Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237240/Gau-2855719.inp" -scrdir="/scratch/webmo-1704971/237240/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2855720. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Mar-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- C15H15O4N Knoevenagel 1 alcohol intermediate (H2O) -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 O 2 B17 1 A16 3 D15 0 H 18 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 C 21 B21 1 A20 2 D19 0 C 22 B22 21 A21 1 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 21 B25 22 A24 23 D23 0 H 26 B26 21 A25 22 D24 0 H 25 B27 26 A26 21 D25 0 N 24 B28 23 A27 22 D26 0 O 29 B29 24 A28 23 D27 0 O 29 B30 24 A29 23 D28 0 H 23 B31 24 A30 25 D29 0 H 22 B32 23 A31 24 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.54102 B2 1.51491 B3 1.3923 B4 1.39256 B5 1.39559 B6 1.39713 B7 1.38471 B8 1.08524 B9 1.08281 B10 1.36265 B11 1.42097 B12 1.0941 B13 1.09413 B14 1.08773 B15 1.08097 B16 1.08369 B17 1.43108 B18 0.96411 B19 1.0977 B20 1.50854 B21 1.39819 B22 1.38729 B23 1.3879 B24 1.38933 B25 1.39865 B26 1.08218 B27 1.08046 B28 1.47114 B29 1.22658 B30 1.22626 B31 1.08044 B32 1.0842 B33 1.09176 B34 1.09321 A1 112.10467 A2 121.29664 A3 121.44641 A4 119.69386 A5 119.46089 A6 120.03007 A7 119.06739 A8 118.72607 A9 124.64986 A10 118.46684 A11 111.35202 A12 111.35497 A13 105.85282 A14 119.28792 A15 119.44102 A16 106.32381 A17 108.47458 A18 108.08047 A19 113.76614 A20 120.37497 A21 121.2974 A22 118.62827 A23 121.63213 A24 118.50943 A25 119.39954 A26 121.55379 A27 119.14108 A28 117.79152 A29 117.79514 A30 119.68413 A31 119.11661 A32 107.86273 A33 107.66769 D1 76.47342 D2 -178.64171 D3 0.17532 D4 -0.35688 D5 0.11236 D6 -179.4457 D7 -179.34061 D8 -179.99296 D9 -0.25272 D10 -61.15871 D11 61.37383 D12 -179.89486 D13 -179.74372 D14 -179.03339 D15 123.12811 D16 -179.3169 D17 -119.40874 D18 171.88677 D19 -95.76394 D20 179.14671 D21 0.15669 D22 -0.00647 D23 -0.17824 D24 179.41794 D25 -179.94999 D26 179.81101 D27 0.42117 D28 -179.61617 D29 -179.6662 D30 -179.40014 D31 49.93707 D32 -65.48581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 estimate D2E/DX2 ! ! R2 R(1,21) 1.5085 estimate D2E/DX2 ! ! R3 R(1,34) 1.0918 estimate D2E/DX2 ! ! R4 R(1,35) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.5149 estimate D2E/DX2 ! ! R6 R(2,18) 1.4311 estimate D2E/DX2 ! ! R7 R(2,20) 1.0977 estimate D2E/DX2 ! ! R8 R(3,4) 1.3923 estimate D2E/DX2 ! ! R9 R(3,8) 1.3977 estimate D2E/DX2 ! ! R10 R(4,5) 1.3926 estimate D2E/DX2 ! ! R11 R(4,17) 1.0837 estimate D2E/DX2 ! ! R12 R(5,6) 1.3956 estimate D2E/DX2 ! ! R13 R(5,16) 1.081 estimate D2E/DX2 ! ! R14 R(6,7) 1.3971 estimate D2E/DX2 ! ! R15 R(6,11) 1.3627 estimate D2E/DX2 ! ! R16 R(7,8) 1.3847 estimate D2E/DX2 ! ! R17 R(7,10) 1.0828 estimate D2E/DX2 ! ! R18 R(8,9) 1.0852 estimate D2E/DX2 ! ! R19 R(11,12) 1.421 estimate D2E/DX2 ! ! R20 R(12,13) 1.0941 estimate D2E/DX2 ! ! R21 R(12,14) 1.0941 estimate D2E/DX2 ! ! R22 R(12,15) 1.0877 estimate D2E/DX2 ! ! R23 R(18,19) 0.9641 estimate D2E/DX2 ! ! R24 R(21,22) 1.3982 estimate D2E/DX2 ! ! R25 R(21,26) 1.3987 estimate D2E/DX2 ! ! R26 R(22,23) 1.3873 estimate D2E/DX2 ! ! R27 R(22,33) 1.0842 estimate D2E/DX2 ! ! R28 R(23,24) 1.3879 estimate D2E/DX2 ! ! R29 R(23,32) 1.0804 estimate D2E/DX2 ! ! R30 R(24,25) 1.3893 estimate D2E/DX2 ! ! R31 R(24,29) 1.4711 estimate D2E/DX2 ! ! R32 R(25,26) 1.3862 estimate D2E/DX2 ! ! R33 R(25,28) 1.0805 estimate D2E/DX2 ! ! R34 R(26,27) 1.0822 estimate D2E/DX2 ! ! R35 R(29,30) 1.2266 estimate D2E/DX2 ! ! R36 R(29,31) 1.2263 estimate D2E/DX2 ! ! A1 A(2,1,21) 113.7661 estimate D2E/DX2 ! ! A2 A(2,1,34) 107.8627 estimate D2E/DX2 ! ! A3 A(2,1,35) 107.6677 estimate D2E/DX2 ! ! A4 A(21,1,34) 109.7147 estimate D2E/DX2 ! ! A5 A(21,1,35) 110.3568 estimate D2E/DX2 ! ! A6 A(34,1,35) 107.2316 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.1047 estimate D2E/DX2 ! ! A8 A(1,2,18) 106.3238 estimate D2E/DX2 ! ! A9 A(1,2,20) 108.0805 estimate D2E/DX2 ! ! A10 A(3,2,18) 112.344 estimate D2E/DX2 ! ! A11 A(3,2,20) 108.4027 estimate D2E/DX2 ! ! A12 A(18,2,20) 109.4816 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.2966 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.6393 estimate D2E/DX2 ! ! A15 A(4,3,8) 118.0546 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.4464 estimate D2E/DX2 ! ! A17 A(3,4,17) 119.441 estimate D2E/DX2 ! ! A18 A(5,4,17) 119.1087 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.6939 estimate D2E/DX2 ! ! A20 A(4,5,16) 119.2879 estimate D2E/DX2 ! ! A21 A(6,5,16) 121.0182 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.4609 estimate D2E/DX2 ! ! A23 A(5,6,11) 124.6499 estimate D2E/DX2 ! ! A24 A(7,6,11) 115.8883 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0301 estimate D2E/DX2 ! ! A26 A(6,7,10) 118.7261 estimate D2E/DX2 ! ! A27 A(8,7,10) 121.2415 estimate D2E/DX2 ! ! A28 A(3,8,7) 121.3119 estimate D2E/DX2 ! ! A29 A(3,8,9) 119.6203 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.0674 estimate D2E/DX2 ! ! A31 A(6,11,12) 118.4668 estimate D2E/DX2 ! ! A32 A(11,12,13) 111.352 estimate D2E/DX2 ! ! A33 A(11,12,14) 111.355 estimate D2E/DX2 ! ! A34 A(11,12,15) 105.8528 estimate D2E/DX2 ! ! A35 A(13,12,14) 109.5053 estimate D2E/DX2 ! ! A36 A(13,12,15) 109.3469 estimate D2E/DX2 ! ! A37 A(14,12,15) 109.3416 estimate D2E/DX2 ! ! A38 A(2,18,19) 108.4746 estimate D2E/DX2 ! ! A39 A(1,21,22) 120.375 estimate D2E/DX2 ! ! A40 A(1,21,26) 121.1121 estimate D2E/DX2 ! ! A41 A(22,21,26) 118.5094 estimate D2E/DX2 ! ! A42 A(21,22,23) 121.2974 estimate D2E/DX2 ! ! A43 A(21,22,33) 119.5845 estimate D2E/DX2 ! ! A44 A(23,22,33) 119.1166 estimate D2E/DX2 ! ! A45 A(22,23,24) 118.6283 estimate D2E/DX2 ! ! A46 A(22,23,32) 121.6867 estimate D2E/DX2 ! ! A47 A(24,23,32) 119.6841 estimate D2E/DX2 ! ! A48 A(23,24,25) 121.6321 estimate D2E/DX2 ! ! A49 A(23,24,29) 119.1411 estimate D2E/DX2 ! ! A50 A(25,24,29) 119.2265 estimate D2E/DX2 ! ! A51 A(24,25,26) 118.8744 estimate D2E/DX2 ! ! A52 A(24,25,28) 119.5718 estimate D2E/DX2 ! ! A53 A(26,25,28) 121.5538 estimate D2E/DX2 ! ! A54 A(21,26,25) 121.058 estimate D2E/DX2 ! ! A55 A(21,26,27) 119.3995 estimate D2E/DX2 ! ! A56 A(25,26,27) 119.5394 estimate D2E/DX2 ! ! A57 A(24,29,30) 117.7915 estimate D2E/DX2 ! ! A58 A(24,29,31) 117.7951 estimate D2E/DX2 ! ! A59 A(30,29,31) 124.4133 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 171.8868 estimate D2E/DX2 ! ! D2 D(21,1,2,18) -64.9851 estimate D2E/DX2 ! ! D3 D(21,1,2,20) 52.478 estimate D2E/DX2 ! ! D4 D(34,1,2,3) 49.9371 estimate D2E/DX2 ! ! D5 D(34,1,2,18) 173.0652 estimate D2E/DX2 ! ! D6 D(34,1,2,20) -69.4717 estimate D2E/DX2 ! ! D7 D(35,1,2,3) -65.4858 estimate D2E/DX2 ! ! D8 D(35,1,2,18) 57.6423 estimate D2E/DX2 ! ! D9 D(35,1,2,20) 175.1055 estimate D2E/DX2 ! ! D10 D(2,1,21,22) -95.7639 estimate D2E/DX2 ! ! D11 D(2,1,21,26) 83.5432 estimate D2E/DX2 ! ! D12 D(34,1,21,22) 25.1549 estimate D2E/DX2 ! ! D13 D(34,1,21,26) -155.538 estimate D2E/DX2 ! ! D14 D(35,1,21,22) 143.0985 estimate D2E/DX2 ! ! D15 D(35,1,21,26) -37.5944 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 76.4734 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -102.3877 estimate D2E/DX2 ! ! D18 D(18,2,3,4) -43.1917 estimate D2E/DX2 ! ! D19 D(18,2,3,8) 137.9472 estimate D2E/DX2 ! ! D20 D(20,2,3,4) -164.307 estimate D2E/DX2 ! ! D21 D(20,2,3,8) 16.8319 estimate D2E/DX2 ! ! D22 D(1,2,18,19) -179.3169 estimate D2E/DX2 ! ! D23 D(3,2,18,19) -56.3391 estimate D2E/DX2 ! ! D24 D(20,2,18,19) 64.1553 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -178.6417 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 2.077 estimate D2E/DX2 ! ! D27 D(8,3,4,5) 0.2479 estimate D2E/DX2 ! ! D28 D(8,3,4,17) -179.0334 estimate D2E/DX2 ! ! D29 D(2,3,8,7) 178.3986 estimate D2E/DX2 ! ! D30 D(2,3,8,9) -1.8336 estimate D2E/DX2 ! ! D31 D(4,3,8,7) -0.4986 estimate D2E/DX2 ! ! D32 D(4,3,8,9) 179.2692 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 0.1753 estimate D2E/DX2 ! ! D34 D(3,4,5,16) -179.7437 estimate D2E/DX2 ! ! D35 D(17,4,5,6) 179.4589 estimate D2E/DX2 ! ! D36 D(17,4,5,16) -0.4601 estimate D2E/DX2 ! ! D37 D(4,5,6,7) -0.3569 estimate D2E/DX2 ! ! D38 D(4,5,6,11) -179.993 estimate D2E/DX2 ! ! D39 D(16,5,6,7) 179.5607 estimate D2E/DX2 ! ! D40 D(16,5,6,11) -0.0754 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 0.1124 estimate D2E/DX2 ! ! D42 D(5,6,7,10) -179.3406 estimate D2E/DX2 ! ! D43 D(11,6,7,8) 179.7796 estimate D2E/DX2 ! ! D44 D(11,6,7,10) 0.3266 estimate D2E/DX2 ! ! D45 D(5,6,11,12) -0.2527 estimate D2E/DX2 ! ! D46 D(7,6,11,12) -179.9005 estimate D2E/DX2 ! ! D47 D(6,7,8,3) 0.3233 estimate D2E/DX2 ! ! D48 D(6,7,8,9) -179.4457 estimate D2E/DX2 ! ! D49 D(10,7,8,3) 179.7623 estimate D2E/DX2 ! ! D50 D(10,7,8,9) -0.0068 estimate D2E/DX2 ! ! D51 D(6,11,12,13) -61.1587 estimate D2E/DX2 ! ! D52 D(6,11,12,14) 61.3738 estimate D2E/DX2 ! ! D53 D(6,11,12,15) -179.8949 estimate D2E/DX2 ! ! D54 D(1,21,22,23) 179.1467 estimate D2E/DX2 ! ! D55 D(1,21,22,33) -1.2985 estimate D2E/DX2 ! ! D56 D(26,21,22,23) -0.1782 estimate D2E/DX2 ! ! D57 D(26,21,22,33) 179.3766 estimate D2E/DX2 ! ! D58 D(1,21,26,25) -179.2694 estimate D2E/DX2 ! ! D59 D(1,21,26,27) 0.0982 estimate D2E/DX2 ! ! D60 D(22,21,26,25) 0.0504 estimate D2E/DX2 ! ! D61 D(22,21,26,27) 179.4179 estimate D2E/DX2 ! ! D62 D(21,22,23,24) 0.1567 estimate D2E/DX2 ! ! D63 D(21,22,23,32) 179.8093 estimate D2E/DX2 ! ! D64 D(33,22,23,24) -179.4001 estimate D2E/DX2 ! ! D65 D(33,22,23,32) 0.2525 estimate D2E/DX2 ! ! D66 D(22,23,24,25) -0.0065 estimate D2E/DX2 ! ! D67 D(22,23,24,29) 179.811 estimate D2E/DX2 ! ! D68 D(32,23,24,25) -179.6662 estimate D2E/DX2 ! ! D69 D(32,23,24,29) 0.1513 estimate D2E/DX2 ! ! D70 D(23,24,25,26) -0.1171 estimate D2E/DX2 ! ! D71 D(23,24,25,28) 179.9258 estimate D2E/DX2 ! ! D72 D(29,24,25,26) -179.9344 estimate D2E/DX2 ! ! D73 D(29,24,25,28) 0.1084 estimate D2E/DX2 ! ! D74 D(23,24,29,30) 0.4212 estimate D2E/DX2 ! ! D75 D(23,24,29,31) -179.6162 estimate D2E/DX2 ! ! D76 D(25,24,29,30) -179.7569 estimate D2E/DX2 ! ! D77 D(25,24,29,31) 0.2057 estimate D2E/DX2 ! ! D78 D(24,25,26,21) 0.0937 estimate D2E/DX2 ! ! D79 D(24,25,26,27) -179.2729 estimate D2E/DX2 ! ! D80 D(28,25,26,21) -179.95 estimate D2E/DX2 ! ! D81 D(28,25,26,27) 0.6833 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= 186 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541022 3 6 0 1.403557 0.000000 2.111081 4 6 0 2.178365 1.156705 2.125428 5 6 0 3.478943 1.153826 2.623145 6 6 0 4.027483 -0.030535 3.117181 7 6 0 3.259747 -1.197811 3.112400 8 6 0 1.966452 -1.174610 2.618159 9 1 0 1.380907 -2.088252 2.630287 10 1 0 3.693363 -2.107530 3.508459 11 8 0 5.285888 -0.148178 3.626492 12 6 0 6.113753 1.006243 3.659776 13 1 0 6.295109 1.395538 2.653491 14 1 0 5.676219 1.792476 4.282290 15 1 0 7.056209 0.683530 4.096581 16 1 0 4.047885 2.072951 2.621319 17 1 0 1.758740 2.083573 1.752301 18 8 0 -0.750576 1.150147 1.943249 19 1 0 -0.761230 1.186421 2.906616 20 1 0 -0.512396 -0.909033 1.881697 21 6 0 -1.366793 -0.194846 -0.607948 22 6 0 -1.789654 -1.467434 -1.003748 23 6 0 -3.049039 -1.671270 -1.548697 24 6 0 -3.892633 -0.579652 -1.700304 25 6 0 -3.504619 0.699312 -1.320919 26 6 0 -2.243241 0.882112 -0.775960 27 1 0 -1.934344 1.871809 -0.465802 28 1 0 -4.187754 1.525587 -1.455053 29 7 0 -5.229105 -0.782267 -2.280861 30 8 0 -5.546103 -1.922750 -2.602293 31 8 0 -5.951333 0.200268 -2.410158 32 1 0 -3.381112 -2.651327 -1.859451 33 1 0 -1.120524 -2.313015 -0.890805 34 1 0 0.668816 -0.795289 -0.334885 35 1 0 0.432197 0.947748 -0.331784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541022 0.000000 3 C 2.535081 1.514905 0.000000 4 C 3.255869 2.534713 1.392301 0.000000 5 C 4.507244 3.821694 2.429146 1.392563 0.000000 6 C 5.092972 4.325023 2.810366 2.410882 1.395593 7 C 4.663447 3.811815 2.425456 2.772589 2.411973 8 C 3.478706 2.531179 1.397744 2.392222 2.776557 9 H 3.631268 2.730238 2.151949 3.379434 3.861719 10 H 5.512885 4.685448 3.411387 3.855285 3.386177 11 O 6.412021 5.684343 4.170243 3.689528 2.442739 12 C 7.196142 6.548253 5.059341 4.226599 2.835244 13 H 6.972584 6.543203 5.115566 4.157339 2.826683 14 H 7.332833 6.553395 5.116910 4.158274 2.826422 15 H 8.187752 7.535794 6.030083 5.282301 3.897311 16 H 5.249173 4.674349 3.398520 2.140215 1.080967 17 H 3.241142 2.734791 2.143864 1.083694 2.140537 18 O 2.379584 1.431079 2.447711 2.934608 4.283818 19 H 3.230400 1.962629 2.593602 3.041769 4.249762 20 H 2.151668 1.097702 2.133034 3.401011 4.553671 21 C 1.508539 2.554244 3.886634 4.676129 5.978297 22 C 2.522644 3.439779 4.695968 5.694122 6.912559 23 C 3.806343 4.651467 6.001060 6.987302 8.246210 24 C 4.287146 5.098508 6.550746 7.382965 8.719936 25 C 3.810015 4.578438 6.029747 6.662043 8.033203 26 C 2.532265 3.343451 4.734159 5.295664 6.661166 27 H 2.731726 3.357484 4.613629 4.913270 6.273816 28 H 4.688484 5.370397 6.804960 7.313234 8.691844 29 N 5.758282 6.523977 7.993328 8.834342 10.179775 30 O 6.420915 7.184934 8.614559 9.565657 10.872992 31 O 6.423966 7.146349 8.635746 9.358328 10.731893 32 H 4.681774 5.479477 6.759268 7.828675 9.035110 33 H 2.720137 3.538276 4.553278 5.658559 6.746994 34 H 1.091763 2.144487 2.674897 3.484560 4.521703 35 H 1.093207 2.142994 2.794522 3.021697 4.249321 6 7 8 9 10 6 C 0.000000 7 C 1.397130 0.000000 8 C 2.409518 1.384712 0.000000 9 H 3.387570 2.134329 1.085243 0.000000 10 H 2.139776 1.082808 2.155271 2.473664 0.000000 11 O 1.362653 2.339074 3.617867 4.472717 2.527672 12 C 2.392037 3.647303 4.800124 5.747659 3.946741 13 H 2.718606 4.018640 5.034300 6.023845 4.446519 14 H 2.720144 4.018680 5.033419 6.019873 4.443037 15 H 3.262254 4.349848 5.616409 6.483969 4.409607 16 H 2.161238 3.400030 3.857335 4.942516 4.288254 17 H 3.388148 3.856212 3.377664 4.279923 4.938846 18 O 5.059839 4.791921 3.638988 3.937317 5.728082 19 H 4.945411 4.679227 3.619105 3.922830 5.572766 20 H 4.786301 3.978328 2.599538 2.352773 4.665958 21 C 6.557575 6.020948 4.741121 4.649840 6.797673 22 C 7.272263 6.520110 5.226116 4.862518 7.129742 23 C 8.633631 7.858166 6.539458 6.104277 8.439498 24 C 9.286437 8.642962 7.302874 6.988570 9.328074 25 C 8.772797 8.307229 6.997181 6.873929 9.111103 26 C 7.437167 7.051830 5.785471 5.793102 7.908064 27 H 7.211106 7.014605 5.831611 6.021523 7.956191 28 H 9.529793 9.151164 7.858522 7.794859 9.997400 29 N 10.741898 10.065811 8.713803 8.337699 10.718348 30 O 11.311339 10.522654 9.178851 8.682784 11.078951 31 O 11.409711 10.830387 9.479746 9.187228 11.548858 32 H 9.301757 8.422175 7.129244 6.568989 8.897099 33 H 6.911992 6.037890 4.810220 4.325016 6.524513 34 H 4.876704 4.331134 3.247801 3.312261 5.063709 35 H 5.077250 4.945793 3.944680 4.346402 5.892146 11 12 13 14 15 11 O 0.000000 12 C 1.420970 0.000000 13 H 2.085261 1.094098 0.000000 14 H 2.085322 1.094130 1.787056 0.000000 15 H 2.011656 1.087735 1.780095 1.780063 0.000000 16 H 2.734308 2.546384 2.347326 2.342854 3.627245 17 H 4.575378 4.874961 4.675915 4.672497 5.959778 18 O 6.399832 7.077159 7.085642 6.869308 8.111748 19 H 6.234342 6.918461 7.063973 6.610638 7.923464 20 H 6.102730 7.122900 7.228336 7.166587 8.045232 21 C 7.886117 8.695669 8.477679 8.801585 9.687678 22 C 8.558204 9.504282 9.323915 9.711255 10.435004 23 C 9.928414 10.874466 10.694708 11.051157 11.812294 24 C 10.621025 11.461818 11.253754 11.531754 12.452978 25 C 10.122654 10.835802 10.597892 10.811047 11.869315 26 C 8.782419 9.462057 9.215648 9.441002 10.500518 27 H 8.541602 9.085233 8.813666 8.970582 10.151719 28 H 10.879958 11.513133 11.259994 11.414303 12.568071 29 N 12.077416 12.928664 12.723921 12.985775 13.919385 30 O 12.620574 13.555247 13.373428 13.679945 14.508131 31 O 12.760788 13.529967 13.305809 13.510143 14.552229 32 H 10.558324 11.575497 11.418100 11.811165 12.471297 33 H 8.132319 9.168426 9.017040 9.476903 10.035550 34 H 6.117893 6.989289 6.736859 7.286214 7.913506 35 H 6.358248 6.943778 6.594400 7.035837 7.972312 16 17 18 19 20 16 H 0.000000 17 H 2.448569 0.000000 18 O 4.933211 2.684103 0.000000 19 H 4.898460 2.913344 0.964109 0.000000 20 H 5.498676 3.759055 2.073822 2.345913 0.000000 21 C 6.699986 4.531106 2.949125 3.824496 2.727341 22 C 7.729961 5.726827 4.076298 4.836481 3.204526 23 C 9.042928 6.936149 5.043512 5.766306 4.333954 24 C 9.421494 7.138015 5.112749 5.843664 4.936114 25 C 8.629510 6.250104 4.294508 5.063153 4.668717 26 C 7.248301 4.883796 3.113518 3.981247 3.642412 27 H 6.734822 4.313199 2.779502 3.635816 3.907143 28 H 9.205551 6.779326 4.848052 5.557001 5.528972 29 N 10.874106 8.562091 6.452485 7.123732 6.292082 30 O 11.631696 9.400735 7.287093 7.931584 6.817036 31 O 11.349320 8.962038 6.848526 7.495183 7.016595 32 H 9.878567 7.866518 5.985938 6.656387 5.026062 33 H 7.634407 5.882699 4.490236 5.176442 3.166663 34 H 5.327668 3.719156 3.315009 4.059499 2.514246 35 H 4.802093 2.719048 2.572099 3.459547 3.039636 21 22 23 24 25 21 C 0.000000 22 C 1.398195 0.000000 23 C 2.427918 1.387288 0.000000 24 C 2.778701 2.386601 1.387900 0.000000 25 C 2.424488 2.781454 2.424685 1.389330 0.000000 26 C 1.398652 2.403746 2.786789 2.389907 1.386171 27 H 2.147878 3.385389 3.868930 3.371728 2.138162 28 H 3.411055 3.861700 3.394899 2.139924 1.080461 29 N 4.249841 3.732330 2.465579 1.471141 2.467878 30 O 4.942640 4.107744 2.721881 2.313322 3.561571 31 O 4.941870 4.698807 3.559225 2.313096 2.724316 32 H 3.414387 2.160224 1.080441 2.139818 3.395888 33 H 2.151115 1.084204 2.136311 3.368148 3.865620 34 H 2.139814 2.635002 4.007883 4.766307 4.541328 35 H 2.148989 3.349815 4.523178 4.786434 4.066771 26 27 28 29 30 26 C 0.000000 27 H 1.082181 0.000000 28 H 2.157859 2.485226 0.000000 29 N 3.735006 4.603695 2.663186 0.000000 30 O 4.702301 5.657568 3.879729 1.226583 0.000000 31 O 4.109192 4.765582 2.403936 1.226257 2.169869 32 H 3.867027 4.949157 4.273268 2.661963 2.402046 33 H 3.388587 4.284353 4.945820 4.599552 4.761012 34 H 3.389440 3.729208 5.497956 6.210674 6.711000 35 H 2.712853 2.544084 4.789528 6.232351 7.009639 31 32 33 34 35 31 O 0.000000 32 H 3.878261 0.000000 33 H 5.653471 2.482536 0.000000 34 H 7.008871 4.708619 2.411282 0.000000 35 H 6.754837 5.461541 3.654589 1.759027 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115909 -0.044840 -0.687130 2 6 0 -0.663710 -0.138309 0.638844 3 6 0 -2.156026 0.024633 0.435420 4 6 0 -2.933262 -1.010244 -0.077839 5 6 0 -4.300386 -0.854561 -0.292240 6 6 0 -4.912944 0.363041 0.007589 7 6 0 -4.145652 1.408778 0.526885 8 6 0 -2.788384 1.233828 0.738173 9 1 0 -2.209028 2.053541 1.150688 10 1 0 -4.635085 2.344751 0.765388 11 8 0 -6.239305 0.625494 -0.161845 12 6 0 -7.071423 -0.400808 -0.684759 13 1 0 -6.753358 -0.698948 -1.688252 14 1 0 -7.082686 -1.277085 -0.029677 15 1 0 -8.071411 0.024229 -0.735104 16 1 0 -4.871212 -1.682654 -0.688358 17 1 0 -2.468993 -1.962585 -0.305640 18 8 0 -0.328165 -1.404894 1.214309 19 1 0 -0.809708 -1.500671 2.044037 20 1 0 -0.313733 0.667216 1.297324 21 6 0 1.613610 -0.007766 -0.510475 22 6 0 2.292497 1.214290 -0.485164 23 6 0 3.667014 1.271543 -0.306298 24 6 0 4.367869 0.083297 -0.154179 25 6 0 3.726596 -1.148968 -0.177171 26 6 0 2.352281 -1.185153 -0.354422 27 1 0 1.840246 -2.138502 -0.362220 28 1 0 4.305149 -2.053483 -0.056653 29 7 0 5.826412 0.130655 0.032011 30 8 0 6.364835 1.232553 0.052694 31 8 0 6.421815 -0.934070 0.156764 32 1 0 4.198351 2.212141 -0.288742 33 1 0 1.738437 2.137198 -0.614613 34 1 0 -0.215903 0.855488 -1.207954 35 1 0 -0.173301 -0.900448 -1.303079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5174429 0.1002832 0.0969023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7780934928 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.86D-07 NBFU= 628 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -936.457543148 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16894 -19.15738 -19.15728 -19.14021 -14.55216 Alpha occ. eigenvalues -- -10.24762 -10.24616 -10.23664 -10.23635 -10.20798 Alpha occ. eigenvalues -- -10.20198 -10.20051 -10.19649 -10.19303 -10.19199 Alpha occ. eigenvalues -- -10.18973 -10.18860 -10.18730 -10.18668 -10.18302 Alpha occ. eigenvalues -- -1.23253 -1.08326 -1.05904 -1.04271 -0.89725 Alpha occ. eigenvalues -- -0.87453 -0.82994 -0.79307 -0.77610 -0.76914 Alpha occ. eigenvalues -- -0.75863 -0.72096 -0.68947 -0.64308 -0.63839 Alpha occ. eigenvalues -- -0.62720 -0.59896 -0.59159 -0.56570 -0.55539 Alpha occ. eigenvalues -- -0.53993 -0.53824 -0.52048 -0.51632 -0.49384 Alpha occ. eigenvalues -- -0.48688 -0.48533 -0.47588 -0.46592 -0.46366 Alpha occ. eigenvalues -- -0.44946 -0.44195 -0.43981 -0.43075 -0.41127 Alpha occ. eigenvalues -- -0.40379 -0.39667 -0.38987 -0.38143 -0.37462 Alpha occ. eigenvalues -- -0.36719 -0.35372 -0.34304 -0.33739 -0.31903 Alpha occ. eigenvalues -- -0.31622 -0.30127 -0.29877 -0.28061 -0.27774 Alpha occ. eigenvalues -- -0.27296 -0.23714 Alpha virt. eigenvalues -- -0.09707 -0.03598 -0.03100 -0.02199 -0.01092 Alpha virt. eigenvalues -- -0.00775 -0.00282 0.00649 0.00894 0.01634 Alpha virt. eigenvalues -- 0.01895 0.02436 0.03220 0.03429 0.03940 Alpha virt. eigenvalues -- 0.04233 0.04579 0.05796 0.05857 0.06191 Alpha virt. eigenvalues -- 0.07023 0.07892 0.08054 0.08292 0.08584 Alpha virt. eigenvalues -- 0.09160 0.09424 0.10342 0.10447 0.10946 Alpha virt. eigenvalues -- 0.11249 0.11811 0.12311 0.12443 0.12661 Alpha virt. eigenvalues -- 0.13037 0.13223 0.13505 0.13955 0.14168 Alpha virt. eigenvalues -- 0.14600 0.14854 0.15208 0.15383 0.15790 Alpha virt. eigenvalues -- 0.16094 0.16515 0.16815 0.17066 0.17215 Alpha virt. eigenvalues -- 0.18035 0.18237 0.18366 0.18552 0.18933 Alpha virt. eigenvalues -- 0.19198 0.19440 0.19603 0.19926 0.19998 Alpha virt. eigenvalues -- 0.20216 0.20480 0.20830 0.21105 0.21895 Alpha virt. eigenvalues -- 0.22102 0.22171 0.22569 0.22664 0.22887 Alpha virt. eigenvalues -- 0.23314 0.23712 0.23739 0.24531 0.24979 Alpha virt. eigenvalues -- 0.25167 0.25444 0.25839 0.26415 0.26836 Alpha virt. eigenvalues -- 0.27200 0.27303 0.27641 0.27772 0.28065 Alpha virt. eigenvalues -- 0.28428 0.28669 0.29281 0.29620 0.30001 Alpha virt. eigenvalues -- 0.30094 0.30445 0.30993 0.31909 0.32166 Alpha virt. eigenvalues -- 0.32579 0.33057 0.33216 0.33664 0.34018 Alpha virt. eigenvalues -- 0.34650 0.34963 0.35538 0.35715 0.36176 Alpha virt. eigenvalues -- 0.37227 0.37550 0.38178 0.38849 0.39074 Alpha virt. eigenvalues -- 0.39957 0.40850 0.41392 0.42138 0.43277 Alpha virt. eigenvalues -- 0.44886 0.45201 0.45687 0.46821 0.47966 Alpha virt. eigenvalues -- 0.48563 0.49378 0.49626 0.50240 0.50753 Alpha virt. eigenvalues -- 0.50987 0.51492 0.51898 0.52189 0.52753 Alpha virt. eigenvalues -- 0.53067 0.53876 0.54056 0.55044 0.55671 Alpha virt. eigenvalues -- 0.56410 0.56486 0.57409 0.58243 0.58529 Alpha virt. eigenvalues -- 0.59103 0.59792 0.60021 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0.446171 0.556761 -0.005094 -0.000692 0.000042 28 H 0.480516 -0.066334 -0.005094 0.521562 -0.010638 0.000609 29 N -0.077483 0.067117 -0.000692 -0.010638 6.330695 0.402550 30 O -0.005864 0.007946 0.000042 0.000609 0.402550 7.832039 31 O 0.311916 0.056148 0.000180 0.003911 0.397717 -0.051864 32 H 0.015780 -0.014359 0.000084 -0.000298 -0.010797 0.004794 33 H -0.001491 0.014216 -0.000410 0.000093 -0.000835 0.000233 34 H -0.002531 0.040628 0.000027 0.000020 -0.000021 0.000001 35 H 0.012137 -0.014667 0.003240 -0.000021 -0.000021 0.000002 31 32 33 34 35 1 C 0.012423 0.007728 0.002085 0.470389 0.493502 2 C 0.000163 0.000582 0.004883 -0.050053 -0.119286 3 C 0.000021 -0.000412 -0.002583 0.005354 0.020494 4 C 0.000014 -0.000024 0.000309 0.016829 0.043915 5 C -0.000001 -0.000002 -0.000068 0.009943 0.000829 6 C 0.000000 -0.000001 0.000095 -0.001852 0.008480 7 C -0.000001 0.000018 -0.000947 -0.001691 -0.008994 8 C -0.000004 0.000061 0.000730 -0.016892 0.001618 9 H 0.000000 0.000000 0.000059 0.000459 0.000061 10 H 0.000000 0.000000 0.000000 -0.000001 0.000001 11 O -0.000000 0.000000 -0.000000 0.000002 -0.000006 12 C -0.000000 -0.000000 0.000000 -0.000006 0.000037 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 0.000002 0.000025 17 H -0.000000 0.000000 0.000001 0.000189 0.001392 18 O 0.000002 -0.000005 -0.000094 0.010791 0.001184 19 H 0.000000 0.000000 0.000009 -0.000683 0.000274 20 H 0.000001 0.000011 0.000630 -0.002287 0.008743 21 C 0.073297 0.017927 -0.087612 -0.103889 -0.123548 22 C 0.000581 -0.050832 0.411592 -0.065441 0.020993 23 C 0.028497 0.451433 -0.037819 0.025463 -0.005982 24 C -0.522918 -0.075620 0.031991 0.000295 0.001062 25 C 0.311916 0.015780 -0.001491 -0.002531 0.012137 26 C 0.056148 -0.014359 0.014216 0.040628 -0.014667 27 H 0.000180 0.000084 -0.000410 0.000027 0.003240 28 H 0.003911 -0.000298 0.000093 0.000020 -0.000021 29 N 0.397717 -0.010797 -0.000835 -0.000021 -0.000021 30 O -0.051864 0.004794 0.000233 0.000001 0.000002 31 O 7.835846 0.000514 0.000055 0.000001 0.000001 32 H 0.000514 0.522302 -0.005276 -0.000049 0.000021 33 H 0.000055 -0.005276 0.576948 0.004161 0.000044 34 H 0.000001 -0.000049 0.004161 0.562509 -0.025305 35 H 0.000001 0.000021 0.000044 -0.025305 0.548654 Mulliken charges: 1 1 C -0.553065 2 C 0.056478 3 C 0.850990 4 C -0.548732 5 C -0.333728 6 C 0.259245 7 C -0.099549 8 C -0.260425 9 H 0.083827 10 H 0.093046 11 O -0.448032 12 C -0.166074 13 H 0.134687 14 H 0.134042 15 H 0.138942 16 H 0.088772 17 H 0.108362 18 O -0.418457 19 H 0.273960 20 H 0.085152 21 C 1.052676 22 C -0.385936 23 C -0.384754 24 C 0.710750 25 C -0.333672 26 C -0.495259 27 H 0.104968 28 H 0.137899 29 N -0.074409 30 O -0.145380 31 O -0.146502 32 H 0.136421 33 H 0.089003 34 H 0.123638 35 H 0.131118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.298309 2 C 0.141630 3 C 0.850990 4 C -0.440370 5 C -0.244956 6 C 0.259245 7 C -0.006503 8 C -0.176599 11 O -0.448032 12 C 0.241598 18 O -0.144497 21 C 1.052676 22 C -0.296933 23 C -0.248333 24 C 0.710750 25 C -0.195773 26 C -0.390291 29 N -0.074409 30 O -0.145380 31 O -0.146502 Electronic spatial extent (au): = 10299.6135 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7690 Y= -0.5070 Z= -0.5006 Tot= 7.8016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.1551 YY= -112.3217 ZZ= -115.5266 XY= 6.7977 XZ= 1.0916 YZ= 1.6904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4873 YY= 13.3461 ZZ= 10.1412 XY= 6.7977 XZ= 1.0916 YZ= 1.6904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -483.8626 YYY= 0.2487 ZZZ= 15.8572 XYY= -4.0003 XXY= -62.2111 XXZ= -45.0371 XZZ= 4.8898 YZZ= -5.8513 YYZ= 2.2711 XYZ= -7.0865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13843.4526 YYYY= -765.1648 ZZZZ= -326.1321 XXXY= 259.4345 XXXZ= 179.6755 YYYX= -14.2279 YYYZ= 0.7712 ZZZX= 22.4959 ZZZY= -24.5800 XXYY= -2224.9632 XXZZ= -2100.6674 YYZZ= -186.5639 XXYZ= 37.5494 YYXZ= -12.8577 ZZXY= 11.2865 N-N= 1.407778093493D+03 E-N=-5.000936020856D+03 KE= 9.327981275004D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004317 -0.000001108 -0.000003406 2 6 0.000001653 -0.000001531 0.000001838 3 6 0.000002636 0.000016131 0.000002723 4 6 -0.000012913 -0.000007150 -0.000002963 5 6 0.000013880 -0.000006246 0.000008171 6 6 -0.000001039 0.000014063 -0.000012565 7 6 -0.000005231 -0.000007397 -0.000001920 8 6 0.000003439 -0.000006345 0.000001493 9 1 -0.000001080 0.000000306 0.000001607 10 1 0.000000800 0.000000697 -0.000000440 11 8 0.000000687 0.000000515 0.000012062 12 6 0.000000178 -0.000001158 -0.000004274 13 1 -0.000000948 0.000001037 -0.000000328 14 1 0.000001270 -0.000000063 0.000001583 15 1 -0.000000587 -0.000000844 -0.000000956 16 1 -0.000001200 0.000000307 0.000000356 17 1 0.000001132 -0.000000315 0.000001452 18 8 -0.000002281 -0.000004843 0.000000032 19 1 0.000002929 0.000000158 0.000000089 20 1 -0.000001825 0.000001520 0.000002239 21 6 -0.000000920 0.000002798 -0.000003116 22 6 -0.000000714 -0.000002268 -0.000001602 23 6 -0.000001319 -0.000001987 -0.000001111 24 6 -0.000001373 0.000002754 0.000000512 25 6 -0.000007937 -0.000003822 -0.000001634 26 6 0.000006530 0.000000324 0.000000329 27 1 -0.000002674 -0.000001426 0.000000318 28 1 0.000000637 0.000001541 0.000000115 29 7 -0.000005035 -0.000002106 -0.000006329 30 8 0.000006266 -0.000002843 0.000003557 31 8 0.000003788 0.000005596 0.000002703 32 1 0.000000273 -0.000000539 0.000000400 33 1 -0.000000723 -0.000000023 -0.000000188 34 1 -0.000001867 0.000003604 -0.000000371 35 1 -0.000000750 0.000000665 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016131 RMS 0.000004308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011281 RMS 0.000002533 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00569 0.00653 0.00751 0.00751 Eigenvalues --- 0.01281 0.01414 0.01505 0.01516 0.01803 Eigenvalues --- 0.02131 0.02138 0.02146 0.02166 0.02169 Eigenvalues --- 0.02179 0.02186 0.02189 0.02194 0.02197 Eigenvalues --- 0.02204 0.02226 0.02232 0.02243 0.02253 Eigenvalues --- 0.02254 0.03962 0.04937 0.05435 0.05461 Eigenvalues --- 0.07768 0.09430 0.10052 0.10661 0.12930 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 0.17430 0.20109 0.21994 Eigenvalues --- 0.22000 0.22000 0.22966 0.22979 0.23999 Eigenvalues --- 0.24000 0.24995 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28429 0.30863 Eigenvalues --- 0.31498 0.33937 0.34340 0.34343 0.34445 Eigenvalues --- 0.34610 0.35076 0.35368 0.35491 0.35552 Eigenvalues --- 0.35604 0.35657 0.35732 0.35878 0.35939 Eigenvalues --- 0.35941 0.40835 0.42315 0.42377 0.42537 Eigenvalues --- 0.42544 0.42826 0.46160 0.46349 0.46373 Eigenvalues --- 0.46795 0.46838 0.47632 0.47822 0.47904 Eigenvalues --- 0.52415 0.54599 0.92525 0.92664 RFO step: Lambda=-1.31173872D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054946 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 2.91211 0.00001 0.00000 0.00003 0.00003 2.91214 R2 2.85073 0.00001 0.00000 0.00002 0.00002 2.85074 R3 2.06313 -0.00000 0.00000 -0.00001 -0.00001 2.06312 R4 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R5 2.86276 0.00000 0.00000 0.00001 0.00001 2.86277 R6 2.70435 -0.00000 0.00000 -0.00001 -0.00001 2.70434 R7 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 R8 2.63107 -0.00001 0.00000 -0.00001 -0.00001 2.63105 R9 2.64135 0.00001 0.00000 0.00001 0.00001 2.64137 R10 2.63156 0.00001 0.00000 0.00002 0.00002 2.63159 R11 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R12 2.63729 -0.00001 0.00000 -0.00002 -0.00002 2.63727 R13 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R14 2.64019 0.00001 0.00000 0.00001 0.00001 2.64021 R15 2.57504 0.00000 0.00000 0.00001 0.00001 2.57505 R16 2.61673 -0.00000 0.00000 -0.00001 -0.00001 2.61672 R17 2.04621 -0.00000 0.00000 -0.00000 -0.00000 2.04621 R18 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R19 2.68524 -0.00000 0.00000 -0.00000 -0.00000 2.68524 R20 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 R23 1.82190 -0.00000 0.00000 -0.00000 -0.00000 1.82190 R24 2.64221 0.00000 0.00000 0.00001 0.00001 2.64221 R25 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R26 2.62159 0.00000 0.00000 0.00000 0.00000 2.62160 R27 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R28 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R29 2.04174 0.00000 0.00000 0.00000 0.00000 2.04174 R30 2.62545 -0.00000 0.00000 -0.00001 -0.00001 2.62545 R31 2.78005 -0.00000 0.00000 -0.00001 -0.00001 2.78004 R32 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R33 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R34 2.04503 -0.00000 0.00000 -0.00001 -0.00001 2.04502 R35 2.31791 0.00000 0.00000 0.00000 0.00000 2.31791 R36 2.31729 0.00000 0.00000 0.00000 0.00000 2.31729 A1 1.98559 0.00001 0.00000 0.00003 0.00003 1.98563 A2 1.88256 -0.00000 0.00000 -0.00000 -0.00000 1.88256 A3 1.87916 -0.00000 0.00000 0.00000 0.00000 1.87916 A4 1.91488 -0.00000 0.00000 -0.00003 -0.00003 1.91486 A5 1.92609 -0.00000 0.00000 0.00000 0.00000 1.92609 A6 1.87154 0.00000 0.00000 -0.00001 -0.00001 1.87154 A7 1.95660 0.00000 0.00000 0.00001 0.00001 1.95661 A8 1.85570 0.00000 0.00000 0.00001 0.00001 1.85571 A9 1.88636 0.00000 0.00000 0.00002 0.00002 1.88638 A10 1.96077 0.00000 0.00000 0.00001 0.00001 1.96078 A11 1.89198 -0.00000 0.00000 -0.00002 -0.00002 1.89197 A12 1.91081 -0.00000 0.00000 -0.00003 -0.00003 1.91079 A13 2.11703 0.00001 0.00000 0.00003 0.00003 2.11706 A14 2.10555 -0.00001 0.00000 -0.00003 -0.00003 2.10552 A15 2.06044 -0.00000 0.00000 -0.00000 -0.00000 2.06044 A16 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A17 2.08464 0.00000 0.00000 0.00001 0.00001 2.08465 A18 2.07884 -0.00000 0.00000 -0.00001 -0.00001 2.07883 A19 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A20 2.08197 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A21 2.11217 0.00000 0.00000 0.00001 0.00001 2.11217 A22 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 A23 2.17555 0.00000 0.00000 0.00001 0.00001 2.17556 A24 2.02263 -0.00000 0.00000 -0.00001 -0.00001 2.02262 A25 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A26 2.07216 -0.00000 0.00000 -0.00001 -0.00001 2.07216 A27 2.11606 0.00000 0.00000 0.00001 0.00001 2.11607 A28 2.11729 -0.00000 0.00000 -0.00000 -0.00000 2.11729 A29 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A30 2.07812 0.00000 0.00000 0.00000 0.00000 2.07812 A31 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 A32 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A33 1.94351 0.00000 0.00000 0.00001 0.00001 1.94352 A34 1.84748 -0.00000 0.00000 -0.00001 -0.00001 1.84747 A35 1.91123 0.00000 0.00000 0.00000 0.00000 1.91123 A36 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A37 1.90837 -0.00000 0.00000 -0.00000 -0.00000 1.90837 A38 1.89324 -0.00000 0.00000 -0.00002 -0.00002 1.89322 A39 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A40 2.11380 0.00000 0.00000 0.00001 0.00001 2.11382 A41 2.06838 -0.00000 0.00000 -0.00001 -0.00001 2.06837 A42 2.11704 0.00000 0.00000 0.00001 0.00001 2.11704 A43 2.08714 0.00000 0.00000 0.00000 0.00000 2.08715 A44 2.07898 -0.00000 0.00000 -0.00001 -0.00001 2.07897 A45 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A46 2.12383 -0.00000 0.00000 -0.00000 -0.00000 2.12383 A47 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A48 2.12288 0.00000 0.00000 0.00001 0.00001 2.12289 A49 2.07940 -0.00000 0.00000 -0.00001 -0.00001 2.07940 A50 2.08090 -0.00000 0.00000 0.00000 0.00000 2.08090 A51 2.07475 -0.00000 0.00000 -0.00000 -0.00000 2.07475 A52 2.08692 0.00000 0.00000 0.00001 0.00001 2.08693 A53 2.12151 -0.00000 0.00000 -0.00001 -0.00001 2.12151 A54 2.11286 0.00000 0.00000 0.00000 0.00000 2.11287 A55 2.08392 0.00000 0.00000 0.00001 0.00001 2.08392 A56 2.08636 -0.00000 0.00000 -0.00001 -0.00001 2.08634 A57 2.05585 -0.00001 0.00000 -0.00002 -0.00002 2.05582 A58 2.05591 -0.00001 0.00000 -0.00002 -0.00002 2.05589 A59 2.17142 0.00001 0.00000 0.00005 0.00005 2.17147 D1 2.99999 -0.00000 0.00000 -0.00045 -0.00045 2.99954 D2 -1.13420 -0.00000 0.00000 -0.00043 -0.00043 -1.13463 D3 0.91591 -0.00000 0.00000 -0.00044 -0.00044 0.91547 D4 0.87157 -0.00000 0.00000 -0.00043 -0.00043 0.87113 D5 3.02056 -0.00000 0.00000 -0.00041 -0.00041 3.02015 D6 -1.21251 -0.00000 0.00000 -0.00043 -0.00043 -1.21294 D7 -1.14294 -0.00000 0.00000 -0.00042 -0.00042 -1.14336 D8 1.00605 0.00000 0.00000 -0.00040 -0.00040 1.00565 D9 3.05617 -0.00000 0.00000 -0.00042 -0.00042 3.05575 D10 -1.67140 0.00000 0.00000 0.00007 0.00007 -1.67133 D11 1.45810 0.00000 0.00000 0.00007 0.00007 1.45817 D12 0.43904 0.00000 0.00000 0.00006 0.00006 0.43910 D13 -2.71465 0.00000 0.00000 0.00006 0.00006 -2.71459 D14 2.49754 -0.00000 0.00000 0.00004 0.00004 2.49758 D15 -0.65615 -0.00000 0.00000 0.00004 0.00004 -0.65611 D16 1.33471 -0.00000 0.00000 -0.00009 -0.00009 1.33462 D17 -1.78700 0.00000 0.00000 -0.00003 -0.00003 -1.78703 D18 -0.75384 -0.00000 0.00000 -0.00012 -0.00012 -0.75396 D19 2.40763 -0.00000 0.00000 -0.00006 -0.00006 2.40758 D20 -2.86770 0.00000 0.00000 -0.00008 -0.00008 -2.86777 D21 0.29377 0.00000 0.00000 -0.00001 -0.00001 0.29376 D22 -3.12967 0.00000 0.00000 0.00012 0.00012 -3.12955 D23 -0.98330 0.00000 0.00000 0.00014 0.00014 -0.98316 D24 1.11972 0.00000 0.00000 0.00010 0.00010 1.11983 D25 -3.11789 0.00000 0.00000 0.00009 0.00009 -3.11780 D26 0.03625 0.00000 0.00000 0.00007 0.00007 0.03633 D27 0.00433 0.00000 0.00000 0.00003 0.00003 0.00435 D28 -3.12472 0.00000 0.00000 0.00001 0.00001 -3.12471 D29 3.11364 -0.00000 0.00000 -0.00009 -0.00009 3.11355 D30 -0.03200 -0.00000 0.00000 -0.00010 -0.00010 -0.03210 D31 -0.00870 -0.00000 0.00000 -0.00003 -0.00003 -0.00873 D32 3.12884 -0.00000 0.00000 -0.00004 -0.00004 3.12880 D33 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D34 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D35 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D36 -0.00803 0.00000 0.00000 0.00002 0.00002 -0.00801 D37 -0.00623 -0.00000 0.00000 -0.00002 -0.00002 -0.00625 D38 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D39 3.13393 -0.00000 0.00000 -0.00003 -0.00003 3.13390 D40 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D41 0.00196 0.00000 0.00000 0.00002 0.00002 0.00198 D42 -3.13008 0.00000 0.00000 0.00002 0.00002 -3.13007 D43 3.13775 -0.00000 0.00000 -0.00001 -0.00001 3.13773 D44 0.00570 -0.00000 0.00000 -0.00002 -0.00002 0.00568 D45 -0.00441 -0.00000 0.00000 -0.00021 -0.00021 -0.00462 D46 -3.13986 -0.00000 0.00000 -0.00017 -0.00017 -3.14003 D47 0.00564 0.00000 0.00000 0.00001 0.00001 0.00565 D48 -3.13192 0.00000 0.00000 0.00002 0.00002 -3.13190 D49 3.13744 0.00000 0.00000 0.00001 0.00001 3.13745 D50 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D51 -1.06742 0.00000 0.00000 0.00018 0.00018 -1.06725 D52 1.07118 0.00000 0.00000 0.00019 0.00019 1.07136 D53 -3.13976 0.00000 0.00000 0.00018 0.00018 -3.13958 D54 3.12670 0.00000 0.00000 0.00000 0.00000 3.12670 D55 -0.02266 0.00000 0.00000 0.00002 0.00002 -0.02265 D56 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D57 3.13071 0.00000 0.00000 0.00002 0.00002 3.13073 D58 -3.12884 -0.00000 0.00000 -0.00001 -0.00001 -3.12885 D59 0.00171 -0.00000 0.00000 -0.00003 -0.00003 0.00168 D60 0.00088 -0.00000 0.00000 -0.00001 -0.00001 0.00087 D61 3.13143 -0.00000 0.00000 -0.00003 -0.00003 3.13140 D62 0.00273 0.00000 0.00000 0.00002 0.00002 0.00275 D63 3.13826 0.00000 0.00000 0.00001 0.00001 3.13827 D64 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D65 0.00441 -0.00000 0.00000 -0.00000 -0.00000 0.00440 D66 -0.00011 -0.00000 0.00000 -0.00003 -0.00003 -0.00014 D67 3.13829 -0.00000 0.00000 -0.00003 -0.00003 3.13826 D68 -3.13577 -0.00000 0.00000 -0.00002 -0.00002 -3.13579 D69 0.00264 -0.00000 0.00000 -0.00003 -0.00003 0.00262 D70 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00202 D71 3.14030 0.00000 0.00000 0.00001 0.00001 3.14030 D72 -3.14045 0.00000 0.00000 0.00002 0.00002 -3.14042 D73 0.00189 0.00000 0.00000 0.00001 0.00001 0.00190 D74 0.00735 0.00000 0.00000 0.00022 0.00022 0.00757 D75 -3.13489 -0.00000 0.00000 -0.00003 -0.00003 -3.13493 D76 -3.13735 0.00000 0.00000 0.00022 0.00022 -3.13713 D77 0.00359 -0.00000 0.00000 -0.00004 -0.00004 0.00356 D78 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D79 -3.12890 0.00000 0.00000 0.00002 0.00002 -3.12888 D80 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D81 0.01193 0.00000 0.00000 0.00003 0.00003 0.01196 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001853 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-6.558694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000137 0.000741 0.000109 2 6 0 -0.000138 0.000599 1.541148 3 6 0 1.403418 0.000373 2.111225 4 6 0 2.178438 1.156927 2.125604 5 6 0 3.479054 1.153778 2.623252 6 6 0 4.027397 -0.030710 3.117177 7 6 0 3.259433 -1.197843 3.112392 8 6 0 1.966115 -1.174372 2.618228 9 1 0 1.380387 -2.087898 2.630363 10 1 0 3.692902 -2.107660 3.508384 11 8 0 5.285806 -0.148631 3.626427 12 6 0 6.113985 1.005567 3.659527 13 1 0 6.295243 1.394800 2.653198 14 1 0 5.676803 1.791929 4.282125 15 1 0 7.056440 0.682593 4.096141 16 1 0 4.048160 2.072801 2.621455 17 1 0 1.758975 2.083896 1.752550 18 8 0 -0.750590 1.150779 1.943494 19 1 0 -0.761135 1.187004 2.906864 20 1 0 -0.512641 -0.908398 1.881759 21 6 0 -1.366856 -0.194488 -0.607906 22 6 0 -1.789322 -1.467193 -1.003770 23 6 0 -3.048621 -1.671393 -1.548782 24 6 0 -3.892527 -0.580017 -1.700410 25 6 0 -3.504924 0.699047 -1.320955 26 6 0 -2.243626 0.882208 -0.775921 27 1 0 -1.935063 1.871985 -0.465695 28 1 0 -4.188293 1.525129 -1.455100 29 7 0 -5.228889 -0.783013 -2.281070 30 8 0 -5.545583 -1.923626 -2.602336 31 8 0 -5.951399 0.199320 -2.410344 32 1 0 -3.380386 -2.651542 -1.859575 33 1 0 -1.119951 -2.312581 -0.890817 34 1 0 0.668922 -0.794308 -0.334843 35 1 0 0.431779 0.948647 -0.331592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541039 0.000000 3 C 2.535109 1.514911 0.000000 4 C 3.255869 2.534734 1.392294 0.000000 5 C 4.507233 3.821721 2.429153 1.392576 0.000000 6 C 5.092949 4.325030 2.810369 2.410881 1.395583 7 C 4.663443 3.811807 2.425458 2.772588 2.411973 8 C 3.478733 2.531168 1.397751 2.392220 2.776562 9 H 3.631321 2.730212 2.151954 3.379431 3.861724 10 H 5.512884 4.685437 3.411392 3.855284 3.386173 11 O 6.411995 5.684352 4.170249 3.689538 2.442740 12 C 7.196075 6.548281 5.059358 4.226625 2.835259 13 H 6.972380 6.543109 5.115478 4.157285 2.826642 14 H 7.332917 6.553585 5.117060 4.158409 2.826517 15 H 8.187654 7.535807 6.030089 5.282320 3.897320 16 H 5.249152 4.674377 3.398523 2.140223 1.080967 17 H 3.241151 2.734830 2.143860 1.083692 2.140540 18 O 2.379604 1.431074 2.447716 2.934690 4.283920 19 H 3.230413 1.962614 2.593535 3.041770 4.249794 20 H 2.151697 1.097703 2.133026 3.401020 4.553681 21 C 1.508549 2.554293 3.886652 4.676271 5.978382 22 C 2.522655 3.439796 4.695799 5.694042 6.912349 23 C 3.806357 4.651502 6.000925 6.987321 8.246090 24 C 4.287160 5.098578 6.550759 7.383222 8.720109 25 C 3.810036 4.578536 6.029911 6.662509 8.033648 26 C 2.532281 3.343543 4.734360 5.296127 6.661621 27 H 2.731752 3.357594 4.613990 4.913963 6.274559 28 H 4.688501 5.370506 6.805202 7.313841 8.692472 29 N 5.758289 6.524050 7.993337 8.834627 10.179971 30 O 6.420894 7.184919 8.614409 9.565758 10.872961 31 O 6.423958 7.146417 8.635826 9.358744 10.732266 32 H 4.681785 5.479493 6.759044 7.828577 9.034828 33 H 2.720145 3.538253 4.552955 5.658238 6.746494 34 H 1.091758 2.144495 2.674743 3.484216 4.521306 35 H 1.093207 2.143012 2.794756 3.021922 4.249597 6 7 8 9 10 6 C 0.000000 7 C 1.397137 0.000000 8 C 2.409522 1.384709 0.000000 9 H 3.387576 2.134329 1.085243 0.000000 10 H 2.139778 1.082808 2.155272 2.473669 0.000000 11 O 1.362657 2.339073 3.617866 4.472716 2.527660 12 C 2.392041 3.647306 4.800132 5.747665 3.946729 13 H 2.718543 4.018557 5.034205 6.023745 4.446430 14 H 2.720231 4.018792 5.033558 6.020013 4.443121 15 H 3.262249 4.349835 5.616400 6.483957 4.409575 16 H 2.161234 3.400033 3.857338 4.942520 4.288252 17 H 3.388141 3.856209 3.377664 4.279923 4.938842 18 O 5.059902 4.791933 3.638967 3.937242 5.728082 19 H 4.945412 4.679178 3.619020 3.922697 5.572709 20 H 4.786287 3.978288 2.599493 2.352697 4.665912 21 C 6.557518 6.020788 4.740972 4.649595 6.797443 22 C 7.271857 6.519606 5.225698 4.862022 7.129132 23 C 8.633253 7.857629 6.539005 6.103675 8.438803 24 C 9.286338 8.642644 7.302573 6.988055 9.327591 25 C 8.772994 8.307182 6.997080 6.873590 9.110918 26 C 7.437429 7.051896 5.785472 5.792906 7.908030 27 H 7.211668 7.014937 5.831815 6.021500 7.956436 28 H 9.530158 9.151239 7.858501 7.794560 9.997328 29 N 10.741781 10.065442 8.713459 8.337112 10.717781 30 O 11.310964 10.522033 9.178305 8.682004 11.078104 31 O 11.409766 10.830147 9.479483 9.186685 11.548422 32 H 9.301186 8.421454 7.128662 6.568272 8.896190 33 H 6.911306 6.037162 4.809649 4.324452 6.523689 34 H 4.876359 4.330937 3.247736 3.312401 5.063570 35 H 5.077560 4.946116 3.944976 4.346681 5.892483 11 12 13 14 15 11 O 0.000000 12 C 1.420968 0.000000 13 H 2.085262 1.094099 0.000000 14 H 2.085328 1.094130 1.787059 0.000000 15 H 2.011644 1.087734 1.780096 1.780060 0.000000 16 H 2.734319 2.546412 2.347355 2.342903 3.627275 17 H 4.575382 4.874983 4.675868 4.672619 5.959798 18 O 6.399906 7.077305 7.085689 6.869618 8.111892 19 H 6.234356 6.918577 7.063993 6.610925 7.923591 20 H 6.102712 7.122913 7.228217 7.166780 8.045230 21 C 7.886038 8.695637 8.477523 8.801784 9.687582 22 C 8.557731 9.503849 9.323337 9.711106 10.434470 23 C 9.927954 10.874095 10.694203 11.051113 11.811802 24 C 10.620879 11.461818 11.253642 11.532083 12.452873 25 C 10.122849 10.836169 10.598172 10.811707 11.869608 26 C 8.782689 9.462456 9.215958 9.441643 10.500859 27 H 8.542207 9.085996 8.814372 8.971551 10.152445 28 H 10.880346 11.513743 11.260534 11.415211 12.568618 29 N 12.077242 12.928670 12.723816 12.986146 13.919271 30 O 12.620106 13.554949 13.373024 13.680026 14.507686 31 O 12.760817 13.530220 13.305971 13.510760 14.552380 32 H 10.557635 11.574887 11.417346 11.810909 12.470538 33 H 8.131537 9.167637 9.016087 9.476402 10.034649 34 H 6.117530 6.988795 6.736176 7.285869 7.912979 35 H 6.358578 6.944043 6.594561 7.036177 7.972561 16 17 18 19 20 16 H 0.000000 17 H 2.448568 0.000000 18 O 4.933331 2.684229 0.000000 19 H 4.898512 2.913385 0.964109 0.000000 20 H 5.498691 3.759090 2.073798 2.345911 0.000000 21 C 6.700132 4.531403 2.949436 3.824792 2.727230 22 C 7.729813 5.726949 4.076654 4.836836 3.204441 23 C 9.042907 6.936423 5.043966 5.766785 4.333817 24 C 9.421808 7.138546 5.113263 5.844224 4.935929 25 C 8.630114 6.250830 4.295003 5.063688 4.668513 26 C 7.248878 4.884469 3.113921 3.981656 3.642230 27 H 6.735710 4.314098 2.779804 3.636133 3.906962 28 H 9.206378 6.780209 4.848544 5.557560 5.528752 29 N 10.874468 8.562681 6.453035 7.124356 6.291889 30 O 11.631824 9.401162 7.287558 7.932103 6.816767 31 O 11.349894 8.962766 6.849058 7.495803 7.016357 32 H 9.878377 7.866692 5.986385 6.656865 5.025942 33 H 7.633938 5.882569 4.490502 5.176700 3.166660 34 H 5.327219 3.718801 3.314996 4.059474 2.514445 35 H 4.802335 2.719171 2.571939 3.459401 3.039649 21 22 23 24 25 21 C 0.000000 22 C 1.398200 0.000000 23 C 2.427927 1.387288 0.000000 24 C 2.778706 2.386599 1.387900 0.000000 25 C 2.424495 2.781455 2.424686 1.389326 0.000000 26 C 1.398652 2.403745 2.786792 2.389907 1.386176 27 H 2.147881 3.385391 3.868929 3.371720 2.138157 28 H 3.411059 3.861702 3.394904 2.139928 1.080462 29 N 4.249839 3.732320 2.465569 1.471135 2.467869 30 O 4.942614 4.107705 2.721841 2.313299 3.561551 31 O 4.941852 4.698787 3.559210 2.313077 2.724286 32 H 3.414394 2.160224 1.080441 2.139822 3.395890 33 H 2.151120 1.084203 2.136307 3.368144 3.865620 34 H 2.139800 2.634996 4.007874 4.766289 4.541313 35 H 2.148999 3.349835 4.523200 4.786449 4.066789 26 27 28 29 30 26 C 0.000000 27 H 1.082178 0.000000 28 H 2.157860 2.485211 0.000000 29 N 3.735001 4.603681 2.663191 0.000000 30 O 4.702278 5.657539 3.879729 1.226583 0.000000 31 O 4.109167 4.765544 2.403914 1.226259 2.169896 32 H 3.867029 4.949156 4.273276 2.661959 2.402007 33 H 3.388587 4.284358 4.945821 4.599538 4.760966 34 H 3.389423 3.729207 5.497936 6.210645 6.710958 35 H 2.712864 2.544107 4.789537 6.232357 7.009643 31 32 33 34 35 31 O 0.000000 32 H 3.878256 0.000000 33 H 5.653450 2.482529 0.000000 34 H 7.008827 4.708611 2.411292 0.000000 35 H 6.754825 5.461565 3.654614 1.759017 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115905 -0.045538 -0.687074 2 6 0 -0.663723 -0.139101 0.638908 3 6 0 -2.156020 0.024150 0.435547 4 6 0 -2.933468 -1.010426 -0.077977 5 6 0 -4.300559 -0.854382 -0.292405 6 6 0 -4.912845 0.363285 0.007673 7 6 0 -4.145338 1.408725 0.527269 8 6 0 -2.788122 1.233416 0.738579 9 1 0 -2.208601 2.052889 1.151340 10 1 0 -4.634576 2.344747 0.765976 11 8 0 -6.239142 0.626092 -0.161741 12 6 0 -7.071444 -0.399807 -0.685148 13 1 0 -6.753269 -0.697712 -1.688677 14 1 0 -7.083097 -1.276293 -0.030353 15 1 0 -8.071297 0.025540 -0.735550 16 1 0 -4.871553 -1.682259 -0.688732 17 1 0 -2.469413 -1.962819 -0.305988 18 8 0 -0.328392 -1.405830 1.214168 19 1 0 -0.810035 -1.501689 2.043828 20 1 0 -0.313606 0.666239 1.297541 21 6 0 1.613611 -0.008153 -0.510446 22 6 0 2.292241 1.214052 -0.485128 23 6 0 3.666750 1.271602 -0.306292 24 6 0 4.367866 0.083502 -0.154230 25 6 0 3.726863 -1.148900 -0.177215 26 6 0 2.352545 -1.185379 -0.354426 27 1 0 1.840726 -2.138841 -0.362199 28 1 0 4.305609 -2.053298 -0.056738 29 7 0 5.826401 0.131175 0.031885 30 8 0 6.364527 1.233214 0.052794 31 8 0 6.422018 -0.933434 0.156621 32 1 0 4.197880 2.212317 -0.288723 33 1 0 1.737981 2.136845 -0.614537 34 1 0 -0.216070 0.854702 -1.207934 35 1 0 -0.173142 -0.901219 -1.303000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171737 0.1002843 0.0969029 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7720131913 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.87D-07 NBFU= 628 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237240/Gau-2855720.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000101 -0.000001 -0.000001 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) = -936.457543143 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001852 -0.000003663 0.000000046 2 6 0.000002267 -0.000001936 0.000001339 3 6 0.000001223 0.000009208 -0.000001367 4 6 -0.000005623 -0.000004247 -0.000001873 5 6 0.000005311 -0.000002900 0.000004505 6 6 -0.000000028 0.000005901 -0.000006843 7 6 -0.000003959 -0.000003471 -0.000001849 8 6 0.000003458 -0.000004437 0.000001824 9 1 -0.000000215 0.000000347 0.000000120 10 1 0.000000578 0.000000255 -0.000000062 11 8 -0.000002112 0.000000986 0.000008231 12 6 0.000001209 -0.000001358 -0.000004178 13 1 -0.000001239 0.000000730 0.000000375 14 1 0.000000277 -0.000000181 0.000001176 15 1 0.000000486 0.000000262 -0.000000479 16 1 -0.000000642 0.000000544 0.000000379 17 1 0.000000306 0.000000727 0.000000503 18 8 -0.000004314 -0.000000396 -0.000002990 19 1 0.000001039 0.000000751 0.000000213 20 1 0.000000218 -0.000000462 -0.000001205 21 6 -0.000000508 0.000004515 0.000000456 22 6 -0.000000987 -0.000001617 0.000000365 23 6 0.000003180 -0.000000034 -0.000001293 24 6 0.000003990 0.000004142 -0.000008299 25 6 -0.000002187 -0.000001811 -0.000001919 26 6 0.000003137 -0.000001694 0.000002502 27 1 -0.000000204 0.000000881 0.000000768 28 1 0.000000761 0.000000148 0.000000165 29 7 -0.000011943 -0.000006222 0.000035947 30 8 0.000001951 0.000005058 -0.000013121 31 8 0.000003368 -0.000001213 -0.000014358 32 1 0.000000528 0.000000259 0.000000177 33 1 0.000000165 0.000000036 -0.000000098 34 1 -0.000000724 0.000000223 -0.000001055 35 1 -0.000000618 0.000000669 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035947 RMS 0.000004954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014509 RMS 0.000002545 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.98D-09 DEPred=-6.56D-09 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.44D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00117 0.00549 0.00636 0.00713 0.00986 Eigenvalues --- 0.01321 0.01493 0.01516 0.01803 0.01857 Eigenvalues --- 0.02131 0.02140 0.02147 0.02166 0.02167 Eigenvalues --- 0.02179 0.02189 0.02192 0.02197 0.02204 Eigenvalues --- 0.02226 0.02231 0.02235 0.02252 0.02253 Eigenvalues --- 0.03470 0.04523 0.05017 0.05437 0.05704 Eigenvalues --- 0.07968 0.09445 0.10064 0.10662 0.12914 Eigenvalues --- 0.15847 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.17474 0.20127 0.21994 Eigenvalues --- 0.22000 0.22287 0.22959 0.23023 0.23928 Eigenvalues --- 0.24000 0.24374 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26247 0.28796 0.30862 Eigenvalues --- 0.31577 0.33938 0.34339 0.34344 0.34446 Eigenvalues --- 0.34566 0.35076 0.35369 0.35491 0.35551 Eigenvalues --- 0.35657 0.35706 0.35823 0.35879 0.35939 Eigenvalues --- 0.35957 0.40849 0.42283 0.42337 0.42521 Eigenvalues --- 0.42599 0.42827 0.44808 0.46173 0.46353 Eigenvalues --- 0.46569 0.46838 0.47623 0.47826 0.47896 Eigenvalues --- 0.52374 0.54599 0.92537 0.92698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.47831306D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00156011 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91214 -0.00000 0.00006 0.00003 0.00010 2.91224 R2 2.85074 -0.00000 0.00004 0.00002 0.00006 2.85080 R3 2.06312 -0.00000 -0.00002 -0.00001 -0.00003 2.06309 R4 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R5 2.86277 -0.00000 0.00002 0.00001 0.00003 2.86280 R6 2.70434 0.00000 -0.00002 -0.00001 -0.00003 2.70431 R7 2.07436 -0.00000 0.00000 0.00000 0.00000 2.07436 R8 2.63105 -0.00000 -0.00003 -0.00002 -0.00005 2.63101 R9 2.64137 0.00000 0.00003 0.00002 0.00005 2.64141 R10 2.63159 0.00000 0.00005 0.00003 0.00008 2.63166 R11 2.04788 0.00000 -0.00001 -0.00000 -0.00001 2.04787 R12 2.63727 -0.00000 -0.00004 -0.00003 -0.00006 2.63720 R13 2.04273 0.00000 -0.00000 -0.00000 -0.00000 2.04273 R14 2.64021 0.00000 0.00003 0.00002 0.00005 2.64026 R15 2.57505 0.00000 0.00001 0.00001 0.00002 2.57507 R16 2.61672 -0.00000 -0.00001 -0.00001 -0.00002 2.61670 R17 2.04621 -0.00000 -0.00000 -0.00000 -0.00000 2.04621 R18 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R19 2.68524 -0.00000 -0.00001 -0.00000 -0.00001 2.68523 R20 2.06755 -0.00000 0.00000 0.00000 0.00001 2.06755 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.05552 0.00000 -0.00000 -0.00000 -0.00001 2.05551 R23 1.82190 0.00000 -0.00000 0.00000 0.00000 1.82190 R24 2.64221 0.00000 0.00002 0.00001 0.00003 2.64225 R25 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R26 2.62160 -0.00000 0.00000 0.00000 0.00000 2.62160 R27 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R28 2.62275 0.00000 0.00000 0.00000 0.00001 2.62276 R29 2.04174 -0.00000 0.00000 0.00000 0.00000 2.04174 R30 2.62545 -0.00000 -0.00001 -0.00001 -0.00002 2.62543 R31 2.78004 0.00000 -0.00003 -0.00001 -0.00004 2.78001 R32 2.61949 0.00000 0.00002 0.00002 0.00004 2.61953 R33 2.04178 -0.00000 0.00000 0.00000 0.00001 2.04178 R34 2.04502 0.00000 -0.00001 -0.00000 -0.00002 2.04500 R35 2.31791 -0.00000 0.00000 -0.00000 -0.00000 2.31791 R36 2.31729 -0.00000 0.00000 0.00000 0.00001 2.31730 A1 1.98563 -0.00000 0.00006 0.00002 0.00009 1.98571 A2 1.88256 0.00000 -0.00001 0.00002 0.00001 1.88257 A3 1.87916 -0.00000 0.00001 -0.00001 -0.00001 1.87915 A4 1.91486 0.00000 -0.00005 -0.00002 -0.00007 1.91479 A5 1.92609 0.00000 0.00000 -0.00001 -0.00001 1.92608 A6 1.87154 -0.00000 -0.00002 -0.00000 -0.00002 1.87151 A7 1.95661 0.00000 0.00002 0.00002 0.00004 1.95664 A8 1.85571 -0.00000 0.00002 -0.00001 0.00002 1.85573 A9 1.88638 0.00000 0.00004 0.00002 0.00006 1.88644 A10 1.96078 0.00000 0.00001 0.00001 0.00002 1.96080 A11 1.89197 -0.00000 -0.00004 -0.00001 -0.00005 1.89191 A12 1.91079 0.00000 -0.00006 -0.00003 -0.00009 1.91070 A13 2.11706 0.00000 0.00006 0.00004 0.00010 2.11716 A14 2.10552 -0.00000 -0.00006 -0.00004 -0.00010 2.10542 A15 2.06044 0.00000 -0.00000 -0.00000 -0.00000 2.06044 A16 2.11964 -0.00000 0.00001 0.00000 0.00001 2.11965 A17 2.08465 0.00000 0.00001 0.00001 0.00002 2.08467 A18 2.07883 -0.00000 -0.00002 -0.00001 -0.00003 2.07880 A19 2.08905 -0.00000 -0.00001 -0.00001 -0.00001 2.08904 A20 2.08196 -0.00000 -0.00001 -0.00001 -0.00001 2.08195 A21 2.11217 0.00000 0.00001 0.00001 0.00003 2.11220 A22 2.08499 0.00000 0.00001 0.00001 0.00001 2.08500 A23 2.17556 -0.00000 0.00002 0.00001 0.00003 2.17560 A24 2.02262 -0.00000 -0.00003 -0.00002 -0.00005 2.02257 A25 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A26 2.07216 -0.00000 -0.00001 -0.00001 -0.00002 2.07214 A27 2.11607 0.00000 0.00001 0.00001 0.00002 2.11609 A28 2.11729 -0.00000 -0.00000 -0.00000 -0.00000 2.11729 A29 2.08777 -0.00000 -0.00000 -0.00000 -0.00001 2.08776 A30 2.07812 0.00000 0.00001 0.00001 0.00001 2.07813 A31 2.06764 -0.00000 0.00001 -0.00000 0.00000 2.06764 A32 1.94346 -0.00000 0.00000 0.00000 0.00000 1.94346 A33 1.94352 -0.00000 0.00002 0.00001 0.00003 1.94355 A34 1.84747 0.00000 -0.00003 -0.00001 -0.00004 1.84743 A35 1.91123 -0.00000 0.00001 0.00000 0.00001 1.91124 A36 1.90846 0.00000 0.00000 0.00000 0.00000 1.90847 A37 1.90837 -0.00000 -0.00001 -0.00000 -0.00001 1.90836 A38 1.89322 0.00000 -0.00003 -0.00002 -0.00005 1.89318 A39 2.10094 0.00000 -0.00001 -0.00000 -0.00001 2.10093 A40 2.11382 -0.00000 0.00002 0.00001 0.00003 2.11385 A41 2.06837 0.00000 -0.00001 -0.00001 -0.00002 2.06835 A42 2.11704 -0.00000 0.00001 0.00000 0.00001 2.11706 A43 2.08715 0.00000 0.00000 0.00000 0.00001 2.08715 A44 2.07897 0.00000 -0.00001 -0.00001 -0.00002 2.07895 A45 2.07045 0.00000 -0.00001 -0.00000 -0.00001 2.07044 A46 2.12383 -0.00000 -0.00000 -0.00000 -0.00001 2.12383 A47 2.08889 -0.00000 0.00001 0.00001 0.00002 2.08890 A48 2.12289 -0.00000 0.00001 0.00000 0.00001 2.12290 A49 2.07940 0.00000 -0.00001 -0.00000 -0.00002 2.07938 A50 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A51 2.07475 0.00000 -0.00001 -0.00000 -0.00001 2.07474 A52 2.08693 0.00000 0.00002 0.00002 0.00004 2.08697 A53 2.12151 -0.00000 -0.00002 -0.00001 -0.00003 2.12148 A54 2.11287 0.00000 0.00001 0.00000 0.00001 2.11288 A55 2.08392 0.00000 0.00002 0.00001 0.00003 2.08395 A56 2.08634 -0.00000 -0.00003 -0.00002 -0.00004 2.08630 A57 2.05582 0.00000 -0.00005 -0.00002 -0.00007 2.05575 A58 2.05589 0.00000 -0.00004 -0.00002 -0.00006 2.05584 A59 2.17147 -0.00001 0.00009 0.00004 0.00013 2.17160 D1 2.99954 0.00000 -0.00089 -0.00029 -0.00119 2.99836 D2 -1.13463 0.00000 -0.00085 -0.00027 -0.00112 -1.13575 D3 0.91547 0.00000 -0.00089 -0.00030 -0.00119 0.91429 D4 0.87113 0.00000 -0.00086 -0.00030 -0.00117 0.86997 D5 3.02015 0.00000 -0.00082 -0.00028 -0.00110 3.01904 D6 -1.21294 0.00000 -0.00086 -0.00031 -0.00117 -1.21410 D7 -1.14336 -0.00000 -0.00084 -0.00030 -0.00114 -1.14451 D8 1.00565 0.00000 -0.00080 -0.00028 -0.00108 1.00457 D9 3.05575 -0.00000 -0.00084 -0.00031 -0.00114 3.05461 D10 -1.67133 -0.00000 0.00013 0.00004 0.00017 -1.67116 D11 1.45817 -0.00000 0.00013 0.00002 0.00015 1.45833 D12 0.43910 0.00000 0.00013 0.00006 0.00019 0.43929 D13 -2.71459 -0.00000 0.00013 0.00005 0.00018 -2.71441 D14 2.49758 0.00000 0.00008 0.00004 0.00012 2.49770 D15 -0.65611 0.00000 0.00008 0.00003 0.00011 -0.65600 D16 1.33462 -0.00000 -0.00019 -0.00014 -0.00032 1.33429 D17 -1.78703 -0.00000 -0.00006 -0.00006 -0.00012 -1.78715 D18 -0.75396 0.00000 -0.00024 -0.00015 -0.00039 -0.75435 D19 2.40758 0.00000 -0.00011 -0.00007 -0.00018 2.40739 D20 -2.86777 -0.00000 -0.00015 -0.00011 -0.00026 -2.86803 D21 0.29376 -0.00000 -0.00002 -0.00003 -0.00005 0.29371 D22 -3.12955 0.00000 0.00024 0.00018 0.00042 -3.12913 D23 -0.98316 0.00000 0.00029 0.00021 0.00050 -0.98266 D24 1.11983 0.00000 0.00021 0.00017 0.00038 1.12021 D25 -3.11780 0.00000 0.00018 0.00011 0.00029 -3.11751 D26 0.03633 0.00000 0.00015 0.00010 0.00025 0.03657 D27 0.00435 -0.00000 0.00006 0.00003 0.00009 0.00444 D28 -3.12471 0.00000 0.00002 0.00002 0.00004 -3.12467 D29 3.11355 -0.00000 -0.00018 -0.00011 -0.00029 3.11326 D30 -0.03210 -0.00000 -0.00020 -0.00013 -0.00033 -0.03243 D31 -0.00873 -0.00000 -0.00006 -0.00004 -0.00009 -0.00883 D32 3.12880 -0.00000 -0.00008 -0.00005 -0.00013 3.12867 D33 0.00306 0.00000 -0.00000 0.00000 -0.00000 0.00306 D34 -3.13712 0.00000 0.00001 0.00001 0.00002 -3.13710 D35 3.13216 -0.00000 0.00003 0.00001 0.00004 3.13221 D36 -0.00801 0.00000 0.00004 0.00002 0.00006 -0.00795 D37 -0.00625 -0.00000 -0.00005 -0.00003 -0.00008 -0.00633 D38 -3.14146 0.00000 0.00003 0.00002 0.00004 -3.14141 D39 3.13390 -0.00000 -0.00006 -0.00004 -0.00010 3.13380 D40 -0.00131 -0.00000 0.00002 0.00001 0.00002 -0.00129 D41 0.00198 0.00000 0.00004 0.00003 0.00007 0.00206 D42 -3.13007 0.00000 0.00003 0.00002 0.00006 -3.13001 D43 3.13773 -0.00000 -0.00002 -0.00002 -0.00004 3.13769 D44 0.00568 -0.00000 -0.00003 -0.00002 -0.00005 0.00563 D45 -0.00462 -0.00000 -0.00041 -0.00035 -0.00076 -0.00538 D46 -3.14003 -0.00000 -0.00034 -0.00030 -0.00064 -3.14067 D47 0.00565 -0.00000 0.00001 0.00001 0.00002 0.00566 D48 -3.13190 0.00000 0.00003 0.00002 0.00005 -3.13185 D49 3.13745 -0.00000 0.00002 0.00001 0.00003 3.13748 D50 -0.00010 0.00000 0.00004 0.00003 0.00007 -0.00003 D51 -1.06725 0.00000 0.00035 0.00030 0.00065 -1.06660 D52 1.07136 0.00000 0.00038 0.00031 0.00068 1.07205 D53 -3.13958 0.00000 0.00036 0.00030 0.00066 -3.13891 D54 3.12670 -0.00000 0.00001 0.00000 0.00001 3.12671 D55 -0.02265 -0.00000 0.00003 0.00001 0.00004 -0.02260 D56 -0.00311 0.00000 0.00001 0.00001 0.00002 -0.00309 D57 3.13073 0.00000 0.00003 0.00003 0.00006 3.13078 D58 -3.12885 0.00000 -0.00002 -0.00001 -0.00004 -3.12889 D59 0.00168 -0.00000 -0.00006 -0.00003 -0.00009 0.00159 D60 0.00087 -0.00000 -0.00002 -0.00003 -0.00005 0.00082 D61 3.13140 -0.00000 -0.00006 -0.00005 -0.00011 3.13130 D62 0.00275 -0.00000 0.00004 0.00001 0.00005 0.00280 D63 3.13827 0.00000 0.00002 0.00001 0.00003 3.13831 D64 -3.13112 -0.00000 0.00001 -0.00000 0.00001 -3.13111 D65 0.00440 0.00000 -0.00001 0.00000 -0.00001 0.00440 D66 -0.00014 0.00000 -0.00006 -0.00002 -0.00008 -0.00022 D67 3.13826 0.00000 -0.00007 -0.00003 -0.00009 3.13817 D68 -3.13579 -0.00000 -0.00004 -0.00003 -0.00007 -3.13586 D69 0.00262 -0.00000 -0.00005 -0.00003 -0.00008 0.00253 D70 -0.00202 -0.00000 0.00004 0.00001 0.00005 -0.00197 D71 3.14030 -0.00000 0.00001 0.00000 0.00001 3.14032 D72 -3.14042 -0.00000 0.00005 0.00002 0.00006 -3.14036 D73 0.00190 -0.00000 0.00002 0.00001 0.00003 0.00193 D74 0.00757 -0.00001 0.00044 -0.00087 -0.00043 0.00715 D75 -3.13493 0.00001 -0.00006 0.00117 0.00111 -3.13382 D76 -3.13713 -0.00001 0.00044 -0.00087 -0.00044 -3.13757 D77 0.00356 0.00001 -0.00007 0.00117 0.00110 0.00465 D78 0.00164 0.00000 0.00000 0.00001 0.00002 0.00165 D79 -3.12888 0.00000 0.00004 0.00003 0.00007 -3.12881 D80 -3.14070 0.00000 0.00003 0.00002 0.00006 -3.14065 D81 0.01196 0.00000 0.00007 0.00004 0.00011 0.01207 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005101 0.001800 NO RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-2.239176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000561 0.002752 0.000519 2 6 0 -0.000552 0.002202 1.541608 3 6 0 1.403003 0.001408 2.111734 4 6 0 2.178599 1.157546 2.126157 5 6 0 3.479346 1.153668 2.623575 6 6 0 4.027162 -0.031150 3.117192 7 6 0 3.258565 -1.197899 3.112455 8 6 0 1.965174 -1.173699 2.618549 9 1 0 1.378937 -2.086898 2.630759 10 1 0 3.691653 -2.107970 3.508275 11 8 0 5.285592 -0.149832 3.626246 12 6 0 6.114716 1.003704 3.658586 13 1 0 6.295551 1.392663 2.652072 14 1 0 5.678665 1.790505 4.281424 15 1 0 7.057220 0.679990 4.094539 16 1 0 4.048890 2.072418 2.621828 17 1 0 1.759574 2.084786 1.753301 18 8 0 -0.750722 1.152430 1.944285 19 1 0 -0.760896 1.188563 2.907662 20 1 0 -0.513311 -0.906716 1.882048 21 6 0 -1.367084 -0.193528 -0.607671 22 6 0 -1.788458 -1.466550 -1.003737 23 6 0 -3.047524 -1.671748 -1.548914 24 6 0 -3.892304 -0.581047 -1.700556 25 6 0 -3.505844 0.698285 -1.320878 26 6 0 -2.244756 0.882436 -0.775642 27 1 0 -1.937138 1.872427 -0.465192 28 1 0 -4.189859 1.523836 -1.455021 29 7 0 -5.228366 -0.785087 -2.281493 30 8 0 -5.543790 -1.925882 -2.603362 31 8 0 -5.951177 0.196884 -2.411853 32 1 0 -3.378434 -2.652149 -1.859826 33 1 0 -1.118418 -2.311405 -0.890783 34 1 0 0.669175 -0.791609 -0.334653 35 1 0 0.430551 0.951114 -0.330927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541089 0.000000 3 C 2.535197 1.514929 0.000000 4 C 3.255860 2.534801 1.392268 0.000000 5 C 4.507192 3.821807 2.429173 1.392617 0.000000 6 C 5.092873 4.325050 2.810376 2.410878 1.395549 7 C 4.663433 3.811777 2.425466 2.772585 2.411974 8 C 3.478827 2.531131 1.397775 2.392217 2.776577 9 H 3.631503 2.730124 2.151973 3.379423 3.861740 10 H 5.512889 4.685400 3.411410 3.855279 3.386156 11 O 6.411911 5.684378 4.170266 3.689568 2.442743 12 C 7.195830 6.548366 5.059406 4.226704 2.835298 13 H 6.971629 6.542738 5.115132 4.157061 2.826472 14 H 7.333200 6.554245 5.117588 4.158879 2.826842 15 H 8.187302 7.535847 6.030104 5.282379 3.897344 16 H 5.249079 4.674467 3.398528 2.140250 1.080965 17 H 3.241170 2.734961 2.143847 1.083687 2.140553 18 O 2.379649 1.431059 2.447739 2.934966 4.284263 19 H 3.230439 1.962570 2.593318 3.041766 4.249891 20 H 2.151789 1.097704 2.133004 3.401051 4.553719 21 C 1.508578 2.554432 3.886715 4.676653 5.978609 22 C 2.522688 3.439858 4.695369 5.693826 6.911779 23 C 3.806400 4.651610 6.000583 6.987375 8.245767 24 C 4.287207 5.098779 6.550809 7.383922 8.720583 25 C 3.810100 4.578803 6.030361 6.663772 8.034859 26 C 2.532328 3.343788 4.734903 5.297376 6.662851 27 H 2.731831 3.357880 4.614955 4.915835 6.276575 28 H 4.688551 5.370796 6.805853 7.315480 8.694174 29 N 5.758317 6.524260 7.993378 8.835402 10.180506 30 O 6.420842 7.185108 8.614205 9.566147 10.872970 31 O 6.423944 7.146867 8.636262 9.360003 10.733393 32 H 4.681817 5.479546 6.758462 7.828311 9.034062 33 H 2.720174 3.538210 4.552118 5.657373 6.745137 34 H 1.091740 2.144534 2.674358 3.483267 4.520207 35 H 1.093208 2.143053 2.795390 3.022507 4.250325 6 7 8 9 10 6 C 0.000000 7 C 1.397164 0.000000 8 C 2.409535 1.384698 0.000000 9 H 3.387597 2.134327 1.085244 0.000000 10 H 2.139788 1.082806 2.155273 2.473688 0.000000 11 O 1.362669 2.339074 3.617863 4.472714 2.527620 12 C 2.392052 3.647316 4.800152 5.747682 3.946688 13 H 2.718302 4.018239 5.033835 6.023362 4.446099 14 H 2.720538 4.019196 5.034051 6.020516 4.443432 15 H 3.262235 4.349797 5.616372 6.483920 4.409475 16 H 2.161217 3.400045 3.857351 4.942534 4.288246 17 H 3.388117 3.856201 3.377669 4.279925 4.938832 18 O 5.060114 4.791978 3.638902 3.936997 5.728086 19 H 4.945412 4.679018 3.618747 3.922271 5.572527 20 H 4.786241 3.978158 2.599347 2.352446 4.665763 21 C 6.557352 6.020360 4.740589 4.648969 6.796832 22 C 7.270755 6.518255 5.224603 4.860739 7.127502 23 C 8.632224 7.856186 6.537810 6.102096 8.436940 24 C 9.286067 8.641789 7.301778 6.986692 9.326297 25 C 8.773524 8.307056 6.996817 6.872683 9.110419 26 C 7.438129 7.052066 5.785477 5.792380 7.907935 27 H 7.213180 7.015824 5.832357 6.021422 7.957090 28 H 9.531136 9.151431 7.858442 7.793747 9.997127 29 N 10.741463 10.064447 8.712546 8.335550 10.716257 30 O 11.310079 10.520550 9.177074 8.680213 11.076040 31 O 11.410066 10.829716 9.479033 9.185542 11.547486 32 H 9.299635 8.419512 7.127118 6.566388 8.893749 33 H 6.909444 6.035212 4.808152 4.323013 6.521493 34 H 4.875409 4.330424 3.247617 3.312884 5.063228 35 H 5.078384 4.947000 3.945797 4.347475 5.893408 11 12 13 14 15 11 O 0.000000 12 C 1.420964 0.000000 13 H 2.085263 1.094102 0.000000 14 H 2.085348 1.094131 1.787068 0.000000 15 H 2.011608 1.087731 1.780099 1.780052 0.000000 16 H 2.734354 2.546499 2.347439 2.343055 3.627367 17 H 4.575395 4.875050 4.675672 4.673038 5.959857 18 O 6.400154 7.077796 7.085805 6.870690 8.112383 19 H 6.234395 6.918967 7.064023 6.611921 7.924030 20 H 6.102654 7.122959 7.227772 7.167467 8.045228 21 C 7.885815 8.695496 8.476904 8.802399 9.687245 22 C 8.556441 9.502609 9.321547 9.710781 10.432932 23 C 9.926699 10.873029 10.692612 11.051082 11.810380 24 C 10.620478 11.461776 11.253146 11.533074 12.452527 25 C 10.123374 10.837136 10.598766 10.813600 11.870358 26 C 8.783414 9.463502 9.216637 9.443470 10.501734 27 H 8.543842 9.088046 8.816160 8.974271 10.154385 28 H 10.881388 11.515371 11.261849 11.417779 12.570062 29 N 12.076765 12.928644 12.723338 12.987259 13.918903 30 O 12.618950 13.554159 13.371699 13.680472 14.506478 31 O 12.761028 13.530963 13.306223 13.512691 14.552832 32 H 10.555754 11.573160 11.415065 11.810300 12.468380 33 H 8.129409 9.165421 9.013261 9.475111 10.032095 34 H 6.116528 6.987348 6.734069 7.284949 7.911414 35 H 6.359460 6.944690 6.594807 7.037121 7.973143 16 17 18 19 20 16 H 0.000000 17 H 2.448562 0.000000 18 O 4.933732 2.684651 0.000000 19 H 4.898667 2.913509 0.964109 0.000000 20 H 5.498745 3.759211 2.073722 2.345928 0.000000 21 C 6.700519 4.532207 2.950252 3.825599 2.726951 22 C 7.729401 5.727284 4.077596 4.837825 3.204242 23 C 9.042840 6.937173 5.045168 5.768112 4.333475 24 C 9.422656 7.139995 5.114621 5.845760 4.935454 25 C 8.631754 6.252807 4.296304 5.065142 4.667977 26 C 7.250437 4.886293 3.114970 3.982749 3.641742 27 H 6.738116 4.316537 2.780567 3.636944 3.906463 28 H 9.208616 6.782606 4.849833 5.559065 5.528165 29 N 10.875448 8.564289 6.454492 7.126073 6.291392 30 O 11.632219 9.402399 7.289074 7.933929 6.816401 31 O 11.351515 8.964841 6.850820 7.497979 7.016117 32 H 9.877849 7.867171 5.987567 6.658192 5.025643 33 H 7.632654 5.882220 4.491210 5.177430 3.166685 34 H 5.325965 3.717818 3.314959 4.059408 2.515012 35 H 4.802964 2.719471 2.571483 3.458958 3.039682 21 22 23 24 25 21 C 0.000000 22 C 1.398216 0.000000 23 C 2.427952 1.387289 0.000000 24 C 2.778723 2.386596 1.387903 0.000000 25 C 2.424518 2.781457 2.424688 1.389315 0.000000 26 C 1.398650 2.403741 2.786798 2.389909 1.386195 27 H 2.147890 3.385396 3.868926 3.371696 2.138141 28 H 3.411070 3.861708 3.394922 2.139944 1.080465 29 N 4.249838 3.732294 2.465544 1.471116 2.467844 30 O 4.942540 4.107591 2.721725 2.313233 3.561494 31 O 4.941801 4.698727 3.559164 2.313024 2.724203 32 H 3.414416 2.160222 1.080442 2.139835 3.395895 33 H 2.151137 1.084201 2.136294 3.368132 3.865620 34 H 2.139764 2.634991 4.007858 4.766248 4.541278 35 H 2.149020 3.349892 4.523262 4.786489 4.066833 26 27 28 29 30 26 C 0.000000 27 H 1.082169 0.000000 28 H 2.157863 2.485161 0.000000 29 N 3.734990 4.603641 2.663209 0.000000 30 O 4.702216 5.657461 3.879739 1.226583 0.000000 31 O 4.109102 4.765442 2.403866 1.226262 2.169972 32 H 3.867037 4.949154 4.273304 2.661949 2.401890 33 H 3.388586 4.284377 4.945825 4.599499 4.760827 34 H 3.389380 3.729209 5.497883 6.210573 6.710778 35 H 2.712887 2.544169 4.789549 6.232370 7.009552 31 32 33 34 35 31 O 0.000000 32 H 3.878238 0.000000 33 H 5.653382 2.482504 0.000000 34 H 7.008633 4.708599 2.411337 0.000000 35 H 6.754670 5.461630 3.654692 1.758989 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115895 -0.047424 -0.686756 2 6 0 -0.663806 -0.141258 0.639223 3 6 0 -2.156051 0.022792 0.435991 4 6 0 -2.934040 -1.010939 -0.078347 5 6 0 -4.301035 -0.853906 -0.292930 6 6 0 -4.912594 0.363917 0.007835 7 6 0 -4.144540 1.408528 0.528361 8 6 0 -2.787485 1.232238 0.739810 9 1 0 -2.207545 2.051032 1.153333 10 1 0 -4.633272 2.344667 0.767639 11 8 0 -6.238710 0.627700 -0.161585 12 6 0 -7.071439 -0.397001 -0.686646 13 1 0 -6.752757 -0.694150 -1.690241 14 1 0 -7.084332 -1.274141 -0.032749 15 1 0 -8.070892 0.029239 -0.737362 16 1 0 -4.872457 -1.681182 -0.689887 17 1 0 -2.470555 -1.963463 -0.306947 18 8 0 -0.329026 -1.408367 1.213930 19 1 0 -0.811034 -1.504504 2.043347 20 1 0 -0.313353 0.663579 1.298293 21 6 0 1.613611 -0.009188 -0.510148 22 6 0 2.291539 1.213424 -0.484788 23 6 0 3.666019 1.271784 -0.305981 24 6 0 4.367844 0.084084 -0.154046 25 6 0 3.727578 -1.148689 -0.177028 26 6 0 2.353255 -1.185972 -0.354174 27 1 0 1.842031 -2.139745 -0.361872 28 1 0 4.306842 -2.052772 -0.056641 29 7 0 5.826352 0.132619 0.031913 30 8 0 6.363803 1.234995 0.052342 31 8 0 6.422711 -0.931730 0.155344 32 1 0 4.196579 2.212821 -0.288355 33 1 0 1.736742 2.135905 -0.614103 34 1 0 -0.216508 0.852566 -1.207738 35 1 0 -0.172675 -0.903315 -1.302615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5164526 0.1002862 0.0969038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7537001713 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.88D-07 NBFU= 628 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237240/Gau-2855720.