 -0.01 34 1 -0.05 0.04 -0.02 0.39 -0.20 0.15 -0.04 0.02 -0.01 35 1 -0.11 0.06 -0.03 -0.36 0.18 -0.12 0.04 -0.02 0.01 36 1 0.15 -0.09 0.05 -0.04 0.02 -0.01 -0.00 0.00 -0.00 37 1 -0.04 0.02 -0.03 0.39 -0.20 0.14 -0.04 0.02 -0.01 38 1 -0.12 0.07 -0.07 -0.38 0.19 -0.13 0.04 -0.02 0.02 39 6 0.01 -0.03 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 40 6 -0.07 -0.01 -0.04 -0.01 0.00 0.02 -0.10 -0.05 0.17 41 6 -0.07 0.02 -0.03 0.01 0.01 -0.01 0.10 0.05 -0.15 42 6 -0.09 0.09 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.01 43 6 -0.07 0.07 -0.01 -0.00 -0.01 0.02 -0.10 -0.06 0.16 44 6 -0.06 0.05 0.00 0.01 0.00 -0.00 0.10 0.05 -0.15 45 1 -0.13 0.05 -0.02 0.02 0.00 -0.01 0.24 0.12 -0.36 46 1 -0.06 0.05 -0.01 -0.01 -0.01 0.03 -0.22 -0.12 0.35 47 1 -0.07 0.10 -0.06 0.01 -0.00 -0.01 0.01 0.00 -0.02 48 1 -0.03 0.01 0.01 0.01 0.01 -0.02 0.21 0.12 -0.35 49 1 -0.09 0.03 -0.03 -0.02 -0.01 0.03 -0.23 -0.12 0.37 50 6 0.01 0.06 0.07 -0.00 -0.00 -0.01 0.01 -0.00 0.01 51 6 -0.09 0.02 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.04 52 6 -0.02 -0.01 0.00 0.03 0.01 0.03 0.03 0.01 0.03 53 6 0.07 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.02 0.01 -0.08 -0.02 -0.01 -0.03 -0.03 -0.01 -0.03 55 6 -0.02 0.06 -0.02 0.02 0.01 0.03 0.03 0.01 0.04 56 1 -0.03 0.08 -0.06 0.06 0.02 0.08 0.06 0.01 0.07 57 1 -0.04 -0.00 -0.17 -0.05 -0.02 -0.06 -0.07 -0.02 -0.08 58 1 0.15 0.01 0.12 -0.00 0.00 -0.01 -0.00 0.00 0.00 59 1 -0.03 -0.05 0.01 0.06 0.02 0.07 0.06 0.02 0.07 60 1 -0.16 0.00 -0.09 -0.05 -0.02 -0.06 -0.07 -0.03 -0.09 34 35 36 A A A Frequencies -- 414.0236 418.2814 436.4628 Red. masses -- 2.8946 2.9697 5.6714 Frc consts -- 0.2923 0.3061 0.6366 IR Inten -- 0.3440 0.4603 21.7284 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.20 -0.00 2 8 0.00 0.01 -0.00 -0.02 -0.01 0.00 0.03 0.21 0.02 3 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.11 0.07 4 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.06 0.07 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.10 0.07 6 8 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.05 -0.13 0.03 7 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.07 -0.12 -0.09 8 6 0.02 0.00 -0.02 -0.00 0.00 0.00 0.15 -0.02 -0.18 9 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.06 0.04 10 1 -0.01 0.04 0.01 0.00 -0.01 -0.00 -0.09 0.27 0.12 11 1 -0.01 0.04 0.01 0.00 -0.01 -0.00 -0.10 0.27 0.10 12 1 -0.02 -0.02 0.03 0.01 0.01 -0.00 -0.16 -0.24 0.20 13 1 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.14 -0.03 -0.15 14 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.14 -0.03 -0.17 15 1 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.12 0.13 0.09 16 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.07 0.09 17 6 0.04 -0.13 -0.15 0.01 -0.00 -0.00 0.00 -0.02 0.01 18 6 -0.04 0.13 0.15 0.01 0.01 0.01 0.00 -0.05 -0.04 19 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.04 0.04 0.06 20 6 0.04 -0.13 -0.15 0.00 -0.01 -0.00 -0.02 -0.02 -0.02 21 6 -0.04 0.14 0.16 0.00 0.00 0.02 -0.00 -0.04 -0.04 22 1 -0.08 0.29 0.33 0.00 0.01 0.03 0.01 -0.12 -0.10 23 1 0.09 -0.29 -0.34 -0.00 -0.01 -0.01 -0.01 -0.05 -0.06 24 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.06 0.09 0.12 25 1 -0.09 0.28 0.33 0.00 0.02 0.02 0.03 -0.11 -0.13 26 1 0.09 -0.29 -0.34 0.02 -0.01 -0.01 0.01 -0.07 -0.05 27 1 -0.02 0.00 -0.00 -0.01 -0.02 -0.01 -0.08 0.12 0.06 28 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.05 -0.03 0.02 29 6 -0.01 0.01 -0.00 0.04 -0.02 0.01 -0.03 -0.05 0.02 30 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.01 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.04 32 6 -0.01 0.00 -0.01 0.04 -0.02 0.01 0.02 -0.01 -0.04 33 6 0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.01 -0.05 -0.02 34 1 0.02 -0.01 0.01 -0.05 0.03 -0.02 -0.00 -0.09 -0.05 35 1 -0.03 0.01 -0.01 0.08 -0.04 0.02 0.04 -0.02 -0.06 36 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.04 -0.05 37 1 0.02 -0.01 0.01 -0.05 0.02 -0.02 0.02 0.02 0.05 38 1 -0.03 0.01 -0.01 0.09 -0.05 0.03 -0.02 -0.06 0.03 39 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.05 40 6 0.00 0.00 -0.01 0.04 0.02 -0.04 0.02 -0.04 -0.01 41 6 -0.01 -0.00 0.01 -0.02 -0.01 0.03 0.04 -0.03 0.04 42 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.06 -0.01 0.01 43 6 0.00 0.00 -0.01 0.04 0.01 -0.05 -0.00 -0.01 -0.01 44 6 -0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.04 -0.06 -0.02 45 1 -0.02 -0.01 0.02 -0.04 -0.03 0.09 -0.05 -0.06 0.01 46 1 0.01 0.01 -0.01 0.07 0.03 -0.10 -0.03 0.04 -0.00 47 1 0.00 0.00 -0.00 -0.02 -0.02 0.03 0.08 0.01 0.01 48 1 -0.01 -0.01 0.02 -0.05 -0.02 0.07 0.04 -0.04 0.07 49 1 0.01 0.00 -0.01 0.07 0.04 -0.10 0.04 -0.10 -0.01 50 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.06 -0.03 -0.01 51 6 0.00 0.00 0.01 -0.12 -0.04 -0.16 0.03 -0.07 -0.04 52 6 -0.01 -0.00 -0.01 0.12 0.05 0.13 0.01 -0.02 -0.00 53 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.06 54 6 0.00 0.00 0.01 -0.11 -0.03 -0.15 -0.06 -0.03 0.02 55 6 -0.01 -0.00 -0.01 0.14 0.04 0.16 -0.00 -0.06 0.02 56 1 -0.01 -0.01 -0.01 0.26 0.08 0.33 -0.02 -0.12 0.04 57 1 0.01 0.00 0.01 -0.26 -0.08 -0.32 -0.09 -0.04 0.01 58 1 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 0.01 0.09 59 1 -0.01 -0.01 -0.01 0.26 0.09 0.30 0.02 0.04 -0.03 60 1 0.01 0.00 0.01 -0.27 -0.10 -0.36 0.01 -0.07 -0.06 37 38 39 A A A Frequencies -- 456.9188 460.3489 499.5373 Red. masses -- 5.0590 4.6011 3.8324 Frc consts -- 0.6223 0.5745 0.5634 IR Inten -- 7.0374 36.3778 18.0707 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 -0.04 0.18 -0.02 0.14 0.04 0.00 0.00 -0.07 2 8 -0.03 0.02 -0.06 0.11 0.04 0.05 -0.04 -0.07 -0.01 3 6 -0.04 0.04 -0.01 0.14 -0.09 -0.09 -0.04 -0.06 0.02 4 6 -0.03 0.02 -0.00 0.06 -0.03 -0.00 -0.01 -0.05 -0.04 5 6 -0.01 -0.00 -0.02 0.01 0.02 -0.00 -0.01 -0.00 0.01 6 8 0.02 -0.03 -0.00 -0.00 0.07 0.01 -0.01 0.03 0.02 7 8 0.02 -0.01 -0.01 -0.03 0.03 0.03 -0.02 -0.01 0.02 8 6 0.02 -0.01 -0.02 -0.05 0.02 0.06 -0.02 0.02 0.02 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 10 1 -0.01 0.02 0.01 0.02 -0.06 -0.03 0.00 -0.00 -0.00 11 1 -0.01 0.02 0.01 0.02 -0.06 -0.02 0.00 -0.00 -0.00 12 1 -0.01 -0.03 0.02 0.04 0.08 -0.05 0.01 0.03 -0.01 13 1 0.02 -0.01 -0.04 -0.05 0.02 0.05 -0.02 0.02 0.02 14 1 0.00 -0.01 -0.02 -0.04 0.02 0.05 -0.02 0.02 0.02 15 1 0.07 0.02 0.03 0.03 -0.01 -0.00 -0.08 -0.08 -0.08 16 6 -0.00 0.01 0.05 0.07 -0.13 -0.20 -0.05 0.05 0.06 17 6 0.02 -0.01 0.00 -0.03 0.01 0.04 -0.01 0.02 -0.03 18 6 0.02 -0.00 -0.02 -0.05 0.03 0.11 0.01 -0.00 -0.04 19 6 0.00 0.03 0.02 -0.03 -0.15 -0.11 0.04 0.06 0.03 20 6 0.00 -0.02 -0.01 -0.06 0.06 0.07 0.04 -0.02 -0.02 21 6 0.01 -0.02 0.01 -0.05 0.05 0.02 0.02 0.00 -0.00 22 1 0.02 -0.06 -0.02 -0.11 0.15 0.19 0.06 -0.02 -0.09 23 1 -0.01 -0.05 -0.05 -0.06 0.19 0.23 0.04 -0.08 -0.09 24 1 -0.01 0.05 0.03 -0.00 -0.25 -0.21 0.04 0.07 0.06 25 1 0.03 -0.02 -0.06 -0.09 0.19 0.26 0.01 -0.09 -0.10 26 1 0.06 -0.04 -0.03 -0.14 0.14 0.20 0.03 -0.03 -0.09 27 1 -0.10 0.05 -0.02 0.27 -0.05 -0.08 -0.09 -0.10 0.01 28 6 -0.04 0.07 0.02 -0.06 0.01 0.02 -0.05 0.03 -0.05 29 6 0.01 -0.01 -0.04 -0.02 -0.04 0.00 0.01 0.02 -0.00 30 6 0.03 -0.06 -0.04 0.01 -0.03 -0.00 0.03 0.00 0.01 31 6 -0.03 -0.02 -0.10 -0.01 0.01 -0.06 -0.04 0.03 0.02 32 6 0.03 0.00 -0.03 0.03 -0.01 -0.03 0.02 -0.01 0.03 33 6 0.06 0.04 -0.03 0.01 -0.02 -0.02 -0.00 -0.00 0.01 34 1 0.10 -0.01 -0.04 0.04 -0.07 -0.04 0.04 -0.00 0.05 35 1 0.04 -0.02 0.04 0.05 -0.02 -0.02 0.07 -0.04 0.04 36 1 -0.07 -0.01 -0.11 -0.03 0.03 -0.07 -0.07 0.03 0.01 37 1 0.08 -0.08 -0.01 0.06 -0.02 0.04 0.08 -0.04 0.02 38 1 0.07 -0.02 -0.09 0.02 -0.05 -0.00 0.05 -0.00 0.03 39 6 -0.14 -0.08 0.22 -0.05 -0.02 -0.00 0.04 0.03 -0.05 40 6 0.03 0.01 -0.04 0.01 -0.04 -0.01 0.01 0.02 0.00 41 6 0.07 0.03 -0.10 0.03 -0.02 -0.00 -0.02 -0.00 0.03 42 6 -0.09 -0.06 0.16 0.01 -0.01 0.03 0.03 0.00 -0.04 43 6 0.06 0.03 -0.09 -0.01 -0.00 -0.03 -0.01 -0.01 0.02 44 6 0.04 0.01 -0.05 -0.03 -0.03 -0.04 0.01 0.00 0.01 45 1 0.15 0.07 -0.23 -0.02 -0.03 -0.06 -0.01 -0.01 0.06 46 1 0.17 0.09 -0.25 -0.02 0.05 -0.05 -0.03 -0.03 0.06 47 1 -0.19 -0.11 0.32 0.01 0.00 0.06 0.04 0.01 -0.07 48 1 0.19 0.09 -0.28 0.06 -0.02 -0.01 -0.06 -0.02 0.07 49 1 0.11 0.05 -0.17 0.04 -0.07 -0.03 -0.01 0.01 0.03 50 6 0.03 -0.02 0.09 0.09 -0.00 0.05 0.21 0.07 0.23 51 6 0.01 0.04 -0.02 0.02 -0.04 -0.03 0.01 -0.02 -0.01 52 6 -0.03 0.05 -0.08 -0.02 -0.01 -0.04 -0.08 -0.04 -0.11 53 6 0.10 0.08 -0.00 0.02 0.01 0.08 0.11 0.02 0.17 54 6 0.03 0.01 -0.05 -0.05 -0.02 -0.01 -0.09 -0.03 -0.09 55 6 0.01 -0.03 -0.08 -0.01 -0.05 -0.02 -0.02 -0.02 -0.01 56 1 -0.02 -0.00 -0.16 -0.06 -0.10 -0.05 -0.15 -0.10 -0.17 57 1 -0.04 -0.01 -0.04 -0.11 -0.04 -0.05 -0.26 -0.09 -0.30 58 1 0.15 0.10 0.06 0.06 0.04 0.14 0.21 0.06 0.30 59 1 -0.10 0.00 -0.14 -0.06 0.01 -0.12 -0.26 -0.07 -0.34 60 1 0.05 0.04 -0.07 -0.01 -0.06 -0.08 -0.12 -0.06 -0.17 40 41 42 A A A Frequencies -- 516.7981 541.8844 546.7341 Red. masses -- 3.9671 4.4754 5.0423 Frc consts -- 0.6243 0.7743 0.8880 IR Inten -- 51.5869 24.9055 54.9841 Atom AN X Y Z X Y Z X Y Z 1 15 -0.08 0.02 0.02 -0.01 0.11 0.02 -0.09 -0.01 0.19 2 8 -0.11 0.04 -0.02 0.18 -0.06 -0.00 0.05 -0.01 -0.05 3 6 -0.06 0.02 -0.05 0.06 -0.19 0.04 0.00 -0.02 -0.00 4 6 -0.03 0.02 -0.01 -0.04 -0.14 -0.10 -0.04 -0.03 0.00 5 6 -0.01 0.01 -0.01 -0.05 -0.01 -0.07 -0.03 0.01 -0.05 6 8 0.01 -0.02 -0.01 0.01 0.06 0.02 0.03 -0.01 -0.00 7 8 0.01 0.00 -0.01 -0.01 0.01 0.05 0.02 0.02 0.01 8 6 0.01 -0.01 -0.01 -0.06 0.04 0.07 -0.01 0.00 0.01 9 6 0.00 -0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.00 -0.02 -0.01 11 1 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.00 -0.02 -0.01 12 1 -0.00 -0.02 0.01 0.04 0.11 -0.04 0.01 0.02 -0.01 13 1 0.01 -0.02 -0.02 -0.05 0.05 0.04 -0.00 -0.00 -0.01 14 1 0.00 -0.02 -0.01 -0.08 0.05 0.08 -0.03 0.00 0.02 15 1 0.01 0.03 0.01 -0.03 -0.21 -0.15 0.15 -0.05 0.04 16 6 0.01 -0.07 -0.03 -0.08 0.14 0.10 -0.01 0.02 0.02 17 6 0.03 -0.01 0.01 -0.06 0.06 -0.04 -0.01 0.01 -0.00 18 6 0.02 0.04 0.01 -0.02 -0.05 -0.06 -0.00 -0.01 -0.01 19 6 0.03 -0.01 -0.04 0.01 0.07 0.09 0.00 0.01 0.02 20 6 -0.00 0.01 0.03 0.06 -0.03 -0.07 0.01 -0.01 -0.01 21 6 0.02 -0.04 0.03 -0.01 0.07 -0.03 -0.00 0.01 -0.00 22 1 0.01 -0.01 0.07 0.07 0.00 -0.21 0.01 -0.01 -0.04 23 1 -0.06 0.05 0.08 0.14 -0.17 -0.24 0.02 -0.04 -0.05 24 1 0.03 -0.01 -0.08 0.03 0.06 0.13 0.00 0.01 0.02 25 1 0.01 0.09 0.06 -0.01 -0.25 -0.20 0.00 -0.04 -0.04 26 1 0.06 0.04 0.07 -0.05 -0.08 -0.20 -0.00 -0.02 -0.04 27 1 -0.07 0.05 -0.06 0.02 -0.35 0.05 -0.01 -0.03 -0.00 28 6 0.27 -0.13 0.12 0.09 -0.05 0.08 -0.08 0.08 0.05 29 6 0.00 -0.01 -0.00 -0.01 -0.04 0.01 -0.02 -0.02 -0.01 30 6 -0.11 0.04 -0.05 -0.05 0.00 -0.02 0.01 -0.07 -0.01 31 6 0.17 -0.09 0.03 0.08 -0.04 -0.02 -0.03 -0.02 -0.11 32 6 -0.11 0.07 -0.06 -0.04 0.04 -0.04 0.06 0.01 -0.02 33 6 0.03 0.01 -0.00 0.02 -0.01 -0.00 0.03 0.08 -0.03 34 1 -0.18 0.10 -0.09 -0.07 0.00 -0.06 0.08 0.01 -0.05 35 1 -0.39 0.20 -0.13 -0.16 0.10 -0.07 0.11 -0.04 0.10 36 1 0.26 -0.14 0.06 0.10 -0.05 -0.01 -0.06 -0.01 -0.11 37 1 -0.38 0.19 -0.14 -0.16 0.10 -0.03 0.10 -0.08 0.05 38 1 -0.22 0.11 -0.11 -0.09 0.01 -0.04 0.08 -0.04 -0.07 39 6 0.01 0.04 -0.04 -0.06 -0.02 0.04 0.14 0.07 -0.24 40 6 0.01 0.03 0.01 -0.01 -0.02 0.01 0.02 0.00 -0.04 41 6 -0.01 0.02 0.03 0.02 0.00 -0.02 -0.06 -0.04 0.11 42 6 0.04 -0.01 -0.02 -0.01 -0.01 0.04 0.09 0.05 -0.14 43 6 0.01 -0.02 0.03 -0.01 0.00 -0.04 -0.07 -0.03 0.10 44 6 0.02 -0.01 0.01 -0.03 -0.02 -0.02 0.01 0.00 -0.04 45 1 0.02 -0.02 0.06 0.01 -0.00 -0.06 -0.12 -0.07 0.16 46 1 -0.02 -0.03 0.06 0.02 0.05 -0.10 -0.25 -0.11 0.36 47 1 0.04 -0.02 -0.04 -0.01 -0.01 0.06 0.14 0.07 -0.20 48 1 -0.05 0.01 0.06 0.07 0.02 -0.08 -0.23 -0.13 0.38 49 1 -0.01 0.02 0.04 0.04 -0.04 -0.03 -0.09 -0.07 0.14 50 6 0.05 -0.01 0.07 -0.01 -0.01 -0.06 -0.05 -0.07 0.02 51 6 0.01 -0.00 -0.00 0.01 -0.03 -0.02 0.01 0.03 0.00 52 6 -0.02 0.01 -0.03 0.02 -0.00 0.02 0.01 0.05 -0.01 53 6 0.04 0.03 0.03 -0.04 -0.01 -0.01 0.03 0.05 -0.06 54 6 -0.02 -0.01 -0.03 0.00 0.01 0.02 0.04 -0.03 -0.00 55 6 0.02 -0.03 -0.01 0.01 -0.00 0.01 0.04 -0.07 -0.02 56 1 -0.01 -0.04 -0.06 0.02 -0.02 0.04 0.06 -0.02 -0.03 57 1 -0.08 -0.03 -0.07 0.03 0.02 0.06 -0.00 -0.03 0.08 58 1 0.06 0.04 0.06 -0.05 -0.02 -0.03 0.02 0.06 -0.07 59 1 -0.07 -0.01 -0.09 0.07 0.04 0.06 0.01 0.02 0.02 60 1 -0.00 -0.01 -0.06 0.02 -0.02 0.02 0.09 0.04 -0.04 43 44 45 A A A Frequencies -- 608.7144 633.5014 634.9859 Red. masses -- 5.5603 6.4155 6.4204 Frc consts -- 1.2139 1.5170 1.5252 IR Inten -- 7.0526 0.2160 0.2064 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 0.05 0.03 0.01 -0.00 -0.01 0.00 -0.01 0.00 2 8 0.03 0.03 -0.05 0.01 -0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.21 -0.07 0.22 -0.01 -0.00 0.02 -0.01 0.01 -0.01 4 6 -0.10 -0.08 0.13 -0.01 -0.00 0.00 -0.00 0.01 -0.00 5 6 0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 8 0.06 -0.07 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 0.02 0.07 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.07 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.02 -0.06 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.00 13 1 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.01 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.05 -0.26 0.01 -0.00 -0.01 -0.00 0.02 0.02 0.01 16 6 -0.18 -0.15 -0.05 -0.01 -0.01 0.00 -0.01 0.01 -0.01 17 6 -0.10 0.06 -0.15 -0.01 -0.01 -0.00 0.02 0.02 -0.02 18 6 -0.08 0.13 -0.05 -0.02 0.01 -0.01 0.04 -0.00 0.01 19 6 0.22 0.04 -0.11 0.01 0.01 -0.01 0.01 -0.01 0.01 20 6 0.09 0.00 0.11 0.01 0.01 -0.00 -0.01 -0.03 0.02 21 6 0.07 -0.09 0.01 0.02 -0.01 0.00 -0.03 0.00 -0.01 22 1 0.15 0.18 0.03 0.02 0.01 0.02 -0.02 0.00 -0.02 23 1 -0.11 0.14 0.26 -0.01 0.02 0.01 0.00 -0.03 0.02 24 1 0.23 0.04 -0.05 0.02 0.00 0.02 -0.01 0.02 -0.03 25 1 -0.24 0.12 0.23 -0.03 0.01 0.01 0.03 -0.01 0.02 26 1 0.03 0.19 0.01 0.00 0.01 0.01 0.00 0.02 -0.02 27 1 -0.28 0.07 0.19 -0.01 -0.01 0.02 -0.01 0.01 -0.01 28 6 -0.03 0.01 0.02 0.04 0.06 -0.03 -0.06 -0.09 0.03 29 6 -0.03 -0.03 -0.00 0.04 0.15 0.09 -0.06 -0.21 -0.14 30 6 0.01 -0.01 -0.00 -0.08 -0.06 0.16 0.14 0.09 -0.23 31 6 -0.01 0.01 -0.03 -0.05 -0.06 0.03 0.05 0.10 -0.03 32 6 0.02 0.01 0.00 -0.05 -0.17 -0.10 0.07 0.23 0.16 33 6 -0.01 0.00 0.00 0.08 0.05 -0.14 -0.12 -0.08 0.21 34 1 0.02 -0.04 -0.01 0.08 0.12 -0.07 -0.15 -0.17 0.10 35 1 0.07 -0.01 0.02 -0.07 -0.18 -0.03 0.12 0.26 0.03 36 1 -0.00 -0.00 -0.03 0.07 0.13 -0.01 -0.15 -0.18 0.03 37 1 0.06 -0.01 0.04 -0.08 -0.14 0.08 0.15 0.20 -0.12 38 1 0.01 -0.05 0.00 0.07 0.16 0.03 -0.12 -0.22 -0.03 39 6 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.03 0.01 0.01 40 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 -0.00 0.01 41 6 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.05 -0.01 42 6 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.02 43 6 0.02 0.01 0.00 0.02 0.01 0.02 -0.03 0.00 -0.02 44 6 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.05 0.01 45 1 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.05 0.02 46 1 0.03 0.02 -0.02 0.01 0.00 0.02 -0.02 -0.04 -0.00 47 1 -0.01 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.04 0.01 48 1 0.04 0.01 -0.02 0.00 0.01 0.02 -0.01 -0.05 -0.00 49 1 -0.01 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 0.03 0.02 50 6 0.01 0.02 -0.03 0.07 -0.09 -0.03 0.04 -0.07 -0.02 51 6 0.02 -0.01 -0.02 -0.01 -0.26 0.07 -0.01 -0.16 0.05 52 6 0.03 -0.02 -0.00 -0.22 0.03 0.18 -0.16 0.03 0.12 53 6 -0.03 -0.02 0.01 -0.08 0.09 0.03 -0.04 0.07 0.01 54 6 -0.01 0.01 0.02 0.01 0.29 -0.07 0.01 0.18 -0.05 55 6 -0.02 0.02 0.01 0.21 -0.02 -0.16 0.14 -0.02 -0.11 56 1 -0.02 -0.01 0.03 0.16 -0.16 -0.12 0.12 -0.10 -0.07 57 1 0.04 0.01 0.02 -0.10 0.27 0.00 -0.07 0.17 0.01 58 1 -0.04 -0.01 0.01 0.10 -0.20 -0.08 0.09 -0.12 -0.05 59 1 0.05 0.02 0.01 -0.20 0.17 0.11 -0.14 0.10 0.08 60 1 -0.00 -0.01 0.01 0.08 -0.25 -0.03 0.07 -0.15 -0.01 46 47 48 A A A Frequencies -- 635.8278 636.3776 673.9294 Red. masses -- 6.4254 6.3876 6.5912 Frc consts -- 1.5305 1.5241 1.7638 IR Inten -- 0.7848 0.2511 10.3719 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.05 -0.02 -0.03 2 8 -0.03 -0.01 -0.02 0.01 0.01 -0.02 0.20 0.02 0.04 3 6 0.01 -0.01 -0.02 -0.00 0.01 0.04 0.04 0.02 0.18 4 6 0.01 -0.00 -0.01 -0.03 0.02 0.01 -0.11 0.03 0.05 5 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.05 -0.02 6 8 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.06 -0.02 7 8 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.03 0.05 -0.02 8 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.02 9 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.01 11 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 12 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 13 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.04 -0.04 14 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.04 -0.02 15 1 0.00 0.01 -0.00 -0.03 0.00 -0.00 -0.08 -0.07 -0.01 16 6 -0.03 0.05 -0.04 -0.06 0.07 -0.08 0.02 0.01 -0.01 17 6 0.06 0.11 -0.08 0.09 0.21 -0.17 -0.01 -0.02 -0.02 18 6 0.16 -0.02 0.05 0.28 -0.02 0.10 -0.03 -0.01 0.01 19 6 0.03 -0.04 0.05 0.07 -0.08 0.08 -0.02 -0.03 -0.01 20 6 -0.05 -0.13 0.09 -0.09 -0.23 0.18 0.01 0.04 -0.03 21 6 -0.15 0.01 -0.04 -0.26 0.01 -0.09 0.00 0.03 -0.05 22 1 -0.11 0.06 -0.08 -0.19 0.14 -0.14 -0.03 0.09 0.04 23 1 0.03 -0.13 0.09 0.05 -0.19 0.23 0.04 0.13 0.08 24 1 -0.07 0.08 -0.09 -0.11 0.16 -0.15 -0.02 0.00 0.10 25 1 0.13 -0.08 0.07 0.19 -0.11 0.20 -0.05 0.08 0.10 26 1 -0.02 0.10 -0.10 -0.06 0.21 -0.17 -0.08 0.05 0.06 27 1 0.00 -0.00 -0.02 0.00 0.04 0.04 0.10 0.05 0.19 28 6 -0.01 -0.00 -0.00 0.02 0.02 -0.01 0.03 -0.06 -0.17 29 6 -0.01 -0.01 -0.01 0.02 0.04 0.03 0.09 0.08 -0.06 30 6 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.06 0.12 -0.07 31 6 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.05 0.17 32 6 0.01 0.02 0.01 -0.02 -0.05 -0.03 -0.08 -0.09 0.01 33 6 -0.02 -0.00 0.01 0.03 0.01 -0.04 -0.04 -0.14 0.01 34 1 -0.01 -0.01 0.01 0.03 0.04 -0.02 -0.05 -0.03 0.11 35 1 0.03 0.01 0.01 -0.04 -0.04 -0.01 -0.05 -0.04 -0.18 36 1 -0.01 -0.01 0.00 0.03 0.04 -0.00 -0.02 0.03 0.17 37 1 0.03 0.01 -0.00 -0.04 -0.03 0.02 0.00 0.01 -0.22 38 1 -0.01 -0.02 -0.00 0.02 0.05 0.00 0.02 0.06 0.09 39 6 -0.05 -0.10 -0.06 0.02 0.05 0.03 -0.11 0.08 -0.04 40 6 -0.23 -0.02 -0.15 0.12 0.02 0.08 0.00 0.09 0.04 41 6 -0.08 0.29 0.04 0.04 -0.15 -0.02 0.02 0.11 0.05 42 6 0.05 0.09 0.07 -0.02 -0.05 -0.03 0.09 -0.07 0.04 43 6 0.26 0.02 0.17 -0.13 -0.02 -0.09 -0.04 -0.06 -0.05 44 6 0.08 -0.27 -0.04 -0.04 0.13 0.02 -0.06 -0.08 -0.06 45 1 -0.05 -0.24 -0.11 0.03 0.12 0.06 0.03 -0.10 -0.02 46 1 0.19 0.16 0.17 -0.10 -0.08 -0.09 -0.10 0.08 -0.06 47 1 -0.11 -0.19 -0.12 0.06 0.09 0.07 0.09 -0.09 0.02 48 1 0.05 0.27 0.12 -0.03 -0.13 -0.06 -0.09 0.13 -0.04 49 1 -0.17 -0.15 -0.15 0.09 0.08 0.09 0.07 -0.04 0.03 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.10 -0.11 0.11 51 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.07 0.08 0.07 52 6 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.10 0.09 0.03 53 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.12 0.11 -0.08 54 6 0.00 0.01 0.00 -0.00 -0.01 0.00 0.05 -0.12 -0.04 55 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.08 -0.13 0.00 56 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.10 -0.01 -0.07 57 1 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.14 -0.15 0.04 58 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.11 0.11 -0.09 59 1 0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.18 -0.09 0.06 60 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 0.10 -0.05 49 50 51 A A A Frequencies -- 689.1164 705.5854 709.2564 Red. masses -- 6.7127 5.0506 1.9457 Frc consts -- 1.8781 1.4815 0.5767 IR Inten -- 31.6237 9.0268 47.8963 Atom AN X Y Z X Y Z X Y Z 1 15 0.06 -0.07 0.02 0.10 0.02 0.01 -0.02 -0.00 -0.01 2 8 -0.03 -0.08 -0.02 -0.08 0.09 -0.00 0.02 -0.02 0.00 3 6 0.00 0.03 0.02 -0.02 -0.03 -0.14 0.01 0.01 0.05 4 6 -0.04 0.01 0.02 0.17 -0.02 -0.08 -0.03 0.01 0.01 5 6 -0.01 0.01 -0.01 0.11 -0.08 0.04 -0.03 0.01 -0.01 6 8 0.01 -0.02 -0.00 -0.05 0.10 0.01 0.01 -0.02 -0.00 7 8 0.01 0.02 -0.01 -0.06 -0.10 0.03 0.01 0.02 -0.00 8 6 0.01 -0.00 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.00 9 6 -0.00 -0.01 0.00 0.00 0.05 -0.00 -0.00 -0.01 0.00 10 1 0.00 -0.01 -0.00 -0.01 0.07 0.02 0.00 -0.01 -0.00 11 1 0.00 -0.02 -0.00 -0.00 0.09 0.01 -0.00 -0.01 -0.00 12 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.01 -0.00 13 1 0.01 -0.01 -0.01 -0.04 0.06 0.07 0.01 -0.01 -0.02 14 1 0.00 -0.01 -0.01 -0.00 0.06 0.02 -0.00 -0.01 -0.00 15 1 0.01 0.00 0.03 0.01 0.08 -0.06 -0.03 -0.03 -0.01 16 6 0.03 0.02 -0.00 -0.08 -0.04 0.02 0.01 0.06 0.05 17 6 0.02 -0.02 0.01 -0.05 0.04 -0.03 0.03 -0.05 -0.03 18 6 0.01 -0.01 0.02 -0.05 0.06 -0.03 -0.01 0.06 0.10 19 6 -0.03 -0.02 -0.00 0.09 0.05 -0.02 -0.02 -0.06 -0.04 20 6 -0.01 0.03 -0.02 0.01 -0.06 0.09 -0.03 0.10 0.06 21 6 0.00 0.01 -0.02 0.01 -0.08 0.07 0.01 -0.02 -0.08 22 1 -0.02 -0.01 -0.00 0.09 -0.12 -0.09 0.05 -0.22 -0.28 23 1 0.02 0.04 0.00 -0.10 -0.19 -0.06 0.06 -0.01 -0.07 24 1 -0.03 -0.02 0.01 0.11 -0.06 -0.18 0.06 -0.31 -0.32 25 1 0.03 0.04 0.02 -0.07 -0.13 -0.11 0.05 -0.04 -0.07 26 1 -0.00 -0.02 0.02 0.08 -0.06 -0.15 0.06 -0.26 -0.27 27 1 -0.00 0.08 0.02 -0.06 -0.15 -0.14 -0.02 0.02 0.05 28 6 -0.01 0.03 0.08 0.04 -0.02 0.01 0.05 -0.02 0.02 29 6 -0.05 -0.05 0.03 -0.04 0.02 -0.00 -0.03 0.01 -0.01 30 6 -0.03 -0.06 0.03 0.06 -0.03 0.03 0.07 -0.04 0.03 31 6 0.00 -0.02 -0.09 -0.04 0.02 -0.01 -0.03 0.01 -0.01 32 6 0.04 0.07 0.01 0.06 -0.04 0.01 0.07 -0.03 0.02 33 6 0.02 0.08 0.00 -0.04 0.01 -0.02 -0.03 0.02 -0.01 34 1 0.04 0.01 -0.04 -0.19 0.09 -0.07 -0.26 0.14 -0.10 35 1 0.05 0.03 0.12 -0.03 0.01 -0.02 -0.12 0.06 -0.03 36 1 0.02 -0.04 -0.08 -0.22 0.13 -0.08 -0.32 0.16 -0.12 37 1 0.02 -0.01 0.11 -0.03 0.02 0.00 -0.13 0.06 -0.04 38 1 -0.00 -0.05 -0.04 -0.20 0.10 -0.06 -0.27 0.14 -0.10 39 6 -0.20 0.16 -0.07 -0.05 0.05 -0.02 0.01 -0.01 0.00 40 6 0.04 0.21 0.09 0.02 0.06 0.04 -0.01 -0.01 -0.00 41 6 0.06 0.19 0.11 0.03 0.05 0.02 -0.00 -0.01 -0.01 42 6 0.21 -0.17 0.08 0.06 -0.05 0.03 -0.02 0.01 -0.00 43 6 -0.12 -0.14 -0.12 -0.04 -0.04 -0.05 0.01 0.01 0.01 44 6 -0.13 -0.12 -0.13 -0.05 -0.03 -0.03 0.01 0.00 0.01 45 1 0.07 -0.16 -0.02 0.01 -0.04 0.02 -0.01 0.01 0.00 46 1 -0.27 0.14 -0.12 -0.09 0.05 -0.06 0.03 -0.01 -0.00 47 1 0.22 -0.17 0.07 0.06 -0.04 0.05 -0.02 0.01 -0.01 48 1 -0.22 0.24 -0.06 -0.06 0.07 -0.03 0.02 -0.01 -0.01 49 1 0.16 -0.00 0.09 0.03 0.02 0.05 -0.01 -0.01 -0.01 50 6 0.07 0.07 -0.07 -0.04 -0.06 0.11 0.01 0.01 0.00 51 6 0.06 -0.07 -0.04 -0.12 0.05 -0.00 0.01 -0.00 -0.01 52 6 0.05 -0.07 -0.02 -0.03 0.08 0.10 0.02 -0.00 0.00 53 6 -0.07 -0.07 0.07 0.03 0.06 -0.12 -0.00 -0.01 0.01 54 6 -0.04 0.11 0.01 0.08 -0.08 0.05 0.00 0.01 0.01 55 6 -0.03 0.10 -0.00 -0.00 -0.11 -0.06 -0.00 0.01 0.00 56 1 -0.06 -0.00 0.04 -0.02 -0.03 -0.16 -0.05 -0.02 -0.05 57 1 0.07 0.13 -0.08 -0.02 -0.10 0.15 -0.03 -0.01 -0.05 58 1 -0.06 -0.10 0.06 -0.04 0.03 -0.21 -0.06 -0.02 -0.06 59 1 0.08 0.06 -0.08 -0.05 -0.05 0.18 -0.02 -0.01 -0.05 60 1 -0.01 -0.08 0.02 -0.10 0.04 -0.14 -0.04 -0.02 -0.05 52 53 54 A A A Frequencies -- 710.6724 714.4023 716.7619 Red. masses -- 1.7123 1.7143 2.0554 Frc consts -- 0.5095 0.5155 0.6221 IR Inten -- 57.6639 28.2693 28.5230 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 0.05 2 8 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.03 0.00 3 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 4 6 0.03 -0.00 -0.02 -0.01 0.00 -0.00 0.03 -0.01 0.00 5 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 8 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 7 8 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 9 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 11 1 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 13 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 14 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 15 1 0.02 0.01 -0.01 -0.03 -0.00 -0.01 0.14 0.02 0.06 16 6 -0.02 0.03 0.04 0.00 0.01 0.01 -0.02 -0.02 -0.00 17 6 0.01 -0.02 -0.03 0.01 -0.01 -0.00 -0.02 0.02 0.00 18 6 -0.02 0.06 0.07 0.00 0.00 0.01 -0.01 0.01 -0.01 19 6 0.02 -0.03 -0.04 -0.00 -0.01 -0.01 0.02 0.02 0.01 20 6 -0.02 0.05 0.08 -0.00 0.01 0.00 0.00 -0.02 0.02 21 6 0.01 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.03 22 1 0.06 -0.19 -0.23 -0.00 -0.01 -0.02 0.02 -0.04 -0.02 23 1 0.01 -0.07 -0.07 0.01 0.02 0.01 -0.02 -0.08 -0.05 24 1 0.08 -0.25 -0.30 -0.00 -0.02 -0.01 0.03 -0.03 -0.07 25 1 0.02 -0.08 -0.09 0.01 0.01 0.01 -0.01 -0.07 -0.07 26 1 0.07 -0.21 -0.25 0.00 -0.02 -0.01 0.02 -0.02 -0.04 27 1 -0.03 -0.04 -0.02 -0.00 0.00 0.01 0.00 -0.03 -0.05 28 6 -0.06 0.02 -0.03 -0.02 0.01 0.02 0.04 -0.03 -0.04 29 6 0.04 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.04 -0.03 30 6 -0.08 0.05 -0.03 -0.03 -0.01 0.01 0.06 0.02 -0.01 31 6 0.03 -0.01 0.02 0.01 -0.01 -0.02 -0.03 0.03 0.05 32 6 -0.09 0.04 -0.03 -0.01 0.03 -0.00 0.01 -0.07 0.01 33 6 0.04 -0.03 0.01 0.02 0.02 0.01 -0.05 -0.03 -0.02 34 1 0.30 -0.16 0.11 0.08 -0.03 0.01 -0.12 0.04 -0.00 35 1 0.13 -0.07 0.04 0.03 0.00 0.05 -0.01 -0.03 -0.08 36 1 0.37 -0.18 0.14 0.09 -0.05 0.00 -0.15 0.09 0.00 37 1 0.13 -0.07 0.04 0.02 -0.01 0.05 -0.01 0.01 -0.09 38 1 0.31 -0.16 0.11 0.07 -0.05 0.01 -0.11 0.09 -0.02 39 6 -0.01 0.00 0.01 0.05 0.02 -0.07 0.00 0.01 -0.02 40 6 0.01 0.01 -0.01 -0.04 -0.02 0.06 -0.00 0.01 0.01 41 6 -0.01 -0.00 0.02 0.07 0.04 -0.11 0.02 0.01 -0.02 42 6 0.01 -0.00 -0.01 -0.03 -0.01 0.04 0.01 -0.01 0.00 43 6 -0.01 -0.01 0.01 0.07 0.04 -0.11 0.01 0.00 -0.03 44 6 0.00 0.00 -0.01 -0.03 -0.02 0.05 -0.01 -0.00 -0.00 45 1 0.03 0.01 -0.05 -0.26 -0.14 0.40 -0.07 -0.04 0.11 46 1 -0.00 0.01 -0.01 -0.11 -0.06 0.18 -0.08 -0.02 0.08 47 1 0.04 0.02 -0.05 -0.31 -0.16 0.48 -0.08 -0.05 0.15 48 1 -0.00 0.01 -0.01 -0.10 -0.05 0.16 -0.06 -0.02 0.08 49 1 0.03 0.02 -0.04 -0.24 -0.12 0.37 -0.06 -0.03 0.11 50 6 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.04 -0.00 -0.09 51 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.06 -0.01 0.03 52 6 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.04 -0.10 53 6 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.05 54 6 -0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.08 0.01 -0.08 55 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.04 0.06 56 1 0.06 0.02 0.07 -0.01 -0.01 -0.04 0.21 0.09 0.31 57 1 0.03 0.01 0.05 -0.03 -0.02 -0.02 0.13 0.07 0.11 58 1 0.07 0.02 0.08 -0.02 -0.00 -0.05 0.30 0.07 0.41 59 1 0.03 0.01 0.05 -0.04 -0.02 -0.01 0.15 0.06 0.13 60 1 0.06 0.02 0.07 -0.03 -0.00 -0.04 0.27 0.07 0.33 55 56 57 A A A Frequencies -- 718.3116 744.9990 758.1162 Red. masses -- 3.5610 2.1048 2.1759 Frc consts -- 1.0826 0.6883 0.7368 IR Inten -- 12.0531 61.1588 40.9804 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.00 0.10 -0.02 -0.01 0.01 0.02 0.03 0.01 2 8 -0.03 0.02 -0.01 0.02 -0.00 -0.01 -0.06 -0.01 -0.02 3 6 -0.00 -0.01 -0.05 -0.00 0.02 0.05 -0.02 -0.02 -0.00 4 6 0.01 -0.03 0.03 0.08 0.03 -0.09 -0.00 -0.04 0.03 5 6 -0.03 -0.00 -0.04 0.00 -0.04 -0.03 -0.07 -0.00 -0.07 6 8 0.01 0.00 0.01 -0.01 0.06 0.02 0.02 0.00 0.01 7 8 0.01 0.00 0.01 -0.03 -0.09 0.05 0.02 -0.00 0.01 8 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 9 6 -0.00 0.00 0.00 0.01 0.03 -0.01 -0.00 0.01 0.00 10 1 0.00 -0.00 -0.01 -0.01 0.08 0.02 -0.00 0.01 -0.02 11 1 -0.00 -0.01 -0.00 -0.02 0.08 0.01 -0.01 -0.02 -0.00 12 1 0.00 0.02 -0.01 -0.03 -0.04 0.03 0.00 0.02 -0.01 13 1 -0.00 0.00 -0.01 -0.01 0.04 0.02 -0.00 0.01 -0.03 14 1 -0.02 -0.00 0.01 -0.02 0.04 0.02 -0.04 -0.01 0.02 15 1 0.15 -0.02 0.07 0.02 0.01 -0.11 0.13 -0.07 0.04 16 6 -0.01 -0.01 -0.01 -0.03 0.09 0.10 0.01 0.04 0.03 17 6 -0.01 0.01 0.01 0.02 -0.06 -0.07 0.03 -0.03 0.00 18 6 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.03 -0.01 0.02 19 6 0.01 0.02 0.01 0.02 -0.07 -0.08 -0.02 -0.04 -0.02 20 6 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.03 -0.03 21 6 -0.00 -0.00 0.02 0.02 -0.05 -0.07 0.00 0.01 -0.04 22 1 0.01 -0.03 -0.03 -0.02 0.08 0.08 -0.02 0.03 0.01 23 1 -0.00 -0.08 -0.07 -0.09 0.34 0.39 0.01 0.14 0.10 24 1 0.02 -0.04 -0.07 -0.08 0.27 0.32 -0.06 0.08 0.12 25 1 0.01 -0.07 -0.08 -0.11 0.34 0.39 0.03 0.12 0.11 26 1 0.02 -0.03 -0.04 -0.03 0.08 0.09 -0.00 0.00 0.04 27 1 -0.00 -0.00 -0.05 -0.09 -0.11 0.05 -0.08 -0.01 -0.01 28 6 0.01 -0.04 -0.12 -0.02 0.01 -0.01 0.13 -0.07 0.04 29 6 0.06 0.07 -0.06 0.02 -0.00 -0.00 -0.06 0.04 -0.03 30 6 0.06 0.10 -0.07 0.00 0.01 -0.01 0.02 0.00 0.00 31 6 -0.02 0.04 0.13 0.02 -0.01 0.01 -0.09 0.05 -0.02 32 6 -0.06 -0.10 -0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.00 33 6 -0.04 -0.11 -0.00 0.01 -0.01 0.01 -0.08 0.02 -0.03 34 1 -0.01 -0.05 0.08 -0.03 0.01 -0.01 0.05 -0.04 0.03 35 1 0.04 -0.09 -0.15 -0.10 0.05 -0.04 0.39 -0.21 0.12 36 1 0.02 0.01 0.14 -0.08 0.03 -0.02 0.28 -0.13 0.11 37 1 0.08 -0.04 -0.18 -0.09 0.04 -0.05 0.39 -0.20 0.13 38 1 0.05 0.04 0.06 -0.02 0.02 -0.01 0.05 -0.02 0.02 39 6 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.04 0.02 -0.06 40 6 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.04 41 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 42 6 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.03 -0.02 0.05 43 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 44 6 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.05 45 1 -0.06 -0.04 0.11 -0.01 -0.01 0.02 0.02 0.02 -0.02 46 1 -0.10 -0.04 0.13 -0.05 -0.03 0.09 0.14 0.07 -0.22 47 1 -0.09 -0.04 0.15 -0.04 -0.02 0.06 0.09 0.05 -0.14 48 1 -0.09 -0.05 0.14 -0.05 -0.03 0.09 0.13 0.07 -0.21 49 1 -0.07 -0.03 0.11 -0.01 -0.01 0.02 0.01 0.02 -0.02 50 6 0.11 0.07 0.03 0.01 0.01 -0.00 0.02 0.00 0.04 51 6 0.02 -0.06 -0.09 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 52 6 0.14 -0.03 0.05 0.01 -0.01 -0.01 -0.01 0.01 0.01 53 6 -0.09 -0.06 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.03 54 6 0.04 0.09 0.10 -0.01 0.02 0.00 0.01 -0.02 0.00 55 6 -0.09 0.05 -0.07 -0.01 0.02 -0.01 -0.01 -0.02 -0.02 56 1 -0.24 -0.06 -0.22 -0.00 0.01 0.02 0.03 -0.00 0.03 57 1 0.03 0.07 -0.09 0.05 0.03 0.03 0.09 0.01 0.15 58 1 -0.32 -0.12 -0.26 0.02 -0.00 0.05 0.08 0.03 0.08 59 1 0.04 0.04 -0.15 0.06 0.02 0.03 0.09 0.02 0.14 60 1 -0.23 -0.13 -0.27 0.01 -0.00 0.02 0.02 0.01 0.02 58 59 60 A A A Frequencies -- 762.4420 771.4272 780.9898 Red. masses -- 1.8266 2.1390 4.0765 Frc consts -- 0.6256 0.7500 1.4650 IR Inten -- 35.9450 8.5709 44.4273 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.02 -0.01 0.01 0.01 -0.02 -0.12 -0.08 -0.01 2 8 -0.03 -0.03 -0.01 -0.00 0.01 -0.00 0.18 -0.01 0.05 3 6 -0.01 -0.02 0.02 -0.00 -0.02 0.01 0.06 0.06 0.04 4 6 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.15 -0.12 5 6 0.02 0.01 0.03 0.03 0.00 0.03 0.12 0.02 0.13 6 8 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 -0.05 0.01 -0.02 7 8 0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.04 -0.02 0.00 8 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 10 1 0.01 -0.04 -0.00 0.00 -0.03 0.01 -0.00 -0.03 0.07 11 1 0.01 -0.02 -0.00 0.01 0.01 -0.00 0.03 0.12 0.01 12 1 0.01 0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.12 0.07 13 1 0.00 -0.02 0.01 -0.00 -0.02 0.02 0.01 -0.04 0.08 14 1 0.02 -0.01 -0.01 0.02 0.01 -0.01 0.11 0.07 -0.05 15 1 -0.10 -0.04 -0.01 -0.10 -0.02 -0.04 -0.27 0.20 -0.15 16 6 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.03 -0.02 17 6 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.06 0.03 -0.04 18 6 0.03 -0.01 0.02 0.01 -0.01 0.01 -0.08 0.03 -0.04 19 6 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.05 0.04 0.01 20 6 -0.00 0.03 -0.03 0.00 0.02 -0.01 0.00 -0.05 0.06 21 6 -0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.04 0.05 22 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.04 0.01 23 1 0.05 0.02 -0.03 0.03 0.02 -0.01 -0.07 -0.14 -0.05 24 1 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.08 -0.06 -0.10 25 1 0.05 0.01 -0.02 0.02 0.01 0.00 -0.11 -0.12 -0.06 26 1 -0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.02 0.03 -0.04 27 1 -0.04 0.04 0.01 -0.01 -0.01 0.01 0.20 -0.03 0.08 28 6 -0.04 0.02 -0.01 0.10 -0.05 0.04 0.11 -0.06 0.04 29 6 0.02 -0.01 0.01 -0.05 0.02 -0.01 -0.04 0.03 -0.02 30 6 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 31 6 0.03 -0.02 0.01 -0.06 0.03 -0.03 -0.06 0.02 -0.03 32 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 0.01 33 6 0.02 -0.01 0.01 -0.05 0.02 -0.02 -0.04 0.04 -0.01 34 1 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 35 1 -0.13 0.07 -0.04 0.26 -0.13 0.09 0.24 -0.11 0.12 36 1 -0.10 0.05 -0.04 0.20 -0.10 0.06 0.19 -0.13 0.07 37 1 -0.13 0.06 -0.04 0.25 -0.13 0.11 0.24 -0.12 0.08 38 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 39 6 -0.02 -0.01 0.03 -0.10 -0.05 0.15 0.03 0.01 -0.05 40 6 0.01 0.00 -0.02 0.05 0.02 -0.07 -0.02 -0.01 0.02 41 6 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.01 42 6 0.01 0.01 -0.02 0.06 0.03 -0.10 -0.03 0.00 0.02 43 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.02 0.01 0.00 44 6 0.01 0.01 -0.02 0.05 0.03 -0.07 -0.01 -0.01 0.02 45 1 -0.01 -0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.00 0.00 46 1 -0.06 -0.04 0.10 -0.25 -0.14 0.41 0.08 0.02 -0.09 47 1 -0.05 -0.02 0.07 -0.19 -0.10 0.29 0.02 0.02 -0.09 48 1 -0.06 -0.04 0.09 -0.25 -0.14 0.40 0.06 0.03 -0.09 49 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.00 50 6 0.09 0.03 0.12 -0.02 -0.01 -0.02 0.07 0.03 0.06 51 6 -0.06 -0.02 -0.06 -0.00 0.01 0.01 0.00 -0.03 -0.05 52 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.04 -0.02 -0.02 53 6 -0.06 -0.01 -0.09 0.02 0.01 0.00 -0.06 -0.04 -0.02 54 6 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.05 0.00 55 6 -0.04 -0.03 -0.06 0.01 0.00 0.01 -0.04 0.03 -0.03 56 1 0.06 0.01 0.07 -0.01 0.00 -0.01 -0.02 0.01 0.01 57 1 0.31 0.09 0.43 -0.05 -0.03 -0.06 0.18 0.10 0.15 58 1 0.27 0.09 0.32 -0.03 -0.01 -0.05 0.10 0.02 0.18 59 1 0.34 0.10 0.44 -0.06 -0.03 -0.04 0.21 0.08 0.14 60 1 0.08 0.03 0.09 -0.01 0.01 0.00 0.02 -0.02 0.02 61 62 63 A A A Frequencies -- 787.7490 813.2865 828.7721 Red. masses -- 4.3939 1.1633 4.0644 Frc consts -- 1.6065 0.4534 1.6448 IR Inten -- 38.2550 0.8136 4.7128 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.03 0.08 0.00 0.00 -0.01 0.02 0.04 0.01 2 8 -0.05 0.01 -0.04 -0.00 -0.00 0.00 -0.01 -0.12 0.03 3 6 -0.06 -0.08 -0.01 0.01 0.01 -0.00 0.11 -0.01 -0.21 4 6 -0.11 -0.09 -0.07 0.01 0.00 0.02 -0.04 0.06 0.01 5 6 0.32 -0.03 0.24 -0.05 0.00 -0.04 -0.04 0.03 0.12 6 8 -0.07 0.01 -0.08 0.01 -0.00 0.01 -0.05 -0.13 0.05 7 8 -0.04 0.01 -0.06 0.03 -0.00 0.03 0.08 0.19 -0.11 8 6 -0.06 0.01 0.01 -0.05 -0.00 -0.05 0.00 0.01 -0.00 9 6 -0.02 0.02 -0.00 -0.03 -0.00 -0.03 -0.02 -0.04 0.03 10 1 0.03 -0.22 0.10 0.04 -0.40 0.25 0.02 -0.19 -0.05 11 1 0.13 0.15 -0.02 0.24 0.41 -0.01 0.04 -0.20 -0.03 12 1 0.09 0.11 0.01 0.14 -0.01 0.12 0.07 0.15 -0.08 13 1 -0.04 -0.15 0.25 0.01 -0.35 0.35 0.03 -0.09 -0.05 14 1 0.20 0.14 -0.04 0.34 0.36 -0.07 0.04 -0.10 -0.04 15 1 -0.42 -0.05 -0.12 0.08 -0.01 0.03 0.01 0.28 0.18 16 6 0.02 0.04 0.02 -0.00 -0.00 -0.00 -0.03 0.11 0.12 17 6 0.05 -0.03 0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 18 6 0.07 -0.03 0.04 -0.00 0.00 -0.00 -0.06 0.03 -0.04 19 6 -0.05 -0.05 -0.00 0.00 0.00 -0.00 0.06 -0.03 -0.08 20 6 0.00 0.07 -0.06 -0.00 -0.01 0.00 -0.01 -0.08 0.06 21 6 -0.01 0.05 -0.06 0.00 -0.00 0.00 0.01 -0.07 0.04 22 1 -0.03 0.02 -0.05 0.00 0.00 0.01 0.06 -0.16 -0.08 23 1 0.10 0.14 0.02 -0.01 -0.00 0.00 -0.18 0.08 0.25 24 1 -0.07 0.04 0.10 0.00 0.00 -0.00 -0.05 0.30 0.28 25 1 0.10 0.12 0.08 -0.01 -0.01 -0.00 -0.16 0.14 0.20 26 1 0.00 -0.02 0.04 0.00 -0.00 -0.00 0.04 -0.10 -0.15 27 1 -0.14 -0.07 -0.03 0.01 0.01 -0.00 0.15 -0.09 -0.19 28 6 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.02 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 32 6 -0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 33 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 34 1 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 35 1 0.02 -0.04 -0.06 -0.00 0.00 0.00 0.00 -0.01 -0.02 36 1 -0.00 0.01 0.04 -0.01 0.01 -0.01 -0.00 0.02 0.00 37 1 0.02 -0.01 -0.07 -0.02 0.01 0.00 -0.00 0.00 -0.01 38 1 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 39 6 0.04 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.01 40 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 41 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.02 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 45 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 46 1 0.08 0.05 -0.14 -0.01 -0.00 0.01 -0.02 -0.00 0.02 47 1 0.08 0.04 -0.10 -0.00 -0.00 0.01 -0.01 0.00 0.02 48 1 0.08 0.04 -0.12 -0.00 -0.00 0.01 -0.00 -0.01 0.01 49 1 -0.01 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.01 50 6 -0.04 -0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 52 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 53 6 0.02 0.00 0.03 0.00 0.00 -0.00 0.01 0.01 -0.00 54 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 55 6 0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 56 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 57 1 -0.09 -0.02 -0.13 0.00 -0.00 0.01 -0.02 -0.02 0.01 58 1 -0.07 -0.03 -0.08 0.00 0.00 0.00 -0.01 0.01 -0.02 59 1 -0.07 -0.01 -0.11 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 60 1 0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 64 65 66 A A A Frequencies -- 842.7417 852.6344 856.8906 Red. masses -- 5.3028 1.2582 1.2570 Frc consts -- 2.2189 0.5389 0.5438 IR Inten -- 100.7077 0.4323 0.2772 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 -0.13 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.09 0.34 0.09 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.03 -0.05 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.19 0.10 -0.00 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.03 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.08 0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.08 0.02 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.03 0.08 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.17 -0.08 0.00 -0.01 -0.00 -0.00 0.01 -0.00 11 1 0.08 -0.15 -0.05 0.00 -0.01 -0.00 -0.00 -0.01 0.00 12 1 0.13 0.43 -0.16 0.00 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.04 -0.10 0.04 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 14 1 -0.02 -0.08 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 15 1 0.33 -0.13 0.25 0.03 -0.00 0.02 0.02 -0.01 0.01 16 6 -0.02 0.04 0.06 -0.00 0.01 0.01 0.00 -0.00 -0.00 17 6 0.00 0.01 -0.00 0.02 -0.05 -0.06 -0.00 0.01 0.01 18 6 0.01 0.00 0.01 0.01 -0.05 -0.05 -0.00 0.01 0.01 19 6 -0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.02 0.05 0.06 0.00 -0.01 -0.01 21 6 -0.00 0.00 -0.02 -0.01 0.04 0.05 0.00 -0.01 -0.01 22 1 0.00 -0.02 -0.04 0.09 -0.29 -0.34 -0.02 0.06 0.07 23 1 -0.01 0.10 0.10 0.09 -0.31 -0.37 -0.02 0.07 0.09 24 1 -0.04 0.10 0.13 0.01 -0.03 -0.03 -0.01 0.01 0.02 25 1 0.00 0.04 0.04 -0.09 0.30 0.35 0.02 -0.06 -0.07 26 1 0.02 -0.09 -0.11 -0.10 0.32 0.37 0.02 -0.07 -0.09 27 1 0.08 -0.24 -0.06 0.00 -0.01 -0.00 0.00 -0.01 -0.00 28 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.06 -0.03 0.02 30 6 -0.03 -0.02 0.02 0.01 -0.01 0.01 0.06 -0.03 0.02 31 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 32 6 0.03 0.04 0.02 -0.01 0.01 -0.00 -0.06 0.03 -0.02 33 6 0.02 0.03 0.01 -0.01 0.01 -0.01 -0.06 0.03 -0.02 34 1 -0.05 0.05 -0.03 0.08 -0.04 0.03 0.40 -0.20 0.14 35 1 -0.08 0.08 0.06 0.09 -0.04 0.03 0.41 -0.21 0.15 36 1 -0.02 -0.02 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 37 1 0.03 -0.02 0.08 -0.08 0.04 -0.03 -0.40 0.21 -0.15 38 1 0.06 -0.05 0.04 -0.09 0.04 -0.03 -0.40 0.20 -0.14 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 6 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 6 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 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 -0.01 -0.01 0.02 0.01 0.00 -0.01 46 1 0.02 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 47 1 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.02 0.02 -0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 49 1 -0.00 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.00 0.01 50 6 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 51 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 52 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 53 6 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 55 6 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 56 1 -0.02 0.01 -0.01 0.01 0.00 0.02 0.06 0.02 0.08 57 1 0.07 0.05 0.02 0.01 0.00 0.02 0.06 0.02 0.08 58 1 0.04 -0.01 0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 59 1 0.05 0.02 0.01 -0.01 -0.00 -0.01 -0.07 -0.02 -0.08 60 1 -0.01 -0.02 -0.04 -0.01 -0.00 -0.02 -0.06 -0.02 -0.07 67 68 69 A A A Frequencies -- 863.5968 869.1909 893.9138 Red. masses -- 1.2516 1.2472 2.3718 Frc consts -- 0.5500 0.5552 1.1167 IR Inten -- 0.0479 1.6048 18.5900 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 0.01 0.02 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.03 3 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.06 0.10 4 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.08 0.05 -0.06 5 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.10 -0.03 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.05 7 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.11 -0.04 -0.11 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.01 0.09 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.12 0.05 10 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.05 -0.18 -0.11 11 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.11 -0.17 -0.07 12 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.17 0.58 -0.21 13 1 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.19 0.02 14 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.17 0.03 15 1 0.00 0.00 0.00 0.03 0.01 0.02 -0.28 0.05 -0.16 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.02 22 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.05 0.14 0.18 23 1 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.01 -0.03 -0.02 24 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.06 -0.17 -0.20 25 1 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.01 -0.06 -0.06 26 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.05 0.14 0.15 27 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.10 0.08 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 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 32 6 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.01 0.01 -0.00 -0.06 0.04 -0.02 -0.01 -0.00 -0.00 35 1 -0.02 0.01 -0.01 -0.10 0.05 -0.04 0.02 -0.02 -0.00 36 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 37 1 0.02 -0.01 0.01 0.08 -0.04 0.03 -0.00 0.00 -0.02 38 1 0.02 -0.01 0.01 0.09 -0.05 0.03 -0.03 0.02 -0.01 39 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 6 0.03 0.02 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 41 6 0.04 0.02 -0.07 -0.01 -0.00 0.01 0.00 -0.00 0.00 42 6 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 -0.04 -0.02 0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 44 6 -0.04 -0.02 0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 45 1 0.25 0.13 -0.39 -0.04 -0.02 0.07 -0.00 -0.00 0.01 46 1 0.26 0.14 -0.41 -0.05 -0.02 0.07 0.00 -0.00 0.00 47 1 -0.03 -0.02 0.05 0.00 0.00 -0.01 0.01 0.01 -0.01 48 1 -0.28 -0.14 0.44 0.05 0.02 -0.07 0.01 -0.00 -0.01 49 1 -0.21 -0.11 0.33 0.04 0.02 -0.06 -0.00 -0.01 0.00 50 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 51 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 52 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.00 53 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.01 -0.00 -0.01 -0.05 -0.02 -0.07 -0.01 -0.00 -0.01 55 6 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 0.00 0.00 0.00 56 1 0.04 0.01 0.05 0.23 0.09 0.31 0.00 -0.00 0.01 57 1 0.06 0.02 0.07 0.33 0.11 0.43 0.03 0.01 0.04 58 1 0.01 0.00 0.01 0.03 0.01 0.04 0.01 0.00 0.01 59 1 -0.05 -0.01 -0.06 -0.31 -0.09 -0.37 -0.02 -0.01 -0.03 60 1 -0.05 -0.02 -0.06 -0.28 -0.10 -0.34 -0.02 -0.01 -0.03 70 71 72 A A A Frequencies -- 926.5619 931.8582 933.3194 Red. masses -- 1.5162 2.8186 1.5004 Frc consts -- 0.7669 1.4420 0.7701 IR Inten -- 0.4564 36.8072 4.8582 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 2 8 -0.02 -0.00 -0.02 0.08 -0.12 0.07 -0.02 0.03 -0.01 3 6 0.02 0.02 0.05 -0.09 0.16 -0.09 0.01 -0.04 0.00 4 6 0.00 0.01 0.02 -0.16 -0.04 0.03 0.04 -0.00 -0.00 5 6 -0.00 -0.01 -0.03 0.08 -0.01 -0.02 -0.02 0.01 0.01 6 8 0.01 0.02 -0.01 0.03 0.05 -0.05 -0.01 -0.02 0.01 7 8 0.01 -0.04 -0.01 -0.01 -0.11 -0.00 -0.00 0.04 0.01 8 6 -0.02 -0.01 0.02 -0.03 -0.03 0.04 0.01 0.01 -0.02 9 6 -0.00 0.04 0.00 0.00 0.07 -0.00 0.00 -0.03 -0.00 10 1 0.01 0.00 -0.02 0.01 0.05 -0.02 -0.01 -0.01 0.02 11 1 0.02 0.00 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.01 12 1 0.03 0.11 -0.03 0.03 0.15 -0.04 -0.02 -0.09 0.03 13 1 -0.01 -0.04 0.01 -0.03 -0.05 0.03 0.01 0.03 -0.01 14 1 -0.01 -0.04 0.01 -0.02 -0.05 0.03 0.01 0.03 -0.01 15 1 -0.22 -0.03 -0.08 0.57 0.07 0.33 -0.09 -0.02 -0.06 16 6 0.02 -0.04 -0.06 -0.00 0.03 0.00 -0.01 0.00 0.01 17 6 -0.02 0.06 0.07 0.01 -0.02 -0.00 0.00 -0.01 -0.02 18 6 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.02 -0.06 -0.07 -0.00 0.01 -0.00 -0.00 0.01 0.02 20 6 -0.00 -0.00 0.01 -0.01 -0.03 0.02 0.00 0.01 -0.01 21 6 -0.02 0.06 0.07 0.02 -0.02 0.01 0.00 -0.01 -0.02 22 1 0.10 -0.33 -0.38 0.01 0.01 0.05 -0.02 0.07 0.07 23 1 0.01 -0.05 -0.04 -0.06 -0.02 0.03 0.01 0.03 0.02 24 1 -0.10 0.34 0.40 -0.02 0.01 -0.08 0.03 -0.08 -0.07 25 1 -0.03 0.04 0.05 0.02 0.00 -0.03 0.00 -0.01 -0.01 26 1 0.09 -0.31 -0.37 -0.01 0.02 0.05 -0.02 0.06 0.07 27 1 0.05 0.16 