Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/598517/Gau-11535.inp" -scrdir="/scratch/webmo-13362/598517/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11536. 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 7-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C14H15O5N3 Biginelli product A Conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 H 6 B16 1 A15 2 D14 0 C 5 B17 6 A16 1 D15 0 H 18 B18 5 A17 6 D16 0 H 18 B19 5 A18 6 D17 0 H 18 B20 5 A19 6 D18 0 O 3 B21 2 A20 1 D19 0 H 2 B22 3 A21 4 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 N 28 B30 27 A29 26 D28 0 O 31 B31 28 A30 27 D29 0 O 31 B32 28 A31 27 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 24 D32 0 H 25 B35 24 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.43533 B2 1.36754 B3 1.28331 B4 1.26493 B5 1.54777 B6 1.52699 B7 1.20957 B8 1.36693 B9 1.41665 B10 1.53505 B11 1.11553 B12 1.114 B13 1.11664 B14 1.11598 B15 1.118 B16 1.1179 B17 1.50928 B18 1.11392 B19 1.11358 B20 1.11501 B21 1.20726 B22 1.01719 B23 1.51732 B24 1.34536 B25 1.34134 B26 1.34261 B27 1.34282 B28 1.34655 B29 1.10281 B30 1.4799 B31 1.22233 B32 1.22178 B33 1.10344 B34 1.10378 B35 1.10344 B36 1.11589 A1 122.7537 A2 122.4696 A3 122.9323 A4 112.085 A5 110.98744 A6 123.10725 A7 112.16903 A8 116.56133 A9 110.57268 A10 110.56509 A11 110.99401 A12 111.38305 A13 110.80525 A14 107.86444 A15 108.61799 A16 120.43839 A17 110.39432 A18 110.94098 A19 111.7646 A20 116.97637 A21 113.7803 A22 108.89025 A23 119.85827 A24 121.24237 A25 120.06369 A26 119.11637 A27 120.7538 A28 121.20839 A29 119.6229 A30 117.05811 A31 117.01137 A32 118.72222 A33 119.93471 A34 120.50613 A35 103.91474 D1 1.61341 D2 -5.77065 D3 15.1027 D4 -151.31121 D5 35.93593 D6 -142.88493 D7 -176.95222 D8 -156.10791 D9 -173.46909 D10 -54.28948 D11 67.63993 D12 -36.41268 D13 83.29129 D14 90.18236 D15 -167.80373 D16 -53.69381 D17 67.23747 D18 -173.25258 D19 178.2732 D20 -172.08122 D21 136.8566 D22 -35.0375 D23 -177.98337 D24 1.1026 D25 -0.19505 D26 -0.7746 D27 179.03247 D28 177.87268 D29 7.649 D30 -169.03619 D31 178.16516 D32 179.41051 D33 0.84613 D34 -105.48209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 estimate D2E/DX2 ! ! R2 R(1,6) 1.5478 estimate D2E/DX2 ! ! R3 R(1,24) 1.5173 estimate D2E/DX2 ! ! R4 R(1,37) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.3675 estimate D2E/DX2 ! ! R6 R(2,23) 1.0172 estimate D2E/DX2 ! ! R7 R(3,4) 1.2833 estimate D2E/DX2 ! ! R8 R(3,22) 1.2073 estimate D2E/DX2 ! ! R9 R(4,5) 1.2649 estimate D2E/DX2 ! ! R10 R(5,6) 1.5133 estimate D2E/DX2 ! ! R11 R(5,18) 1.5093 estimate D2E/DX2 ! ! R12 R(6,7) 1.527 estimate D2E/DX2 ! ! R13 R(6,17) 1.1179 estimate D2E/DX2 ! ! R14 R(7,8) 1.2096 estimate D2E/DX2 ! ! R15 R(7,9) 1.3669 estimate D2E/DX2 ! ! R16 R(9,10) 1.4166 estimate D2E/DX2 ! ! R17 R(10,11) 1.535 estimate D2E/DX2 ! ! R18 R(10,15) 1.116 estimate D2E/DX2 ! ! R19 R(10,16) 1.118 estimate D2E/DX2 ! ! R20 R(11,12) 1.1155 estimate D2E/DX2 ! ! R21 R(11,13) 1.114 estimate D2E/DX2 ! ! R22 R(11,14) 1.1166 estimate D2E/DX2 ! ! R23 R(18,19) 1.1139 estimate D2E/DX2 ! ! R24 R(18,20) 1.1136 estimate D2E/DX2 ! ! R25 R(18,21) 1.115 estimate D2E/DX2 ! ! R26 R(24,25) 1.3454 estimate D2E/DX2 ! ! R27 R(24,29) 1.3464 estimate D2E/DX2 ! ! R28 R(25,26) 1.3413 estimate D2E/DX2 ! ! R29 R(25,36) 1.1034 estimate D2E/DX2 ! ! R30 R(26,27) 1.3426 estimate D2E/DX2 ! ! R31 R(26,35) 1.1038 estimate D2E/DX2 ! ! R32 R(27,28) 1.3428 estimate D2E/DX2 ! ! R33 R(27,34) 1.1034 estimate D2E/DX2 ! ! R34 R(28,29) 1.3466 estimate D2E/DX2 ! ! R35 R(28,31) 1.4799 estimate D2E/DX2 ! ! R36 R(29,30) 1.1028 estimate D2E/DX2 ! ! R37 R(31,32) 1.2223 estimate D2E/DX2 ! ! R38 R(31,33) 1.2218 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.085 estimate D2E/DX2 ! ! A2 A(2,1,24) 108.8903 estimate D2E/DX2 ! ! A3 A(2,1,37) 103.9147 estimate D2E/DX2 ! ! A4 A(6,1,24) 109.8565 estimate D2E/DX2 ! ! A5 A(6,1,37) 111.5448 estimate D2E/DX2 ! ! A6 A(24,1,37) 110.3952 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.7537 estimate D2E/DX2 ! ! A8 A(1,2,23) 123.1468 estimate D2E/DX2 ! ! A9 A(3,2,23) 113.7803 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.4696 estimate D2E/DX2 ! ! A11 A(2,3,22) 116.9764 estimate D2E/DX2 ! ! A12 A(4,3,22) 120.4691 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9323 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.6591 estimate D2E/DX2 ! ! A15 A(4,5,18) 115.7881 estimate D2E/DX2 ! ! A16 A(6,5,18) 120.4384 estimate D2E/DX2 ! ! A17 A(1,6,5) 111.381 estimate D2E/DX2 ! ! A18 A(1,6,7) 110.9874 estimate D2E/DX2 ! ! A19 A(1,6,17) 108.618 estimate D2E/DX2 ! ! A20 A(5,6,7) 112.1546 estimate D2E/DX2 ! ! A21 A(5,6,17) 105.4974 estimate D2E/DX2 ! ! A22 A(7,6,17) 107.9346 estimate D2E/DX2 ! ! A23 A(6,7,8) 123.1073 estimate D2E/DX2 ! ! A24 A(6,7,9) 112.169 estimate D2E/DX2 ! ! A25 A(8,7,9) 124.7123 estimate D2E/DX2 ! ! A26 A(7,9,10) 116.5613 estimate D2E/DX2 ! ! A27 A(9,10,11) 110.5727 estimate D2E/DX2 ! ! A28 A(9,10,15) 110.8052 estimate D2E/DX2 ! ! A29 A(9,10,16) 107.8644 estimate D2E/DX2 ! ! A30 A(11,10,15) 107.9832 estimate D2E/DX2 ! ! A31 A(11,10,16) 110.2315 estimate D2E/DX2 ! ! A32 A(15,10,16) 109.3849 estimate D2E/DX2 ! ! A33 A(10,11,12) 110.5651 estimate D2E/DX2 ! ! A34 A(10,11,13) 110.994 estimate D2E/DX2 ! ! A35 A(10,11,14) 111.383 estimate D2E/DX2 ! ! A36 A(12,11,13) 107.4773 estimate D2E/DX2 ! ! A37 A(12,11,14) 107.0462 estimate D2E/DX2 ! ! A38 A(13,11,14) 109.2173 estimate D2E/DX2 ! ! A39 A(5,18,19) 110.3943 estimate D2E/DX2 ! ! A40 A(5,18,20) 110.941 estimate D2E/DX2 ! ! A41 A(5,18,21) 111.7646 estimate D2E/DX2 ! ! A42 A(19,18,20) 108.9909 estimate D2E/DX2 ! ! A43 A(19,18,21) 107.4707 estimate D2E/DX2 ! ! A44 A(20,18,21) 107.1409 estimate D2E/DX2 ! ! A45 A(1,24,25) 119.8583 estimate D2E/DX2 ! ! A46 A(1,24,29) 121.5241 estimate D2E/DX2 ! ! A47 A(25,24,29) 118.546 estimate D2E/DX2 ! ! A48 A(24,25,26) 121.2424 estimate D2E/DX2 ! ! A49 A(24,25,36) 120.5061 estimate D2E/DX2 ! ! A50 A(26,25,36) 118.2415 estimate D2E/DX2 ! ! A51 A(25,26,27) 120.0637 estimate D2E/DX2 ! ! A52 A(25,26,35) 119.9347 estimate D2E/DX2 ! ! A53 A(27,26,35) 119.98 estimate D2E/DX2 ! ! A54 A(26,27,28) 119.1164 estimate D2E/DX2 ! ! A55 A(26,27,34) 118.7222 estimate D2E/DX2 ! ! A56 A(28,27,34) 122.1402 estimate D2E/DX2 ! ! A57 A(27,28,29) 120.7538 estimate D2E/DX2 ! ! A58 A(27,28,31) 119.6229 estimate D2E/DX2 ! ! A59 A(29,28,31) 119.6096 estimate D2E/DX2 ! ! A60 A(24,29,28) 120.2643 estimate D2E/DX2 ! ! A61 A(24,29,30) 118.5029 estimate D2E/DX2 ! ! A62 A(28,29,30) 121.2084 estimate D2E/DX2 ! ! A63 A(28,31,32) 117.0581 estimate D2E/DX2 ! ! A64 A(28,31,33) 117.0114 estimate D2E/DX2 ! ! A65 A(32,31,33) 125.8366 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 15.1027 estimate D2E/DX2 ! ! D2 D(6,1,2,23) -171.7915 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 136.8566 estimate D2E/DX2 ! ! D4 D(24,1,2,23) -50.0376 estimate D2E/DX2 ! ! D5 D(37,1,2,3) -105.4821 estimate D2E/DX2 ! ! D6 D(37,1,2,23) 67.6237 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -25.5828 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -151.3112 estimate D2E/DX2 ! ! D9 D(2,1,6,17) 90.1824 estimate D2E/DX2 ! ! D10 D(24,1,6,5) -146.7817 estimate D2E/DX2 ! ! D11 D(24,1,6,7) 87.4899 estimate D2E/DX2 ! ! D12 D(24,1,6,17) -31.0165 estimate D2E/DX2 ! ! D13 D(37,1,6,5) 90.4707 estimate D2E/DX2 ! ! D14 D(37,1,6,7) -35.2577 estimate D2E/DX2 ! ! D15 D(37,1,6,17) -153.7641 estimate D2E/DX2 ! ! D16 D(2,1,24,25) -35.0375 estimate D2E/DX2 ! ! D17 D(2,1,24,29) 148.0854 estimate D2E/DX2 ! ! D18 D(6,1,24,25) 88.061 estimate D2E/DX2 ! ! D19 D(6,1,24,29) -88.8161 estimate D2E/DX2 ! ! D20 D(37,1,24,25) -148.5152 estimate D2E/DX2 ! ! D21 D(37,1,24,29) 34.6077 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 1.6134 estimate D2E/DX2 ! ! D23 D(1,2,3,22) 178.2732 estimate D2E/DX2 ! ! D24 D(23,2,3,4) -172.0812 estimate D2E/DX2 ! ! D25 D(23,2,3,22) 4.5786 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -5.7707 estimate D2E/DX2 ! ! D27 D(22,3,4,5) 177.6832 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -8.9841 estimate D2E/DX2 ! ! D29 D(3,4,5,18) -176.9453 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 24.7775 estimate D2E/DX2 ! ! D31 D(4,5,6,7) 149.8567 estimate D2E/DX2 ! ! D32 D(4,5,6,17) -92.8903 estimate D2E/DX2 ! ! D33 D(18,5,6,1) -167.8037 estimate D2E/DX2 ! ! D34 D(18,5,6,7) -42.7245 estimate D2E/DX2 ! ! D35 D(18,5,6,17) 74.5284 estimate D2E/DX2 ! ! D36 D(4,5,18,19) 114.5546 estimate D2E/DX2 ! ! D37 D(4,5,18,20) -124.5141 estimate D2E/DX2 ! ! D38 D(4,5,18,21) -5.0042 estimate D2E/DX2 ! ! D39 D(6,5,18,19) -53.6938 estimate D2E/DX2 ! ! D40 D(6,5,18,20) 67.2375 estimate D2E/DX2 ! ! D41 D(6,5,18,21) -173.2526 estimate D2E/DX2 ! ! D42 D(1,6,7,8) 35.9359 estimate D2E/DX2 ! ! D43 D(1,6,7,9) -142.8849 estimate D2E/DX2 ! ! D44 D(5,6,7,8) -89.3596 estimate D2E/DX2 ! ! D45 D(5,6,7,9) 91.8196 estimate D2E/DX2 ! ! D46 D(17,6,7,8) 154.8544 estimate D2E/DX2 ! ! D47 D(17,6,7,9) -23.9664 estimate D2E/DX2 ! ! D48 D(6,7,9,10) -176.9522 estimate D2E/DX2 ! ! D49 D(8,7,9,10) 4.2493 estimate D2E/DX2 ! ! D50 D(7,9,10,11) -156.1079 estimate D2E/DX2 ! ! D51 D(7,9,10,15) -36.4127 estimate D2E/DX2 ! ! D52 D(7,9,10,16) 83.2913 estimate D2E/DX2 ! ! D53 D(9,10,11,12) -173.4691 estimate D2E/DX2 ! ! D54 D(9,10,11,13) -54.2895 estimate D2E/DX2 ! ! D55 D(9,10,11,14) 67.6399 estimate D2E/DX2 ! ! D56 D(15,10,11,12) 65.1514 estimate D2E/DX2 ! ! D57 D(15,10,11,13) -175.669 estimate D2E/DX2 ! ! D58 D(15,10,11,14) -53.7396 estimate D2E/DX2 ! ! D59 D(16,10,11,12) -54.2903 estimate D2E/DX2 ! ! D60 D(16,10,11,13) 64.8893 estimate D2E/DX2 ! ! D61 D(16,10,11,14) -173.1813 estimate D2E/DX2 ! ! D62 D(1,24,25,26) -177.9834 estimate D2E/DX2 ! ! D63 D(1,24,25,36) 0.8461 estimate D2E/DX2 ! ! D64 D(29,24,25,26) -1.0137 estimate D2E/DX2 ! ! D65 D(29,24,25,36) 177.8158 estimate D2E/DX2 ! ! D66 D(1,24,29,28) 176.9536 estimate D2E/DX2 ! ! D67 D(1,24,29,30) -1.2703 estimate D2E/DX2 ! ! D68 D(25,24,29,28) 0.0367 estimate D2E/DX2 ! ! D69 D(25,24,29,30) -178.1872 estimate D2E/DX2 ! ! D70 D(24,25,26,27) 1.1026 estimate D2E/DX2 ! ! D71 D(24,25,26,35) 179.4105 estimate D2E/DX2 ! ! D72 D(36,25,26,27) -177.7527 estimate D2E/DX2 ! ! D73 D(36,25,26,35) 0.5553 estimate D2E/DX2 ! ! D74 D(25,26,27,28) -0.1951 estimate D2E/DX2 ! ! D75 D(25,26,27,34) 178.1652 estimate D2E/DX2 ! ! D76 D(35,26,27,28) -178.5022 estimate D2E/DX2 ! ! D77 D(35,26,27,34) -0.142 estimate D2E/DX2 ! ! D78 D(26,27,28,29) -0.7746 estimate D2E/DX2 ! ! D79 D(26,27,28,31) 177.8727 estimate D2E/DX2 ! ! D80 D(34,27,28,29) -179.0763 estimate D2E/DX2 ! ! D81 D(34,27,28,31) -0.429 estimate D2E/DX2 ! ! D82 D(27,28,29,24) 0.8574 estimate D2E/DX2 ! ! D83 D(27,28,29,30) 179.0325 estimate D2E/DX2 ! ! D84 D(31,28,29,24) -177.79 estimate D2E/DX2 ! ! D85 D(31,28,29,30) 0.385 estimate D2E/DX2 ! ! D86 D(27,28,31,32) 7.649 estimate D2E/DX2 ! ! D87 D(27,28,31,33) -169.0362 estimate D2E/DX2 ! ! D88 D(29,28,31,32) -173.6881 estimate D2E/DX2 ! ! D89 D(29,28,31,33) 9.6267 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= 202 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.435334 3 6 0 1.150107 0.000000 2.175213 4 7 0 2.315053 0.030484 1.637761 5 6 0 2.498132 -0.043920 0.388368 6 6 0 1.384672 -0.373683 -0.581934 7 6 0 1.598284 0.277557 -1.946466 8 8 0 1.188200 1.381328 -2.223211 9 8 0 2.275811 -0.539660 -2.807636 10 6 0 2.583794 -0.001599 -4.081421 11 6 0 2.780866 -1.125385 -5.108380 12 1 0 3.137893 -0.709977 -6.080165 13 1 0 3.543348 -1.857721 -4.757250 14 1 0 1.823261 -1.661777 -5.313734 15 1 0 1.758171 0.655781 -4.444206 16 1 0 3.520824 0.600092 -3.982128 17 1 0 1.426711 -1.482322 -0.719246 18 6 0 3.937808 -0.064565 -0.064206 19 1 0 4.182213 -1.043298 -0.536611 20 1 0 4.136658 0.750796 -0.796120 21 1 0 4.641386 0.080515 0.788546 22 8 0 1.028845 0.032421 3.375933 23 1 0 -0.845506 0.102231 1.991519 24 6 0 -1.047477 -0.981701 -0.491243 25 6 0 -1.277474 -2.115319 0.195782 26 6 0 -2.168177 -3.021148 -0.234708 27 6 0 -2.834409 -2.816641 -1.382274 28 6 0 -2.598394 -1.696421 -2.084110 29 6 0 -1.718223 -0.778786 -1.640884 30 1 0 -1.506944 0.136297 -2.218965 31 7 0 -3.291261 -1.481758 -3.374052 32 8 0 -4.165481 -2.281132 -3.675416 33 8 0 -2.895390 -0.558642 -4.069674 34 1 0 -3.539401 -3.590438 -1.731280 35 1 0 -2.332801 -3.948449 0.340909 36 1 0 -0.719605 -2.331344 1.122985 37 1 0 -0.289131 1.043841 -0.268347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435334 0.000000 3 C 2.460548 1.367540 0.000000 4 N 2.835958 2.324086 1.283309 0.000000 5 C 2.528522 2.709009 2.238731 1.264926 0.000000 6 C 1.547773 2.475142 2.792225 2.440493 1.513282 7 C 2.533827 3.750750 4.155254 3.663534 2.522800 8 O 2.874466 4.087155 4.610385 4.242839 3.250784 9 O 3.654226 4.844929 5.136849 4.481981 3.241855 10 C 4.830527 6.091845 6.418795 5.725582 4.470810 11 C 5.924124 7.198604 7.548283 6.860279 5.609255 12 H 6.878870 8.175155 8.520952 7.796905 6.534129 13 H 6.215937 7.372553 7.565564 6.780132 5.555153 14 H 5.858460 7.185799 7.700582 7.171394 5.965474 15 H 4.824125 6.171726 6.679558 6.139335 4.938713 16 H 5.349173 6.488852 6.625198 5.775940 4.534521 17 H 2.179472 2.979093 3.263691 2.938233 2.108021 18 C 3.938861 4.214158 3.576373 2.353521 1.509277 19 H 4.343654 4.740037 4.199539 3.060587 2.165750 20 H 4.278954 4.759729 4.279252 3.124240 2.172407 21 H 4.708583 4.686927 3.757440 2.476994 2.183842 22 O 3.529377 2.196702 1.207264 2.162308 3.330192 23 H 2.165983 1.017189 2.006655 3.181104 3.710980 24 C 1.517322 2.402633 3.592088 4.106553 3.771537 25 C 2.478880 2.764599 3.779666 4.426062 4.310799 26 C 3.726046 4.076441 5.093728 5.737416 5.570148 27 C 4.228241 4.889402 6.038671 6.613901 6.265712 28 C 3.738049 4.692119 5.922072 6.401288 5.900719 29 C 2.500260 3.608589 4.836984 5.260394 4.736617 30 H 2.685751 3.955168 5.136856 5.430763 4.782394 31 N 4.940874 6.013169 7.260557 7.670456 7.052677 32 O 6.005287 6.976715 8.227326 8.693142 8.119310 33 O 5.025695 6.245036 7.461684 7.750522 7.016349 34 H 5.330660 5.953659 7.081202 7.663951 7.315908 35 H 4.598742 4.714867 5.575443 6.254300 6.211724 36 H 2.685906 2.459788 3.168307 3.879738 4.015694 37 H 1.115890 2.018843 3.021919 3.382589 3.063223 6 7 8 9 10 6 C 0.000000 7 C 1.526988 0.000000 8 O 2.410903 1.209573 0.000000 9 O 2.403211 1.366931 2.283560 0.000000 10 C 3.717896 2.367950 2.704277 1.416648 0.000000 11 C 4.796157 3.655741 4.140579 2.427257 1.535050 12 H 5.780780 4.520297 4.801141 3.388457 2.191758 13 H 4.929048 4.030284 4.739147 2.673000 2.196060 14 H 4.923564 3.892316 4.383506 2.782890 2.202998 15 H 4.014529 2.531269 2.405016 2.091744 1.115981 16 H 4.131912 2.818529 3.024112 2.056338 1.117996 17 H 1.117901 2.152367 3.243346 2.443554 3.851702 18 C 2.623377 3.022139 3.783155 3.242585 4.239733 19 H 2.876922 3.226304 4.205656 3.007586 4.025637 20 H 2.980564 2.826764 3.335801 3.028899 3.710888 21 H 3.562401 4.096290 4.763118 4.348918 5.287439 22 O 3.994527 5.358385 5.761542 6.333935 7.617818 23 H 3.438437 4.637950 4.851392 5.760775 6.975061 24 C 2.508637 3.271614 3.685359 4.074963 5.199626 25 C 3.274929 4.311040 4.915039 4.912133 6.137725 26 C 4.444364 5.291295 5.882279 5.703224 6.818805 27 C 4.940570 5.435177 5.874649 5.773270 6.675836 28 C 4.457688 4.639789 4.881616 5.061567 5.806613 29 C 3.303550 3.494061 3.667764 4.167829 5.006755 30 H 3.361754 3.120361 2.968824 3.887504 4.496876 31 N 5.557706 5.388956 5.439418 5.674563 6.099797 32 O 6.634168 6.538895 6.647135 6.728744 7.135392 33 O 5.524261 5.039875 4.883504 5.323008 5.507440 34 H 5.992913 6.434555 6.878275 6.654508 7.476393 35 H 5.239293 6.208433 6.883217 6.540067 7.701139 36 H 3.341731 4.647634 5.349830 5.256655 6.589840 37 H 2.215700 2.639245 2.473439 3.941369 4.887349 11 12 13 14 15 11 C 0.000000 12 H 1.115527 0.000000 13 H 1.113996 1.797725 0.000000 14 H 1.116644 1.794881 1.818452 0.000000 15 H 2.158607 2.538758 3.098798 2.476165 0.000000 16 H 2.189350 2.502934 2.577240 3.125852 1.823064 17 H 4.607129 5.680151 4.574555 4.615060 4.307747 18 C 5.282760 6.103129 5.039412 5.880472 4.945111 19 H 4.782424 5.650902 4.345713 5.363588 4.902259 20 H 4.894264 5.572479 4.779846 5.619712 4.356003 21 H 6.299958 7.075632 5.976479 6.943720 6.002129 22 O 8.740347 9.716843 8.720323 8.888854 7.878773 23 H 8.066361 9.037657 8.285489 7.975009 6.964489 24 C 5.999567 6.987647 6.327867 5.653324 5.116535 25 C 6.751608 7.801151 6.916589 6.338377 6.198679 26 C 7.199973 8.225890 7.377564 6.601210 6.830512 27 C 6.948059 7.885215 7.279133 6.203546 6.521115 28 C 6.197477 7.060207 6.700201 5.475647 5.484758 29 C 5.690823 6.579804 6.209667 5.177994 4.690620 30 H 5.322206 6.099144 5.993701 4.888859 3.985290 31 N 6.325000 7.018029 6.983299 5.472944 5.586687 32 O 7.186158 7.847969 7.795876 6.239609 6.656287 33 O 5.798274 6.361249 6.604371 5.003025 4.823974 34 H 7.578064 8.473259 7.894563 6.731408 7.311266 35 H 7.988368 9.035839 8.055526 7.380834 7.799507 36 H 7.248278 8.330336 7.278341 6.953117 6.786450 37 H 6.128323 6.971198 6.577021 6.102336 4.666887 16 17 18 19 20 16 H 0.000000 17 H 4.400927 0.000000 18 C 3.995718 2.957148 0.000000 19 H 3.874242 2.796228 1.113921 0.000000 20 H 3.248478 3.512342 1.113577 1.813338 0.000000 21 H 4.927976 3.879437 1.115014 1.797175 1.793096 22 O 7.789305 4.384431 4.506221 5.138960 5.251723 23 H 7.416007 3.875826 5.209023 5.742965 5.745740 24 C 5.963030 2.534603 5.086902 5.230250 5.474464 25 C 6.917517 2.924137 5.610023 5.611935 6.205749 26 C 7.715002 3.940302 6.786274 6.658115 7.368426 27 C 7.669569 4.514106 7.427931 7.286486 7.852768 28 C 6.805973 4.255604 7.033130 6.985554 7.280709 29 C 5.901724 3.351864 5.914957 6.008705 6.110065 30 H 5.348112 3.670888 5.859067 6.048824 5.852550 31 N 7.149011 5.413618 8.076074 8.006006 8.173373 32 O 8.214304 6.375707 9.144250 9.003795 9.295614 33 O 6.520592 5.546089 7.936024 7.925269 7.866415 34 H 8.513144 5.489138 8.433243 8.218180 8.868074 35 H 8.581538 4.619485 7.387098 7.187166 8.076487 36 H 7.255117 2.953188 5.314057 5.333024 6.063484 37 H 5.338992 3.086896 4.374615 4.941764 4.466770 21 22 23 24 25 21 H 0.000000 22 O 4.443798 0.000000 23 H 5.617259 2.331237 0.000000 24 C 5.927000 4.504954 2.716580 0.000000 25 C 6.340817 4.477193 2.885965 1.345359 0.000000 26 C 7.552318 5.708062 4.057221 2.341180 1.341342 27 C 8.306232 6.758877 4.884468 2.711838 2.325115 28 C 7.988997 6.779221 4.787329 2.335250 2.667998 29 C 6.861863 5.776928 3.838252 1.346384 2.313854 30 H 6.844720 6.143606 4.262257 2.108567 3.309597 31 N 9.093669 8.155878 6.105742 3.687168 4.147342 32 O 10.152105 9.058425 6.986902 4.642136 4.832623 33 O 8.989650 8.437182 6.432483 4.049559 4.820270 34 H 9.314006 7.750975 5.895092 3.814825 3.317508 35 H 8.066735 6.029872 4.620018 3.338581 2.120175 36 H 5.888050 3.704084 2.586984 2.129499 1.103445 37 H 5.133714 4.005098 2.510613 2.174303 3.342533 26 27 28 29 30 26 C 0.000000 27 C 1.342608 0.000000 28 C 2.315228 1.342822 0.000000 29 C 2.684767 2.337863 1.346552 0.000000 30 H 3.787343 3.343959 2.137359 1.102812 0.000000 31 N 3.672400 2.440862 1.479896 2.443868 2.671351 32 O 4.046643 2.704999 2.308658 3.519294 3.877245 33 O 4.615164 3.510612 2.307641 2.707989 2.415750 34 H 2.108098 1.103441 2.144128 3.351156 4.272853 35 H 1.103776 2.121782 3.320074 3.788399 4.890823 36 H 2.101790 3.314247 3.770734 3.323649 4.228213 37 H 4.478402 4.756321 4.017303 2.692235 2.472168 31 32 33 34 35 31 N 0.000000 32 O 1.222325 0.000000 33 O 1.221781 2.176130 0.000000 34 H 2.684549 2.426092 3.882605 0.000000 35 H 4.561156 4.719060 5.591113 2.424464 0.000000 36 H 5.249624 5.907727 5.902560 4.205164 2.414347 37 H 5.003682 6.139189 4.879613 5.846449 5.428695 36 37 36 H 0.000000 37 H 3.676001 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.754871 -0.979624 -0.678142 2 7 0 -1.507117 -2.201096 -0.630031 3 6 0 -2.816075 -2.248910 -0.236955 4 7 0 -3.476304 -1.197908 0.089196 5 6 0 -2.946612 -0.052543 0.176383 6 6 0 -1.450791 0.163413 0.099523 7 6 0 -1.095253 1.524503 -0.494378 8 8 0 -0.941244 1.708157 -1.679966 9 8 0 -0.950047 2.484908 0.467411 10 6 0 -0.684897 3.800558 0.013922 11 6 0 0.020764 4.615776 1.106552 12 1 0 0.123859 5.681945 0.795013 13 1 0 -0.562002 4.599456 2.055818 14 1 0 1.050657 4.230477 1.300865 15 1 0 -0.023753 3.784289 -0.884988 16 1 0 -1.661625 4.274912 -0.252356 17 1 0 -1.091597 0.145246 1.157990 18 6 0 -3.856575 1.058002 0.641758 19 1 0 -3.521450 1.445688 1.630803 20 1 0 -3.868268 1.896401 -0.091047 21 1 0 -4.909030 0.708691 0.758280 22 8 0 -3.357620 -3.327500 -0.266232 23 1 0 -1.150980 -3.087731 -0.978915 24 6 0 0.625737 -1.229873 -0.100592 25 6 0 0.778025 -2.090693 0.922046 26 6 0 1.979260 -2.302637 1.480001 27 6 0 3.055121 -1.634265 1.034583 28 6 0 2.909654 -0.759684 0.026060 29 6 0 1.706762 -0.562243 -0.546017 30 1 0 1.575625 0.165590 -1.364099 31 7 0 4.078527 0.017807 -0.442273 32 8 0 5.168071 -0.280677 0.024501 33 8 0 3.858815 0.940183 -1.212791 34 1 0 4.026686 -1.802989 1.529735 35 1 0 2.077855 -3.006493 2.324506 36 1 0 -0.092217 -2.627979 1.336282 37 1 0 -0.684795 -0.750376 -1.767980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3424090 0.2178086 0.1480573 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1830.5330701469 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 2.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.76960658 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22099 -19.18973 -19.18951 -19.17016 -19.09879 Alpha occ. eigenvalues -- -14.58021 -14.35912 -14.33827 -10.35049 -10.29456 Alpha occ. eigenvalues -- -10.28385 -10.26574 -10.26285 -10.25337 -10.25285 Alpha occ. eigenvalues -- -10.21906 -10.21784 -10.21744 -10.21333 -10.21312 Alpha occ. eigenvalues -- -10.21229 -10.20701 -1.23876 -1.12976 -1.06651 Alpha occ. eigenvalues -- -1.06387 -1.04907 -0.97257 -0.93921 -0.91726 Alpha occ. eigenvalues -- -0.84011 -0.82272 -0.80058 -0.78161 -0.75773 Alpha occ. eigenvalues -- -0.71700 -0.70206 -0.66497 -0.65025 -0.63669 Alpha occ. eigenvalues -- -0.60544 -0.59099 -0.57317 -0.56336 -0.55498 Alpha occ. eigenvalues -- -0.54387 -0.54314 -0.52469 -0.51687 -0.50630 Alpha occ. eigenvalues -- -0.50192 -0.49074 -0.47508 -0.47285 -0.46245 Alpha occ. eigenvalues -- -0.45233 -0.44928 -0.43655 -0.43112 -0.42285 Alpha occ. eigenvalues -- -0.41538 -0.41226 -0.40891 -0.40124 -0.39389 Alpha occ. eigenvalues -- -0.38980 -0.38414 -0.37220 -0.36145 -0.32450 Alpha occ. eigenvalues -- -0.31997 -0.31665 -0.31425 -0.30438 -0.30204 Alpha occ. eigenvalues -- -0.29592 -0.29317 -0.27712 -0.25086 -0.24851 Alpha virt. eigenvalues -- -0.09149 -0.06814 -0.03209 -0.02049 -0.00178 Alpha virt. eigenvalues -- 0.06435 0.07044 0.08208 0.08840 0.09697 Alpha virt. eigenvalues -- 0.10194 0.11644 0.12246 0.12523 0.13115 Alpha virt. eigenvalues -- 0.13406 0.14075 0.14741 0.15220 0.15809 Alpha virt. eigenvalues -- 0.16135 0.17134 0.17698 0.18024 0.19831 Alpha virt. eigenvalues -- 0.20539 0.20689 0.22010 0.22982 0.24844 Alpha virt. eigenvalues -- 0.26710 0.26937 0.28009 0.29062 0.30265 Alpha virt. eigenvalues -- 0.31403 0.32421 0.33207 0.35243 0.36532 Alpha virt. eigenvalues -- 0.40103 0.42234 0.44402 0.46238 0.48113 Alpha virt. eigenvalues -- 0.48215 0.48896 0.49812 0.50063 0.51152 Alpha virt. eigenvalues -- 0.51550 0.53287 0.53633 0.54289 0.55329 Alpha virt. eigenvalues -- 0.55709 0.56399 0.57451 0.57761 0.58530 Alpha virt. eigenvalues -- 0.58823 0.59576 0.59994 0.60785 0.61216 Alpha virt. eigenvalues -- 0.62234 0.62630 0.63522 0.64086 0.65839 Alpha virt. eigenvalues -- 0.66688 0.67576 0.70017 0.70145 0.70777 Alpha virt. eigenvalues -- 0.72030 0.72965 0.74149 0.74926 0.74980 Alpha virt. eigenvalues -- 0.75999 0.76523 0.78874 0.79796 0.80105 Alpha virt. eigenvalues -- 0.80739 0.80881 0.81107 0.82363 0.83143 Alpha virt. eigenvalues -- 0.83380 0.84985 0.85277 0.85487 0.85875 Alpha virt. eigenvalues -- 0.86378 0.87050 0.87607 0.88430 0.89478 Alpha virt. eigenvalues -- 0.89623 0.90289 0.91355 0.92392 0.92558 Alpha virt. eigenvalues -- 0.94235 0.94341 0.94964 0.97656 0.98042 Alpha virt. eigenvalues -- 0.99098 0.99604 1.00290 1.01599 1.03042 Alpha virt. eigenvalues -- 1.04342 1.04849 1.06668 1.07130 1.08986 Alpha virt. eigenvalues -- 1.09989 1.11423 1.12974 1.13858 1.16177 Alpha virt. eigenvalues -- 1.16660 1.19965 1.21126 1.22744 1.23817 Alpha virt. eigenvalues -- 1.24539 1.25542 1.27232 1.28414 1.31776 Alpha virt. 