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000283 -0.000001 -0.000002 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -936.457542976 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006277 -0.000007932 0.000011040 2 6 0.000002924 -0.000002897 -0.000001232 3 6 -0.000004545 -0.000016927 -0.000014151 4 6 0.000019408 0.000006235 0.000002523 5 6 -0.000024072 0.000009011 -0.000008459 6 6 0.000003616 -0.000022593 0.000012570 7 6 0.000001243 0.000010165 -0.000001293 8 6 0.000002575 0.000003250 0.000002804 9 1 0.000002659 0.000000478 -0.000004911 10 1 -0.000000232 -0.000001140 0.000000978 11 8 -0.000010874 0.000002422 -0.000005030 12 6 0.000004471 -0.000001541 -0.000003226 13 1 -0.000001956 -0.000000338 0.000002581 14 1 -0.000002821 -0.000000454 -0.000000182 15 1 0.000003685 0.000003601 0.000001141 16 1 0.000001182 0.000001080 0.000000385 17 1 -0.000002366 0.000003860 -0.000002757 18 8 -0.000008604 0.000014052 -0.000008784 19 1 -0.000004708 0.000002626 0.000000600 20 1 0.000006630 -0.000006615 -0.000011322 21 6 -0.000000317 0.000006183 0.000012796 22 6 0.000000673 0.000002543 0.000000986 23 6 0.000011137 0.000004182 0.000009133 24 6 -0.000014622 -0.000007365 0.000049987 25 6 0.000012923 0.000003254 0.000008579 26 6 -0.000007190 -0.000006147 0.000002670 27 1 0.000007700 0.000007434 0.000000565 28 1 0.000000408 -0.000004301 0.000000981 29 7 0.000104611 0.000038157 -0.000175039 30 8 -0.000058850 0.000007067 0.000056918 31 8 -0.000046185 -0.000040146 0.000055212 32 1 0.000000735 0.000002424 -0.000000021 33 1 0.000003363 0.000000484 -0.000001087 34 1 0.000003283 -0.000010297 -0.000002341 35 1 0.000000389 0.000000184 0.000007383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175039 RMS 0.000024702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076128 RMS 0.000014447 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.67D-07 DEPred=-2.24D-08 R=-7.47D+00 Trust test=-7.47D+00 RLast= 4.32D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00314 0.00542 0.00650 0.00693 0.00943 Eigenvalues --- 0.01318 0.01507 0.01522 0.01803 0.01870 Eigenvalues --- 0.02131 0.02140 0.02158 0.02167 0.02179 Eigenvalues --- 0.02183 0.02189 0.02196 0.02201 0.02210 Eigenvalues --- 0.02227 0.02232 0.02244 0.02253 0.02257 Eigenvalues --- 0.04124 0.04964 0.05433 0.05518 0.07900 Eigenvalues --- 0.09438 0.10061 0.10662 0.11156 0.12910 Eigenvalues --- 0.15826 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.17462 0.20118 0.21994 Eigenvalues --- 0.22000 0.22342 0.22960 0.23043 0.23912 Eigenvalues --- 0.24000 0.24398 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26849 0.29454 0.30924 Eigenvalues --- 0.31858 0.33938 0.34339 0.34346 0.34447 Eigenvalues --- 0.34580 0.35077 0.35369 0.35491 0.35552 Eigenvalues --- 0.35657 0.35715 0.35876 0.35922 0.35940 Eigenvalues --- 0.36195 0.40964 0.42267 0.42332 0.42523 Eigenvalues --- 0.42712 0.42834 0.44541 0.46178 0.46355 Eigenvalues --- 0.46566 0.46839 0.47630 0.47831 0.47948 Eigenvalues --- 0.52384 0.54599 0.92541 0.92743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.06441147D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.09619 0.69430 0.20951 Iteration 1 RMS(Cart)= 0.00159687 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91224 -0.00004 -0.00009 0.00000 -0.00009 2.91215 R2 2.85080 -0.00002 -0.00005 0.00000 -0.00005 2.85075 R3 2.06309 0.00001 0.00003 -0.00001 0.00003 2.06312 R4 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R5 2.86280 -0.00001 -0.00003 0.00000 -0.00003 2.86277 R6 2.70431 0.00002 0.00003 -0.00000 0.00003 2.70434 R7 2.07436 -0.00000 -0.00000 -0.00000 -0.00000 2.07436 R8 2.63101 0.00001 0.00005 -0.00001 0.00003 2.63104 R9 2.64141 -0.00000 -0.00004 0.00001 -0.00003 2.64138 R10 2.63166 -0.00002 -0.00007 0.00002 -0.00006 2.63161 R11 2.04787 0.00001 0.00001 -0.00000 0.00001 2.04788 R12 2.63720 0.00001 0.00006 -0.00002 0.00004 2.63725 R13 2.04273 0.00000 0.00000 -0.00000 0.00000 2.04273 R14 2.64026 -0.00001 -0.00005 0.00001 -0.00004 2.64022 R15 2.57507 -0.00001 -0.00002 0.00000 -0.00002 2.57505 R16 2.61670 -0.00000 0.00002 -0.00001 0.00001 2.61671 R17 2.04621 0.00000 0.00000 -0.00000 0.00000 2.04621 R18 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R19 2.68523 0.00000 0.00001 -0.00000 0.00001 2.68524 R20 2.06755 -0.00000 -0.00001 0.00000 -0.00001 2.06755 R21 2.06761 0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05552 R23 1.82190 0.00000 -0.00000 0.00000 0.00000 1.82190 R24 2.64225 -0.00001 -0.00003 0.00001 -0.00002 2.64222 R25 2.64307 -0.00001 0.00000 -0.00000 -0.00000 2.64306 R26 2.62160 -0.00000 -0.00000 -0.00000 -0.00000 2.62159 R27 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04885 R28 2.62276 0.00001 -0.00000 0.00001 0.00000 2.62276 R29 2.04174 -0.00000 -0.00000 -0.00000 -0.00000 2.04174 R30 2.62543 0.00001 0.00002 -0.00000 0.00002 2.62544 R31 2.78001 0.00002 0.00003 0.00000 0.00004 2.78004 R32 2.61953 -0.00001 -0.00003 0.00001 -0.00002 2.61950 R33 2.04178 -0.00000 -0.00001 -0.00000 -0.00001 2.04178 R34 2.04500 0.00001 0.00002 0.00000 0.00002 2.04502 R35 2.31791 -0.00001 0.00000 -0.00000 -0.00000 2.31790 R36 2.31730 -0.00001 -0.00001 -0.00000 -0.00001 2.31729 A1 1.98571 -0.00003 -0.00009 -0.00001 -0.00009 1.98562 A2 1.88257 0.00001 -0.00001 0.00003 0.00002 1.88259 A3 1.87915 0.00000 0.00000 -0.00003 -0.00002 1.87913 A4 1.91479 0.00001 0.00006 0.00001 0.00008 1.91487 A5 1.92608 0.00001 0.00001 -0.00002 -0.00001 1.92607 A6 1.87151 -0.00000 0.00002 0.00001 0.00003 1.87154 A7 1.95664 0.00000 -0.00004 0.00001 -0.00003 1.95662 A8 1.85573 -0.00002 -0.00002 -0.00002 -0.00004 1.85569 A9 1.88644 -0.00000 -0.00006 0.00001 -0.00005 1.88639 A10 1.96080 0.00001 -0.00002 0.00001 -0.00001 1.96079 A11 1.89191 0.00000 0.00005 0.00000 0.00005 1.89197 A12 1.91070 0.00001 0.00009 -0.00001 0.00008 1.91077 A13 2.11716 -0.00002 -0.00010 0.00002 -0.00008 2.11708 A14 2.10542 0.00001 0.00010 -0.00002 0.00007 2.10550 A15 2.06044 0.00000 0.00000 0.00000 0.00001 2.06044 A16 2.11965 -0.00000 -0.00001 0.00000 -0.00001 2.11964 A17 2.08467 0.00000 -0.00002 0.00001 -0.00001 2.08465 A18 2.07880 0.00000 0.00003 -0.00001 0.00002 2.07882 A19 2.08904 0.00000 0.00001 -0.00000 0.00001 2.08904 A20 2.08195 0.00000 0.00001 -0.00000 0.00001 2.08196 A21 2.11220 -0.00000 -0.00003 0.00001 -0.00002 2.11218 A22 2.08500 0.00000 -0.00001 0.00001 -0.00001 2.08499 A23 2.17560 -0.00001 -0.00003 0.00000 -0.00003 2.17557 A24 2.02257 0.00001 0.00004 -0.00001 0.00003 2.02261 A25 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A26 2.07214 0.00000 0.00002 -0.00001 0.00001 2.07215 A27 2.11609 0.00000 -0.00002 0.00001 -0.00001 2.11608 A28 2.11729 -0.00000 0.00000 -0.00000 0.00000 2.11729 A29 2.08776 0.00000 0.00001 -0.00000 0.00000 2.08776 A30 2.07813 0.00000 -0.00001 0.00000 -0.00001 2.07813 A31 2.06764 -0.00001 -0.00001 -0.00001 -0.00001 2.06763 A32 1.94346 -0.00000 -0.00000 -0.00000 -0.00000 1.94346 A33 1.94355 -0.00001 -0.00003 0.00000 -0.00003 1.94353 A34 1.84743 0.00001 0.00004 -0.00000 0.00004 1.84746 A35 1.91124 -0.00000 -0.00001 0.00000 -0.00001 1.91123 A36 1.90847 -0.00000 -0.00000 0.00000 -0.00000 1.90847 A37 1.90836 -0.00000 0.00001 -0.00000 0.00001 1.90836 A38 1.89318 0.00001 0.00005 -0.00000 0.00004 1.89322 A39 2.10093 0.00000 0.00001 0.00000 0.00001 2.10094 A40 2.11385 -0.00001 -0.00003 0.00000 -0.00003 2.11382 A41 2.06835 0.00001 0.00002 -0.00000 0.00002 2.06837 A42 2.11706 -0.00000 -0.00001 0.00000 -0.00001 2.11704 A43 2.08715 -0.00000 -0.00001 0.00000 -0.00000 2.08715 A44 2.07895 0.00000 0.00002 -0.00000 0.00002 2.07897 A45 2.07044 0.00000 0.00001 0.00000 0.00001 2.07045 A46 2.12383 -0.00000 0.00001 -0.00000 0.00000 2.12383 A47 2.08890 -0.00000 -0.00002 0.00000 -0.00001 2.08889 A48 2.12290 -0.00001 -0.00001 -0.00000 -0.00002 2.12288 A49 2.07938 0.00001 0.00001 0.00000 0.00002 2.07940 A50 2.08090 0.00000 -0.00000 0.00000 0.00000 2.08090 A51 2.07474 0.00000 0.00001 0.00000 0.00001 2.07475 A52 2.08697 -0.00000 -0.00004 0.00001 -0.00003 2.08694 A53 2.12148 0.00000 0.00003 -0.00001 0.00002 2.12150 A54 2.11288 -0.00000 -0.00001 0.00000 -0.00001 2.11287 A55 2.08395 -0.00000 -0.00003 0.00001 -0.00002 2.08393 A56 2.08630 0.00001 0.00004 -0.00001 0.00003 2.08634 A57 2.05575 0.00003 0.00007 0.00000 0.00007 2.05583 A58 2.05584 0.00002 0.00006 0.00000 0.00006 2.05589 A59 2.17160 -0.00006 -0.00013 -0.00000 -0.00013 2.17147 D1 2.99836 0.00001 0.00117 0.00016 0.00132 2.99968 D2 -1.13575 0.00001 0.00110 0.00016 0.00127 -1.13448 D3 0.91429 0.00001 0.00117 0.00014 0.00131 0.91559 D4 0.86997 0.00001 0.00115 0.00012 0.00127 0.87124 D5 3.01904 0.00001 0.00108 0.00013 0.00121 3.02026 D6 -1.21410 0.00000 0.00114 0.00011 0.00125 -1.21285 D7 -1.14451 0.00000 0.00112 0.00011 0.00123 -1.14327 D8 1.00457 0.00000 0.00106 0.00012 0.00118 1.00575 D9 3.05461 -0.00000 0.00112 0.00010 0.00122 3.05583 D10 -1.67116 -0.00001 -0.00017 -0.00003 -0.00020 -1.67136 D11 1.45833 -0.00001 -0.00015 -0.00006 -0.00021 1.45812 D12 0.43929 -0.00000 -0.00019 0.00001 -0.00018 0.43912 D13 -2.71441 -0.00000 -0.00018 -0.00001 -0.00019 -2.71459 D14 2.49770 0.00001 -0.00012 0.00002 -0.00010 2.49760 D15 -0.65600 0.00001 -0.00010 -0.00000 -0.00011 -0.65611 D16 1.33429 -0.00000 0.00031 -0.00008 0.00023 1.33453 D17 -1.78715 -0.00001 0.00011 -0.00005 0.00006 -1.78709 D18 -0.75435 0.00001 0.00038 -0.00007 0.00031 -0.75404 D19 2.40739 0.00001 0.00018 -0.00003 0.00014 2.40754 D20 -2.86803 -0.00000 0.00025 -0.00006 0.00019 -2.86785 D21 0.29371 -0.00001 0.00005 -0.00003 0.00002 0.29373 D22 -3.12913 -0.00000 -0.00041 0.00012 -0.00028 -3.12941 D23 -0.98266 -0.00001 -0.00048 0.00013 -0.00035 -0.98301 D24 1.12021 0.00001 -0.00037 0.00013 -0.00024 1.11997 D25 -3.11751 -0.00001 -0.00028 0.00004 -0.00024 -3.11775 D26 0.03657 -0.00000 -0.00024 0.00005 -0.00019 0.03638 D27 0.00444 -0.00000 -0.00008 0.00001 -0.00007 0.00437 D28 -3.12467 -0.00000 -0.00004 0.00001 -0.00003 -3.12469 D29 3.11326 0.00001 0.00028 -0.00005 0.00024 3.11350 D30 -0.03243 0.00001 0.00032 -0.00006 0.00026 -0.03217 D31 -0.00883 0.00000 0.00009 -0.00001 0.00008 -0.00875 D32 3.12867 0.00000 0.00013 -0.00003 0.00010 3.12877 D33 0.00306 0.00000 0.00000 0.00001 0.00001 0.00307 D34 -3.13710 0.00000 -0.00002 0.00002 -0.00000 -3.13710 D35 3.13221 -0.00000 -0.00004 0.00000 -0.00004 3.13217 D36 -0.00795 -0.00000 -0.00006 0.00001 -0.00005 -0.00800 D37 -0.00633 0.00000 0.00008 -0.00002 0.00006 -0.00628 D38 -3.14141 -0.00000 -0.00004 0.00001 -0.00003 -3.14145 D39 3.13380 0.00000 0.00010 -0.00003 0.00007 3.13386 D40 -0.00129 -0.00000 -0.00002 -0.00000 -0.00002 -0.00131 D41 0.00206 -0.00000 -0.00007 0.00002 -0.00005 0.00200 D42 -3.13001 -0.00000 -0.00006 0.00001 -0.00004 -3.13005 D43 3.13769 0.00000 0.00004 -0.00001 0.00003 3.13772 D44 0.00563 0.00000 0.00005 -0.00001 0.00004 0.00567 D45 -0.00538 0.00000 0.00073 -0.00026 0.00047 -0.00491 D46 -3.14067 -0.00000 0.00062 -0.00023 0.00038 -3.14029 D47 0.00566 -0.00000 -0.00002 0.00000 -0.00001 0.00565 D48 -3.13185 -0.00000 -0.00005 0.00001 -0.00004 -3.13189 D49 3.13748 -0.00000 -0.00003 0.00000 -0.00003 3.13746 D50 -0.00003 -0.00000 -0.00006 0.00002 -0.00005 -0.00008 D51 -1.06660 0.00000 -0.00062 0.00023 -0.00039 -1.06699 D52 1.07205 -0.00000 -0.00066 0.00023 -0.00043 1.07162 D53 -3.13891 -0.00000 -0.00064 0.00023 -0.00041 -3.13932 D54 3.12671 -0.00000 -0.00001 -0.00000 -0.00001 3.12670 D55 -0.02260 -0.00000 -0.00004 -0.00000 -0.00005 -0.02265 D56 -0.00309 0.00000 -0.00002 0.00002 -0.00000 -0.00309 D57 3.13078 -0.00000 -0.00006 0.00002 -0.00004 3.13075 D58 -3.12889 0.00000 0.00004 -0.00000 0.00003 -3.12886 D59 0.00159 0.00000 0.00009 -0.00001 0.00008 0.00167 D60 0.00082 -0.00000 0.00005 -0.00002 0.00003 0.00084 D61 3.13130 0.00000 0.00010 -0.00003 0.00007 3.13137 D62 0.00280 0.00000 -0.00004 0.00000 -0.00004 0.00276 D63 3.13831 -0.00000 -0.00003 0.00001 -0.00003 3.13828 D64 -3.13111 0.00000 -0.00001 0.00000 -0.00001 -3.13112 D65 0.00440 0.00000 0.00001 0.00000 0.00001 0.00441 D66 -0.00022 -0.00000 0.00008 -0.00002 0.00006 -0.00016 D67 3.13817 -0.00000 0.00009 -0.00002 0.00008 3.13824 D68 -3.13586 -0.00000 0.00007 -0.00002 0.00005 -3.13581 D69 0.00253 0.00000 0.00008 -0.00002 0.00006 0.00259 D70 -0.00197 0.00000 -0.00005 0.00001 -0.00004 -0.00201 D71 3.14032 0.00000 -0.00001 0.00001 -0.00001 3.14031 D72 -3.14036 0.00000 -0.00006 0.00001 -0.00005 -3.14041 D73 0.00193 0.00000 -0.00003 0.00000 -0.00002 0.00191 D74 0.00715 0.00007 0.00034 0.00009 0.00043 0.00758 D75 -3.13382 -0.00008 -0.00100 0.00012 -0.00087 -3.13469 D76 -3.13757 0.00008 0.00035 0.00009 0.00044 -3.13713 D77 0.00465 -0.00008 -0.00098 0.00012 -0.00086 0.00379 D78 0.00165 -0.00000 -0.00001 0.00001 -0.00001 0.00165 D79 -3.12881 -0.00000 -0.00007 0.00002 -0.00005 -3.12886 D80 -3.14065 -0.00000 -0.00005 0.00002 -0.00004 -3.14069 D81 0.01207 -0.00000 -0.00011 0.00002 -0.00008 0.01199 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005335 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-1.532004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000117 0.000608 0.000164 2 6 0 -0.000159 0.000440 1.541206 3 6 0 1.403378 0.000332 2.111335 4 6 0 2.178354 1.156906 2.125678 5 6 0 3.478981 1.153817 2.623329 6 6 0 4.027359 -0.030631 3.117279 7 6 0 3.259426 -1.197795 3.112551 8 6 0 1.966111 -1.174384 2.618393 9 1 0 1.380399 -2.087919 2.630583 10 1 0 3.692931 -2.107577 3.508582 11 8 0 5.285770 -0.148504 3.626545 12 6 0 6.114032 1.005644 3.659296 13 1 0 6.295090 1.394721 2.652872 14 1 0 5.677045 1.792125 4.281882 15 1 0 7.056561 0.682668 4.095747 16 1 0 4.048045 2.072866 2.621514 17 1 0 1.758868 2.083853 1.752600 18 8 0 -0.750741 1.150546 1.943517 19 1 0 -0.761220 1.186840 2.906886 20 1 0 -0.512600 -0.908598 1.881800 21 6 0 -1.366835 -0.194548 -0.607884 22 6 0 -1.789339 -1.467224 -1.003813 23 6 0 -3.048636 -1.671357 -1.548852 24 6 0 -3.892506 -0.579946 -1.700445 25 6 0 -3.504874 0.699083 -1.320909 26 6 0 -2.243575 0.882177 -0.775840 27 1 0 -1.935006 1.871927 -0.465538 28 1 0 -4.188207 1.525200 -1.455020 29 7 0 -5.228859 -0.782869 -2.281156 30 8 0 -5.545579 -1.923455 -2.602490 31 8 0 -5.951241 0.199531 -2.410630 32 1 0 -3.380426 -2.651483 -1.859688 33 1 0 -1.120000 -2.312641 -0.890890 34 1 0 0.668932 -0.794432 -0.334818 35 1 0 0.431812 0.948527 -0.331480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541042 0.000000 3 C 2.535121 1.514913 0.000000 4 C 3.255851 2.534746 1.392285 0.000000 5 C 4.507217 3.821738 2.429155 1.392586 0.000000 6 C 5.092931 4.325029 2.810366 2.410879 1.395573 7 C 4.663447 3.811795 2.425459 2.772589 2.411974 8 C 3.478761 2.531157 1.397759 2.392222 2.776566 9 H 3.631373 2.730187 2.151961 3.379430 3.861729 10 H 5.512898 4.685426 3.411397 3.855284 3.386169 11 O 6.411978 5.684352 4.170249 3.689543 2.442737 12 C 7.195982 6.548287 5.059357 4.226632 2.835256 13 H 6.972090 6.542933 5.115313 4.157163 2.826549 14 H 7.332994 6.553783 5.117228 4.158552 2.826609 15 H 8.187534 7.535808 6.030087 5.282327 3.897316 16 H 5.249128 4.674395 3.398521 2.140229 1.080966 17 H 3.241137 2.734862 2.143858 1.083692 2.140544 18 O 2.379583 1.431074 2.447731 2.934761 4.284006 19 H 3.230395 1.962610 2.593489 3.041756 4.249800 20 H 2.151708 1.097703 2.133029 3.401032 4.553696 21 C 1.508551 2.554293 3.886671 4.676232 5.978357 22 C 2.522661 3.439815 4.695882 5.694063 6.912396 23 C 3.806362 4.651514 6.000995 6.987322 8.246120 24 C 4.287168 5.098581 6.550785 7.383171 8.720080 25 C 3.810043 4.578519 6.029884 6.662406 8.033557 26 C 2.532282 3.343513 4.734311 5.296012 6.661516 27 H 2.731759 3.357546 4.613886 4.913795 6.274395 28 H 4.688501 5.370476 6.805140 7.313695 8.692332 29 N 5.758299 6.524058 7.993369 8.834575 10.179941 30 O 6.420902 7.184935 8.614471 9.565738 10.872970 31 O 6.423969 7.146469 8.635871 9.358684 10.732217 32 H 4.681787 5.479506 6.759137 7.828602 9.034889 33 H 2.720153 3.538287 4.553090 5.658319 6.746606 34 H 1.091754 2.144521 2.674832 3.484266 4.521359 35 H 1.093207 2.142994 2.794702 3.021830 4.249504 6 7 8 9 10 6 C 0.000000 7 C 1.397145 0.000000 8 C 2.409523 1.384704 0.000000 9 H 3.387580 2.134327 1.085243 0.000000 10 H 2.139781 1.082807 2.155272 2.473676 0.000000 11 O 1.362660 2.339075 3.617863 4.472716 2.527651 12 C 2.392039 3.647307 4.800130 5.747665 3.946719 13 H 2.718439 4.018420 5.034039 6.023576 4.446298 14 H 2.720331 4.018935 5.033726 6.020190 4.443240 15 H 3.262247 4.349833 5.616396 6.483955 4.409562 16 H 2.161229 3.400038 3.857343 4.942524 4.288252 17 H 3.388133 3.856210 3.377670 4.279926 4.938842 18 O 5.059954 4.791950 3.638961 3.937191 5.728090 19 H 4.945401 4.679142 3.618969 3.922616 5.572673 20 H 4.786279 3.978261 2.599465 2.352641 4.665883 21 C 6.557517 6.020832 4.741040 4.649711 6.797514 22 C 7.271945 6.519745 5.225852 4.862236 7.129309 23 C 8.633335 7.857772 6.539159 6.103897 8.438996 24 C 9.286360 8.642731 7.302678 6.988227 9.327727 25 C 8.772944 8.307194 6.997118 6.873686 9.110968 26 C 7.437353 7.051871 5.785474 5.792959 7.908035 27 H 7.211525 7.014843 5.831753 6.021482 7.956365 28 H 9.530061 9.151210 7.858503 7.794623 9.997337 29 N 10.741812 10.065546 8.713578 8.337303 10.717941 30 O 11.311043 10.522186 9.178465 8.682239 11.078320 31 O 11.409786 10.830255 9.479618 9.186903 11.548587 32 H 9.301309 8.421639 7.128849 6.568530 8.896434 33 H 6.911461 6.037366 4.809862 4.324727 6.523933 34 H 4.876412 4.331017 3.247844 3.312536 5.063659 35 H 5.077465 4.946054 3.944943 4.346681 5.892431 11 12 13 14 15 11 O 0.000000 12 C 1.420967 0.000000 13 H 2.085260 1.094099 0.000000 14 H 2.085331 1.094131 1.787060 0.000000 15 H 2.011641 1.087734 1.780098 1.780058 0.000000 16 H 2.734325 2.546420 2.347355 2.342920 3.627283 17 H 4.575382 4.874985 4.675757 4.672738 5.959800 18 O 6.399966 7.077429 7.085658 6.869935 8.112026 19 H 6.234351 6.918673 7.063940 6.611220 7.923716 20 H 6.102702 7.122925 7.228034 7.167008 8.045240 21 C 7.886041 8.695553 8.477228 8.801870 9.687479 22 C 8.557826 9.503838 9.323093 9.711272 10.434438 23 C 9.928048 10.874080 10.693949 11.051275 11.811771 24 C 10.620909 11.461751 11.253346 11.532184 12.452796 25 C 10.122802 10.836041 10.597837 10.811737 11.869472 26 C 8.782615 9.462308 9.215616 9.441651 10.500700 27 H 8.542065 9.085797 8.814005 8.971492 10.152237 28 H 10.880249 11.513570 11.260165 11.415186 12.568440 29 N 12.077282 12.928608 12.723519 12.986254 13.919204 30 O 12.620200 13.554930 13.372755 13.680183 14.507660 31 O 12.760838 13.530137 13.305643 13.510851 14.552294 32 H 10.557774 11.574908 11.417118 11.811110 12.470544 33 H 8.131702 9.167683 9.015894 9.476628 10.034668 34 H 6.117581 6.988729 6.735899 7.285972 7.912871 35 H 6.358485 6.943859 6.594200 7.036137 7.972347 16 17 18 19 20 16 H 0.000000 17 H 2.448564 0.000000 18 O 4.933427 2.684334 0.000000 19 H 4.898521 2.913392 0.964109 0.000000 20 H 5.498708 3.759125 2.073788 2.345948 0.000000 21 C 6.700082 4.531336 2.949321 3.824736 2.727290 22 C 7.729831 5.726930 4.076538 4.836801 3.204511 23 C 9.042900 6.936373 5.043818 5.766729 4.333896 24 C 9.421736 7.138443 5.113096 5.844141 4.936017 25 C 8.629981 6.250682 4.294828 5.063576 4.668586 26 C 7.248741 4.884320 3.113757 3.981541 3.642280 27 H 6.735515 4.313901 2.779643 3.635981 3.906987 28 H 9.206189 6.780016 4.848360 5.557423 5.528818 29 N 10.874389 8.562570 6.452867 7.124277 6.291987 30 O 11.631786 9.401078 7.287396 7.932039 6.816867 31 O 11.349783 8.962640 6.848958 7.495803 7.016531 32 H 9.878402 7.866662 5.986237 6.656815 5.026013 33 H 7.634025 5.882607 4.490421 5.176696 3.166714 34 H 5.327260 3.718843 3.315000 4.059484 2.514448 35 H 4.802234 2.719086 2.571936 3.459354 3.039644 21 22 23 24 25 21 C 0.000000 22 C 1.398203 0.000000 23 C 2.427929 1.387288 0.000000 24 C 2.778712 2.386603 1.387903 0.000000 25 C 2.424499 2.781456 2.424684 1.389323 0.000000 26 C 1.398649 2.403744 2.786791 2.389910 1.386182 27 H 2.147883 3.385393 3.868927 3.371718 2.138156 28 H 3.411058 3.861703 3.394908 2.139932 1.080462 29 N 4.249846 3.732324 2.465573 1.471136 2.467869 30 O 4.942619 4.107707 2.721843 2.313299 3.561549 31 O 4.941859 4.698790 3.559213 2.313079 2.724289 32 H 3.414395 2.160220 1.080441 2.139826 3.395889 33 H 2.151124 1.084203 2.136305 3.368146 3.865620 34 H 2.139807 2.635014 4.007891 4.766305 4.541324 35 H 2.148988 3.349835 4.523197 4.786442 4.066779 26 27 28 29 30 26 C 0.000000 27 H 1.082178 0.000000 28 H 2.157859 2.485199 0.000000 29 N 3.735006 4.603681 2.663201 0.000000 30 O 4.702281 5.657538 3.879738 1.226582 0.000000 31 O 4.109176 4.765546 2.403929 1.226258 2.169895 32 H 3.867028 4.949155 4.273283 2.661965 2.402014 33 H 3.388586 4.284362 4.945822 4.599539 4.760966 34 H 3.389427 3.729216 5.497940 6.210661 6.710975 35 H 2.712850 2.544104 4.789517 6.232348 7.009635 31 32 33 34 35 31 O 0.000000 32 H 3.878261 0.000000 33 H 5.653451 2.482521 0.000000 34 H 7.008826 4.708627 2.411317 0.000000 35 H 6.754792 5.461562 3.654624 1.759018 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115882 -0.045412 -0.687018 2 6 0 -0.663729 -0.138917 0.638982 3 6 0 -2.156044 0.024199 0.435634 4 6 0 -2.933426 -1.010420 -0.077882 5 6 0 -4.300531 -0.854448 -0.292345 6 6 0 -4.912873 0.363190 0.007686 7 6 0 -4.145431 1.408681 0.527298 8 6 0 -2.788217 1.233443 0.738645 9 1 0 -2.208747 2.052941 1.151428 10 1 0 -4.634730 2.344677 0.765980 11 8 0 -6.239183 0.625937 -0.161750 12 6 0 -7.071363 -0.399899 -0.685471 13 1 0 -6.752938 -0.697702 -1.688951 14 1 0 -7.083193 -1.276455 -0.030771 15 1 0 -8.071198 0.025465 -0.736078 16 1 0 -4.871473 -1.682369 -0.688652 17 1 0 -2.469329 -1.962799 -0.305864 18 8 0 -0.328264 -1.405570 1.214329 19 1 0 -0.809982 -1.501464 2.043942 20 1 0 -0.313665 0.666495 1.297554 21 6 0 1.613594 -0.008084 -0.510407 22 6 0 2.292281 1.214094 -0.485159 23 6 0 3.666793 1.271592 -0.306336 24 6 0 4.367861 0.083467 -0.154219 25 6 0 3.726801 -1.148903 -0.177115 26 6 0 2.352474 -1.185330 -0.354307 27 1 0 1.840616 -2.138772 -0.361992 28 1 0 4.305498 -2.053327 -0.056594 29 7 0 5.826404 0.131086 0.031859 30 8 0 6.364579 1.233101 0.052692 31 8 0 6.422009 -0.933553 0.156392 32 1 0 4.197960 2.212286 -0.288816 33 1 0 1.738064 2.136907 -0.614610 34 1 0 -0.216067 0.854802 -1.207932 35 1 0 -0.173193 -0.901128 -1.302881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171896 0.1002839 0.0969031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7725003372 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.87D-07 NBFU= 628 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237240/Gau-2855720.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000301 0.000001 0.000001 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -936.457543151 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000343 0.000001517 0.000000964 2 6 0.000000198 -0.000001351 -0.000000145 3 6 -0.000001688 -0.000001239 -0.000003403 4 6 0.000001344 -0.000000316 0.000000224 5 6 -0.000002982 0.000001072 0.000000252 6 6 0.000001499 -0.000002650 -0.000001566 7 6 -0.000001044 0.000000649 -0.000001199 8 6 0.000001757 -0.000000785 0.000001824 9 1 0.000000395 0.000000259 -0.000001153 10 1 0.000000322 -0.000000108 -0.000000059 11 8 -0.000003343 0.000001223 0.000004226 12 6 0.000001703 -0.000000707 -0.000002958 13 1 -0.000001049 0.000000376 0.000000742 14 1 -0.000000125 -0.000000120 0.000000812 15 1 0.000000613 0.000000557 -0.000000065 16 1 -0.000000281 0.000000262 0.000000288 17 1 -0.000000204 0.000000835 -0.000000356 18 8 -0.000001390 0.000002101 0.000001254 19 1 0.000000300 0.000000950 0.000000271 20 1 0.000001117 -0.000001212 -0.000001712 21 6 -0.000000830 -0.000000337 0.000002540 22 6 -0.000000217 0.000000541 -0.000000218 23 6 0.000002039 0.000000729 -0.000000039 24 6 0.000000887 0.000000292 0.000000080 25 6 0.000002320 0.000000226 0.000000104 26 6 -0.000001155 -0.000000747 -0.000000087 27 1 0.000000635 0.000000510 0.000000074 28 1 0.000000094 -0.000000557 0.000000162 29 7 0.000002358 0.000000227 0.000002984 30 8 -0.000002963 0.000001717 -0.000001692 31 8 -0.000001606 -0.000002741 -0.000001947 32 1 0.000000098 0.000000198 -0.000000303 33 1 0.000000620 0.000000094 -0.000000276 34 1 0.000000569 -0.000001573 0.000000034 35 1 0.000000352 0.000000106 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005607 RMS 0.000001019 Search for a local minimum. Step number 4 out of a maximum of 186 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 3 4 DE= -1.75D-07 DEPred=-1.53D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.24D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00321 0.00539 0.00640 0.00682 0.00897 Eigenvalues --- 0.01317 0.01518 0.01523 0.01803 0.01868 Eigenvalues --- 0.02131 0.02141 0.02159 0.02167 0.02179 Eigenvalues --- 0.02185 0.02190 0.02197 0.02202 0.02215 Eigenvalues --- 0.02227 0.02233 0.02246 0.02253 0.02261 Eigenvalues --- 0.04147 0.04969 0.05453 0.05539 0.07903 Eigenvalues --- 0.09444 0.10065 0.10660 0.11988 0.12925 Eigenvalues --- 0.15877 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16077 0.17551 0.20221 0.21998 Eigenvalues --- 0.22001 0.22343 0.22964 0.23045 0.23955 Eigenvalues --- 0.24000 0.24643 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25018 0.26962 0.29682 0.31028 Eigenvalues --- 0.32177 0.33939 0.34339 0.34349 0.34447 Eigenvalues --- 0.34638 0.35079 0.35370 0.35491 0.35555 Eigenvalues --- 0.35657 0.35715 0.35877 0.35926 0.35941 Eigenvalues --- 0.36391 0.41124 0.42298 0.42329 0.42524 Eigenvalues --- 0.42798 0.42849 0.44958 0.46200 0.46358 Eigenvalues --- 0.46560 0.46843 0.47628 0.47825 0.48026 Eigenvalues --- 0.52415 0.54600 0.92540 0.92751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.24466711D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.98363 0.01637 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91215 -0.00000 0.00000 -0.00001 -0.00001 2.91214 R2 2.85075 -0.00000 0.00000 -0.00000 -0.00000 2.85074 R3 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R4 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R5 2.86277 -0.00000 0.00000 -0.00001 -0.00001 2.86276 R6 2.70434 0.00000 -0.00000 0.00001 0.00001 2.70434 R7 2.07436 -0.00000 0.00000 -0.00000 -0.00000 2.07436 R8 2.63104 -0.00000 -0.00000 -0.00000 -0.00000 2.63103 R9 2.64138 0.00000 0.00000 0.00000 0.00000 2.64139 R10 2.63161 -0.00000 0.00000 -0.00000 0.00000 2.63161 R11 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R12 2.63725 0.00000 -0.00000 -0.00000 -0.00000 2.63725 R13 2.04273 0.00000 -0.00000 0.00000 0.00000 2.04273 R14 2.64022 -0.00000 0.00000 0.00000 0.00000 2.64022 R15 2.57505 -0.00000 0.00000 -0.00000 -0.00000 2.57505 R16 2.61671 -0.00000 -0.00000 -0.00000 -0.00000 2.61671 R17 2.04621 0.00000 -0.00000 0.00000 0.00000 2.04621 R18 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R19 2.68524 0.00000 -0.00000 0.00000 0.00000 2.68524 R20 2.06755 -0.00000 0.00000 -0.00000 -0.00000 2.06755 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.05552 0.00000 -0.00000 0.00000 0.00000 2.05552 R23 1.82190 0.00000 -0.00000 0.00000 0.00000 1.82190 R24 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R25 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R26 2.62159 -0.00000 0.00000 -0.00000 -0.00000 2.62159 R27 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R28 2.62276 0.00000 -0.00000 0.00000 0.00000 2.62276 R29 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R30 2.62544 0.00000 -0.00000 -0.00000 -0.00000 2.62544 R31 2.78004 0.00000 -0.00000 0.00000 0.00000 2.78005 R32 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R33 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R34 2.04502 0.00000 -0.00000 0.00000 0.00000 2.04502 R35 2.31790 -0.00000 0.00000 -0.00000 -0.00000 2.31790 R36 2.31729 -0.00000 0.00000 -0.00000 -0.00000 2.31729 A1 1.98562 -0.00000 0.00000 -0.00001 -0.00000 1.98562 A2 1.88259 0.00000 -0.00000 -0.00000 -0.00000 1.88259 A3 1.87913 0.00000 0.00000 0.00000 0.00000 1.87913 A4 1.91487 0.00000 -0.00000 -0.00000 -0.00000 1.91486 A5 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 A6 1.87154 -0.00000 -0.00000 0.00000 0.00000 1.87155 A7 1.95662 -0.00000 0.00000 -0.00001 -0.00001 1.95661 A8 1.85569 0.00000 0.00000 0.00000 0.00000 1.85569 A9 1.88639 -0.00000 0.00000 -0.00000 -0.00000 1.88639 A10 1.96079 -0.00000 0.00000 -0.00000 -0.00000 1.96079 A11 1.89197 0.00000 -0.00000 -0.00000 -0.00000 1.89197 A12 1.91077 0.00000 -0.00000 0.00002 0.00001 1.91079 A13 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A14 2.10550 0.00000 -0.00000 0.00000 0.00000 2.10550 A15 2.06044 0.00000 -0.00000 0.00000 0.00000 2.06045 A16 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11964 A17 2.08465 0.00000 0.00000 0.00000 0.00000 2.08466 A18 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A19 2.08904 0.00000 -0.00000 -0.00000 -0.00000 2.08904 A20 2.08196 -0.00000 -0.00000 -0.00000 -0.00000 2.08196 A21 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A22 2.08499 0.00000 0.00000 0.00000 0.00000 2.08500 A23 2.17557 -0.00000 0.00000 -0.00000 -0.00000 2.17557 A24 2.02261 0.00000 -0.00000 -0.00000 -0.00000 2.02261 A25 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A26 2.07215 -0.00000 -0.00000 -0.00000 -0.00000 2.07215 A27 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A28 2.11729 -0.00000 -0.00000 -0.00000 -0.00000 2.11729 A29 2.08776 -0.00000 -0.00000 -0.00000 -0.00000 2.08776 A30 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A31 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 A32 1.94346 -0.00000 0.00000 -0.00000 -0.00000 1.94346 A33 1.94353 -0.00000 0.00000 -0.00000 -0.00000 1.94352 A34 1.84746 0.00000 -0.00000 0.00001 0.00001 1.84747 A35 1.91123 -0.00000 0.00000 -0.00000 -0.00000 1.91123 A36 1.90847 0.00000 0.00000 0.00000 0.00000 1.90847 A37 1.90836 -0.00000 -0.00000 -0.00000 -0.00000 1.90836 A38 1.89322 0.00000 -0.00000 0.00001 0.00001 1.89322 A39 2.10094 -0.00000 -0.00000 -0.00000 -0.00000 2.10093 A40 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A41 2.06837 0.00000 -0.00000 0.00000 0.00000 2.06837 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A44 2.07897 0.00000 -0.00000 0.00000 0.00000 2.07897 A45 2.07045 0.00000 -0.00000 0.00000 0.00000 2.07045 A46 2.12383 0.00000 -0.00000 -0.00000 -0.00000 2.12383 A47 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A48 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A49 2.07940 0.00000 -0.00000 0.00000 0.00000 2.07940 A50 2.08090 0.00000 -0.00000 0.00000 0.00000 2.08090 A51 2.07475 0.00000 -0.00000 0.00000 0.00000 2.07475 A52 2.08694 -0.00000 0.00000 -0.00000 0.00000 2.08694 A53 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12149 A54 2.11287 -0.00000 0.00000 -0.00000 -0.00000 2.11287 A55 2.08393 -0.00000 0.00000 0.00000 0.00000 2.08393 A56 2.08634 0.00000 -0.00000 0.00000 0.00000 2.08634 A57 2.05583 0.00000 -0.00000 0.00001 0.00001 2.05583 A58 2.05589 0.00000 -0.00000 0.00001 0.00001 2.05590 A59 2.17147 -0.00001 0.00000 -0.00002 -0.00001 2.17145 D1 2.99968 0.00000 -0.00002 0.00002 -0.00000 2.99968 D2 -1.13448 -0.00000 -0.00002 0.00001 -0.00001 -1.13449 D3 0.91559 0.00000 -0.00002 0.00003 0.00001 0.91560 D4 0.87124 0.00000 -0.00002 0.00003 0.00001 0.87125 D5 3.02026 -0.00000 -0.00002 0.00002 0.00000 3.02026 D6 -1.21285 0.00000 -0.00002 0.00004 0.00002 -1.21283 D7 -1.14327 0.00000 -0.00002 0.00003 0.00001 -1.14326 D8 1.00575 -0.00000 -0.00002 0.00002 -0.00000 1.00575 D9 3.05583 0.00000 -0.00002 0.00004 0.00002 3.05584 D10 -1.67136 -0.00000 0.00000 0.00000 0.00000 -1.67136 D11 1.45812 0.00000 0.00000 0.00002 0.00003 1.45814 D12 0.43912 -0.00000 0.00000 -0.00001 -0.00001 0.43911 D13 -2.71459 -0.00000 0.00000 0.00001 0.00002 -2.71458 D14 2.49760 0.00000 0.00000 -0.00000 -0.00000 2.49760 D15 -0.65611 0.00000 0.00000 0.00002 0.00002 -0.65609 D16 1.33453 0.00000 -0.00000 0.00001 0.00000 1.33453 D17 -1.78709 0.00000 -0.00000 -0.00002 -0.00002 -1.78711 D18 -0.75404 0.00000 -0.00001 0.00001 0.00001 -0.75403 D19 2.40754 0.00000 -0.00000 -0.00001 -0.00001 2.40752 D20 -2.86785 -0.00000 -0.00000 -0.00000 -0.00001 -2.86785 D21 0.29373 -0.00000 -0.00000 -0.00003 -0.00003 0.29370 D22 -3.12941 0.00000 0.00000 0.00008 0.00008 -3.12933 D23 -0.98301 -0.00000 0.00001 0.00007 0.00007 -0.98294 D24 1.11997 0.00000 0.00000 0.00007 0.00008 1.12005 D25 -3.11775 -0.00000 0.00000 -0.00004 -0.00003 -3.11778 D26 0.03638 -0.00000 0.00000 -0.00002 -0.00002 0.03636 D27 0.00437 -0.00000 0.00000 -0.00001 -0.00001 0.00436 D28 -3.12469 -0.00000 0.00000 0.00000 0.00000 -3.12469 D29 3.11350 0.00000 -0.00000 0.00003 0.00003 3.11352 D30 -0.03217 0.00000 -0.00000 0.00003 0.00003 -0.03214 D31 -0.00875 0.00000 -0.00000 0.00000 0.00000 -0.00875 D32 3.12877 0.00000 -0.00000 0.00001 0.00001 3.12877 D33 0.00307 0.00000 -0.00000 0.00001 0.00001 0.00307 D34 -3.13710 0.00000 0.00000 0.00001 0.00001 -3.13709 D35 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D36 -0.00800 -0.00000 0.00000 0.00000 0.00000 -0.00800 D37 -0.00628 0.00000 -0.00000 -0.00000 -0.00000 -0.00628 D38 -3.14145 0.00000 0.00000 0.00000 0.00001 -3.14144 D39 3.13386 0.00000 -0.00000 -0.00001 -0.00001 3.13386 D40 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D41 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D42 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D43 3.13772 -0.00000 -0.00000 -0.00001 -0.00001 3.13771 D44 0.00567 -0.00000 -0.00000 -0.00001 -0.00001 0.00566 D45 -0.00491 -0.00000 -0.00001 -0.00015 -0.00015 -0.00506 D46 -3.14029 -0.00000 -0.00001 -0.00014 -0.00015 -3.14043 D47 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D48 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D49 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D50 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D51 -1.06699 0.00000 0.00001 0.00013 0.00014 -1.06685 D52 1.07162 0.00000 0.00001 0.00013 0.00013 1.07175 D53 -3.13932 0.00000 0.00001 0.00013 0.00013 -3.13919 D54 3.12670 0.00000 0.00000 0.00001 0.00001 3.12671 D55 -0.02265 0.00000 0.00000 0.00001 0.00001 -0.02264 D56 -0.00309 -0.00000 0.00000 -0.00001 -0.00001 -0.00310 D57 3.13075 -0.00000 0.00000 -0.00001 -0.00001 3.13074 D58 -3.12886 -0.00000 -0.00000 -0.00002 -0.00002 -3.12887 D59 0.00167 0.00000 -0.00000 -0.00001 -0.00001 0.00166 D60 0.00084 0.00000 -0.00000 0.00001 0.00001 0.00085 D61 3.13137 0.00000 -0.00000 0.00001 0.00001 3.13138 D62 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D63 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D64 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13111 D65 0.00441 0.00000 -0.00000 0.00001 0.00001 0.00442 D66 -0.00016 0.00000 -0.00000 0.00001 0.00001 -0.00015 D67 3.13824 0.00000 -0.00000 0.00001 0.00000 3.13825 D68 -3.13581 0.00000 -0.00000 0.00000 0.00000 -3.13581 D69 0.00259 0.00000 -0.00000 0.00000 0.00000 0.00259 D70 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 D71 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14030 D72 -3.14041 -0.00000 0.00000 -0.00001 -0.00001 -3.14042 D73 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D74 0.00758 -0.00000 -0.00001 0.00006 0.00005 0.00763 D75 -3.13469 0.00000 0.00001 0.00003 0.00004 -3.13465 D76 -3.13713 -0.00000 -0.00001 0.00005 0.00005 -3.13708 D77 0.00379 0.00000 0.00001 0.00002 0.00004 0.00383 D78 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D79 -3.12886 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D80 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D81 0.01199 -0.00000 0.00000 -0.00001 -0.00001 0.01198 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-9.098206D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5086 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4311 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3926 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R13 R(5,16) 1.081 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3627 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3847 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R19 R(11,12) 1.421 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9641 -DE/DX = 0.0 ! ! R24 R(21,22) 1.3982 -DE/DX = 0.0 ! ! R25 R(21,26) 1.3986 -DE/DX = 0.0 ! ! R26 R(22,23) 1.3873 -DE/DX = 0.0 ! ! R27 R(22,33) 1.0842 -DE/DX = 0.0 ! ! R28 R(23,24) 1.3879 -DE/DX = 0.0 ! ! R29 R(23,32) 1.0804 -DE/DX = 0.0 ! ! R30 R(24,25) 1.3893 -DE/DX = 0.0 ! ! R31 R(24,29) 1.4711 -DE/DX = 0.0 ! ! R32 R(25,26) 1.3862 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0805 -DE/DX = 0.0 ! ! R34 R(26,27) 1.0822 -DE/DX = 0.0 ! ! R35 R(29,30) 1.2266 -DE/DX = 0.0 ! ! R36 R(29,31) 1.2263 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.7676 -DE/DX = 0.0 ! ! A2 A(2,1,34) 107.8645 -DE/DX = 0.0 ! ! A3 A(2,1,35) 107.6663 -DE/DX = 0.0 ! ! A4 A(21,1,34) 109.7138 -DE/DX = 0.0 ! ! A5 A(21,1,35) 110.3559 -DE/DX = 0.0 ! ! A6 A(34,1,35) 107.2315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1059 -DE/DX = 0.0 ! ! A8 A(1,2,18) 106.323 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.0822 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.3452 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.4018 -DE/DX = 0.0 ! ! A12 A(18,2,20) 109.4792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.2998 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.636 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.0547 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.4466 -DE/DX = 0.0 ! ! A17 A(3,4,17) 119.4419 -DE/DX = 0.0 ! ! A18 A(5,4,17) 119.1076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6934 -DE/DX = 0.0 ! ! A20 A(4,5,16) 119.2874 -DE/DX = 0.0 ! ! A21 A(6,5,16) 121.0191 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.4614 -DE/DX = 0.0 ! ! A23 A(5,6,11) 124.6508 -DE/DX = 0.0 ! ! A24 A(7,6,11) 115.8869 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0299 -DE/DX = 0.0 ! ! A26 A(6,7,10) 118.7254 -DE/DX = 0.0 ! ! A27 A(8,7,10) 121.2423 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.3117 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.62 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.0678 -DE/DX = 0.0 ! ! A31 A(6,11,12) 118.4667 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.352 -DE/DX = 0.0 ! ! A33 A(11,12,14) 111.3558 -DE/DX = 0.0 ! ! A34 A(11,12,15) 105.8519 -DE/DX = 0.0 ! ! A35 A(13,12,14) 109.5055 -DE/DX = 0.0 ! ! A36 A(13,12,15) 109.3471 -DE/DX = 0.0 ! ! A37 A(14,12,15) 109.3412 -DE/DX = 0.0 ! ! A38 A(2,18,19) 108.4734 -DE/DX = 0.0 ! ! A39 A(1,21,22) 120.3749 -DE/DX = 0.0 ! ! A40 A(1,21,26) 121.1128 -DE/DX = 0.0 ! ! A41 A(22,21,26) 118.5089 -DE/DX = 0.0 ! ! A42 A(21,22,23) 121.2977 -DE/DX = 0.0 ! ! A43 A(21,22,33) 119.5847 -DE/DX = 0.0 ! ! A44 A(23,22,33) 119.1161 -DE/DX = 0.0 ! ! A45 A(22,23,24) 118.6282 -DE/DX = 0.0 ! ! A46 A(22,23,32) 121.6863 -DE/DX = 0.0 ! ! A47 A(24,23,32) 119.6846 -DE/DX = 0.0 ! ! A48 A(23,24,25) 121.6323 -DE/DX = 0.0 ! ! A49 A(23,24,29) 119.1408 -DE/DX = 0.0 ! ! A50 A(25,24,29) 119.2267 -DE/DX = 0.0 ! ! A51 A(24,25,26) 118.8743 -DE/DX = 0.0 ! ! A52 A(24,25,28) 119.573 -DE/DX = 0.0 ! ! A53 A(26,25,28) 121.5527 -DE/DX = 0.0 ! ! A54 A(21,26,25) 121.0584 -DE/DX = 0.0 ! ! A55 A(21,26,27) 119.4004 -DE/DX = 0.0 ! ! A56 A(25,26,27) 119.5382 -DE/DX = 0.0 ! ! A57 A(24,29,30) 117.7901 -DE/DX = 0.0 ! ! A58 A(24,29,31) 117.794 -DE/DX = 0.0 ! ! A59 A(30,29,31) 124.4159 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 171.869 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -65.0012 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 52.4596 -DE/DX = 0.0 ! ! D4 D(34,1,2,3) 49.9182 -DE/DX = 0.0 ! ! D5 D(34,1,2,18) 173.048 -DE/DX = 0.0 ! ! D6 D(34,1,2,20) -69.4912 -DE/DX = 0.0 ! ! D7 D(35,1,2,3) -65.5047 -DE/DX = 0.0 ! ! D8 D(35,1,2,18) 57.6251 -DE/DX = 0.0 ! ! D9 D(35,1,2,20) 175.0859 -DE/DX = 0.0 ! ! D10 D(2,1,21,22) -95.762 -DE/DX = 0.0 ! ! D11 D(2,1,21,26) 83.5439 -DE/DX = 0.0 ! ! D12 D(34,1,21,22) 25.1595 -DE/DX = 0.0 ! ! D13 D(34,1,21,26) -155.5347 -DE/DX = 0.0 ! ! D14 D(35,1,21,22) 143.1018 -DE/DX = 0.0 ! ! D15 D(35,1,21,26) -37.5923 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 76.4627 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -102.3925 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -43.203 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 137.9417 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) -164.3155 -DE/DX = 0.0 ! ! D21 D(20,2,3,8) 16.8293 -DE/DX = 0.0 ! ! D22 D(1,2,18,19) -179.3021 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -56.3226 -DE/DX = 0.0 ! ! D24 D(20,2,18,19) 64.1697 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.6336 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 2.0844 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) 0.2503 -DE/DX = 0.0 ! ! D28 D(8,3,4,17) -179.0317 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 178.3903 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -1.8433 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) -0.5013 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) 179.2651 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.1756 -DE/DX = 0.0 ! ! D34 D(3,4,5,16) -179.7426 -DE/DX = 0.0 ! ! D35 D(17,4,5,6) 179.46 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -0.4582 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.3595 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -179.9917 -DE/DX = 0.0 ! ! D39 D(16,5,6,7) 179.5572 -DE/DX = 0.0 ! ! D40 D(16,5,6,11) -0.075 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 0.1147 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) -179.3387 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) 179.7783 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.325 -DE/DX = 0.0 ! ! D45 D(5,6,11,12) -0.2812 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -179.9253 -DE/DX = 0.0 ! ! D47 D(6,7,8,3) 0.3238 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.4439 -DE/DX = 0.0 ! ! D49 D(10,7,8,3) 179.7631 -DE/DX = 0.0 ! ! D50 D(10,7,8,9) -0.0046 -DE/DX = 0.0 ! ! D51 D(6,11,12,13) -61.1342 -DE/DX = 0.0 ! ! D52 D(6,11,12,14) 61.3992 -DE/DX = 0.0 ! ! D53 D(6,11,12,15) -179.87 -DE/DX = 0.0 ! ! D54 D(1,21,22,23) 179.1467 -DE/DX = 0.0 ! ! D55 D(1,21,22,33) -1.2977 -DE/DX = 0.0 ! ! D56 D(26,21,22,23) -0.177 -DE/DX = 0.0 ! ! D57 D(26,21,22,33) 179.3786 -DE/DX = 0.0 ! ! D58 D(1,21,26,25) -179.2703 -DE/DX = 0.0 ! ! D59 D(1,21,26,27) 0.0957 -DE/DX = 0.0 ! ! D60 D(22,21,26,25) 0.0483 -DE/DX = 0.0 ! ! D61 D(22,21,26,27) 179.4143 -DE/DX = 0.0 ! ! D62 D(21,22,23,24) 0.1579 -DE/DX = 0.0 ! ! D63 D(21,22,23,32) 179.8102 -DE/DX = 0.0 ! ! D64 D(33,22,23,24) -179.3998 -DE/DX = 0.0 ! ! D65 D(33,22,23,32) 0.2525 -DE/DX = 0.0 ! ! D66 D(22,23,24,25) -0.0092 -DE/DX = 0.0 ! ! D67 D(22,23,24,29) 179.808 -DE/DX = 0.0 ! ! D68 D(32,23,24,25) -179.6687 -DE/DX = 0.0 ! ! D69 D(32,23,24,29) 0.1486 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -0.1152 -DE/DX = 0.0 ! ! D71 D(23,24,25,28) 179.9264 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) -179.9323 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) 0.1093 -DE/DX = 0.0 ! ! D74 D(23,24,29,30) 0.4341 -DE/DX = 0.0 ! ! D75 D(23,24,29,31) -179.6046 -DE/DX = 0.0 ! ! D76 D(25,24,29,30) -179.7442 -DE/DX = 0.0 ! ! D77 D(25,24,29,31) 0.2171 -DE/DX = 0.0 ! ! D78 D(24,25,26,21) 0.0944 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) -179.2708 -DE/DX = 0.0 ! ! D80 D(28,25,26,21) -179.9481 -DE/DX = 0.0 ! ! D81 D(28,25,26,27) 0.6868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000117 0.000608 0.000164 2 6 0 -0.000159 0.000440 1.541206 3 6 0 1.403378 0.000332 2.111335 4 6 0 2.178354 1.156906 2.125678 5 6 0 3.478981 1.153817 2.623329 6 6 0 4.027359 -0.030631 3.117279 7 6 0 3.259426 -1.197795 3.112551 8 6 0 1.966111 -1.174384 2.618393 9 1 0 1.380399 -2.087919 2.630583 10 1 0 3.692931 -2.107577 3.508582 11 8 0 5.285770 -0.148504 3.626545 12 6 0 6.114032 1.005644 3.659296 13 1 0 6.295090 1.394721 2.652872 14 1 0 5.677045 1.792125 4.281882 15 1 0 7.056561 0.682668 4.095747 16 1 0 4.048045 2.072866 2.621514 17 1 0 1.758868 2.083853 1.752600 18 8 0 -0.750741 1.150546 1.943517 19 1 0 -0.761220 1.186840 2.906886 20 1 0 -0.512600 -0.908598 1.881800 21 6 0 -1.366835 -0.194548 -0.607884 22 6 0 -1.789339 -1.467224 -1.003813 23 6 0 -3.048636 -1.671357 -1.548852 24 6 0 -3.892506 -0.579946 -1.700445 25 6 0 -3.504874 0.699083 -1.320909 26 6 0 -2.243575 0.882177 -0.775840 27 1 0 -1.935006 1.871927 -0.465538 28 1 0 -4.188207 1.525200 -1.455020 29 7 0 -5.228859 -0.782869 -2.281156 30 8 0 -5.545579 -1.923455 -2.602490 31 8 0 -5.951241 0.199531 -2.410630 32 1 0 -3.380426 -2.651483 -1.859688 33 1 0 -1.120000 -2.312641 -0.890890 34 1 0 0.668932 -0.794432 -0.334818 35 1 0 0.431812 0.948527 -0.331480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541042 0.000000 3 C 2.535121 1.514913 0.000000 4 C 3.255851 2.534746 1.392285 0.000000 5 C 4.507217 3.821738 2.429155 1.392586 0.000000 6 C 5.092931 4.325029 2.810366 2.410879 1.395573 7 C 4.663447 3.811795 2.425459 2.772589 2.411974 8 C 3.478761 2.531157 1.397759 2.392222 2.776566 9 H 3.631373 2.730187 2.151961 3.379430 3.861729 10 H 5.512898 4.685426 3.411397 3.855284 3.386169 11 O 6.411978 5.684352 4.170249 3.689543 2.442737 12 C 7.195982 6.548287 5.059357 4.226632 2.835256 13 H 6.972090 6.542933 5.115313 4.157163 2.826549 14 H 7.332994 6.553783 5.117228 4.158552 2.826609 15 H 8.187534 7.535808 6.030087 5.282327 3.897316 16 H 5.249128 4.674395 3.398521 2.140229 1.080966 17 H 3.241137 2.734862 2.143858 1.083692 2.140544 18 O 2.379583 1.431074 2.447731 2.934761 4.284006 19 H 3.230395 1.962610 2.593489 3.041756 4.249800 20 H 2.151708 1.097703 2.133029 3.401032 4.553696 21 C 1.508551 2.554293 3.886671 4.676232 5.978357 22 C 2.522661 3.439815 4.695882 5.694063 6.912396 23 C 3.806362 4.651514 6.000995 6.987322 8.246120 24 C 4.287168 5.098581 6.550785 7.383171 8.720080 25 C 3.810043 4.578519 6.029884 6.662406 8.033557 26 C 2.532282 3.343513 4.734311 5.296012 6.661516 27 H 2.731759 3.357546 4.613886 4.913795 6.274395 28 H 4.688501 5.370476 6.805140 7.313695 8.692332 29 N 5.758299 6.524058 7.993369 8.834575 10.179941 30 O 6.420902 7.184935 8.614471 9.565738 10.872970 31 O 6.423969 7.146469 8.635871 9.358684 10.732217 32 H 4.681787 5.479506 6.759137 7.828602 9.034889 33 H 2.720153 3.538287 4.553090 5.658319 6.746606 34 H 1.091754 2.144521 2.674832 3.484266 4.521359 35 H 1.093207 2.142994 2.794702 3.021830 4.249504 6 7 8 9 10 6 C 0.000000 7 C 1.397145 0.000000 8 C 2.409523 1.384704 0.000000 9 H 3.387580 2.134327 1.085243 0.000000 10 H 2.139781 1.082807 2.155272 2.473676 0.000000 11 O 1.362660 2.339075 3.617863 4.472716 2.527651 12 C 2.392039 3.647307 4.800130 5.747665 3.946719 13 H 2.718439 4.018420 5.034039 6.023576 4.446298 14 H 2.720331 4.018935 5.033726 6.020190 4.443240 15 H 3.262247 4.349833 5.616396 6.483955 4.409562 16 H 2.161229 3.400038 3.857343 4.942524 4.288252 17 H 3.388133 3.856210 3.377670 4.279926 4.938842 18 O 5.059954 4.791950 3.638961 3.937191 5.728090 19 H 4.945401 4.679142 3.618969 3.922616 5.572673 20 H 4.786279 3.978261 2.599465 2.352641 4.665883 21 C 6.557517 6.020832 4.741040 4.649711 6.797514 22 C 7.271945 6.519745 5.225852 4.862236 7.129309 23 C 8.633335 7.857772 6.539159 6.103897 8.438996 24 C 9.286360 8.642731 7.302678 6.988227 9.327727 25 C 8.772944 8.307194 6.997118 6.873686 9.110968 26 C 7.437353 7.051871 5.785474 5.792959 7.908035 27 H 7.211525 7.014843 5.831753 6.021482 7.956365 28 H 9.530061 9.151210 7.858503 7.794623 9.997337 29 N 10.741812 10.065546 8.713578 8.337303 10.717941 30 O 11.311043 10.522186 9.178465 8.682239 11.078320 31 O 11.409786 10.830255 9.479618 9.186903 11.548587 32 H 9.301309 8.421639 7.128849 6.568530 8.896434 33 H 6.911461 6.037366 4.809862 4.324727 6.523933 34 H 4.876412 4.331017 3.247844 3.312536 5.063659 35 H 5.077465 4.946054 3.944943 4.346681 5.892431 11 12 13 14 15 11 O 0.000000 12 C 1.420967 0.000000 13 H 2.085260 1.094099 0.000000 14 H 2.085331 1.094131 1.787060 0.000000 15 H 2.011641 1.087734 1.780098 1.780058 0.000000 16 H 2.734325 2.546420 2.347355 2.342920 3.627283 17 H 4.575382 4.874985 4.675757 4.672738 5.959800 18 O 6.399966 7.077429 7.085658 6.869935 8.112026 19 H 6.234351 6.918673 7.063940 6.611220 7.923716 20 H 6.102702 7.122925 7.228034 7.167008 8.045240 21 C 7.886041 8.695553 8.477228 8.801870 9.687479 22 C 8.557826 9.503838 9.323093 9.711272 10.434438 23 C 9.928048 10.874080 10.693949 11.051275 11.811771 24 C 10.620909 11.461751 11.253346 11.532184 12.452796 25 C 10.122802 10.836041 10.597837 10.811737 11.869472 26 C 8.782615 9.462308 9.215616 9.441651 10.500700 27 H 8.542065 9.085797 8.814005 8.971492 10.152237 28 H 10.880249 11.513570 11.260165 11.415186 12.568440 29 N 12.077282 12.928608 12.723519 12.986254 13.919204 30 O 12.620200 13.554930 13.372755 13.680183 14.507660 31 O 12.760838 13.530137 13.305643 13.510851 14.552294 32 H 10.557774 11.574908 11.417118 11.811110 12.470544 33 H 8.131702 9.167683 9.015894 9.476628 10.034668 34 H 6.117581 6.988729 6.735899 7.285972 7.912871 35 H 6.358485 6.943859 6.594200 7.036137 7.972347 16 17 18 19 20 16 H 0.000000 17 H 2.448564 0.000000 18 O 4.933427 2.684334 0.000000 19 H 4.898521 2.913392 0.964109 0.000000 20 H 5.498708 3.759125 2.073788 2.345948 0.000000 21 C 6.700082 4.531336 2.949321 3.824736 2.727290 22 C 7.729831 5.726930 4.076538 4.836801 3.204511 23 C 9.042900 6.936373 5.043818 5.766729 4.333896 24 C 9.421736 7.138443 5.113096 5.844141 4.936017 25 C 8.629981 6.250682 4.294828 5.063576 4.668586 26 C 7.248741 4.884320 3.113757 3.981541 3.642280 27 H 6.735515 4.313901 2.779643 3.635981 3.906987 28 H 9.206189 6.780016 4.848360 5.557423 5.528818 29 N 10.874389 8.562570 6.452867 7.124277 6.291987 30 O 11.631786 9.401078 7.287396 7.932039 6.816867 31 O 11.349783 8.962640 6.848958 7.495803 7.016531 32 H 9.878402 7.866662 5.986237 6.656815 5.026013 33 H 7.634025 5.882607 4.490421 5.176696 3.166714 34 H 5.327260 3.718843 3.315000 4.059484 2.514448 35 H 4.802234 2.719086 2.571936 3.459354 3.039644 21 22 23 24 25 21 C 0.000000 22 C 1.398203 0.000000 23 C 2.427929 1.387288 0.000000 24 C 2.778712 2.386603 1.387903 0.000000 25 C 2.424499 2.781456 2.424684 1.389323 0.000000 26 C 1.398649 2.403744 2.786791 2.389910 1.386182 27 H 2.147883 3.385393 3.868927 3.371718 2.138156 28 H 3.411058 3.861703 3.394908 2.139932 1.080462 29 N 4.249846 3.732324 2.465573 1.471136 2.467869 30 O 4.942619 4.107707 2.721843 2.313299 3.561549 31 O 4.941859 4.698790 3.559213 2.313079 2.724289 32 H 3.414395 2.160220 1.080441 2.139826 3.395889 33 H 2.151124 1.084203 2.136305 3.368146 3.865620 34 H 2.139807 2.635014 4.007891 4.766305 4.541324 35 H 2.148988 3.349835 4.523197 4.786442 4.066779 26 27 28 29 30 26 C 0.000000 27 H 1.082178 0.000000 28 H 2.157859 2.485199 0.000000 29 N 3.735006 4.603681 2.663201 0.000000 30 O 4.702281 5.657538 3.879738 1.226582 0.000000 31 O 4.109176 4.765546 2.403929 1.226258 2.169895 32 H 3.867028 4.949155 4.273283 2.661965 2.402014 33 H 3.388586 4.284362 4.945822 4.599539 4.760966 34 H 3.389427 3.729216 5.497940 6.210661 6.710975 35 H 2.712850 2.544104 4.789517 6.232348 7.009635 31 32 33 34 35 31 O 0.000000 32 H 3.878261 0.000000 33 H 5.653451 2.482521 0.000000 34 H 7.008826 4.708627 2.411317 0.000000 35 H 6.754792 5.461562 3.654624 1.759018 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115882 -0.045412 -0.687018 2 6 0 -0.663729 -0.138917 0.638982 3 6 0 -2.156044 0.024199 0.435634 4 6 0 -2.933426 -1.010420 -0.077882 5 6 0 -4.300531 -0.854448 -0.292345 6 6 0 -4.912873 0.363190 0.007686 7 6 0 -4.145431 1.408681 0.527298 8 6 0 -2.788217 1.233443 0.738645 9 1 0 -2.208747 2.052941 1.151428 10 1 0 -4.634730 2.344677 0.765980 11 8 0 -6.239183 0.625937 -0.161750 12 6 0 -7.071363 -0.399899 -0.685471 13 1 0 -6.752938 -0.697702 -1.688951 14 1 0 -7.083193 -1.276455 -0.030771 15 1 0 -8.071198 0.025465 -0.736078 16 1 0 -4.871473 -1.682369 -0.688652 17 1 0 -2.469329 -1.962799 -0.305864 18 8 0 -0.328264 -1.405570 1.214329 19 1 0 -0.809982 -1.501464 2.043942 20 1 0 -0.313665 0.666495 1.297554 21 6 0 1.613594 -0.008084 -0.510407 22 6 0 2.292281 1.214094 -0.485159 23 6 0 3.666793 1.271592 -0.306336 24 6 0 4.367861 0.083467 -0.154219 25 6 0 3.726801 -1.148903 -0.177115 26 6 0 2.352474 -1.185330 -0.354307 27 1 0 1.840616 -2.138772 -0.361992 28 1 0 4.305498 -2.053327 -0.056594 29 7 0 5.826404 0.131086 0.031859 30 8 0 6.364579 1.233101 0.052692 31 8 0 6.422009 -0.933553 0.156392 32 1 0 4.197960 2.212286 -0.288816 33 1 0 1.738064 2.136907 -0.614610 34 1 0 -0.216067 0.854802 -1.207932 35 1 0 -0.173193 -0.901128 -1.302881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171896 0.1002839 0.0969031 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16894 -19.15739 -19.15728 -19.14021 -14.55217 Alpha occ. eigenvalues -- -10.24762 -10.24616 -10.23664 -10.23635 -10.20799 Alpha occ. eigenvalues -- -10.20198 -10.20051 -10.19649 -10.19303 -10.19199 Alpha occ. eigenvalues -- -10.18973 -10.18860 -10.18730 -10.18668 -10.18302 Alpha occ. eigenvalues -- -1.23253 -1.08326 -1.05904 -1.04271 -0.89725 Alpha occ. eigenvalues -- -0.87453 -0.82994 -0.79307 -0.77610 -0.76914 Alpha occ. eigenvalues -- -0.75863 -0.72096 -0.68947 -0.64308 -0.63839 Alpha occ. eigenvalues -- -0.62720 -0.59896 -0.59159 -0.56570 -0.55539 Alpha occ. eigenvalues -- -0.53993 -0.53825 -0.52048 -0.51632 -0.49384 Alpha occ. eigenvalues -- -0.48688 -0.48533 -0.47587 -0.46592 -0.46366 Alpha occ. eigenvalues -- -0.44946 -0.44195 -0.43980 -0.43075 -0.41127 Alpha occ. eigenvalues -- -0.40379 -0.39667 -0.38987 -0.38143 -0.37462 Alpha occ. eigenvalues -- -0.36719 -0.35372 -0.34305 -0.33739 -0.31903 Alpha occ. eigenvalues -- -0.31622 -0.30126 -0.29878 -0.28061 -0.27774 Alpha occ. eigenvalues -- -0.27297 -0.23715 Alpha virt. eigenvalues -- -0.09707 -0.03598 -0.03101 -0.02199 -0.01092 Alpha virt. eigenvalues -- -0.00775 -0.00282 0.00649 0.00894 0.01634 Alpha virt. eigenvalues -- 0.01895 0.02436 0.03220 0.03429 0.03940 Alpha virt. eigenvalues -- 0.04232 0.04579 0.05796 0.05857 0.06191 Alpha virt. eigenvalues -- 0.07022 0.07892 0.08054 0.08292 0.08584 Alpha virt. eigenvalues -- 0.09160 0.09423 0.10342 0.10446 0.10946 Alpha virt. eigenvalues -- 0.11249 0.11811 0.12311 0.12443 0.12661 Alpha virt. eigenvalues -- 0.13037 0.13223 0.13505 0.13955 0.14168 Alpha virt. eigenvalues -- 0.14600 0.14854 0.15208 0.15383 0.15789 Alpha virt. eigenvalues -- 0.16094 0.16515 0.16816 0.17065 0.17215 Alpha virt. eigenvalues -- 0.18035 0.18236 0.18366 0.18553 0.18933 Alpha virt. eigenvalues -- 0.19198 0.19440 0.19603 0.19926 0.19998 Alpha virt. eigenvalues -- 0.20215 0.20479 0.20830 0.21105 0.21895 Alpha virt. eigenvalues -- 0.22102 0.22171 0.22569 0.22664 0.22888 Alpha virt. eigenvalues -- 0.23314 0.23713 0.23738 0.24530 0.24978 Alpha virt. eigenvalues -- 0.25167 0.25445 0.25839 0.26415 0.26837 Alpha virt. eigenvalues -- 0.27200 0.27303 0.27641 0.27771 0.28066 Alpha virt. eigenvalues -- 0.28429 0.28668 0.29282 0.29620 0.30000 Alpha virt. eigenvalues -- 0.30094 0.30446 0.30992 0.31908 0.32165 Alpha virt. eigenvalues -- 0.32579 0.33058 0.33216 0.33664 0.34018 Alpha virt. eigenvalues -- 0.34650 0.34962 0.35538 0.35715 0.36176 Alpha virt. eigenvalues -- 0.37227 0.37548 0.38176 0.38849 0.39074 Alpha virt. eigenvalues -- 0.39956 0.40850 0.41392 0.42138 0.43277 Alpha virt. eigenvalues -- 0.44886 0.45200 0.45687 0.46822 0.47967 Alpha virt. eigenvalues -- 0.48562 0.49377 0.49625 0.50239 0.50753 Alpha virt. eigenvalues -- 0.50986 0.51492 0.51897 0.52189 0.52754 Alpha virt. eigenvalues -- 0.53067 0.53875 0.54056 0.55044 0.55671 Alpha virt. eigenvalues -- 0.56410 0.56486 0.57409 0.58242 0.58529 Alpha virt. eigenvalues -- 0.59104 0.59790 0.60021 0.61040 0.61223 Alpha virt. eigenvalues -- 0.61691 0.62090 0.62233 0.62524 0.63273 Alpha virt. eigenvalues -- 0.64218 0.64468 0.65045 0.65491 0.66319 Alpha virt. eigenvalues -- 0.66568 0.66936 0.67225 0.67603 0.67919 Alpha virt. eigenvalues -- 0.68353 0.68910 0.69289 0.69910 0.69987 Alpha virt. eigenvalues -- 0.70926 0.71273 0.71634 0.72083 0.72702 Alpha virt. eigenvalues -- 0.73046 0.73740 0.74479 0.75028 0.75257 Alpha virt. eigenvalues -- 0.75976 0.76894 0.77676 0.78206 0.78291 Alpha virt. eigenvalues -- 0.79352 0.80014 0.80791 0.80919 0.81536 Alpha virt. eigenvalues -- 0.81813 0.82245 0.82919 0.83039 0.83783 Alpha virt. eigenvalues -- 0.84107 0.84712 0.85377 0.85693 0.86120 Alpha virt. eigenvalues -- 0.86957 0.88062 0.89178 0.89385 0.90828 Alpha virt. eigenvalues -- 0.91346 0.92938 0.93617 0.95391 0.95554 Alpha virt. eigenvalues -- 0.97073 0.98690 0.99467 1.00430 1.01562 Alpha virt. eigenvalues -- 1.01874 1.02778 1.03148 1.04151 1.04907 Alpha virt. eigenvalues -- 1.05473 1.06738 1.07777 1.08520 1.08845 Alpha virt. eigenvalues -- 1.10283 1.11056 1.12057 1.13309 1.13646 Alpha virt. eigenvalues -- 1.13665 1.14922 1.15232 1.16248 1.16929 Alpha virt. eigenvalues -- 1.17692 1.18070 1.18596 1.19489 1.19868 Alpha virt. eigenvalues -- 1.20295 1.20816 1.21704 1.22988 1.23758 Alpha virt. eigenvalues -- 1.24432 1.25373 1.25916 1.26997 1.28490 Alpha virt. eigenvalues -- 1.28952 1.29178 1.30189 1.31658 1.32553 Alpha virt. eigenvalues -- 1.32837 1.33636 1.34307 1.34613 1.34970 Alpha virt. eigenvalues -- 1.35461 1.36239 1.37613 1.37748 1.38239 Alpha virt. eigenvalues -- 1.38769 1.39681 1.41078 1.42732 1.43132 Alpha virt. eigenvalues -- 1.45667 1.46492 1.47358 1.48065 1.50860 Alpha virt. eigenvalues -- 1.51388 1.52161 1.52375 1.53112 1.54091 Alpha virt. eigenvalues -- 1.55021 1.56143 1.56963 1.58153 1.60270 Alpha virt. eigenvalues -- 1.61890 1.63776 1.64274 1.64686 1.65253 Alpha virt. eigenvalues -- 1.66029 1.66736 1.68106 1.68745 1.69589 Alpha virt. eigenvalues -- 1.72007 1.72591 1.73740 1.74620 1.76189 Alpha virt. eigenvalues -- 1.76967 1.77120 1.78005 1.78550 1.81080 Alpha virt. eigenvalues -- 1.82254 1.83279 1.84342 1.85102 1.86484 Alpha virt. eigenvalues -- 1.87733 1.88727 1.89606 1.90363 1.91734 Alpha virt. eigenvalues -- 1.93313 1.94625 1.97282 1.99007 1.99920 Alpha virt. eigenvalues -- 2.00243 2.03716 2.05378 2.07533 2.08603 Alpha virt. eigenvalues -- 2.13521 2.14028 2.16011 2.16151 2.17942 Alpha virt. eigenvalues -- 2.19682 2.20516 2.21577 2.23261 2.26230 Alpha virt. eigenvalues -- 2.27621 2.28430 2.30199 2.31726 2.32541 Alpha virt. eigenvalues -- 2.34942 2.36580 2.37325 2.37721 2.38150 Alpha virt. eigenvalues -- 2.40265 2.41210 2.44629 2.45464 2.48896 Alpha virt. eigenvalues -- 2.50565 2.53747 2.54965 2.59173 2.61086 Alpha virt. eigenvalues -- 2.62015 2.62565 2.62719 2.63858 2.65441 Alpha virt. eigenvalues -- 2.66767 2.66898 2.70535 2.71276 2.72671 Alpha virt. eigenvalues -- 2.73949 2.75278 2.77637 2.77835 2.78371 Alpha virt. eigenvalues -- 2.79222 2.80410 2.81984 2.82505 2.83253 Alpha virt. eigenvalues -- 2.84267 2.85559 2.87021 2.87819 2.88272 Alpha virt. eigenvalues -- 2.89191 2.90455 2.92063 2.93062 2.96155 Alpha virt. eigenvalues -- 2.96989 2.99555 3.01635 3.03823 3.05277 Alpha virt. eigenvalues -- 3.05719 3.08181 3.08303 3.09988 3.10878 Alpha virt. eigenvalues -- 3.11094 3.12359 3.12611 3.13761 3.14031 Alpha virt. eigenvalues -- 3.16335 3.17988 3.19056 3.21287 3.22111 Alpha virt. eigenvalues -- 3.23869 3.26175 3.27081 3.28525 3.29624 Alpha virt. eigenvalues -- 3.30523 3.30737 3.32117 3.33621 3.34342 Alpha virt. eigenvalues -- 3.34741 3.36996 3.37494 3.38005 3.39217 Alpha virt. eigenvalues -- 3.39577 3.40706 3.42048 3.42363 3.43627 Alpha virt. eigenvalues -- 3.44363 3.45610 3.47382 3.48244 3.48760 Alpha virt. eigenvalues -- 3.49939 3.53187 3.53856 3.54175 3.55184 Alpha virt. eigenvalues -- 3.55782 3.56692 3.57565 3.58032 3.58191 Alpha virt. eigenvalues -- 3.58749 3.59606 3.60207 3.61314 3.62410 Alpha virt. eigenvalues -- 3.62988 3.64781 3.65939 3.66465 3.68036 Alpha virt. eigenvalues -- 3.69424 3.71005 3.71413 3.72640 3.75004 Alpha virt. eigenvalues -- 3.76372 3.77471 3.78389 3.79571 3.80045 Alpha virt. eigenvalues -- 3.81251 3.81550 3.82213 3.83791 3.86203 Alpha virt. eigenvalues -- 3.86596 3.89130 3.92026 3.92153 3.93765 Alpha virt. eigenvalues -- 3.94869 3.94982 3.95981 3.97978 3.99146 Alpha virt. eigenvalues -- 3.99708 4.03242 4.03736 4.04532 4.08972 Alpha virt. eigenvalues -- 4.10704 4.15114 4.15807 4.15879 4.18166 Alpha virt. eigenvalues -- 4.23089 4.24193 4.29169 4.31969 4.33628 Alpha virt. eigenvalues -- 4.42812 4.43558 4.47284 4.54316 4.55660 Alpha virt. eigenvalues -- 4.65522 4.67327 4.68181 4.80911 4.81987 Alpha virt. eigenvalues -- 4.82154 4.83692 4.84145 4.87852 5.01973 Alpha virt. eigenvalues -- 5.02928 5.03063 5.04682 5.07222 5.11788 Alpha virt. eigenvalues -- 5.15570 5.26642 5.29921 5.48553 5.49518 Alpha virt. eigenvalues -- 5.50025 5.52361 5.81452 5.89330 6.00024 Alpha virt. eigenvalues -- 6.34183 6.72714 6.74642 6.81904 6.84674 Alpha virt. eigenvalues -- 6.91375 6.92618 6.96309 6.97355 7.02294 Alpha virt. eigenvalues -- 7.02720 7.05026 7.07175 7.07853 7.17473 Alpha virt. eigenvalues -- 7.21245 7.26634 7.30070 7.35929 7.44013 Alpha virt. eigenvalues -- 7.50818 23.65989 23.70119 23.90413 23.96899 Alpha virt. eigenvalues -- 23.98338 24.02462 24.03234 24.05278 24.06452 Alpha virt. eigenvalues -- 24.11491 24.12242 24.15076 24.15573 24.16032 Alpha virt. eigenvalues -- 24.21039 35.56597 49.95301 50.00047 50.03879 Alpha virt. eigenvalues -- 50.06507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.878747 -1.258841 1.202418 -0.006275 -0.403407 -0.015175 2 C -1.258841 12.844810 -4.690715 -2.976251 -0.023141 -1.001484 3 C 1.202418 -4.690715 12.178828 2.077035 -1.006341 -1.349150 4 C -0.006275 -2.976251 2.077035 8.819483 -0.198324 -0.282297 5 C -0.403407 -0.023141 -1.006341 -0.198324 8.620934 0.283725 6 C -0.015175 -1.001484 -1.349150 -0.282297 0.283725 7.786416 7 C -0.131961 0.947769 -0.496494 -1.504694 -0.371452 -0.310195 8 C 0.172708 0.829913 -1.690894 -0.234205 -1.341745 0.451328 9 H 0.009479 -0.031716 -0.067385 0.019125 -0.005275 0.021062 10 H -0.000057 0.007913 0.010945 -0.005241 0.025205 -0.058306 11 O -0.000365 -0.001226 -0.041481 0.063137 0.068380 0.456580 12 C -0.000320 -0.010148 -0.015369 -0.031933 -0.218156 -0.060871 13 H -0.000008 -0.001224 -0.000609 0.030435 0.022906 -0.057443 14 H -0.000036 0.000340 -0.000623 0.006793 0.038937 -0.045308 15 H 0.000001 0.000098 0.000458 -0.004665 -0.014612 0.026129 16 H 0.000481 0.004227 0.052277 0.031095 0.406581 -0.144658 17 H 0.004681 -0.015137 -0.032713 0.424507 -0.048752 0.000013 18 O -0.268484 0.361420 -0.364642 0.114541 0.154455 0.029616 19 H 0.019286 -0.092138 0.107659 0.029668 -0.018090 0.012286 20 H -0.032021 0.348608 -0.166982 0.041317 0.004474 0.015431 21 C -5.172285 0.725875 -0.409684 0.117965 0.316221 -0.028206 22 C -0.679185 1.478260 -1.057988 -0.325025 -0.107209 -0.022739 23 C -0.141117 0.129439 0.003131 -0.045496 -0.011241 -0.010203 24 C -1.129633 0.005303 -0.042411 0.014679 0.007592 0.001165 25 C 0.016226 -0.323374 0.211283 0.110884 0.031813 0.001885 26 C 0.532492 -1.166260 0.728825 0.205257 0.108805 0.034512 27 H -0.044797 0.015365 -0.012817 -0.003745 0.000754 -0.000167 28 H 0.007734 -0.000428 -0.000026 0.000159 0.000011 0.000001 29 N -0.004785 -0.000390 -0.000254 -0.000282 -0.000033 -0.000006 30 O 0.011456 0.000150 0.000060 -0.000015 -0.000000 -0.000000 31 O 0.012423 0.000163 0.000021 0.000014 -0.000001 0.000000 32 H 0.007726 0.000582 -0.000412 -0.000024 -0.000002 -0.000001 33 H 0.002096 0.004881 -0.002583 0.000310 -0.000068 0.000096 34 H 0.470452 -0.050044 0.005328 0.016846 0.009950 -0.001854 35 H 0.493446 -0.119304 0.020487 0.043931 0.000852 0.008483 7 8 9 10 11 12 1 C -0.131961 0.172708 0.009479 -0.000057 -0.000365 -0.000320 2 C 0.947769 0.829913 -0.031716 0.007913 -0.001226 -0.010148 3 C -0.496494 -1.690894 -0.067385 0.010945 -0.041481 -0.015369 4 C -1.504694 -0.234205 0.019125 -0.005241 0.063137 -0.031933 5 C -0.371452 -1.341745 -0.005275 0.025205 0.068380 -0.218156 6 C -0.310195 0.451328 0.021062 -0.058306 0.456580 -0.060871 7 C 8.654803 -0.681810 -0.043612 0.426144 -0.602688 0.129822 8 C -0.681810 8.543508 0.432670 -0.061966 0.011461 0.061705 9 H -0.043612 0.432670 0.587455 -0.006491 -0.000732 -0.000006 10 H 0.426144 -0.061966 -0.006491 0.565601 0.005362 -0.001910 11 O -0.602688 0.011461 -0.000732 0.005362 8.413557 0.201422 12 C 0.129822 0.061705 -0.000006 -0.001910 0.201422 4.877443 13 H -0.004152 -0.001620 -0.000001 0.000092 -0.030807 0.417504 14 H -0.007253 -0.002430 -0.000001 0.000099 -0.032335 0.415061 15 H 0.009132 0.000440 -0.000001 -0.000065 -0.053116 0.405867 16 H 0.010994 -0.010857 0.000118 -0.000378 -0.008279 -0.004292 17 H -0.010400 0.026535 -0.000512 0.000093 -0.000451 0.000294 18 O -0.014619 -0.020583 0.000476 0.000029 -0.000050 0.000005 19 H -0.019015 0.006902 0.000215 0.000003 -0.000015 0.000027 20 H 0.022861 0.076090 0.007256 -0.000045 -0.000021 -0.000017 21 C 0.069531 -0.431690 -0.004286 -0.000067 -0.000247 -0.000057 22 C 0.054907 0.399064 -0.002735 -0.000034 0.000042 -0.000178 23 C 0.022096 -0.049565 -0.000535 -0.000005 -0.000003 -0.000029 24 C 0.000979 0.016506 -0.000014 0.000001 0.000000 0.000002 25 C -0.002654 -0.095662 -0.000174 -0.000000 -0.000006 0.000017 26 C -0.037023 -0.131549 0.001208 0.000029 -0.000079 0.000163 27 H 0.000200 0.000863 0.000001 0.000000 0.000000 0.000000 28 H -0.000003 -0.000067 0.000000 0.000000 -0.000000 -0.000000 29 N 0.000008 -0.000031 0.000000 -0.000000 0.000000 -0.000000 30 O 0.000002 -0.000006 -0.000000 -0.000000 -0.000000 0.000000 31 O -0.000001 -0.000004 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000018 0.000061 0.000000 0.000000 0.000000 -0.000000 33 H -0.000948 0.000733 0.000059 0.000000 -0.000000 0.000000 34 H -0.001686 -0.016905 0.000459 -0.000001 0.000002 -0.000006 35 H -0.008996 0.001607 0.000061 0.000001 -0.000006 0.000037 13 14 15 16 17 18 1 C -0.000008 -0.000036 0.000001 0.000481 0.004681 -0.268484 2 C -0.001224 0.000340 0.000098 0.004227 -0.015137 0.361420 3 C -0.000609 -0.000623 0.000458 0.052277 -0.032713 -0.364642 4 C 0.030435 0.006793 -0.004665 0.031095 0.424507 0.114541 5 C 0.022906 0.038937 -0.014612 0.406581 -0.048752 0.154455 6 C -0.057443 -0.045308 0.026129 -0.144658 0.000013 0.029616 7 C -0.004152 -0.007253 0.009132 0.010994 -0.010400 -0.014619 8 C -0.001620 -0.002430 0.000440 -0.010857 0.026535 -0.020583 9 H -0.000001 -0.000001 -0.000001 0.000118 -0.000512 0.000476 10 H 0.000092 0.000099 -0.000065 -0.000378 0.000093 0.000029 11 O -0.030807 -0.032335 -0.053116 -0.008279 -0.000451 -0.000050 12 C 0.417504 0.415061 0.405867 -0.004292 0.000294 0.000005 13 H 0.569867 -0.050145 -0.027833 -0.001672 0.000058 -0.000002 14 H -0.050145 0.571618 -0.027583 -0.001219 0.000023 0.000005 15 H -0.027833 -0.027583 0.546556 0.000253 -0.000002 0.000000 16 H -0.001672 -0.001219 0.000253 0.582914 -0.006284 0.000203 17 H 0.000058 0.000023 -0.000002 -0.006284 0.557272 0.000618 18 O -0.000002 0.000005 0.000000 0.000203 0.000618 8.090879 19 H 0.000000 -0.000001 -0.000000 0.000027 -0.000971 0.227836 20 H -0.000000 0.000000 0.000000 0.000034 -0.000274 -0.044668 21 C -0.000046 0.000026 0.000000 -0.000389 -0.011328 0.171907 22 C 0.000005 -0.000002 -0.000000 -0.000024 -0.001107 -0.008306 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000149 0.023862 24 C -0.000000 0.000000 -0.000000 -0.000001 0.000080 -0.010844 25 C 0.000000 0.000000 -0.000000 0.000001 -0.000016 -0.017616 26 C 0.000002 -0.000002 0.000000 0.000046 0.003919 -0.016473 27 H 0.000000 0.000000 0.000000 -0.000000 0.000064 -0.003063 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 29 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000063 30 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000004 31 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000005 33 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000094 34 H -0.000000 0.000000 -0.000000 0.000002 0.000189 0.010791 35 H -0.000000 0.000000 -0.000000 0.000025 0.001393 0.001187 19 20 21 22 23 24 1 C 0.019286 -0.032021 -5.172285 -0.679185 -0.141117 -1.129633 2 C -0.092138 0.348608 0.725875 1.478260 0.129439 0.005303 3 C 0.107659 -0.166982 -0.409684 -1.057988 0.003131 -0.042411 4 C 0.029668 0.041317 0.117965 -0.325025 -0.045496 0.014679 5 C -0.018090 0.004474 0.316221 -0.107209 -0.011241 0.007592 6 C 0.012286 0.015431 -0.028206 -0.022739 -0.010203 0.001165 7 C -0.019015 0.022861 0.069531 0.054907 0.022096 0.000979 8 C 0.006902 0.076090 -0.431690 0.399064 -0.049565 0.016506 9 H 0.000215 0.007256 -0.004286 -0.002735 -0.000535 -0.000014 10 H 0.000003 -0.000045 -0.000067 -0.000034 -0.000005 0.000001 11 O -0.000015 -0.000021 -0.000247 0.000042 -0.000003 0.000000 12 C 0.000027 -0.000017 -0.000057 -0.000178 -0.000029 0.000002 13 H 0.000000 -0.000000 -0.000046 0.000005 0.000000 -0.000000 14 H -0.000001 0.000000 0.000026 -0.000002 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000027 0.000034 -0.000389 -0.000024 0.000000 -0.000001 17 H -0.000971 -0.000274 -0.011328 -0.001107 -0.000149 0.000080 18 O 0.227836 -0.044668 0.171907 -0.008306 0.023862 -0.010844 19 H 0.476534 -0.003760 -0.015551 0.001853 -0.002073 0.000441 20 H -0.003760 0.644950 -0.009586 -0.006461 -0.023589 0.001356 21 C -0.015551 -0.009586 12.046079 -0.120015 -0.004148 -1.553643 22 C 0.001853 -0.006461 -0.120015 11.322357 -0.881718 -0.641201 23 C -0.002073 -0.023589 -0.004148 -0.881718 9.619235 -0.033623 24 C 0.000441 0.001356 -1.553643 -0.641201 -0.033623 10.732281 25 C -0.001924 -0.003411 0.116861 -2.122411 -1.495567 -0.532755 26 C -0.002355 0.036251 -0.585081 -1.368808 -1.341107 -0.556634 27 H -0.000400 -0.000035 -0.060922 0.019450 -0.006586 0.043137 28 H 0.000006 0.000006 0.032607 -0.013579 0.011246 -0.099906 29 N -0.000003 -0.000006 -0.086241 0.064825 -0.155528 0.159382 30 O 0.000000 -0.000001 0.067617 0.087102 0.316293 -0.527739 31 O 0.000000 0.000001 0.073290 0.000580 0.028547 -0.522857 32 H 0.000000 0.000011 0.017922 -0.050834 0.451420 -0.075599 33 H 0.000009 0.000630 -0.087617 0.411598 -0.037833 0.031985 34 H -0.000683 -0.002279 -0.103937 -0.065445 0.025460 0.000291 35 H 0.000275 0.008742 -0.123533 0.020909 -0.005980 0.001064 25 26 27 28 29 30 1 C 0.016226 0.532492 -0.044797 0.007734 -0.004785 0.011456 2 C -0.323374 -1.166260 0.015365 -0.000428 -0.000390 0.000150 3 C 0.211283 0.728825 -0.012817 -0.000026 -0.000254 0.000060 4 C 0.110884 0.205257 -0.003745 0.000159 -0.000282 -0.000015 5 C 0.031813 0.108805 0.000754 0.000011 -0.000033 -0.000000 6 C 0.001885 0.034512 -0.000167 0.000001 -0.000006 -0.000000 7 C -0.002654 -0.037023 0.000200 -0.000003 0.000008 0.000002 8 C -0.095662 -0.131549 0.000863 -0.000067 -0.000031 -0.000006 9 H -0.000174 0.001208 0.000001 0.000000 0.000000 -0.000000 10 H -0.000000 0.000029 0.000000 0.000000 -0.000000 -0.000000 11 O -0.000006 -0.000079 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000017 0.000163 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000001 0.000046 -0.000000 0.000000 0.000000 -0.000000 17 H -0.000016 0.003919 0.000064 0.000000 0.000000 0.000000 18 O -0.017616 -0.016473 -0.003063 0.000011 0.000063 -0.000004 19 H -0.001924 -0.002355 -0.000400 0.000006 -0.000003 0.000000 20 H -0.003411 0.036251 -0.000035 0.000006 -0.000006 -0.000001 21 C 0.116861 -0.585081 -0.060922 0.032607 -0.086241 0.067617 22 C -2.122411 -1.368808 0.019450 -0.013579 0.064825 0.087102 23 C -1.495567 -1.341107 -0.006586 0.011246 -0.155528 0.316293 24 C -0.532755 -0.556634 0.043137 -0.099906 0.159382 -0.527739 25 C 9.789790 -0.029937 -0.052560 0.480498 -0.077427 -0.005872 26 C -0.029937 9.542026 0.446158 -0.066313 0.067155 0.007930 27 H -0.052560 0.446158 0.556753 -0.005094 -0.000692 0.000042 28 H 0.480498 -0.066313 -0.005094 0.521561 -0.010638 0.000609 29 N -0.077427 0.067155 -0.000692 -0.010638 6.330711 0.402542 30 O -0.005872 0.007930 0.000042 0.000609 0.402542 7.832039 31 O 0.311861 0.056107 0.000180 0.003911 0.397690 -0.051855 32 H 0.015778 -0.014355 0.000084 -0.000298 -0.010799 0.004795 33 H -0.001487 0.014216 -0.000410 0.000093 -0.000835 0.000233 34 H -0.002525 0.040623 0.000027 0.000020 -0.000021 0.000001 35 H 0.012150 -0.014561 0.003240 -0.000021 -0.000021 0.000002 31 32 33 34 35 1 C 0.012423 0.007726 0.002096 0.470452 0.493446 2 C 0.000163 0.000582 0.004881 -0.050044 -0.119304 3 C 0.000021 -0.000412 -0.002583 0.005328 0.020487 4 C 0.000014 -0.000024 0.000310 0.016846 0.043931 5 C -0.000001 -0.000002 -0.000068 0.009950 0.000852 6 C 0.000000 -0.000001 0.000096 -0.001854 0.008483 7 C -0.000001 0.000018 -0.000948 -0.001686 -0.008996 8 C -0.000004 0.000061 0.000733 -0.016905 0.001607 9 H 0.000000 0.000000 0.000059 0.000459 0.000061 10 H 0.000000 0.000000 0.000000 -0.000001 0.000001 11 O -0.000000 0.000000 -0.000000 0.000002 -0.000006 12 C -0.000000 -0.000000 0.000000 -0.000006 0.000037 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 0.000002 0.000025 17 H -0.000000 0.000000 0.000001 0.000189 0.001393 18 O 0.000002 -0.000005 -0.000094 0.010791 0.001187 19 H 0.000000 0.000000 0.000009 -0.000683 0.000275 20 H 0.000001 0.000011 0.000630 -0.002279 0.008742 21 C 0.073290 0.017922 -0.087617 -0.103937 -0.123533 22 C 0.000580 -0.050834 0.411598 -0.065445 0.020909 23 C 0.028547 0.451420 -0.037833 0.025460 -0.005980 24 C -0.522857 -0.075599 0.031985 0.000291 0.001064 25 C 0.311861 0.015778 -0.001487 -0.002525 0.012150 26 C 0.056107 -0.014355 0.014216 0.040623 -0.014561 27 H 0.000180 0.000084 -0.000410 0.000027 0.003240 28 H 0.003911 -0.000298 0.000093 0.000020 -0.000021 29 N 0.397690 -0.010799 -0.000835 -0.000021 -0.000021 30 O -0.051855 0.004795 0.000233 0.000001 0.000002 31 O 7.835865 0.000514 0.000055 0.000001 0.000001 32 H 0.000514 0.522302 -0.005276 -0.000049 0.000021 33 H 0.000055 -0.005276 0.576946 0.004161 0.000044 34 H 0.000001 -0.000049 0.004161 0.562506 -0.025304 35 H 0.000001 0.000021 0.000044 -0.025304 0.548657 Mulliken charges: 1 1 C -0.553097 2 C 0.056703 3 C 0.850818 4 C -0.548708 5 C -0.333745 6 C 0.259339 7 C -0.099610 8 C -0.260507 9 H 0.083831 10 H 0.093048 11 O -0.448034 12 C -0.166073 13 H 0.134694 14 H 0.134036 15 H 0.138941 16 H 0.088775 17 H 0.108356 18 O -0.418454 19 H 0.273950 20 H 0.085139 21 C 1.052657 22 C -0.385949 23 C -0.384633 24 C 0.710615 25 C -0.333670 26 C -0.495188 27 H 0.104972 28 H 0.137899 29 N -0.074386 30 O -0.145380 31 O -0.146508 32 H 0.136419 33 H 0.089006 34 H 0.123631 35 H 0.131111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.298356 2 C 0.141842 3 C 0.850818 4 C -0.440352 5 C -0.244970 6 C 0.259339 7 C -0.006562 8 C -0.176676 11 O -0.448034 12 C 0.241599 18 O -0.144504 21 C 1.052657 22 C -0.296942 23 C -0.248213 24 C 0.710615 25 C -0.195771 26 C -0.390216 29 N -0.074386 30 O -0.145380 31 O -0.146508 Electronic spatial extent (au): = 10299.5922 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7690 Y= -0.5074 Z= -0.5013 Tot= 7.8017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.1512 YY= -112.3251 ZZ= -115.5252 XY= 6.7889 XZ= 1.1000 YZ= 1.6893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4841 YY= 13.3420 ZZ= 10.1420 XY= 6.7889 XZ= 1.1000 YZ= 1.6893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -483.8517 YYY= 0.2450 ZZZ= 15.8503 XYY= -3.9930 XXY= -62.2114 XXZ= -45.0721 XZZ= 4.8796 YZZ= -5.8478 YYZ= 2.2739 XYZ= -7.0893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13843.1878 YYYY= -765.2115 ZZZZ= -326.2365 XXXY= 258.9750 XXXZ= 180.1186 YYYX= -14.2357 YYYZ= 0.7677 ZZZX= 22.4934 ZZZY= -24.5846 XXYY= -2225.0057 XXZZ= -2100.5825 YYZZ= -186.5704 XXYZ= 37.4834 YYXZ= -12.8657 ZZXY= 11.2845 N-N= 1.407772500337D+03 E-N=-5.000924661099D+03 KE= 9.327980378463D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H15N1O4\ESSELMAN\29- Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C15H15O4N Knoevenagel 1 a lcohol intermediate (H2O)\\0,1\C,-0.0001165115,0.0006078608,0.00016409 49\C,-0.0001585789,0.000440104,1.5412062945\C,1.403378177,0.0003315515 ,2.1113351592\C,2.1783543403,1.1569055985,2.1256777401\C,3.4789811592, 1.1538170301,2.6233293866\C,4.0273592839,-0.0306312467,3.1172792791\C, 3.2594259158,-1.1977949035,3.1125507311\C,1.9661106626,-1.1743835941,2 .6183928736\H,1.3803994398,-2.0879185318,2.6305826127\H,3.6929314489,- 2.1075773516,3.5085815405\O,5.2857695515,-0.1485037682,3.6265445115\C, 6.1140317147,1.0056442176,3.6592962298\H,6.2950903347,1.3947211465,2.6 528715735\H,5.6770448142,1.7921251504,4.2818816336\H,7.0565609892,0.68 2667956,4.095747407\H,4.0480451125,2.0728662299,2.6215141267\H,1.75886 78613,2.0838529394,1.7525995458\O,-0.7507408815,1.1505460054,1.9435171 962\H,-0.7612197086,1.1868395813,2.9068856068\H,-0.5125999943,-0.90859 82707,1.8817999494\C,-1.3668345667,-0.1945482727,-0.6078837201\C,-1.78 93388717,-1.4672235285,-1.0038132452\C,-3.0486360274,-1.6713565347,-1. 