0.04 0.03 0.23 -0.07 -0.02 -0.09 0.00 28 6 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.02 29 6 0.02 -0.01 0.01 0.04 -0.03 0.02 0.08 -0.04 0.03 30 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.02 0.01 -0.00 -0.04 0.03 -0.01 -0.08 0.04 -0.03 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 33 6 0.02 -0.01 0.00 0.04 -0.02 0.01 0.08 -0.04 0.03 34 1 -0.10 0.06 -0.04 -0.24 0.13 -0.08 -0.45 0.23 -0.16 35 1 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.04 -0.02 0.02 36 1 0.11 -0.06 0.04 0.26 -0.11 0.09 0.47 -0.24 0.17 37 1 0.02 -0.01 0.00 0.02 -0.01 0.02 0.02 -0.01 0.01 38 1 -0.10 0.05 -0.04 -0.22 0.11 -0.09 -0.43 0.22 -0.14 39 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 40 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 41 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 45 1 -0.00 0.00 0.00 0.06 0.02 -0.11 -0.05 -0.02 0.07 46 1 0.01 0.00 -0.01 -0.02 0.00 0.02 0.01 0.01 -0.01 47 1 0.00 -0.00 -0.00 -0.08 -0.03 0.13 0.05 0.02 -0.08 48 1 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 0.07 0.02 -0.11 -0.05 -0.02 0.07 50 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 51 6 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 52 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 54 6 -0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.01 55 6 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 56 1 -0.03 -0.02 -0.03 0.02 0.01 0.00 -0.04 -0.02 -0.06 57 1 0.02 0.01 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.03 58 1 0.03 0.01 0.04 -0.02 0.02 -0.00 0.05 0.01 0.06 59 1 -0.01 -0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.02 60 1 -0.03 -0.01 -0.04 0.00 -0.00 0.01 -0.05 -0.01 -0.06 73 74 75 A A A Frequencies -- 943.6656 954.8325 970.5093 Red. masses -- 1.4239 1.3719 5.0462 Frc consts -- 0.7471 0.7369 2.8003 IR Inten -- 1.9169 2.3879 91.2334 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 8 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.17 0.07 -0.09 3 6 0.01 -0.02 0.01 0.02 0.01 -0.01 0.35 -0.03 0.07 4 6 0.03 0.01 -0.01 -0.01 -0.01 0.02 -0.18 -0.09 0.11 5 6 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.07 0.01 -0.04 6 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.07 0.05 -0.09 7 8 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.03 -0.07 0.03 8 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.02 9 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.04 -0.02 10 1 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.10 0.01 11 1 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.09 0.00 12 1 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.02 13 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.03 0.01 0.04 14 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.00 0.03 15 1 -0.08 -0.01 -0.05 -0.03 -0.01 0.01 -0.27 -0.09 0.09 16 6 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.11 0.13 0.06 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.09 18 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.15 0.04 -0.05 19 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.03 20 6 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.12 0.06 21 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.04 0.01 22 1 -0.00 0.01 -0.00 -0.01 0.01 0.03 -0.03 -0.04 0.12 23 1 0.01 0.02 0.01 -0.02 -0.00 0.02 -0.12 0.01 0.22 24 1 0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.07 -0.16 -0.10 25 1 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.21 -0.09 -0.05 26 1 -0.00 0.01 0.00 -0.01 0.02 0.03 -0.10 0.21 0.15 27 1 -0.01 -0.05 0.01 0.02 0.03 -0.01 0.35 0.29 0.03 28 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 29 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 33 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 34 1 -0.04 0.02 -0.01 0.04 -0.03 0.00 0.01 0.01 0.00 35 1 0.00 -0.00 0.00 0.05 -0.02 0.01 -0.03 0.02 0.00 36 1 0.04 -0.02 0.02 -0.07 0.04 -0.02 0.01 -0.02 0.01 37 1 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 38 1 -0.04 0.02 -0.01 0.07 -0.04 0.02 -0.03 0.01 0.01 39 6 0.03 0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 40 6 -0.04 -0.02 0.07 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 41 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 42 6 0.05 0.03 -0.09 0.00 0.00 -0.00 0.02 -0.02 -0.00 43 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 44 6 -0.05 -0.03 0.08 -0.00 -0.00 0.00 0.01 0.03 0.02 45 1 0.27 0.15 -0.43 0.01 0.01 -0.02 0.03 0.04 -0.01 46 1 -0.05 -0.02 0.07 -0.01 -0.00 0.01 0.02 -0.01 0.01 47 1 -0.32 -0.17 0.49 -0.01 -0.01 0.02 -0.00 -0.03 0.03 48 1 0.05 0.03 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.02 49 1 0.27 0.14 -0.42 0.01 0.01 -0.02 -0.01 0.00 -0.02 50 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.01 0.00 0.02 51 6 -0.00 -0.00 -0.00 0.07 0.02 0.07 -0.02 -0.02 -0.02 52 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 53 6 -0.00 -0.00 0.00 -0.07 -0.02 -0.08 0.03 0.01 0.01 54 6 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.01 -0.00 -0.02 55 6 0.00 -0.00 -0.00 0.04 0.01 0.06 -0.01 0.00 0.00 56 1 0.00 -0.00 0.00 -0.26 -0.10 -0.35 0.01 0.00 0.05 57 1 0.01 0.01 0.01 -0.09 -0.03 -0.12 0.08 0.03 0.09 58 1 -0.01 -0.00 -0.01 0.38 0.12 0.46 -0.08 -0.03 -0.13 59 1 -0.01 -0.00 -0.02 0.05 0.01 0.07 -0.03 -0.01 -0.03 60 1 0.01 0.00 0.01 -0.35 -0.13 -0.44 0.12 0.03 0.12 76 77 78 A A A Frequencies -- 977.8423 987.2010 994.9207 Red. masses -- 1.3824 1.3906 1.3641 Frc consts -- 0.7788 0.7985 0.7956 IR Inten -- 1.0038 0.1302 0.8478 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 4 6 -0.01 -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 8 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.04 0.00 0.01 16 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.05 0.07 0.00 -0.01 -0.00 0.00 -0.01 -0.01 18 6 0.01 -0.06 -0.08 -0.00 0.01 0.01 -0.01 0.02 0.03 19 6 0.00 0.01 0.02 0.00 -0.00 -0.01 0.01 -0.03 -0.03 20 6 -0.01 0.04 0.06 -0.00 -0.00 0.00 -0.01 0.03 0.03 21 6 0.01 -0.06 -0.07 -0.00 0.00 0.00 0.00 -0.01 -0.02 22 1 -0.10 0.31 0.37 0.00 -0.01 -0.02 -0.04 0.10 0.12 23 1 0.07 -0.26 -0.29 -0.00 -0.00 -0.00 0.05 -0.17 -0.20 24 1 0.03 -0.08 -0.09 -0.01 0.02 0.02 -0.05 0.17 0.21 25 1 -0.12 0.36 0.42 0.01 -0.03 -0.04 0.04 -0.15 -0.17 26 1 0.10 -0.31 -0.36 -0.01 0.02 0.03 -0.02 0.07 0.08 27 1 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.01 -0.00 -0.08 0.05 -0.03 0.00 0.00 0.00 30 6 0.01 -0.00 0.00 0.07 -0.04 0.03 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 32 6 -0.00 0.00 -0.00 -0.08 0.04 -0.03 0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 0.07 -0.04 0.03 -0.00 -0.00 0.00 34 1 -0.03 0.01 -0.01 -0.42 0.21 -0.15 0.00 -0.00 0.01 35 1 0.02 -0.01 0.01 0.44 -0.22 0.15 -0.01 0.00 -0.00 36 1 0.01 -0.01 0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 37 1 -0.03 0.02 -0.01 -0.38 0.19 -0.14 -0.01 0.01 -0.00 38 1 0.02 -0.00 0.01 0.41 -0.20 0.14 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 0.04 0.02 -0.06 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.04 42 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.02 -0.07 44 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.07 45 1 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.24 0.13 -0.37 46 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.25 -0.14 0.40 47 1 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.08 0.04 -0.13 48 1 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.13 0.07 -0.21 49 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.22 -0.11 0.34 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 54 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 55 6 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 -0.04 -0.02 -0.06 0.02 0.01 0.02 57 1 0.01 0.00 0.01 0.06 0.02 0.08 -0.01 -0.00 -0.01 58 1 -0.00 -0.00 -0.01 -0.03 -0.01 -0.03 -0.01 -0.00 -0.01 59 1 -0.00 -0.00 -0.00 -0.04 -0.01 -0.05 0.02 0.01 0.02 60 1 0.01 0.00 0.01 0.05 0.02 0.07 -0.01 -0.01 -0.02 79 80 81 A A A Frequencies -- 995.7398 1001.6697 1006.1125 Red. masses -- 1.3227 1.4155 1.3181 Frc consts -- 0.7727 0.8368 0.7861 IR Inten -- 3.2562 11.0877 0.0584 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 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.02 0.01 -0.01 0.02 -0.02 0.03 -0.00 0.00 -0.00 4 6 0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 6 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.01 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 13 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 15 1 -0.08 -0.00 -0.02 0.14 0.02 0.03 -0.02 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.01 0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 18 6 0.02 -0.04 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.00 19 6 -0.02 0.05 0.06 -0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.02 -0.05 -0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.01 0.03 0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 22 1 0.06 -0.20 -0.24 0.01 -0.04 -0.04 0.00 -0.01 -0.01 23 1 -0.10 0.32 0.37 0.00 0.04 0.04 -0.00 0.01 0.01 24 1 0.09 -0.29 -0.35 0.01 -0.04 -0.02 0.00 -0.00 -0.01 25 1 -0.06 0.24 0.28 -0.02 0.02 0.03 0.00 0.00 0.00 26 1 0.03 -0.11 -0.13 0.02 -0.02 -0.03 -0.00 0.00 0.00 27 1 -0.01 0.02 -0.01 0.00 -0.04 0.03 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 -0.02 0.01 -0.00 -0.03 0.03 -0.01 30 6 0.00 0.00 0.00 0.03 -0.01 0.01 0.07 -0.04 0.03 31 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.08 0.04 -0.03 32 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.07 -0.03 0.02 33 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 34 1 -0.01 0.01 -0.01 -0.04 0.03 0.00 0.20 -0.12 0.07 35 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.38 0.20 -0.14 36 1 -0.02 0.01 -0.01 0.12 -0.06 0.03 0.47 -0.23 0.16 37 1 0.00 0.00 0.00 -0.15 0.08 -0.05 -0.43 0.21 -0.16 38 1 0.02 -0.01 0.00 0.10 -0.05 0.04 0.24 -0.11 0.08 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.03 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 41 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 42 6 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 43 6 0.03 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.00 -0.00 44 6 -0.03 -0.02 0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 45 1 0.13 0.06 -0.21 -0.01 -0.00 0.02 0.01 0.00 -0.01 46 1 -0.15 -0.08 0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 47 1 0.05 0.03 -0.09 -0.02 -0.01 0.03 0.02 0.01 -0.03 48 1 0.06 0.03 -0.10 0.01 0.01 -0.02 -0.02 -0.01 0.04 49 1 -0.11 -0.06 0.19 -0.01 -0.00 0.00 0.02 0.01 -0.03 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 0.05 0.04 0.06 -0.01 -0.01 -0.01 52 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.02 0.01 0.02 53 6 0.00 0.00 -0.00 0.02 -0.01 0.06 -0.01 0.00 -0.02 54 6 -0.00 0.00 -0.00 0.02 0.01 0.03 0.01 0.00 0.01 55 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 -0.00 0.00 0.01 56 1 -0.02 -0.01 -0.02 0.26 0.10 0.30 -0.02 -0.01 -0.01 57 1 0.02 0.01 0.02 -0.10 -0.03 -0.13 -0.03 -0.01 -0.04 58 1 -0.00 -0.00 -0.01 -0.20 -0.07 -0.20 0.09 0.03 0.10 59 1 -0.01 -0.01 -0.01 0.36 0.11 0.43 -0.10 -0.03 -0.12 60 1 0.01 0.00 0.02 -0.30 -0.09 -0.39 0.07 0.02 0.09 82 83 84 A A A Frequencies -- 1008.6774 1012.1887 1017.9664 Red. masses -- 1.3139 1.6219 5.5414 Frc consts -- 0.7876 0.9791 3.3832 IR Inten -- 0.3700 53.0678 1.7145 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.00 0.01 -0.00 3 6 0.00 -0.00 0.00 0.04 -0.04 0.08 0.01 -0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.02 0.04 -0.06 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.02 -0.00 0.03 -0.00 0.01 0.00 6 8 -0.00 -0.00 0.00 -0.03 -0.01 0.02 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 10 1 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 11 1 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.02 0.06 -0.02 0.01 0.02 -0.01 13 1 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.01 14 1 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.01 15 1 0.00 -0.00 -0.00 0.51 0.05 0.10 0.03 0.01 0.01 16 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.05 0.04 18 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.06 0.03 -0.01 20 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 21 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.06 0.01 -0.04 22 1 0.00 0.01 0.02 0.01 -0.05 -0.05 -0.07 0.05 0.01 23 1 0.00 -0.01 -0.01 0.02 0.04 0.02 0.01 -0.02 -0.02 24 1 -0.01 0.00 0.01 0.02 -0.05 0.02 0.06 0.04 0.00 25 1 -0.00 -0.00 -0.00 -0.03 0.01 0.03 -0.01 -0.01 -0.00 26 1 0.00 0.00 -0.00 0.04 -0.02 -0.06 0.01 -0.05 0.05 27 1 0.00 -0.00 0.00 0.00 -0.12 0.07 0.00 -0.02 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.12 -0.28 -0.10 30 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 31 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.07 0.11 0.30 32 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 33 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.16 0.18 -0.21 34 1 -0.02 0.01 -0.00 -0.07 0.06 -0.01 0.20 0.17 -0.20 35 1 0.02 -0.01 0.01 0.07 -0.04 0.03 -0.03 0.04 -0.04 36 1 -0.03 0.01 -0.01 -0.04 0.03 -0.02 -0.00 0.08 0.34 37 1 0.03 -0.01 0.01 0.03 -0.01 0.02 -0.08 0.00 -0.04 38 1 -0.02 0.01 -0.00 -0.02 -0.00 0.00 -0.05 -0.33 -0.08 39 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 40 6 -0.03 -0.01 0.07 -0.03 -0.01 -0.03 0.03 0.02 0.02 41 6 0.05 0.03 -0.08 0.00 -0.01 -0.00 -0.00 0.00 0.00 42 6 -0.05 -0.02 0.07 0.03 -0.03 0.01 -0.03 0.03 -0.01 43 6 0.03 0.02 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 44 6 -0.01 -0.02 0.01 0.00 0.05 0.02 -0.00 -0.04 -0.01 45 1 0.09 0.04 -0.15 0.01 0.05 0.01 0.01 -0.03 -0.03 46 1 -0.19 -0.10 0.30 0.00 -0.00 0.01 -0.01 -0.01 0.01 47 1 0.25 0.14 -0.40 0.04 -0.03 0.00 -0.03 0.03 -0.01 48 1 -0.30 -0.16 0.47 -0.00 -0.01 -0.00 0.01 0.01 -0.01 49 1 0.25 0.13 -0.37 -0.04 -0.02 -0.02 0.01 0.00 0.06 50 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 51 6 0.00 0.00 0.01 -0.03 0.04 -0.02 -0.04 0.16 -0.02 52 6 -0.00 -0.00 -0.01 0.03 0.01 0.04 0.00 -0.01 -0.00 53 6 -0.00 -0.00 0.00 -0.08 -0.04 -0.02 -0.08 -0.09 0.11 54 6 0.00 0.00 0.00 0.04 0.00 0.06 -0.03 0.00 -0.03 55 6 0.00 -0.00 -0.01 0.01 -0.03 -0.07 0.14 -0.06 -0.05 56 1 0.02 0.00 0.02 0.24 0.08 0.22 0.00 -0.14 -0.23 57 1 -0.01 -0.00 -0.01 -0.26 -0.10 -0.32 0.14 0.05 0.17 58 1 -0.01 -0.00 -0.01 0.20 0.06 0.34 -0.16 -0.12 0.01 59 1 0.03 0.01 0.03 -0.21 -0.05 -0.25 0.02 -0.00 0.02 60 1 -0.03 -0.01 -0.03 0.09 0.09 0.13 -0.05 0.16 0.01 85 86 87 A A A Frequencies -- 1018.5351 1019.9835 1020.5135 Red. masses -- 3.5164 4.8032 5.5443 Frc consts -- 2.1493 2.9442 3.4020 IR Inten -- 19.9146 6.1684 0.8560 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 2 8 0.02 -0.01 0.02 0.04 -0.01 0.03 -0.01 0.01 -0.01 3 6 -0.02 0.01 -0.06 -0.03 0.02 -0.05 0.04 -0.01 0.00 4 6 0.01 -0.03 0.07 0.01 -0.01 0.04 -0.01 0.01 0.01 5 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.00 6 8 0.03 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 7 8 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 8 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 10 1 -0.00 0.03 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 11 1 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 12 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.01 13 1 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.03 -0.00 14 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.00 15 1 -0.56 -0.02 -0.10 -0.27 -0.01 -0.05 -0.00 0.03 0.02 16 6 -0.00 0.03 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 17 6 0.00 -0.02 -0.00 -0.00 -0.08 0.06 -0.00 -0.27 0.22 18 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.04 0.01 -0.01 19 6 0.01 0.01 -0.01 0.08 0.05 -0.02 0.31 0.17 -0.06 20 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.02 0.02 21 6 0.00 -0.01 -0.01 -0.07 0.02 -0.04 -0.30 0.10 -0.16 22 1 -0.01 0.04 0.05 -0.07 0.03 -0.04 -0.29 0.10 -0.20 23 1 -0.02 -0.03 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.02 24 1 -0.01 0.03 -0.02 0.07 0.06 -0.04 0.32 0.16 -0.06 25 1 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.03 -0.03 -0.01 26 1 -0.04 0.03 0.05 -0.02 -0.05 0.09 0.02 -0.25 0.26 27 1 0.02 0.11 -0.07 0.01 0.05 -0.04 0.03 -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 0.04 0.09 0.03 0.03 0.06 0.02 0.01 0.02 0.01 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 31 6 0.02 -0.04 -0.10 0.01 -0.02 -0.06 0.01 -0.01 -0.02 32 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 33 6 -0.05 -0.06 0.07 -0.05 -0.03 0.04 -0.00 -0.01 0.02 34 1 -0.06 -0.06 0.06 0.06 -0.11 0.06 -0.07 0.03 0.01 35 1 0.01 -0.01 0.01 -0.06 0.03 -0.02 0.04 -0.02 0.02 36 1 -0.00 -0.03 -0.11 0.03 -0.04 -0.05 -0.02 0.01 -0.04 37 1 0.02 -0.00 0.01 -0.00 0.00 -0.01 0.02 -0.01 0.02 38 1 0.01 0.11 0.02 0.01 0.07 0.01 -0.01 0.03 -0.00 39 6 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.00 -0.00 40 6 0.10 0.04 0.07 -0.21 -0.10 -0.16 0.04 0.02 0.04 41 6 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 42 6 -0.10 0.08 -0.04 0.20 -0.17 0.08 -0.04 0.03 -0.01 43 6 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 44 6 0.00 -0.13 -0.05 -0.00 0.26 0.09 0.00 -0.05 -0.02 45 1 -0.03 -0.14 -0.03 0.05 0.27 0.09 -0.01 -0.05 -0.01 46 1 0.01 -0.01 -0.03 -0.03 0.00 0.04 0.01 -0.00 -0.00 47 1 -0.12 0.08 -0.02 0.24 -0.15 0.05 -0.04 0.03 -0.02 48 1 0.01 0.02 -0.02 -0.02 -0.03 0.05 -0.02 -0.00 0.02 49 1 0.09 0.04 0.11 -0.18 -0.11 -0.21 0.06 0.03 0.00 50 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 51 6 -0.05 0.20 -0.02 -0.03 0.14 -0.01 0.02 -0.09 0.01 52 6 0.03 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 53 6 -0.12 -0.12 0.09 -0.06 -0.07 0.10 0.04 0.04 -0.07 54 6 0.02 0.03 0.03 -0.03 0.00 -0.04 0.02 0.01 0.03 55 6 0.13 -0.09 -0.13 0.13 -0.06 -0.03 -0.09 0.03 0.01 56 1 0.32 -0.07 0.15 -0.05 -0.17 -0.26 0.08 0.11 0.23 57 1 -0.15 -0.03 -0.18 0.16 0.06 0.20 -0.14 -0.04 -0.17 58 1 -0.01 -0.09 0.24 -0.17 -0.11 -0.04 0.12 0.08 0.04 59 1 -0.08 -0.04 -0.10 0.05 0.00 0.07 -0.03 -0.01 -0.05 60 1 -0.04 0.21 0.05 -0.07 0.13 -0.03 0.04 -0.09 0.01 88 89 90 A A A Frequencies -- 1025.4055 1036.6003 1047.7777 Red. masses -- 1.7433 3.1917 3.1720 Frc consts -- 1.0800 2.0207 2.0517 IR Inten -- 46.8575 16.3545 2.3537 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 2 8 -0.03 0.01 -0.03 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 3 6 0.04 -0.03 0.07 0.00 0.11 0.06 0.01 0.00 0.02 4 6 -0.03 0.04 -0.06 -0.00 -0.08 -0.06 -0.01 0.00 -0.02 5 6 0.02 0.00 0.03 0.03 -0.11 -0.02 0.00 -0.00 0.01 6 8 -0.03 -0.01 0.02 -0.02 0.00 0.02 -0.01 -0.00 0.01 7 8 -0.01 0.01 -0.00 0.07 -0.01 -0.09 0.00 -0.00 -0.01 8 6 0.01 -0.02 -0.01 -0.06 0.27 0.07 -0.00 0.02 0.00 9 6 -0.00 0.01 0.01 -0.01 -0.20 0.01 -0.00 -0.01 0.00 10 1 0.01 -0.01 -0.02 -0.04 -0.13 0.13 -0.00 -0.01 0.00 11 1 0.01 -0.01 -0.01 -0.11 -0.13 0.07 -0.00 -0.01 0.00 12 1 0.02 0.06 -0.02 -0.11 -0.41 0.14 -0.00 -0.01 0.00 13 1 0.01 -0.04 -0.01 -0.10 0.44 0.06 -0.00 0.02 -0.00 14 1 0.01 -0.04 -0.02 -0.05 0.45 0.10 -0.00 0.02 0.00 15 1 0.58 0.03 0.11 0.16 -0.12 -0.04 0.15 -0.00 0.02 16 6 0.01 -0.02 -0.01 0.04 0.01 -0.03 0.01 -0.00 -0.01 17 6 -0.00 -0.00 0.02 0.01 -0.02 0.03 0.01 -0.00 0.01 18 6 -0.01 -0.00 -0.01 -0.04 0.02 -0.03 -0.02 0.01 -0.02 19 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 20 6 0.01 0.00 -0.01 0.00 -0.05 0.04 0.01 -0.02 0.02 21 6 -0.03 0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.01 22 1 -0.02 -0.03 -0.06 0.03 0.01 -0.08 0.02 0.03 -0.04 23 1 0.03 0.02 0.01 0.03 -0.04 0.06 0.06 -0.01 0.03 24 1 0.04 -0.02 0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.01 25 1 -0.02 -0.00 0.01 -0.02 0.07 -0.05 0.00 0.05 -0.04 26 1 0.04 -0.03 -0.02 0.05 -0.05 -0.01 0.06 -0.00 0.01 27 1 -0.00 -0.12 0.07 0.00 0.20 0.05 -0.01 -0.00 0.01 28 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 29 6 0.03 0.06 0.02 -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 -0.05 -0.06 0.04 31 6 0.01 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.01 0.03 32 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.04 0.08 0.00 33 6 -0.04 -0.03 0.04 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 34 1 0.04 -0.09 0.06 0.02 -0.01 0.01 -0.02 -0.09 -0.06 35 1 -0.05 0.02 -0.01 -0.02 -0.00 -0.01 0.09 0.10 -0.11 36 1 0.03 -0.04 -0.06 0.01 -0.00 -0.00 -0.00 0.03 0.03 37 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.05 -0.15 -0.03 38 1 0.01 0.07 0.02 0.01 -0.00 0.01 0.05 0.04 -0.11 39 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.06 -0.05 0.02 40 6 0.04 0.02 0.03 0.00 0.00 0.00 -0.00 -0.05 -0.02 41 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.14 0.06 42 6 -0.04 0.03 -0.02 -0.00 0.00 -0.00 -0.04 0.04 -0.01 43 6 0.01 0.00 0.01 0.01 0.01 0.01 -0.09 -0.09 -0.09 44 6 0.00 -0.05 -0.02 -0.00 -0.01 -0.00 0.04 0.02 0.03 45 1 -0.01 -0.05 -0.02 -0.00 -0.01 -0.01 0.17 -0.01 0.11 46 1 0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.27 -0.09 47 1 -0.05 0.03 -0.02 0.00 0.00 0.00 -0.05 0.05 -0.01 48 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.20 0.11 0.16 49 1 0.04 0.02 0.04 -0.01 0.01 0.01 0.06 -0.19 -0.02 50 6 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.06 -0.06 0.06 51 6 -0.01 0.05 -0.01 -0.00 0.02 -0.01 -0.05 0.03 0.03 52 6 -0.02 0.00 0.00 -0.01 0.01 0.01 0.14 -0.12 -0.08 53 6 -0.01 -0.02 0.06 -0.02 -0.02 0.02 0.05 0.05 -0.05 54 6 -0.04 -0.03 -0.06 0.01 -0.02 -0.00 -0.08 0.18 0.02 55 6 0.08 -0.00 0.04 0.02 -0.01 -0.01 0.02 -0.06 0.01 56 1 -0.27 -0.13 -0.46 0.03 0.01 0.00 -0.04 -0.24 0.06 57 1 0.27 0.06 0.30 0.01 -0.02 -0.02 -0.28 0.16 0.21 58 1 -0.15 -0.07 -0.10 -0.02 -0.02 0.02 0.05 0.06 -0.06 59 1 0.03 0.03 0.06 -0.01 0.02 -0.00 0.08 -0.36 0.01 60 1 -0.00 0.05 -0.01 0.01 0.02 -0.01 -0.20 0.00 0.19 91 92 93 A A A Frequencies -- 1048.3060 1049.0389 1051.7704 Red. masses -- 3.1969 2.8754 2.1559 Frc consts -- 2.0700 1.8644 1.4051 IR Inten -- 0.9538 1.7373 1.8833 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 0.01 0.00 0.00 0.02 0.00 -0.00 0.00 2 8 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 6 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 12 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.06 -0.02 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.01 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.02 15 1 -0.05 -0.00 -0.01 -0.04 0.00 -0.01 -0.03 -0.03 -0.04 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 17 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.07 -0.03 0.05 18 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.10 0.10 -0.11 19 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.11 -0.06 0.02 20 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.06 -0.12 0.12 21 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 -0.06 22 1 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.19 0.33 -0.23 23 1 0.03 -0.01 0.01 -0.04 0.01 -0.02 0.43 -0.09 0.18 24 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.12 -0.06 0.03 25 1 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.10 0.37 -0.31 26 1 0.02 0.00 0.01 -0.04 0.00 -0.01 0.40 0.02 0.11 27 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.05 -0.01 28 6 0.00 -0.01 -0.01 0.02 -0.03 -0.09 0.00 -0.00 -0.00 29 6 0.01 0.01 -0.01 0.05 0.06 -0.05 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.01 -0.13 -0.17 0.09 -0.00 -0.01 0.00 31 6 -0.00 0.00 0.02 -0.02 0.03 0.10 -0.00 0.00 0.00 32 6 0.02 0.04 0.00 0.10 0.21 0.01 0.00 0.01 0.00 33 6 -0.00 -0.01 -0.01 -0.04 -0.09 -0.02 -0.00 -0.00 -0.00 34 1 -0.01 -0.06 -0.05 -0.07 -0.28 -0.23 -0.00 -0.01 -0.01 35 1 0.04 0.05 -0.04 0.25 0.27 -0.31 0.01 0.01 -0.01 36 1 -0.01 -0.01 0.02 -0.03 0.04 0.11 -0.00 -0.00 0.01 37 1 -0.02 -0.08 -0.04 -0.14 -0.44 -0.14 -0.00 -0.02 -0.01 38 1 0.02 0.02 -0.04 0.12 0.11 -0.30 -0.00 0.00 -0.01 39 6 0.08 -0.07 0.03 -0.03 0.03 -0.01 -0.01 0.01 -0.00 40 6 -0.01 -0.07 -0.02 -0.00 0.03 0.01 -0.00 0.01 0.00 41 6 0.04 0.18 0.08 -0.01 -0.07 -0.03 -0.01 -0.02 -0.01 42 6 -0.06 0.05 -0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 43 6 -0.12 -0.12 -0.12 0.05 0.05 0.04 0.02 0.02 0.01 44 6 0.05 0.04 0.04 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 45 1 0.22 0.00 0.13 -0.07 0.00 -0.06 -0.03 0.00 -0.02 46 1 -0.01 -0.37 -0.12 -0.00 0.15 0.05 -0.00 0.05 0.02 47 1 -0.06 0.06 -0.03 0.03 -0.02 0.01 0.01 -0.01 0.00 48 1 0.26 0.15 0.23 -0.10 -0.06 -0.08 -0.04 -0.02 -0.03 49 1 0.10 -0.25 -0.04 -0.04 0.11 0.00 -0.01 0.03 0.00 50 6 0.05 0.05 -0.05 0.00 0.01 -0.01 0.00 0.00 -0.00 51 6 0.05 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 52 6 -0.11 0.11 0.07 -0.02 0.02 0.01 -0.01 0.01 0.00 53 6 -0.05 -0.04 0.04 -0.01 -0.01 0.01 -0.00 -0.00 0.00 54 6 0.07 -0.16 -0.01 0.02 -0.04 -0.00 0.00 -0.01 -0.00 55 6 -0.02 0.06 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.00 56 1 0.04 0.22 -0.06 0.03 0.08 -0.01 0.00 0.02 -0.00 57 1 0.24 -0.15 -0.18 0.05 -0.03 -0.05 0.02 -0.01 -0.01 58 1 -0.05 -0.03 0.06 -0.02 -0.00 0.02 -0.00 -0.00 0.00 59 1 -0.07 0.32 -0.02 -0.01 0.09 -0.01 -0.00 0.02 -0.00 60 1 0.17 -0.01 -0.14 0.04 -0.01 -0.05 0.01 -0.00 -0.01 94 95 96 A A A Frequencies -- 1098.7702 1099.6324 1101.9302 Red. masses -- 2.5827 2.2511 1.7248 Frc consts -- 1.8371 1.6038 1.2340 IR Inten -- 25.7502 82.0635 1.6099 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 2 8 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.06 -0.04 -0.00 0.00 -0.01 4 6 0.00 -0.01 -0.01 -0.02 0.10 0.05 0.00 0.00 0.00 5 6 -0.00 -0.01 -0.00 -0.01 0.07 -0.00 -0.00 0.00 0.00 6 8 -0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 -0.00 7 8 -0.00 0.01 0.00 0.04 -0.10 -0.04 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.03 0.07 0.04 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.02 0.05 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.01 0.05 0.02 -0.00 0.00 0.00 15 1 -0.01 -0.01 -0.01 -0.08 0.22 0.13 -0.01 0.01 0.00 16 6 0.00 0.00 -0.00 -0.01 -0.04 0.04 0.00 -0.00 0.01 17 6 -0.00 -0.00 0.00 0.06 0.06 -0.04 0.01 0.01 -0.01 18 6 0.00 -0.00 0.00 -0.05 0.01 -0.02 -0.01 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.02 -0.05 0.05 0.00 -0.01 0.01 20 6 -0.00 -0.01 0.00 0.03 0.06 -0.05 0.00 0.01 -0.01 21 6 0.01 0.00 0.00 -0.09 -0.02 -0.01 -0.01 -0.00 -0.00 22 1 0.02 0.02 -0.01 -0.24 -0.21 0.12 -0.04 -0.04 0.03 23 1 -0.02 -0.01 0.00 0.27 0.10 -0.01 0.04 0.01 -0.00 24 1 -0.02 0.02 -0.03 0.21 -0.30 0.31 0.03 -0.05 0.05 25 1 0.01 0.01 -0.00 -0.13 -0.09 0.04 -0.02 -0.02 0.01 26 1 -0.03 -0.01 -0.00 0.42 0.11 0.03 0.06 0.02 0.00 27 1 -0.01 0.03 -0.00 -0.03 -0.14 -0.04 -0.00 -0.00 -0.01 28 6 0.03 0.01 -0.06 0.00 -0.00 -0.01 0.02 0.06 0.02 29 6 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.06 -0.08 30 6 -0.02 -0.01 0.04 -0.00 0.00 0.01 -0.03 -0.03 0.05 31 6 0.02 0.02 -0.03 0.00 0.00 -0.00 0.03 0.07 -0.00 32 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.05 33 6 -0.01 0.01 0.04 0.00 0.00 0.00 -0.04 -0.01 0.09 34 1 0.02 0.12 0.18 0.00 0.02 0.02 -0.02 0.15 0.27 35 1 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.08 -0.03 -0.26 36 1 0.12 0.18 -0.06 0.01 0.02 -0.01 0.23 0.41 -0.08 37 1 -0.01 0.11 0.16 0.00 0.02 0.03 -0.02 0.06 0.15 38 1 0.01 -0.04 -0.08 0.00 -0.00 -0.01 0.11 -0.01 -0.37 39 6 0.02 -0.01 0.01 0.10 -0.08 0.04 -0.05 0.01 -0.04 40 6 -0.01 0.01 -0.01 0.00 0.02 0.01 0.04 -0.02 0.02 41 6 -0.00 -0.01 -0.00 -0.03 0.03 -0.01 0.00 0.02 0.01 42 6 0.01 0.01 0.01 0.03 -0.03 0.01 -0.03 -0.02 -0.03 43 6 -0.02 0.00 -0.01 -0.03 0.02 -0.01 0.04 -0.00 0.03 44 6 0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 0.05 0.01 45 1 0.02 -0.02 0.01 -0.16 0.01 -0.09 -0.09 0.07 -0.03 46 1 -0.04 0.05 -0.01 -0.10 0.16 -0.01 0.13 -0.15 0.03 47 1 0.04 0.06 0.04 0.03 -0.04 0.01 -0.12 -0.19 -0.14 48 1 0.01 -0.01 0.00 -0.17 0.06 -0.09 -0.03 0.03 -0.01 49 1 -0.05 0.07 -0.00 -0.06 0.15 0.01 0.15 -0.22 0.01 50 6 -0.17 -0.17 0.18 -0.00 0.01 0.00 0.03 -0.01 -0.02 51 6 0.03 -0.05 -0.01 -0.00 -0.01 0.01 0.01 0.04 -0.02 52 6 0.08 0.03 -0.07 0.01 0.00 -0.01 -0.03 0.00 0.03 53 6 -0.06 -0.04 0.06 -0.00 0.01 0.00 0.02 -0.03 -0.01 54 6 0.03 0.05 -0.05 -0.00 -0.01 0.00 -0.00 0.03 -0.00 55 6 0.01 0.06 -0.01 0.01 0.01 -0.01 -0.04 -0.01 0.03 56 1 0.05 0.40 -0.22 0.00 0.03 -0.04 -0.08 -0.15 0.09 57 1 0.29 0.09 -0.21 -0.01 -0.01 0.02 0.05 0.04 -0.05 58 1 -0.12 0.03 0.09 -0.04 0.05 0.02 0.14 -0.19 -0.06 59 1 0.15 0.37 -0.24 0.01 0.03 -0.02 -0.06 -0.10 0.08 60 1 0.27 -0.01 -0.18 -0.03 -0.02 0.03 0.10 0.06 -0.10 97 98 99 A A A Frequencies -- 1102.5833 1104.6740 1109.0603 Red. masses -- 2.0303 1.9891 1.8458 Frc consts -- 1.4542 1.4302 1.3377 IR Inten -- 11.7168 7.9669 33.0410 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.01 2 8 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.03 0.00 4 6 0.00 0.02 0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.01 5 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 6 8 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 7 8 0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.01 0.05 0.02 8 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 9 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 10 1 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 11 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 12 1 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.01 0.01 14 1 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 15 1 -0.05 0.06 0.03 0.05 -0.11 -0.06 -0.05 -0.06 -0.05 16 6 -0.00 -0.02 0.02 0.02 0.01 -0.01 0.02 0.00 0.00 17 6 0.03 0.03 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 18 6 -0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.01 19 6 0.01 -0.03 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 20 6 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.00 21 6 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 22 1 -0.13 -0.12 0.07 0.02 0.00 -0.00 -0.08 -0.09 0.05 23 1 0.13 0.05 -0.00 -0.05 -0.02 0.00 0.03 0.01 0.00 24 1 0.11 -0.15 0.16 -0.02 0.04 -0.04 0.05 -0.06 0.07 25 1 -0.07 -0.05 0.02 0.00 0.00 -0.00 -0.05 -0.04 0.02 26 1 0.21 0.06 0.01 -0.08 -0.02 -0.01 0.06 0.02 -0.00 27 1 -0.02 -0.03 -0.02 0.02 0.05 0.02 -0.01 0.07 -0.00 28 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.02 0.01 -0.03 29 6 -0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.00 -0.03 -0.04 30 6 0.00 0.00 -0.00 -0.02 -0.02 0.04 -0.02 -0.01 0.03 31 6 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.02 0.03 -0.01 32 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 33 6 0.00 -0.00 -0.00 -0.02 0.00 0.05 -0.02 0.00 0.04 34 1 -0.01 -0.00 -0.01 0.00 0.13 0.18 0.01 0.10 0.16 35 1 0.00 -0.00 0.00 0.03 -0.01 -0.09 0.02 -0.02 -0.07 36 1 -0.00 -0.01 0.00 0.13 0.22 -0.06 0.12 0.20 -0.05 37 1 0.00 0.00 -0.00 -0.01 0.06 0.12 -0.01 0.07 0.12 38 1 -0.00 0.00 -0.00 0.04 -0.02 -0.15 0.04 -0.02 -0.14 39 6 -0.13 0.15 -0.04 0.13 -0.04 0.07 -0.03 0.02 -0.01 40 6 -0.07 -0.00 -0.05 -0.07 0.04 -0.03 -0.00 -0.00 -0.00 41 6 0.06 -0.10 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.00 42 6 -0.03 0.09 0.01 0.06 0.02 0.05 -0.01 0.01 -0.00 43 6 0.00 -0.03 -0.01 -0.09 0.01 -0.05 0.01 -0.00 0.00 44 6 0.06 -0.06 0.02 0.03 -0.09 -0.01 0.01 -0.00 0.00 45 1 0.45 -0.12 0.24 0.09 -0.11 0.02 0.04 -0.01 0.03 46 1 0.05 -0.12 -0.01 -0.24 0.30 -0.05 0.02 -0.03 0.00 47 1 0.11 0.35 0.19 0.22 0.31 0.24 -0.01 0.02 0.00 48 1 0.40 -0.17 0.20 -0.01 -0.03 -0.01 0.05 -0.02 0.02 49 1 -0.08 0.00 -0.06 -0.26 0.42 -0.03 0.01 -0.03 -0.00 50 6 0.00 -0.01 0.01 0.05 0.03 -0.04 0.00 0.09 -0.03 51 6 0.01 0.02 -0.01 0.00 0.03 -0.01 -0.04 -0.08 0.06 52 6 -0.01 0.00 0.01 -0.03 -0.00 0.03 0.04 -0.02 -0.03 53 6 0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.04 0.08 0.01 54 6 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.09 0.02 55 6 -0.02 -0.00 0.01 -0.02 -0.02 0.02 0.09 0.01 -0.06 56 1 -0.03 -0.04 0.04 -0.05 -0.16 0.09 0.12 0.19 -0.17 57 1 0.04 0.02 -0.04 -0.01 0.00 0.00 -0.20 -0.12 0.20 58 1 0.06 -0.09 -0.03 0.10 -0.12 -0.05 -0.30 0.44 0.12 59 1 -0.02 -0.02 0.02 -0.06 -0.11 0.08 0.08 0.10 -0.08 60 1 0.07 0.03 -0.06 0.01 0.04 -0.02 -0.34 -0.13 0.30 100 101 102 A A A Frequencies -- 1111.3860 1114.6635 1132.7247 Red. masses -- 2.7766 2.7366 2.1599 Frc consts -- 2.0207 2.0033 1.6328 IR Inten -- 85.9898 27.9789 7.7856 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.03 0.01 -0.02 -0.04 -0.00 0.00 -0.00 2 8 0.01 -0.00 0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 3 6 -0.03 0.10 0.00 0.02 -0.07 0.00 0.00 -0.01 0.01 4 6 0.03 -0.12 -0.05 -0.02 0.07 0.03 0.00 0.03 -0.00 5 6 0.01 -0.10 -0.01 -0.01 0.07 0.01 0.00 -0.04 -0.01 6 8 -0.02 0.00 0.02 0.01 -0.00 -0.01 -0.02 -0.02 0.02 7 8 -0.04 0.12 0.04 0.02 -0.08 -0.03 0.06 0.06 -0.07 8 6 0.03 -0.07 -0.04 -0.02 0.04 0.02 -0.12 -0.11 0.15 9 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.11 0.04 -0.14 10 1 0.01 0.04 -0.02 -0.00 -0.02 0.01 -0.03 0.49 0.15 11 1 0.02 0.04 -0.01 -0.01 -0.02 0.01 -0.14 0.51 0.04 12 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.11 -0.46 0.16 13 1 0.01 -0.04 0.01 -0.00 0.02 -0.01 -0.12 -0.09 0.12 14 1 -0.01 -0.04 -0.01 0.00 0.02 0.01 -0.12 -0.08 0.16 15 1 0.05 -0.22 -0.11 0.00 0.13 0.08 -0.01 0.13 0.07 16 6 0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.02 -0.01 -0.00 17 6 0.04 0.05 -0.03 -0.03 -0.03 0.02 -0.00 -0.00 0.00 18 6 -0.07 0.00 -0.02 0.04 -0.00 0.01 0.01 -0.00 0.00 19 6 0.04 -0.03 0.03 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 20 6 0.00 0.02 -0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 21 6 -0.07 -0.02 0.01 0.05 0.02 -0.00 0.00 0.00 -0.00 22 1 -0.24 -0.28 0.15 0.16 0.18 -0.10 0.03 0.03 -0.03 23 1 0.10 0.03 0.00 -0.07 -0.03 0.00 0.01 0.00 -0.00 24 1 0.17 -0.20 0.22 -0.12 0.14 -0.15 -0.01 0.01 -0.01 25 1 -0.16 -0.12 0.06 0.11 0.08 -0.04 0.02 0.02 -0.01 26 1 0.21 0.07 -0.01 -0.16 -0.05 0.00 0.01 -0.01 0.00 27 1 -0.05 0.24 -0.01 0.06 -0.18 0.02 -0.01 -0.05 0.01 28 6 -0.04 0.05 0.19 -0.05 0.10 0.26 0.00 -0.00 -0.00 29 6 0.02 0.04 0.01 0.02 0.02 -0.03 0.00 -0.00 -0.00 30 6 0.03 0.01 -0.07 0.03 0.00 -0.07 -0.00 -0.00 0.00 31 6 -0.02 -0.00 0.05 -0.00 0.03 0.06 0.00 -0.00 -0.00 32 6 0.00 -0.02 -0.04 -0.01 -0.07 -0.08 0.00 0.00 0.00 33 6 -0.00 -0.02 -0.02 -0.02 -0.03 0.03 -0.00 0.00 0.00 34 1 -0.03 -0.23 -0.23 -0.05 -0.19 -0.14 0.01 0.00 0.01 35 1 0.06 -0.01 -0.17 0.11 -0.03 -0.37 -0.00 0.00 -0.00 36 1 -0.07 -0.10 0.07 0.05 0.12 0.04 -0.00 0.00 -0.00 37 1 0.01 -0.16 -0.25 0.01 -0.17 -0.24 -0.00 0.00 0.00 38 1 0.07 0.07 -0.12 0.16 0.08 -0.37 -0.00 -0.00 0.00 39 6 0.04 -0.03 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 40 6 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 41 6 -0.01 0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 42 6 0.01 -0.01 0.00 0.01 0.02 0.01 0.00 -0.00 0.00 43 6 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 44 6 -0.01 0.00 -0.01 0.02 -0.03 -0.00 0.00 -0.00 -0.00 45 1 -0.09 0.01 -0.04 0.08 -0.04 0.05 -0.00 -0.00 -0.00 46 1 -0.03 0.04 -0.00 -0.04 0.05 -0.02 -0.01 0.01 -0.00 47 1 -0.01 -0.04 -0.02 0.06 0.11 0.08 0.00 0.00 0.00 48 1 -0.08 0.03 -0.04 0.05 -0.03 0.02 -0.00 0.00 -0.00 49 1 -0.00 0.03 0.01 -0.07 0.10 -0.01 -0.00 0.00 0.00 50 6 -0.03 -0.04 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 51 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 52 6 0.01 0.00 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.00 53 6 -0.00 -0.02 0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 54 6 0.00 0.03 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 55 6 -0.01 0.00 0.01 0.02 0.01 -0.02 0.00 -0.00 0.00 56 1 0.01 0.04 0.02 0.05 0.12 -0.07 -0.01 -0.00 -0.01 57 1 0.05 0.04 -0.06 -0.03 -0.02 0.04 -0.01 0.00 0.01 58 1 0.03 -0.07 -0.01 -0.10 0.14 0.04 0.01 -0.01 -0.00 59 1 0.00 0.02 -0.02 0.04 0.06 -0.05 -0.00 -0.01 0.00 60 1 0.10 0.03 -0.07 -0.07 -0.04 0.08 0.01 0.00 -0.00 103 104 105 A A A Frequencies -- 1156.5478 1178.3924 1181.7332 Red. masses -- 2.6125 1.5543 1.1402 Frc consts -- 2.0589 1.2716 0.9381 IR Inten -- 351.2648 2.3882 0.0265 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 0.01 -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 -0.03 0.04 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.07 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.06 0.27 0.10 -0.00 -0.01 -0.01 -0.00 0.00 0.00 6 8 -0.04 -0.07 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.04 -0.10 -0.04 0.04 0.01 0.03 -0.00 -0.00 -0.00 8 6 -0.05 0.01 0.04 -0.14 -0.00 -0.11 0.00 0.00 0.00 9 6 0.03 0.01 -0.02 0.09 0.00 0.08 -0.00 0.00 -0.00 10 1 -0.00 0.11 0.02 0.03 0.35 -0.21 -0.00 -0.00 0.00 11 1 -0.05 0.06 0.02 -0.20 -0.34 0.07 0.00 0.00 -0.00 12 1 -0.03 -0.06 0.00 -0.19 -0.01 -0.15 0.00 -0.00 0.00 13 1 0.01 -0.15 -0.00 -0.21 0.05 0.49 0.00 -0.00 -0.00 14 1 0.07 -0.17 -0.06 0.43 -0.04 -0.30 -0.00 -0.00 0.00 15 1 0.20 -0.67 -0.47 0.00 0.03 0.02 0.00 -0.01 -0.00 16 6 0.08 0.05 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.00 17 6 0.01 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 18 6 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.04 0.03 19 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.05 20 6 -0.02 -0.02 0.02 0.00 0.00 -0.00 0.06 0.01 0.01 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 22 1 -0.07 -0.11 0.08 0.01 0.01 -0.01 -0.09 -0.13 0.08 23 1 -0.09 -0.03 0.00 0.01 0.00 -0.00 0.49 0.06 0.08 24 1 0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.31 0.40 -0.43 25 1 -0.09 -0.07 0.04 0.00 -0.00 0.00 -0.24 -0.33 0.22 26 1 -0.06 0.01 -0.02 0.01 0.00 0.00 0.19 0.02 0.04 27 1 -0.03 0.04 -0.03 0.00 -0.00 0.00 0.03 -0.00 0.01 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 -0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 36 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 37 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 39 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 46 1 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 48 1 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 49 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 55 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 57 1 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 58 1 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 1 0.01 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 1 -0.04 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 1183.9988 1185.3529 1186.7273 Red. masses -- 1.1376 1.1444 1.1366 Frc consts -- 0.9396 0.9474 0.9431 IR Inten -- 0.4552 0.4703 0.3401 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 25 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 26 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 27 1 -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 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.00 -0.01 -0.01 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 31 6 0.00 0.01 -0.00 0.04 0.06 -0.01 0.00 0.00 -0.00 32 6 -0.00 -0.00 0.01 -0.02 -0.01 0.05 -0.00 -0.00 0.00 33 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 34 1 -0.00 -0.01 -0.01 -0.02 -0.13 -0.14 -0.00 -0.01 -0.01 35 1 -0.02 -0.01 0.05 -0.20 -0.07 0.46 -0.01 -0.00 0.03 36 1 0.04 0.07 -0.02 0.32 0.55 -0.13 0.02 0.04 -0.01 37 1 -0.01 -0.04 -0.04 -0.04 -0.33 -0.34 -0.00 -0.03 -0.03 38 1 -0.01 -0.00 0.02 -0.06 -0.02 0.14 -0.01 -0.00 0.01 39 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.05 0.01 -0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 42 6 0.03 0.05 0.04 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 43 6 0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 44 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 -0.14 0.03 -0.08 0.01 -0.00 0.01 0.02 -0.00 0.01 46 1 0.22 -0.43 -0.00 -0.03 0.05 0.00 -0.03 0.06 0.00 47 1 0.26 0.48 0.33 -0.03 -0.06 -0.04 -0.04 -0.07 -0.05 48 1 -0.43 0.08 -0.25 0.05 -0.01 0.03 0.07 -0.01 0.04 49 1 0.09 -0.17 -0.00 -0.01 0.02 0.00 -0.01 0.03 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 0.01 0.00 -0.02 52 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 53 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.06 0.02 54 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.03 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 56 1 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.03 -0.14 0.08 57 1 0.04 0.01 -0.04 -0.04 -0.01 0.03 0.36 0.06 -0.31 58 1 -0.05 0.07 0.02 0.03 -0.04 -0.01 -0.35 0.51 0.16 59 1 -0.01 -0.06 0.03 0.01 0.03 -0.01 -0.11 -0.46 0.20 60 1 0.02 0.00 -0.02 -0.01 -0.00 0.01 0.15 0.02 -0.11 109 110 111 A A A Frequencies -- 1203.1654 1213.8638 1215.9342 Red. masses -- 1.1410 1.1587 1.1563 Frc consts -- 0.9731 1.0059 1.0073 IR Inten -- 1.8555 2.6619 6.5934 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 16 6 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.02 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.05 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.03 0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.26 0.36 -0.23 -0.02 -0.02 0.01 -0.01 -0.02 0.01 23 1 -0.45 -0.04 -0.08 0.04 0.01 0.01 0.02 0.00 0.00 24 1 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.25 -0.35 0.23 0.02 0.02 -0.01 0.01 0.01 -0.01 26 1 0.51 0.06 0.09 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 27 1 0.03 0.01 0.00 -0.00 0.01 -0.00 -0.01 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 -0.00 -0.00 0.00 -0.02 -0.01 0.05 -0.00 -0.00 0.01 30 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 32 6 0.00 0.00 -0.00 0.02 0.00 -0.04 0.00 0.00 -0.00 33 6 0.00 0.00 0.00 0.01 0.04 0.04 0.00 0.00 0.00 34 1 0.00 0.03 0.03 0.04 0.31 0.31 0.00 0.03 0.03 35 1 0.02 0.01 -0.04 0.17 0.06 -0.39 0.02 0.00 -0.03 36 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 37 1 -0.00 -0.02 -0.02 -0.04 -0.32 -0.34 -0.00 -0.03 -0.04 38 1 -0.01 -0.00 0.03 -0.18 -0.06 0.42 -0.02 -0.01 0.04 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 40 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 -0.05 -0.00 41 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.01 -0.02 42 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 43 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.04 -0.00 44 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.03 45 1 0.01 -0.00 0.01 -0.11 0.02 -0.06 0.40 -0.08 0.23 46 1 -0.01 0.02 -0.00 0.06 -0.11 -0.00 -0.21 0.41 0.00 47 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 48 1 -0.01 0.00 -0.01 0.10 -0.02 0.06 -0.36 0.06 -0.21 49 1 0.01 -0.01 0.00 -0.05 0.11 0.00 0.20 -0.41 -0.01 50 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 51 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.00 0.02 52 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.02 -0.01 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 55 6 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 56 1 -0.00 -0.00 0.00 -0.04 -0.15 0.06 -0.04 -0.17 0.08 57 1 0.00 0.00 -0.00 0.13 0.02 -0.11 0.16 0.03 -0.13 58 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 59 1 0.00 0.00 -0.00 0.04 0.16 -0.07 0.04 0.17 -0.07 60 1 -0.00 -0.00 0.00 -0.13 -0.02 0.11 -0.15 -0.02 0.12 112 113 114 A A A Frequencies -- 1218.7559 1235.2885 1294.9179 Red. masses -- 1.1647 2.4511 1.1006 Frc consts -- 1.0193 2.2037 1.0873 IR Inten -- 3.0749 8.1217 0.5058 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 0.01 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.13 -0.07 0.02 -0.00 0.01 0.00 4 6 0.00 -0.00 0.00 -0.00 0.05 0.03 -0.00 -0.00 0.00 5 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 -0.00 0.00 6 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.02 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 -0.05 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.20 0.11 11 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.10 0.20 -0.05 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 0.00 0.07 13 1 0.00 0.00 -0.00 -0.01 0.02 0.02 -0.17 0.61 0.21 14 1 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.19 -0.59 -0.20 15 1 -0.01 -0.02 -0.02 -0.06 0.26 0.17 -0.00 0.01 0.01 16 6 0.01 0.00 -0.00 0.27 0.06 -0.03 -0.00 0.00 -0.01 17 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.08 0.02 -0.04 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.06 -0.07 0.04 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.04 0.06 -0.04 -0.00 -0.00 0.00 22 1 -0.01 -0.02 0.01 -0.07 -0.12 0.06 -0.00 -0.01 0.01 23 1 0.01 -0.00 0.00 -0.18 -0.09 0.02 -0.01 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.04 0.08 -0.07 0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.28 -0.26 0.13 0.00 0.01 -0.00 26 1 -0.03 -0.00 -0.01 -0.30 -0.01 -0.08 0.01 -0.00 -0.00 27 1 -0.02 -0.00 -0.00 -0.47 -0.45 0.01 0.03 -0.07 0.02 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 33 6 0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.02 0.14 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 35 1 0.08 0.03 -0.18 0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.02 -0.14 -0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.08 -0.03 0.19 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 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 44 6 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.15 -0.03 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 1 -0.08 0.15 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 47 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.12 0.02 -0.07 0.01 -0.00 0.01 0.00 -0.00 0.00 49 1 0.07 -0.15 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 50 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.04 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 6 -0.01 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 54 6 -0.03 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 55 6 0.02 0.05 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 56 1 0.08 0.37 -0.19 -0.01 -0.03 0.00 -0.00 -0.00 0.00 57 1 -0.33 -0.05 0.29 0.02 0.00 -0.01 0.00 0.00 -0.00 58 1 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 