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0.003812 -0.047472 25 C 0.000541 -0.000031 -0.000008 0.005388 -0.039014 0.354767 26 C 0.004563 0.001471 -0.000045 -0.041549 0.360072 -0.043586 27 C -0.049430 0.003109 0.008546 0.346955 -0.039816 0.005609 28 C 0.152002 -0.104610 -0.102657 -0.030575 0.003613 0.000595 29 C -0.035567 0.008552 0.003022 0.006777 0.001359 0.007464 30 H -0.011633 0.000176 0.016768 -0.000141 0.000021 -0.000151 31 N 5.964179 0.302741 0.297772 -0.012189 -0.000091 0.000008 32 O 0.302741 8.267013 -0.103618 0.015532 0.000005 -0.000000 33 O 0.297772 -0.103618 8.269031 0.000161 0.000001 -0.000000 34 H -0.012189 0.015532 0.000161 0.535924 -0.006359 -0.000188 35 H -0.000091 0.000005 0.000001 -0.006359 0.572401 -0.006072 36 H 0.000008 -0.000000 -0.000000 -0.000188 -0.006072 0.569611 37 H 0.000003 0.000000 -0.000000 -0.000000 0.000003 0.000424 37 1 C 0.382959 2 N -0.061171 3 C 0.001531 4 N -0.000231 5 C -0.001028 6 C -0.047411 7 C -0.000627 8 O 0.010560 9 O 0.000343 10 C 0.000005 11 C 0.000000 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000011 16 H -0.000000 17 H 0.004674 18 C -0.000081 19 H 0.000003 20 H -0.000001 21 H 0.000002 22 O -0.000085 23 H -0.001699 24 C -0.045828 25 C 0.006755 26 C -0.000091 27 C -0.000020 28 C -0.000014 29 C -0.004755 30 H 0.005067 31 N 0.000003 32 O 0.000000 33 O -0.000000 34 H -0.000000 35 H 0.000003 36 H 0.000424 37 H 0.566299 Mulliken charges: 1 1 C 0.025235 2 N -0.655586 3 C 0.660626 4 N -0.406187 5 C 0.339318 6 C -0.282296 7 C 0.648287 8 O -0.460409 9 O -0.460738 10 C -0.045942 11 C -0.457880 12 H 0.159328 13 H 0.158273 14 H 0.163835 15 H 0.176957 16 H 0.151541 17 H 0.203804 18 C -0.519428 19 H 0.177107 20 H 0.171032 21 H 0.197782 22 O -0.490607 23 H 0.339015 24 C 0.126023 25 C -0.161671 26 C -0.131047 27 C -0.153644 28 C 0.293273 29 C -0.228406 30 H 0.188786 31 N 0.383050 32 O -0.390357 33 O -0.390722 34 H 0.179786 35 H 0.150253 36 H 0.157185 37 H 0.184425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209660 2 N -0.316571 3 C 0.660626 4 N -0.406187 5 C 0.339318 6 C -0.078492 7 C 0.648287 8 O -0.460409 9 O -0.460738 10 C 0.282557 11 C 0.023556 18 C 0.026493 22 O -0.490607 24 C 0.126023 25 C -0.004486 26 C 0.019205 27 C 0.026142 28 C 0.293273 29 C -0.039620 31 N 0.383050 32 O -0.390357 33 O -0.390722 Electronic spatial extent (au): = 7181.0467 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0959 Y= 3.0834 Z= 2.9182 Tot= 4.2465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.4336 YY= -122.5380 ZZ= -124.4738 XY= -26.2212 XZ= 2.6260 YZ= 2.4833 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2851 YY= 12.6105 ZZ= 10.6747 XY= -26.2212 XZ= 2.6260 YZ= 2.4833 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.7202 YYY= 100.4770 ZZZ= 2.0722 XYY= 61.8951 XXY= 67.2502 XXZ= 24.4305 XZZ= 6.9295 YZZ= -19.1619 YYZ= 10.7230 XYZ= -2.9058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5986.4385 YYYY= -3265.8203 ZZZZ= -606.6905 XXXY= -358.2303 XXXZ= 41.3760 YYYX= -207.3439 YYYZ= -9.5191 ZZZX= -9.2232 ZZZY= 4.0616 XXYY= -1628.2460 XXZZ= -928.8843 YYZZ= -648.2691 XXYZ= -0.8094 YYXZ= 13.8269 ZZXY= -4.4028 N-N= 1.830533070147D+03 E-N=-6.185719083373D+03 KE= 1.074159420468D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023438566 0.020709342 -0.002243051 2 7 0.013156989 -0.009091467 -0.002618567 3 6 -0.103251712 0.006751061 0.047658131 4 7 0.099297554 0.007861639 -0.039034923 5 6 0.025877849 -0.013554817 -0.007501932 6 6 -0.001292311 -0.009275883 -0.003895170 7 6 -0.001901102 -0.006004407 -0.008081380 8 8 0.003367537 0.000406844 -0.001707500 9 8 -0.011499686 0.000155337 0.023451277 10 6 0.005832777 0.015971210 -0.031377031 11 6 0.001707514 -0.009153947 -0.001427532 12 1 -0.004054659 -0.001823950 0.012439790 13 1 -0.008985197 0.006433782 -0.003929721 14 1 0.011870494 0.005373932 0.004625390 15 1 0.011317885 -0.004245780 0.009739442 16 1 -0.012383586 -0.004519822 -0.001977980 17 1 0.001408459 0.011493865 0.000539192 18 6 0.012830408 0.005186697 -0.007542672 19 1 -0.003270073 0.010698027 0.000156108 20 1 -0.001250770 -0.010197356 0.002778824 21 1 -0.014585977 -0.001629696 -0.007778679 22 8 -0.001870205 -0.002612347 0.048676340 23 1 0.002936298 -0.000370744 -0.007820342 24 6 0.029725330 0.033248028 0.010229457 25 6 0.033645471 -0.018282431 0.060533991 26 6 -0.010201843 -0.053881787 0.031686799 27 6 -0.048739226 -0.053066075 -0.021963697 28 6 -0.021667538 0.010051636 -0.037822683 29 6 0.013113637 0.058980928 -0.037372813 30 1 -0.006016921 -0.009774331 0.002674985 31 7 0.010118382 -0.006665476 0.008402106 32 8 -0.009097204 -0.003140621 -0.004243142 33 8 -0.000993935 0.009454192 -0.007167753 34 1 0.005730249 0.012552568 -0.000448355 35 1 0.000862005 0.009160717 -0.005844876 36 1 -0.005052809 0.005408593 -0.008037951 37 1 0.006754483 -0.012607461 -0.013754079 ------------------------------------------------------------------- Cartesian Forces: Max 0.103251712 RMS 0.022957823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121493335 RMS 0.015460324 Search for a local minimum. Step number 1 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00302 0.00409 0.00537 0.00545 0.00635 Eigenvalues --- 0.00643 0.00661 0.00853 0.01094 0.01468 Eigenvalues --- 0.01472 0.01536 0.01880 0.02129 0.02165 Eigenvalues --- 0.02502 0.02761 0.02798 0.02804 0.02825 Eigenvalues --- 0.02837 0.02847 0.02852 0.02858 0.03971 Eigenvalues --- 0.04411 0.04987 0.05087 0.05346 0.05395 Eigenvalues --- 0.05570 0.05893 0.06474 0.06986 0.07129 Eigenvalues --- 0.07189 0.11382 0.13804 0.13814 0.15898 Eigenvalues --- 0.15991 0.15993 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16933 0.18980 0.22000 0.22088 0.22237 Eigenvalues --- 0.23464 0.23492 0.24609 0.24679 0.24963 Eigenvalues --- 0.24972 0.24993 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27320 0.28962 0.29703 Eigenvalues --- 0.30313 0.30626 0.31423 0.31768 0.31778 Eigenvalues --- 0.31907 0.31975 0.31984 0.32022 0.32075 Eigenvalues --- 0.32181 0.32188 0.32224 0.33268 0.33304 Eigenvalues --- 0.33304 0.33373 0.34581 0.38993 0.42969 Eigenvalues --- 0.44790 0.49466 0.49818 0.50153 0.51571 Eigenvalues --- 0.55847 0.56266 0.56324 0.56735 0.68512 Eigenvalues --- 0.75241 0.94360 0.94599 1.00156 1.01256 RFO step: Lambda=-7.73007423D-02 EMin= 3.02305708D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.08037451 RMS(Int)= 0.00111278 Iteration 2 RMS(Cart)= 0.00220778 RMS(Int)= 0.00020498 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00020498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71239 0.02269 0.00000 0.03463 0.03471 2.74710 R2 2.92487 0.00712 0.00000 0.00310 0.00291 2.92778 R3 2.86732 0.01281 0.00000 0.02707 0.02707 2.89439 R4 2.10873 -0.01024 0.00000 -0.02090 -0.02090 2.08783 R5 2.58428 0.01752 0.00000 0.02876 0.02903 2.61331 R6 1.92221 -0.00675 0.00000 -0.01043 -0.01043 1.91178 R7 2.42510 0.12149 0.00000 0.12952 0.12973 2.55483 R8 2.28140 0.04853 0.00000 0.03610 0.03610 2.31750 R9 2.39036 0.02505 0.00000 0.02651 0.02646 2.41682 R10 2.85969 0.01264 0.00000 0.02079 0.02051 2.88020 R11 2.85212 -0.00233 0.00000 -0.00482 -0.00482 2.84730 R12 2.88559 -0.00112 0.00000 -0.00243 -0.00243 2.88316 R13 2.11253 -0.01141 0.00000 -0.02342 -0.02342 2.08911 R14 2.28576 -0.00038 0.00000 -0.00029 -0.00029 2.28548 R15 2.58312 -0.01524 0.00000 -0.02084 -0.02084 2.56229 R16 2.67708 0.01491 0.00000 0.02385 0.02385 2.70092 R17 2.90082 -0.00837 0.00000 -0.01850 -0.01850 2.88233 R18 2.10890 -0.01404 0.00000 -0.02867 -0.02867 2.08023 R19 2.11271 -0.01299 0.00000 -0.02666 -0.02666 2.08605 R20 2.10804 -0.01281 0.00000 -0.02613 -0.02613 2.08191 R21 2.10515 -0.01162 0.00000 -0.02360 -0.02360 2.08155 R22 2.11015 -0.01361 0.00000 -0.02784 -0.02784 2.08231 R23 2.10500 -0.01018 0.00000 -0.02068 -0.02068 2.08432 R24 2.10436 -0.00952 0.00000 -0.01931 -0.01931 2.08505 R25 2.10707 -0.01536 0.00000 -0.03129 -0.03129 2.07578 R26 2.54236 0.06187 0.00000 0.07923 0.07926 2.62162 R27 2.54430 0.05706 0.00000 0.07262 0.07261 2.61691 R28 2.53477 0.06159 0.00000 0.07797 0.07800 2.61277 R29 2.08521 -0.01037 0.00000 -0.02048 -0.02048 2.06473 R30 2.53716 0.05801 0.00000 0.07326 0.07327 2.61043 R31 2.08584 -0.01087 0.00000 -0.02150 -0.02150 2.06433 R32 2.53757 0.05341 0.00000 0.06679 0.06676 2.60433 R33 2.08520 -0.01232 0.00000 -0.02434 -0.02434 2.06086 R34 2.54462 0.05055 0.00000 0.06382 0.06378 2.60840 R35 2.79660 0.00256 0.00000 0.00490 0.00490 2.80150 R36 2.08401 -0.01067 0.00000 -0.02104 -0.02104 2.06298 R37 2.30986 0.00961 0.00000 0.00763 0.00763 2.31749 R38 2.30883 0.01090 0.00000 0.00864 0.00864 2.31747 A1 1.95625 -0.00032 0.00000 -0.02205 -0.02208 1.93417 A2 1.90049 0.00458 0.00000 0.03626 0.03642 1.93692 A3 1.81365 0.00695 0.00000 0.04435 0.04422 1.85787 A4 1.91736 -0.00086 0.00000 0.00061 0.00036 1.91772 A5 1.94682 -0.00592 0.00000 -0.03041 -0.03031 1.91651 A6 1.92676 -0.00396 0.00000 -0.02614 -0.02728 1.89948 A7 2.14246 0.01975 0.00000 0.04880 0.04903 2.19148 A8 2.14932 -0.01450 0.00000 -0.04054 -0.04063 2.10869 A9 1.98584 -0.00526 0.00000 -0.00927 -0.00944 1.97640 A10 2.13750 -0.02945 0.00000 -0.05643 -0.05614 2.08136 A11 2.04162 0.01826 0.00000 0.03734 0.03704 2.07866 A12 2.10258 0.01139 0.00000 0.02045 0.02015 2.12273 A13 2.14557 -0.00823 0.00000 0.00252 0.00270 2.14827 A14 2.14081 0.00161 0.00000 0.00001 -0.00045 2.14036 A15 2.02088 0.01263 0.00000 0.03580 0.03596 2.05684 A16 2.10205 -0.01372 0.00000 -0.03076 -0.03076 2.07129 A17 1.94397 0.01685 0.00000 0.02807 0.02779 1.97176 A18 1.93710 -0.00924 0.00000 -0.01696 -0.01678 1.92031 A19 1.89574 -0.00056 0.00000 0.00550 0.00537 1.90111 A20 1.95747 -0.00596 0.00000 -0.00564 -0.00532 1.95215 A21 1.84128 -0.00361 0.00000 -0.00723 -0.00747 1.83381 A22 1.88381 0.00259 0.00000 -0.00376 -0.00383 1.87998 A23 2.14863 0.00701 0.00000 0.01745 0.01740 2.16603 A24 1.95772 -0.00756 0.00000 -0.01863 -0.01868 1.93904 A25 2.17664 0.00058 0.00000 0.00151 0.00147 2.17811 A26 2.03438 0.00268 0.00000 0.00665 0.00665 2.04103 A27 1.92986 -0.00983 0.00000 -0.02623 -0.02611 1.90375 A28 1.93392 -0.00133 0.00000 -0.01000 -0.00976 1.92416 A29 1.88259 0.00399 0.00000 0.01047 0.01051 1.89310 A30 1.88466 0.00917 0.00000 0.03267 0.03260 1.91726 A31 1.92390 0.00213 0.00000 0.00676 0.00669 1.93059 A32 1.90913 -0.00421 0.00000 -0.01402 -0.01422 1.89491 A33 1.92972 -0.00453 0.00000 -0.01498 -0.01498 1.91475 A34 1.93721 0.00215 0.00000 0.00717 0.00719 1.94440 A35 1.94400 -0.00051 0.00000 -0.00207 -0.00207 1.94193 A36 1.87583 0.00152 0.00000 0.00578 0.00581 1.88165 A37 1.86831 0.00278 0.00000 0.00985 0.00983 1.87814 A38 1.90620 -0.00132 0.00000 -0.00540 -0.00540 1.90080 A39 1.92674 0.00086 0.00000 0.00192 0.00192 1.92867 A40 1.93629 0.00341 0.00000 0.01115 0.01120 1.94749 A41 1.95066 -0.00876 0.00000 -0.02841 -0.02837 1.92229 A42 1.90225 -0.00407 0.00000 -0.01679 -0.01678 1.88547 A43 1.87572 0.00469 0.00000 0.01697 0.01697 1.89269 A44 1.86996 0.00400 0.00000 0.01561 0.01570 1.88566 A45 2.09192 0.00837 0.00000 0.02036 0.02035 2.11227 A46 2.12099 -0.00826 0.00000 -0.02091 -0.02093 2.10007 A47 2.06902 -0.00009 0.00000 0.00069 0.00072 2.06974 A48 2.11608 -0.00308 0.00000 -0.00553 -0.00548 2.11060 A49 2.10323 -0.00154 0.00000 -0.00773 -0.00776 2.09547 A50 2.06370 0.00463 0.00000 0.01335 0.01332 2.07702 A51 2.09551 0.00095 0.00000 0.00475 0.00478 2.10028 A52 2.09326 0.00018 0.00000 -0.00008 -0.00010 2.09315 A53 2.09405 -0.00111 0.00000 -0.00447 -0.00450 2.08955 A54 2.07897 -0.00302 0.00000 -0.00876 -0.00878 2.07019 A55 2.07209 0.00789 0.00000 0.02623 0.02623 2.09833 A56 2.13175 -0.00485 0.00000 -0.01731 -0.01731 2.11444 A57 2.10755 0.00603 0.00000 0.01275 0.01269 2.12025 A58 2.08781 -0.00245 0.00000 -0.00495 -0.00492 2.08289 A59 2.08758 -0.00357 0.00000 -0.00772 -0.00770 2.07988 A60 2.09901 -0.00079 0.00000 -0.00382 -0.00387 2.09514 A61 2.06827 0.00552 0.00000 0.01951 0.01952 2.08779 A62 2.11549 -0.00471 0.00000 -0.01547 -0.01547 2.10002 A63 2.04305 0.00283 0.00000 0.00785 0.00727 2.05032 A64 2.04223 0.00283 0.00000 0.00784 0.00725 2.04949 A65 2.19626 -0.00530 0.00000 -0.01230 -0.01288 2.18338 D1 0.26359 -0.00045 0.00000 0.00860 0.00888 0.27247 D2 -2.99833 -0.00092 0.00000 -0.00288 -0.00269 -3.00102 D3 2.38860 0.00141 0.00000 0.01994 0.01962 2.40822 D4 -0.87332 0.00095 0.00000 0.00846 0.00804 -0.86528 D5 -1.84101 0.00253 0.00000 0.02936 0.03028 -1.81073 D6 1.18026 0.00207 