5488524691\C,-3.8925064956,-0.5799456013,-1.7004450727\C,-3.5048744787 ,0.6990827923,-1.3209091981\C,-2.2435751318,0.8821765323,-0.775840392\ H,-1.9350055775,1.8719266258,-0.4655375136\H,-4.1882070595,1.525199658 ,-1.4550198071\N,-5.2288587139,-0.7828692389,-2.2811557664\O,-5.545579 3568,-1.9234550374,-2.6024901003\O,-5.9512405723,0.1995312874,-2.41062 96203\H,-3.3804259752,-2.6514833776,-1.8596877247\H,-1.1199998685,-2.3 126406342,-0.8908896941\H,0.6689323215,-0.7944320346,-0.3348178123\H,0 .4318121704,0.9485272937,-0.3314799152\\Version=ES64L-G16RevC.01\State =1-A\HF=-936.4575432\RMSD=3.042e-09\RMSF=1.333e-06\Dipole=2.6911507,0. 5001307,1.3888619\Quadrupole=-11.5064857,10.8895753,0.6169103,2.643439 7,-11.1750499,0.4701443\PG=C01 [X(C15H15N1O4)]\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 2 hours 17 minutes 23.4 seconds. Elapsed time: 0 days 2 hours 17 minutes 43.9 seconds. File lengths (MBytes): RWF= 238 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 29 20:51:10 2025. 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-1704971/237240/Gau-2855720.chk" -------------------------------------------------- C15H15O4N Knoevenagel 1 alcohol intermediate (H2O) -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0001165115,0.0006078608,0.0001640949 C,0,-0.0001585789,0.000440104,1.5412062945 C,0,1.403378177,0.0003315515,2.1113351592 C,0,2.1783543403,1.1569055985,2.1256777401 C,0,3.4789811592,1.1538170301,2.6233293866 C,0,4.0273592839,-0.0306312467,3.1172792791 C,0,3.2594259158,-1.1977949035,3.1125507311 C,0,1.9661106626,-1.1743835941,2.6183928736 H,0,1.3803994398,-2.0879185318,2.6305826127 H,0,3.6929314489,-2.1075773516,3.5085815405 O,0,5.2857695515,-0.1485037682,3.6265445115 C,0,6.1140317147,1.0056442176,3.6592962298 H,0,6.2950903347,1.3947211465,2.6528715735 H,0,5.6770448142,1.7921251504,4.2818816336 H,0,7.0565609892,0.682667956,4.095747407 H,0,4.0480451125,2.0728662299,2.6215141267 H,0,1.7588678613,2.0838529394,1.7525995458 O,0,-0.7507408815,1.1505460054,1.9435171962 H,0,-0.7612197086,1.1868395813,2.9068856068 H,0,-0.5125999943,-0.9085982707,1.8817999494 C,0,-1.3668345667,-0.1945482727,-0.6078837201 C,0,-1.7893388717,-1.4672235285,-1.0038132452 C,0,-3.0486360274,-1.6713565347,-1.5488524691 C,0,-3.8925064956,-0.5799456013,-1.7004450727 C,0,-3.5048744787,0.6990827923,-1.3209091981 C,0,-2.2435751318,0.8821765323,-0.775840392 H,0,-1.9350055775,1.8719266258,-0.4655375136 H,0,-4.1882070595,1.525199658,-1.4550198071 N,0,-5.2288587139,-0.7828692389,-2.2811557664 O,0,-5.5455793568,-1.9234550374,-2.6024901003 O,0,-5.9512405723,0.1995312874,-2.4106296203 H,0,-3.3804259752,-2.6514833776,-1.8596877247 H,0,-1.1199998685,-2.3126406342,-0.8908896941 H,0,0.6689323215,-0.7944320346,-0.3348178123 H,0,0.4318121704,0.9485272937,-0.3314799152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.5086 calculate D2E/DX2 analytically ! ! R3 R(1,34) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5149 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4311 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3923 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3978 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3926 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.081 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3971 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.3627 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3847 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.421 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0877 calculate D2E/DX2 analytically ! ! R23 R(18,19) 0.9641 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.3982 calculate D2E/DX2 analytically ! ! R25 R(21,26) 1.3986 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.3873 calculate D2E/DX2 analytically ! ! R27 R(22,33) 1.0842 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.3879 calculate D2E/DX2 analytically ! ! R29 R(23,32) 1.0804 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(24,29) 1.4711 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.3862 calculate D2E/DX2 analytically ! ! R33 R(25,28) 1.0805 calculate D2E/DX2 analytically ! ! R34 R(26,27) 1.0822 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.2266 calculate D2E/DX2 analytically ! ! R36 R(29,31) 1.2263 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 113.7676 calculate D2E/DX2 analytically ! ! A2 A(2,1,34) 107.8645 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 107.6663 calculate D2E/DX2 analytically ! ! A4 A(21,1,34) 109.7138 calculate D2E/DX2 analytically ! ! A5 A(21,1,35) 110.3559 calculate D2E/DX2 analytically ! ! A6 A(34,1,35) 107.2315 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1059 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 106.323 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 108.0822 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 112.3452 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 108.4018 calculate D2E/DX2 analytically ! ! A12 A(18,2,20) 109.4792 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.2998 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.636 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.0547 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.4466 calculate D2E/DX2 analytically ! ! A17 A(3,4,17) 119.4419 calculate D2E/DX2 analytically ! ! A18 A(5,4,17) 119.1076 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.6934 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 119.2874 calculate D2E/DX2 analytically ! ! A21 A(6,5,16) 121.0191 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.4614 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 124.6508 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 115.8869 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0299 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 118.7254 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 121.2423 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 121.3117 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.62 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.0678 calculate D2E/DX2 analytically ! ! A31 A(6,11,12) 118.4667 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 111.352 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 111.3558 calculate D2E/DX2 analytically ! ! A34 A(11,12,15) 105.8519 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 109.5055 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 109.3471 calculate D2E/DX2 analytically ! ! A37 A(14,12,15) 109.3412 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 108.4734 calculate D2E/DX2 analytically ! ! A39 A(1,21,22) 120.3749 calculate D2E/DX2 analytically ! ! A40 A(1,21,26) 121.1128 calculate D2E/DX2 analytically ! ! A41 A(22,21,26) 118.5089 calculate D2E/DX2 analytically ! ! A42 A(21,22,23) 121.2977 calculate D2E/DX2 analytically ! ! A43 A(21,22,33) 119.5847 calculate D2E/DX2 analytically ! ! A44 A(23,22,33) 119.1161 calculate D2E/DX2 analytically ! ! A45 A(22,23,24) 118.6282 calculate D2E/DX2 analytically ! ! A46 A(22,23,32) 121.6863 calculate D2E/DX2 analytically ! ! A47 A(24,23,32) 119.6846 calculate D2E/DX2 analytically ! ! A48 A(23,24,25) 121.6323 calculate D2E/DX2 analytically ! ! A49 A(23,24,29) 119.1408 calculate D2E/DX2 analytically ! ! A50 A(25,24,29) 119.2267 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 118.8743 calculate D2E/DX2 analytically ! ! A52 A(24,25,28) 119.573 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 121.5527 calculate D2E/DX2 analytically ! ! A54 A(21,26,25) 121.0584 calculate D2E/DX2 analytically ! ! A55 A(21,26,27) 119.4004 calculate D2E/DX2 analytically ! ! A56 A(25,26,27) 119.5382 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 117.7901 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 117.794 calculate D2E/DX2 analytically ! ! A59 A(30,29,31) 124.4159 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 171.869 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,18) -65.0012 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,20) 52.4596 calculate D2E/DX2 analytically ! ! D4 D(34,1,2,3) 49.9182 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,18) 173.048 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,20) -69.4912 calculate D2E/DX2 analytically ! ! D7 D(35,1,2,3) -65.5047 calculate D2E/DX2 analytically ! ! D8 D(35,1,2,18) 57.6251 calculate D2E/DX2 analytically ! ! D9 D(35,1,2,20) 175.0859 calculate D2E/DX2 analytically ! ! D10 D(2,1,21,22) -95.762 calculate D2E/DX2 analytically ! ! D11 D(2,1,21,26) 83.5439 calculate D2E/DX2 analytically ! ! D12 D(34,1,21,22) 25.1595 calculate D2E/DX2 analytically ! ! D13 D(34,1,21,26) -155.5347 calculate D2E/DX2 analytically ! ! D14 D(35,1,21,22) 143.1018 calculate D2E/DX2 analytically ! ! D15 D(35,1,21,26) -37.5923 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 76.4627 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -102.3925 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,4) -43.203 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,8) 137.9417 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,4) -164.3155 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,8) 16.8293 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,19) -179.3021 calculate D2E/DX2 analytically ! ! D23 D(3,2,18,19) -56.3226 calculate D2E/DX2 analytically ! ! D24 D(20,2,18,19) 64.1697 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -178.6336 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 2.0844 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,5) 0.2503 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,17) -179.0317 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,7) 178.3903 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,9) -1.8433 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,7) -0.5013 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) 179.2651 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 0.1756 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,16) -179.7426 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,6) 179.46 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) -0.4582 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) -0.3595 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) -179.9917 calculate D2E/DX2 analytically ! ! D39 D(16,5,6,7) 179.5572 calculate D2E/DX2 analytically ! ! D40 D(16,5,6,11) -0.075 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 0.1147 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,10) -179.3387 calculate D2E/DX2 analytically ! ! D43 D(11,6,7,8) 179.7783 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,10) 0.325 calculate D2E/DX2 analytically ! ! D45 D(5,6,11,12) -0.2812 calculate D2E/DX2 analytically ! ! D46 D(7,6,11,12) -179.9253 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,3) 0.3238 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) -179.4439 calculate D2E/DX2 analytically ! ! D49 D(10,7,8,3) 179.7631 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,9) -0.0046 calculate D2E/DX2 analytically ! ! D51 D(6,11,12,13) -61.1342 calculate D2E/DX2 analytically ! ! D52 D(6,11,12,14) 61.3992 calculate D2E/DX2 analytically ! ! D53 D(6,11,12,15) -179.87 calculate D2E/DX2 analytically ! ! D54 D(1,21,22,23) 179.1467 calculate D2E/DX2 analytically ! ! D55 D(1,21,22,33) -1.2977 calculate D2E/DX2 analytically ! ! D56 D(26,21,22,23) -0.177 calculate D2E/DX2 analytically ! ! D57 D(26,21,22,33) 179.3786 calculate D2E/DX2 analytically ! ! D58 D(1,21,26,25) -179.2703 calculate D2E/DX2 analytically ! ! D59 D(1,21,26,27) 0.0957 calculate D2E/DX2 analytically ! ! D60 D(22,21,26,25) 0.0483 calculate D2E/DX2 analytically ! ! D61 D(22,21,26,27) 179.4143 calculate D2E/DX2 analytically ! ! D62 D(21,22,23,24) 0.1579 calculate D2E/DX2 analytically ! ! D63 D(21,22,23,32) 179.8102 calculate D2E/DX2 analytically ! ! D64 D(33,22,23,24) -179.3998 calculate D2E/DX2 analytically ! ! D65 D(33,22,23,32) 0.2525 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,25) -0.0092 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,29) 179.808 calculate D2E/DX2 analytically ! ! D68 D(32,23,24,25) -179.6687 calculate D2E/DX2 analytically ! ! D69 D(32,23,24,29) 0.1486 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,26) -0.1152 calculate D2E/DX2 analytically ! ! D71 D(23,24,25,28) 179.9264 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,26) -179.9323 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) 0.1093 calculate D2E/DX2 analytically ! ! D74 D(23,24,29,30) 0.4341 calculate D2E/DX2 analytically ! ! D75 D(23,24,29,31) -179.6046 calculate D2E/DX2 analytically ! ! D76 D(25,24,29,30) -179.7442 calculate D2E/DX2 analytically ! ! D77 D(25,24,29,31) 0.2171 calculate D2E/DX2 analytically ! ! D78 D(24,25,26,21) 0.0944 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,27) -179.2708 calculate D2E/DX2 analytically ! ! D80 D(28,25,26,21) -179.9481 calculate D2E/DX2 analytically ! ! D81 D(28,25,26,27) 0.6868 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000117 0.000608 0.000164 2 6 0 -0.000159 0.000440 1.541206 3 6 0 1.403378 0.000332 2.111335 4 6 0 2.178354 1.156906 2.125678 5 6 0 3.478981 1.153817 2.623329 6 6 0 4.027359 -0.030631 3.117279 7 6 0 3.259426 -1.197795 3.112551 8 6 0 1.966111 -1.174384 2.618393 9 1 0 1.380399 -2.087919 2.630583 10 1 0 3.692931 -2.107577 3.508582 11 8 0 5.285770 -0.148504 3.626545 12 6 0 6.114032 1.005644 3.659296 13 1 0 6.295090 1.394721 2.652872 14 1 0 5.677045 1.792125 4.281882 15 1 0 7.056561 0.682668 4.095747 16 1 0 4.048045 2.072866 2.621514 17 1 0 1.758868 2.083853 1.752600 18 8 0 -0.750741 1.150546 1.943517 19 1 0 -0.761220 1.186840 2.906886 20 1 0 -0.512600 -0.908598 1.881800 21 6 0 -1.366835 -0.194548 -0.607884 22 6 0 -1.789339 -1.467224 -1.003813 23 6 0 -3.048636 -1.671357 -1.548852 24 6 0 -3.892506 -0.579946 -1.700445 25 6 0 -3.504874 0.699083 -1.320909 26 6 0 -2.243575 0.882177 -0.775840 27 1 0 -1.935006 1.871927 -0.465538 28 1 0 -4.188207 1.525200 -1.455020 29 7 0 -5.228859 -0.782869 -2.281156 30 8 0 -5.545579 -1.923455 -2.602490 31 8 0 -5.951241 0.199531 -2.410630 32 1 0 -3.380426 -2.651483 -1.859688 33 1 0 -1.120000 -2.312641 -0.890890 34 1 0 0.668932 -0.794432 -0.334818 35 1 0 0.431812 0.948527 -0.331480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541042 0.000000 3 C 2.535121 1.514913 0.000000 4 C 3.255851 2.534746 1.392285 0.000000 5 C 4.507217 3.821738 2.429155 1.392586 0.000000 6 C 5.092931 4.325029 2.810366 2.410879 1.395573 7 C 4.663447 3.811795 2.425459 2.772589 2.411974 8 C 3.478761 2.531157 1.397759 2.392222 2.776566 9 H 3.631373 2.730187 2.151961 3.379430 3.861729 10 H 5.512898 4.685426 3.411397 3.855284 3.386169 11 O 6.411978 5.684352 4.170249 3.689543 2.442737 12 C 7.195982 6.548287 5.059357 4.226632 2.835256 13 H 6.972090 6.542933 5.115313 4.157163 2.826549 14 H 7.332994 6.553783 5.117228 4.158552 2.826609 15 H 8.187534 7.535808 6.030087 5.282327 3.897316 16 H 5.249128 4.674395 3.398521 2.140229 1.080966 17 H 3.241137 2.734862 2.143858 1.083692 2.140544 18 O 2.379583 1.431074 2.447731 2.934761 4.284006 19 H 3.230395 1.962610 2.593489 3.041756 4.249800 20 H 2.151708 1.097703 2.133029 3.401032 4.553696 21 C 1.508551 2.554293 3.886671 4.676232 5.978357 22 C 2.522661 3.439815 4.695882 5.694063 6.912396 23 C 3.806362 4.651514 6.000995 6.987322 8.246120 24 C 4.287168 5.098581 6.550785 7.383171 8.720080 25 C 3.810043 4.578519 6.029884 6.662406 8.033557 26 C 2.532282 3.343513 4.734311 5.296012 6.661516 27 H 2.731759 3.357546 4.613886 4.913795 6.274395 28 H 4.688501 5.370476 6.805140 7.313695 8.692332 29 N 5.758299 6.524058 7.993369 8.834575 10.179941 30 O 6.420902 7.184935 8.614471 9.565738 10.872970 31 O 6.423969 7.146469 8.635871 9.358684 10.732217 32 H 4.681787 5.479506 6.759137 7.828602 9.034889 33 H 2.720153 3.538287 4.553090 5.658319 6.746606 34 H 1.091754 2.144521 2.674832 3.484266 4.521359 35 H 1.093207 2.142994 2.794702 3.021830 4.249504 6 7 8 9 10 6 C 0.000000 7 C 1.397145 0.000000 8 C 2.409523 1.384704 0.000000 9 H 3.387580 2.134327 1.085243 0.000000 10 H 2.139781 1.082807 2.155272 2.473676 0.000000 11 O 1.362660 2.339075 3.617863 4.472716 2.527651 12 C 2.392039 3.647307 4.800130 5.747665 3.946719 13 H 2.718439 4.018420 5.034039 6.023576 4.446298 14 H 2.720331 4.018935 5.033726 6.020190 4.443240 15 H 3.262247 4.349833 5.616396 6.483955 4.409562 16 H 2.161229 3.400038 3.857343 4.942524 4.288252 17 H 3.388133 3.856210 3.377670 4.279926 4.938842 18 O 5.059954 4.791950 3.638961 3.937191 5.728090 19 H 4.945401 4.679142 3.618969 3.922616 5.572673 20 H 4.786279 3.978261 2.599465 2.352641 4.665883 21 C 6.557517 6.020832 4.741040 4.649711 6.797514 22 C 7.271945 6.519745 5.225852 4.862236 7.129309 23 C 8.633335 7.857772 6.539159 6.103897 8.438996 24 C 9.286360 8.642731 7.302678 6.988227 9.327727 25 C 8.772944 8.307194 6.997118 6.873686 9.110968 26 C 7.437353 7.051871 5.785474 5.792959 7.908035 27 H 7.211525 7.014843 5.831753 6.021482 7.956365 28 H 9.530061 9.151210 7.858503 7.794623 9.997337 29 N 10.741812 10.065546 8.713578 8.337303 10.717941 30 O 11.311043 10.522186 9.178465 8.682239 11.078320 31 O 11.409786 10.830255 9.479618 9.186903 11.548587 32 H 9.301309 8.421639 7.128849 6.568530 8.896434 33 H 6.911461 6.037366 4.809862 4.324727 6.523933 34 H 4.876412 4.331017 3.247844 3.312536 5.063659 35 H 5.077465 4.946054 3.944943 4.346681 5.892431 11 12 13 14 15 11 O 0.000000 12 C 1.420967 0.000000 13 H 2.085260 1.094099 0.000000 14 H 2.085331 1.094131 1.787060 0.000000 15 H 2.011641 1.087734 1.780098 1.780058 0.000000 16 H 2.734325 2.546420 2.347355 2.342920 3.627283 17 H 4.575382 4.874985 4.675757 4.672738 5.959800 18 O 6.399966 7.077429 7.085658 6.869935 8.112026 19 H 6.234351 6.918673 7.063940 6.611220 7.923716 20 H 6.102702 7.122925 7.228034 7.167008 8.045240 21 C 7.886041 8.695553 8.477228 8.801870 9.687479 22 C 8.557826 9.503838 9.323093 9.711272 10.434438 23 C 9.928048 10.874080 10.693949 11.051275 11.811771 24 C 10.620909 11.461751 11.253346 11.532184 12.452796 25 C 10.122802 10.836041 10.597837 10.811737 11.869472 26 C 8.782615 9.462308 9.215616 9.441651 10.500700 27 H 8.542065 9.085797 8.814005 8.971492 10.152237 28 H 10.880249 11.513570 11.260165 11.415186 12.568440 29 N 12.077282 12.928608 12.723519 12.986254 13.919204 30 O 12.620200 13.554930 13.372755 13.680183 14.507660 31 O 12.760838 13.530137 13.305643 13.510851 14.552294 32 H 10.557774 11.574908 11.417118 11.811110 12.470544 33 H 8.131702 9.167683 9.015894 9.476628 10.034668 34 H 6.117581 6.988729 6.735899 7.285972 7.912871 35 H 6.358485 6.943859 6.594200 7.036137 7.972347 16 17 18 19 20 16 H 0.000000 17 H 2.448564 0.000000 18 O 4.933427 2.684334 0.000000 19 H 4.898521 2.913392 0.964109 0.000000 20 H 5.498708 3.759125 2.073788 2.345948 0.000000 21 C 6.700082 4.531336 2.949321 3.824736 2.727290 22 C 7.729831 5.726930 4.076538 4.836801 3.204511 23 C 9.042900 6.936373 5.043818 5.766729 4.333896 24 C 9.421736 7.138443 5.113096 5.844141 4.936017 25 C 8.629981 6.250682 4.294828 5.063576 4.668586 26 C 7.248741 4.884320 3.113757 3.981541 3.642280 27 H 6.735515 4.313901 2.779643 3.635981 3.906987 28 H 9.206189 6.780016 4.848360 5.557423 5.528818 29 N 10.874389 8.562570 6.452867 7.124277 6.291987 30 O 11.631786 9.401078 7.287396 7.932039 6.816867 31 O 11.349783 8.962640 6.848958 7.495803 7.016531 32 H 9.878402 7.866662 5.986237 6.656815 5.026013 33 H 7.634025 5.882607 4.490421 5.176696 3.166714 34 H 5.327260 3.718843 3.315000 4.059484 2.514448 35 H 4.802234 2.719086 2.571936 3.459354 3.039644 21 22 23 24 25 21 C 0.000000 22 C 1.398203 0.000000 23 C 2.427929 1.387288 0.000000 24 C 2.778712 2.386603 1.387903 0.000000 25 C 2.424499 2.781456 2.424684 1.389323 0.000000 26 C 1.398649 2.403744 2.786791 2.389910 1.386182 27 H 2.147883 3.385393 3.868927 3.371718 2.138156 28 H 3.411058 3.861703 3.394908 2.139932 1.080462 29 N 4.249846 3.732324 2.465573 1.471136 2.467869 30 O 4.942619 4.107707 2.721843 2.313299 3.561549 31 O 4.941859 4.698790 3.559213 2.313079 2.724289 32 H 3.414395 2.160220 1.080441 2.139826 3.395889 33 H 2.151124 1.084203 2.136305 3.368146 3.865620 34 H 2.139807 2.635014 4.007891 4.766305 4.541324 35 H 2.148988 3.349835 4.523197 4.786442 4.066779 26 27 28 29 30 26 C 0.000000 27 H 1.082178 0.000000 28 H 2.157859 2.485199 0.000000 29 N 3.735006 4.603681 2.663201 0.000000 30 O 4.702281 5.657538 3.879738 1.226582 0.000000 31 O 4.109176 4.765546 2.403929 1.226258 2.169895 32 H 3.867028 4.949155 4.273283 2.661965 2.402014 33 H 3.388586 4.284362 4.945822 4.599539 4.760966 34 H 3.389427 3.729216 5.497940 6.210661 6.710975 35 H 2.712850 2.544104 4.789517 6.232348 7.009635 31 32 33 34 35 31 O 0.000000 32 H 3.878261 0.000000 33 H 5.653451 2.482521 0.000000 34 H 7.008826 4.708627 2.411317 0.000000 35 H 6.754792 5.461562 3.654624 1.759018 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115882 -0.045412 -0.687018 2 6 0 -0.663729 -0.138917 0.638982 3 6 0 -2.156044 0.024199 0.435634 4 6 0 -2.933426 -1.010420 -0.077882 5 6 0 -4.300531 -0.854448 -0.292345 6 6 0 -4.912873 0.363190 0.007686 7 6 0 -4.145431 1.408681 0.527298 8 6 0 -2.788217 1.233443 0.738645 9 1 0 -2.208747 2.052941 1.151428 10 1 0 -4.634730 2.344677 0.765980 11 8 0 -6.239183 0.625937 -0.161750 12 6 0 -7.071363 -0.399899 -0.685471 13 1 0 -6.752938 -0.697702 -1.688951 14 1 0 -7.083193 -1.276455 -0.030771 15 1 0 -8.071198 0.025465 -0.736078 16 1 0 -4.871473 -1.682369 -0.688652 17 1 0 -2.469329 -1.962799 -0.305864 18 8 0 -0.328264 -1.405570 1.214329 19 1 0 -0.809982 -1.501464 2.043942 20 1 0 -0.313665 0.666495 1.297554 21 6 0 1.613594 -0.008084 -0.510407 22 6 0 2.292281 1.214094 -0.485159 23 6 0 3.666793 1.271592 -0.306336 24 6 0 4.367861 0.083467 -0.154219 25 6 0 3.726801 -1.148903 -0.177115 26 6 0 2.352474 -1.185330 -0.354307 27 1 0 1.840616 -2.138772 -0.361992 28 1 0 4.305498 -2.053327 -0.056594 29 7 0 5.826404 0.131086 0.031859 30 8 0 6.364579 1.233101 0.052692 31 8 0 6.422009 -0.933553 0.156392 32 1 0 4.197960 2.212286 -0.288816 33 1 0 1.738064 2.136907 -0.614610 34 1 0 -0.216067 0.854802 -1.207932 35 1 0 -0.173193 -0.901128 -1.302881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171896 0.1002839 0.0969031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7725003372 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.87D-07 NBFU= 628 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237240/Gau-2855720.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) = -936.457543151 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 628 NBasis= 630 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 628 NOA= 72 NOB= 72 NVA= 556 NVB= 556 **** Warning!!: The largest alpha MO coefficient is 0.14273128D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.00D-14 1.00D-09 XBig12= 3.40D+02 8.91D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.00D-14 1.00D-09 XBig12= 1.43D+02 5.19D+00. 105 vectors produced by pass 2 Test12= 4.00D-14 1.00D-09 XBig12= 2.11D+00 2.64D-01. 105 vectors produced by pass 3 Test12= 4.00D-14 1.00D-09 XBig12= 7.31D-03 7.35D-03. 105 vectors produced by pass 4 Test12= 4.00D-14 1.00D-09 XBig12= 2.15D-05 3.22D-04. 103 vectors produced by pass 5 Test12= 4.00D-14 1.00D-09 XBig12= 3.17D-08 1.30D-05. 45 vectors produced by pass 6 Test12= 4.00D-14 1.00D-09 XBig12= 4.24D-11 7.14D-07. 3 vectors produced by pass 7 Test12= 4.00D-14 1.00D-09 XBig12= 5.65D-14 3.29D-08. 1 vectors produced by pass 8 Test12= 4.00D-14 1.00D-09 XBig12= 7.29D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 677 with 108 vectors. Isotropic polarizability for W= 0.000000 212.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16894 -19.15739 -19.15728 -19.14021 -14.55217 Alpha occ. eigenvalues -- -10.24762 -10.24616 -10.23664 -10.23635 -10.20799 Alpha occ. eigenvalues -- -10.20198 -10.20051 -10.19649 -10.19303 -10.19199 Alpha occ. eigenvalues -- -10.18973 -10.18860 -10.18730 -10.18668 -10.18302 Alpha occ. eigenvalues -- -1.23253 -1.08326 -1.05904 -1.04271 -0.89725 Alpha occ. eigenvalues -- -0.87453 -0.82994 -0.79307 -0.77610 -0.76914 Alpha occ. eigenvalues -- -0.75863 -0.72096 -0.68947 -0.64308 -0.63839 Alpha occ. eigenvalues -- -0.62720 -0.59896 -0.59159 -0.56570 -0.55539 Alpha occ. eigenvalues -- -0.53993 -0.53825 -0.52048 -0.51632 -0.49384 Alpha occ. eigenvalues -- -0.48688 -0.48533 -0.47587 -0.46592 -0.46366 Alpha occ. eigenvalues -- -0.44946 -0.44195 -0.43980 -0.43075 -0.41127 Alpha occ. eigenvalues -- -0.40379 -0.39667 -0.38987 -0.38143 -0.37462 Alpha occ. eigenvalues -- -0.36719 -0.35372 -0.34305 -0.33739 -0.31903 Alpha occ. eigenvalues -- -0.31622 -0.30126 -0.29878 -0.28061 -0.27774 Alpha occ. eigenvalues -- -0.27297 -0.23715 Alpha virt. eigenvalues -- -0.09707 -0.03598 -0.03101 -0.02199 -0.01092 Alpha virt. eigenvalues -- -0.00775 -0.00282 0.00649 0.00894 0.01634 Alpha virt. eigenvalues -- 0.01895 0.02436 0.03220 0.03429 0.03940 Alpha virt. eigenvalues -- 0.04232 0.04579 0.05796 0.05857 0.06191 Alpha virt. eigenvalues -- 0.07022 0.07892 0.08054 0.08292 0.08584 Alpha virt. eigenvalues -- 0.09160 0.09423 0.10342 0.10446 0.10946 Alpha virt. eigenvalues -- 0.11249 0.11811 0.12311 0.12443 0.12661 Alpha virt. eigenvalues -- 0.13037 0.13223 0.13505 0.13955 0.14168 Alpha virt. eigenvalues -- 0.14600 0.14854 0.15208 0.15383 0.15789 Alpha virt. eigenvalues -- 0.16094 0.16515 0.16816 0.17065 0.17215 Alpha virt. eigenvalues -- 0.18035 0.18236 0.18366 0.18553 0.18933 Alpha virt. eigenvalues -- 0.19198 0.19440 0.19603 0.19926 0.19998 Alpha virt. eigenvalues -- 0.20215 0.20479 0.20830 0.21105 0.21895 Alpha virt. eigenvalues -- 0.22102 0.22171 0.22569 0.22664 0.22888 Alpha virt. eigenvalues -- 0.23314 0.23713 0.23738 0.24530 0.24978 Alpha virt. eigenvalues -- 0.25167 0.25445 0.25839 0.26415 0.26837 Alpha virt. eigenvalues -- 0.27200 0.27303 0.27641 0.27771 0.28066 Alpha virt. eigenvalues -- 0.28429 0.28668 0.29282 0.29620 0.30000 Alpha virt. eigenvalues -- 0.30094 0.30446 0.30992 0.31908 0.32165 Alpha virt. eigenvalues -- 0.32579 0.33058 0.33216 0.33664 0.34018 Alpha virt. eigenvalues -- 0.34650 0.34962 0.35538 0.35715 0.36176 Alpha virt. eigenvalues -- 0.37227 0.37548 0.38176 0.38849 0.39074 Alpha virt. eigenvalues -- 0.39956 0.40850 0.41392 0.42138 0.43277 Alpha virt. eigenvalues -- 0.44886 0.45200 0.45687 0.46822 0.47967 Alpha virt. eigenvalues -- 0.48562 0.49377 0.49625 0.50239 0.50753 Alpha virt. eigenvalues -- 0.50986 0.51492 0.51897 0.52189 0.52754 Alpha virt. eigenvalues -- 0.53067 0.53875 0.54056 0.55044 0.55671 Alpha virt. eigenvalues -- 0.56410 0.56486 0.57409 0.58242 0.58529 Alpha virt. eigenvalues -- 0.59104 0.59790 0.60021 0.61040 0.61223 Alpha virt. eigenvalues -- 0.61691 0.62090 0.62233 0.62524 0.63273 Alpha virt. eigenvalues -- 0.64218 0.64468 0.65045 0.65491 0.66319 Alpha virt. eigenvalues -- 0.66568 0.66936 0.67225 0.67603 0.67919 Alpha virt. eigenvalues -- 0.68353 0.68910 0.69289 0.69910 0.69987 Alpha virt. eigenvalues -- 0.70926 0.71273 0.71634 0.72083 0.72702 Alpha virt. eigenvalues -- 0.73046 0.73740 0.74479 0.75028 0.75257 Alpha virt. eigenvalues -- 0.75976 0.76894 0.77676 0.78206 0.78291 Alpha virt. eigenvalues -- 0.79352 0.80014 0.80791 0.80919 0.81536 Alpha virt. eigenvalues -- 0.81813 0.82245 0.82919 0.83039 0.83783 Alpha virt. eigenvalues -- 0.84107 0.84712 0.85377 0.85693 0.86120 Alpha virt. eigenvalues -- 0.86957 0.88062 0.89178 0.89385 0.90828 Alpha virt. eigenvalues -- 0.91346 0.92938 0.93617 0.95391 0.95554 Alpha virt. eigenvalues -- 0.97073 0.98690 0.99467 1.00430 1.01562 Alpha virt. eigenvalues -- 1.01874 1.02778 1.03148 1.04151 1.04907 Alpha virt. eigenvalues -- 1.05473 1.06738 1.07777 1.08520 1.08845 Alpha virt. eigenvalues -- 1.10283 1.11056 1.12057 1.13309 1.13646 Alpha virt. eigenvalues -- 1.13665 1.14922 1.15232 1.16248 1.16929 Alpha virt. eigenvalues -- 1.17692 1.18070 1.18596 1.19489 1.19868 Alpha virt. eigenvalues -- 1.20295 1.20816 1.21704 1.22988 1.23758 Alpha virt. eigenvalues -- 1.24432 1.25373 1.25916 1.26997 1.28490 Alpha virt. eigenvalues -- 1.28952 1.29178 1.30189 1.31658 1.32553 Alpha virt. eigenvalues -- 1.32837 1.33636 1.34307 1.34613 1.34970 Alpha virt. eigenvalues -- 1.35461 1.36239 1.37613 1.37748 1.38239 Alpha virt. eigenvalues -- 1.38769 1.39681 1.41078 1.42732 1.43132 Alpha virt. eigenvalues -- 1.45667 1.46492 1.47358 1.48065 1.50860 Alpha virt. eigenvalues -- 1.51388 1.52161 1.52375 1.53112 1.54091 Alpha virt. eigenvalues -- 1.55021 1.56143 1.56963 1.58153 1.60270 Alpha virt. eigenvalues -- 1.61890 1.63776 1.64274 1.64686 1.65253 Alpha virt. eigenvalues -- 1.66029 1.66736 1.68106 1.68745 1.69589 Alpha virt. eigenvalues -- 1.72007 1.72591 1.73740 1.74620 1.76189 Alpha virt. eigenvalues -- 1.76967 1.77120 1.78005 1.78550 1.81080 Alpha virt. eigenvalues -- 1.82254 1.83279 1.84342 1.85102 1.86484 Alpha virt. eigenvalues -- 1.87733 1.88727 1.89606 1.90363 1.91734 Alpha virt. eigenvalues -- 1.93313 1.94625 1.97282 1.99007 1.99920 Alpha virt. eigenvalues -- 2.00243 2.03716 2.05378 2.07533 2.08603 Alpha virt. eigenvalues -- 2.13521 2.14028 2.16011 2.16151 2.17942 Alpha virt. eigenvalues -- 2.19682 2.20516 2.21577 2.23261 2.26230 Alpha virt. eigenvalues -- 2.27621 2.28430 2.30199 2.31726 2.32541 Alpha virt. eigenvalues -- 2.34942 2.36580 2.37325 2.37721 2.38150 Alpha virt. eigenvalues -- 2.40265 2.41210 2.44629 2.45464 2.48896 Alpha virt. eigenvalues -- 2.50565 2.53747 2.54965 2.59173 2.61086 Alpha virt. eigenvalues -- 2.62015 2.62565 2.62719 2.63858 2.65441 Alpha virt. eigenvalues -- 2.66767 2.66898 2.70535 2.71276 2.72671 Alpha virt. eigenvalues -- 2.73949 2.75278 2.77637 2.77835 2.78371 Alpha virt. eigenvalues -- 2.79222 2.80410 2.81984 2.82505 2.83253 Alpha virt. eigenvalues -- 2.84267 2.85559 2.87021 2.87819 2.88272 Alpha virt. eigenvalues -- 2.89191 2.90455 2.92063 2.93062 2.96155 Alpha virt. eigenvalues -- 2.96989 2.99555 3.01635 3.03823 3.05277 Alpha virt. eigenvalues -- 3.05719 3.08181 3.08303 3.09988 3.10878 Alpha virt. eigenvalues -- 3.11094 3.12359 3.12611 3.13761 3.14031 Alpha virt. eigenvalues -- 3.16335 3.17988 3.19056 3.21287 3.22111 Alpha virt. eigenvalues -- 3.23869 3.26175 3.27081 3.28525 3.29624 Alpha virt. eigenvalues -- 3.30523 3.30737 3.32117 3.33621 3.34342 Alpha virt. eigenvalues -- 3.34741 3.36996 3.37494 3.38005 3.39217 Alpha virt. eigenvalues -- 3.39577 3.40706 3.42048 3.42363 3.43627 Alpha virt. eigenvalues -- 3.44363 3.45610 3.47382 3.48244 3.48760 Alpha virt. eigenvalues -- 3.49939 3.53187 3.53856 3.54175 3.55184 Alpha virt. eigenvalues -- 3.55782 3.56692 3.57565 3.58032 3.58191 Alpha virt. eigenvalues -- 3.58749 3.59606 3.60207 3.61314 3.62410 Alpha virt. eigenvalues -- 3.62988 3.64781 3.65939 3.66465 3.68036 Alpha virt. eigenvalues -- 3.69424 3.71005 3.71413 3.72640 3.75004 Alpha virt. eigenvalues -- 3.76372 3.77471 3.78389 3.79571 3.80045 Alpha virt. eigenvalues -- 3.81251 3.81550 3.82213 3.83791 3.86203 Alpha virt. eigenvalues -- 3.86596 3.89130 3.92026 3.92153 3.93765 Alpha virt. eigenvalues -- 3.94869 3.94982 3.95981 3.97978 3.99146 Alpha virt. eigenvalues -- 3.99708 4.03242 4.03736 4.04532 4.08972 Alpha virt. eigenvalues -- 4.10704 4.15114 4.15807 4.15879 4.18166 Alpha virt. eigenvalues -- 4.23089 4.24193 4.29169 4.31969 4.33628 Alpha virt. eigenvalues -- 4.42812 4.43558 4.47284 4.54316 4.55660 Alpha virt. eigenvalues -- 4.65522 4.67327 4.68181 4.80911 4.81987 Alpha virt. eigenvalues -- 4.82154 4.83692 4.84145 4.87852 5.01973 Alpha virt. eigenvalues -- 5.02928 5.03064 5.04682 5.07222 5.11788 Alpha