59 1 -0.09 -0.35 0.16 0.01 0.02 -0.01 0.00 0.00 -0.00 60 1 0.32 0.05 -0.27 -0.02 -0.00 0.02 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1296.7177 1302.0556 1303.7300 Red. masses -- 1.5424 4.3497 4.4357 Frc consts -- 1.5281 4.3448 4.4421 IR Inten -- 3.6210 3.3007 6.8668 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 2 8 0.02 0.01 0.04 0.00 0.01 0.01 -0.01 0.01 0.01 3 6 0.03 -0.09 -0.02 0.02 -0.03 -0.00 0.03 -0.03 -0.01 4 6 -0.00 0.04 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.00 5 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.02 0.07 0.03 -0.00 0.02 0.01 -0.00 -0.00 -0.00 14 1 0.02 -0.05 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 15 1 0.11 -0.04 -0.05 0.01 0.02 0.00 0.05 -0.05 -0.05 16 6 0.03 -0.06 0.08 0.01 -0.03 0.04 0.01 -0.04 0.05 17 6 -0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.01 18 6 0.02 0.03 -0.02 0.01 0.02 -0.01 0.02 0.02 -0.01 19 6 0.02 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 20 6 -0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.01 21 6 0.01 0.03 -0.03 0.00 0.02 -0.01 0.01 0.02 -0.02 22 1 0.06 0.13 -0.07 0.03 0.06 -0.04 0.04 0.08 -0.05 23 1 0.14 0.03 0.01 0.07 0.01 0.01 0.09 0.02 0.01 24 1 -0.04 0.05 -0.05 -0.01 0.02 -0.02 -0.02 0.03 -0.03 25 1 -0.07 -0.09 0.06 -0.03 -0.04 0.03 -0.04 -0.05 0.03 26 1 -0.09 0.01 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 27 1 -0.44 0.77 -0.20 -0.14 0.25 -0.06 -0.17 0.27 -0.08 28 6 -0.02 -0.03 0.01 0.17 0.29 -0.06 -0.02 -0.05 0.01 29 6 0.01 0.01 -0.02 -0.09 -0.06 0.15 0.01 0.01 -0.03 30 6 0.00 0.02 0.01 -0.02 -0.13 -0.12 0.00 0.02 0.02 31 6 -0.01 -0.02 0.00 0.07 0.12 -0.03 -0.01 -0.02 0.01 32 6 0.01 0.00 -0.02 -0.08 -0.05 0.15 0.01 0.01 -0.02 33 6 0.00 0.02 0.01 -0.04 -0.15 -0.10 0.01 0.02 0.01 34 1 0.00 0.02 0.01 -0.05 -0.21 -0.16 0.02 0.04 0.03 35 1 -0.02 -0.00 0.04 0.16 0.03 -0.38 -0.02 -0.00 0.06 36 1 0.02 0.03 -0.01 -0.13 -0.21 0.05 0.02 0.03 -0.01 37 1 -0.00 -0.03 -0.03 0.03 0.26 0.28 -0.00 -0.03 -0.03 38 1 0.01 0.01 -0.03 -0.10 -0.08 0.22 0.03 0.01 -0.05 39 6 -0.02 -0.04 -0.03 0.04 0.06 0.03 0.12 0.25 0.16 40 6 -0.01 0.03 0.00 0.01 -0.04 -0.01 0.05 -0.17 -0.02 41 6 0.02 -0.00 0.01 -0.03 0.00 -0.02 -0.14 0.01 -0.09 42 6 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.06 0.11 0.07 43 6 -0.01 0.02 0.00 0.02 -0.04 -0.00 0.07 -0.15 -0.01 44 6 0.02 -0.00 0.02 -0.03 -0.00 -0.02 -0.15 -0.00 -0.10 45 1 0.03 0.00 0.02 -0.06 0.00 -0.04 -0.18 0.00 -0.12 46 1 0.03 -0.05 0.00 -0.04 0.08 -0.00 -0.17 0.30 -0.00 47 1 0.02 0.03 0.02 -0.02 -0.04 -0.03 -0.09 -0.18 -0.12 48 1 -0.04 0.01 -0.02 0.08 -0.02 0.04 0.31 -0.08 0.17 49 1 -0.01 0.03 0.01 0.02 -0.06 -0.01 0.08 -0.22 -0.03 50 6 0.02 -0.02 -0.01 0.06 -0.07 -0.02 -0.09 0.12 0.04 51 6 -0.01 0.00 0.01 -0.04 0.01 0.03 0.06 -0.01 -0.05 52 6 0.00 0.01 -0.00 0.00 0.04 -0.01 -0.01 -0.07 0.03 53 6 0.01 -0.01 -0.00 0.02 -0.03 -0.01 -0.03 0.05 0.01 54 6 -0.01 -0.00 0.01 -0.04 -0.00 0.03 0.06 0.00 -0.05 55 6 0.00 0.02 -0.00 0.00 0.05 -0.01 -0.00 -0.08 0.02 56 1 -0.00 0.02 -0.01 0.01 0.09 -0.03 -0.01 -0.13 0.06 57 1 0.02 0.00 -0.02 0.08 0.02 -0.06 -0.14 -0.03 0.10 58 1 -0.01 0.02 0.01 -0.04 0.05 0.02 0.06 -0.08 -0.03 59 1 -0.01 -0.03 0.02 -0.03 -0.09 0.05 0.05 0.17 -0.09 60 1 -0.03 0.00 0.02 -0.09 0.00 0.07 0.12 -0.00 -0.08 118 119 120 A A A Frequencies -- 1312.0217 1328.6942 1354.7641 Red. masses -- 4.9963 3.3505 1.6254 Frc consts -- 5.0674 3.4851 1.7577 IR Inten -- 1.2932 18.6655 9.0315 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 -0.00 0.01 -0.02 -0.02 -0.02 0.00 0.00 -0.01 3 6 0.01 -0.01 -0.01 0.09 0.20 -0.02 -0.04 -0.05 0.00 4 6 0.01 0.02 -0.00 0.00 -0.10 0.00 0.00 0.04 0.01 5 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.01 6 8 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 11 1 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 13 1 0.00 -0.00 0.00 0.02 -0.06 -0.02 -0.01 0.04 0.01 14 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 -0.01 0.04 0.02 15 1 0.01 -0.04 -0.04 -0.13 0.03 0.07 0.04 -0.08 -0.06 16 6 0.00 -0.02 0.02 0.03 -0.20 0.14 -0.01 0.03 -0.01 17 6 -0.01 -0.00 -0.00 -0.14 -0.00 -0.03 -0.11 -0.03 -0.00 18 6 0.01 0.01 -0.01 0.09 0.10 -0.06 0.03 0.03 -0.02 19 6 0.01 -0.01 0.01 0.06 -0.07 0.08 0.05 -0.07 0.07 20 6 -0.01 0.00 -0.01 -0.14 0.02 -0.05 -0.05 -0.02 0.00 21 6 0.00 0.01 -0.01 0.03 0.08 -0.05 0.08 0.08 -0.05 22 1 0.01 0.03 -0.02 0.10 0.15 -0.14 -0.27 -0.40 0.28 23 1 0.04 0.01 0.00 0.41 0.08 0.03 -0.23 -0.04 -0.03 24 1 -0.01 0.01 -0.01 -0.05 0.08 -0.08 -0.14 0.19 -0.20 25 1 -0.01 -0.02 0.01 -0.10 -0.16 0.11 0.11 0.13 -0.08 26 1 -0.01 0.00 -0.00 -0.05 -0.01 -0.03 0.51 0.04 0.11 27 1 -0.04 0.11 -0.03 0.01 -0.67 0.07 0.34 0.11 0.05 28 6 0.05 0.10 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 29 6 -0.03 -0.02 0.06 0.00 0.00 -0.00 -0.00 0.00 0.01 30 6 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.03 0.05 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 32 6 -0.03 -0.02 0.06 0.00 0.00 -0.01 -0.00 0.00 0.00 33 6 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 34 1 -0.02 -0.06 -0.05 0.00 0.02 0.01 0.01 0.04 0.04 35 1 0.05 0.01 -0.13 -0.01 -0.00 0.01 -0.01 -0.00 0.02 36 1 -0.04 -0.07 0.02 0.00 0.00 -0.00 -0.01 -0.02 0.00 37 1 0.01 0.09 0.09 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 38 1 -0.02 -0.02 0.05 0.01 0.00 -0.01 0.02 0.01 -0.05 39 6 -0.06 -0.12 -0.07 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 40 6 -0.02 0.08 0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 41 6 0.07 -0.00 0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 6 -0.03 -0.05 -0.04 -0.00 -0.01 -0.01 0.01 0.01 0.01 43 6 -0.03 0.07 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 44 6 0.07 -0.00 0.05 0.01 -0.00 0.01 -0.01 0.01 -0.01 45 1 0.08 -0.00 0.05 -0.00 0.00 -0.00 0.08 -0.01 0.05 46 1 0.07 -0.14 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 47 1 0.04 0.08 0.05 0.00 0.01 0.00 -0.02 -0.03 -0.02 48 1 -0.14 0.04 -0.08 -0.02 0.01 -0.01 -0.03 0.01 -0.02 49 1 -0.05 0.11 0.02 0.00 -0.00 0.00 -0.04 0.08 0.00 50 6 -0.19 0.26 0.08 0.00 -0.01 -0.00 0.00 -0.00 -0.00 51 6 0.14 -0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 6 -0.02 -0.17 0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 53 6 -0.08 0.12 0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 54 6 0.14 0.01 -0.11 -0.01 -0.00 0.00 -0.00 -0.00 0.00 55 6 -0.02 -0.17 0.05 0.00 0.01 -0.00 0.00 0.00 -0.00 56 1 -0.01 -0.22 0.12 0.00 0.01 -0.00 -0.00 -0.01 0.00 57 1 -0.30 -0.06 0.23 0.01 0.00 -0.01 -0.00 -0.00 0.00 58 1 0.12 -0.17 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.00 59 1 0.10 0.34 -0.17 -0.00 -0.01 0.01 0.00 0.00 -0.00 60 1 0.21 -0.01 -0.14 0.00 0.00 -0.00 0.01 0.00 -0.01 121 122 123 A A A Frequencies -- 1359.4383 1361.9768 1366.4699 Red. masses -- 1.4173 1.4454 1.4041 Frc consts -- 1.5433 1.5797 1.5447 IR Inten -- 2.0466 1.5308 3.4856 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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 13 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 15 1 -0.01 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.01 16 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 22 1 0.03 0.05 -0.04 -0.03 -0.05 0.03 0.01 0.02 -0.01 23 1 0.04 0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 24 1 0.02 -0.02 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.01 25 1 -0.02 -0.02 0.02 0.02 0.02 -0.01 -0.00 -0.00 0.00 26 1 -0.07 -0.01 -0.01 0.06 0.00 0.01 -0.02 -0.00 -0.00 27 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.00 28 6 0.01 0.01 -0.00 0.02 0.04 -0.01 -0.02 -0.04 0.01 29 6 0.01 -0.00 -0.02 0.02 -0.01 -0.07 -0.02 0.01 0.05 30 6 -0.00 0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.01 31 6 -0.01 -0.02 0.00 -0.04 -0.07 0.02 0.03 0.05 -0.01 32 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 0.01 0.01 33 6 -0.00 0.01 0.02 -0.00 0.04 0.07 0.00 -0.03 -0.05 34 1 -0.02 -0.10 -0.10 -0.06 -0.34 -0.33 0.05 0.27 0.27 35 1 0.02 0.00 -0.05 0.06 0.01 -0.17 -0.06 -0.01 0.14 36 1 0.03 0.06 -0.01 0.11 0.18 -0.04 -0.09 -0.15 0.03 37 1 0.00 0.04 0.04 0.01 0.11 0.13 -0.01 -0.10 -0.11 38 1 -0.06 -0.03 0.13 -0.19 -0.08 0.42 0.15 0.06 -0.33 39 6 -0.03 -0.05 -0.04 0.01 0.01 0.01 -0.00 0.00 -0.00 40 6 0.06 -0.08 0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 41 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 0.04 0.07 0.05 -0.01 -0.02 -0.01 0.00 0.00 0.00 43 6 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.07 0.04 -0.04 0.02 -0.01 0.01 -0.00 0.00 -0.00 45 1 0.50 -0.07 0.29 -0.13 0.02 -0.08 0.02 -0.00 0.01 46 1 0.10 -0.18 0.01 -0.03 0.05 -0.00 0.00 -0.00 -0.00 47 1 -0.11 -0.20 -0.13 0.03 0.05 0.03 -0.01 -0.01 -0.01 48 1 -0.21 0.05 -0.11 0.06 -0.01 0.03 -0.01 0.00 -0.00 49 1 -0.25 0.56 0.02 0.07 -0.14 -0.01 -0.01 0.03 -0.00 50 6 0.00 -0.01 -0.00 0.02 -0.03 -0.00 0.03 -0.04 -0.01 51 6 0.01 0.00 -0.01 0.04 0.02 -0.04 0.06 0.03 -0.05 52 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 53 6 -0.01 0.01 0.00 -0.03 0.05 0.02 -0.04 0.06 0.02 54 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 55 6 -0.01 -0.01 0.01 -0.03 -0.05 0.03 -0.03 -0.06 0.04 56 1 0.01 0.07 -0.02 0.07 0.34 -0.13 0.09 0.45 -0.19 57 1 0.02 0.00 -0.01 0.09 0.02 -0.08 0.13 0.03 -0.11 58 1 0.02 -0.02 -0.01 0.09 -0.13 -0.04 0.12 -0.18 -0.06 59 1 -0.01 -0.02 0.01 -0.03 -0.11 0.06 -0.05 -0.17 0.08 60 1 -0.06 -0.00 0.05 -0.28 -0.02 0.24 -0.37 -0.03 0.31 124 125 126 A A A Frequencies -- 1373.1785 1390.2542 1412.6855 Red. masses -- 1.3824 1.2891 1.3879 Frc consts -- 1.5358 1.4680 1.6320 IR Inten -- 35.8946 17.6891 54.2443 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 3 6 -0.09 -0.04 -0.02 0.07 0.03 -0.02 -0.03 -0.01 0.03 4 6 -0.01 0.09 0.04 -0.02 0.03 0.04 0.03 -0.08 -0.06 5 6 0.02 -0.05 -0.01 -0.00 0.00 0.01 -0.02 0.06 0.01 6 8 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 7 8 0.01 0.01 -0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.00 8 6 0.00 -0.05 -0.00 0.01 -0.10 -0.01 0.00 0.00 -0.01 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.03 -0.02 -0.12 0.03 10 1 -0.01 0.04 -0.04 -0.05 0.16 -0.11 -0.13 0.41 -0.07 11 1 0.04 0.04 0.00 0.11 0.16 0.03 0.08 0.42 0.11 12 1 0.02 0.07 -0.03 0.08 0.23 -0.11 0.20 0.40 -0.25 13 1 -0.07 0.22 0.06 -0.14 0.45 0.09 -0.00 0.05 -0.02 14 1 -0.05 0.22 0.08 -0.07 0.46 0.15 0.02 0.05 -0.00 15 1 0.10 -0.32 -0.22 0.03 -0.25 -0.15 -0.07 0.39 0.25 16 6 0.04 -0.01 0.05 -0.02 -0.00 -0.02 0.01 0.00 0.00 17 6 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.03 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 19 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.04 -0.00 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 21 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.10 0.17 -0.09 -0.03 -0.04 0.02 0.00 0.00 0.00 23 1 0.20 0.03 0.03 -0.07 -0.01 -0.02 0.03 0.00 0.01 24 1 0.07 -0.09 0.09 -0.03 0.04 -0.04 0.01 -0.02 0.02 25 1 -0.13 -0.15 0.10 0.06 0.07 -0.05 -0.03 -0.03 0.02 26 1 -0.24 -0.02 -0.04 0.09 0.01 0.01 -0.04 -0.01 -0.00 27 1 0.67 0.03 0.09 -0.43 -0.21 -0.07 0.21 0.20 0.05 28 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 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 -0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 41 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 46 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 47 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 48 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 49 1 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 50 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 52 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 57 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 59 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 60 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 127 128 129 A A A Frequencies -- 1428.0735 1468.1916 1468.9879 Red. masses -- 1.5705 2.0265 2.0373 Frc consts -- 1.8871 2.5738 2.5902 IR Inten -- 24.6688 11.4149 13.7292 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 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.04 -0.09 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.04 0.09 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.10 -0.31 -0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 1 0.04 -0.32 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.15 -0.24 0.18 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.13 0.40 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.02 0.41 0.13 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.07 0.38 0.24 0.00 0.01 0.01 0.00 -0.01 -0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -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 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 24 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.01 25 1 -0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 26 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 1 0.14 0.17 0.03 0.01 0.01 0.00 -0.01 -0.01 -0.00 28 6 -0.00 -0.00 -0.00 -0.04 -0.07 0.02 -0.03 -0.05 0.01 29 6 -0.00 -0.00 -0.00 0.01 0.05 0.03 0.01 0.03 0.02 30 6 0.00 0.00 0.00 0.01 -0.04 -0.08 0.01 -0.03 -0.06 31 6 -0.00 -0.00 0.00 -0.03 -0.05 0.01 -0.02 -0.03 0.01 32 6 0.00 -0.00 -0.00 -0.02 0.02 0.09 -0.01 0.02 0.06 33 6 0.00 0.00 0.00 0.03 0.02 -0.05 0.02 0.01 -0.04 34 1 -0.00 0.00 0.00 0.04 0.09 0.02 0.03 0.07 0.02 35 1 -0.00 -0.00 0.00 0.13 0.08 -0.24 0.09 0.06 -0.17 36 1 -0.00 -0.00 0.00 0.19 0.32 -0.07 0.13 0.22 -0.05 37 1 -0.00 -0.00 -0.00 0.05 0.23 0.18 0.03 0.16 0.13 38 1 -0.00 -0.00 -0.00 0.05 0.06 -0.03 0.03 0.05 -0.03 39 6 -0.00 0.00 -0.00 0.03 0.05 0.04 -0.05 -0.09 -0.06 40 6 0.00 0.00 0.00 -0.04 -0.00 -0.03 0.07 -0.00 0.05 41 6 -0.00 0.00 -0.00 0.06 -0.04 0.03 -0.10 0.07 -0.04 42 6 -0.00 -0.00 -0.00 0.02 0.04 0.03 -0.04 -0.07 -0.05 43 6 0.00 -0.00 0.00 -0.05 0.05 -0.02 0.09 -0.09 0.03 44 6 0.00 0.00 0.00 0.01 -0.05 -0.01 -0.02 0.08 0.01 45 1 -0.00 0.00 -0.00 -0.04 -0.04 -0.04 0.06 0.07 0.07 46 1 -0.00 0.01 0.00 0.08 -0.23 -0.02 -0.14 0.39 0.04 47 1 0.00 0.01 0.00 -0.13 -0.24 -0.16 0.22 0.41 0.28 48 1 0.01 -0.00 0.00 -0.21 0.00 -0.13 0.34 0.00 0.22 49 1 0.00 -0.01 -0.00 -0.01 -0.08 -0.03 0.01 0.14 0.05 50 6 -0.00 0.00 -0.00 -0.05 0.07 0.02 -0.02 0.03 0.01 51 6 0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.00 -0.03 0.01 52 6 -0.00 -0.00 0.00 0.05 0.06 -0.05 0.02 0.03 -0.03 53 6 0.00 0.00 -0.00 -0.04 0.05 0.02 -0.02 0.02 0.01 54 6 -0.00 0.00 0.00 -0.06 -0.04 0.06 -0.03 -0.02 0.03 55 6 -0.00 -0.00 0.00 0.05 -0.01 -0.03 0.02 -0.00 -0.02 56 1 -0.01 -0.01 -0.01 0.04 -0.08 -0.01 0.02 -0.04 -0.01 57 1 -0.00 0.00 0.00 0.24 -0.01 -0.18 0.11 -0.00 -0.09 58 1 -0.00 0.00 -0.00 0.21 -0.31 -0.10 0.10 -0.14 -0.05 59 1 0.00 0.01 -0.00 -0.03 -0.29 0.10 -0.01 -0.13 0.04 60 1 0.01 0.00 -0.01 0.07 -0.06 -0.04 0.03 -0.03 -0.02 130 131 132 A A A Frequencies -- 1472.2215 1484.2732 1487.0666 Red. masses -- 2.0696 2.1495 1.0395 Frc consts -- 2.6429 2.7900 1.3544 IR Inten -- 15.2675 8.0204 6.0870 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.03 -0.02 0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.03 10 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.15 0.41 0.24 11 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.23 -0.40 -0.18 12 1 0.01 0.00 0.01 0.00 0.00 -0.00 0.55 0.01 0.45 13 1 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.03 0.02 14 1 0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.03 -0.02 15 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.08 0.08 -0.10 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.04 -0.07 0.05 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.12 0.07 -0.03 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.06 0.08 -0.08 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.12 -0.07 0.03 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.11 0.02 0.01 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.03 -0.19 0.15 -0.00 -0.00 -0.00 23 1 0.01 -0.00 0.00 0.38 -0.03 0.12 -0.00 0.00 -0.00 24 1 0.01 -0.01 0.01 0.29 -0.39 0.41 -0.00 0.00 -0.00 25 1 -0.00 -0.01 0.01 -0.15 -0.33 0.24 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 0.14 -0.07 0.09 -0.00 0.00 0.00 27 1 0.00 -0.01 0.00 -0.20 -0.04 -0.02 0.00 -0.00 0.00 28 6 -0.05 -0.08 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.02 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 6 0.01 -0.04 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.04 -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 32 6 -0.02 0.03 0.10 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 6 0.03 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 0.05 0.12 0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 35 1 0.14 0.09 -0.26 -0.00 -0.00 0.01 -0.00 0.00 0.00 36 1 0.21 0.36 -0.09 -0.01 -0.01 0.00 -0.00 -0.00 0.00 37 1 0.06 0.25 0.20 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 38 1 0.06 0.08 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 0.01 0.01 0.01 0.00 0.00 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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 43 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 47 1 -0.02 -0.04 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 6 0.06 -0.09 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 51 6 0.00 0.07 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 6 -0.06 -0.07 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 0.04 -0.06 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 54 6 0.07 0.05 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 -0.06 0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.04 0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 57 1 -0.27 0.02 0.21 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 -0.25 0.36 0.11 0.00 -0.01 -0.00 0.00 -0.00 -0.00 59 1 0.03 0.33 -0.11 -0.00 -0.01 0.00 0.00 -0.00 0.00 60 1 -0.10 0.06 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 1498.4925 1519.0987 1521.2910 Red. masses -- 1.0461 1.0887 1.9647 Frc consts -- 1.3839 1.4803 2.6790 IR Inten -- 2.0113 3.5346 6.6256 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 -0.01 -0.01 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 8 6 -0.01 -0.03 0.01 0.05 0.01 -0.06 -0.00 -0.00 0.00 9 6 0.03 0.00 -0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 10 1 -0.03 -0.08 0.58 -0.01 -0.06 0.30 0.00 0.00 -0.02 11 1 -0.56 -0.10 0.13 -0.29 -0.07 0.06 0.02 0.00 -0.00 12 1 0.12 0.23 -0.15 0.07 0.12 -0.08 -0.01 -0.01 0.00 13 1 -0.00 0.12 -0.31 -0.02 -0.06 0.62 0.00 0.00 -0.04 14 1 0.30 0.13 -0.06 -0.60 -0.07 0.14 0.03 0.00 -0.01 15 1 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 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 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 33 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 35 1 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 39 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.07 0.03 40 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.12 0.03 41 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.02 -0.07 42 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.05 0.03 43 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.11 0.03 44 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.01 -0.07 45 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.44 -0.12 0.24 46 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.23 -0.35 0.03 47 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.06 0.03 48 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.36 -0.11 0.19 49 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.24 -0.38 0.03 50 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 51 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 52 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 53 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 54 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 55 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 56 1 0.00 -0.00 0.00 0.01 0.03 -0.02 0.04 0.13 -0.07 57 1 0.01 0.00 -0.00 0.02 0.01 -0.02 0.09 0.03 -0.08 58 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 59 1 0.00 -0.00 0.00 0.01 0.02 -0.01 0.04 0.10 -0.06 60 1 0.00 -0.00 -0.00 0.02 0.01 -0.02 0.10 0.03 -0.09 136 137 138 A A A Frequencies -- 1522.0738 1523.3999 1532.4311 Red. masses -- 1.9623 1.9249 2.1971 Frc consts -- 2.6784 2.6320 3.0399 IR Inten -- 6.6767 8.2258 11.6126 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 0.03 0.02 -0.01 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.00 11 1 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 13 1 -0.00 -0.00 0.02 0.00 0.00 -0.06 0.00 -0.00 0.00 14 1 -0.02 -0.00 0.00 0.06 0.00 -0.01 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.07 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.02 0.05 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.12 -0.09 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.06 0.03 20 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.00 0.04 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.07 22 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.26 -0.27 0.16 23 1 0.02 0.00 0.00 0.00 -0.00 0.00 -0.48 -0.08 -0.06 24 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 -0.03 -0.01 25 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.29 -0.32 0.20 26 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.47 -0.10 -0.04 27 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 28 6 -0.02 0.04 0.10 0.00 -0.00 -0.01 -0.00 0.00 0.00 29 6 0.06 0.05 -0.10 -0.00 -0.00 0.01 0.00 0.00 -0.00 30 6 -0.04 -0.11 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.06 0.05 -0.10 -0.00 -0.00 0.01 0.00 0.00 -0.00 33 6 -0.03 -0.11 -0.06 0.00 0.01 0.00 -0.00 -0.00 -0.00 34 1 0.02 0.30 0.38 0.00 -0.02 -0.02 0.00 0.01 0.01 35 1 -0.16 -0.02 0.42 0.01 0.00 -0.03 -0.01 -0.00 0.02 36 1 -0.03 0.02 0.10 0.00 0.00 -0.01 -0.00 0.00 0.00 37 1 0.01 0.27 0.34 -0.00 -0.02 -0.02 0.00 0.01 0.01 38 1 -0.19 -0.03 0.48 0.01 0.00 -0.03 -0.01 -0.00 0.02 39 6 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 40 6 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 41 6 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.00 0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 45 1 0.02 -0.01 0.01 -0.13 0.04 -0.07 0.00 -0.00 0.00 46 1 0.01 -0.01 0.00 -0.07 0.10 -0.01 0.00 -0.00 0.00 47 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 48 1 0.01 -0.00 0.01 -0.11 0.03 -0.06 0.00 -0.00 0.00 49 1 0.01 -0.01 0.00 -0.07 0.11 -0.01 0.00 -0.00 -0.00 50 6 0.00 0.00 -0.00 0.06 0.06 -0.06 0.00 0.00 -0.00 51 6 -0.01 0.00 0.01 -0.09 0.03 0.07 -0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.01 -0.12 0.03 -0.00 -0.00 0.00 53 6 0.00 0.00 -0.00 0.05 0.04 -0.05 0.00 0.00 -0.00 54 6 -0.01 0.00 0.01 -0.10 0.03 0.07 -0.00 0.00 0.00 55 6 0.00 -0.01 0.00 0.00 -0.12 0.03 -0.00 -0.00 0.00 56 1 0.01 0.04 -0.03 0.15 