0.00000 0.01788 0.01870 1.19896 D7 -0.44650 -0.00324 0.00000 -0.00274 -0.00267 -0.44917 D8 -2.64088 -0.00113 0.00000 -0.00365 -0.00368 -2.64456 D9 1.57398 0.00153 0.00000 0.00759 0.00757 1.58154 D10 -2.56182 -0.00824 0.00000 -0.03446 -0.03423 -2.59606 D11 1.52699 -0.00612 0.00000 -0.03537 -0.03524 1.49174 D12 -0.54134 -0.00347 0.00000 -0.02413 -0.02400 -0.56534 D13 1.57901 0.00145 0.00000 0.01919 0.01942 1.59843 D14 -0.61536 0.00357 0.00000 0.01828 0.01841 -0.59695 D15 -2.68369 0.00622 0.00000 0.02952 0.02965 -2.65404 D16 -0.61152 0.00202 0.00000 0.01864 0.01836 -0.59316 D17 2.58458 0.00165 0.00000 0.01536 0.01509 2.59966 D18 1.53695 0.00406 0.00000 0.01534 0.01516 1.55211 D19 -1.55013 0.00369 0.00000 0.01206 0.01188 -1.53825 D20 -2.59208 -0.00669 0.00000 -0.04040 -0.03994 -2.63202 D21 0.60402 -0.00706 0.00000 -0.04368 -0.04322 0.56080 D22 0.02816 -0.00255 0.00000 -0.01621 -0.01596 0.01220 D23 3.11145 0.00187 0.00000 0.01123 0.01116 3.12261 D24 -3.00338 -0.00134 0.00000 -0.00325 -0.00278 -3.00616 D25 0.07991 0.00308 0.00000 0.02419 0.02434 0.10425 D26 -0.10072 0.00246 0.00000 0.00619 0.00575 -0.09497 D27 3.10116 -0.00227 0.00000 -0.02261 -0.02254 3.07862 D28 -0.15680 0.00172 0.00000 0.01016 0.01005 -0.14675 D29 -3.08828 0.00053 0.00000 -0.01328 -0.01402 -3.10230 D30 0.43245 0.00193 0.00000 -0.00171 -0.00175 0.43070 D31 2.61549 -0.00183 0.00000 -0.00677 -0.00662 2.60887 D32 -1.62124 -0.00401 0.00000 -0.01857 -0.01833 -1.63958 D33 -2.92873 0.00634 0.00000 0.03073 0.03032 -2.89840 D34 -0.74568 0.00258 0.00000 0.02566 0.02546 -0.72023 D35 1.30077 0.00040 0.00000 0.01386 0.01374 1.31451 D36 1.99935 0.00262 0.00000 0.01952 0.01951 2.01887 D37 -2.17318 0.00032 0.00000 0.00705 0.00707 -2.16611 D38 -0.08734 0.00186 0.00000 0.01543 0.01538 -0.07196 D39 -0.93713 -0.00044 0.00000 -0.00712 -0.00710 -0.94424 D40 1.17352 -0.00273 0.00000 -0.01959 -0.01955 1.15397 D41 -3.02383 -0.00120 0.00000 -0.01121 -0.01123 -3.03506 D42 0.62720 0.00597 0.00000 0.01751 0.01749 0.64469 D43 -2.49381 0.00420 0.00000 0.00058 0.00051 -2.49330 D44 -1.55962 -0.00462 0.00000 -0.00218 -0.00216 -1.56178 D45 1.60255 -0.00640 0.00000 -0.01912 -0.01914 1.58341 D46 2.70272 0.00151 0.00000 0.01202 0.01209 2.71481 D47 -0.41829 -0.00027 0.00000 -0.00491 -0.00489 -0.42319 D48 -3.08840 0.00003 0.00000 0.00119 0.00113 -3.08727 D49 0.07416 -0.00187 0.00000 -0.01628 -0.01621 0.05795 D50 -2.72460 -0.00205 0.00000 -0.00948 -0.00959 -2.73419 D51 -0.63552 0.00216 0.00000 0.00782 0.00793 -0.62759 D52 1.45371 -0.00129 0.00000 -0.00867 -0.00867 1.44504 D53 -3.02761 -0.00089 0.00000 -0.00520 -0.00526 -3.03287 D54 -0.94753 -0.00055 0.00000 -0.00307 -0.00316 -0.95069 D55 1.18054 -0.00109 0.00000 -0.00641 -0.00649 1.17405 D56 1.13711 0.00089 0.00000 0.00225 0.00240 1.13950 D57 -3.06600 0.00123 0.00000 0.00437 0.00450 -3.06150 D58 -0.93793 0.00069 0.00000 0.00104 0.00117 -0.93676 D59 -0.94754 -0.00079 0.00000 -0.00448 -0.00453 -0.95207 D60 1.13253 -0.00045 0.00000 -0.00235 -0.00242 1.13011 D61 -3.02258 -0.00099 0.00000 -0.00568 -0.00575 -3.02834 D62 -3.10640 0.00017 0.00000 -0.00051 -0.00059 -3.10698 D63 0.01477 0.00086 0.00000 0.00533 0.00526 0.02003 D64 -0.01769 0.00027 0.00000 0.00197 0.00195 -0.01574 D65 3.10347 0.00096 0.00000 0.00781 0.00779 3.11127 D66 3.08842 0.00090 0.00000 0.00562 0.00557 3.09400 D67 -0.02217 -0.00007 0.00000 -0.00187 -0.00196 -0.02413 D68 0.00064 0.00028 0.00000 0.00178 0.00175 0.00239 D69 -3.10995 -0.00070 0.00000 -0.00571 -0.00578 -3.11573 D70 0.01924 -0.00055 0.00000 -0.00415 -0.00413 0.01511 D71 3.13130 0.00040 0.00000 0.00364 0.00370 3.13501 D72 -3.10237 -0.00116 0.00000 -0.00962 -0.00968 -3.11205 D73 0.00969 -0.00021 0.00000 -0.00183 -0.00185 0.00785 D74 -0.00340 0.00028 0.00000 0.00254 0.00256 -0.00085 D75 3.10957 0.00099 0.00000 0.00832 0.00839 3.11796 D76 -3.11545 -0.00069 0.00000 -0.00533 -0.00533 -3.12079 D77 -0.00248 0.00001 0.00000 0.00045 0.00050 -0.00198 D78 -0.01352 0.00014 0.00000 0.00093 0.00091 -0.01261 D79 3.10446 0.00064 0.00000 0.00497 0.00494 3.10941 D80 -3.12547 -0.00081 0.00000 -0.00580 -0.00573 -3.13120 D81 -0.00749 -0.00030 0.00000 -0.00175 -0.00170 -0.00918 D82 0.01497 -0.00041 0.00000 -0.00311 -0.00308 0.01188 D83 3.12471 0.00078 0.00000 0.00522 0.00513 3.12984 D84 -3.10302 -0.00094 0.00000 -0.00719 -0.00714 -3.11017 D85 0.00672 0.00025 0.00000 0.00114 0.00107 0.00779 D86 0.13350 0.00235 0.00000 0.02359 0.02362 0.15712 D87 -2.95024 -0.00380 0.00000 -0.03584 -0.03581 -2.98605 D88 -3.03143 0.00298 0.00000 0.02786 0.02783 -3.00360 D89 0.16802 -0.00317 0.00000 -0.03156 -0.03159 0.13642 Item Value Threshold Converged? Maximum Force 0.121493 0.000450 NO RMS Force 0.015460 0.000300 NO Maximum Displacement 0.256686 0.001800 NO RMS Displacement 0.080411 0.001200 NO Predicted change in Energy=-4.155449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015415 -0.012085 0.043099 2 7 0 0.054062 -0.003592 1.496263 3 6 0 1.199510 0.034485 2.270163 4 7 0 2.406208 0.081802 1.662351 5 6 0 2.553664 -0.008054 0.395137 6 6 0 1.406006 -0.363463 -0.542707 7 6 0 1.573236 0.282276 -1.914864 8 8 0 1.148047 1.376488 -2.205753 9 8 0 2.253812 -0.532683 -2.758153 10 6 0 2.541535 -0.021282 -4.061414 11 6 0 2.757955 -1.188969 -5.018540 12 1 0 3.089562 -0.809693 -5.998298 13 1 0 3.532032 -1.877451 -4.644219 14 1 0 1.825011 -1.753262 -5.177902 15 1 0 1.708830 0.604510 -4.417465 16 1 0 3.449351 0.603679 -3.999226 17 1 0 1.472518 -1.458880 -0.676072 18 6 0 3.957078 0.007044 -0.152972 19 1 0 4.192428 -0.954735 -0.638923 20 1 0 4.092918 0.808744 -0.898777 21 1 0 4.678417 0.171889 0.658876 22 8 0 1.093453 0.057839 3.491712 23 1 0 -0.796145 0.088098 2.036838 24 6 0 -1.032244 -1.003681 -0.471768 25 6 0 -1.292581 -2.185383 0.206769 26 6 0 -2.209382 -3.097970 -0.281387 27 6 0 -2.871770 -2.854409 -1.468875 28 6 0 -2.598989 -1.687483 -2.149444 29 6 0 -1.697125 -0.762978 -1.662438 30 1 0 -1.487143 0.150166 -2.222654 31 7 0 -3.269841 -1.428873 -3.445923 32 8 0 -4.171025 -2.191193 -3.778637 33 8 0 -2.881167 -0.467952 -4.101287 34 1 0 -3.578177 -3.585593 -1.863433 35 1 0 -2.397226 -4.026219 0.263042 36 1 0 -0.760675 -2.412893 1.133646 37 1 0 -0.275196 1.007409 -0.268080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453702 0.000000 3 C 2.522709 1.382903 0.000000 4 N 2.889063 2.359548 1.351959 0.000000 5 C 2.562549 2.731392 2.313279 1.278925 0.000000 6 C 1.549316 2.472783 2.848374 2.461899 1.524134 7 C 2.519341 3.745050 4.208981 3.678383 2.526190 8 O 2.875470 4.099554 4.673055 4.268655 3.264559 9 O 3.623322 4.818598 5.168867 4.465610 3.210667 10 C 4.819585 6.088974 6.472481 5.726293 4.456588 11 C 5.875949 7.152539 7.553197 6.809765 5.544745 12 H 6.825323 8.126038 8.523636 7.742563 6.465742 13 H 6.149564 7.301584 7.543529 6.699178 5.463237 14 H 5.793547 7.123347 7.685112 7.105935 5.885189 15 H 4.810871 6.170917 6.731173 6.141964 4.924441 16 H 5.339614 6.488232 6.685132 5.780481 4.526245 17 H 2.175678 2.974714 3.314359 2.951899 2.102679 18 C 3.946583 4.237171 3.671037 2.388762 1.506726 19 H 4.336034 4.752869 4.289393 3.092063 2.156625 20 H 4.264613 4.765339 4.360443 3.151636 2.170409 21 H 4.707082 4.702836 3.836394 2.485561 2.148607 22 O 3.613860 2.250761 1.226367 2.251768 3.424227 23 H 2.154915 1.011672 2.009963 3.224181 3.731708 24 C 1.531646 2.460363 3.684657 4.189951 3.821195 25 C 2.541823 2.869923 3.923764 4.576012 4.423781 26 C 3.818075 4.225919 5.286135 5.932347 5.717680 27 C 4.324431 5.047741 6.237101 6.803158 6.404030 28 C 3.801225 4.813039 6.076733 6.535453 5.987086 29 C 2.530907 3.690625 4.948918 5.348384 4.782544 30 H 2.723535 4.028560 5.236114 5.500557 4.817259 31 N 4.997346 6.124129 7.402037 7.784224 7.119387 32 O 6.072928 7.103628 8.389533 8.833508 8.210233 33 O 5.076804 6.337489 7.582858 7.840797 7.068714 34 H 5.414677 6.108310 7.281337 7.854540 7.449791 35 H 4.688548 4.869413 5.783974 6.473552 6.377649 36 H 2.748724 2.569051 3.335214 4.065978 4.160947 37 H 1.104832 2.059960 3.092574 3.431215 3.077900 6 7 8 9 10 6 C 0.000000 7 C 1.525700 0.000000 8 O 2.420680 1.209422 0.000000 9 O 2.378154 1.355904 2.274378 0.000000 10 C 3.713195 2.374327 2.709068 1.429267 0.000000 11 C 4.747875 3.633308 4.133418 2.407119 1.525261 12 H 5.726863 4.490664 4.788764 3.357641 2.161815 13 H 4.861538 3.993830 4.713556 2.645655 2.183142 14 H 4.857174 3.854117 4.368899 2.743878 2.181675 15 H 4.005300 2.526901 2.408754 2.084113 1.100811 16 H 4.130151 2.822706 3.018240 2.064193 1.103890 17 H 1.105509 2.139246 3.237980 2.409008 3.830147 18 C 2.607132 2.977031 3.738976 3.159017 4.156980 19 H 2.850090 3.165184 4.142199 2.903015 3.912829 20 H 2.953024 2.767381 3.271511 2.939220 3.619117 21 H 3.526907 4.034658 4.703261 4.248672 5.185047 22 O 4.068380 5.432461 5.848327 6.384040 7.691094 23 H 3.421611 4.611683 4.841426 5.716602 6.952751 24 C 2.521899 3.244186 3.664093 4.030826 5.159706 25 C 3.341179 4.336309 4.946094 4.909082 6.131979 26 C 4.540578 5.329401 5.915766 5.712720 6.806308 27 C 5.036067 5.458551 5.882380 5.772715 6.637148 28 C 4.513825 4.619788 4.840596 5.025313 5.732089 29 C 3.323075 3.442606 3.601042 4.106523 4.926605 30 H 3.384723 3.078654 2.906609 3.840285 4.431781 31 N 5.606006 5.359811 5.378271 5.637990 6.011009 32 O 6.701875 6.525967 6.595062 6.713463 7.060237 33 O 5.572635 5.018466 4.819707 5.308127 5.441213 34 H 6.080174 6.442058 6.861240 6.643258 7.415275 35 H 5.341310 6.250678 6.917597 6.554737 7.689721 36 H 3.421232 4.690895 5.399464 5.269575 6.604017 37 H 2.186583 2.579616 2.432369 3.868880 4.835449 11 12 13 14 15 11 C 0.000000 12 H 1.101698 0.000000 13 H 1.101507 1.780285 0.000000 14 H 1.101911 1.778331 1.792808 0.000000 15 H 2.162989 2.530894 3.087978 2.480091 0.000000 16 H 2.174998 2.474542 2.564928 3.095630 1.790066 17 H 4.536764 5.600210 4.490321 4.525194 4.279187 18 C 5.151902 5.965524 4.889098 5.735356 4.857724 19 H 4.614502 5.473596 4.162923 5.181182 4.782979 20 H 4.769218 5.443453 4.643121 5.478886 4.255203 21 H 6.145988 6.914183 5.799725 6.776142 5.897019 22 O 8.760679 9.736393 8.711222 8.886927 7.951894 23 H 8.002555 8.970404 8.199574 7.893892 6.942593 24 C 5.922253 6.897061 6.245433 5.556390 5.066388 25 C 6.686070 7.720010 6.848634 6.237049 6.178633 26 C 7.124559 8.123921 7.313536 6.485401 6.794695 27 C 6.860584 7.761057 7.214287 6.085159 6.452921 28 C 6.097301 6.924146 6.621888 5.361684 5.380934 29 C 5.593981 6.458655 6.121858 5.073912 4.589196 30 H 5.256532 6.010245 5.930205 4.829792 3.903571 31 N 6.234180 6.880407 6.921171 5.390964 5.464952 32 O 7.110034 7.716966 7.757884 6.172696 6.541923 33 O 5.758552 6.274157 6.588671 4.995922 4.724216 34 H 7.472956 8.322347 7.823400 6.598301 7.213354 35 H 7.907022 8.924979 7.990902 7.252413 7.759542 36 H 7.192228 8.261912 7.217877 6.852482 6.783657 37 H 6.049046 6.889039 6.478271 6.011533 4.616934 16 17 18 19 20 16 H 0.000000 17 H 4.382393 0.000000 18 C 3.925230 2.931826 0.000000 19 H 3.777891 2.766488 1.102976 0.000000 20 H 3.173171 3.472494 1.103359 1.785297 0.000000 21 H 4.836833 3.836571 1.098454 1.785986 1.781762 22 O 7.871616 4.451354 4.635369 5.262233 5.370013 23 H 7.397575 3.860033 5.234019 5.756132 5.748051 24 C 5.925475 2.553974 5.100640 5.227575 5.452935 25 C 6.924967 2.992154 5.700444 5.684630 6.260242 26 C 7.716592 4.049541 6.905275 6.760507 7.440603 27 C 7.636597 4.631293 7.520151 7.362097 7.889903 28 C 6.727074 4.335926 7.059698 6.995852 7.250995 29 C 5.815027 3.391730 5.902663 5.980902 6.047982 30 H 5.266009 3.706823 5.826115 5.998879 5.772647 31 N 7.041658 5.492080 8.070547 7.986834 8.105868 32 O 8.119735 6.481649 9.167538 9.018536 9.251269 33 O 6.421391 5.627487 7.910525 7.890544 7.779710 34 H 8.455634 5.607339 8.521313 8.294766 8.893056 35 H 8.589839 4.737941 7.537735 7.326056 8.176103 36 H 7.291803 3.028592 5.456067 5.459071 6.169850 37 H 5.287409 3.050171 4.350416 4.893587 4.417880 21 22 23 24 25 21 H 0.000000 22 O 4.570550 0.000000 23 H 5.645939 2.384985 0.000000 24 C 5.939021 4.621103 2.746057 0.000000 25 C 6.435367 4.638541 2.960459 1.387302 0.000000 26 C 7.682307 5.924874 4.185981 2.409968 1.382619 27 C 8.407801 6.986531 5.025593 2.793434 2.397752 28 C 8.019012 6.964404 4.891614 2.395176 2.739770 29 C 6.849088 5.918305 3.901376 1.384810 2.383448 30 H 6.805719 6.270724 4.315623 2.145669 