virt. eigenvalues -- 5.15570 5.26642 5.29921 5.48553 5.49518 Alpha virt. eigenvalues -- 5.50025 5.52361 5.81452 5.89330 6.00024 Alpha virt. eigenvalues -- 6.34183 6.72714 6.74642 6.81904 6.84674 Alpha virt. eigenvalues -- 6.91375 6.92618 6.96309 6.97355 7.02294 Alpha virt. eigenvalues -- 7.02720 7.05026 7.07175 7.07853 7.17473 Alpha virt. eigenvalues -- 7.21245 7.26634 7.30070 7.35929 7.44013 Alpha virt. eigenvalues -- 7.50818 23.65989 23.70119 23.90413 23.96899 Alpha virt. eigenvalues -- 23.98338 24.02462 24.03234 24.05278 24.06452 Alpha virt. eigenvalues -- 24.11491 24.12242 24.15076 24.15573 24.16032 Alpha virt. eigenvalues -- 24.21039 35.56597 49.95301 50.00047 50.03879 Alpha virt. eigenvalues -- 50.06507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.878746 -1.258840 1.202418 -0.006275 -0.403407 -0.015175 2 C -1.258840 12.844811 -4.690715 -2.976251 -0.023141 -1.001484 3 C 1.202418 -4.690715 12.178829 2.077036 -1.006342 -1.349150 4 C -0.006275 -2.976251 2.077036 8.819483 -0.198324 -0.282297 5 C -0.403407 -0.023141 -1.006342 -0.198324 8.620934 0.283725 6 C -0.015175 -1.001484 -1.349150 -0.282297 0.283725 7.786416 7 C -0.131961 0.947769 -0.496494 -1.504694 -0.371452 -0.310195 8 C 0.172708 0.829913 -1.690894 -0.234205 -1.341744 0.451327 9 H 0.009479 -0.031716 -0.067385 0.019125 -0.005275 0.021062 10 H -0.000057 0.007913 0.010945 -0.005241 0.025205 -0.058306 11 O -0.000365 -0.001226 -0.041481 0.063137 0.068380 0.456580 12 C -0.000320 -0.010148 -0.015369 -0.031933 -0.218156 -0.060871 13 H -0.000008 -0.001224 -0.000609 0.030435 0.022906 -0.057443 14 H -0.000036 0.000340 -0.000623 0.006793 0.038937 -0.045308 15 H 0.000001 0.000098 0.000458 -0.004665 -0.014612 0.026129 16 H 0.000481 0.004227 0.052277 0.031095 0.406581 -0.144658 17 H 0.004681 -0.015137 -0.032713 0.424507 -0.048752 0.000013 18 O -0.268484 0.361420 -0.364642 0.114541 0.154455 0.029616 19 H 0.019286 -0.092138 0.107659 0.029668 -0.018090 0.012286 20 H -0.032021 0.348608 -0.166982 0.041317 0.004474 0.015431 21 C -5.172284 0.725874 -0.409684 0.117965 0.316221 -0.028206 22 C -0.679185 1.478260 -1.057988 -0.325025 -0.107209 -0.022739 23 C -0.141117 0.129439 0.003131 -0.045496 -0.011241 -0.010203 24 C -1.129633 0.005303 -0.042411 0.014679 0.007592 0.001165 25 C 0.016226 -0.323374 0.211283 0.110884 0.031813 0.001885 26 C 0.532492 -1.166260 0.728825 0.205257 0.108805 0.034512 27 H -0.044797 0.015365 -0.012817 -0.003745 0.000754 -0.000167 28 H 0.007734 -0.000428 -0.000026 0.000159 0.000011 0.000001 29 N -0.004785 -0.000390 -0.000254 -0.000282 -0.000033 -0.000006 30 O 0.011456 0.000150 0.000060 -0.000015 -0.000000 -0.000000 31 O 0.012423 0.000163 0.000021 0.000014 -0.000001 0.000000 32 H 0.007726 0.000582 -0.000412 -0.000024 -0.000002 -0.000001 33 H 0.002096 0.004881 -0.002583 0.000310 -0.000068 0.000096 34 H 0.470452 -0.050044 0.005328 0.016846 0.009950 -0.001854 35 H 0.493446 -0.119304 0.020487 0.043931 0.000852 0.008483 7 8 9 10 11 12 1 C -0.131961 0.172708 0.009479 -0.000057 -0.000365 -0.000320 2 C 0.947769 0.829913 -0.031716 0.007913 -0.001226 -0.010148 3 C -0.496494 -1.690894 -0.067385 0.010945 -0.041481 -0.015369 4 C -1.504694 -0.234205 0.019125 -0.005241 0.063137 -0.031933 5 C -0.371452 -1.341744 -0.005275 0.025205 0.068380 -0.218156 6 C -0.310195 0.451327 0.021062 -0.058306 0.456580 -0.060871 7 C 8.654802 -0.681810 -0.043612 0.426144 -0.602689 0.129822 8 C -0.681810 8.543508 0.432670 -0.061966 0.011461 0.061705 9 H -0.043612 0.432670 0.587455 -0.006491 -0.000732 -0.000006 10 H 0.426144 -0.061966 -0.006491 0.565601 0.005362 -0.001910 11 O -0.602689 0.011461 -0.000732 0.005362 8.413557 0.201422 12 C 0.129822 0.061705 -0.000006 -0.001910 0.201422 4.877443 13 H -0.004152 -0.001620 -0.000001 0.000092 -0.030807 0.417504 14 H -0.007253 -0.002430 -0.000001 0.000099 -0.032335 0.415061 15 H 0.009132 0.000440 -0.000001 -0.000065 -0.053116 0.405867 16 H 0.010995 -0.010857 0.000118 -0.000378 -0.008279 -0.004292 17 H -0.010400 0.026535 -0.000512 0.000093 -0.000451 0.000294 18 O -0.014619 -0.020583 0.000476 0.000029 -0.000050 0.000005 19 H -0.019015 0.006902 0.000215 0.000003 -0.000015 0.000027 20 H 0.022861 0.076090 0.007256 -0.000045 -0.000021 -0.000017 21 C 0.069531 -0.431690 -0.004286 -0.000067 -0.000247 -0.000057 22 C 0.054907 0.399064 -0.002735 -0.000034 0.000042 -0.000178 23 C 0.022096 -0.049565 -0.000535 -0.000005 -0.000003 -0.000029 24 C 0.000979 0.016506 -0.000014 0.000001 0.000000 0.000002 25 C -0.002654 -0.095662 -0.000174 -0.000000 -0.000006 0.000017 26 C -0.037023 -0.131549 0.001208 0.000029 -0.000079 0.000163 27 H 0.000200 0.000863 0.000001 0.000000 0.000000 0.000000 28 H -0.000003 -0.000067 0.000000 0.000000 -0.000000 -0.000000 29 N 0.000008 -0.000031 0.000000 -0.000000 0.000000 -0.000000 30 O 0.000002 -0.000006 -0.000000 -0.000000 -0.000000 0.000000 31 O -0.000001 -0.000004 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000018 0.000061 0.000000 0.000000 0.000000 -0.000000 33 H -0.000948 0.000733 0.000059 0.000000 -0.000000 0.000000 34 H -0.001686 -0.016905 0.000459 -0.000001 0.000002 -0.000006 35 H -0.008996 0.001607 0.000061 0.000001 -0.000006 0.000037 13 14 15 16 17 18 1 C -0.000008 -0.000036 0.000001 0.000481 0.004681 -0.268484 2 C -0.001224 0.000340 0.000098 0.004227 -0.015137 0.361420 3 C -0.000609 -0.000623 0.000458 0.052277 -0.032713 -0.364642 4 C 0.030435 0.006793 -0.004665 0.031095 0.424507 0.114541 5 C 0.022906 0.038937 -0.014612 0.406581 -0.048752 0.154455 6 C -0.057443 -0.045308 0.026129 -0.144658 0.000013 0.029616 7 C -0.004152 -0.007253 0.009132 0.010995 -0.010400 -0.014619 8 C -0.001620 -0.002430 0.000440 -0.010857 0.026535 -0.020583 9 H -0.000001 -0.000001 -0.000001 0.000118 -0.000512 0.000476 10 H 0.000092 0.000099 -0.000065 -0.000378 0.000093 0.000029 11 O -0.030807 -0.032335 -0.053116 -0.008279 -0.000451 -0.000050 12 C 0.417504 0.415061 0.405867 -0.004292 0.000294 0.000005 13 H 0.569867 -0.050145 -0.027833 -0.001672 0.000058 -0.000002 14 H -0.050145 0.571618 -0.027583 -0.001219 0.000023 0.000005 15 H -0.027833 -0.027583 0.546556 0.000253 -0.000002 0.000000 16 H -0.001672 -0.001219 0.000253 0.582914 -0.006284 0.000203 17 H 0.000058 0.000023 -0.000002 -0.006284 0.557272 0.000618 18 O -0.000002 0.000005 0.000000 0.000203 0.000618 8.090878 19 H 0.000000 -0.000001 -0.000000 0.000027 -0.000971 0.227836 20 H -0.000000 0.000000 0.000000 0.000034 -0.000274 -0.044668 21 C -0.000046 0.000026 0.000000 -0.000389 -0.011328 0.171907 22 C 0.000005 -0.000002 -0.000000 -0.000024 -0.001107 -0.008306 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000149 0.023862 24 C -0.000000 0.000000 -0.000000 -0.000001 0.000080 -0.010844 25 C 0.000000 0.000000 -0.000000 0.000001 -0.000016 -0.017616 26 C 0.000002 -0.000002 0.000000 0.000046 0.003919 -0.016473 27 H 0.000000 0.000000 0.000000 -0.000000 0.000064 -0.003063 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 29 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000063 30 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000004 31 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000005 33 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000094 34 H -0.000000 0.000000 -0.000000 0.000002 0.000189 0.010791 35 H -0.000000 0.000000 -0.000000 0.000025 0.001393 0.001187 19 20 21 22 23 24 1 C 0.019286 -0.032021 -5.172284 -0.679185 -0.141117 -1.129633 2 C -0.092138 0.348608 0.725874 1.478260 0.129439 0.005303 3 C 0.107659 -0.166982 -0.409684 -1.057988 0.003131 -0.042411 4 C 0.029668 0.041317 0.117965 -0.325025 -0.045496 0.014679 5 C -0.018090 0.004474 0.316221 -0.107209 -0.011241 0.007592 6 C 0.012286 0.015431 -0.028206 -0.022739 -0.010203 0.001165 7 C -0.019015 0.022861 0.069531 0.054907 0.022096 0.000979 8 C 0.006902 0.076090 -0.431690 0.399064 -0.049565 0.016506 9 H 0.000215 0.007256 -0.004286 -0.002735 -0.000535 -0.000014 10 H 0.000003 -0.000045 -0.000067 -0.000034 -0.000005 0.000001 11 O -0.000015 -0.000021 -0.000247 0.000042 -0.000003 0.000000 12 C 0.000027 -0.000017 -0.000057 -0.000178 -0.000029 0.000002 13 H 0.000000 -0.000000 -0.000046 0.000005 0.000000 -0.000000 14 H -0.000001 0.000000 0.000026 -0.000002 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000027 0.000034 -0.000389 -0.000024 0.000000 -0.000001 17 H -0.000971 -0.000274 -0.011328 -0.001107 -0.000149 0.000080 18 O 0.227836 -0.044668 0.171907 -0.008306 0.023862 -0.010844 19 H 0.476534 -0.003760 -0.015551 0.001853 -0.002073 0.000441 20 H -0.003760 0.644950 -0.009586 -0.006461 -0.023589 0.001356 21 C -0.015551 -0.009586 12.046078 -0.120015 -0.004148 -1.553643 22 C 0.001853 -0.006461 -0.120015 11.322356 -0.881717 -0.641201 23 C -0.002073 -0.023589 -0.004148 -0.881717 9.619235 -0.033623 24 C 0.000441 0.001356 -1.553643 -0.641201 -0.033623 10.732281 25 C -0.001924 -0.003411 0.116861 -2.122411 -1.495567 -0.532755 26 C -0.002355 0.036251 -0.585081 -1.368808 -1.341107 -0.556634 27 H -0.000400 -0.000035 -0.060922 0.019450 -0.006586 0.043137 28 H 0.000006 0.000006 0.032607 -0.013579 0.011246 -0.099906 29 N -0.000003 -0.000006 -0.086240 0.064825 -0.155528 0.159382 30 O 0.000000 -0.000001 0.067617 0.087102 0.316293 -0.527739 31 O 0.000000 0.000001 0.073290 0.000580 0.028547 -0.522857 32 H 0.000000 0.000011 0.017922 -0.050834 0.451420 -0.075599 33 H 0.000009 0.000630 -0.087617 0.411598 -0.037833 0.031985 34 H -0.000683 -0.002279 -0.103937 -0.065445 0.025460 0.000291 35 H 0.000275 0.008742 -0.123533 0.020909 -0.005980 0.001064 25 26 27 28 29 30 1 C 0.016226 0.532492 -0.044797 0.007734 -0.004785 0.011456 2 C -0.323374 -1.166260 0.015365 -0.000428 -0.000390 0.000150 3 C 0.211283 0.728825 -0.012817 -0.000026 -0.000254 0.000060 4 C 0.110884 0.205257 -0.003745 0.000159 -0.000282 -0.000015 5 C 0.031813 0.108805 0.000754 0.000011 -0.000033 -0.000000 6 C 0.001885 0.034512 -0.000167 0.000001 -0.000006 -0.000000 7 C -0.002654 -0.037023 0.000200 -0.000003 0.000008 0.000002 8 C -0.095662 -0.131549 0.000863 -0.000067 -0.000031 -0.000006 9 H -0.000174 0.001208 0.000001 0.000000 0.000000 -0.000000 10 H -0.000000 0.000029 0.000000 0.000000 -0.000000 -0.000000 11 O -0.000006 -0.000079 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000017 0.000163 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000001 0.000046 -0.000000 0.000000 0.000000 -0.000000 17 H -0.000016 0.003919 0.000064 0.000000 0.000000 0.000000 18 O -0.017616 -0.016473 -0.003063 0.000011 0.000063 -0.000004 19 H -0.001924 -0.002355 -0.000400 0.000006 -0.000003 0.000000 20 H -0.003411 0.036251 -0.000035 0.000006 -0.000006 -0.000001 21 C 0.116861 -0.585081 -0.060922 0.032607 -0.086240 0.067617 22 C -2.122411 -1.368808 0.019450 -0.013579 0.064825 0.087102 23 C -1.495567 -1.341107 -0.006586 0.011246 -0.155528 0.316293 24 C -0.532755 -0.556634 0.043137 -0.099906 0.159382 -0.527739 25 C 9.789791 -0.029936 -0.052560 0.480498 -0.077427 -0.005872 26 C -0.029936 9.542025 0.446158 -0.066313 0.067155 0.007930 27 H -0.052560 0.446158 0.556753 -0.005094 -0.000692 0.000042 28 H 0.480498 -0.066313 -0.005094 0.521561 -0.010638 0.000609 29 N -0.077427 0.067155 -0.000692 -0.010638 6.330711 0.402542 30 O -0.005872 0.007930 0.000042 0.000609 0.402542 7.832039 31 O 0.311861 0.056107 0.000180 0.003911 0.397690 -0.051855 32 H 0.015778 -0.014355 0.000084 -0.000298 -0.010799 0.004795 33 H -0.001487 0.014216 -0.000410 0.000093 -0.000835 0.000233 34 H -0.002525 0.040623 0.000027 0.000020 -0.000021 0.000001 35 H 0.012150 -0.014561 0.003240 -0.000021 -0.000021 0.000002 31 32 33 34 35 1 C 0.012423 0.007726 0.002096 0.470452 0.493446 2 C 0.000163 0.000582 0.004881 -0.050044 -0.119304 3 C 0.000021 -0.000412 -0.002583 0.005328 0.020487 4 C 0.000014 -0.000024 0.000310 0.016846 0.043931 5 C -0.000001 -0.000002 -0.000068 0.009950 0.000852 6 C 0.000000 -0.000001 0.000096 -0.001854 0.008483 7 C -0.000001 0.000018 -0.000948 -0.001686 -0.008996 8 C -0.000004 0.000061 0.000733 -0.016905 0.001607 9 H 0.000000 0.000000 0.000059 0.000459 0.000061 10 H 0.000000 0.000000 0.000000 -0.000001 0.000001 11 O -0.000000 0.000000 -0.000000 0.000002 -0.000006 12 C -0.000000 -0.000000 0.000000 -0.000006 0.000037 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 0.000002 0.000025 17 H -0.000000 0.000000 0.000001 0.000189 0.001393 18 O 0.000002 -0.000005 -0.000094 0.010791 0.001187 19 H 0.000000 0.000000 0.000009 -0.000683 0.000275 20 H 0.000001 0.000011 0.000630 -0.002279 0.008742 21 C 0.073290 0.017922 -0.087617 -0.103937 -0.123533 22 C 0.000580 -0.050834 0.411598 -0.065445 0.020909 23 C 0.028547 0.451420 -0.037833 0.025460 -0.005980 24 C -0.522857 -0.075599 0.031985 0.000291 0.001064 25 C 0.311861 0.015778 -0.001487 -0.002525 0.012150 26 C 0.056107 -0.014355 0.014216 0.040623 -0.014561 27 H 0.000180 0.000084 -0.000410 0.000027 0.003240 28 H 0.003911 -0.000298 0.000093 0.000020 -0.000021 29 N 0.397690 -0.010799 -0.000835 -0.000021 -0.000021 30 O -0.051855 0.004795 0.000233 0.000001 0.000002 31 O 7.835865 0.000514 0.000055 0.000001 0.000001 32 H 0.000514 0.522302 -0.005276 -0.000049 0.000021 33 H 0.000055 -0.005276 0.576946 0.004161 0.000044 34 H 0.000001 -0.000049 0.004161 0.562506 -0.025304 35 H 0.000001 0.000021 0.000044 -0.025304 0.548657 Mulliken charges: 1 1 C -0.553097 2 C 0.056703 3 C 0.850818 4 C -0.548708 5 C -0.333745 6 C 0.259339 7 C -0.099610 8 C -0.260507 9 H 0.083831 10 H 0.093048 11 O -0.448034 12 C -0.166073 13 H 0.134694 14 H 0.134036 15 H 0.138941 16 H 0.088775 17 H 0.108356 18 O -0.418454 19 H 0.273950 20 H 0.085139 21 C 1.052657 22 C -0.385949 23 C -0.384632 24 C 0.710615 25 C -0.333670 26 C -0.495188 27 H 0.104972 28 H 0.137899 29 N -0.074386 30 O -0.145380 31 O -0.146508 32 H 0.136419 33 H 0.089006 34 H 0.123631 35 H 0.131111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.298356 2 C 0.141841 3 C 0.850818 4 C -0.440352 5 C -0.244970 6 C 0.259339 7 C -0.006561 8 C -0.176676 11 O -0.448034 12 C 0.241599 18 O -0.144504 21 C 1.052657 22 C -0.296942 23 C -0.248213 24 C 0.710615 25 C -0.195771 26 C -0.390216 29 N -0.074386 30 O -0.145380 31 O -0.146508 APT charges: 1 1 C -0.014129 2 C 0.587975 3 C -0.160150 4 C 0.028415 5 C -0.181659 6 C 0.678915 7 C -0.167536 8 C 0.038473 9 H 0.034557 10 H 0.049619 11 O -0.974697 12 C 0.528560 13 H -0.030715 14 H -0.031401 15 H -0.001468 16 H 0.044682 17 H 0.055497 18 O -0.647453 19 H 0.257768 20 H -0.061472 21 C 0.213592 22 C -0.155354 23 C 0.038862 24 C -0.221336 25 C 0.051242 26 C -0.151939 27 H 0.056848 28 H 0.093948 29 N 1.357763 30 O -0.711812 31 O -0.710087 32 H 0.093926 33 H 0.036992 34 H -0.011007 35 H -0.015417 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040553 2 C 0.526502 3 C -0.160150 4 C 0.083912 5 C -0.136977 6 C 0.678915 7 C -0.117917 8 C 0.073030 11 O -0.974697 12 C 0.464976 18 O -0.389685 21 C 0.213592 22 C -0.118363 23 C 0.132788 24 C -0.221336 25 C 0.145190 26 C -0.095091 29 N 1.357763 30 O -0.711812 31 O -0.710087 Electronic spatial extent (au): = 10299.5922 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7690 Y= -0.5074 Z= -0.5013 Tot= 7.8017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.1512 YY= -112.3251 ZZ= -115.5252 XY= 6.7890 XZ= 1.1000 YZ= 1.6893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4841 YY= 13.3420 ZZ= 10.1420 XY= 6.7890 XZ= 1.1000 YZ= 1.6893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -483.8518 YYY= 0.2450 ZZZ= 15.8503 XYY= -3.9930 XXY= -62.2113 XXZ= -45.0721 XZZ= 4.8796 YZZ= -5.8478 YYZ= 2.2739 XYZ= -7.0893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13843.1883 YYYY= -765.2116 ZZZZ= -326.2365 XXXY= 258.9752 XXXZ= 180.1184 YYYX= -14.2357 YYYZ= 0.7677 ZZZX= 22.4934 ZZZY= -24.5846 XXYY= -2225.0057 XXZZ= -2100.5825 YYZZ= -186.5704 XXYZ= 37.4834 YYXZ= -12.8657 ZZXY= 11.2845 N-N= 1.407772500337D+03 E-N=-5.000924658620D+03 KE= 9.327980368806D+02 Exact polarizability: 321.570 0.117 190.959 16.781 6.096 125.841 Approx polarizability: 404.533 -5.103 361.528 28.283 13.857 203.926 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 --- -2.8835 -0.0004 0.0003 0.0011 1.2043 3.7679 Low frequencies --- 18.7899 26.1948 30.8217 Diagonal vibrational polarizability: 64.2178375 28.0910873 75.6702833 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 -- 18.7736 26.1875 30.8214 Red. masses -- 5.1593 4.8386 6.2529 Frc consts -- 0.0011 0.0020 0.0035 IR Inten -- 0.0913 0.3000 0.5714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.10 -0.01 0.01 -0.10 -0.09 0.02 0.07 -0.14 2 6 0.00 0.14 -0.00 0.02 -0.09 -0.08 0.02 0.08 -0.14 3 6 -0.00 0.08 -0.01 0.02 -0.05 -0.06 0.02 0.06 -0.11 4 6 0.03 0.01 0.08 -0.05 -0.06 0.08 0.03 0.07 -0.16 5 6 0.02 -0.05 0.07 -0.05 -0.02 0.11 0.02 0.02 -0.08 6 6 -0.02 -0.04 -0.02 0.02 0.05 0.01 -0.02 -0.03 0.07 7 6 -0.04 0.02 -0.11 0.09 0.06 -0.13 -0.04 -0.04 0.10 8 6 -0.04 0.08 -0.11 0.09 0.02 -0.16 -0.02 0.01 0.01 9 1 -0.06 0.14 -0.17 0.14 0.03 -0.27 -0.04 0.00 0.05 10 1 -0.07 0.03 -0.19 0.15 0.11 -0.21 -0.07 -0.08 0.20 11 8 -0.03 -0.10 -0.03 0.03 0.09 0.04 -0.05 -0.09 0.18 12 6 0.00 -0.17 0.07 -0.05 0.07 0.21 -0.04 -0.10 0.19 13 1 0.00 -0.25 0.09 -0.12 -0.07 0.22 -0.12 -0.02 0.14 14 1 0.04 -0.12 0.14 -0.06 0.15 0.31 0.07 -0.14 0.14 15 1 -0.01 -0.21 0.04 -0.03 0.11 0.21 -0.07 -0.16 0.31 16 1 0.05 -0.10 0.14 -0.11 -0.03 0.22 0.03 0.03 -0.11 17 1 0.06 0.01 0.15 -0.10 -0.11 0.16 0.06 0.11 -0.26 18 8 0.04 0.17 0.06 -0.00 -0.10 -0.09 0.03 0.09 -0.13 19 1 0.04 0.19 0.06 0.04 -0.08 -0.07 0.01 0.09 -0.14 20 1 -0.02 0.18 -0.04 0.05 -0.10 -0.09 0.02 0.09 -0.15 21 6 0.00 0.06 -0.01 0.00 -0.07 -0.08 0.02 0.04 -0.12 22 6 0.02 0.04 0.13 -0.04 -0.04 -0.01 0.06 0.02 -0.16 23 6 0.02 -0.00 0.14 -0.05 -0.00 0.04 0.05 -0.01 -0.09 24 6 0.00 -0.03 -0.00 -0.01 0.02 0.02 0.01 -0.02 0.02 25 6 -0.02 -0.02 -0.15 0.03 -0.00 -0.06 -0.03 -0.00 0.04 26 6 -0.02 0.03 -0.15 0.04 -0.05 -0.11 -0.02 0.03 -0.03 27 1 -0.04 0.04 -0.26 0.08 -0.06 -0.16 -0.05 0.04 -0.00 28 1 -0.04 -0.04 -0.25 0.06 0.01 -0.08 -0.06 -0.01 0.12 29 7 0.00 -0.08 0.00 -0.02 0.07 0.08 -0.01 -0.05 0.12 30 8 0.02 -0.09 0.16 -0.07 0.09 0.18 0.03 -0.07 0.05 31 8 -0.01 -0.11 -0.15 0.02 0.08 0.04 -0.05 -0.06 0.27 32 1 0.04 -0.01 0.25 -0.08 0.02 0.10 0.08 -0.02 -0.12 33 1 0.04 0.07 0.24 -0.07 -0.06 0.01 0.09 0.03 -0.23 34 1 0.02 0.10 -0.02 -0.01 -0.12 -0.11 0.04 0.08 -0.14 35 1 -0.02 0.10 0.00 0.02 -0.12 -0.07 0.01 0.08 -0.15 4 5 6 A A A Frequencies -- 46.0751 58.9050 65.8616 Red. masses -- 4.9725 6.0012 5.0642 Frc consts -- 0.0062 0.0123 0.0129 IR Inten -- 1.7749 0.6959 0.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 -0.06 -0.03 -0.05 -0.03 -0.05 0.09 -0.02 2 6 0.02 0.06 -0.03 0.03 0.02 0.01 0.04 -0.00 0.03 3 6 0.02 0.04 -0.02 0.02 0.00 0.05 0.03 -0.03 0.11 4 6 0.04 0.07 -0.10 0.03 -0.01 0.07 0.02 -0.06 0.18 5 6 0.04 0.05 -0.08 0.03 -0.01 0.05 0.03 -0.06 0.15 6 6 0.01 0.01 0.03 0.03 -0.00 0.03 0.04 -0.03 0.06 7 6 -0.02 -0.02 0.12 0.02 -0.00 0.04 0.04 -0.01 0.03 8 6 -0.01 0.00 0.09 0.02 -0.00 0.05 0.04 -0.01 0.05 9 1 -0.03 -0.02 0.15 0.02 0.00 0.04 0.04 0.01 0.01 10 1 -0.04 -0.05 0.20 0.02 -0.00 0.03 0.05 0.01 -0.03 11 8 0.00 -0.01 0.05 0.03 0.00 -0.01 0.05 -0.01 -0.02 12 6 0.03 0.03 -0.08 0.06 0.04 -0.12 0.10 0.04 -0.19 13 1 0.06 0.15 -0.10 0.14 0.08 -0.11 0.25 0.08 -0.15 14 1 0.04 -0.04 -0.17 -0.00 0.01 -0.17 -0.04 0.01 -0.23 15 1 0.02 0.02 -0.05 0.07 0.05 -0.19 0.12 0.08 -0.33 16 1 0.05 0.07 -0.15 0.03 -0.01 0.06 0.02 -0.08 0.20 17 1 0.06 0.09 -0.17 0.03 -0.01 0.08 0.02 -0.07 0.23 18 8 0.02 0.15 0.18 0.07 0.06 0.07 0.10 -0.02 -0.06 19 1 -0.01 0.28 0.18 0.10 0.10 0.09 0.18 -0.06 -0.02 20 1 0.04 0.17 -0.18 0.05 0.06 -0.05 0.06 -0.03 0.05 21 6 -0.00 -0.14 -0.07 -0.03 -0.04 -0.07 -0.04 0.07 -0.10 22 6 -0.05 -0.11 -0.07 -0.06 -0.02 0.11 -0.00 0.05 -0.20 23 6 -0.06 -0.05 -0.04 -0.07 -0.01 0.12 -0.01 0.02 -0.18 24 6 -0.02 -0.02 -0.02 -0.04 -0.01 -0.03 -0.05 0.01 -0.06 25 6 0.04 -0.05 -0.03 0.00 -0.02 -0.22 -0.08 0.02 -0.01 26 6 0.04 -0.11 -0.05 0.01 -0.04 -0.25 -0.08 0.05 -0.03 27 1 0.08 -0.13 -0.05 0.04 -0.05 -0.41 -0.11 0.07 0.04 28 1 0.07 -0.03 -0.02 0.03 -0.02 -0.33 -0.11 0.02 0.07 29 7 -0.02 0.04 0.02 -0.04 0.01 0.03 -0.06 -0.03 0.05 30 8 -0.10 0.08 0.20 -0.02 0.01 -0.23 -0.05 -0.04 0.19 31 8 0.04 0.06 -0.12 -0.07 0.03 0.33 -0.09 -0.05 0.01 32 1 -0.10 -0.03 -0.03 -0.09 0.00 0.25 0.02 0.00 -0.22 33 1 -0.09 -0.13 -0.09 -0.09 -0.02 0.26 0.03 0.05 -0.28 34 1 -0.01 -0.28 -0.22 -0.05 -0.08 -0.06 -0.08 0.13 0.06 35 1 0.00 -0.30 0.10 -0.05 -0.08 0.03 -0.10 0.13 -0.06 7 8 9 A A A Frequencies -- 100.0181 144.1146 158.1254 Red. masses -- 4.0426 7.2031 4.7761 Frc consts -- 0.0238 0.0881 0.0704 IR Inten -- 2.1375 1.2661 3.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.06 -0.03 -0.02 -0.15 0.01 -0.00 -0.08 2 6 -0.02 0.02 -0.09 0.07 0.02 -0.11 0.01 0.02 -0.07 3 6 -0.03 0.02 -0.09 0.08 0.01 -0.04 -0.03 -0.15 -0.03 4 6 -0.06 -0.02 0.04 0.10 0.01 -0.04 -0.07 -0.13 -0.01 5 6 -0.08 -0.05 0.14 0.10 0.01 -0.01 -0.08 -0.09 0.00 6 6 -0.07 -0.04 0.11 0.11 0.00 0.01 -0.04 -0.06 -0.02 7 6 -0.04 -0.00 -0.02 0.11 0.02 -0.02 -0.01 -0.11 0.04 8 6 -0.02 0.03 -0.12 0.11 0.02 -0.04 -0.02 -0.16 0.03 9 1 0.00 0.06 -0.22 0.13 0.02 -0.07 0.00 -0.19 0.06 10 1 -0.03 0.01 -0.04 0.11 0.02 -0.02 0.02 -0.11 0.07 11 8 -0.09 -0.07 0.22 0.10 -0.03 0.07 0.00 0.10 -0.10 12 6 -0.02 0.09 -0.21 0.14 -0.02 0.01 -0.17 0.17 0.04 13 1 0.17 0.36 -0.22 0.15 0.07 -0.02 -0.23 -0.02 0.08 14 1 -0.18 -0.09 -0.45 0.18 -0.07 -0.06 -0.32 0.26 0.16 15 1 -0.00 0.13 -0.28 0.12 -0.06 0.05 -0.10 0.34 -0.01 16 1 -0.10 -0.09 0.24 0.09 0.01 -0.01 -0.11 -0.07 -0.00 17 1 -0.07 -0.04 0.07 0.11 0.01 -0.05 -0.10 -0.15 -0.04 18 8 -0.04 0.03 -0.05 0.12 0.03 -0.10 0.21 0.15 0.09 19 1 -0.06 0.06 -0.06 0.18 0.05 -0.06 0.23 0.18 0.10 20 1 -0.03 0.03 -0.10 0.11 0.04 -0.16 -0.09 0.15 -0.18 21 6 0.04 -0.01 0.02 -0.07 -0.01 -0.03 0.01 0.05 -0.03 22 6 0.04 -0.01 0.04 -0.11 0.01 0.09 0.02 0.05 0.01 23 6 0.04 -0.00 0.05 -0.13 0.01 0.21 0.02 0.04 0.04 24 6 0.05 -0.00 0.04 -0.14 0.01 0.22 0.01 0.03 0.05 25 6 0.05 -0.00 0.05 -0.13 0.00 0.25 -0.00 0.04 0.05 26 6 0.05 -0.01 0.04 -0.11 -0.01 0.12 0.01 0.05 0.01 27 1 0.05 -0.01 0.03 -0.12 -0.00 0.10 0.00 0.05 0.01 28 1 0.05 -0.00 0.04 -0.13 0.01 0.29 -0.01 0.04 0.07 29 7 0.05 0.00 -0.01 -0.13 -0.01 -0.02 0.02 -0.01 0.00 30 8 0.05 0.01 -0.03 -0.11 -0.02 -0.15 0.07 -0.04 -0.02 31 8 0.06 0.01 -0.03 -0.12 -0.02 -0.15 -0.02 -0.04 -0.03 32 1 0.03 -0.00 0.06 -0.12 0.01 0.23 0.02 0.04 0.05 33 1 0.04 -0.01 0.04 -0.12 -0.01 0.04 0.03 0.05 -0.01 34 1 0.07 -0.03 -0.10 -0.03 -0.04 -0.17 -0.02 -0.04 -0.11 35 1 0.07 -0.03 -0.05 -0.02 -0.05 -0.10 0.07 -0.04 -0.05 10 11 12 A A A Frequencies -- 176.8800 219.7675 240.2502 Red. masses -- 3.9431 4.1885 1.3630 Frc consts -- 0.0727 0.1192 0.0464 IR Inten -- 2.3174 2.3463 2.2808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.01 -0.18 -0.04 -0.01 -0.04 -0.03 2 6 0.00 -0.05 0.10 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 3 6 0.02 -0.08 -0.02 0.01 0.01 -0.04 -0.02 0.00 0.04 4 6 0.03 -0.05 -0.09 -0.01 0.01 -0.02 -0.03 -0.00 0.07 5 6 0.03 -0.01 -0.13 -0.01 0.01 0.03 -0.02 0.02 0.02 6 6 0.05 -0.02 -0.06 0.01 0.02 0.04 -0.02 0.03 -0.01 7 6 0.08 0.00 -0.16 0.01 0.01 0.05 -0.02 0.02 0.01 8 6 0.07 -0.03 -0.13 0.02 0.01 0.01 -0.02 0.00 0.03 9 1 0.09 -0.03 -0.16 0.04 -0.01 0.01 -0.02 0.01 0.03 10 1 0.10 0.02 -0.19 0.02 0.01 0.08 -0.01 0.02 0.00 11 8 0.01 -0.04 0.20 0.01 0.01 -0.02 -0.02 0.01 -0.05 12 6 -0.02 0.09 0.01 0.08 -0.05 -0.00 0.00 -0.03 -0.01 13 1 -0.20 0.47 -0.16 0.28 -0.27 0.13 -0.32 0.34 -0.22 14 1 0.16 -0.15 -0.30 -0.10 0.08 0.17 0.45 -0.22 -0.27 15 1 -0.06 0.03 0.37 0.11 -0.02 -0.31 -0.12 -0.24 0.51 16 1 0.02 0.01 -0.15 -0.02 0.01 0.06 -0.01 0.03 -0.01 17 1 0.02 -0.06 -0.09 -0.02 0.01 -0.02 -0.04 -0.01 0.09 18 8 0.03 -0.01 0.16 -0.15 -0.05 0.07 0.02 -0.01 -0.03 19 1 -0.02 0.00 0.14 -0.20 0.06 0.05 0.13 0.03 0.04 20 1 -0.07 -0.02 0.10 0.04 -0.04 -0.09 0.03 -0.01 -0.03 21 6 -0.02 0.05 0.04 0.01 0.02 -0.03 0.00 -0.01 -0.03 22 6 -0.02 0.06 0.00 -0.05 0.06 -0.02 -0.01 -0.00 -0.02 23 6 -0.01 0.05 -0.05 -0.04 0.14 0.00 -0.00 0.02 0.01 24 6 -0.03 0.04 -0.07 -0.00 0.15 0.01 0.01 0.03 0.03 25 6 -0.03 0.04 -0.06 0.04 0.14 -0.00 0.02 0.02 0.02 26 6 -0.03 0.05 -0.00 0.06 0.07 -0.02 0.02 0.00 -0.01 27 1 -0.04 0.05 0.01 0.11 0.04 -0.02 0.04 -0.01 -0.02 28 1 -0.02 0.04 -0.08 0.08 0.17 0.00 0.02 0.03 0.03 29 7 -0.04 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.00 0.01 30 8 0.01 -0.03 0.03 0.19 -0.10 0.02 0.05 -0.01 -0.00 31 8 -0.09 -0.04 0.02 -0.16 -0.11 -0.02 -0.00 -0.01 -0.01 32 1 -0.00 0.04 -0.07 -0.08 0.16 0.00 -0.02 0.03 0.02 33 1 -0.03 0.05 0.02 -0.09 0.04 -0.03 -0.01 -0.01 -0.03 34 1 -0.07 -0.00 0.14 -0.10 -0.31 -0.20 -0.02 -0.07 -0.07 35 1 0.01 0.00 0.09 0.13 -0.32 0.10 0.01 -0.07 0.01 13 14 15 A A A Frequencies -- 276.8913 287.1697 299.9326 Red. masses -- 2.5688 2.5063 4.8219 Frc consts -- 0.1160 0.1218 0.2556 IR Inten -- 13.6153 22.0728 4.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.06 0.03 0.01 2 6 -0.01 -0.05 0.01 0.04 0.00 0.06 -0.01 -0.05 0.08 3 6 -0.04 -0.07 0.02 0.02 0.08 0.10 -0.02 -0.05 0.06 4 6 -0.10 0.00 -0.04 0.07 0.07 0.03 -0.04 -0.01 0.00 5 6 -0.08 0.11 -0.05 0.07 0.00 -0.06 -0.03 0.04 -0.05 6 6 -0.06 0.11 -0.00 -0.01 -0.04 -0.05 -0.02 0.04 -0.03 7 6 0.00 0.08 -0.03 -0.05 -0.00 -0.07 0.01 0.03 -0.05 8 6 -0.00 -0.03 -0.01 -0.04 0.07 0.02 -0.00 -0.03 0.01 9 1 0.04 -0.06 -0.01 -0.11 0.12 0.03 0.01 -0.04 0.02 10 1 0.08 0.12 -0.02 -0.10 -0.02 -0.10 0.05 0.06 -0.08 11 8 -0.09 0.02 0.06 -0.04 -0.07 0.04 -0.04 -0.01 0.05 12 6 0.10 -0.11 -0.01 -0.16 0.05 -0.01 0.02 -0.04 -0.00 13 1 0.34 -0.20 0.09 -0.11 -0.05 0.04 0.15 -0.09 0.05 14 1 0.04 -0.04 0.08 -0.39 0.08 0.03 -0.06 -0.00 0.04 15 1 0.07 -0.21 -0.28 -0.07 0.24 -0.13 0.03 -0.04 -0.15 16 1 -0.11 0.14 -0.06 0.13 -0.03 -0.08 -0.03 0.06 -0.07 17 1 -0.17 -0.03 -0.06 0.12 0.09 0.07 -0.07 -0.02 -0.02 18 8 0.16 -0.02 -0.01 0.04 -0.07 -0.07 -0.03 -0.04 0.14 19 1 0.62 0.13 0.27 0.59 0.13 0.27 -0.44 -0.18 -0.11 20 1 -0.05 -0.02 -0.00 0.13 -0.06 0.09 -0.02 -0.04 0.07 21 6 -0.01 -0.01 0.03 -0.00 -0.04 -0.04 -0.01 0.05 -0.21 22 6 -0.01 -0.01 0.02 -0.02 -0.03 -0.04 0.05 0.02 -0.19 23 6 0.00 -0.00 -0.01 -0.03 0.02 0.02 0.03 -0.02 0.09 24 6 0.01 0.00 -0.03 -0.00 0.04 0.05 0.00 -0.02 0.26 25 6 0.01 0.00 -0.01 0.02 0.02 0.02 -0.04 -0.00 0.09 26 6 0.00 -0.00 0.03 0.03 -0.03 -0.03 -0.01 0.04 -0.21 27 1 0.01 -0.00 0.04 0.07 -0.04 -0.04 -0.02 0.04 -0.33 28 1 0.01 0.00 -0.02 0.05 0.04 0.03 -0.10 -0.04 0.12 29 7 0.01 -0.00 -0.01 0.01 0.01 0.01 0.05 -0.01 0.09 30 8 0.01 -0.00 0.01 0.05 -0.01 -0.01 0.04 0.01 -0.07 31 8 0.01 -0.00 0.01 -0.03 -0.01 -0.02 0.13 0.02 -0.06 32 1 -0.01 0.00 -0.02 -0.06 0.04 0.02 0.04 -0.03 0.12 33 1 -0.01 -0.01 0.03 -0.04 -0.05 -0.06 0.12 0.05 -0.30 34 1 -0.02 -0.01 0.01 -0.02 -0.06 -0.01 -0.15 0.08 0.14 35 1 0.01 -0.01 -0.00 -0.06 -0.06 0.08 -0.13 0.09 -0.04 16 17 18 A A A Frequencies -- 318.5747 366.6462 371.9651 Red. masses -- 1.7139 2.6926 7.2305 Frc consts -- 0.1025 0.2133 0.5894 IR Inten -- 92.4734 9.1292 3.5719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.02 0.16 0.06 -0.23 -0.02 -0.12 2 6 -0.02 -0.02 -0.02 -0.04 0.04 0.02 -0.13 0.07 -0.06 3 6 -0.00 -0.00 -0.05 -0.03 -0.02 -0.06 -0.10 -0.04 0.13 4 6 0.01 -0.02 -0.01 -0.01 -0.04 -0.04 -0.00 -0.08 0.07 5 6 0.01 -0.03 0.01 -0.02 -0.04 0.01 0.04 -0.05 -0.11 6 6 0.02 -0.02 0.02 0.02 -0.02 0.03 0.10 -0.03 -0.10 7 6 0.01 -0.03 0.04 0.01 -0.02 0.03 0.03 0.01 -0.10 8 6 0.01 -0.01 -0.02 0.00 -0.02 -0.04 -0.04 -0.02 0.10 9 1 0.03 -0.01 -0.03 0.03 -0.04 -0.04 -0.02 -0.05 0.14 10 1 -0.01 -0.04 0.07 -0.00 -0.03 0.04 -0.04 -0.01 -0.17 11 8 0.04 0.01 -0.02 0.04 0.03 -0.01 0.11 -0.01 0.11 12 6 0.03 0.02 0.01 0.07 0.02 0.02 0.10 0.06 0.05 13 1 -0.01 0.03 -0.01 0.06 0.03 0.01 0.17 0.03 0.08 14 1 0.06 0.01 -0.00 0.11 0.02 0.01 -0.01 0.06 0.06 15 1 0.02 0.00 0.05 0.05 -0.02 0.04 0.13 0.11 -0.05 16 1 -0.01 -0.03 0.02 -0.04 -0.03 0.03 0.03 -0.03 -0.14 17 1 0.01 -0.03 0.03 -0.01 -0.04 -0.03 0.07 -0.05 0.12 18 8 -0.14 -0.03 0.02 -0.05 0.04 -0.01 -0.07 0.09 -0.09 19 1 0.62 0.47 0.52 0.22 0.17 0.16 -0.09 0.04 -0.11 20 1 -0.01 -0.02 -0.02 -0.11 0.03 0.07 -0.06 0.10 -0.14 21 6 -0.00 0.06 -0.02 -0.01 -0.13 -0.00 -0.20 -0.01 -0.02 22 6 0.03 0.05 -0.01 -0.04 -0.12 -0.05 -0.13 -0.05 0.07 23 6 0.03 -0.02 0.01 -0.06 0.01 0.00 -0.08 -0.05 -0.01 24 6 0.00 -0.04 0.02 -0.01 0.06 0.06 0.05 -0.01 -0.11 25 6 -0.03 -0.02 -0.00 0.05 0.02 0.00 -0.08 0.04 -0.01 26 6 -0.03 0.05 -0.02 0.05 -0.11 -0.03 -0.12 0.04 0.07 27 1 -0.07 0.07 -0.04 0.13 -0.16 -0.04 -0.08 0.01 0.17 28 1 -0.07 -0.04 -0.01 0.12 0.07 -0.01 -0.15 -0.01 0.02 29 7 0.01 -0.02 0.01 0.01 0.05 0.02 0.18 0.00 -0.02 30 8 -0.04 0.01 -0.01 0.10 0.00 -0.00 0.22 -0.01 0.06 31 8 0.06 0.01 0.00 -0.07 -0.00 -0.02 0.22 0.03 0.05 32 1 0.07 -0.04 0.02 -0.14 0.06 -0.02 -0.16 0.00 0.02 33 1 0.07 0.07 -0.01 -0.11 -0.17 -0.10 -0.08 -0.00 0.16 34 1 -0.06 -0.03 -0.02 0.17 0.39 0.33 -0.22 -0.07 -0.21 35 1 0.05 -0.02 -0.01 -0.25 0.42 -0.19 -0.21 -0.09 -0.03 19 20 21 A A A Frequencies -- 421.6802 426.2957 428.6784 Red. masses -- 2.9287 5.7847 2.9944 Frc consts -- 0.3068 0.6194 0.3242 IR Inten -- 0.0082 4.0952 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.11 -0.01 0.04 -0.01 -0.01 0.01 2 6 0.00 0.00 -0.01 0.05 -0.08 0.07 -0.00 -0.00 0.00 3 6 -0.00 -0.01 0.01 0.08 0.06 -0.12 0.00 0.01 -0.01 4 6 -0.00 -0.01 0.01 0.06 0.10 -0.15 0.04 0.08 -0.21 5 6 -0.00 0.00 -0.01 0.01 0.02 0.11 -0.04 -0.07 0.21 6 6 0.00 0.01 -0.02 -0.05 -0.04 0.20 0.00 -0.01 0.01 7 6 0.00 0.00 -0.01 -0.01 -0.02 0.15 0.04 0.07 -0.18 8 6 -0.00 -0.01 0.02 0.08 0.09 -0.20 -0.04 -0.06 0.18 9 1 -0.01 -0.01 0.03 0.10 0.16 -0.37 -0.08 -0.14 0.41 10 1 0.00 0.00 -0.01 0.03 -0.00 0.15 0.07 0.14 -0.39 11 8 -0.00 -0.00 0.01 -0.02 -0.00 -0.13 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.00 -0.08 -0.03 -0.04 -0.00 0.00 -0.00 13 1 0.01 -0.00 0.00 -0.20 -0.03 -0.08 -0.04 0.04 -0.03 14 1 -0.01 -0.00 0.00 -0.02 -0.02 -0.04 0.03 -0.02 -0.04 15 1 0.00 0.00 -0.01 -0.09 -0.01 0.08 -0.01 -0.01 0.06 16 1 -0.00 0.00 -0.00 0.03 0.03 0.06 -0.08 -0.15 0.42 17 1 -0.01 -0.01 0.02 0.05 0.13 -0.27 0.09 0.16 -0.44 18 8 -0.01 0.00 -0.00 0.13 -0.09 0.08 -0.00 -0.01 0.00 19 1 -0.02 0.01 -0.01 0.03 -0.19 0.01 0.08 0.03 0.05 20 1 0.00 0.00 -0.01 0.05 -0.10 0.09 -0.01 -0.01 0.01 21 6 0.01 0.01 -0.00 -0.13 0.00 -0.04 -0.01 0.00 0.00 22 6 0.04 -0.00 -0.20 -0.11 -0.02 -0.01 -0.00 0.00 -0.00 23 6 -0.02 0.01 0.21 -0.10 -0.03 0.03 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 -0.01 -0.01 -0.05 -0.00 -0.00 0.00 25 6 0.03 -0.01 -0.21 -0.10 0.02 -0.03 -0.01 0.00 -0.00 26 6 -0.02 0.01 0.20 -0.13 0.03 0.04 -0.01 0.00 -0.00 27 1 -0.05 0.03 0.43 -0.12 0.03 0.15 -0.01 0.00 -0.01 28 1 0.07 -0.02 -0.46 -0.15 -0.01 -0.02 -0.01 -0.00 -0.00 29 7 -0.01 -0.00 0.00 0.10 -0.00 -0.01 0.00 -0.00 0.00 30 8 -0.01 0.00 -0.01 0.13 -0.02 0.03 0.00 -0.00 -0.00 31 8 -0.01 -0.00 0.01 0.14 0.02 0.03 0.01 0.00 0.00 32 1 -0.04 0.02 0.47 -0.15 0.01 0.11 -0.00 -0.00 -0.01 33 1 0.07 -0.02 -0.43 -0.09 0.00 0.02 -0.00 0.00 -0.00 34 1 0.01 -0.01 -0.02 -0.18 0.02 0.14 -0.01 -0.01 -0.00 35 1 0.01 -0.01 -0.00 -0.17 0.03 0.01 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 451.2539 501.2216 532.8860 Red. masses -- 2.9815 3.6168 6.9420 Frc consts -- 0.3577 0.5353 1.1615 IR Inten -- 2.2066 2.9363 1.3325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.13 -0.00 0.00 0.03 -0.00 0.02 0.01 2 6 -0.07 0.07 0.08 -0.03 0.03 -0.04 -0.01 0.01 0.00 3 6 -0.06 0.03 -0.03 0.03 -0.05 -0.05 -0.00 0.00 -0.02 4 6 -0.01 -0.00 -0.05 0.01 -0.06 0.02 -0.00 -0.01 0.00 5 6 -0.02 -0.07 -0.01 0.04 0.11 0.04 0.00 0.00 0.00 6 6 0.00 -0.07 0.04 0.06 0.11 -0.02 0.01 0.01 -0.01 7 6 -0.06 -0.04 0.01 0.11 0.09 0.05 0.00 0.01 0.01 8 6 -0.06 0.04 -0.06 0.11 -0.06 0.04 0.00 -0.00 0.00 9 1 -0.06 0.06 -0.12 0.20 -0.16 0.11 0.01 -0.02 0.03 10 1 -0.13 -0.07 -0.03 0.21 0.12 0.17 0.00 -0.00 0.04 11 8 0.06 0.07 0.00 -0.00 -0.14 -0.03 0.00 -0.01 0.00 12 6 0.11 0.05 0.04 -0.15 -0.07 -0.05 -0.01 -0.00 -0.00 13 1 0.13 0.05 0.04 -0.26 -0.08 -0.08 -0.01 -0.00 -0.00 14 1 0.17 0.06 0.05 -0.28 -0.09 -0.08 -0.02 -0.01 -0.01 15 1 0.08 -0.02 0.03 -0.08 0.11 0.02 -0.00 0.01 0.00 16 1 -0.01 -0.07 -0.04 -0.07 0.15 0.11 -0.01 0.00 0.03 17 1 0.05 0.03 -0.07 -0.08 -0.11 0.08 -0.01 -0.02 0.03 18 8 0.07 0.03 -0.11 -0.04 0.06 -0.05 -0.00 0.01 -0.01 19 1 0.10 -0.21 -0.12 -0.01 0.08 -0.03 0.01 0.01 -0.00 20 1 -0.13 0.05 0.14 -0.06 0.06 -0.05 -0.02 0.01 0.00 21 6 -0.02 0.02 0.12 -0.05 0.01 0.18 0.00 -0.08 -0.00 22 6 -0.00 0.02 -0.06 -0.04 -0.01 -0.01 -0.09 -0.00 -0.01 23 6 0.00 -0.01 -0.04 -0.03 -0.01 -0.09 -0.09 0.22 -0.02 24 6 -0.02 -0.00 0.14 -0.04 0.00 0.15 -0.00 0.17 -0.01 25 6 0.01 -0.00 -0.05 -0.02 -0.01 -0.08 0.08 0.23 0.00 26 6 0.01 0.02 -0.05 -0.04 -0.00 -0.01 0.09 0.01 0.01 27 1 0.02 0.02 -0.20 -0.01 -0.02 -0.22 0.25 -0.07 0.04 28 1 0.02 -0.02 -0.21 -0.00 -0.03 -0.33 0.24 0.34 0.03 29 7 -0.01 -0.01 0.06 0.01 0.01 0.06 0.01 -0.25 0.01 30 8 -0.01 -0.01 -0.03 0.04 -0.01 -0.02 -0.30 -0.14 -0.03 31 8 0.02 -0.01 -0.02 0.03 0.01 -0.02 0.30 -0.12 0.04 32 1 0.03 -0.02 -0.19 -0.00 -0.02 -0.33 -0.26 0.32 -0.04 33 1 0.03 0.01 -0.22 -0.01 -0.02 -0.22 -0.24 -0.09 -0.02 34 1 -0.08 -0.29 -0.19 0.04 -0.03 -0.05 0.10 0.12 0.12 35 1 0.09 -0.33 0.43 0.07 -0.04 0.06 -0.11 0.13 -0.09 25 26 27 A A A Frequencies -- 546.3512 549.9446 574.8715 Red. masses -- 3.0714 2.5306 4.6194 Frc consts -- 0.5402 0.4509 0.8995 IR Inten -- 2.4470 37.0094 31.6642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.08 -0.02 0.01 -0.11 -0.06 -0.02 0.01 2 6 -0.06 0.11 0.09 -0.04 -0.07 -0.09 -0.15 -0.11 -0.03 3 6 -0.05 -0.09 0.07 -0.07 -0.03 0.17 -0.15 0.08 -0.13 4 6 -0.01 -0.07 -0.06 -0.02 0.03 -0.02 -0.09 -0.00 -0.03 5 6 0.01 0.05 0.01 -0.00 -0.01 -0.04 -0.04 -0.02 0.01 6 6 0.03 0.02 0.15 -0.00 -0.07 0.17 0.15 0.04 -0.08 7 6 0.05 0.08 0.02 -0.01 0.04 -0.02 -0.06 0.15 0.08 8 6 0.04 -0.04 -0.03 -0.01 0.06 0.00 -0.06 0.15 0.02 9 1 0.17 -0.05 -0.21 0.06 0.17 -0.30 -0.01 0.02 0.21 10 1 0.16 0.18 -0.16 0.01 0.14 -0.38 -0.25 -0.01 0.29 11 8 0.04 -0.07 -0.05 0.05 -0.03 -0.04 0.19 -0.17 -0.00 12 6 -0.05 -0.03 -0.02 0.00 0.01 -0.00 0.00 0.02 0.01 13 1 -0.14 -0.05 -0.05 -0.06 -0.02 -0.01 -0.17 0.01 -0.04 14 1 -0.12 -0.03 -0.03 -0.02 0.02 0.01 -0.19 -0.02 -0.05 15 1 -0.01 0.09 0.03 0.03 0.07 0.03 0.11 0.28 0.13 16 1 -0.05 0.19 -0.19 0.05 0.12 -0.38 -0.23 -0.02 0.27 17 1 -0.02 -0.03 -0.24 0.08 0.14 -0.30 -0.04 -0.03 0.20 18 8 -0.05 0.07 -0.10 0.01 -0.01 0.05 0.12 -0.05 0.07 19 1 0.07 -0.04 -0.04 -0.04 0.08 0.03 0.06 -0.18 0.02 20 1 -0.14 0.09 0.15 0.04 -0.03 -0.19 -0.21 -0.09 -0.03 21 6 0.02 -0.01 -0.12 -0.01 0.00 0.08 -0.00 0.01 -0.03 22 6 0.04 -0.01 -0.03 0.03 -0.00 0.03 0.04 -0.00 -0.01 23 6 0.03 -0.00 0.07 0.04 0.00 -0.04 0.04 -0.01 0.03 24 6 0.04 -0.01 -0.10 0.01 0.01 0.07 0.04 -0.01 -0.03 25 6 0.04 0.00 0.08 0.03 0.01 -0.04 0.04 0.00 0.03 26 6 0.05 0.00 -0.03 0.02 0.01 0.02 0.04 0.02 -0.01 27 1 0.05 0.01 0.13 0.05 -0.01 -0.08 0.05 0.02 0.04 28 1 0.02 0.02 0.29 0.05 0.00 -0.18 0.01 -0.00 0.11 29 7 -0.01 -0.00 -0.04 -0.01 -0.00 0.03 -0.01 0.00 -0.01 30 8 -0.04 0.01 0.01 -0.03 0.00 -0.01 -0.03 0.02 -0.00 31 8 -0.04 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.00 32 1 0.00 0.01 0.29 0.05 -0.01 -0.19 0.04 -0.01 0.11 33 1 0.03 0.01 0.14 0.05 -0.00 -0.08 0.07 0.02 0.04 34 1 -0.10 -0.15 -0.14 0.05 0.12 0.04 -0.06 0.03 0.11 35 1 -0.09 -0.17 0.34 0.05 0.13 -0.32 -0.03 0.06 -0.12 28 29 30 A A A Frequencies -- 648.2991 650.8462 655.9812 Red. masses -- 6.6766 6.7091 5.3986 Frc consts -- 1.6533 1.6744 1.3687 IR Inten -- 0.6567 2.3992 5.