0.43 -0.22 0.00 0.00 -0.00 57 1 0.02 0.01 -0.02 0.31 0.10 -0.27 0.00 0.00 -0.00 58 1 0.00 0.01 -0.00 0.05 0.07 -0.06 0.00 0.00 -0.00 59 1 0.01 0.03 -0.02 0.13 0.35 -0.19 0.00 0.00 -0.00 60 1 0.03 0.01 -0.02 0.34 0.10 -0.30 0.00 0.00 -0.00 139 140 141 A A A Frequencies -- 1610.1297 1611.1535 1613.0201 Red. masses -- 4.9168 4.8280 4.8932 Frc consts -- 7.5102 7.3840 7.5010 IR Inten -- 0.7081 1.3822 0.5015 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 2 8 0.01 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 16 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 18 6 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 21 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 22 1 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 23 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 24 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 25 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 26 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 27 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.01 0.03 -0.01 -0.08 -0.14 0.02 -0.08 -0.13 0.03 29 6 -0.01 -0.01 0.02 0.07 0.08 -0.08 0.07 0.07 -0.08 30 6 0.01 0.03 -0.00 -0.07 -0.15 -0.02 -0.06 -0.13 -0.01 31 6 -0.03 -0.05 0.01 0.13 0.23 -0.05 0.12 0.20 -0.05 32 6 0.02 0.02 -0.02 -0.08 -0.11 0.05 -0.07 -0.10 0.06 33 6 -0.01 -0.03 -0.01 0.05 0.13 0.06 0.04 0.12 0.04 34 1 -0.00 0.03 0.04 0.01 -0.14 -0.23 0.01 -0.11 -0.20 35 1 -0.00 0.02 0.03 -0.00 -0.10 -0.12 0.00 -0.08 -0.12 36 1 0.04 0.07 -0.01 -0.20 -0.34 0.09 -0.18 -0.30 0.07 37 1 0.01 0.00 -0.03 -0.05 0.02 0.17 -0.05 0.01 0.15 38 1 0.01 -0.00 -0.05 -0.06 0.04 0.22 -0.06 0.03 0.21 39 6 -0.07 -0.18 -0.10 -0.02 -0.06 -0.03 0.01 0.02 0.01 40 6 -0.04 0.21 0.04 -0.01 0.06 0.01 0.00 -0.03 -0.01 41 6 -0.07 -0.13 -0.09 -0.03 -0.04 -0.03 0.01 0.02 0.01 42 6 0.12 0.28 0.17 0.04 0.08 0.05 -0.02 -0.03 -0.02 43 6 -0.00 -0.22 -0.08 -0.00 -0.06 -0.02 0.00 0.02 0.01 44 6 0.09 0.08 0.09 0.03 0.02 0.03 -0.01 -0.01 -0.01 45 1 -0.22 0.14 -0.09 -0.06 0.04 -0.03 0.02 -0.01 0.01 46 1 -0.21 0.16 -0.08 -0.06 0.04 -0.02 0.02 -0.01 0.01 47 1 -0.24 -0.37 -0.27 -0.07 -0.12 -0.08 0.03 0.05 0.03 48 1 0.05 -0.17 -0.02 0.03 -0.05 -0.00 -0.02 0.02 -0.00 49 1 0.21 -0.28 0.05 0.07 -0.09 0.02 -0.03 0.03 -0.01 50 6 0.04 -0.05 -0.02 -0.09 0.10 0.04 0.11 -0.13 -0.05 51 6 -0.05 0.01 0.04 0.11 -0.03 -0.08 -0.14 0.04 0.10 52 6 0.03 -0.04 -0.01 -0.06 0.10 0.02 0.07 -0.12 -0.03 53 6 -0.06 0.08 0.03 0.13 -0.17 -0.06 -0.16 0.20 0.08 54 6 0.05 -0.03 -0.03 -0.10 0.07 0.06 0.13 -0.08 -0.08 55 6 -0.01 0.04 -0.00 0.03 -0.10 0.00 -0.04 0.11 0.00 56 1 -0.04 -0.06 0.05 0.09 0.13 -0.10 -0.11 -0.14 0.12 57 1 -0.04 -0.05 0.04 0.08 0.11 -0.09 -0.10 -0.13 0.11 58 1 0.08 -0.13 -0.04 -0.18 0.28 0.08 0.21 -0.33 -0.09 59 1 0.04 0.00 -0.04 -0.10 -0.01 0.08 0.12 0.01 -0.10 60 1 0.08 0.04 -0.07 -0.17 -0.08 0.16 0.21 0.10 -0.20 142 143 144 A A A Frequencies -- 1623.3562 1625.8066 1627.5092 Red. masses -- 5.4380 5.0027 5.0687 Frc consts -- 8.4435 7.7910 7.9102 IR Inten -- 0.9003 0.1966 0.5989 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 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.12 0.18 -0.20 -0.00 0.00 -0.00 0.01 -0.00 0.01 17 6 0.17 -0.06 0.10 0.00 -0.00 0.00 -0.01 0.00 -0.00 18 6 -0.04 0.15 -0.14 -0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.17 -0.21 0.23 0.00 -0.00 0.00 -0.01 0.01 -0.01 20 6 -0.16 0.09 -0.12 -0.00 0.00 -0.00 0.01 -0.00 0.00 21 6 -0.00 -0.17 0.14 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.26 0.18 -0.08 0.01 0.00 -0.00 -0.01 -0.00 0.00 23 1 0.21 0.15 -0.07 0.00 0.00 -0.00 -0.01 -0.00 0.00 24 1 -0.22 0.31 -0.32 -0.01 0.01 -0.01 0.01 -0.01 0.01 25 1 -0.22 -0.07 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 26 1 -0.27 -0.11 0.03 -0.01 -0.00 0.00 0.02 0.00 0.00 27 1 -0.14 -0.03 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 28 6 0.00 0.01 0.00 0.01 -0.00 -0.03 -0.02 0.03 0.10 29 6 -0.00 -0.01 -0.01 -0.02 0.00 0.06 0.06 -0.02 -0.20 30 6 0.00 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.11 0.18 31 6 -0.01 -0.01 -0.00 -0.01 0.00 0.03 0.03 -0.02 -0.10 32 6 0.00 0.01 0.01 0.02 -0.00 -0.06 -0.07 0.01 0.20 33 6 -0.00 -0.01 -0.01 -0.00 0.02 0.05 0.01 -0.09 -0.16 34 1 0.00 0.02 0.02 -0.02 -0.06 -0.04 0.05 0.20 0.14 35 1 0.01 0.01 -0.01 -0.04 -0.02 0.07 0.13 0.08 -0.24 36 1 0.01 0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 -0.11 37 1 -0.00 -0.02 -0.02 0.02 0.07 0.04 -0.06 -0.23 -0.16 38 1 -0.00 -0.01 -0.00 0.04 0.03 -0.08 -0.13 -0.10 0.24 39 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.09 -0.05 0.04 40 6 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.11 0.12 -0.03 41 6 0.01 0.00 0.01 0.03 -0.01 0.02 0.18 -0.06 0.10 42 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.10 0.03 -0.05 43 6 0.00 0.01 0.00 0.02 -0.02 0.01 0.13 -0.14 0.04 44 6 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 -0.18 0.08 -0.09 45 1 0.01 -0.01 0.01 0.04 -0.00 0.03 0.25 -0.00 0.17 46 1 0.01 -0.00 0.00 -0.01 0.04 0.01 -0.06 0.26 0.05 47 1 0.01 0.02 0.01 -0.01 0.02 0.00 -0.06 0.13 0.01 48 1 -0.01 0.01 -0.00 -0.04 0.01 -0.03 -0.24 0.02 -0.15 49 1 -0.01 0.01 -0.00 0.00 -0.03 -0.01 0.03 -0.19 -0.04 50 6 -0.00 0.00 0.00 0.06 0.10 -0.08 0.00 0.01 -0.00 51 6 0.01 0.00 -0.01 -0.15 -0.11 0.15 -0.01 -0.01 0.01 52 6 -0.00 -0.00 0.00 0.09 0.24 -0.14 0.00 0.02 -0.01 53 6 0.01 -0.00 -0.00 -0.05 -0.13 0.07 0.00 -0.02 0.00 54 6 -0.01 0.00 0.01 0.18 0.12 -0.17 0.01 0.01 -0.01 55 6 0.00 0.00 -0.00 -0.11 -0.22 0.14 -0.01 -0.02 0.01 56 1 0.00 -0.00 -0.00 0.04 0.40 -0.13 0.01 0.03 -0.01 57 1 0.01 0.00 -0.01 -0.30 0.06 0.21 -0.02 0.01 0.02 58 1 -0.00 0.01 0.00 -0.14 -0.02 0.12 -0.02 0.01 0.01 59 1 -0.00 0.01 0.00 -0.05 -0.36 0.13 -0.01 -0.03 0.02 60 1 -0.01 -0.00 0.01 0.24 -0.06 -0.18 0.01 -0.01 -0.00 145 146 147 A A A Frequencies -- 1627.8987 1644.9748 1743.0624 Red. masses -- 5.0761 5.3942 11.4148 Frc consts -- 7.9256 8.6000 20.4336 IR Inten -- 0.7467 10.4740 244.6587 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 0.01 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 6 -0.00 -0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.01 0.01 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.08 5 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.48 -0.25 0.56 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.30 0.19 -0.34 7 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.03 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.02 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.02 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.11 -0.04 14 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.10 -0.00 15 1 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.23 -0.15 -0.12 16 6 0.00 -0.00 0.00 -0.18 -0.11 0.05 -0.01 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.29 0.09 -0.00 0.01 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.20 -0.17 0.09 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.12 0.06 -0.02 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.26 -0.08 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.20 0.19 -0.11 0.01 0.01 -0.01 22 1 -0.00 -0.00 0.00 -0.14 -0.30 0.21 -0.01 -0.01 0.02 23 1 -0.01 -0.00 0.00 0.31 -0.02 0.10 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 0.12 0.08 -0.04 0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.10 0.26 -0.20 -0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.42 0.01 -0.13 -0.02 0.00 0.00 27 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.05 0.11 0.00 28 6 -0.02 0.03 0.09 -0.00 0.00 0.00 -0.01 0.00 0.00 29 6 0.06 -0.02 -0.18 0.00 -0.00 -0.01 0.00 -0.00 -0.01 30 6 -0.01 0.10 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.02 -0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.06 0.01 0.18 -0.00 -0.00 0.01 -0.00 0.00 0.01 33 6 0.01 -0.09 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.01 34 1 0.05 0.19 0.13 0.00 0.01 0.00 0.00 0.01 0.01 35 1 0.11 0.07 -0.22 0.00 0.00 -0.01 0.01 0.00 -0.01 36 1 0.01 -0.05 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.01 37 1 -0.05 -0.21 -0.15 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 38 1 -0.13 -0.09 0.23 -0.01 -0.00 0.01 -0.02 -0.00 0.00 39 6 -0.09 0.04 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 40 6 0.12 -0.11 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 -0.18 0.05 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 42 6 0.10 -0.02 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 6 -0.13 0.13 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 0.18 -0.07 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.27 0.01 -0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.06 -0.25 -0.05 -0.00 0.01 0.00 -0.00 0.00 0.00 47 1 0.05 -0.14 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 0.25 -0.02 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 49 1 -0.03 0.19 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.00 50 6 0.01 0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 51 6 -0.04 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 52 6 0.02 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 54 6 0.04 0.03 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 55 6 -0.03 -0.05 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.00 56 1 0.01 0.10 -0.03 0.00 0.00 -0.00 0.01 0.03 -0.01 57 1 -0.07 0.01 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 58 1 -0.03 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.01 -0.09 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.00 60 1 0.06 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 148 149 150 A A A Frequencies -- 3018.8305 3031.3364 3046.7487 Red. masses -- 1.0845 1.0348 1.0577 Frc consts -- 5.8234 5.6024 5.7850 IR Inten -- 20.9228 22.3994 14.5145 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.01 -0.08 -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 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.05 9 6 -0.00 -0.00 0.00 -0.01 -0.05 0.01 0.01 -0.00 -0.01 10 1 0.00 0.00 0.00 0.57 0.13 0.06 -0.05 -0.01 -0.01 11 1 -0.00 0.00 -0.00 -0.16 0.11 -0.53 0.02 -0.01 0.05 12 1 -0.00 0.00 0.00 -0.31 0.33 0.37 -0.07 0.07 0.08 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.66 0.16 0.09 14 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.22 0.16 -0.66 15 1 0.02 0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.16 0.11 0.97 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 50 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 55 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 151 152 153 A A A Frequencies -- 3077.0177 3094.7900 3104.9993 Red. masses -- 1.1063 1.1004 1.1055 Frc consts -- 6.1716 6.2094 6.2796 IR Inten -- 0.8284 29.6489 38.4924 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.04 -0.00 -0.03 9 6 0.04 -0.00 0.03 0.06 -0.02 -0.07 -0.05 -0.00 -0.05 10 1 -0.39 -0.09 -0.04 -0.42 -0.11 -0.06 0.53 0.13 0.05 11 1 -0.10 0.08 -0.36 0.12 -0.08 0.35 0.17 -0.13 0.58 12 1 -0.01 0.03 0.04 -0.42 0.46 0.49 -0.04 0.03 0.02 13 1 0.57 0.15 0.06 -0.16 -0.04 -0.02 0.37 0.10 0.04 14 1 0.16 -0.14 0.53 0.02 -0.01 0.05 0.11 -0.10 0.36 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 60 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 154 155 156 A A A Frequencies -- 3148.3904 3149.4921 3156.3891 Red. masses -- 1.0862 1.0863 1.0852 Frc consts -- 6.3439 6.3489 6.3700 IR Inten -- 1.0914 14.0806 0.7434 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.02 0.04 -0.05 -0.01 -0.03 0.04 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.19 -0.47 0.64 0.13 0.33 -0.45 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.03 0.03 -0.00 -0.05 0.04 -0.00 -0.00 0.00 18 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 19 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 23 1 0.00 0.05 -0.04 0.00 0.09 -0.07 -0.00 -0.00 0.00 24 1 -0.09 -0.05 0.02 -0.14 -0.08 0.03 0.00 0.00 -0.00 25 1 0.20 -0.07 0.11 0.30 -0.11 0.17 0.00 -0.00 0.00 26 1 0.01 0.39 -0.33 0.01 0.53 -0.45 0.00 0.00 -0.00 27 1 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 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 -0.04 -0.01 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.01 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.03 44 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 45 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.26 0.09 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.41 -0.20 -0.33 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.43 -0.35 0.16 48 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.49 0.16 49 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 50 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 52 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 56 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.00 0.00 0.00 57 1 0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 58 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 157 158 159 A A A Frequencies -- 3159.6269 3161.1972 3162.5926 Red. masses -- 1.0868 1.0857 1.0858 Frc consts -- 6.3925 6.3925 6.3989 IR Inten -- 0.4655 0.8918 0.1340 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.04 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.05 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.13 -0.05 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.02 0.54 -0.45 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.49 -0.27 0.10 0.01 0.00 -0.00 0.00 0.00 -0.00 25 1 0.16 -0.06 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.01 -0.25 0.22 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -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 -0.01 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.01 0.02 0.05 -0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 -0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.10 -0.11 0.12 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 0.24 0.62 0.20 0.02 0.05 0.02 36 1 0.00 -0.00 -0.00 0.10 -0.19 -0.54 0.01 -0.02 -0.05 37 1 -0.00 -0.00 0.00 -0.17 -0.19 0.21 -0.02 -0.02 0.02 38 1 0.00 0.00 0.00 0.04 0.10 0.03 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 52 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.03 54 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.00 55 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 56 1 -0.00 0.00 0.00 -0.03 0.01 0.02 0.12 -0.06 -0.07 57 1 0.00 -0.00 0.00 0.01 -0.05 0.00 -0.12 0.54 -0.05 58 1 0.00 0.00 -0.00 0.03 0.03 -0.03 -0.36 -0.37 0.38 59 1 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.36 -0.19 -0.25 60 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.10 -0.01 160 161 162 A A A Frequencies -- 3164.7835 3169.9624 3171.7310 Red. masses -- 1.0883 1.0916 1.0884 Frc consts -- 6.4222 6.4625 6.4513 IR Inten -- 7.5562 21.6052 5.3050 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 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.03 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 -0.13 0.05 -0.07 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.01 -0.43 0.36 0.00 0.01 -0.01 24 1 -0.00 -0.00 0.00 -0.28 -0.15 0.05 0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.56 -0.20 0.32 -0.01 0.01 -0.01 26 1 -0.00 -0.00 0.00 -0.01 -0.24 0.20 0.00 0.01 -0.01 27 1 -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 0.01 0.02 0.01 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.12 0.13 35 1 0.00 0.00 0.00 0.01 0.01 0.00 0.19 0.47 0.15 36 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.05 0.08 0.25 37 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.35 0.38 -0.42 38 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.11 -0.29 -0.09 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 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 0.00 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.00 -0.42 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.41 0.20 0.33 0.00 0.00 0.00 0.01 0.00 0.00 47 1 0.10 -0.09 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.01 0.64 0.21 0.00 0.00 0.00 -0.00 0.01 0.00 49 1 -0.07 -0.04 -0.06 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 -0.01 0.01 0.01 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 55 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 56 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.04 0.04 57 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.15 0.01 58 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.03 59 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.07 -0.09 60 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 163 164 165 A A A Frequencies -- 3172.6034 3175.4543 3181.8084 Red. masses -- 1.0893 1.0916 1.0920 Frc consts -- 6.4601 6.4854 6.5134 IR Inten -- 12.6222 19.5609 15.1843 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 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.01 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.02 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 27 1 -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 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.01 30 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.05 32 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 34 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.14 -0.16 0.17 35 1 0.05 0.14 0.04 -0.00 -0.01 -0.00 0.09 0.22 0.07 36 1 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.11 0.21 0.61 37 1 0.09 0.10 -0.11 -0.00 -0.01 0.01 -0.15 -0.16 0.17 38 1 -0.03 -0.08 -0.02 0.00 0.00 0.00 0.20 0.49 0.15 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 -0.03 -0.01 -0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 0.04 -0.03 0.01 0.00 -0.00 0.00 43 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 44 6 0.00 -0.00 -0.00 0.00 -0.06 -0.02 -0.00 0.00 0.00 45 1 -0.00 0.00 0.00 -0.00 0.67 0.23 -0.00 -0.01 -0.00 46 1 0.00 0.00 -0.00 0.14 0.06 0.11 -0.01 -0.01 -0.01 47 1 0.00 -0.00 0.00 -0.40 0.32 -0.15 -0.01 0.01 -0.00 48 1 -0.00 0.00 0.00 -0.00 0.39 0.13 0.00 0.01 0.00 49 1 -0.00 -0.00 0.00 -0.05 -0.03 -0.04 -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 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 0.04 -0.02 -0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 53 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 54 6 0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 55 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 56 1 0.18 -0.09 -0.10 0.00 -0.00 -0.00 -0.09 0.05 0.05 57 1 -0.13 0.62 -0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.00 58 1 0.05 0.05 -0.05 0.00 0.00 -0.00 -0.06 -0.07 0.07 59 1 -0.50 0.27 0.34 -0.00 0.00 0.00 -0.07 0.04 0.05 60 1 0.04 -0.16 0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 166 167 168 A A A Frequencies -- 3182.8422 3183.7535 3183.9194 Red. masses -- 1.0958 1.0940 1.0960 Frc consts -- 6.5404 6.5338 6.5461 IR Inten -- 32.1839 13.8494 17.5715 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 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.01 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.04 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.05 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.18 -0.07 0.10 0.00 -0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.23 -0.19 0.00 0.01 -0.01 -0.00 -0.01 0.01 24 1 0.62 0.34 -0.13 0.02 0.01 -0.00 -0.04 -0.02 0.01 25 1 0.46 -0.17 0.26 0.01 -0.00 0.01 -0.03 0.01 -0.02 26 1 -0.01 -0.13 0.11 -0.00 -0.00 0.00 0.00 0.01 -0.01 27 1 -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 0.01 0.00 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 32 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 0.01 0.01 -0.01 -0.02 -0.03 0.03 -0.00 -0.00 0.00 35 1 -0.00 -0.01 -0.00 -0.03 -0.08 -0.03 0.01 0.04 0.01 36 1 0.01 -0.01 -0.04 0.02 -0.04 -0.11 -0.01 0.02 0.06 37 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 38 1 -0.01 -0.03 -0.01 -0.04 -0.10 -0.03 0.02 0.05 0.02 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 0.01 0.00 0.00 0.02 0.01 42 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.01 43 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 44 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.01 45 1 -0.00 0.02 0.01 -0.00 0.17 0.06 -0.00 0.42 0.14 46 1 0.02 0.01 0.02 0.15 0.08 0.12 0.39 0.19 0.31 47 1 0.02 -0.02 0.01 0.16 -0.13 0.06 0.41 -0.33 0.15 48 1 -0.00 -0.01 -0.00 -0.00 -0.10 -0.03 -0.00 -0.25 -0.08 49 1 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.03 0.04 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 0.02 -0.00 0.00 -0.01 0.00 52 6 -0.00 0.00 0.00 0.03 -0.02 -0.02 -0.01 0.01 0.01 53 6 -0.00 -0.00 0.00 0.03 0.03 -0.03 -0.01 -0.01 0.01 54 6 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 55 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 56 1 0.02 -0.01 -0.01 -0.27 0.14 0.16 0.11 -0.05 -0.06 57 1 -0.00 0.01 -0.00 0.06 -0.26 0.02 -0.02 0.10 -0.01 58 1 0.02 0.02 -0.02 -0.36 -0.38 0.39 0.14 0.14 -0.15 59 1 0.02 -0.01 -0.01 -0.31 0.17 0.21 0.12 -0.07 -0.08 60 1 -0.00 0.01 -0.00 0.05 -0.19 0.02 -0.02 0.08 -0.01 169 170 171 A A A Frequencies -- 3190.4014 3192.2945 3195.9069 Red. masses -- 1.0933 1.0957 1.0931 Frc consts -- 6.5565 6.5787 6.5780 IR Inten -- 0.5431 12.6218 7.4631 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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.02 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.02 -0.01 0.01 0.04 -0.01 0.02 0.02 -0.01 0.01 23 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 24 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -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 -0.01 -0.04 -0.01 -0.02 -0.04 -0.02 -0.00 -0.01 -0.00 30 6 -0.01 -0.02 0.02 -0.02 -0.02 0.03 -0.01 -0.01 0.01 31 6 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 0.00 0.01 32 6 -0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.02 0.01 33 6 -0.02 -0.03 0.03 0.01 0.01 -0.01 0.03 0.04 -0.04 34 1 0.29 0.32 -0.35 -0.09 -0.10 0.11 -0.37 -0.41 0.45 35 1 0.06 0.15 0.05 -0.07 -0.17 -0.05 -0.09 -0.23 -0.08 36 1 0.01 -0.03 -0.07 0.05 -0.10 -0.29 0.03 -0.05 -0.14 37 1 0.17 0.18 -0.20 0.24 0.27 -0.29 0.07 0.08 -0.09 38 1 0.17 0.44 0.14 0.19 0.49 0.16 0.04 0.09 0.03 39 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 52 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 54 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 55 6 -0.03 0.02 0.02 0.03 -0.02 -0.02 -0.04 0.02 0.02 56 1 0.35 -0.18 -0.21 -0.39 0.20 0.23 0.44 -0.22 -0.26 57 1 0.06 -0.26 0.02 -0.05 0.23 -0.02 0.04 -0.19 0.02 58 1 -0.10 -0.10 0.11 0.07 0.07 -0.08 -0.05 -0.05 0.05 59 1 -0.06 0.03 0.04 0.04 -0.02 -0.03 -0.02 0.01 0.01 60 1 0.02 -0.07 0.01 -0.01 0.05 -0.00 0.01 -0.06 0.01 172 173 174 A A A Frequencies -- 3197.6507 3201.1509 3215.2475 Red. masses -- 1.0922 1.0923 1.0910 Frc consts -- 6.5800 6.5951 6.6454 IR Inten -- 5.1728 6.3273 4.7624 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 