3.375609 31 N 9.087718 8.329432 6.203309 3.746095 4.221850 32 O 10.177834 9.253694 7.099629 4.711424 4.916191 33 O 8.956330 8.586483 6.506388 4.108397 4.902297 34 H 9.415522 7.986007 6.037203 3.883913 3.386779 35 H 8.236839 6.268069 4.757880 3.396890 2.147577 36 H 6.040714 3.886230 2.659318 2.153366 1.092605 37 H 5.108387 4.112288 2.535580 2.158493 3.384446 26 27 28 29 30 26 C 0.000000 27 C 1.381379 0.000000 28 C 2.372952 1.378150 0.000000 29 C 2.760778 2.406520 1.380306 0.000000 30 H 3.852341 3.393058 2.149073 1.091680 0.000000 31 N 3.731588 2.469682 1.482491 2.469346 2.677268 32 O 4.111089 2.731835 2.319330 3.555036 3.886678 33 O 4.686142 3.553147 2.318744 2.727083 2.419635 34 H 2.148080 1.090558 2.154862 3.397927 4.296202 35 H 1.092399 2.144264 3.366078 3.853097 4.944606 36 H 2.137849 3.380055 3.832009 3.378941 4.285064 37 H 4.538214 4.806011 4.025170 2.664655 2.454393 31 32 33 34 35 31 N 0.000000 32 O 1.226362 0.000000 33 O 1.226351 2.176556 0.000000 34 H 2.692728 2.442095 3.900448 0.000000 35 H 4.611300 4.780048 5.651799 2.471982 0.000000 36 H 5.313818 5.984159 5.973592 4.277385 2.457452 37 H 5.000206 6.142683 4.864283 5.877968 5.488398 36 37 36 H 0.000000 37 H 3.728135 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.809103 -0.983045 -0.657362 2 7 0 -1.644821 -2.171490 -0.608144 3 6 0 -2.980897 -2.201032 -0.252545 4 7 0 -3.604055 -1.045795 0.071328 5 6 0 -2.993837 0.074286 0.164614 6 6 0 -1.475370 0.190572 0.103618 7 6 0 -1.031429 1.521291 -0.496269 8 8 0 -0.848044 1.705105 -1.677490 9 8 0 -0.867449 2.460716 0.467614 10 6 0 -0.517874 3.777550 0.035697 11 6 0 0.172850 4.510885 1.180922 12 1 0 0.346765 5.561374 0.898142 13 1 0 -0.445192 4.505302 2.092685 14 1 0 1.152153 4.060978 1.410609 15 1 0 0.153806 3.727129 -0.834986 16 1 0 -1.441006 4.304322 -0.262483 17 1 0 -1.142897 0.169169 1.157731 18 6 0 -3.794995 1.279481 0.583983 19 1 0 -3.437919 1.662007 1.554925 20 1 0 -3.716844 2.095732 -0.154276 21 1 0 -4.855675 1.012204 0.684596 22 8 0 -3.579448 -3.271254 -0.271001 23 1 0 -1.303318 -3.059835 -0.951215 24 6 0 0.577823 -1.263346 -0.071011 25 6 0 0.742254 -2.148011 0.984895 26 6 0 1.989451 -2.368859 1.539298 27 6 0 3.095602 -1.694788 1.059439 28 6 0 2.926736 -0.804077 0.021452 29 6 0 1.688498 -0.588389 -0.549062 30 1 0 1.574363 0.129797 -1.363279 31 7 0 4.095478 -0.041426 -0.478733 32 8 0 5.201892 -0.360406 -0.056756 33 8 0 3.880334 0.858361 -1.283739 34 1 0 4.074720 -1.853900 1.512571 35 1 0 2.099249 -3.064438 2.374433 36 1 0 -0.122189 -2.671960 1.399626 37 1 0 -0.698760 -0.722208 -1.725277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3441590 0.2118782 0.1463078 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0087957774 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 3.80D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999878 -0.000532 -0.001807 0.015527 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.80927320 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0089 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 -0.012771191 0.008389558 0.004282649 2 7 0.012995330 -0.007630707 -0.000335464 3 6 -0.049538172 0.002289149 0.027984788 4 7 0.043772602 0.006550859 -0.019056877 5 6 0.005987335 -0.009271954 0.006375372 6 6 -0.002696835 -0.002982032 -0.001668505 7 6 0.000915346 -0.006288960 -0.004768066 8 8 0.000997895 0.002004914 -0.001045729 9 8 -0.006029158 0.000823974 0.013233743 10 6 0.003184288 0.005601422 -0.019068007 11 6 0.000949665 -0.003390949 -0.000337094 12 1 -0.001379840 -0.000290033 0.004066437 13 1 -0.003392000 0.002360973 -0.001132009 14 1 0.004194342 0.001756654 0.002085189 15 1 0.004019886 -0.000849866 0.005012428 16 1 -0.004834602 -0.001499610 0.000742498 17 1 0.000809057 0.004618741 -0.000305840 18 6 0.005006149 0.003996896 -0.001459296 19 1 -0.001996767 0.004256527 -0.000592930 20 1 -0.001192408 -0.004353261 0.000910335 21 1 -0.005345747 -0.000692754 -0.001597704 22 8 0.003739745 -0.001421833 -0.002206796 23 1 -0.001543698 -0.000135298 -0.003498718 24 6 0.007146775 0.007702724 0.003803804 25 6 0.008251163 -0.006350657 0.015926231 26 6 -0.001980549 -0.012652604 0.006476940 27 6 -0.013396184 -0.016920603 -0.004860557 28 6 -0.004385590 0.002511877 -0.010521059 29 6 0.006387028 0.019368755 -0.010053588 30 1 -0.003218420 -0.004089294 0.000762838 31 7 0.002316858 -0.000421952 0.007449381 32 8 -0.002540059 -0.003056264 -0.001523560 33 8 0.001204702 0.003583800 -0.002697787 34 1 0.001925376 0.005537096 -0.000384903 35 1 0.000358715 0.003808769 -0.002072365 36 1 -0.002150097 0.003025263 -0.002856341 37 1 0.004229061 -0.005889320 -0.007069443 ------------------------------------------------------------------- Cartesian Forces: Max 0.049538172 RMS 0.009188706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045265127 RMS 0.004728725 Search for a local minimum. Step number 2 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.97D-02 DEPred=-4.16D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0020D+00 Trust test= 9.55D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00409 0.00537 0.00544 0.00635 Eigenvalues --- 0.00643 0.00644 0.00846 0.01105 0.01459 Eigenvalues --- 0.01471 0.01548 0.01881 0.02129 0.02173 Eigenvalues --- 0.02499 0.02749 0.02797 0.02804 0.02824 Eigenvalues --- 0.02837 0.02847 0.02851 0.02858 0.03904 Eigenvalues --- 0.04392 0.05184 0.05197 0.05391 0.05482 Eigenvalues --- 0.05641 0.05766 0.06487 0.06730 0.07145 Eigenvalues --- 0.07285 0.11306 0.13716 0.13880 0.15822 Eigenvalues --- 0.15962 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.17067 0.19193 0.21995 0.22008 0.22092 Eigenvalues --- 0.23412 0.23477 0.24681 0.24884 0.24905 Eigenvalues --- 0.24982 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25426 0.27335 0.28949 0.29703 Eigenvalues --- 0.30278 0.30721 0.31392 0.31739 0.31773 Eigenvalues --- 0.31897 0.31939 0.31982 0.32032 0.32108 Eigenvalues --- 0.32162 0.32185 0.32216 0.33199 0.33283 Eigenvalues --- 0.33304 0.33360 0.34622 0.39265 0.42620 Eigenvalues --- 0.44811 0.49761 0.50090 0.50472 0.51333 Eigenvalues --- 0.55857 0.56300 0.56687 0.58462 0.64105 Eigenvalues --- 0.75877 0.94310 0.94556 1.00157 1.04538 RFO step: Lambda=-8.21849708D-03 EMin= 3.02302235D-03 Quartic linear search produced a step of 0.47792. Iteration 1 RMS(Cart)= 0.11647906 RMS(Int)= 0.00394812 Iteration 2 RMS(Cart)= 0.00657649 RMS(Int)= 0.00073612 Iteration 3 RMS(Cart)= 0.00001901 RMS(Int)= 0.00073605 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74710 0.00239 0.01659 -0.01395 0.00222 2.74932 R2 2.92778 0.00163 0.00139 -0.00487 -0.00369 2.92409 R3 2.89439 -0.00108 0.01294 -0.02046 -0.00752 2.88687 R4 2.08783 -0.00456 -0.00999 -0.00858 -0.01856 2.06927 R5 2.61331 -0.00073 0.01387 -0.01469 -0.00095 2.61236 R6 1.91178 -0.00058 -0.00498 0.00391 -0.00107 1.91071 R7 2.55483 0.04527 0.06200 0.02504 0.08735 2.64218 R8 2.31750 -0.00255 0.01725 -0.02317 -0.00592 2.31158 R9 2.41682 0.00057 0.01264 -0.01112 0.00193 2.41875 R10 2.88020 0.00635 0.00980 0.01413 0.02404 2.90423 R11 2.84730 -0.00226 -0.00230 -0.00756 -0.00986 2.83743 R12 2.88316 0.00104 -0.00116 0.00638 0.00521 2.88837 R13 2.08911 -0.00449 -0.01119 -0.00698 -0.01817 2.07094 R14 2.28548 0.00171 -0.00014 0.00265 0.00251 2.28799 R15 2.56229 -0.00723 -0.00996 -0.00878 -0.01874 2.54355 R16 2.70092 0.00974 0.01140 0.01943 0.03083 2.73175 R17 2.88233 -0.00322 -0.00884 -0.00534 -0.01418 2.86814 R18 2.08023 -0.00514 -0.01370 -0.00682 -0.02052 2.05971 R19 2.08605 -0.00478 -0.01274 -0.00647 -0.01921 2.06684 R20 2.08191 -0.00413 -0.01249 -0.00369 -0.01618 2.06573 R21 2.08155 -0.00424 -0.01128 -0.00554 -0.01682 2.06473 R22 2.08231 -0.00475 -0.01331 -0.00557 -0.01888 2.06343 R23 2.08432 -0.00388 -0.00988 -0.00555 -0.01544 2.06889 R24 2.08505 -0.00393 -0.00923 -0.00653 -0.01576 2.06929 R25 2.07578 -0.00480 -0.01496 -0.00370 -0.01866 2.05712 R26 2.62162 0.01415 0.03788 -0.00686 0.03102 2.65264 R27 2.61691 0.01272 0.03470 -0.00697 0.02772 2.64463 R28 2.61277 0.01401 0.03728 -0.00700 0.03029 2.64306 R29 2.06473 -0.00410 -0.00979 -0.00609 -0.01588 2.04885 R30 2.61043 0.01279 0.03502 -0.00749 0.02754 2.63797 R31 2.06433 -0.00433 -0.01028 -0.00653 -0.01680 2.04753 R32 2.60433 0.01321 0.03191 -0.00299 0.02891 2.63324 R33 2.06086 -0.00482 -0.01163 -0.00701 -0.01865 2.04221 R34 2.60840 0.01144 0.03048 -0.00557 0.02491 2.63331 R35 2.80150 -0.00325 0.00234 -0.01626 -0.01392 2.78759 R36 2.06298 -0.00443 -0.01005 -0.00717 -0.01722 2.04576 R37 2.31749 0.00418 0.00365 0.00233 0.00598 2.32346 R38 2.31747 0.00463 0.00413 0.00246 0.00659 2.32406 A1 1.93417 -0.00063 -0.01055 -0.01307 -0.02413 1.91003 A2 1.93692 0.00005 0.01741 0.00041 0.01815 1.95506 A3 1.85787 0.00444 0.02113 0.06230 0.08352 1.94140 A4 1.91772 0.00127 0.00017 0.00840 0.00815 1.92587 A5 1.91651 -0.00329 -0.01449 -0.03821 -0.05202 1.86449 A6 1.89948 -0.00188 -0.01304 -0.01954 -0.03491 1.86458 A7 2.19148 0.00702 0.02343 0.00736 0.02926 2.22075 A8 2.10869 -0.00701 -0.01942 -0.02803 -0.04720 2.06149 A9 1.97640 -0.00010 -0.00451 0.01466 0.00987 1.98627 A10 2.08136 -0.00633 -0.02683 0.00741 -0.01981 2.06155 A11 2.07866 0.00722 0.01770 0.01456 0.03218 2.11084 A12 2.12273 -0.00086 0.00963 -0.02148 -0.01193 2.11080 A13 2.14827 -0.00750 0.00129 -0.02841 -0.02621 2.12207 A14 2.14036 0.00288 -0.00021 0.01940 0.01641 2.15677 A15 2.05684 0.00185 0.01718 0.00074 0.01446 2.07130 A16 2.07129 -0.00440 -0.01470 0.00153 -0.01671 2.05457 A17 1.97176 0.00432 0.01328 -0.00791 0.00542 1.97718 A18 1.92031 -0.00317 -0.00802 -0.00260 -0.01030 1.91002 A19 1.90111 0.00072 0.00257 0.01491 0.01696 1.91807 A20 1.95215 -0.00056 -0.00254 0.00759 0.00519 1.95734 A21 1.83381 -0.00134 -0.00357 0.00359 -0.00035 1.83346 A22 1.87998 0.00002 -0.00183 -0.01542 -0.01715 1.86284 A23 2.16603 0.00207 0.00832 0.00184 0.00979 2.17582 A24 1.93904 -0.00157 -0.00893 0.00194 -0.00735 1.93169 A25 2.17811 -0.00051 0.00070 -0.00364 -0.00330 2.17481 A26 2.04103 0.00106 0.00318 0.00220 0.00538 2.04641 A27 1.90375 -0.00354 -0.01248 -0.00834 -0.02052 1.88322 A28 1.92416 -0.00164 -0.00466 -0.02146 -0.02569 1.89847 A29 1.89310 0.00071 0.00502 -0.00950 -0.00437 1.88873 A30 1.91726 0.00489 0.01558 0.03041 0.04563 1.96289 A31 1.93059 0.00161 0.00320 0.01404 0.01683 1.94743 A32 1.89491 -0.00207 -0.00680 -0.00579 -0.01353 1.88137 A33 1.91475 -0.00143 -0.00716 -0.00059 -0.00774 1.90701 A34 1.94440 0.00015 0.00344 -0.00484 -0.00142 1.94298 A35 1.94193 -0.00034 -0.00099 -0.00275 -0.00376 1.93816 A36 1.88165 0.00084 0.00278 0.00580 0.00859 1.89024 A37 1.87814 0.00123 0.00470 0.00835 0.01304 1.89117 A38 1.90080 -0.00038 -0.00258 -0.00525 -0.00786 1.89294 A39 1.92867 -0.00007 0.00092 -0.00460 -0.00372 1.92495 A40 1.94749 0.00034 0.00535 -0.00630 -0.00096 1.94653 A41 1.92229 -0.00350 -0.01356 -0.00820 -0.02172 1.90057 A42 1.88547 -0.00155 -0.00802 -0.01339 -0.02148 1.86399 A43 1.89269 0.00253 0.00811 0.01680 0.02492 1.91760 A44 1.88566 0.00241 0.00750 0.01677 0.02433 1.90999 A45 2.11227 0.00194 0.00973 -0.00074 0.00891 2.12118 A46 2.10007 -0.00351 -0.01000 -0.00800 -0.01810 2.08197 A47 2.06974 0.00159 0.00034 0.00957 0.00991 2.07964 A48 2.11060 -0.00091 -0.00262 -0.00138 -0.00400 2.10661 A49 2.09547 -0.00136 -0.00371 -0.00873 -0.01254 2.08293 A50 2.07702 0.00227 0.00637 0.01035 0.01660 2.09363 A51 2.10028 0.00031 0.00228 0.00041 0.00267 2.10295 A52 2.09315 0.00001 -0.00005 0.00009 -0.00011 2.09304 A53 2.08955 -0.00031 -0.00215 -0.00007 -0.00236 2.08718 A54 2.07019 -0.00178 -0.00420 -0.00586 -0.01009 2.06011 A55 2.09833 0.00424 0.01254 0.01924 0.03164 2.12996 A56 2.11444 -0.00244 -0.00827 -0.01291 -0.02133 2.09311 A57 2.12025 0.00346 0.00607 0.01234 0.01842 2.13866 A58 2.08289 -0.00171 -0.00235 -0.00674 -0.00917 2.07372 A59 2.07988 -0.00174 -0.00368 -0.00532 -0.00908 2.07081 A60 2.09514 -0.00267 -0.00185 -0.01486 -0.01676 2.07838 A61 2.08779 0.00414 0.00933 0.02160 0.03080 2.11859 A62 2.10002 -0.00146 -0.00739 -0.00630 -0.01381 2.08621 A63 2.05032 -0.00023 0.00347 -0.00512 -0.00479 2.04552 A64 2.04949 0.00052 0.00347 -0.00086 -0.00054 2.04894 A65 2.18338 -0.00028 -0.00616 0.00622 -0.00312 2.18026 D1 0.27247 0.00091 0.00425 0.08260 0.08712 0.35960 D2 -3.00102 -0.00008 -0.00129 0.02386 0.02345 -2.97757 D3 2.40822 0.00214 0.00938 0.08452 