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 -0.10 -0.00 0.02 0.26 0.01 0.08 2 6 -0.01 -0.00 0.00 -0.04 0.01 0.02 0.03 0.00 -0.03 3 6 0.02 0.02 0.00 0.02 0.09 0.03 -0.04 0.02 0.01 4 6 -0.01 0.04 0.00 -0.21 0.22 0.01 -0.15 0.04 0.04 5 6 -0.02 -0.02 -0.00 -0.24 -0.13 -0.08 -0.13 -0.04 -0.07 6 6 -0.01 -0.01 -0.02 -0.01 -0.09 -0.06 0.02 -0.05 0.05 7 6 0.06 -0.05 -0.00 0.28 -0.21 -0.00 0.04 0.01 -0.02 8 6 0.06 0.02 0.01 0.31 0.14 0.09 0.03 0.06 0.08 9 1 0.04 0.02 0.03 0.24 0.17 0.13 0.05 0.09 -0.00 10 1 0.05 -0.06 0.04 0.20 -0.27 0.05 -0.00 0.03 -0.22 11 8 -0.03 0.02 0.00 -0.03 -0.01 -0.01 0.08 -0.07 -0.01 12 6 -0.01 -0.01 -0.01 -0.04 -0.06 -0.03 0.01 -0.00 0.00 13 1 0.01 -0.01 -0.00 -0.03 -0.05 -0.03 -0.06 -0.02 -0.02 14 1 0.01 -0.01 -0.00 -0.03 -0.06 -0.03 -0.06 -0.01 -0.01 15 1 -0.02 -0.04 -0.02 -0.05 -0.07 -0.03 0.05 0.10 0.04 16 1 0.01 -0.06 0.03 -0.13 -0.24 -0.01 -0.12 0.04 -0.25 17 1 -0.00 0.04 0.02 -0.13 0.24 0.07 -0.11 0.08 -0.04 18 8 -0.01 0.02 -0.01 -0.01 0.05 -0.03 -0.00 0.01 -0.01 19 1 0.00 0.01 -0.00 0.03 -0.01 -0.01 0.01 0.06 0.00 20 1 -0.00 0.01 -0.01 -0.04 0.02 0.02 -0.03 -0.00 0.02 21 6 -0.04 0.11 -0.01 -0.05 -0.03 -0.00 0.14 0.02 0.04 22 6 -0.25 0.16 -0.03 0.10 -0.08 0.02 -0.13 0.15 -0.09 23 6 -0.23 -0.23 -0.03 0.10 0.01 0.01 -0.16 0.08 0.04 24 6 0.05 -0.11 0.02 0.07 0.03 0.01 -0.19 -0.02 -0.09 25 6 0.30 -0.16 0.04 -0.02 0.08 -0.01 -0.07 -0.13 0.06 26 6 0.29 0.24 0.04 -0.02 -0.00 -0.00 -0.04 -0.10 -0.07 27 1 0.24 0.27 0.03 0.06 -0.05 0.01 -0.23 0.00 -0.08 28 1 0.18 -0.24 0.00 -0.03 0.07 -0.00 0.00 -0.07 0.20 29 7 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.04 30 8 -0.03 -0.01 -0.00 -0.04 0.03 -0.01 0.11 -0.07 0.03 31 8 -0.02 -0.05 -0.00 -0.04 -0.02 -0.00 0.11 0.07 0.02 32 1 -0.15 -0.27 -0.04 0.04 0.04 0.01 -0.05 0.02 0.19 33 1 -0.12 0.24 -0.02 0.13 -0.06 0.03 -0.28 0.05 -0.10 34 1 -0.05 0.11 0.12 -0.13 -0.05 -0.04 0.30 0.01 0.04 35 1 -0.13 0.12 -0.10 -0.12 -0.07 0.12 0.32 0.02 0.03 31 32 33 A A A Frequencies -- 714.0353 747.2493 763.0695 Red. masses -- 3.7199 3.7102 3.8043 Frc consts -- 1.1174 1.2206 1.3051 IR Inten -- 16.5598 2.9883 18.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.01 -0.06 -0.02 -0.04 0.04 2 6 0.05 0.04 0.05 0.00 0.02 0.02 -0.14 -0.07 -0.08 3 6 -0.00 -0.00 -0.00 -0.05 -0.10 0.27 -0.05 -0.00 0.03 4 6 -0.05 0.00 -0.01 0.01 0.04 -0.13 0.10 -0.03 -0.00 5 6 -0.05 -0.00 -0.01 -0.04 -0.04 0.12 0.09 -0.04 0.03 6 6 0.01 0.00 0.00 0.05 0.08 -0.23 0.01 0.01 -0.04 7 6 -0.01 0.01 0.00 -0.02 -0.04 0.11 0.04 0.00 0.03 8 6 -0.01 -0.00 -0.00 0.02 0.03 -0.14 0.05 0.06 0.01 9 1 -0.01 -0.00 -0.00 0.06 0.11 -0.35 0.10 0.04 -0.03 10 1 -0.02 0.00 -0.00 -0.08 -0.15 0.44 0.02 -0.02 0.06 11 8 0.04 -0.03 -0.00 0.00 -0.02 0.02 -0.09 0.07 0.01 12 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 13 1 -0.02 0.00 -0.01 0.01 0.02 0.00 0.05 -0.01 0.01 14 1 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 0.04 -0.01 0.00 15 1 0.04 0.06 0.03 0.01 0.01 0.01 -0.09 -0.14 -0.07 16 1 -0.09 0.02 -0.00 -0.10 -0.12 0.38 0.14 -0.07 0.02 17 1 -0.08 -0.01 -0.01 0.04 0.11 -0.40 0.22 0.04 -0.04 18 8 -0.01 -0.01 -0.00 -0.03 0.01 -0.01 0.02 0.03 -0.01 19 1 0.01 -0.01 0.01 -0.01 0.03 0.00 0.02 -0.03 -0.01 20 1 0.03 0.01 0.10 0.08 0.02 -0.01 -0.16 -0.01 -0.14 21 6 0.06 -0.01 -0.22 0.04 0.00 -0.00 0.00 0.01 0.12 22 6 -0.02 0.04 0.12 -0.00 0.04 0.01 0.02 0.02 -0.09 23 6 0.01 0.02 -0.16 0.00 0.04 0.00 0.01 0.03 -0.00 24 6 -0.05 0.00 0.09 -0.05 -0.00 0.01 -0.00 -0.01 -0.16 25 6 0.02 -0.04 -0.16 0.01 -0.05 0.01 0.00 -0.02 0.00 26 6 -0.01 -0.03 0.12 0.01 -0.05 0.01 0.01 -0.02 -0.08 27 1 -0.11 0.02 0.58 -0.02 -0.03 -0.07 -0.05 0.01 0.18 28 1 0.04 -0.01 -0.04 0.08 -0.01 -0.07 -0.04 0.02 0.48 29 7 -0.04 0.01 0.23 -0.02 -0.00 -0.05 -0.05 0.01 0.27 30 8 0.02 -0.02 -0.07 0.02 -0.03 0.02 0.02 -0.02 -0.08 31 8 0.02 0.01 -0.07 0.02 0.03 0.01 0.02 0.01 -0.08 32 1 0.03 0.01 -0.05 0.07 0.01 -0.08 -0.02 0.03 0.49 33 1 -0.12 0.05 0.58 -0.03 0.02 -0.08 -0.03 0.03 0.19 34 1 -0.03 -0.04 -0.06 0.02 0.01 -0.08 0.05 0.02 0.10 35 1 -0.07 -0.03 0.10 0.02 -0.00 -0.04 0.11 0.05 -0.14 34 35 36 A A A Frequencies -- 781.9951 820.8160 824.4703 Red. masses -- 4.9860 2.3065 1.7671 Frc consts -- 1.7964 0.9156 0.7077 IR Inten -- 6.0530 15.9727 5.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.01 -0.11 0.00 -0.05 0.08 0.01 0.01 2 6 0.19 0.04 -0.01 -0.00 0.01 0.02 0.01 0.01 -0.00 3 6 0.08 -0.03 0.06 0.04 -0.01 0.01 -0.04 -0.01 0.03 4 6 -0.11 0.09 0.01 -0.02 0.09 -0.04 0.03 -0.05 -0.08 5 6 -0.10 0.07 0.04 0.02 0.11 -0.08 0.01 -0.04 -0.10 6 6 -0.01 0.03 -0.05 -0.04 -0.02 0.06 0.02 0.00 -0.00 7 6 -0.07 -0.05 -0.00 -0.01 -0.07 -0.01 -0.01 0.03 0.09 8 6 -0.08 -0.10 -0.05 -0.03 -0.08 -0.01 0.01 0.04 0.07 9 1 -0.15 0.02 -0.18 -0.07 0.00 -0.13 0.15 0.17 -0.36 10 1 -0.02 -0.03 -0.01 0.10 0.04 -0.23 0.04 0.19 -0.41 11 8 0.12 -0.11 -0.01 0.05 -0.04 -0.02 -0.03 0.03 0.00 12 6 0.07 0.04 0.03 0.03 0.02 0.01 -0.02 -0.02 -0.01 13 1 -0.05 0.02 -0.00 -0.02 0.02 -0.00 0.01 -0.00 -0.00 14 1 -0.06 0.02 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.01 15 1 0.13 0.21 0.10 0.05 0.08 0.07 -0.05 -0.08 -0.01 16 1 -0.11 0.11 -0.00 -0.09 -0.15 0.63 -0.15 -0.24 0.54 17 1 -0.26 0.06 -0.19 -0.19 -0.10 0.43 0.03 -0.14 0.31 18 8 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 19 1 -0.07 0.16 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.00 20 1 0.26 0.02 -0.01 0.04 0.01 -0.01 0.00 -0.01 0.03 21 6 -0.07 0.01 0.13 -0.01 0.00 0.05 0.01 -0.00 -0.02 22 6 -0.03 -0.11 -0.05 0.03 0.05 0.00 -0.02 -0.03 -0.00 23 6 -0.06 -0.13 0.02 0.04 0.06 0.02 -0.03 -0.04 -0.01 24 6 0.13 -0.00 -0.12 -0.04 -0.00 -0.06 0.03 0.00 0.03 25 6 -0.06 0.12 0.01 0.04 -0.06 0.03 -0.03 0.04 -0.01 26 6 -0.03 0.11 -0.06 0.03 -0.04 0.01 -0.02 0.03 -0.00 27 1 0.04 0.07 -0.07 0.05 -0.05 -0.14 -0.03 0.03 0.05 28 1 -0.25 0.04 0.23 0.13 -0.00 0.02 -0.09 0.00 -0.01 29 7 0.05 0.01 0.18 -0.07 0.00 0.05 0.04 0.00 -0.01 30 8 -0.04 0.08 -0.06 0.02 -0.06 -0.01 -0.02 0.04 0.00 31 8 -0.03 -0.09 -0.05 0.02 0.06 -0.02 -0.01 -0.04 0.01 32 1 -0.25 -0.02 0.25 0.13 0.01 0.02 -0.10 -0.01 -0.01 33 1 0.04 -0.08 -0.05 0.04 0.04 -0.14 -0.03 -0.03 0.06 34 1 0.13 0.01 -0.00 -0.12 0.00 -0.03 0.10 -0.01 -0.04 35 1 0.14 -0.01 0.03 -0.14 -0.01 -0.02 0.10 -0.01 0.02 37 38 39 A A A Frequencies -- 842.8264 846.4916 854.2674 Red. masses -- 2.3142 1.2500 2.0990 Frc consts -- 0.9686 0.5277 0.9025 IR Inten -- 3.9993 0.1648 57.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.10 0.00 0.01 -0.01 0.04 -0.05 0.04 2 6 0.06 0.06 0.06 -0.00 -0.00 -0.00 -0.05 -0.05 -0.03 3 6 -0.03 -0.01 0.05 -0.00 -0.00 0.00 -0.01 -0.03 0.09 4 6 0.00 -0.08 -0.05 0.00 0.00 -0.00 0.01 0.05 -0.02 5 6 -0.03 -0.07 -0.07 0.00 0.00 -0.00 0.04 0.06 -0.05 6 6 0.00 -0.03 0.11 -0.00 -0.00 0.00 -0.03 -0.04 0.10 7 6 0.02 0.10 -0.06 0.00 0.00 -0.00 0.02 -0.01 -0.09 8 6 0.03 0.08 -0.04 0.00 0.00 -0.00 0.00 -0.01 -0.08 9 1 -0.02 -0.13 0.46 -0.00 -0.00 0.01 -0.11 -0.14 0.35 10 1 -0.15 -0.12 0.48 -0.00 -0.01 0.02 -0.06 -0.19 0.46 11 8 -0.02 0.03 -0.02 0.00 0.00 -0.00 0.01 -0.00 -0.02 12 6 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 13 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 14 1 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 15 1 -0.04 -0.06 -0.02 -0.00 -0.00 0.00 0.01 0.02 0.03 16 1 -0.14 -0.09 0.11 0.00 -0.00 0.00 -0.01 -0.11 0.38 17 1 0.02 -0.12 0.12 0.00 0.00 0.00 -0.04 -0.01 0.17 18 8 -0.01 -0.05 0.03 0.00 -0.00 0.00 -0.01 0.05 -0.03 19 1 -0.03 0.00 0.02 -0.00 0.00 0.00 0.01 0.00 -0.03 20 1 0.11 0.00 0.11 -0.01 -0.01 0.01 -0.04 0.01 -0.10 21 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 0.01 22 6 -0.01 -0.01 0.03 0.01 -0.01 -0.07 -0.01 0.01 -0.04 23 6 -0.02 -0.00 0.03 0.01 -0.01 -0.08 -0.01 -0.01 -0.03 24 6 0.01 -0.00 -0.09 -0.00 0.00 0.01 0.00 0.00 0.08 25 6 0.00 0.00 0.03 -0.01 0.00 0.07 -0.02 0.01 -0.04 26 6 -0.00 -0.01 0.03 -0.01 0.00 0.07 -0.02 0.00 -0.04 27 1 0.05 -0.03 -0.28 0.07 -0.03 -0.47 -0.09 0.04 0.30 28 1 0.03 0.00 -0.10 0.06 -0.02 -0.47 -0.08 -0.01 0.16 29 7 -0.01 0.00 0.08 -0.00 -0.00 -0.01 0.06 -0.00 -0.07 30 8 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.05 0.01 31 8 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.05 0.02 32 1 -0.02 -0.00 -0.12 -0.07 0.03 0.49 -0.04 0.01 0.12 33 1 0.03 -0.03 -0.31 -0.07 0.02 0.51 -0.07 0.02 0.28 34 1 0.00 -0.03 -0.26 -0.00 -0.01 -0.03 0.10 0.03 0.15 35 1 0.03 -0.07 0.09 0.02 -0.01 0.01 0.09 0.06 -0.13 40 41 42 A A A Frequencies -- 872.0178 887.4393 900.1474 Red. masses -- 6.7733 2.3041 3.0405 Frc consts -- 3.0346 1.0691 1.4515 IR Inten -- 30.0323 15.1641 12.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.04 0.02 0.19 -0.11 -0.15 -0.02 -0.02 2 6 0.09 0.00 -0.02 -0.09 0.06 -0.01 0.19 0.06 -0.00 3 6 0.00 -0.01 0.04 -0.01 0.00 -0.01 0.05 0.01 -0.02 4 6 -0.00 -0.05 -0.03 0.00 0.04 0.02 -0.02 -0.09 -0.03 5 6 -0.03 -0.04 -0.04 0.03 0.04 0.03 -0.08 -0.09 -0.03 6 6 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.02 0.01 -0.00 7 6 -0.01 0.06 -0.01 0.02 -0.05 -0.01 -0.03 0.09 0.03 8 6 0.00 0.04 -0.00 0.00 -0.03 -0.01 -0.00 0.04 0.02 9 1 0.01 -0.00 0.09 -0.01 -0.01 -0.02 0.02 0.03 0.02 10 1 -0.09 -0.01 0.14 0.06 -0.03 -0.02 -0.07 0.08 -0.04 11 8 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 12 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 16 1 -0.10 -0.06 0.10 0.08 0.04 -0.03 -0.15 0.00 -0.12 17 1 0.00 -0.05 -0.00 -0.00 0.04 0.02 -0.04 -0.11 -0.02 18 8 -0.01 0.01 -0.01 0.03 -0.11 0.08 -0.01 -0.03 -0.00 19 1 -0.04 0.10 -0.02 -0.02 -0.03 0.07 -0.08 0.17 -0.02 20 1 0.15 0.01 -0.06 -0.20 -0.05 0.16 0.38 0.03 -0.07 21 6 -0.06 -0.00 0.04 -0.01 0.02 0.07 -0.05 0.01 0.15 22 6 0.08 -0.19 -0.02 -0.00 -0.04 -0.04 0.01 0.06 -0.08 23 6 0.01 -0.16 -0.02 -0.03 -0.02 -0.03 0.05 0.08 -0.04 24 6 -0.01 0.00 0.07 -0.01 0.01 0.06 -0.03 0.00 0.07 25 6 -0.01 0.16 -0.05 0.03 -0.00 -0.03 0.05 -0.08 -0.03 26 6 0.06 0.20 -0.05 0.02 -0.03 -0.05 0.01 -0.07 -0.07 27 1 0.16 0.16 0.33 -0.01 -0.02 0.28 -0.05 -0.04 0.32 28 1 -0.13 0.13 0.23 0.03 0.04 0.25 0.07 -0.02 0.36 29 7 -0.26 -0.01 -0.10 0.00 -0.00 -0.05 0.04 -0.00 -0.06 30 8 0.06 -0.29 0.04 -0.00 -0.01 0.01 -0.01 0.03 0.01 31 8 0.05 0.29 0.01 0.00 0.00 0.01 -0.01 -0.03 0.02 32 1 -0.09 -0.12 0.15 -0.11 0.02 0.14 0.08 0.06 0.35 33 1 0.18 -0.09 0.29 -0.05 -0.04 0.20 -0.05 0.09 0.31 34 1 0.10 0.03 0.11 -0.02 -0.13 -0.63 -0.17 0.02 0.05 35 1 0.08 0.03 -0.05 0.24 -0.18 0.28 -0.22 0.00 -0.01 43 44 45 A A A Frequencies -- 956.7133 969.7280 983.9674 Red. masses -- 1.4058 1.3482 1.4035 Frc consts -- 0.7581 0.7470 0.8006 IR Inten -- 2.7896 0.0830 3.5886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.00 0.00 -0.01 0.02 -0.03 -0.04 2 6 -0.02 -0.00 0.04 0.00 -0.00 0.01 -0.02 0.01 0.05 3 6 -0.01 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.01 -0.01 4 6 0.02 0.03 -0.10 -0.02 -0.03 0.08 -0.00 -0.00 0.01 5 6 -0.02 -0.02 0.07 0.01 0.02 -0.05 0.00 0.01 -0.00 6 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.03 0.06 -0.02 -0.03 0.08 0.01 -0.00 -0.01 8 6 0.01 0.02 -0.07 0.02 0.04 -0.10 -0.00 -0.01 0.01 9 1 -0.09 -0.15 0.41 -0.11 -0.20 0.56 0.02 0.02 -0.06 10 1 0.08 0.13 -0.35 0.08 0.16 -0.46 0.01 -0.02 0.03 11 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 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 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 16 1 0.07 0.14 -0.38 -0.06 -0.10 0.29 -0.01 -0.00 0.03 17 1 -0.11 -0.20 0.61 0.08 0.16 -0.49 0.01 0.02 -0.06 18 8 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 0.02 -0.07 -0.00 0.01 -0.01 0.01 0.05 -0.11 0.02 20 1 0.02 0.01 0.01 0.01 0.00 -0.00 -0.01 0.02 0.03 21 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.10 23 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.12 24 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.04 25 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.04 26 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 27 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.14 28 1 -0.03 -0.00 0.04 0.00 0.00 0.01 -0.06 0.01 0.26 29 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 30 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.01 -0.00 0.04 -0.00 0.00 0.01 -0.08 0.03 0.70 33 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.03 -0.57 34 1 0.07 0.03 0.02 -0.01 -0.00 -0.01 0.07 0.03 0.03 35 1 0.01 0.03 -0.09 0.01 -0.00 -0.00 -0.04 0.03 -0.08 46 47 48 A A A Frequencies -- 992.2449 1004.2121 1027.7869 Red. masses -- 1.3829 2.2558 2.6792 Frc consts -- 0.8022 1.3403 1.6675 IR Inten -- 2.1115 9.2548 2.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.04 -0.12 -0.17 0.01 0.01 -0.02 2 6 -0.01 -0.00 0.03 -0.06 0.11 0.17 -0.01 -0.03 0.03 3 6 -0.00 0.00 -0.01 -0.01 0.04 -0.05 0.03 -0.00 -0.00 4 6 -0.00 -0.00 0.01 -0.01 -0.03 0.02 -0.01 0.18 0.06 5 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.18 -0.07 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.03 -0.03 -0.01 -0.01 0.19 0.06 8 6 -0.00 -0.00 0.01 -0.01 -0.03 0.02 -0.04 -0.17 -0.07 9 1 0.01 0.01 -0.03 0.02 0.03 -0.14 0.20 -0.33 -0.09 10 1 0.00 -0.01 0.02 0.06 -0.03 0.06 0.34 0.34 0.19 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 14 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 16 1 -0.00 -0.00 0.01 -0.06 0.02 0.05 0.27 -0.39 -0.07 17 1 0.01 0.01 -0.04 0.02 0.03 -0.16 0.27 0.30 0.13 18 8 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.01 0.02 -0.00 19 1 0.03 -0.06 0.01 0.19 -0.44 0.08 0.03 -0.06 0.00 20 1 -0.01 0.00 0.03 0.03 0.12 0.10 -0.06 -0.01 0.03 21 6 0.00 -0.00 -0.00 0.00 -0.03 0.07 -0.00 0.00 0.01 22 6 0.01 -0.00 -0.05 0.01 0.03 -0.05 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.04 0.01 0.01 0.03 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 25 6 0.01 -0.01 -0.12 -0.03 0.01 0.03 0.00 0.00 0.00 26 6 -0.01 0.01 0.11 0.00 0.03 -0.05 0.00 -0.01 -0.00 27 1 0.09 -0.04 -0.61 -0.06 0.07 0.23 -0.00 -0.01 0.03 28 1 -0.11 0.02 0.67 -0.08 -0.04 -0.18 0.01 0.01 -0.01 29 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 -0.01 -0.21 0.09 -0.04 -0.13 -0.01 -0.00 -0.00 33 1 -0.04 0.02 0.27 -0.03 0.05 0.24 0.00 0.00 0.01 34 1 0.03 0.01 0.01 0.39 0.14 0.05 -0.02 -0.01 -0.03 35 1 -0.02 0.01 -0.04 -0.18 0.13 -0.39 0.05 -0.01 -0.02 49 50 51 A A A Frequencies -- 1036.8968 1048.3516 1059.0129 Red. masses -- 2.7678 4.5423 5.5515 Frc consts -- 1.7533 2.9413 3.6683 IR Inten -- 7.8834 52.9230 60.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.03 -0.09 0.14 0.01 0.05 -0.06 2 6 -0.00 0.01 -0.00 -0.02 0.29 -0.21 0.05 -0.17 0.11 3 6 -0.00 0.00 0.00 -0.07 0.01 0.05 0.01 0.00 -0.02 4 6 -0.00 0.00 0.00 -0.02 0.06 0.00 -0.05 0.06 0.01 5 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 6 6 0.00 0.00 0.00 0.08 0.01 0.02 0.20 -0.01 0.04 7 6 0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 -0.04 -0.02 8 6 -0.00 -0.00 -0.00 -0.06 -0.07 -0.07 -0.11 -0.05 -0.03 9 1 0.00 -0.01 0.00 -0.10 -0.12 0.07 -0.23 0.06 -0.08 10 1 0.01 0.01 0.00 0.14 0.01 0.01 -0.29 -0.17 -0.11 11 8 0.00 0.00 0.00 0.08 0.11 0.05 0.18 0.25 0.12 12 6 -0.00 -0.00 -0.00 -0.09 -0.12 -0.06 -0.21 -0.26 -0.13 13 1 -0.00 -0.00 -0.00 -0.06 -0.08 -0.05 -0.13 -0.17 -0.11 14 1 -0.00 -0.00 -0.00 -0.06 -0.08 -0.03 -0.13 -0.19 -0.07 15 1 -0.00 -0.00 -0.00 -0.06 -0.06 -0.03 -0.15 -0.15 -0.08 16 1 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.13 0.13 0.02 17 1 0.00 0.01 0.00 0.06 0.08 0.11 -0.13 0.03 -0.03 18 8 0.00 -0.01 0.00 0.06 -0.21 0.06 -0.03 0.11 -0.03 19 1 -0.00 0.00 0.00 -0.11 0.18 0.02 0.03 -0.03 -0.02 20 1 -0.00 0.01 -0.00 0.01 0.26 -0.22 0.06 -0.16 0.11 21 6 -0.02 0.00 -0.01 0.02 -0.05 -0.04 -0.01 0.03 0.02 22 6 0.04 -0.19 0.02 -0.01 0.04 0.01 0.01 -0.03 -0.00 23 6 0.02 0.20 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.04 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 25 6 0.03 -0.20 0.01 -0.02 0.02 -0.01 0.02 -0.01 0.00 26 6 0.03 0.19 -0.01 0.00 0.04 0.03 -0.00 -0.03 -0.01 27 1 -0.24 0.34 -0.05 0.04 0.03 -0.15 -0.02 -0.02 0.07 28 1 -0.28 -0.41 -0.02 -0.13 -0.03 0.02 0.09 0.03 -0.00 29 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.30 0.39 -0.05 0.15 -0.07 0.03 -0.10 0.04 -0.01 33 1 -0.22 -0.36 -0.03 -0.00 0.04 -0.05 0.01 -0.02 0.02 34 1 0.04 0.00 -0.01 0.37 0.07 0.14 -0.27 -0.05 -0.05 35 1 0.02 0.00 -0.01 -0.43 0.10 0.07 0.26 -0.06 -0.02 52 53 54 A A A Frequencies -- 1121.5059 1127.2899 1136.0378 Red. masses -- 3.3911 1.3348 1.3243 Frc consts -- 2.5130 0.9994 1.0070 IR Inten -- 57.7502 10.6092 1.9817 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.00 -0.02 0.01 -0.00 0.02 0.00 2 6 -0.00 0.01 -0.01 -0.01 0.03 -0.00 0.00 -0.04 0.00 3 6 -0.00 0.00 0.00 -0.02 0.03 0.01 -0.01 0.04 0.01 4 6 0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.06 -0.04 -0.00 5 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.06 -0.01 -0.02 6 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.02 0.03 0.01 7 6 0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.06 -0.04 -0.00 8 6 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 -0.06 -0.00 -0.01 9 1 -0.01 0.00 0.00 -0.16 0.08 -0.00 -0.37 0.20 -0.00 10 1 0.02 0.01 0.01 0.25 0.07 0.07 0.47 0.13 0.14 11 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 13 1 0.00 0.00 -0.00 -0.03 -0.00 -0.01 -0.05 -0.01 -0.03 14 1 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.06 -0.01 -0.00 15 1 0.00 0.00 0.00 0.03 0.04 0.02 0.05 0.08 0.04 16 1 0.00 -0.00 -0.00 -0.16 0.08 -0.00 -0.33 0.17 -0.01 17 1 0.01 0.00 0.01 0.18 0.04 0.05 0.37 0.09 0.09 18 8 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 19 1 0.00 -0.00 0.00 0.04 -0.11 0.02 -0.02 0.04 -0.01 20 1 -0.01 0.01 -0.01 0.09 0.08 -0.11 0.04 -0.07 0.02 21 6 -0.01 0.00 -0.00 0.01 0.05 -0.01 -0.00 -0.01 -0.00 22 6 -0.07 0.12 -0.02 0.07 -0.03 0.01 -0.04 0.00 -0.00 23 6 0.00 0.06 -0.00 -0.06 -0.03 -0.01 0.03 0.01 0.00 24 6 0.37 0.02 0.05 -0.01 0.02 -0.00 0.00 -0.01 0.00 25 6 0.01 -0.06 0.00 0.06 -0.02 0.01 -0.03 0.01 -0.00 26 6 -0.08 -0.12 -0.00 -0.06 -0.03 -0.00 0.03 0.00 0.00 27 1 -0.11 -0.11 -0.02 -0.33 0.12 -0.07 0.19 -0.08 0.04 28 1 -0.44 -0.37 -0.04 0.43 0.21 0.05 -0.21 -0.10 -0.03 29 7 -0.06 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 30 8 -0.03 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 8 -0.03 0.08 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 32 1 -0.52 0.36 -0.09 -0.43 0.17 -0.06 0.21 -0.09 0.03 33 1 -0.07 0.13 -0.01 0.33 0.13 0.03 -0.19 -0.09 -0.03 34 1 0.01 0.00 0.02 -0.11 -0.00 0.11 -0.06 -0.02 -0.03 35 1 0.01 0.00 -0.00 0.12 0.02 -0.10 0.08 -0.01 0.01 55 56 57 A A A Frequencies -- 1170.6323 1184.2669 1193.3569 Red. masses -- 1.2724 1.1806 1.2622 Frc consts -- 1.0273 0.9756 1.0591 IR Inten -- 0.8971 10.9878 66.4565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.02 0.03 -0.00 -0.00 -0.01 2 6 0.00 0.00 -0.00 -0.01 0.06 -0.00 0.04 -0.01 0.01 3 6 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.09 0.02 -0.01 4 6 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.03 0.02 5 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.03 0.01 6 6 0.00 0.00 -0.00 0.01 0.01 0.00 0.04 0.00 0.01 7 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 8 6 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.02 -0.05 -0.01 9 1 0.00 0.00 -0.00 0.13 -0.09 -0.01 0.40 -0.32 -0.03 10 1 0.00 0.00 -0.01 -0.09 -0.04 -0.03 -0.33 -0.17 -0.13 11 8 0.01 0.02 -0.06 -0.01 0.00 -0.00 -0.04 -0.01 -0.01 12 6 -0.03 -0.04 0.13 0.01 -0.00 0.00 0.01 0.02 0.01 13 1 0.37 0.55 0.08 -0.02 -0.00 -0.01 -0.01 0.00 0.00 14 1 -0.30 -0.44 -0.40 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 15 1 0.05 0.09 -0.26 0.01 0.02 0.01 -0.01 -0.04 -0.01 16 1 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.35 0.26 0.02 17 1 0.00 -0.00 0.00 -0.03 -0.01 0.00 0.50 0.23 0.16 18 8 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.01 0.00 -0.00 19 1 -0.00 0.00 -0.00 0.15 -0.39 0.06 -0.05 0.10 -0.02 20 1 0.00 0.00 -0.00 0.21 0.26 -0.35 0.08 -0.08 0.08 21 6 0.00 -0.00 -0.00 0.00 0.05 -0.02 0.01 -0.00 0.01 22 6 0.00 0.00 0.00 -0.03 -0.03 -0.00 0.01 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.15 -0.10 0.01 0.01 -0.00 0.01 28 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.02 -0.01 -0.00 29 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 0.09 -0.04 0.01 -0.03 0.01 -0.00 33 1 0.00 0.00 -0.00 -0.20 -0.14 -0.02 0.03 0.01 0.01 34 1 0.00 -0.00 -0.00 -0.40 -0.03 0.17 0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.47 0.00 -0.17 -0.04 -0.00 0.01 58 59 60 A A A Frequencies -- 1203.6875 1204.5113 1214.2997 Red. masses -- 1.4470 1.3352 2.2707 Frc consts -- 1.2352 1.1414 1.9727 IR Inten -- 9.3973 5.8248 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 0.02 2 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.09 0.01 -0.04 3 6 0.03 0.00 0.01 -0.00 0.00 -0.00 0.25 -0.08 0.03 4 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.08 0.03 0.03 5 6 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.12 -0.02 -0.03 6 6 -0.08 0.04 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 7 6 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 -0.05 0.06 0.01 8 6 0.04 0.00 0.01 -0.00 0.00 0.00 0.03 -0.00 0.00 9 1 0.13 -0.05 0.01 -0.01 0.01 -0.00 -0.15 0.13 0.01 10 1 -0.14 -0.04 -0.04 0.03 0.01 0.01 -0.41 -0.08 -0.11 11 8 -0.02 0.06 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 12 6 0.10 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 1 -0.38 -0.03 -0.18 -0.01 -0.00 -0.01 0.04 0.00 0.02 14 1 -0.41 -0.09 -0.02 -0.02 -0.00 -0.00 0.04 0.01 0.00 15 1 0.37 0.56 0.27 0.01 0.02 0.01 -0.05 -0.09 -0.04 16 1 0.10 -0.11 -0.02 0.04 -0.03 -0.00 -0.49 0.23 -0.02 17 1 0.08 0.00 0.01 -0.04 -0.02 -0.01 0.14 0.04 0.04 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 19 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.12 -0.27 0.06 20 1 -0.03 -0.02 0.02 0.02 0.02 -0.03 -0.35 0.19 -0.14 21 6 -0.01 -0.01 -0.00 0.04 0.00 0.01 -0.05 -0.01 -0.02 22 6 -0.00 0.00 0.00 0.07 0.02 0.01 0.00 0.01 0.00 23 6 0.00 0.00 0.00 -0.06 -0.00 -0.01 0.00 0.01 0.00 24 6 0.00 -0.00 0.00 -0.08 -0.00 -0.01 -0.01 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.06 -0.00 -0.01 0.01 -0.01 0.00 26 6 -0.01 0.00 -0.00 0.08 -0.02 0.01 -0.00 0.00 0.00 27 1 -0.02 0.01 -0.01 0.47 -0.22 0.09 0.07 -0.04 0.00 28 1 0.02 0.01 0.00 -0.42 -0.22 -0.05 0.00 -0.02 -0.00 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 8 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 31 8 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 32 1 0.01 -0.00 0.00 -0.41 0.19 -0.06 0.00 0.02 -0.00 33 1 0.01 0.01 -0.00 0.43 0.24 0.05 0.12 0.08 0.00 34 1 0.06 0.00 -0.03 -0.08 0.00 0.03 0.14 0.00 -0.06 35 1 -0.03 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.03 61 62 63 A A A Frequencies -- 1223.7195 1274.8784 1290.1545 Red. masses -- 2.6305 3.7458 1.5847 Frc consts -- 2.3209 3.5870 1.5541 IR Inten -- 4.9846 270.0934 50.1491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.04 -0.02 0.03 0.03 -0.05 0.05 0.06 2 6 -0.02 -0.00 -0.02 -0.03 -0.04 -0.02 -0.05 -0.06 -0.02 3 6 0.05 -0.01 0.00 0.04 0.11 0.04 0.02 0.09 0.02 4 6 0.02 0.00 0.01 -0.12 0.03 -0.01 0.01 -0.04 -0.01 5 6 -0.02 -0.01 -0.01 0.11 -0.10 -0.01 -0.01 -0.01 -0.01 6 6 0.00 -0.00 -0.00 0.30 0.05 0.08 -0.07 0.03 -0.01 7 6 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.04 -0.02 -0.01 8 6 0.00 0.00 0.00 -0.02 -0.10 -0.04 0.02 -0.02 0.00 9 1 -0.05 0.04 -0.00 -0.38 0.14 -0.03 0.23 -0.16 -0.01 10 1 -0.06 -0.01 -0.02 -0.07 -0.06 -0.03 0.09 0.04 0.03 11 8 -0.00 0.00 0.00 -0.21 -0.01 -0.05 0.06 -0.00 0.01 12 6 0.00 -0.00 -0.00 0.10 0.05 0.04 -0.04 -0.01 -0.01 13 1 -0.01 -0.00 -0.00 -0.27 -0.03 -0.07 0.10 0.01 0.03 14 1 -0.01 -0.00 -0.00 -0.27 -0.04 -0.06 0.10 0.02 0.02 15 1 0.01 0.01 0.00 0.06 -0.00 0.01 -0.05 -0.05 -0.03 16 1 -0.08 0.03 -0.01 -0.22 0.13 -0.00 -0.07 0.03 -0.01 17 1 -0.01 -0.00 -0.01 -0.41 -0.09 -0.10 -0.06 -0.07 -0.04 18 8 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 0.03 0.02 19 1 0.03 -0.07 0.01 0.04 -0.12 0.02 0.11 -0.27 0.05 20 1 -0.08 0.03 -0.02 0.22 -0.11 -0.08 0.58 -0.15 -0.24 21 6 0.32 0.01 0.06 0.01 -0.03 -0.01 0.03 -0.06 -0.01 22 6 0.03 -0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.00 23 6 -0.06 -0.08 -0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 24 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 25 6 -0.07 0.07 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 26 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 27 1 -0.39 0.25 -0.08 -0.06 0.04 -0.02 -0.12 0.08 -0.04 28 1 -0.19 0.01 -0.02 -0.03 -0.02 -0.00 -0.08 -0.04 -0.01 29 7 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 8 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.18 -0.02 -0.02 0.02 -0.01 0.00 0.05 -0.03 0.00 33 1 -0.41 -0.29 -0.04 0.04 0.04 -0.01 0.07 0.06 -0.01 34 1 -0.36 -0.03 0.05 0.23 -0.00 -0.17 0.39 -0.01 -0.33 35 1 -0.38 0.00 0.07 -0.01 -0.01 0.07 0.00 -0.01 0.11 64 65 66 A A A Frequencies -- 1300.6686 1333.3983 1335.8613 Red. masses -- 1.5357 2.7056 1.3958 Frc consts -- 1.5307 2.8342 1.4676 IR Inten -- 82.7648 31.7190 0.2689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.02 0.10 -0.01 -0.05 -0.07 0.01 0.03 2 6 -0.09 0.05 0.05 -0.03 0.00 -0.06 0.04 -0.00 0.04 3 6 0.08 0.07 0.02 0.03 0.11 0.06 -0.02 -0.06 -0.03 4 6 0.00 -0.02 -0.00 -0.09 -0.08 -0.04 -0.04 -0.01 -0.01 5 6 -0.01 -0.03 -0.01 0.05 -0.07 -0.02 -0.01 0.01 0.00 6 6 -0.02 0.03 0.01 -0.05 0.21 0.07 0.00 0.08 0.03 7 6 -0.04 -0.00 -0.01 -0.09 -0.05 -0.04 0.02 0.00 0.01 8 6 0.03 -0.03 -0.00 0.11 -0.08 -0.01 0.03 -0.02 0.00 9 1 0.05 -0.04 -0.01 -0.21 0.13 0.02 -0.34 0.24 0.01 10 1 -0.04 -0.00 -0.01 -0.17 -0.09 -0.06 -0.27 -0.13 -0.10 11 8 0.02 -0.01 0.00 0.06 -0.03 0.00 0.00 -0.02 -0.01 12 6 -0.01 0.00 -0.00 -0.05 0.01 -0.00 -0.01 0.01 0.00 13 1 0.04 0.01 0.01 0.14 0.01 0.06 0.04 -0.01 0.02 14 1 0.04 0.01 0.01 0.15 0.02 0.01 0.05 0.00 -0.01 15 1 -0.03 -0.04 -0.02 -0.08 -0.08 -0.05 -0.02 -0.00 -0.00 16 1 -0.11 0.03 -0.01 0.13 -0.14 -0.02 0.32 -0.21 -0.01 17 1 -0.11 -0.07 -0.05 0.31 0.08 0.07 0.37 0.16 0.12 18 8 0.04 -0.03 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.01 19 1 -0.23 0.56 -0.10 0.05 -0.14 0.02 -0.03 0.07 -0.02 20 1 0.06 -0.21 0.29 -0.12 -0.18 0.20 -0.03 0.17 -0.13 21 6 0.03 0.05 -0.02 -0.03 0.03 0.02 0.02 -0.06 -0.01 22 6 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 23 6 0.01 -0.02 0.00 0.03 0.00 0.00 -0.04 0.01 -0.01 24 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 25 6 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.00 26 6 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 27 1 0.05 -0.04 -0.01 0.12 -0.06 0.03 -0.19 0.09 -0.04 28 1 0.04 0.03 -0.00 0.11 0.06 0.01 -0.17 -0.11 -0.02 29 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 -0.08 0.03 -0.02 -0.07 0.05 -0.01 0.15 -0.10 0.02 33 1 -0.09 -0.07 -0.02 -0.06 -0.04 0.01 0.14 0.08 0.00 34 1 0.10 -0.02 -0.04 -0.32 0.02 0.26 0.16 -0.02 -0.16 35 1 0.44 0.08 -0.40 -0.39 -0.05 0.24 0.29 0.02 -0.17 67 68 69 A A A Frequencies -- 1342.0947 1354.3113 1365.0626 Red. masses -- 1.3852 3.6087 12.8564 Frc consts -- 1.4700 3.8998 14.1148 IR Inten -- 8.3589 21.0883 459.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.02 -0.03 -0.02 0.03 0.00 -0.00 0.00 2 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 0.01 0.01 -0.01 3 6 0.01 0.04 0.02 -0.02 -0.04 -0.02 0.00 0.00 0.00 4 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 6 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 6 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 7 6 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 9 1 0.11 -0.07 -0.00 -0.13 0.08 0.01 0.01 -0.00 0.00 10 1 0.09 0.04 0.03 -0.12 -0.05 -0.04 0.01 0.01 0.01 11 8 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 15 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 16 1 -0.12 0.07 0.00 0.15 -0.09 -0.00 0.02 -0.02 -0.00 17 1 -0.11 -0.05 -0.04 0.13 0.06 0.04 -0.00 -0.01 -0.00 18 8 0.01 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.01 0.00 19 1 -0.02 0.05 -0.01 0.06 -0.15 0.03 0.03 -0.06 0.01 20 1 -0.08 -0.07 0.12 0.23 -0.08 -0.08 -0.04 -0.09 0.13 21 6 -0.01 -0.02 0.01 0.00 0.22 -0.02 0.01 -0.03 0.00 22 6 -0.03 -0.05 -0.00 -0.15 -0.10 -0.01 0.02 0.01 0.00 23 6 -0.03 0.00 -0.00 0.16 -0.09 0.03 -0.00 0.01 -0.00 24 6 -0.00 0.14 -0.01 -0.01 0.19 -0.01 -0.15 -0.03 -0.02 25 6 0.04 -0.00 0.00 -0.16 -0.09 -0.02 0.06 0.02 0.01 26 6 0.03 -0.04 0.01 0.16 -0.09 0.03 -0.04 0.01 -0.01 27 1 -0.39 0.18 -0.07 -0.13 0.07 -0.03 0.12 -0.07 0.02 28 1 -0.34 -0.24 -0.03 0.11 0.08 0.01 -0.14 -0.11 -0.01 29 7 -0.00 0.00 -0.00 0.03 0.02 0.00 0.68 0.02 0.09 30 8 -0.01 -0.01 -0.00 -0.03 -0.03 -0.00 -0.25 -0.34 -0.02 31 8 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.27 0.32 -0.05 32 1 0.37 -0.22 0.06 -0.14 0.08 -0.03 -0.08 0.06 -0.01 33 1 0.40 0.22 0.05 0.13 0.07 0.01 0.09 0.06 0.01 34 1 -0.27 -0.01 0.17 0.56 0.04 -0.25 -0.10 -0.04 -0.01 35 1 0.00 -0.02 0.02 -0.32 0.03 0.10 0.09 0.04 -0.10 70 71 72 A A A Frequencies -- 1386.0969 1390.8779 1449.3551 Red. masses -- 1.4667 1.4894 2.7852 Frc consts -- 1.6603 1.6976 3.4471 IR Inten -- 2.0954 26.7070 0.1464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.08 -0.02 0.04 -0.00 -0.04 0.01 2 6 0.06 -0.07 0.07 0.12 0.03 -0.10 0.00 -0.01 -0.00 3 6 -0.01 0.06 0.02 -0.02 0.01 0.02 -0.00 -0.01 -0.00 4 6 -0.04 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 5 6 0.07 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.00 0.00 6 6 -0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 7 6 -0.08 -0.03 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 -0.00 8 6 0.04 0.00 0.01 0.02 0.01 0.00 0.01 0.00 0.00 9 1 0.13 -0.05 0.00 0.05 -0.02 0.02 -0.01 0.02 0.00 10 1 0.23 0.10 0.08 0.12 0.06 0.04 0.02 0.02 0.01 11 8 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 15 1 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 16 1 -0.19 0.14 0.01 -0.06 0.05 0.01 -0.01 0.02 0.00 17 1 -0.02 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.02 0.01 18 8 0.00 -0.03 -0.02 -0.03 0.03 0.03 -0.00 0.00 0.00 19 1 -0.08 0.18 -0.04 0.19 -0.44 0.09 0.01 -0.02 0.00 20 1 -0.50 0.57 -0.38 -0.44 -0.22 0.49 0.03 0.00 -0.04 21 6 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.19 -0.01 22 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.15 -0.03 0.02 23 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.14 -0.04 -0.02 24 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.01 25 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.14 -0.04 0.02 26 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.15 -0.05 -0.02 27 1 -0.02 0.02 0.00 0.00 -0.00 -0.01 0.34 -0.33 0.07 28 1 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.20 -0.27 -0.01 29 7 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.04 -0.00 30 8 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 31 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 32 1 -0.03 0.02 -0.00 -0.01 0.01 -0.00 0.21 -0.26 0.04 33 1 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.32 -0.34 -0.02 34 1 0.19 0.02 -0.11 0.15 -0.06 -0.18 0.29 0.01 -0.09 35 1 -0.01 -0.02 0.04 0.23 0.09 -0.27 -0.26 0.04 0.02 73 74 75 A A A Frequencies -- 1455.4198 1475.8831 1481.3840 Red. masses -- 2.6152 1.1801 1.1143 Frc consts -- 3.2639 1.5145 1.4408 IR Inten -- 3.2209 8.0707 4.7514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.07 -0.00 -0.06 2 6 0.05 -0.05 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 3 6 -0.01 0.15 0.05 -0.02 -0.01 -0.01 -0.00 0.00 0.00 4 6 0.15 -0.04 0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 5 6 -0.14 -0.01 -0.03 0.04 -0.02 0.00 -0.01 0.00 -0.00 6 6 0.02 0.13 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 7 6 0.16 -0.04 0.02 0.02 0.02 0.01 0.00 -0.00 0.00 8 6 -0.14 -0.02 -0.04 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 9 1 0.21 -0.28 -0.05 -0.08 0.04 -0.00 0.01 -0.00 -0.00 10 1 -0.26 -0.24 -0.14 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 11 8 -0.01 -0.04 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.02 0.01 -0.00 -0.06 -0.07 -0.04 0.01 0.01 0.00 13 1 0.12 -0.05 0.06 0.42 0.35 0.01 -0.04 -0.04 0.00 14 1 0.14 -0.02 -0.03 0.35 0.23 0.35 -0.03 -0.03 -0.04 15 1 0.02 0.11 0.04 0.18 0.50 0.21 -0.02 -0.05 -0.02 16 1 0.21 -0.27 -0.05 -0.14 0.10 0.01 0.01 -0.01 -0.00 17 1 -0.33 -0.25 -0.14 -0.06 0.00 -0.01 -0.01 -0.01 -0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 20 1 -0.42 0.19 -0.04 0.02 -0.02 0.01 -0.04 -0.04 0.06 21 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 22 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 24 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 29 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 33 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 34 1 0.05 -0.02 -0.07 0.03 0.04 0.05 0.32 0.43 0.47 35 1 -0.03 0.03 -0.03 0.04 -0.05 0.04 0.33 -0.45 0.40 76 77 78 A A A Frequencies -- 1494.5029 1504.5373 1529.2207 Red. masses -- 1.0459 1.0567 2.3060 Frc consts -- 1.3764 1.4093 3.1772 IR Inten -- 9.0567 34.5879 13.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 10 1 0.00 0.00 -0.00 -0.04 -0.02 -0.02 -0.00 0.00 0.00 11 8 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 12 6 0.01 0.02 -0.05 0.04 -0.04 -0.01 0.00 -0.00 -0.00 13 1 0.46 -0.08 0.15 -0.18 0.57 -0.23 -0.00 0.00 -0.00 14 1 -0.49 0.02 -0.02 -0.33 0.33 0.45 -0.00 0.00 0.00 15 1 -0.13 -0.23 0.67 -0.12 -0.36 -0.14 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.04 -0.03 -0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.14 0.00 0.02 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.10 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.10 -0.02 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.14 0.01 0.02 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.11 -0.01 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.10 -0.01 27 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.44 -0.16 0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.21 0.04 29 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.42 -0.18 0.06 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.42 0.19 0.04 34 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.03 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.03 79 80 81 A A A Frequencies -- 1546.0975 1559.2791 1614.4323 Red. masses -- 2.4167 11.8263 6.2550 Frc consts -- 3.4036 16.9414 9.6054 IR Inten -- 127.2792 235.3180 12.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 2 6 -0.03 0.00 -0.00 0.00 0.01 0.00 -0.01 0.04 0.01 3 6 0.15 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.32 -0.11 4 6 -0.09 -0.07 -0.04 0.00 -0.00 -0.00 0.09 0.18 0.08 5 6 -0.09 0.09 0.01 0.00 0.00 0.00 0.11 -0.23 -0.06 6 6 0.17 -0.00 0.03 -0.00 -0.00 -0.00 -0.02 0.35 0.12 7 6 -0.09 -0.09 -0.05 0.00 0.00 0.00 -0.05 -0.18 -0.07 8 6 -0.09 0.10 0.02 0.00 -0.00 -0.00 -0.13 0.22 0.05 9 1 0.40 -0.22 -0.00 -0.01 0.00 -0.00 0.36 -0.11 0.03 10 1 0.39 0.10 0.11 -0.01 -0.00 -0.00 0.21 -0.09 0.01 11 8 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.01 12 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.12 0.14 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 14 1 0.09 0.09 0.13 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 15 1 0.04 0.13 0.05 0.00 -0.00 -0.00 -0.05 -0.08 -0.04 16 1 0.41 -0.23 0.00 -0.00 0.00 0.00 -0.38 0.08 -0.05 17 1 0.39 0.11 0.11 -0.00 -0.00 0.00 -0.30 0.04 -0.04 18 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 19 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 1 -0.03 -0.01 0.01 -0.00 0.00 0.01 0.25 -0.09 0.02 21 6 0.00 -0.00 -0.00 0.00 -0.25 0.01 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.03 0.13 -0.00 0.01 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.10 -0.10 0.02 -0.01 0.00 -0.00 24 6 0.00 0.00 0.00 -0.01 0.10 -0.01 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.09 -0.10 -0.01 -0.01 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.03 0.13 -0.01 0.01 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.12 0.06 0.02 -0.00 0.01 -0.00 28 1 0.00 0.00 0.00 0.16 0.07 0.02 0.01 0.01 0.00 29 7 -0.00 0.00 -0.00 -0.02 0.69 -0.03 0.00 0.00 -0.00 30 8 0.00 -0.00 0.00 -0.13 -0.29 -0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 0.15 -0.28 0.03 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.18 0.06 -0.03 0.01 -0.01 0.00 33 1 -0.00 -0.00 0.00 -0.15 0.03 -0.02 -0.00 -0.01 0.00 34 1 0.01 0.02 0.03 -0.20 -0.03 0.02 -0.01 -0.00 -0.00 35 1 0.02 -0.02 0.01 0.16 -0.01 -0.03 0.01 0.01 -0.02 82 83 84 A A A Frequencies -- 1636.2609 1637.9599 1648.9397 Red. masses -- 6.0548 6.7957 5.6164 Frc consts -- 9.5512 10.7422 8.9974 IR Inten -- 46.8992 40.4587 75.