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.07 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.79 -0.28 0.44 -0.00 0.00 -0.00 0.01 -0.00 0.00 23 1 -0.01 -0.22 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.10 -0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.05 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.05 41 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 48 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 0.05 49 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.72 0.35 0.57 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 0.02 -0.08 0.01 0.00 -0.00 0.00 52 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 53 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 55 6 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 0.03 -0.02 -0.02 0.00 -0.00 -0.00 57 1 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.00 -0.00 0.00 58 1 0.00 0.00 -0.00 -0.05 -0.06 0.06 -0.00 -0.00 0.00 59 1 -0.00 0.00 0.00 -0.22 0.11 0.15 -0.00 0.00 0.00 60 1 -0.00 0.00 -0.00 -0.21 0.92 -0.09 -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 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 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 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Molecular mass: 454.16978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12154.210022 15875.633159 18665.670762 X 0.999842 -0.017625 -0.002436 Y 0.017627 0.999844 0.000921 Z 0.002419 -0.000963 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00713 0.00546 0.00464 Rotational constants (GHZ): 0.14849 0.11368 0.09669 Zero-point vibrational energy 1271773.4 (Joules/Mol) 303.96114 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.77 38.90 44.54 52.16 53.72 (Kelvin) 60.98 72.67 79.19 88.12 95.45 104.35 127.69 146.96 166.07 180.94 200.29 220.04 274.69 295.82 309.48 316.34 327.33 344.90 360.49 374.77 379.82 402.63 443.81 484.53 544.01 563.78 581.21 588.63 595.69 601.81 627.97 657.40 662.34 718.72 743.56 779.65 786.63 875.80 911.47 913.60 914.81 915.61 969.63 991.48 1015.18 1020.46 1022.50 1027.87 1031.26 1033.49 1071.89 1090.76 1096.98 1109.91 1123.67 1133.40 1170.14 1192.42 1212.52 1226.75 1232.87 1242.52 1250.57 1286.14 1333.12 1340.74 1342.84 1357.72 1373.79 1396.35 1406.90 1420.36 1431.47 1432.65 1441.18 1447.57 1451.26 1456.31 1464.63 1465.44 1467.53 1468.29 1475.33 1491.44 1507.52 1508.28 1509.33 1513.26 1580.89 1582.13 1585.43 1586.37 1589.38 1595.69 1599.04 1603.75 1629.74 1664.01 1695.44 1700.25 1703.51 1705.46 1707.44 1731.09 1746.48 1749.46 1753.52 1777.30 1863.10 1865.69 1873.37 1875.78 1887.71 1911.69 1949.20 1955.93 1959.58 1966.05 1975.70 2000.27 2032.54 2054.68 2112.40 2113.55 2118.20 2135.54 2139.56 2156.00 2185.64 2188.80 2189.92 2191.83 2204.83 2316.62 2318.09 2320.78 2335.65 2339.17 2341.62 2342.18 2366.75 2507.88 4343.42 4361.42 4383.59 4427.14 4452.71 4467.40 4529.83 4531.42 4541.34 4546.00 4548.26 4550.27 4553.42 4560.87 4563.41 4564.67 4568.77 4577.91 4579.40 4580.71 4580.95 4590.28 4593.00 4598.20 4600.71 4605.74 4626.02 Zero-point correction= 0.484393 (Hartree/Particle) Thermal correction to Energy= 0.514201 Thermal correction to Enthalpy= 0.515145 Thermal correction to Gibbs Free Energy= 0.420557 Sum of electronic and zero-point Energies= -1688.273240 Sum of electronic and thermal Energies= -1688.243432 Sum of electronic and thermal Enthalpies= -1688.242487 Sum of electronic and thermal Free Energies= -1688.337075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 322.666 115.123 199.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.530 Vibrational 320.889 109.161 118.318 Vibration 1 0.593 1.986 7.014 Vibration 2 0.593 1.984 6.036 Vibration 3 0.594 1.984 5.767 Vibration 4 0.594 1.982 5.454 Vibration 5 0.594 1.982 5.396 Vibration 6 0.595 1.980 5.144 Vibration 7 0.595 1.977 4.798 Vibration 8 0.596 1.976 4.627 Vibration 9 0.597 1.973 4.417 Vibration 10 0.598 1.970 4.259 Vibration 11 0.599 1.967 4.084 Vibration 12 0.602 1.957 3.687 Vibration 13 0.604 1.947 3.413 Vibration 14 0.608 1.937 3.176 Vibration 15 0.611 1.927 3.010 Vibration 16 0.615 1.914 2.815 Vibration 17 0.619 1.899 2.635 Vibration 18 0.634 1.852 2.219 Vibration 19 0.640 1.832 2.082 Vibration 20 0.645 1.818 2.000 Vibration 21 0.647 1.811 1.960 Vibration 22 0.651 1.799 1.899 Vibration 23 0.657 1.780 1.805 Vibration 24 0.663 1.762 1.727 Vibration 25 0.669 1.745 1.659 Vibration 26 0.671 1.739 1.635 Vibration 27 0.680 1.711 1.535 Vibration 28 0.698 1.658 1.371 Vibration 29 0.717 1.602 1.227 Vibration 30 0.748 1.517 1.047 Vibration 31 0.759 1.488 0.993 Vibration 32 0.769 1.462 0.948 Vibration 33 0.773 1.450 0.930 Vibration 34 0.778 1.440 0.913 Vibration 35 0.781 1.431 0.898 Vibration 36 0.797 1.391 0.838 Vibration 37 0.815 1.346 0.775 Vibration 38 0.818 1.338 0.765 Vibration 39 0.855 1.251 0.659 Vibration 40 0.872 1.213 0.617 Vibration 41 0.897 1.157 0.561 Vibration 42 0.902 1.147 0.551 Vibration 43 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.360713-193 -193.442839 -445.418596 Total V=0 0.230269D+30 29.362236 67.609046 Vib (Bot) 0.441351-209 -209.355216 -482.058200 Vib (Bot) 1 0.125399D+02 1.098295 2.528918 Vib (Bot) 2 0.765915D+01 0.884180 2.035901 Vib (Bot) 3 0.668839D+01 0.825322 1.900374 Vib (Bot) 4 0.570876D+01 0.756542 1.742002 Vib (Bot) 5 0.554279D+01 0.743728 1.712498 Vib (Bot) 6 0.488062D+01 0.688475 1.585272 Vib (Bot) 7 0.409291D+01 0.612032 1.409255 Vib (Bot) 8 0.375378D+01 0.574468 1.322762 Vib (Bot) 9 0.337117D+01 0.527780 1.215259 Vib (Bot) 10 0.311036D+01 0.492810 1.134738 Vib (Bot) 11 0.284276D+01 0.453741 1.044776 Vib (Bot) 12 0.231713D+01 0.364950 0.840328 Vib (Bot) 13 0.200840D+01 0.302849 0.697336 Vib (Bot) 14 0.177233D+01 0.248545 0.572295 Vib (Bot) 15 0.162272D+01 0.210244 0.484104 Vib (Bot) 16 0.146094D+01 0.164633 0.379081 Vib (Bot) 17 0.132470D+01 0.122118 0.281186 Vib (Bot) 18 0.104796D+01 0.020345 0.046847 Vib (Bot) 19 0.967700D+00 -0.014259 -0.032833 Vib (Bot) 20 0.921460D+00 -0.035524 -0.081796 Vib (Bot) 21 0.899704D+00 -0.045900 -0.105690 Vib (Bot) 22 0.866654D+00 -0.062154 -0.143115 Vib (Bot) 23 0.818062D+00 -0.087214 -0.200818 Vib (Bot) 24 0.778763D+00 -0.108595 -0.250049 Vib (Bot) 25 0.745499D+00 -0.127553 -0.293702 Vib (Bot) 26 0.734304D+00 -0.134124 -0.308833 Vib (Bot) 27 0.687087D+00 -0.162988 -0.375294 Vib (Bot) 28 0.613565D+00 -0.212139 -0.488469 Vib (Bot) 29 0.552497D+00 -0.257670 -0.593308 Vib (Bot) 30 0.478819D+00 -0.319828 -0.736432 Vib (Bot) 31 0.457559D+00 -0.339553 -0.781850 Vib (Bot) 32 0.439943D+00 -0.356604 -0.821111 Vib (Bot) 33 0.432731D+00 -0.363782 -0.837640 Vib (Bot) 34 0.426033D+00 -0.370556 -0.853238 Vib (Bot) 35 0.420338D+00 -0.376402 -0.866697 Vib (Bot) 36 0.397185D+00 -0.401007 -0.923353 Vib (Bot) 37 0.373197D+00 -0.428062 -0.985650 Vib (Bot) 38 0.369369D+00 -0.432539 -0.995959 Vib (Bot) 39 0.329145D+00 -0.482612 -1.111256 Vib (Bot) 40 0.313250D+00 -0.504109 -1.160754 Vib (Bot) 41 0.291856D+00 -0.534832 -1.231495 Vib (Bot) 42 0.287935D+00 -0.540706 -1.245021 Vib (Bot) 43 0.243102D+00 -0.614212 -1.414275 Vib (V=0) 0.281746D+14 13.449858 30.969443 Vib (V=0) 1 0.130499D+02 1.115607 2.568780 Vib (V=0) 2 0.817545D+01 0.912512 2.101136 Vib (V=0) 3 0.720706D+01 0.857758 1.975061 Vib (V=0) 4 0.623061D+01 0.794531 1.829475 Vib (V=0) 5 0.606530D+01 0.782852 1.802583 Vib (V=0) 6 0.540616D+01 0.732889 1.687539 Vib (V=0) 7 0.462333D+01 0.664955 1.531116 Vib (V=0) 8 0.428693D+01 0.632146 1.455571 Vib (V=0) 9 0.390804D+01 0.591959 1.363037 Vib (V=0) 10 0.365029D+01 0.562327 1.294807 Vib (V=0) 11 0.338640D+01 0.529738 1.219767 Vib (V=0) 12 0.287046D+01 0.457951 1.054472 Vib (V=0) 13 0.256970D+01 0.409882 0.943789 Vib (V=0) 14 0.234151D+01 0.369496 0.850796 Vib (V=0) 15 0.219800D+01 0.342029 0.787550 Vib (V=0) 16 0.204413D+01 0.310509 0.714975 Vib (V=0) 17 0.191592D+01 0.282377 0.650198 Vib (V=0) 18 0.166113D+01 0.220404 0.507498 Vib (V=0) 19 0.158924D+01 0.201189 0.463256 Vib (V=0) 20 0.154837D+01 0.189876 0.437206 Vib (V=0) 21 0.152930D+01 0.184494 0.424813 Vib (V=0) 22 0.150054D+01 0.176249 0.405828 Vib (V=0) 23 0.145876D+01 0.163984 0.377588 Vib (V=0) 24 0.142546D+01 0.153954 0.354493 Vib (V=0) 25 0.139765D+01 0.145397 0.334789 Vib (V=0) 26 0.138837D+01 0.142505 0.328131 Vib (V=0) 27 0.134976D+01 0.130256 0.299926 Vib (V=0) 28 0.129149D+01 0.111092 0.255799 Vib (V=0) 29 0.124515D+01 0.095223 0.219258 Vib (V=0) 30 0.119229D+01 0.076383 0.175877 Vib (V=0) 31 0.117776D+01 0.071057 0.163615 Vib (V=0) 32 0.116600D+01 0.066697 0.153575 Vib (V=0) 33 0.116125D+01 0.064927 0.149500 Vib (V=0) 34 0.115689D+01 0.063292 0.145735 Vib (V=0) 35 0.115321D+01 0.061909 0.142550 Vib (V=0) 36 0.113856D+01 0.056355 0.129762 Vib (V=0) 37 0.112392D+01 0.050735 0.116822 Vib (V=0) 38 0.112164D+01 0.049853 0.114790 Vib (V=0) 39 0.109861D+01 0.040844 0.094048 Vib (V=0) 40 0.109002D+01 0.037435 0.086198 Vib (V=0) 41 0.107895D+01 0.033000 0.075986 Vib (V=0) 42 0.107698D+01 0.032208 0.074161 Vib (V=0) 43 0.105597D+01 0.023650 0.054456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380436D+09 8.580281 19.756828 Rotational 0.214831D+08 7.332096 16.882776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000024541 0.000009186 0.000012556 2 8 -0.000022145 0.000003088 -0.000001687 3 6 0.000033883 -0.000002098 0.000022004 4 6 0.000003179 -0.000026007 -0.000019310 5 6 0.000004889 0.000036219 -0.000002705 6 8 -0.000001785 -0.000020008 0.000006772 7 8 0.000001655 -0.000004927 -0.000000154 8 6 0.000001563 0.000000234 0.000002370 9 6 0.000003239 -0.000002943 -0.000001720 10 1 -0.000000455 0.000001471 0.000000802 11 1 -0.000000326 0.000001361 0.000000932 12 1 -0.000000189 0.000002279 0.000000306 13 1 -0.000001368 0.000000529 -0.000000384 14 1 -0.000000403 -0.000000341 0.000000641 15 1 -0.000003641 0.000003777 0.000003626 16 6 -0.000010235 0.000002245 -0.000004287 17 6 0.000003748 -0.000000881 0.000002307 18 6 -0.000002553 0.000000377 -0.000000950 19 6 -0.000001082 0.000002303 -0.000001206 20 6 0.000002058 0.000001276 -0.000000337 21 6 0.000000528 -0.000002533 -0.000000110 22 1 0.000000607 0.000001108 0.000000101 23 1 0.000000290 0.000000327 -0.000000248 24 1 -0.000000330 0.000000121 -0.000000615 25 1 -0.000000877 0.000000755 0.000000154 26 1 -0.000001897 0.000000080 -0.000000163 27 1 -0.000003498 -0.000001878 -0.000002450 28 6 0.000002894 -0.000004538 0.000000631 29 6 0.000001745 -0.000002779 -0.000001697 30 6 0.000002387 0.000002514 -0.000001378 31 6 -0.000000544 0.000001439 0.000000387 32 6 -0.000001021 -0.000000998 0.000002953 33 6 0.000004343 -0.000002830 -0.000001463 34 1 -0.000000740 0.000000867 0.000001215 35 1 0.000000340 0.000000749 0.000000421 36 1 0.000001618 0.000000341 0.000000768 37 1 -0.000000092 0.000000300 -0.000000407 38 1 0.000000143 0.000000699 -0.000000541 39 6 0.000004888 -0.000002060 -0.000011873 40 6 -0.000003138 0.000000382 0.000005083 41 6 0.000002445 -0.000000486 -0.000000077 42 6 0.000003825 -0.000001264 -0.000002764 43 6 -0.000000302 0.000001010 0.000004404 44 6 -0.000001409 -0.000002388 -0.000002177 45 1 0.000000889 0.000000416 0.000002351 46 1 0.000000054 -0.000000498 0.000000284 47 1 0.000000294 -0.000000771 -0.000000443 48 1 -0.000001071 -0.000000853 -0.000001817 49 1 0.000002249 -0.000001097 -0.000002233 50 6 0.000001556 0.000006513 -0.000004484 51 6 -0.000000532 0.000002528 -0.000002990 52 6 0.000001092 -0.000001842 -0.000001552 53 6 -0.000000358 -0.000001975 0.000001493 54 6 -0.000003712 0.000000975 0.000001443 55 6 0.000002843 0.000000355 -0.000002470 56 1 -0.000002091 0.000001299 0.000000183 57 1 -0.000000307 0.000000272 0.000000521 58 1 -0.000000614 -0.000000470 0.000000134 59 1 0.000000037 -0.000000440 -0.000000092 60 1 0.000001976 -0.000000491 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036219 RMS 0.000006096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021206 RMS 0.000002565 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 --- 0.00141 0.00164 0.00234 0.00267 0.00278 Eigenvalues --- 0.00287 0.00374 0.00595 0.00691 0.01229 Eigenvalues --- 0.01280 0.01350 0.01441 0.01634 0.01657 Eigenvalues --- 0.01676 0.01693 0.01698 0.01701 0.01709 Eigenvalues --- 0.01720 0.01741 0.01927 0.01982 0.02013 Eigenvalues --- 0.02043 0.02073 0.02185 0.02304 0.02313 Eigenvalues --- 0.02327 0.02362 0.02407 0.02441 0.02465 Eigenvalues --- 0.02476 0.02556 0.02609 0.02674 0.02690 Eigenvalues --- 0.02754 0.02820 0.02824 0.02827 0.02861 Eigenvalues --- 0.02876 0.02889 0.02900 0.02909 0.03437 Eigenvalues --- 0.04082 0.04347 0.04489 0.04606 0.04706 Eigenvalues --- 0.05219 0.05647 0.06104 0.06218 0.06603 Eigenvalues --- 0.08015 0.09449 0.10206 0.10695 0.10897 Eigenvalues --- 0.10909 0.10938 0.10950 0.11427 0.11584 Eigenvalues --- 0.11613 0.11694 0.11850 0.11914 0.12070 Eigenvalues --- 0.12145 0.12209 0.12332 0.12340 0.12366 Eigenvalues --- 0.12374 0.12389 0.12741 0.12951 0.12967 Eigenvalues --- 0.13059 0.13341 0.14048 0.14535 0.15414 Eigenvalues --- 0.15728 0.16432 0.16539 0.17504 0.18428 Eigenvalues --- 0.19063 0.19093 0.19124 0.19171 0.19270 Eigenvalues --- 0.19304 0.19544 0.19563 0.19593 0.19610 Eigenvalues --- 0.20059 0.20850 0.21270 0.21955 0.22287 Eigenvalues --- 0.23452 0.23832 0.24151 0.24678 0.25791 Eigenvalues --- 0.25828 0.27002 0.27227 0.28170 0.28411 Eigenvalues --- 0.29002 0.29989 0.30647 0.32034 0.32890 Eigenvalues --- 0.32963 0.33340 0.33425 0.34255 0.35038 Eigenvalues --- 0.35111 0.35266 0.35277 0.35327 0.35384 Eigenvalues --- 0.35403 0.35430 0.35439 0.35447 0.35489 Eigenvalues --- 0.35615 0.35679 0.35700 0.35727 0.35802 Eigenvalues --- 0.35859 0.35958 0.36287 0.36391 0.36412 Eigenvalues --- 0.36944 0.37486 0.40086 0.40233 0.40592 Eigenvalues --- 0.40823 0.40824 0.40897 0.41113 0.41516 Eigenvalues --- 0.42662 0.45402 0.45447 0.45682 0.45809 Eigenvalues --- 0.45850 0.45921 0.46048 0.46162 0.50050 Eigenvalues --- 0.50116 0.50303 0.50553 0.82359 Angle between quadratic step and forces= 72.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066102 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11463 0.00000 0.00000 -0.00005 -0.00005 3.11457 R2 4.10563 0.00001 0.00000 0.00027 0.00027 4.10590 R3 3.47378 0.00000 0.00000 0.00000 0.00000 3.47379 R4 3.58847 -0.00001 0.00000 -0.00012 -0.00012 3.58834 R5 3.50142 0.00001 0.00000 0.00004 0.00004 3.50146 R6 2.76601 0.00002 0.00000 0.00015 0.00015 2.76616 R7 2.86060 0.00001 0.00000 0.00003 0.00003 2.86063 R8 2.85669 -0.00001 0.00000 -0.00004 -0.00004 2.85665 R9 2.06800 -0.00000 0.00000 -0.00002 -0.00002 2.06799 R10 2.77542 -0.00001 0.00000 -0.00007 -0.00007 2.77534 R11 2.04831 0.00000 0.00000 0.00001 0.00001 2.04832 R12 2.28831 0.00002 0.00000 0.00004 0.00004 2.28835 R13 2.58922 -0.00000 0.00000 0.00001 0.00001 2.58923 R14 2.72623 -0.00000 0.00000 -0.00001 -0.00001 2.72622 R15 2.86164 0.00000 0.00000 0.00001 0.00001 2.86165 R16 2.06263 -0.00000 0.00000 -0.00001 -0.00001 2.06263 R17 2.06305 0.00000 0.00000 0.00000 0.00000 2.06306 R18 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06321 0.00000 0.00000 0.00000 0.00000 2.06322 R20 2.06467 -0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.63864 0.00000 0.00000 0.00001 0.00001 2.63865 R22 2.62952 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R23 2.62282 -0.00000 0.00000 -0.00001 -0.00001 2.62280 R24 2.05064 -0.00000 0.00000 -0.00000 -0.00000 2.05063 R25 2.63140 -0.00000 0.00000 -0.00000 -0.00000 2.63140 R26 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R27 2.62509 -0.00000 0.00000 -0.00001 -0.00001 2.62508 R28 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R29 2.63146 -0.00000 0.00000 -0.00000 -0.00000 2.63146 R30 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R31 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R32 2.63867 -0.00000 0.00000 -0.00001 -0.00001 2.63866 R33 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R34 2.62448 -0.00000 0.00000 -0.00000 -0.00000 2.62448 R35 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R36 2.62800 -0.00000 0.00000 -0.00001 -0.00001 2.62799 R37 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R38 2.62730 -0.00000 0.00000 -0.00000 -0.00000 2.62730 R39 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R40 2.63029 -0.00000 0.00000 -0.00001 -0.00001 2.63028 R41 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R42 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R43 2.64351 0.00000 0.00000 0.00001 0.00001 2.64353 R44 2.64518 -0.00000 0.00000 -0.00001 -0.00001 2.64517 R45 2.63395 -0.00000 0.00000 -0.00002 -0.00002 2.63393 R46 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R47 2.62450 -0.00000 0.00000 0.00000 0.00000 2.62450 R48 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R49 2.63000 -0.00000 0.00000 -0.00001 -0.00001 2.62998 R50 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R51 2.62516 -0.00000 0.00000 -0.00000 -0.00000 2.62516 R52 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R53 2.04703 -0.00000 0.00000 -0.00001 -0.00001 2.04702 R54 2.64045 -0.00000 0.00000 0.00000 0.00000 2.64045 R55 2.64613 0.00000 0.00000 -0.00000 -0.00000 2.64612 R56 2.63048 -0.00000 0.00000 -0.00001 -0.00001 2.63047 R57 2.04328 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R58 2.62453 -0.00000 0.00000 -0.00001 -0.00001 2.62453 R59 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R60 2.63116 -0.00000 0.00000 -0.00001 -0.00001 2.63115 R61 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R62 2.62428 -0.00000 0.00000 -0.00000 -0.00000 2.62427 R63 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R64 2.04485 -0.00000 0.00000 -0.00001 -0.00001 2.04484 A1 1.25849 0.00000 0.00000 -0.00001 -0.00001 1.25848 A2 2.10379 -0.00000 0.00000 -0.00003 -0.00003 2.10376 A3 1.57266 -0.00000 0.00000 0.00006 0.00006 1.57272 A4 2.16987 0.00000 0.00000 0.00002 0.00002 2.16989 A5 1.65366 -0.00001 0.00000 -0.00017 -0.00017 1.65349 A6 2.82967 0.00000 0.00000 0.00005 0.00005 2.82972 A7 1.60139 0.00000 0.00000 -0.00001 -0.00001 1.60139 A8 1.67362 0.00001 0.00000 0.00009 0.00009 1.67372 A9 1.98080 -0.00000 0.00000 -0.00003 -0.00003 1.98077 A10 1.69476 -0.00000 0.00000 0.00004 0.00004 1.69480 A11 1.83124 -0.00000 0.00000 0.00007 0.00007 1.83131 A12 1.75286 -0.00000 0.00000 0.00001 0.00001 1.75287 A13 1.94474 -0.00000 0.00000 -0.00006 -0.00006 1.94468 A14 1.84657 -0.00000 0.00000 -0.00008 -0.00008 1.84649 A15 2.12407 0.00000 0.00000 0.00004 0.00004 2.12411 A16 1.90189 -0.00000 0.00000 0.00003 0.00003 1.90192 A17 1.87479 0.00000 0.00000 0.00004 0.00004 1.87483 A18 1.43196 0.00000 0.00000 -0.00001 -0.00001 1.43195 A19 2.03641 0.00000 0.00000 0.00023 0.00023 2.03664 A20 1.92454 -0.00000 0.00000 -0.00020 -0.00020 1.92433 A21 2.10482 -0.00000 0.00000 0.00006 0.00006 2.10488 A22 1.97624 -0.00000 0.00000 -0.00014 -0.00014 1.97611 A23 1.93684 0.00000 0.00000 0.00003 0.00003 1.93687 A24 2.22267 -0.00000 0.00000 -0.00001 -0.00001 2.22266 A25 1.93027 0.00001 0.00000 0.00005 0.00005 1.93031 A26 2.12911 -0.00001 0.00000 -0.00004 -0.00004 2.12907 A27 2.01890 0.00000 0.00000 0.00000 0.00000 2.01890 A28 1.88117 -0.00000 0.00000 -0.00002 -0.00002 1.88115 A29 1.89954 0.00000 0.00000 0.00001 0.00001 1.89955 A30 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A31 1.95095 0.00000 0.00000 0.00001 0.00001 1.95097 A32 1.95299 0.00000 0.00000 0.00001 0.00001 1.95300 A33 1.87806 -0.00000 0.00000 -0.00001 -0.00001 1.87805 A34 1.94013 -0.00000 0.00000 -0.00002 -0.00002 1.94011 A35 1.93859 -0.00000 0.00000 -0.00001 -0.00001 1.93858 A36 1.91554 0.00000 0.00000 0.00002 0.00002 1.91557 A37 1.89160 0.00000 0.00000 -0.00001 -0.00001 1.89159 A38 1.88741 0.00000 0.00000 0.00001 0.00001 1.88742 A39 1.88905 0.00000 0.00000 0.00001 0.00001 1.88906 A40 2.06998 -0.00000 0.00000 -0.00002 -0.00002 2.06996 A41 2.13760 0.00000 0.00000 0.00002 0.00002 2.13762 A42 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07408 A43 2.10767 -0.00000 0.00000 0.00000 0.00000 2.10767 A44 2.08875 -0.00000 0.00000 -0.00001 -0.00001 2.08874 A45 2.08672 0.00000 0.00000 0.00001 0.00001 2.08674 A46 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A47 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A48 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A49 2.08423 0.00000 0.00000 0.00000 0.00000 2.08424 A50 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A51 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10023 A52 2.10115 0.00000 0.00000 0.00000 0.00000 2.10115 A53 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A54 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08710 A55 2.10262 -0.00000 0.00000 -0.00000 -0.00000 2.10262 A56 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A57 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A58 2.04584 0.00000 0.00000 0.00003 0.00003 2.04586 A59 2.15689 -0.00000 0.00000 -0.00002 -0.00002 2.15687 A60 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A61 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A62 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A63 2.08439 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3.14114 0.00000 0.00000 0.00003 0.00003 3.14116 D155 -3.13509 -0.00000 0.00000 -0.00008 -0.00008 -3.13517 D156 -0.01189 -0.00000 0.00000 -0.00007 -0.00007 -0.01196 D157 -0.03717 -0.00000 0.00000 -0.00000 -0.00000 -0.03717 D158 3.08603 0.00000 0.00000 0.00001 0.00001 3.08603 D159 0.02816 -0.00000 0.00000 -0.00001 -0.00001 0.02815 D160 -3.12423 0.00000 0.00000 0.00000 0.00000 -3.12423 D161 -3.11066 -0.00000 0.00000 -0.00003 -0.00003 -3.11068 D162 0.02014 -0.00000 0.00000 -0.00002 -0.00002 0.02012 D163 -0.02390 -0.00000 0.00000 0.00000 0.00000 -0.02390 D164 3.12632 -0.00000 0.00000 -0.00000 -0.00000 3.12631 D165 3.12857 -0.00000 0.00000 -0.00001 -0.00001 3.12856 D166 -0.00440 -0.00000 0.00000 -0.00001 -0.00001 -0.00441 D167 -0.01084 -0.00000 0.00000 0.00001 0.00001 -0.01084 D168 -3.13233 -0.00000 0.00000 0.00001 0.00001 -3.13232 D169 3.12213 0.00000 0.00000 0.00001 0.00001 3.12214 D170 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D171 0.04175 0.00000 0.00000 -0.00001 -0.00001 0.04175 D172 -3.08166 -0.00000 0.00000 -0.00001 -0.00001 -3.08167 D173 -3.11983 0.00000 0.00000 -0.00001 -0.00001 -3.11984 D174 0.03994 -0.00000 0.00000 -0.00002 -0.00002 0.03993 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-1.660697D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6482 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1728 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8382 -DE/DX = 0.0 ! ! R4 R(1,39) 1.8989 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8529 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4638 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5138 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5117 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4686 