0.09305 2.50127 D4 -0.86528 0.00115 0.00384 0.02577 0.02938 -0.83590 D5 -1.81073 0.00255 0.01447 0.09830 0.11425 -1.69648 D6 1.19896 0.00156 0.00894 0.03956 0.05057 1.24953 D7 -0.44917 -0.00156 -0.00127 -0.04867 -0.04989 -0.49906 D8 -2.64456 -0.00158 -0.00176 -0.05069 -0.05272 -2.69728 D9 1.58154 -0.00020 0.00362 -0.03934 -0.03589 1.54565 D10 -2.59606 -0.00208 -0.01636 -0.04611 -0.06196 -2.65801 D11 1.49174 -0.00210 -0.01684 -0.04813 -0.06479 1.42696 D12 -0.56534 -0.00072 -0.01147 -0.03677 -0.04796 -0.61330 D13 1.59843 0.00149 0.00928 -0.00352 0.00613 1.60456 D14 -0.59695 0.00147 0.00880 -0.00554 0.00330 -0.59365 D15 -2.65404 0.00285 0.01417 0.00582 0.02013 -2.63391 D16 -0.59316 0.00144 0.00878 0.02101 0.02962 -0.56354 D17 2.59966 0.00099 0.00721 0.00157 0.00868 2.60834 D18 1.55211 0.00156 0.00724 0.01052 0.01701 1.56912 D19 -1.53825 0.00111 0.00568 -0.00892 -0.00394 -1.54219 D20 -2.63202 -0.00286 -0.01909 -0.04322 -0.06149 -2.69351 D21 0.56080 -0.00330 -0.02066 -0.06267 -0.08243 0.47837 D22 0.01220 -0.00065 -0.00763 -0.04169 -0.04875 -0.03655 D23 3.12261 0.00012 0.00533 -0.02444 -0.01930 3.10331 D24 -3.00616 0.00079 -0.00133 0.01601 0.01647 -2.98969 D25 0.10425 0.00156 0.01163 0.03325 0.04591 0.15017 D26 -0.09497 -0.00032 0.00275 -0.03816 -0.03621 -0.13118 D27 3.07862 -0.00125 -0.01077 -0.05653 -0.06647 3.01215 D28 -0.14675 0.00109 0.00481 0.06237 0.06720 -0.07955 D29 -3.10230 -0.00050 -0.00670 -0.07344 -0.08271 3.09817 D30 0.43070 0.00088 -0.00084 -0.01243 -0.01380 0.41689 D31 2.60887 -0.00043 -0.00316 -0.01608 -0.01922 2.58965 D32 -1.63958 -0.00147 -0.00876 -0.02851 -0.03721 -1.67679 D33 -2.89840 0.00313 0.01449 0.12438 0.13790 -2.76050 D34 -0.72023 0.00182 0.01217 0.12074 0.13248 -0.58774 D35 1.31451 0.00078 0.00657 0.10831 0.11449 1.42900 D36 2.01887 0.00216 0.00933 0.09144 0.10049 2.11936 D37 -2.16611 0.00039 0.00338 0.06724 0.07043 -2.09569 D38 -0.07196 0.00131 0.00735 0.07874 0.08582 0.01386 D39 -0.94424 -0.00013 -0.00339 -0.04082 -0.04400 -0.98824 D40 1.15397 -0.00191 -0.00934 -0.06502 -0.07406 1.07990 D41 -3.03506 -0.00099 -0.00537 -0.05353 -0.05867 -3.09373 D42 0.64469 0.00166 0.00836 0.02226 0.03084 0.67553 D43 -2.49330 0.00097 0.00025 -0.01624 -0.01590 -2.50920 D44 -1.56178 -0.00116 -0.00103 0.02895 0.02778 -1.53400 D45 1.58341 -0.00184 -0.00915 -0.00955 -0.01896 1.56445 D46 2.71481 0.00075 0.00578 0.02965 0.03554 2.75034 D47 -0.42319 0.00006 -0.00234 -0.00885 -0.01120 -0.43439 D48 -3.08727 -0.00064 0.00054 -0.02282 -0.02248 -3.10975 D49 0.05795 -0.00134 -0.00775 -0.06166 -0.06921 -0.01126 D50 -2.73419 -0.00131 -0.00458 -0.03109 -0.03580 -2.76999 D51 -0.62759 0.00146 0.00379 -0.01219 -0.00835 -0.63595 D52 1.44504 -0.00158 -0.00414 -0.03748 -0.04154 1.40350 D53 -3.03287 -0.00044 -0.00251 -0.02517 -0.02778 -3.06065 D54 -0.95069 -0.00023 -0.00151 -0.02139 -0.02301 -0.97369 D55 1.17405 -0.00084 -0.00310 -0.03344 -0.03664 1.13742 D56 1.13950 0.00077 0.00115 -0.01237 -0.01085 1.12866 D57 -3.06150 0.00099 0.00215 -0.00858 -0.00607 -3.06757 D58 -0.93676 0.00038 0.00056 -0.02063 -0.01970 -0.95646 D59 -0.95207 -0.00081 -0.00216 -0.03354 -0.03596 -0.98803 D60 1.13011 -0.00059 -0.00116 -0.02975 -0.03119 1.09892 D61 -3.02834 -0.00120 -0.00275 -0.04181 -0.04481 -3.07315 D62 -3.10698 -0.00001 -0.00028 -0.00711 -0.00776 -3.11474 D63 0.02003 0.00057 0.00251 0.01231 0.01449 0.03451 D64 -0.01574 0.00027 0.00093 0.01150 0.01236 -0.00339 D65 3.11127 0.00086 0.00373 0.03092 0.03460 -3.13732 D66 3.09400 0.00050 0.00266 0.01559 0.01804 3.11203 D67 -0.02413 -0.00019 -0.00094 -0.00576 -0.00709 -0.03122 D68 0.00239 0.00006 0.00084 -0.00310 -0.00240 -0.00000 D69 -3.11573 -0.00064 -0.00276 -0.02445 -0.02752 3.13993 D70 0.01511 -0.00036 -0.00197 -0.01106 -0.01290 0.00221 D71 3.13501 0.00034 0.00177 0.01155 0.01365 -3.13453 D72 -3.11205 -0.00091 -0.00463 -0.03012 -0.03504 3.13610 D73 0.00785 -0.00021 -0.00088 -0.00751 -0.00849 -0.00064 D74 -0.00085 0.00008 0.00122 0.00189 0.00318 0.00233 D75 3.11796 0.00076 0.00401 0.02544 0.02991 -3.13531 D76 -3.12079 -0.00062 -0.00255 -0.02068 -0.02331 3.13909 D77 -0.00198 0.00006 0.00024 0.00288 0.00343 0.00145 D78 -0.01261 0.00020 0.00044 0.00641 0.00673 -0.00588 D79 3.10941 0.00062 0.00236 0.02303 0.02524 3.13464 D80 -3.13120 -0.00057 -0.00274 -0.01781 -0.02014 3.13185 D81 -0.00918 -0.00015 -0.00081 -0.00119 -0.00163 -0.01081 D82 0.01188 -0.00028 -0.00147 -0.00583 -0.00714 0.00474 D83 3.12984 0.00050 0.00245 0.01605 0.01812 -3.13523 D84 -3.11017 -0.00069 -0.00341 -0.02241 -0.02562 -3.13578 D85 0.00779 0.00009 0.00051 -0.00053 -0.00036 0.00743 D86 0.15712 -0.00106 0.01129 -0.12803 -0.11636 0.04075 D87 -2.98605 -0.00028 -0.01711 0.03478 0.01765 -2.96840 D88 -3.00360 -0.00059 0.01330 -0.11160 -0.09827 -3.10187 D89 0.13642 0.00018 -0.01510 0.05122 0.03574 0.17216 Item Value Threshold Converged? Maximum Force 0.045265 0.000450 NO RMS Force 0.004729 0.000300 NO Maximum Displacement 0.484287 0.001800 NO RMS Displacement 0.116384 0.001200 NO Predicted change in Energy=-7.443500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039574 -0.073257 0.082495 2 7 0 0.111369 -0.111621 1.535094 3 6 0 1.243864 0.000199 2.319943 4 7 0 2.480114 0.125379 1.678906 5 6 0 2.593753 -0.003928 0.410589 6 6 0 1.430166 -0.403016 -0.510668 7 6 0 1.552853 0.224795 -1.898829 8 8 0 1.121327 1.314554 -2.202362 9 8 0 2.253190 -0.576701 -2.722734 10 6 0 2.490197 -0.099724 -4.066620 11 6 0 2.794946 -1.302000 -4.941402 12 1 0 3.059107 -0.959782 -5.945421 13 1 0 3.632817 -1.880062 -4.544410 14 1 0 1.927160 -1.960117 -5.019644 15 1 0 1.611003 0.448903 -4.404289 16 1 0 3.330229 0.600100 -4.037868 17 1 0 1.531445 -1.486028 -0.644117 18 6 0 3.942845 0.199431 -0.216401 19 1 0 4.251185 -0.702617 -0.754768 20 1 0 3.927449 1.014563 -0.947423 21 1 0 4.664325 0.428163 0.566001 22 8 0 1.166435 -0.008268 3.540697 23 1 0 -0.753334 -0.058647 2.056450 24 6 0 -1.013001 -1.035885 -0.464495 25 6 0 -1.306580 -2.247049 0.181501 26 6 0 -2.250785 -3.130290 -0.351951 27 6 0 -2.916603 -2.822751 -1.539716 28 6 0 -2.608786 -1.618875 -2.170298 29 6 0 -1.675201 -0.720973 -1.656495 30 1 0 -1.477829 0.203653 -2.183811 31 7 0 -3.295692 -1.280730 -3.431178 32 8 0 -4.145047 -2.071207 -3.837963 33 8 0 -2.876194 -0.311877 -4.061933 34 1 0 -3.654588 -3.484006 -1.971010 35 1 0 -2.472441 -4.058793 0.160629 36 1 0 -0.798280 -2.492259 1.107244 37 1 0 -0.228627 0.926377 -0.275056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454878 0.000000 3 C 2.542024 1.382402 0.000000 4 N 2.923050 2.384911 1.398181 0.000000 5 C 2.576099 2.727332 2.338343 1.279947 0.000000 6 C 1.547362 2.451383 2.865249 2.485121 1.536854 7 C 2.510875 3.739368 4.236031 3.697281 2.543462 8 O 2.883883 4.125841 4.711028 4.280734 3.276270 9 O 3.608720 4.788820 5.174954 4.463054 3.203399 10 C 4.818860 6.085898 6.507804 5.749943 4.479431 11 C 5.860156 7.110808 7.538482 6.779750 5.510833 12 H 6.799947 8.084963 8.516626 7.722899 6.444305 13 H 6.130594 7.244883 7.507451 6.639290 5.399217 14 H 5.758041 7.048305 7.627533 7.037444 5.810202 15 H 4.782601 6.151370 6.749180 6.153478 4.934967 16 H 5.315939 6.474991 6.718226 5.799100 4.549287 17 H 2.179350 2.941865 3.328247 2.982120 2.106542 18 C 3.924184 4.224297 3.709074 2.395256 1.501506 19 H 4.339904 4.767684 4.357955 3.121704 2.143199 20 H 4.166492 4.689738 4.348131 3.127784 2.158765 21 H 4.676914 4.686141 3.867689 2.470023 2.120878 22 O 3.637747 2.268544 1.223236 2.282516 3.440179 23 H 2.127303 1.011104 2.015364 3.260612 3.730261 24 C 1.527666 2.473222 3.730953 4.259643 3.852192 25 C 2.558770 2.898766 4.015946 4.712716 4.505183 26 C 3.844469 4.272362 5.399218 6.091401 5.815940 27 C 4.350893 5.096401 6.338415 6.940862 6.489490 28 C 3.804973 4.837457 6.134051 6.614809 6.027889 29 C 2.526672 3.708016 4.985287 5.395169 4.796974 30 H 2.741410 4.056501 5.266195 5.531005 4.832368 31 N 4.992783 6.135042 7.437993 7.839008 7.146675 32 O 6.072301 7.129291 8.441024 8.896830 8.230143 33 O 5.072960 6.347625 7.602671 7.863744 7.072383 34 H 5.431107 6.152088 7.385581 7.999007 7.538218 35 H 4.711775 4.913797 5.911766 6.658848 6.493899 36 H 2.757477 2.584174 3.442868 4.233993 4.264154 37 H 1.095008 2.114162 3.124109 3.434653 3.049821 6 7 8 9 10 6 C 0.000000 7 C 1.528460 0.000000 8 O 2.430485 1.210753 0.000000 9 O 2.366595 1.345989 2.264674 0.000000 10 C 3.722962 2.383956 2.710986 1.445582 0.000000 11 C 4.722521 3.623692 4.141219 2.396256 1.517755 12 H 5.700875 4.477380 4.789372 3.343944 2.143187 13 H 4.827464 3.969354 4.690239 2.630707 2.168747 14 H 4.796084 3.827979 4.394304 2.701097 2.164792 15 H 3.989831 2.516135 2.416116 2.071688 1.089951 16 H 4.130087 2.806315 2.959522 2.067474 1.093726 17 H 1.095893 2.121715 3.231034 2.380848 3.815045 18 C 2.600594 2.922887 3.626086 3.120741 4.125999 19 H 2.847365 3.074079 3.995061 2.807264 3.799068 20 H 2.904600 2.677240 3.088557 2.913244 3.610639 21 H 3.508541 3.974671 4.582833 4.199894 5.144578 22 O 4.079086 5.458212 5.893608 6.382376 7.722175 23 H 3.387678 4.587273 4.851548 5.669936 6.929226 24 C 2.524227 3.198474 3.619407 3.997311 5.111174 25 C 3.371845 4.314411 4.925703 4.888416 6.088765 26 C 4.583952 5.302555 5.878078 5.694490 6.742403 27 C 5.080203 5.421488 5.819044 5.759430 6.560000 28 C 4.532750 4.559830 4.745501 5.003011 5.648317 29 C 3.325255 3.372467 3.501702 4.073075 4.852339 30 H 3.409382 3.044124 2.826669 3.849661 4.402526 31 N 5.624366 5.303120 5.268353 5.638053 5.939282 32 O 6.703488 6.441888 6.470955 6.664436 6.925712 33 O 5.582520 4.958174 4.699304 5.307934 5.370585 34 H 6.122077 6.393579 6.774147 6.627168 7.321430 35 H 5.389405 6.228441 6.882714 6.539903 7.627033 36 H 3.456667 4.684729 5.397241 5.258286 6.580819 37 H 2.138784 2.510484 2.384862 3.796023 4.777117 11 12 13 14 15 11 C 0.000000 12 H 1.093137 0.000000 13 H 1.092606 1.771692 0.000000 14 H 1.091921 1.771733 1.772434 0.000000 15 H 2.180795 2.540961 3.087303 2.506390 0.000000 16 H 2.172760 2.479012 2.549382 3.080130 1.764331 17 H 4.482963 5.542067 4.447843 4.418889 4.229560 18 C 5.088969 5.911552 4.811660 5.638952 4.799805 19 H 4.473008 5.331985 4.016234 5.017127 4.649254 20 H 4.754040 5.443531 4.626442 5.425205 4.199502 21 H 6.067910 6.848484 5.701597 6.662986 5.833266 22 O 8.733373 9.719775 8.657690 8.812936 7.970536 23 H 7.943938 8.909360 8.131865 7.802034 6.898467 24 C 5.883364 6.828499 6.240350 5.499830 4.961045 25 C 6.630217 7.632526 6.845915 6.131175 6.067118 26 C 7.061523 8.012051 7.331886 6.372745 6.644206 27 C 6.819527 7.654410 7.267169 6.026282 6.277636 28 C 6.081098 6.841854 6.682981 5.367497 5.203176 29 C 5.577672 6.392620 6.152934 5.081658 4.440510 30 H 5.303574 6.007251 6.002748 4.931307 3.812027 31 N 6.275117 6.841629 7.042920 5.501179 5.292847 32 O 7.069141 7.587916 7.812219 6.187116 6.309024 33 O 5.823714 6.260600 6.712616 5.167796 4.564092 34 H 7.428383 8.200083 7.893117 6.540055 7.008215 35 H 7.834283 8.802598 8.009896 7.113097 7.604756 36 H 7.135413 8.183398 7.207676 6.726808 6.695676 37 H 5.990196 6.820545 6.404236 5.957380 4.545634 16 17 18 19 20 16 H 0.000000 17 H 4.370937 0.000000 18 C 3.890944 2.972972 0.000000 19 H 3.650202 2.832483 1.094808 0.000000 20 H 3.174791 3.476461 1.095021 1.758018 0.000000 21 H 4.796351 3.865676 1.088579 1.787115 1.782500 22 O 7.904857 4.453053 4.676256 5.333744 5.367737 23 H 7.365470 3.814537 5.223653 5.776059 5.664341 24 C 5.857396 2.590193 5.113508 5.282705 5.370810 25 C 6.885444 3.052079 5.805175 5.843853 6.269581 26 C 7.658297 4.134516 7.033240 6.952084 7.463576 27 C 7.548482 4.730123 7.611621 7.515870 7.868725 28 C 6.609355 4.414566 7.074448 7.064167 7.152117 29 C 5.698290 3.448593 5.872262 5.994622 5.908008 30 H 5.168376 3.779075 5.766665 5.973699 5.603860 31 N 6.914364 5.577733 8.057424 8.028246 7.975661 32 O 7.940755 6.539544 9.147978 9.048526 9.112759 33 O 6.273115 5.699770 7.845307 7.866991 7.599288 34 H 8.351018 5.713800 8.623651 8.468566 8.875367 35 H 8.544217 4.826784 7.709119 7.570271 8.241681 36 H 7.285564 3.083405 5.610303 5.671596 6.233135 37 H 5.189477 3.008946 4.234745 4.790872 4.211036 21 22 23 24 25 21 H 0.000000 22 O 4.612431 0.000000 23 H 5.639987 2.427147 0.000000 24 C 5.952932 4.674131 2.716171 0.000000 25 C 6.554107 4.734147 2.934385 1.403715 0.000000 26 C 7.830963 6.047903 