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.02 0.03 -0.01 -0.01 -0.00 0.00 2 6 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.01 3 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.20 0.02 0.04 4 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.29 -0.07 -0.08 5 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.24 -0.06 0.03 6 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.19 -0.02 -0.04 7 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.29 0.05 0.08 8 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.27 0.09 -0.02 9 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.25 -0.28 -0.05 10 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.28 -0.20 -0.13 11 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.07 0.01 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.04 -0.07 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.02 16 1 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.19 0.24 0.04 17 1 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.36 0.19 0.13 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 20 1 -0.02 -0.01 0.02 0.01 0.01 -0.00 -0.06 -0.01 0.02 21 6 -0.19 -0.15 -0.02 0.14 -0.23 0.03 0.01 0.00 0.00 22 6 0.30 0.18 0.03 -0.10 0.10 -0.02 -0.01 -0.01 -0.00 23 6 -0.18 -0.07 -0.02 0.24 -0.22 0.04 0.01 0.00 0.00 24 6 0.10 0.22 0.00 -0.09 0.35 -0.03 -0.00 -0.00 -0.00 25 6 -0.27 -0.18 -0.03 0.10 -0.15 0.02 0.01 0.00 0.00 26 6 0.21 0.03 0.03 -0.26 0.19 -0.04 -0.01 0.00 -0.00 27 1 -0.14 0.23 -0.03 0.45 -0.19 0.08 0.01 -0.01 0.00 28 1 0.32 0.19 0.03 0.09 -0.18 0.02 -0.01 -0.01 -0.00 29 7 0.04 -0.12 0.01 -0.02 -0.19 0.01 -0.00 0.00 -0.00 30 8 -0.00 0.02 -0.00 0.03 0.07 -0.00 0.00 -0.00 0.00 31 8 -0.03 0.06 -0.01 -0.01 0.05 -0.00 0.00 -0.00 0.00 32 1 0.05 -0.22 0.02 -0.36 0.09 -0.05 -0.00 0.01 -0.00 33 1 -0.43 -0.28 -0.04 -0.07 0.13 -0.02 0.01 0.01 0.00 34 1 -0.08 -0.03 -0.01 -0.15 -0.01 0.02 0.01 0.00 0.00 35 1 0.09 0.02 -0.03 0.11 -0.02 -0.00 0.01 -0.01 -0.00 85 86 87 A A A Frequencies -- 2984.8455 3007.2970 3042.9059 Red. masses -- 1.0838 1.0343 1.0605 Frc consts -- 5.6890 5.5115 5.7853 IR Inten -- 25.4800 55.0776 19.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.06 2 6 -0.03 -0.06 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -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 1 -0.01 -0.01 -0.01 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 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.20 0.17 0.62 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.53 -0.42 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.27 -0.12 0.01 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 18 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.32 0.71 0.60 -0.00 -0.00 -0.00 0.03 0.06 0.05 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 34 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.17 -0.49 0.27 35 1 -0.03 -0.09 -0.06 -0.00 0.00 -0.00 0.21 0.64 0.44 88 89 90 A A A Frequencies -- 3065.0775 3087.5191 3132.7421 Red. masses -- 1.1064 1.1031 1.0994 Frc consts -- 6.1240 6.1956 6.3570 IR Inten -- 33.0209 8.7704 20.8695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 -0.09 0.01 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 1 -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 0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.02 0.03 -0.09 -0.00 -0.00 -0.00 -0.08 0.05 0.00 13 1 -0.22 0.19 0.64 -0.00 0.00 0.00 0.05 -0.04 -0.19 14 1 0.01 -0.56 0.42 -0.00 0.00 -0.00 -0.01 -0.15 0.13 15 1 0.01 0.01 -0.02 0.00 -0.00 0.00 0.88 -0.38 0.04 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 17 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.02 0.05 0.05 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.24 0.67 -0.39 -0.00 0.00 -0.00 35 1 0.00 0.00 0.00 0.15 0.45 0.33 -0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 3152.9135 3165.9727 3172.7217 Red. masses -- 1.0886 1.0899 1.0886 Frc consts -- 6.3760 6.4364 6.4564 IR Inten -- 10.9893 8.5532 4.6571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.07 -0.02 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.04 -0.06 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.52 0.73 0.37 0.00 0.01 0.00 0.02 0.02 0.01 10 1 0.09 -0.19 -0.05 0.00 -0.00 -0.00 -0.02 0.03 0.01 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 16 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.13 -0.19 -0.09 17 1 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.41 0.85 0.21 18 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 0.04 -0.07 0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 29 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.06 -0.11 -0.00 -0.00 -0.00 -0.00 33 1 0.01 -0.01 0.00 -0.51 0.84 -0.12 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 94 95 96 A A A Frequencies -- 3188.8984 3191.7779 3203.7995 Red. masses -- 1.0926 1.0901 1.0913 Frc consts -- 6.5463 6.5428 6.5995 IR Inten -- 4.6709 2.5998 7.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.04 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.12 0.16 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.43 0.84 0.22 -0.00 0.00 0.00 -0.00 0.01 0.00 11 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 14 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 16 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.51 0.74 0.35 17 1 0.02 -0.04 -0.01 -0.00 0.00 0.00 -0.10 0.21 0.05 18 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.04 -0.07 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.46 0.86 0.01 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.11 -0.19 0.02 0.00 -0.00 0.00 29 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3219.6947 3220.1915 3820.0964 Red. masses -- 1.0921 1.0929 1.0664 Frc consts -- 6.6705 6.6772 9.1686 IR Inten -- 1.3187 2.2250 32.1023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 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 1 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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.05 19 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.49 -0.11 0.86 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.04 -0.07 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.01 -0.01 0.00 0.04 -0.07 0.01 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 27 1 0.01 0.01 0.00 0.11 0.19 0.00 0.00 0.00 -0.00 28 1 -0.09 0.14 -0.02 -0.51 0.81 -0.11 0.00 -0.00 -0.00 29 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.47 0.85 0.01 -0.08 -0.14 -0.00 0.00 0.00 -0.00 33 1 -0.06 0.10 -0.01 0.02 -0.03 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 7 and mass 14.00307 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 273.10011 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1189.529141 17996.329237 18624.189293 X 0.999994 0.002594 0.002295 Y -0.002646 0.999738 0.022723 Z -0.002236 -0.022729 0.999739 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07281 0.00481 0.00465 Rotational constants (GHZ): 1.51719 0.10028 0.09690 Zero-point vibrational energy 725962.5 (Joules/Mol) 173.50919 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.01 37.68 44.35 66.29 84.75 (Kelvin) 94.76 143.90 207.35 227.51 254.49 316.20 345.67 398.38 413.17 431.54 458.36 527.52 535.17 606.70 613.34 616.77 649.25 721.15 766.70 786.08 791.25 827.11 932.76 936.42 943.81 1027.34 1075.13 1097.89 1125.12 1180.97 1186.23 1212.64 1217.91 1229.10 1254.64 1276.83 1295.11 1376.50 1395.22 1415.71 1427.62 1444.84 1478.76 1491.86 1508.34 1523.68 1613.60 1621.92 1634.50 1684.28 1703.90 1716.97 1731.84 1733.02 1747.11 1760.66 1834.27 1856.24 1871.37 1918.46 1922.01 1930.97 1948.55 1964.02 1994.28 2001.16 2085.30 2094.02 2123.47 2131.38 2150.26 2164.69 2200.21 2224.49 2243.45 2322.81 2354.21 2356.66 2372.46 4294.53 4326.83 4378.06 4409.96 4442.25 4507.32 4536.34 4555.13 4564.84 4588.11 4592.26 4609.55 4632.42 4633.14 5496.27 Zero-point correction= 0.276505 (Hartree/Particle) Thermal correction to Energy= 0.294542 Thermal correction to Enthalpy= 0.295486 Thermal correction to Gibbs Free Energy= 0.227250 Sum of electronic and zero-point Energies= -936.181039 Sum of electronic and thermal Energies= -936.163001 Sum of electronic and thermal Enthalpies= -936.162057 Sum of electronic and thermal Free Energies= -936.230294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 184.828 68.186 143.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.713 Rotational 0.889 2.981 34.343 Vibrational 183.050 62.225 66.559 Vibration 1 0.593 1.986 6.760 Vibration 2 0.593 1.985 6.099 Vibration 3 0.594 1.984 5.776 Vibration 4 0.595 1.979 4.979 Vibration 5 0.596 1.974 4.494 Vibration 6 0.597 1.971 4.273 Vibration 7 0.604 1.949 3.454 Vibration 8 0.616 1.909 2.749 Vibration 9 0.621 1.894 2.572 Vibration 10 0.628 1.871 2.361 Vibration 11 0.647 1.811 1.961 Vibration 12 0.657 1.779 1.801 Vibration 13 0.678 1.716 1.553 Vibration 14 0.684 1.698 1.491 Vibration 15 0.692 1.674 1.417 Vibration 16 0.705 1.638 1.317 Vibration 17 0.740 1.541 1.094 Vibration 18 0.744 1.530 1.072 Vibration 19 0.784 1.423 0.886 Vibration 20 0.788 1.413 0.871 Vibration 21 0.790 1.408 0.863 Vibration 22 0.810 1.358 0.792 Vibration 23 0.857 1.247 0.655 Vibration 24 0.888 1.177 0.581 Vibration 25 0.902 1.148 0.552 Vibration 26 0.905 1.140 0.544 Vibration 27 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.296843-104 -104.527473 -240.683401 Total V=0 0.452539D+23 22.655656 52.166576 Vib (Bot) 0.234113-119 -119.630574 -275.459575 Vib (Bot) 1 0.110343D+02 1.042745 2.401009 Vib (Bot) 2 0.790786D+01 0.898059 2.067857 Vib (Bot) 3 0.671720D+01 0.827188 1.904672 Vib (Bot) 4 0.448829D+01 0.652081 1.501472 Vib (Bot) 5 0.350613D+01 0.544828 1.254513 Vib (Bot) 6 0.313316D+01 0.495983 1.142042 Vib (Bot) 7 0.205190D+01 0.312155 0.718764 Vib (Bot) 8 0.140934D+01 0.149016 0.343123 Vib (Bot) 9 0.127925D+01 0.106954 0.246270 Vib (Bot) 10 0.113673D+01 0.055658 0.128156 Vib (Bot) 11 0.900146D+00 -0.045687 -0.105198 Vib (Bot) 12 0.816059D+00 -0.088279 -0.203269 Vib (Bot) 13 0.695491D+00 -0.157708 -0.363137 Vib (Bot) 14 0.666947D+00 -0.175909 -0.405044 Vib (Bot) 15 0.634088D+00 -0.197850 -0.455567 Vib (Bot) 16 0.590575D+00 -0.228725 -0.526659 Vib (Bot) 17 0.497685D+00 -0.303045 -0.697788 Vib (Bot) 18 0.488794D+00 -0.310875 -0.715815 Vib (Bot) 19 0.415868D+00 -0.381044 -0.877387 Vib (Bot) 20 0.409905D+00 -0.387317 -0.891829 Vib (Bot) 21 0.406874D+00 -0.390540 -0.899252 Vib (Bot) 22 0.379636D+00 -0.420632 -0.968541 Vib (Bot) 23 0.327549D+00 -0.484724 -1.116118 Vib (Bot) 24 0.299311D+00 -0.523878 -1.206274 Vib (Bot) 25 0.288242D+00 -0.540243 -1.243955 Vib (Bot) 26 0.285375D+00 -0.544584 -1.253950 Vib (Bot) 27 0.266431D+00 -0.574415 -1.322639 Vib (V=0) 0.356907D+08 7.552555 17.390402 Vib (V=0) 1 0.115456D+02 1.062418 2.446307 Vib (V=0) 2 0.842365D+01 0.925500 2.131043 Vib (V=0) 3 0.723579D+01 0.859486 1.979039 Vib (V=0) 4 0.501605D+01 0.700362 1.612643 Vib (V=0) 5 0.404160D+01 0.606553 1.396641 Vib (V=0) 6 0.367281D+01 0.564998 1.300956 Vib (V=0) 7 0.261194D+01 0.416963 0.960092 Vib (V=0) 8 0.199541D+01 0.300032 0.690848 Vib (V=0) 9 0.187349D+01 0.272651 0.627802 Vib (V=0) 10 0.174184D+01 0.241007 0.554940 Vib (V=0) 11 0.152969D+01 0.184604 0.425065 Vib (V=0) 12 0.145705D+01 0.163476 0.376416 Vib (V=0) 13 0.135657D+01 0.132441 0.304958 Vib (V=0) 14 0.133356D+01 0.125012 0.287850 Vib (V=0) 15 0.130751D+01 0.116444 0.268122 Vib (V=0) 16 0.127381D+01 0.105104 0.242011 Vib (V=0) 17 0.120547D+01 0.081157 0.186871 Vib (V=0) 18 0.119923D+01 0.078902 0.181678 Vib (V=0) 19 0.115034D+01 0.060827 0.140060 Vib (V=0) 20 0.114655D+01 0.059392 0.136754 Vib (V=0) 21 0.114463D+01 0.058665 0.135080 Vib (V=0) 22 0.112779D+01 0.052229 0.120262 Vib (V=0) 23 0.109774D+01 0.040498 0.093250 Vib (V=0) 24 0.108274D+01 0.034524 0.079496 Vib (V=0) 25 0.107713D+01 0.032270 0.074304 Vib (V=0) 26 0.107571D+01 0.031694 0.072979 Vib (V=0) 27 0.106656D+01 0.027984 0.064435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.177393D+09 8.248937 18.993879 Rotational 0.714766D+07 6.854164 15.782295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000343 0.000001511 0.000000962 2 6 0.000000183 -0.000001328 -0.000000133 3 6 -0.000001673 -0.000001285 -0.000003395 4 6 0.000001381 -0.000000325 0.000000237 5 6 -0.000002955 0.000001045 0.000000268 6 6 0.000001488 -0.000002658 -0.000001566 7 6 -0.000001070 0.000000673 -0.000001208 8 6 0.000001779 -0.000000784 0.000001831 9 1 0.000000395 0.000000263 -0.000001155 10 1 0.000000312 -0.000000088 -0.000000068 11 8 -0.000003346 0.000001216 0.000004226 12 6 0.000001695 -0.000000714 -0.000002960 13 1 -0.000001048 0.000000379 0.000000742 14 1 -0.000000123 -0.000000117 0.000000812 15 1 0.000000615 0.000000560 -0.000000065 16 1 -0.000000283 0.000000262 0.000000287 17 1 -0.000000213 0.000000854 -0.000000364 18 8 -0.000001403 0.000002120 0.000001258 19 1 0.000000300 0.000000948 0.000000271 20 1 0.000001114 -0.000001223 -0.000001710 21 6 -0.000000807 -0.000000394 0.000002528 22 6 -0.000000257 0.000000530 -0.000000212 23 6 0.000002027 0.000000752 -0.000000049 24 6 0.000000873 0.000000240 0.000000055 25 6 0.000002318 0.000000189 0.000000090 26 6 -0.000001165 -0.000000752 -0.000000094 27 1 0.000000644 0.000000544 0.000000084 28 1 0.000000077 -0.000000532 0.000000160 29 7 0.000002399 0.000000159 0.000002987 30 8 -0.000002950 0.000001787 -0.000001670 31 8 -0.000001623 -0.000002737 -0.000001949 32 1 0.000000113 0.000000236 -0.000000290 33 1 0.000000613 0.000000110 -0.000000276 34 1 0.000000570 -0.000001572 0.000000034 35 1 0.000000362 0.000000128 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005619 RMS 0.000001016 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 --- 0.00122 0.00154 0.00283 0.00313 0.00381 Eigenvalues --- 0.00410 0.01296 0.01520 0.01588 0.01721 Eigenvalues --- 0.01736 0.01767 0.01771 0.01957 0.01994 Eigenvalues --- 0.02094 0.02183 0.02268 0.02446 0.02528 Eigenvalues --- 0.02746 0.02765 0.02835 0.02853 0.03119 Eigenvalues --- 0.04209 0.04353 0.04945 0.06467 0.07297 Eigenvalues --- 0.07868 0.08622 0.08696 0.10856 0.10957 Eigenvalues --- 0.11167 0.11361 0.11442 0.11741 0.11869 Eigenvalues --- 0.11908 0.12605 0.12639 0.12938 0.15457 Eigenvalues --- 0.16598 0.17225 0.17551 0.17852 0.17895 Eigenvalues --- 0.18302 0.18718 0.19210 0.19371 0.19404 Eigenvalues --- 0.19527 0.20091 0.20495 0.22009 0.22526 Eigenvalues --- 0.24125 0.26467 0.27142 0.27973 0.28837 Eigenvalues --- 0.30776 0.31049 0.32351 0.32546 0.32822 Eigenvalues --- 0.33142 0.33778 0.33941 0.34208 0.35063 Eigenvalues --- 0.35373 0.35461 0.35668 0.35992 0.36080 Eigenvalues --- 0.36191 0.36293 0.37041 0.37474 0.38743 Eigenvalues --- 0.38949 0.40920 0.41475 0.43889 0.44976 Eigenvalues --- 0.45949 0.45993 0.46308 0.48837 0.50940 Eigenvalues --- 0.52517 0.52686 0.56105 0.75121 Angle between quadratic step and forces= 71.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015973 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91215 -0.00000 0.00000 -0.00001 -0.00001 2.91214 R2 2.85075 -0.00000 0.00000 -0.00001 -0.00001 2.85074 R3 2.06312 0.00000 0.00000 0.00001 0.00001 2.06312 R4 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R5 2.86277 -0.00000 0.00000 -0.00001 -0.00001 2.86276 R6 2.70434 0.00000 0.00000 0.00001 0.00001 2.70435 R7 2.07436 -0.00000 0.00000 -0.00000 -0.00000 2.07436 R8 2.63104 -0.00000 0.00000 0.00000 0.00000 2.63104 R9 2.64138 0.00000 0.00000 0.00000 0.00000 2.64138 R10 2.63161 -0.00000 0.00000 -0.00001 -0.00001 2.63160 R11 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R12 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R13 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R14 2.64022 -0.00000 0.00000 -0.00000 -0.00000 2.64022 R15 2.57505 -0.00000 0.00000 -0.00000 -0.00000 2.57505 R16 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R17 2.04621 0.00000 0.00000 0.00000 0.00000 2.04621 R18 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R19 2.68524 0.00000 0.00000 0.00000 0.00000 2.68524 R20 2.06755 -0.00000 0.00000 -0.00000 -0.00000 2.06754 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R23 1.82190 0.00000 0.00000 0.00000 0.00000 1.82190 R24 2.64222 -0.00000 0.00000 -0.00000 -0.00000 2.64222 R25 2.64306 -0.00000 0.00000 -0.00000 -0.00000 2.64306 R26 2.62159 -0.00000 0.00000 -0.00000 -0.00000 2.62159 R27 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R28 2.62276 0.00000 0.00000 0.00000 0.00000 2.62276 R29 2.04174 -0.00000 0.00000 -0.00000 -0.00000 2.04174 R30 2.62544 0.00000 0.00000 0.00000 0.00000 2.62544 R31 2.78004 0.00000 0.00000 0.00000 0.00000 2.78005 R32 2.61950 -0.00000 0.00000 -0.00000 -0.00000 2.61950 R33 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R34 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 R35 2.31790 -0.00000 0.00000 0.00000 0.00000 2.31790 R36 2.31729 -0.00000 0.00000 -0.00000 -0.00000 2.31729 A1 1.98562 -0.00000 0.00000 -0.00001 -0.00001 1.98561 A2 1.88259 0.00000 0.00000 -0.00001 -0.00001 1.88258 A3 1.87913 0.00000 0.00000 0.00001 0.00001 1.87914 A4 1.91487 0.00000 0.00000 -0.00000 -0.00000 1.91487 A5 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 A6 1.87154 -0.00000 0.00000 0.00001 0.00001 1.87155 A7 1.95662 -0.00000 0.00000 -0.00000 -0.00000 1.95661 A8 1.85569 0.00000 0.00000 0.00001 0.00001 1.85569 A9 1.88639 -0.00000 0.00000 -0.00001 -0.00001 1.88638 A10 1.96079 -0.00000 0.00000 -0.00001 -0.00001 1.96079 A11 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A12 1.91077 0.00000 0.00000 0.00001 0.00001 1.91078 A13 2.11708 -0.00000 0.00000 -0.00001 -0.00001 2.11707 A14 2.10550 0.00000 0.00000 0.00001 0.00001 2.10551 A15 2.06044 0.00000 0.00000 -0.00000 -0.00000 2.06044 A16 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11964 A17 2.08465 0.00000 0.00000 0.00000 0.00000 2.08466 A18 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A19 2.08904 0.00000 0.00000 0.00000 0.00000 2.08905 A20 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A21 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A22 2.08499 0.00000 0.00000 -0.00000 -0.00000 2.08499 A23 2.17557 -0.00000 0.00000 -0.00000 -0.00000 2.17556 A24 2.02261 0.00000 0.00000 0.00000 0.00000 2.02261 A25 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A26 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 A27 2.11608 0.00000 0.00000 0.00000 0.00000 2.11608 A28 2.11729 -0.00000 0.00000 0.00000 0.00000 2.11729 A29 2.08776 -0.00000 0.00000 -0.00000 -0.00000 2.08776 A30 2.07813 0.00000 0.00000 0.00000 0.00000 2.07813 A31 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 A32 1.94346 -0.00000 0.00000 -0.00001 -0.00001 1.94345 A33 1.94353 -0.00000 0.00000 -0.00000 -0.00000 1.94352 A34 1.84746 0.00000 0.00000 0.00001 0.00001 1.84747 A35 1.91123 -0.00000 0.00000 -0.00000 -0.00000 1.91123 A36 1.90847 0.00000 0.00000 0.00001 0.00001 1.90847 A37 1.90836 -0.00000 0.00000 -0.00001 -0.00001 1.90836 A38 1.89322 0.00000 0.00000 0.00000 0.00000 1.89322 A39 2.10094 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A40 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A41 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A42 2.11704 -0.00000 0.00000 -0.00000 -0.00000 2.11704 A43 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A44 2.07897 0.00000 0.00000 0.00000 0.00000 2.07897 A45 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A46 2.12383 0.00000 0.00000 0.00000 0.00000 2.12383 A47 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08889 A48 2.12288 -0.00000 0.00000 -0.00000 -0.00000 2.12288 A49 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A50 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A51 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A52 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A53 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A54 2.11287 -0.00000 0.00000 -0.00000 -0.00000 2.11287 A55 2.08393 -0.00000 0.00000 -0.00000 -0.00000 2.08393 A56 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A57 2.05583 0.00000 0.00000 0.00001 0.00001 2.05583 A58 2.05589 0.00000 0.00000 0.00001 0.00001 2.05590 A59 2.17147 -0.00001 0.00000 -0.00001 -0.00001 2.17145 D1 2.99968 0.00000 0.00000 0.00009 0.00009 2.99977 D2 -1.13448 -0.00000 0.00000 0.00008 0.00008 -1.13440 D3 0.91559 0.00000 0.00000 0.00009 0.00009 0.91569 D4 0.87124 0.00000 0.00000 0.00010 0.00010 0.87134 D5 3.02026 -0.00000 0.00000 0.00010 0.00010 3.02035 D6 -1.21285 0.00000 0.00000 0.00011 0.00011 -1.21274 D7 -1.14327 0.00000 0.00000 0.00010 0.00010 -1.14318 D8 1.00575 -0.00000 0.00000 0.00009 0.00009 1.00584 D9 3.05583 0.00000 0.00000 0.00010 0.00010 3.05593 D10 -1.67136 -0.00000 0.00000 0.00005 0.00005 -1.67131 D11 1.45812 0.00000 0.00000 0.00006 0.00006 1.45818 D12 0.43912 -0.00000 0.00000 0.00003 0.00003 0.43914 D13 -2.71459 -0.00000 0.00000 0.00004 0.00004 -2.71455 D14 2.49760 0.00000 0.00000 0.00004 0.00004 2.49763 D15 -0.65611 0.00000 0.00000 0.00005 0.00005 -0.65606 D16 1.33453 0.00000 0.00000 -0.00005 -0.00005 1.33448 D17 -1.78709 0.00000 0.00000 -0.00009 -0.00009 -1.78718 D18 -0.75404 0.00000 0.00000 -0.00005 -0.00005 -0.75409 D19 2.40754 0.00000 0.00000 -0.00010 -0.00010 2.40744 D20 -2.86785 -0.00000 0.00000 -0.00006 -0.00006 -2.86791 D21 0.29373 -0.00000 0.00000 -0.00011 -0.00011 0.29362 D22 -3.12941 0.00000 0.00000 0.00021 0.00021 -3.12920 D23 -0.98301 -0.00000 0.00000 0.00021 0.00021 -0.98281 D24 1.11997 0.00000 0.00000 0.00022 0.00022 1.12019 D25 -3.11775 -0.00000 0.00000 -0.00006 -0.00006 -3.11780 D26 0.03638 -0.00000 0.00000 -0.00005 -0.00005 0.03633 D27 0.00437 -0.00000 0.00000 -0.00001 -0.00001 0.00435 D28 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D29 3.11350 0.00000 0.00000 0.00005 0.00005 3.11355 D30 -0.03217 0.00000 0.00000 0.00007 0.00007 -0.03210 D31 -0.00875 0.00000 0.00000 0.00001 0.00001 -0.00874 D32 3.12877 0.00000 0.00000 0.00003 0.00003 3.12879 D33 0.00307 0.00000 0.00000 0.00001 0.00001 0.00308 D34 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D35 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13216 D36 -0.00800 -0.00000 0.00000 0.00001 0.00001 -0.00799 D37 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00627 D38 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14141 D39 3.13386 0.00000 0.00000 -0.00001 -0.00001 3.13385 D40 -0.00131 -0.00000 0.00000 0.00002 0.00002 -0.00129 D41 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D42 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D43 3.13772 -0.00000 0.00000 -0.00004 -0.00004 3.13768 D44 0.00567 -0.00000 0.00000 -0.00004 -0.00004 0.00563 D45 -0.00491 -0.00000 0.00000 -0.00044 -0.00044 -0.00535 D46 -3.14029 -0.00000 0.00000 -0.00041 -0.00041 -3.14070 D47 0.00565 -0.00000 0.00000 0.00001 0.00001 0.00566 D48 -3.13189 -0.00000 0.00000 -0.00001 -0.00001 -3.13190 D49 3.13746 -0.00000 0.00000 0.00001 0.00001 3.13746 D50 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 D51 -1.06699 0.00000 0.00000 0.00038 0.00038 -1.06662 D52 1.07162 0.00000 0.00000 0.00037 0.00037 1.07199 D53 -3.13932 0.00000 0.00000 0.00037 0.00037 -3.13896 D54 3.12670 0.00000 0.00000 0.00000 0.00000 3.12670 D55 -0.02265 0.00000 0.00000 -0.00000 -0.00000 -0.02265 D56 -0.00309 -0.00000 0.00000 -0.00001 -0.00001 -0.00310 D57 3.13075 -0.00000 0.00000 -0.00002 -0.00002 3.13073 D58 -3.12886 -0.00000 0.00000 -0.00001 -0.00001 -3.12886 D59 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D60 0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D61 3.13137 0.00000 0.00000 0.00002 0.00002 3.13139 D62 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D63 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D64 -3.13112 0.00000 0.00000 0.00001 0.00001 -3.13111 D65 0.00441 0.00000 0.00000 0.00001 0.00001 0.00442 D66 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D67 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D68 -3.13581 0.00000 0.00000 0.00001 0.00001 -3.13580 D69 0.00259 0.00000 0.00000 0.00001 0.00001 0.00260 D70 -0.00201 -0.00000 0.00000 -0.00002 -0.00002 -0.00203 D71 3.14031 -0.00000 0.00000 -0.00001 -0.00001 3.14030 D72 -3.14041 -0.00000 0.00000 -0.00001 -0.00001 -3.14043 D73 0.00191 -0.00000 0.00000 -0.00001 -0.00001 0.00190 D74 0.00758 -0.00000 0.00000 0.00004 0.00004 0.00762 D75 -3.13469 0.00000 0.00000 0.00005 0.00005 -3.13464 D76 -3.13713 -0.00000 0.00000 0.00004 0.00004 -3.13708 D77 0.00379 0.00000 0.00000 0.00005 0.00005 0.00384 D78 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D79 -3.12886 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D80 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D81 0.01199 -0.00000 0.00000 -0.00001 -0.00001 0.01198 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.235683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5086 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4311 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3926 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R13 R(5,16) 1.081 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3627 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3847 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0828 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R19 R(11,12) 1.421 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9641 -DE/DX = 0.0 ! ! R24 R(21,22) 1.3982 -DE/DX = 0.0 ! ! R25 R(21,26) 1.3986 -DE/DX = 0.0 ! ! R26 R(22,23) 1.3873 -DE/DX = 0.0 ! ! R27 R(22,33) 1.0842 -DE/DX = 0.0 ! ! R28 R(23,24) 1.3879 -DE/DX = 0.0 ! ! R29 R(23,32) 1.0804 -DE/DX = 0.0 ! ! R30 R(24,25) 1.3893 -DE/DX = 0.0 ! ! R31 R(24,29) 1.4711 -DE/DX = 0.0 ! ! R32 R(25,26) 1.3862 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0805 -DE/DX = 0.0 ! ! R34 R(26,27) 1.0822 -DE/DX = 0.0 ! ! R35 R(29,30) 1.2266 -DE/DX = 0.0 ! ! R36 R(29,31) 1.2263 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.7676 -DE/DX = 0.0 ! ! A2 A(2,1,34) 107.8645 -DE/DX = 0.0 ! ! A3 A(2,1,35) 107.6663 -DE/DX = 0.0 ! ! A4 A(21,1,34) 109.7138 -DE/DX = 0.0 ! ! A5 A(21,1,35) 110.3559 -DE/DX = 0.0 ! ! A6 A(34,1,35) 107.2315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1059 -DE/DX = 0.0 ! ! A8 A(1,2,18) 106.323 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.0822 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.3452 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.4018 -DE/DX = 0.0 ! ! A12 A(18,2,20) 109.4792 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.2998 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.636 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.0547 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.4466 -DE/DX = 0.0 ! ! A17 A(3,4,17) 119.4419 -DE/DX = 0.0 ! ! A18 A(5,4,17) 119.1076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6934 -DE/DX = 0.0 ! ! A20 A(4,5,16) 119.2874 -DE/DX = 0.0 ! ! A21 A(6,5,16) 121.0191 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.4614 -DE/DX = 0.0 ! ! A23 A(5,6,11) 124.6508 -DE/DX = 0.0 ! ! A24 A(7,6,11) 115.8869 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0299 -DE/DX = 0.0 ! ! A26 A(6,7,10) 118.7254 -DE/DX = 0.0 ! ! A27 A(8,7,10) 121.2423 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.3117 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.62 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.0678 -DE/DX = 0.0 ! ! A31 A(6,11,12) 118.4667 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.352 -DE/DX = 0.0 ! ! A33 A(11,12,14) 111.3558 -DE/DX = 0.0 ! ! A34 A(11,12,15) 105.8519 -DE/DX = 0.0 ! ! A35 A(13,12,14) 109.5055 -DE/DX = 0.0 ! ! A36 A(13,12,15) 109.3471 -DE/DX = 0.0 ! ! A37 A(14,12,15) 109.3412 -DE/DX = 0.0 ! ! A38 A(2,18,19) 108.4734 -DE/DX = 0.0 ! ! A39 A(1,21,22) 120.3749 -DE/DX = 0.0 ! ! A40 A(1,21,26) 121.1128 -DE/DX = 0.0 ! ! A41 A(22,21,26) 118.5089 -DE/DX = 0.0 ! ! A42 A(21,22,23) 121.2977 -DE/DX = 0.0 ! ! A43 A(21,22,33) 119.5847 -DE/DX = 0.0 ! ! A44 A(23,22,33) 119.1161 -DE/DX = 0.0 ! ! A45 A(22,23,24) 118.6282 -DE/DX = 0.0 ! ! A46 A(22,23,32) 121.6863 -DE/DX = 0.0 ! ! A47 A(24,23,32) 119.6846 -DE/DX = 0.0 ! ! A48 A(23,24,25) 121.6323 -DE/DX = 0.0 ! ! A49 A(23,24,29) 119.1408 -DE/DX = 0.0 ! ! A50 A(25,24,29) 119.2267 -DE/DX = 0.0 ! ! A51 A(24,25,26) 118.8743 -DE/DX = 0.0 ! ! A52 A(24,25,28) 119.573 -DE/DX = 0.0 ! ! A53 A(26,25,28) 121.5527 -DE/DX = 0.0 ! ! A54 A(21,26,25) 121.0584 -DE/DX = 0.0 ! ! A55 A(21,26,27) 119.4004 -DE/DX = 0.0 ! ! A56 A(25,26,27) 119.5382 -DE/DX = 0.0 ! ! A57 A(24,29,30) 117.7901 -DE/DX = 0.0 ! ! A58 A(24,29,31) 117.794 -DE/DX = 0.0 ! ! A59 A(30,29,31) 124.4159 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 171.869 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -65.0012 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 52.4596 -DE/DX = 0.0 ! ! D4 D(34,1,2,3) 49.9182 -DE/DX = 0.0 ! ! D5 D(34,1,2,18) 173.048 -DE/DX = 0.0 ! ! D6 D(34,1,2,20) -69.4912 -DE/DX = 0.0 ! ! D7 D(35,1,2,3) -65.5047 -DE/DX = 0.0 ! ! D8 D(35,1,2,18) 57.6251 -DE/DX = 0.0 ! ! D9 D(35,1,2,20) 175.0859 -DE/DX = 0.0 ! ! D10 D(2,1,21,22) -95.762 -DE/DX = 0.0 ! ! D11 D(2,1,21,26) 83.5439 -DE/DX = 0.0 ! ! D12 D(34,1,21,22) 25.1595 -DE/DX = 0.0 ! ! D13 D(34,1,21,26) -155.5347 -DE/DX = 0.0 ! ! D14 D(35,1,21,22) 143.1018 -DE/DX = 0.0 ! ! D15 D(35,1,21,26) -37.5923 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 76.4627 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -102.3925 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -43.203 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 137.9417 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) -164.3155 -DE/DX = 0.0 ! ! D21 D(20,2,3,8) 16.8293 -DE/DX = 0.0 ! ! D22 D(1,2,18,19) -179.3021 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -56.3226 -DE/DX = 0.0 ! ! D24 D(20,2,18,19) 64.1697 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.6336 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 2.0844 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) 0.2503 -DE/DX = 0.0 ! ! D28 D(8,3,4,17) -179.0317 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 178.3903 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -1.8433 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) -0.5013 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) 179.2651 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.1756 -DE/DX = 0.0 ! ! D34 D(3,4,5,16) -179.7426 -DE/DX = 0.0 ! ! D35 D(17,4,5,6) 179.46 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -0.4582 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.3595 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -179.9917 -DE/DX = 0.0 ! ! D39 D(16,5,6,7) 179.5572 -DE/DX = 0.0 ! ! D40 D(16,5,6,11) -0.075 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 0.1147 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) -179.3387 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) 179.7783 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.325 -DE/DX = 0.0 ! ! D45 D(5,6,11,12) -0.2812 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -179.9253 -DE/DX = 0.0 ! ! D47 D(6,7,8,3) 0.3238 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.4439 -DE/DX = 0.0 ! ! D49 D(10,7,8,3) 179.7631 -DE/DX = 0.0 ! ! D50 D(10,7,8,9) -0.0046 -DE/DX = 0.0 ! ! D51 D(6,11,12,13) -61.1342 -DE/DX = 0.0 ! ! D52 D(6,11,12,14) 61.3992 -DE/DX = 0.0 ! ! D53 D(6,11,12,15) -179.87 -DE/DX = 0.0 ! ! D54 D(1,21,22,23) 179.1467 -DE/DX = 0.0 ! ! D55 D(1,21,22,33) -1.2977 -DE/DX = 0.0 ! ! D56 D(26,21,22,23) -0.177 -DE/DX = 0.0 ! ! D57 D(26,21,22,33) 179.3786 -DE/DX = 0.0 ! ! D58 D(1,21,26,25) -179.2703 -DE/DX = 0.0 ! ! D59 D(1,21,26,27) 0.0957 -DE/DX = 0.0 ! ! D60 D(22,21,26,25) 0.0483 -DE/DX = 0.0 ! ! D61 D(22,21,26,27) 179.4143 -DE/DX = 0.0 ! ! D62 D(21,22,23,24) 0.1579 -DE/DX = 0.0 ! ! D63 D(21,22,23,32) 179.8102 -DE/DX = 0.0 ! ! D64 D(33,22,23,24) -179.3998 -DE/DX = 0.0 ! ! D65 D(33,22,23,32) 0.2525 -DE/DX = 0.0 ! ! D66 D(22,23,24,25) -0.0092 -DE/DX = 0.0 ! ! D67 D(22,23,24,29) 179.808 -DE/DX = 0.0 ! ! D68 D(32,23,24,25) -179.6687 -DE/DX = 0.0 ! ! D69 D(32,23,24,29) 0.1486 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -0.1152 -DE/DX = 0.0 ! ! D71 D(23,24,25,28) 179.9264 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) -179.9323 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) 0.1093 -DE/DX = 0.0 ! ! D74 D(23,24,29,30) 0.4341 -DE/DX = 0.0 ! ! D75 D(23,24,29,31) -179.6046 -DE/DX = 0.0 ! ! D76 D(25,24,29,30) -179.7442 -DE/DX = 0.0 ! ! D77 D(25,24,29,31) 0.2171 -DE/DX = 0.0 ! ! D78 D(24,25,26,21) 0.0944 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) -179.2708 -DE/DX = 0.0 ! ! D80 D(28,25,26,21) -179.9481 -DE/DX = 0.0 ! ! D81 D(28,25,26,27) 0.6868 -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 0.306942D+01 0.780170D+01 0.260237D+02 x 0.269115D+01 0.684022D+01 0.228165D+02 y 0.500128D+00 0.127120D+01 0.424026D+01 z 0.138886D+01 0.353013D+01 0.117753D+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 0.212790D+03 0.315323D+02 0.350844D+02 aniso 0.175388D+03 0.259899D+02 0.289176D+02 xx 0.284492D+03 0.421573D+02 0.469064D+02 yx 0.117383D+02 0.173944D+01 0.193539D+01 yy 0.192937D+03 0.285903D+02 0.318110D+02 zx 0.771138D+02 0.114271D+02 0.127144D+02 zy 0.758864D+01 0.112452D+01 0.125120D+01 zz 0.160942D+03 0.238492D+02 0.265358D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00048851 0.00109882 0.00013444 6 -2.55375279 -0.47370610 1.31771030 6 -2.24974377 -0.91032137 4.13061004 6 -1.79904510 1.08688173 5.78300441 6 -1.46594886 0.68618157 8.36250842 6 -1.57635610 -1.76520429 9.32874071 6 -2.03475010 -3.78632232 7.69297514 6 -2.37090779 -3.35035444 5.13483020 1 -2.74236626 -4.94002196 3.89353829 1 -2.13616329 -5.67665145 8.46972675 8 -1.27872385 -2.37457935 11.81288606 6 -0.81067148 -0.39744930 13.56856080 1 0.94556812 0.60059597 13.12778378 1 -2.37712069 0.95113816 13.61906242 1 -0.63528775 -1.30619896 15.40392794 1 -1.12751370 2.28597878 9.58678728 1 -1.72637952 2.99938195 5.05439140 8 -4.10180481 1.67558339 0.77224870 1 -5.71401839 1.44823204 1.58980845 1 -3.40497771 -2.16976851 0.48000712 6 -0.17262516 0.08029434 -2.84430983 6 0.34404554 -2.08031528 -4.27474703 6 0.16474500 -2.05714006 -6.89009960 6 -0.53765922 0.17115040 -8.08182301 6 -1.05937184 2.35507549 -6.72122506 6 -0.87442872 2.29248730 -4.10900808 1 -1.29800201 3.97575993 -3.02767438 1 -1.59861640 4.05597542 -7.71370137 7 -0.72663163 0.22187450 -10.85497255 8 -0.26399748 -1.73631459 -12.00568769 8 -1.33734455 2.21853965 -11.86006124 1 0.56675465 -3.71808003 -8.00739787 1 0.90953201 -3.80789613 -3.32951495 1 1.29748356 -1.49505471 0.57740737 1 0.75705681 1.78150146 0.72406543 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.306942D+01 0.780170D+01 0.260237D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.306942D+01 0.780170D+01 0.260237D+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 0.212790D+03 0.315323D+02 0.350844D+02 aniso 0.175388D+03 0.259899D+02 0.289176D+02 xx 0.125197D+03 0.185523D+02 0.206422D+02 yx -0.894679D+01 -0.132578D+01 -0.147513D+01 yy 0.190750D+03 0.282662D+02 0.314504D+02 zx 0.609611D+01 0.903350D+00 0.100511D+01 zy -0.689946D+01 -0.102239D+01 -0.113757D+01 zz 0.322423D+03 0.477782D+02 0.531604D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H15N1O4\ESSELMAN\30- Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H15O4N Knoevenagel 1 alcohol intermediate (H2O)\\0 ,1\C,-0.0001165115,0.0006078608,0.0001640949\C,-0.0001585789,0.0004401 04,1.5412062945\C,1.403378177,0.0003315515,2.1113351592\C,2.1783543403 ,1.1569055985,2.1256777401\C,3.4789811592,1.1538170301,2.6233293866\C, 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A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 6 hours 51 minutes 22.5 seconds. Elapsed time: 0 days 6 hours 52 minutes 23.8 seconds. File lengths (MBytes): RWF= 1189 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 03:43:34 2025.