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0839 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2109 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4427 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5143 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0915 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0917 -DE/DX = 0.0 ! ! R18 R(9,10) 1.092 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R22 R(16,21) 1.3915 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3879 -DE/DX = 0.0 ! ! R24 R(17,26) 1.0851 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3925 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0838 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3891 -DE/DX = 0.0 ! ! R28 R(19,24) 1.0836 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3925 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0839 -DE/DX = 0.0 ! ! R31 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3963 -DE/DX = 0.0 ! ! R33 R(28,33) 1.3957 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3888 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0826 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3907 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0832 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3903 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0835 -DE/DX = 0.0 ! ! R40 R(32,33) 1.3919 -DE/DX = 0.0 ! ! R41 R(32,35) 1.0838 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0816 -DE/DX = 0.0 ! ! R43 R(39,40) 1.3989 -DE/DX = 0.0 ! ! R44 R(39,44) 1.3998 -DE/DX = 0.0 ! ! R45 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R46 R(40,49) 1.08 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3888 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0841 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3917 -DE/DX = 0.0 ! ! R50 R(42,47) 1.0837 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3892 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0839 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0832 -DE/DX = 0.0 ! ! R54 R(50,51) 1.3973 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4003 -DE/DX = 0.0 ! ! R56 R(51,52) 1.392 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0813 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3888 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0835 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3923 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0836 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3887 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0836 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1058 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.5364 -DE/DX = 0.0 ! ! A3 A(2,1,39) 90.1103 -DE/DX = 0.0 ! ! A4 A(2,1,50) 124.3254 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.7377 -DE/DX = 0.0 ! ! A6 A(4,1,39) 162.1311 -DE/DX = 0.0 ! ! A7 A(4,1,50) 91.7528 -DE/DX = 0.0 ! ! A8 A(28,1,39) 95.8968 -DE/DX = 0.0 ! ! A9 A(28,1,50) 113.4895 -DE/DX = 0.0 ! ! A10 A(39,1,50) 97.1049 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.9262 -DE/DX = 0.0 ! ! A12 A(2,3,4) 100.4321 -DE/DX = 0.0 ! ! A13 A(2,3,16) 111.4221 -DE/DX = 0.0 ! ! A14 A(2,3,27) 105.7961 -DE/DX = 0.0 ! ! A15 A(4,3,16) 121.7027 -DE/DX = 0.0 ! ! A16 A(4,3,27) 108.972 -DE/DX = 0.0 ! ! A17 A(16,3,27) 107.42 -DE/DX = 0.0 ! ! A18 A(1,4,3) 82.0445 -DE/DX = 0.0 ! ! A19 A(1,4,5) 116.6908 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.2562 -DE/DX = 0.0 ! ! A21 A(3,4,5) 120.6006 -DE/DX = 0.0 ! ! A22 A(3,4,15) 113.2226 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.9746 -DE/DX = 0.0 ! ! A24 A(4,5,6) 127.3493 -DE/DX = 0.0 ! ! A25 A(4,5,7) 110.5989 -DE/DX = 0.0 ! ! A26 A(6,5,7) 121.9866 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.6744 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.7818 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.836 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.8704 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.7822 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.8986 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.6043 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.1601 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.0725 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.7539 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.3802 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.1412 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.2353 -DE/DX = 0.0 ! ! A40 A(3,16,17) 118.5998 -DE/DX = 0.0 ! ! A41 A(3,16,21) 122.4768 -DE/DX = 0.0 ! ! A42 A(17,16,21) 118.8362 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.7606 -DE/DX = 0.0 ! ! A44 A(16,17,26) 119.6758 -DE/DX = 0.0 ! ! A45 A(18,17,26) 119.5611 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.1187 -DE/DX = 0.0 ! ! A47 A(17,18,25) 119.7748 -DE/DX = 0.0 ! ! A48 A(19,18,25) 120.1065 -DE/DX = 0.0 ! ! A49 A(18,19,20) 119.4179 -DE/DX = 0.0 ! ! A50 A(18,19,24) 120.2476 -DE/DX = 0.0 ! ! A51 A(20,19,24) 120.3342 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.3871 -DE/DX = 0.0 ! ! A53 A(19,20,23) 120.0306 -DE/DX = 0.0 ! ! A54 A(21,20,23) 119.5822 -DE/DX = 0.0 ! ! A55 A(16,21,20) 120.4714 -DE/DX = 0.0 ! ! A56 A(16,21,22) 119.5087 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.0195 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.2194 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.5795 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.1993 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.4044 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.1672 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.4267 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.2533 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5315 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.2143 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6065 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.2052 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1882 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.3267 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.1818 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.491 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.208 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.6827 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.1022 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.7415 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.557 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.6832 -DE/DX = 0.0 ! ! A79 A(39,40,41) 121.0404 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.6773 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.2821 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.4061 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4822 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1116 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.2923 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3955 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.312 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.1166 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1646 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.7183 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.4611 -DE/DX = 0.0 ! ! A92 A(39,44,45) 120.0589 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.4796 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.206 -DE/DX = 0.0 ! ! A95 A(1,50,55) 121.0954 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.6512 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6292 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.1677 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.2029 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2304 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5259 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2408 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.5861 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.2419 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1701 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2658 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1591 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5652 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5814 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2833 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.127 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 4.9403 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 89.7942 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -173.2897 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -74.6 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -4.6602 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 115.6738 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -116.5491 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -125.2564 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) -4.9224 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 122.8547 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 1.1169 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 121.4509 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -110.772 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 120.9984 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -118.6676 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 9.1094 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 17.4944 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -163.0055 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 89.4912 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -91.0087 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -76.1276 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 103.3726 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -176.5245 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 2.9756 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 13.4602 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -168.1328 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 7.9634 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -173.6296 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 134.1899 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -47.4032 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -111.1852 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 67.2217 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -62.5518 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 114.9116 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -131.9829 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 45.4805 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 132.0821 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -50.4545 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 32.4654 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -150.0712 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -6.8693 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -137.1276 -DE/DX = 0.0 ! ! D43 D(1,2,3,27) 106.436 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 5.0783 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -111.2984 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 113.768 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 128.4611 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) 12.0844 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -122.8492 -DE/DX = 0.0 ! ! D50 D(27,3,4,1) -105.7755 -DE/DX = 0.0 ! ! D51 D(27,3,4,5) 137.8478 -DE/DX = 0.0 ! ! D52 D(27,3,4,15) 2.9141 -DE/DX = 0.0 ! ! D53 D(2,3,16,17) -173.3187 -DE/DX = 0.0 ! ! D54 D(2,3,16,21) 3.2439 -DE/DX = 0.0 ! ! D55 D(4,3,16,17) 68.5846 -DE/DX = 0.0 ! ! D56 D(4,3,16,21) -114.8529 -DE/DX = 0.0 ! ! D57 D(27,3,16,17) -57.8781 -DE/DX = 0.0 ! ! D58 D(27,3,16,21) 118.6845 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -74.073 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 103.0099 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 22.6665 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -160.2507 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 158.5009 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -24.4163 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -175.9962 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 1.2698 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -179.095 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -57.6855 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 59.3347 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.808 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.9556 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.6046 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.6351 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -59.6014 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 60.0476 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.8609 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.6245 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.7265 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 177.7031 -DE/DX = 0.0 ! ! D80 D(3,16,17,26) -2.8721 -DE/DX = 0.0 ! ! D81 D(21,16,17,18) 1.0133 -DE/DX = 0.0 ! ! D82 D(21,16,17,26) -179.5619 -DE/DX = 0.0 ! ! D83 D(3,16,21,20) -177.5407 -DE/DX = 0.0 ! ! D84 D(3,16,21,22) 2.2251 -DE/DX = 0.0 ! ! D85 D(17,16,21,20) -0.9859 -DE/DX = 0.0 ! ! D86 D(17,16,21,22) 178.7798 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.4128 -DE/DX = 0.0 ! ! D88 D(16,17,18,25) 179.5214 -DE/DX = 0.0 ! ! D89 D(26,17,18,19) -179.8382 -DE/DX = 0.0 ! ! D90 D(26,17,18,25) 0.0959 -DE/DX = 0.0 ! ! D91 D(17,18,19,20) -0.2264 -DE/DX = 0.0 ! ! D92 D(17,18,19,24) 179.963 -DE/DX = 0.0 ! ! D93 D(25,18,19,20) 179.8397 -DE/DX = 0.0 ! ! D94 D(25,18,19,24) 0.0291 -DE/DX = 0.0 ! ! D95 D(18,19,20,21) 0.2514 -DE/DX = 0.0 ! ! D96 D(18,19,20,23) -179.6519 -DE/DX = 0.0 ! ! D97 D(24,19,20,21) -179.9381 -DE/DX = 0.0 ! ! D98 D(24,19,20,23) 0.1585 -DE/DX = 0.0 ! ! D99 D(19,20,21,16) 0.3633 -DE/DX = 0.0 ! ! D100 D(19,20,21,22) -179.4012 -DE/DX = 0.0 ! ! D101 D(23,20,21,16) -179.7329 -DE/DX = 0.0 ! ! D102 D(23,20,21,22) 0.5026 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) 179.4168 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) -1.0564 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) -0.1062 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) 179.4206 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.0478 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.0288 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.4431 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.462 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.2329 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.4101 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) -179.7632 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) -0.1202 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.2344 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8305 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.4061 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.5289 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.1036 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.6151 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.8315 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4498 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4447 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.4791 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.2759 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.2415 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.5576 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -1.5943 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.1377 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.9858 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.4779 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 1.7692 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) 0.0262 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7267 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.1801 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.738 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) 179.9712 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) -0.1106 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) 0.0545 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8891 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.8631 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) -0.0285 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) 0.1076 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.8503 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7272 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) 0.0155 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) -0.1493 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.6073 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.8932 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.1366 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 177.6597 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -2.4998 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.1349 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) 179.9754 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) -179.6319 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.6853 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.1299 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 176.8166 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.6131 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0051 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.229 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 1.1528 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.3693 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1246 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.2534 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2527 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.6209 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.4686 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.8856 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.0379 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.3918 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.5668 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7537 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 2.2877 -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 0.137404D+01 0.349247D+01 0.116496D+02 x -0.105178D+00 -0.267336D+00 -0.891737D+00 y 0.660334D+00 0.167840D+01 0.559855D+01 z -0.120037D+01 -0.305104D+01 -0.101772D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.374206D+03 0.554517D+02 0.616983D+02 aniso 0.720459D+02 0.106761D+02 0.118788D+02 xx 0.383579D+03 0.568406D+02 0.632437D+02 yx -0.202010D+02 -0.299348D+01 -0.333070D+01 yy 0.363954D+03 0.539325D+02 0.600080D+02 zx -0.584460D+01 -0.866080D+00 -0.963644D+00 zy -0.345123D+02 -0.511419D+01 -0.569031D+01 zz 0.375085D+03 0.555819D+02 0.618432D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.04268775 0.05846164 0.02104661 8 -0.23092886 -1.43181133 -2.70742462 6 2.39386805 -1.84770874 -3.47441843 6 3.76604180 -0.35819444 -1.45413513 6 5.11674011 1.98008566 -2.09522007 8 4.75770232 3.34050928 -3.89985292 8 6.85503260 2.55871545 -0.26557864 6 8.18539148 4.91426668 -0.60296446 6 10.03262724 5.19297895 1.56475810 1 9.05078050 5.23641134 3.37924086 1 11.38367172 3.63390296 1.59324317 1 11.08600247 6.95704870 1.36144572 1 9.14622046 4.88095701 -2.42783556 1 6.81381781 6.45470682 -0.64797010 1 4.88624659 -1.53296751 -0.20488098 6 2.76735977 -1.30459787 -6.25402064 6 5.10242406 -1.86450283 -7.34781955 6 5.50893128 -1.48394510 -9.91084415 6 3.57445161 -0.54905684 -11.43007100 6 1.23893964 -0.01166374 -10.35877859 6 0.83467790 -0.39368652 -7.78677513 1 -0.99374330 0.01128709 -6.96778191 1 -0.28336509 0.70675035 -11.52594490 1 3.88781660 -0.24941625 -13.43126159 1 7.33789879 -1.91500786 -10.72556268 1 6.62350062 -2.58910722 -6.17889584 1 2.75276848 -3.86350121 -3.18387500 6 0.07027974 3.52861093 0.13276895 6 -0.70882962 4.83158453 -2.02543121 6 -0.69624717 7.45566593 -2.06969153 6 0.08496937 8.81176856 0.04148702 6 0.86299146 7.52497148 2.19591293 6 0.86590831 4.89511691 2.24371129 1 1.46331987 3.93242778 3.94494428 1 1.46415539 8.56424043 3.85522743 1 0.08923215 10.85897862 0.00716177 1 -1.28892252 8.43907003 -3.76438658 1 -1.31495760 3.80123760 -3.68558181 6 -3.59907726 -0.20731294 0.41922222 6 -5.12726373 -1.78661252 -1.05000316 6 -7.72272692 -1.94056575 -0.62864153 6 -8.84574645 -0.52487822 1.27468271 6 -7.35197247 1.05237323 2.75718122 6 -4.76684863 1.20501354 2.32673943 1 -3.65388283 2.45778753 3.50240261 1 -8.20116925 2.17255774 4.24691941 1 -10.86434788 -0.64227763 1.59982068 1 -8.86303852 -3.17413166 -1.80112953 1 -4.28975259 -2.90341175 -2.53887531 6 0.84664383 -1.46503187 3.04560965 6 -0.65836126 -3.38280466 4.06004431 6 0.04221527 -4.60177775 6.28326415 6 2.22070677 -3.87944915 7.55629147 6 3.72926712 -1.96442419 6.56638690 6 3.07494973 -0.79918847 4.30786313 1 4.32675776 0.61056399 3.51603500 1 5.44126957 -1.39807349 7.53657935 1 2.75212581 -4.81006776 9.30115274 1 -1.13421674 -6.10516809 7.02355704 1 -2.38905586 -3.93355702 3.12390650 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137404D+01 0.349247D+01 0.116496D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137404D+01 0.349247D+01 0.116496D+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 0.374206D+03 0.554517D+02 0.616983D+02 aniso 0.720459D+02 0.106761D+02 0.118788D+02 xx 0.383727D+03 0.568625D+02 0.632680D+02 yx 0.184894D+02 0.273984D+01 0.304848D+01 yy 0.336644D+03 0.498855D+02 0.555051D+02 zx -0.348342D+01 -0.516190D+00 -0.574339D+00 zy -0.152406D+02 -0.225842D+01 -0.251283D+01 zz 0.402248D+03 0.596070D+02 0.663217D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C29H27O3P1\BESSELMAN\29 -Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C29H27O3P Wittig lab cis-oxaphosphetane B3LYP/6-311+ G(2d,p)\\0,1\P,-0.0239786766,-0.0222142361,-0.0228679598\O,0.002724910 4,-0.0266420402,1.6250995633\C,1.4227533031,-0.0014710963,1.9791200674 \C,2.049294779,-0.1644901164,0.6107779052\C,2.7634919499,-1.3983288446 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WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 3 days 7 hours 2 minutes 26.1 seconds. Elapsed time: 3 days 7 hours 12 minutes 45.8 seconds. File lengths (MBytes): RWF= 4803 Int= 0 D2E= 0 Chk= 90 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 29 19:02:40 2024.