4.180640 2.435428 1.398645 27 C 8.513106 7.099515 5.025178 2.823596 2.426148 28 C 8.035910 7.032909 4.872618 2.407524 2.760670 29 C 6.815394 5.966041 3.882586 1.399479 2.417233 30 H 6.733344 6.309282 4.309699 2.169923 3.410274 31 N 9.069710 8.374771 6.170181 3.751245 4.235775 32 O 10.161042 9.322670 7.092123 4.718250 4.923809 33 O 8.878337 8.615974 6.481147 4.115487 4.920905 34 H 9.536551 8.105673 6.030820 3.903955 3.417090 35 H 8.439818 6.408825 4.748751 3.414486 2.154549 36 H 6.217867 3.993997 2.612562 2.153484 1.084204 37 H 4.989647 4.168900 2.584862 2.121699 3.382464 26 27 28 29 30 26 C 0.000000 27 C 1.395952 0.000000 28 C 2.391428 1.393450 0.000000 29 C 2.799632 2.443806 1.393485 0.000000 30 H 3.881797 3.412338 2.144960 1.082568 0.000000 31 N 3.740901 2.469649 1.475127 2.467553 2.657808 32 O 4.106356 2.712163 2.312100 3.561189 3.876242 33 O 4.700910 3.559171 2.314743 2.719536 2.397611 34 H 2.171895 1.080692 2.147588 3.413392 4.287470 35 H 1.083507 2.148547 3.377131 3.883113 4.965289 36 H 2.155483 3.406306 3.844868 3.397748 4.308221 37 H 4.533386 4.783362 3.966788 2.591277 2.392944 31 32 33 34 35 31 N 0.000000 32 O 1.229524 0.000000 33 O 1.229840 2.180685 0.000000 34 H 2.667457 2.392084 3.878177 0.000000 35 H 4.614808 4.768317 5.659719 2.504343 0.000000 36 H 5.319976 5.986084 5.982657 4.314824 2.480509 37 H 4.923344 6.084255 4.783652 5.836519 5.484200 36 37 36 H 0.000000 37 H 3.731264 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.825941 -1.004615 -0.600059 2 7 0 -1.687566 -2.173063 -0.505176 3 6 0 -3.044180 -2.192789 -0.240134 4 7 0 -3.684687 -0.975166 0.008978 5 6 0 -3.026242 0.115100 0.135600 6 6 0 -1.491047 0.186304 0.130472 7 6 0 -0.977033 1.497931 -0.462496 8 8 0 -0.763701 1.684677 -1.639585 9 8 0 -0.845264 2.433529 0.496138 10 6 0 -0.404739 3.746941 0.083105 11 6 0 0.173282 4.448709 1.298421 12 1 0 0.438116 5.474836 1.030324 13 1 0 -0.548614 4.483584 2.117833 14 1 0 1.073711 3.942440 1.652273 15 1 0 0.324108 3.636111 -0.719698 16 1 0 -1.266944 4.285604 -0.320231 17 1 0 -1.202530 0.183520 1.187699 18 6 0 -3.784012 1.394205 0.345825 19 1 0 -3.478905 1.866238 1.285345 20 1 0 -3.581741 2.116795 -0.451685 21 1 0 -4.849455 1.172510 0.372047 22 8 0 -3.666982 -3.245509 -0.225778 23 1 0 -1.318536 -3.063307 -0.811138 24 6 0 0.564576 -1.270294 -0.025915 25 6 0 0.758726 -2.150929 1.049820 26 6 0 2.035438 -2.356933 1.582529 27 6 0 3.140062 -1.686793 1.053945 28 6 0 2.928090 -0.812342 -0.010060 29 6 0 1.666756 -0.593555 -0.560486 30 1 0 1.558638 0.092525 -1.390882 31 7 0 4.081996 -0.088388 -0.576094 32 8 0 5.188318 -0.333509 -0.098918 33 8 0 3.846323 0.810129 -1.382091 34 1 0 4.138131 -1.831429 1.442317 35 1 0 2.171870 -3.044549 2.408699 36 1 0 -0.092407 -2.679839 1.463733 37 1 0 -0.685621 -0.698906 -1.642122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3473608 0.2098399 0.1462920 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.1675039353 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.30D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.001510 -0.000282 0.004753 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.81614651 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0091 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 0.000478659 -0.000246949 0.000846770 2 7 0.001502017 -0.002208408 -0.001187722 3 6 -0.015874676 -0.003190700 0.011048888 4 7 0.013514242 0.002997035 -0.008272862 5 6 -0.003754760 0.006007115 0.000564014 6 6 -0.000303224 -0.002962408 -0.000955592 7 6 0.007532288 -0.001591845 0.000237269 8 8 -0.002587547 0.001488378 -0.000722704 9 8 -0.003085167 -0.001843033 0.003706631 10 6 0.001051121 -0.000147354 -0.003577952 11 6 -0.000329459 0.001567358 0.000641531 12 1 0.000162867 0.000052476 -0.001483319 13 1 0.001260304 -0.000240743 0.000659683 14 1 -0.001294369 -0.001041193 0.000053517 15 1 -0.001561205 0.000574279 -0.000759263 16 1 0.001115258 0.000925034 0.000874762 17 1 -0.000382000 -0.001744065 0.000254722 18 6 0.000717536 -0.002968314 0.001448573 19 1 0.001130113 -0.000850347 -0.000995697 20 1 -0.001064940 0.001266577 -0.000115095 21 1 0.001574708 0.000228024 0.000778965 22 8 0.000605452 0.000521506 -0.006960705 23 1 -0.000768667 0.000007529 0.000272076 24 6 -0.000693000 -0.000824644 0.001189526 25 6 -0.001952230 0.000298776 -0.003336438 26 6 0.000514075 0.002852820 -0.001875346 27 6 0.002043493 0.001570382 0.003165992 28 6 -0.002333626 0.002531615 0.002984900 29 6 -0.000889529 -0.001828998 0.002181349 30 1 0.000042836 0.000961407 -0.000496332 31 7 0.014393244 -0.011736161 -0.006865530 32 8 -0.006013352 0.003609476 0.001364267 33 8 -0.005182611 0.004957051 0.002098140 34 1 -0.000999493 -0.000687165 -0.000647540 35 1 -0.000120543 -0.001425772 0.000762775 36 1 0.000540579 -0.000151183 0.001042686 37 1 0.001011606 0.003272448 0.002075061 ------------------------------------------------------------------- Cartesian Forces: Max 0.015874676 RMS 0.003689496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013542139 RMS 0.001848513 Search for a local minimum. Step number 3 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.87D-03 DEPred=-7.44D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5619D+00 Trust test= 9.23D-01 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00409 0.00504 0.00539 0.00625 Eigenvalues --- 0.00642 0.00754 0.00852 0.01324 0.01470 Eigenvalues --- 0.01581 0.01623 0.01899 0.02147 0.02188 Eigenvalues --- 0.02515 0.02716 0.02797 0.02805 0.02830 Eigenvalues --- 0.02844 0.02850 0.02855 0.02883 0.03860 Eigenvalues --- 0.04403 0.05219 0.05272 0.05447 0.05503 Eigenvalues --- 0.05675 0.05806 0.06427 0.06613 0.07252 Eigenvalues --- 0.07377 0.11332 0.13526 0.13721 0.15521 Eigenvalues --- 0.15862 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16157 Eigenvalues --- 0.17008 0.19484 0.21590 0.21971 0.22007 Eigenvalues --- 0.23378 0.23496 0.24628 0.24903 0.24985 Eigenvalues --- 0.24989 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25285 0.25502 0.27393 0.28872 0.29687 Eigenvalues --- 0.30203 0.30791 0.31456 0.31767 0.31792 Eigenvalues --- 0.31918 0.31976 0.32017 0.32047 0.32131 Eigenvalues --- 0.32176 0.32207 0.32259 0.33216 0.33283 Eigenvalues --- 0.33304 0.33356 0.34629 0.39165 0.41086 Eigenvalues --- 0.44808 0.49184 0.50027 0.50288 0.50562 Eigenvalues --- 0.53250 0.55863 0.56356 0.56702 0.63222 Eigenvalues --- 0.75997 0.94272 0.94543 1.00163 1.04981 RFO step: Lambda=-1.11846852D-02 EMin= 3.00825965D-03 Quartic linear search produced a step of -0.10090. Iteration 1 RMS(Cart)= 0.10365816 RMS(Int)= 0.01923071 Iteration 2 RMS(Cart)= 0.02663117 RMS(Int)= 0.00798203 Iteration 3 RMS(Cart)= 0.00211744 RMS(Int)= 0.00771684 Iteration 4 RMS(Cart)= 0.00008919 RMS(Int)= 0.00771663 Iteration 5 RMS(Cart)= 0.00000663 RMS(Int)= 0.00771663 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00771663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74932 -0.00290 -0.00022 -0.00757 -0.00786 2.74147 R2 2.92409 0.00255 0.00037 0.00318 0.00340 2.92749 R3 2.88687 -0.00019 0.00076 -0.00939 -0.00864 2.87824 R4 2.06927 0.00206 0.00187 -0.00943 -0.00756 2.06171 R5 2.61236 -0.00381 0.00010 -0.00937 -0.00916 2.60320 R6 1.91071 0.00080 0.00011 0.00137 0.00148 1.91219 R7 2.64218 0.01354 -0.00881 0.08530 0.07668 2.71886 R8 2.31158 -0.00699 0.00060 -0.01412 -0.01352 2.29806 R9 2.41875 -0.00242 -0.00019 -0.00263 -0.00276 2.41599 R10 2.90423 0.00074 -0.00243 0.02147 0.01891 2.92314 R11 2.83743 0.00134 0.00100 -0.00482 -0.00383 2.83361 R12 2.88837 0.00041 -0.00053 0.00598 0.00546 2.89383 R13 2.07094 0.00166 0.00183 -0.00991 -0.00807 2.06286 R14 2.28799 0.00244 -0.00025 0.00439 0.00414 2.29213 R15 2.54355 -0.00138 0.00189 -0.01746 -0.01557 2.52798 R16 2.73175 0.00396 -0.00311 0.03351 0.03040 2.76215 R17 2.86814 -0.00023 0.00143 -0.01175 -0.01032 2.85782 R18 2.05971 0.00178 0.00207 -0.01127 -0.00920 2.05051 R19 2.06684 0.00147 0.00194 -0.01105 -0.00911 2.05773 R20 2.06573 0.00142 0.00163 -0.00857 -0.00694 2.05879 R21 2.06473 0.00133 0.00170 -0.00959 -0.00789 2.05683 R22 2.06343 0.00165 0.00190 -0.01021 -0.00830 2.05513 R23 2.06889 0.00151 0.00156 -0.00814 -0.00658 2.06230 R24 2.06929 0.00103 0.00159 -0.00977 -0.00818 2.06111 R25 2.05712 0.00165 0.00188 -0.00976 -0.00788 2.04924 R26 2.65264 -0.00167 -0.00313 0.01906 0.01593 2.66857 R27 2.64463 -0.00147 -0.00280 0.01704 0.01424 2.65887 R28 2.64306 -0.00207 -0.00306 0.01791 0.01485 2.65790 R29 2.04885 0.00118 0.00160 -0.00952 -0.00792 2.04093 R30 2.63797 -0.00240 -0.00278 0.01536 0.01258 2.65055 R31 2.04753 0.00161 0.00170 -0.00918 -0.00749 2.04004 R32 2.63324 -0.00087 -0.00292 0.01953 0.01662 2.64985 R33 2.04221 0.00136 0.00188 -0.01122 -0.00933 2.03288 R34 2.63331 -0.00092 -0.00251 0.01610 0.01359 2.64690 R35 2.78759 0.00069 0.00140 -0.01112 -0.00971 2.77787 R36 2.04576 0.00107 0.00174 -0.01095 -0.00921 2.03654 R37 2.32346 0.00138 -0.00060 0.00608 0.00548 2.32894 R38 2.32406 0.00106 -0.00067 0.00627 0.00560 2.32966 A1 1.91003 0.00206 0.00244 -0.01679 -0.01491 1.89512 A2 1.95506 -0.00254 -0.00183 -0.00187 -0.00339 1.95168 A3 1.94140 -0.00088 -0.00843 0.05046 0.04204 1.98343 A4 1.92587 0.00027 -0.00082 0.01271 0.01199 1.93786 A5 1.86449 -0.00023 0.00525 -0.03190 -0.02624 1.83826 A6 1.86458 0.00140 0.00352 -0.01338 -0.00993 1.85465 A7 2.22075 -0.00016 -0.00295 0.01849 0.01478 2.23552 A8 2.06149 -0.00005 0.00476 -0.03719 -0.03235 2.02914 A9 1.98627 0.00011 -0.00100 0.01014 0.00902 1.99529 A10 2.06155 -0.00050 0.00200 -0.01392 -0.01212 2.04943 A11 2.11084 0.00049 -0.00325 0.02652 0.02337 2.13422 A12 2.11080 0.00001 0.00120 -0.01261 -0.01131 2.09949 A13 2.12207 -0.00153 0.00264 -0.02613 -0.02374 2.09833 A14 2.15677 0.00020 -0.00166 0.01117 0.00932 2.16609 A15 2.07130 -0.00152 -0.00146 0.00108 0.00013 2.07143 A16 2.05457 0.00130 0.00169 -0.01124 -0.00905 2.04553 A17 1.97718 -0.00073 -0.00055 -0.00612 -0.00719 1.96999 A18 1.91002 0.00122 0.00104 -0.00511 -0.00382 1.90620 A19 1.91807 -0.00047 -0.00171 0.01363 0.01194 1.93001 A20 1.95734 -0.00099 -0.00052 0.00024 -0.00008 1.95726 A21 1.83346 0.00120 0.00004 0.01049 0.01059 1.84404 A22 1.86284 -0.00025 0.00173 -0.01245 -0.01078 1.85205 A23 2.17582 -0.00114 -0.00099 0.00444 0.00263 2.17844 A24 1.93169 0.00141 0.00074 0.00083 0.00074 1.93243 A25 2.17481 -0.00019 0.00033 -0.00246 -0.00295 2.17186 A26 2.04641 -0.00138 -0.00054 -0.00038 -0.00092 2.04549 A27 1.88322 -0.00003 0.00207 -0.01644 -0.01426 1.86896 A28 1.89847 0.00006 0.00259 -0.02053 -0.01780 1.88066 A29 1.88873 -0.00041 0.00044 -0.00748 -0.00699 1.88175 A30 1.96289 -0.00016 -0.00460 0.03543 0.03066 1.99356 A31 1.94743 0.00039 -0.00170 0.01582 0.01393 1.96136 A32 1.88137 0.00014 0.00137 -0.00909 -0.00813 1.87324 A33 1.90701 0.00071 0.00078 -0.00187 -0.00109 1.90592 A34 1.94298 -0.00076 0.00014 -0.00580 -0.00567 1.93731 A35 1.93816 -0.00006 0.00038 -0.00321 -0.00285 1.93532 A36 1.89024 -0.00000 -0.00087 0.00655 0.00569 1.89593 A37 1.89117 -0.00022 -0.00132 0.00959 0.00828 1.89945 A38 1.89294 0.00033 0.00079 -0.00459 -0.00383 1.88912 A39 1.92495 0.00154 0.00037 0.00573 0.00609 1.93104 A40 1.94653 -0.00226 0.00010 -0.01399 -0.01393 1.93260 A41 1.90057 0.00097 0.00219 -0.01201 -0.00985 1.89072 A42 1.86399 0.00031 0.00217 -0.01461 -0.01247 1.85151 A43 1.91760 -0.00074 -0.00251 0.01794 0.01544 1.93304 A44 1.90999 0.00015 -0.00245 0.01780 0.01530 1.92528 A45 2.12118 0.00007 -0.00090 0.00636 0.00544 2.12663 A46 2.08197 0.00039 0.00183 -0.01304 -0.01122 2.07075 A47 2.07964 -0.00045 -0.00100 0.00702 0.00601 2.08565 A48 2.10661 0.00064 0.00040 -0.00119 -0.00080 2.10581 A49 2.08293 -0.00041 0.00127 -0.01162 -0.01036 2.07256 A50 2.09363 -0.00023 -0.00168 0.01271 0.01101 2.10464 A51 2.10295 -0.00007 -0.00027 0.00116 0.00088 2.10384 A52 2.09304 -0.00010 0.00001 -0.00049 -0.00049 2.09255 A53 2.08718 0.00016 0.00024 -0.00074 -0.00051 2.08667 A54 2.06011 0.00020 0.00102 -0.00747 -0.00645 2.05366 A55 2.12996 0.00009 -0.00319 0.02567 0.02246 2.15242 A56 2.09311 -0.00028 0.00215 -0.01825 -0.01611 2.07700 A57 2.13866 -0.00043 -0.00186 0.01410 0.01224 2.15090 A58 2.07372 0.00047 0.00093 -0.00636 -0.00546 2.06825 A59 2.07081 -0.00004 0.00092 -0.00773 -0.00684 2.06397 A60 2.07838 0.00011 0.00169 -0.01361 -0.01191 2.06647 A61 2.11859 0.00002 -0.00311 0.02494 0.02183 2.14042 A62 2.08621 -0.00013 0.00139 -0.01135 -0.00997 2.07624 A63 2.04552 0.00272 0.00048 0.03083 -0.02548 2.02004 A64 2.04894 0.00126 0.00005 0.02973 -0.02699 2.02196 A65 2.18026 -0.00208 0.00032 0.01831 -0.04613 2.13413 D1 0.35960 0.00112 -0.00879 0.07791 0.06901 0.42861 D2 -2.97757 0.00042 -0.00237 0.02191 0.01975 -2.95782 D3 2.50127 0.00119 -0.00939 0.08097 0.07151 2.57277 D4 -0.83590 0.00049 -0.00296 0.02496 0.02224 -0.81366 D5 -1.69648 0.00066 -0.01153 0.09721 0.08580 -1.61069 D6 1.24953 -0.00005 -0.00510 0.04120 0.03654 1.28607 D7 -0.49906 -0.00185 0.00503 -0.06917 -0.06394 -0.56300 D8 -2.69728 -0.00097 0.00532 -0.06088 -0.05556 -2.75284 D9 1.54565 -0.00111 0.00362 -0.05071 -0.04714 1.49852 D10 -2.65801 -0.00022 0.00625 -0.06392 -0.05747 -2.71549 D11 1.42696 0.00066 0.00654 -0.05562 -0.04910 1.37786 D12 -0.61330 0.00052 0.00484 -0.04546 -0.04067 -0.65397 D13 1.60456 -0.00189 -0.00062 -0.03683 -0.03721 1.56735 D14 -0.59365 -0.00101 -0.00033 -0.02853 -0.02884 -0.62249 D15 -2.63391 -0.00116 -0.00203 -0.01837 -0.02041 -2.65432 D16 -0.56354 -0.00116 -0.00299 0.01109 0.00831 -0.55523 D17 2.60834 -0.00118 -0.00088 -0.00208 -0.00273 2.60561 D18 1.56912 -0.00009 -0.00172 -0.00269 -0.00467 1.56445 D19 -1.54219 -0.00012 0.00040 -0.01586 -0.01571 -1.55790 D20 -2.69351 0.00056 0.00620 -0.04138 -0.03514 -2.72865 D21 0.47837 0.00053 0.00832 -0.05455 -0.04618 0.43219 D22 -0.03655 0.00027 0.00492 -0.02343 -0.01837 -0.05492 D23 3.10331 -0.00082 0.00195 -0.02939 -0.02758 3.07573 D24 -2.98969 0.00097 -0.00166 0.03513 0.03406 -2.95563 D25 0.15017 -0.00013 -0.00463 0.02917 0.02484 0.17501 D26 -0.13118 -0.00115 0.00365 -0.04196 -0.03816 -0.16934 D27 3.01215 -0.00006 0.00671 -0.03605 -0.02918 2.98297 D28 -0.07955 0.00043 -0.00678 0.03972 0.03270 -0.04684 D29 3.09817 0.00131 0.00835 0.00619 0.01438 3.11255 D30 0.41689 0.00030 0.00139 0.02209 0.02321 0.44010 D31 2.58965 0.00059 0.00194 0.01057 0.01242 2.60207 D32 -1.67679 0.00050 0.00375 0.00199 0.00571 -1.67108 D33 -2.76050 -0.00062 -0.01391 0.05556 0.04145 -2.71905 D34 -0.58774 -0.00034 -0.01337 0.04403 0.03066 -0.55708 D35 1.42900 -0.00043 -0.01155 0.03546 0.02395 1.45296 D36 2.11936 0.00003 -0.01014 0.04577 0.03561 2.15497 D37 -2.09569 -0.00002 -0.00711 0.02237 0.01525 -2.08044 D38 0.01386 -0.00062 -0.00866 0.02774 0.01910 0.03296 D39 -0.98824 0.00088 0.00444 0.01376 0.01819 -0.97005 D40 1.07990 0.00083 0.00747 -0.00964 -0.00218 1.07773 D41 -3.09373 0.00023 0.00592 -0.00427 0.00167 -3.09206 D42 0.67553 -0.00115 -0.00311 -0.03377 -0.03705 0.63848 D43 -2.50920 0.00085 0.00160 0.03584 0.03735 -2.47184 D44 -1.53400 -0.00041 -0.00280 -0.02200 -0.02470 -1.55871 D45 1.56445 0.00159 0.00191 0.04762 0.04970 1.61415 D46 2.75034 -0.00119 -0.00359 -0.02739 -0.03102 2.71932 D47 -0.43439 0.00081 0.00113 0.04222 0.04338 -0.39100 D48 -3.10975 -0.00128 0.00227 -0.07073 -0.06833 3.10511 D49 -0.01126 0.00069 0.00698 -0.00095 0.00590 -0.00536 D50 -2.76999 -0.00037 0.00361 -0.03744 -0.03385 -2.80384 D51 -0.63595 -0.00056 0.00084 -0.01666 -0.01582 -0.65177 D52 1.40350 -0.00059 0.00419 -0.04264 -0.03842 1.36507 D53 -3.06065 -0.00002 0.00280 -0.01541 -0.01263 -3.07328 D54 -0.97369 -0.00003 0.00232 -0.01210 -0.00981 -0.98351 D55 1.13742 -0.00017 0.00370 -0.02410 -0.02042 1.11700 D56 1.12866 0.00003 0.00109 -0.00066 0.00057 1.12923 D57 -3.06757 0.00002 0.00061 0.00265 0.00339 -3.06418 D58 -0.95646 -0.00012 0.00199 -0.00934 -0.00721 -0.96367 D59 -0.98803 -0.00031 0.00363 -0.02563 -0.02212 -1.01015 D60 1.09892 -0.00033 0.00315 -0.02232 -0.01930 1.07963 D61 -3.07315 -0.00047 0.00452 -0.03432 -0.02990 -3.10305 D62 -3.11474 0.00002 0.00078 -0.00386 -0.00312 -3.11785 D63 0.03451 0.00002 -0.00146 0.01064 0.00911 0.04362 D64 -0.00339 0.00007 -0.00125 0.00896 0.00772 0.00433 D65 -3.13732 0.00007 -0.00349 0.02346 0.01995 -3.11737 D66 3.11203 -0.00021 -0.00182 0.00632 0.00447 3.11651 D67 -0.03122 -0.00002 0.00071 -0.00585 -0.00519 -0.03641 D68 -0.00000 -0.00024 0.00024 -0.00654 -0.00630 -0.00631 D69 3.13993 -0.00005 0.00278 -0.01870 -0.01596 3.12397 D70 0.00221 0.00001 0.00130 -0.00771 -0.00639 -0.00417 D71 -3.13453 -0.00006 -0.00138 0.00786 0.00653 -3.12801 D72 3.13610 0.00001 0.00354 -0.02241 -0.01893 3.11717 D73 -0.00064 -0.00006 0.00086 -0.00684 -0.00602 -0.00666 D74 0.00233 0.00009 -0.00032 0.00391 0.00357 0.00590 D75 -3.13531 -0.00005 -0.00302 0.01846 0.01551 -3.11980 D76 3.13909 0.00016 0.00235 -0.01161 -0.00929 3.12980 D77 0.00145 0.00002 -0.00035 0.00294 0.00264 0.00409 D78 -0.00588 -0.00028 -0.00068 -0.00168 -0.00241 -0.00828 D79 3.13464 -0.00013 -0.00255 0.01323 0.01066 -3.13788 D80 3.13185 -0.00014 0.00203 -0.01581 -0.01372 3.11813 D81 -0.01081 0.00000 0.00016 -0.00090 -0.00066 -0.01147 D82 0.00474 0.00036 0.00072 0.00304 0.00381 0.00854 D83 -3.13523 0.00017 -0.00183 0.01495 0.01308 -3.12216 D84 -3.13578 0.00021 0.00258 -0.01184 -0.00923 3.13817 D85 0.00743 0.00002 0.00004 0.00006 0.00004 0.00747 D86 0.04075 0.00699 0.01174 0.27188 0.26966 0.31041 D87 -2.96840 -0.00769 -0.00178 -0.34337 -0.33110 2.98369 D88 -3.10187 0.00713 0.00992 0.28622 0.28208 -2.81979 D89 0.17216 -0.00755 -0.00361 -0.32903 -0.31867 -0.14651 Item Value Threshold Converged? Maximum Force 0.013542 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.493500 0.001800 NO RMS Displacement 0.117051 0.001200 NO Predicted change in Energy=-8.137434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067058 -0.108051 0.085808 2 7 0 0.128681 -0.191993 1.532787 3 6 0 1.226330 -0.022866 2.347787 4 7 0 2.495756 0.206383 1.710578 5 6 0 2.615802 0.064848 0.445635 6 6 0 1.475185 -0.407326 -0.486474 7 6 0 1.588231 0.197207 -1.888895 8 8 0 1.093046 1.250278 -2.231047 9 8 0 2.276682 -0.613927 -2.699862 10 6 0 2.429835 -0.194303 -4.091600 11 6 0 2.787446 -1.427460 -4.890647 12 1 0 2.978279 -1.141638 -5.924485 13 1 0 3.680177 -1.905470 -4.491629 14 1 0 1.975980 -2.151225 -4.870620 15 1 0 1.503820 0.281383 -4.397581 16 1 0 3.210911 0.563571 -4.127044 17 1 0 1.619668 -1.482556 -0.607474 18 6 0 3.944995 0.349207 -0.187473 19 1 0 4.300713 -0.520549 -0.742430 20 1 0 3.861226 1.157958 -0.914462 21 1 0 4.645231 0.618079 0.595674 22 8 0 1.145112 -0.051089 3.560823 23 1 0 -0.758040 -0.180064 2.020127 24 6 0 -0.971738 -1.059845 -0.492826 25 6 0 -1.272152 -2.296464 0.119287 26 6 0 -2.215654 -3.169053 -0.452237 27 6 0 -2.878974 -2.823507 -1.638794 28 6 0 -2.560801 -1.591208 -2.227425 29 6 0 -1.628723 -0.698381 -1.683375 30 1 0 -1.450191 0.239034 -2.184174 31 7 0 -3.248549 -1.208466 -3.468946 32 8 0 -4.284664 -1.827018 -3.719394 33 8 0 -3.064434 -0.050728 -3.850454 34 1 0 -3.621869 -3.447322 -2.103770 35 1 0 -2.445180 -4.105802 0.032774 36 1 0 -0.777478 -2.551706 1.044799 37 1 0 -0.189355 0.885725 -0.284276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450721 0.000000 3 C 2.543171 1.377556 0.000000 4 N 2.938933 2.406939 1.438761 0.000000 5 C 2.579819 2.726469 2.357225 1.278486 0.000000 6 C 1.549160 2.436566 2.871023 2.499049 1.546862 7 C 2.511295 3.740276 4.257802 3.712128 2.554105 8 O 2.874982 4.144464 4.754406 4.312044 3.299796 9 O 3.591422 4.765213 5.189543 4.491424 3.235721 10 C 4.800093 6.076926 6.553130 5.816371 4.548433 11 C 5.822925 7.060872 7.536902 6.806666 5.543676 12 H 6.757746 8.039461 8.529446 7.768151 6.493491 13 H 6.102316 7.200187 7.506208 6.658089 5.421403 14 H 5.690757 6.946562 7.562889 7.010040 5.795077 15 H 4.724058 6.106092 6.757926 6.188633 4.973945 16 H 5.299340 6.488813 6.797492 5.892102 4.638132 17 H 2.186436 2.910208 3.319484 2.998902 2.120325 18 C 3.914354 4.220952 3.735923 2.392340 1.499480 19 H 4.333586 4.763445 4.387364 3.131062 2.143155 20 H 4.122988 4.662969 4.356522 3.108189 2.143789 21 H 4.663358 4.683334 3.894817 2.456165 2.108829 22 O 3.638843 2.272865 1.216080 2.305198 3.446849 23 H 2.104178 1.011888 2.017373 3.291254 3.731195 24 C 1.523097 2.463168 3.738436 4.299051 3.875059 25 C 2.565882 2.896397 4.046958 4.795162 4.560534 26 C 3.856163 4.277746 5.439290 6.186172 5.882793 27 C 4.362001 5.101939 6.371023 7.020417 6.548282 28 C 3.802163 4.830146 6.142851 6.656424 6.056813 29 C 2.520747 3.699810 4.985770 5.417457 4.809489 30 H 2.752331 4.061332 5.269822 5.544426 4.845465 31 N 4.984018 6.120150 7.434014 7.862971 7.164906 32 O 6.030910 7.052398 8.392657 8.921514 8.279072 33 O 5.030276 6.260609 7.538542 7.868094 7.122837 34 H 5.436282 6.155351 7.419454 8.082336 7.598904 35 H 4.721881 4.918608 5.958996 6.769255 6.571020 36 H 2.757599 2.574393 3.479662 4.331786 4.326626 37 H 1.091009 2.136431 3.123692 3.413322 3.012559 6 7 8 9 10 6 C 0.000000 7 C 1.531347 0.000000 8 O 2.436640 1.212944 0.000000 9 O 2.363084 1.337749 2.257442 0.000000 10 C 3.735460 2.390290 2.708409 1.461668 0.000000 11 C 4.707381 3.617758 4.136997 2.392123 1.512296 12 H 5.689504 4.473335 4.787155 3.341991 2.134877 13 H 4.811204 3.946100 4.664999 2.616927 2.156726 14 H 4.744756 3.815255 4.395127 2.676919 2.154623 15 H 3.971385 2.511517 2.408602 2.069093 1.085083 16 H 4.148389 2.788659 2.924333 2.072711 1.088903 17 H 1.091621 2.112968 3.222064 2.358871 3.801986 18 C 2.600327 2.910718 3.622394 3.165911 4.222951 19 H 2.839355 3.031025 3.954862 2.817261 3.850138 20 H 2.885563 2.653124 3.066715 2.972878 3.737873 21 H 3.503097 3.961751 4.583454 4.241276 5.247712 22 O 4.076331 5.473339 5.936499 6.386973 7.760838 23 H 3.364817 4.574689 4.852306 5.628150 6.893182 24 C 2.532440 3.175316 3.552662 3.952478 5.027030 25 C 3.388753 4.293364 4.868018 4.834538 5.987933 26 C 4.609838 5.278753 5.800184 5.635741 6.608681 27 C 5.111211 5.398443 5.720439 5.708669 6.411897 28 C 4.552107 4.530728 4.628677 4.957774 5.507535 29 C 3.339391 3.345610 3.391937 4.036406 4.746107 30 H 3.443514 3.053022 2.737309 3.857857 4.345187 31 N 5.643637 5.278913 5.140745 5.610094 5.801747 32 O 6.755972 6.476041 6.372180 6.749985 6.920172 33 O 5.661419 5.055341 4.647551 5.492593 5.501432 34 H 6.151194 6.361911 6.656881 6.570873 7.152393 35 H 5.414574 6.202992 6.806726 6.477382 7.488394 36 H 3.466649 4.664725 5.355847 5.206282 6.498215 37 H 2.117441 2.491720 2.359527 3.763689 4.745770 11 12 13 14 15 11 C 0.000000 12 H 1.089464 0.000000 13 H 1.088428 1.768948 0.000000 14 H 1.087527 1.770452 1.763042 0.000000 15 H 2.193389 2.555475 3.086697 2.522753 0.000000 16 H 2.174078 2.488504 2.539546 3.073773 1.751279 17 H 4.439855 5.498423 4.417149 4.329953 4.182083 18 C 5.159099 6.005869 4.866153 5.662247 4.867129 19 H 4.507790 5.384076 4.044695 5.010533 4.671813 20 H 4.862863 5.582836 4.713118 5.491451 4.296262 21 H 6.142908 6.956135 5.760232 6.683885 5.908843 22 O 8.718888 9.722184 8.643336 8.728697 7.973419 23 H 7.866719 8.831849 8.067078 7.670902 6.820259 24 C 5.797192 6.716564 6.192399 5.389363 4.813979 25 C 6.506531 7.478432 6.777829 5.955722 5.895202 26 C 6.911125 7.812352 7.257696 6.174778 6.426954 27 C 6.680705 7.450050 7.211374 5.870881 6.038223 28 C 5.976899 6.674711 6.646441 5.280386 4.973662 29 C 5.506424 6.277576 6.125991 5.026248 4.259070 30 H 5.297147 5.958819 6.020292 4.966787 3.691496 31 N 6.205033 6.693842 7.038391 5.490828 5.066264 32 O 7.179570 7.621188 8.002574 6.373859 6.197728 33 O 6.100975 6.481208 7.024311 5.555051 4.612872 34 H 7.275016 7.967182 7.835755 6.377401 6.740735 35 H 7.667722 8.584235 7.926643 6.885513 7.380382 36 H 7.014424 8.041450 7.137250 6.537132 6.546008 37 H 5.952380 6.779090 6.361278 5.911539 4.489026 16 17 18 19 20 16 H 0.000000 17 H 4.371048 0.000000 18 C 4.013109 2.989800 0.000000 19 H 3.717337 2.851609 1.091324 0.000000 20 H 3.331199 3.477231 1.090691 1.743596 0.000000 21 H 4.936022 3.874825 1.084409 1.790444 1.785118 22 O 7.984274 4.432720 4.695669 5.356883 5.372825 23 H 7.354813 3.775482 5.222276 5.773961 5.633802 24 C 5.773869 2.628157 5.123761 5.305834 5.334225 25 C 6.805069 3.090833 5.857669 5.912127 6.273215 26 C 7.542168 4.192620 7.099426 7.040016 7.474298 27 C 7.399350 4.806199 7.664137 7.593088 7.861743 28 C 6.447037 4.484681 7.088864 7.101542 7.108038 29 C 5.566515 3.510632 5.865278 6.006264 5.846089 30 H 5.060231 3.856668 5.753866 5.977331 5.537845 31 N 6.730367 5.653555 8.058628 8.055959 7.916707 32 O 7.878117 6.683100 9.216165 9.180297 9.117742 33 O 6.311403 5.874339 7.918931 8.007867 7.618774 34 H 8.177273 5.794215 8.680050 8.554914 8.866779 35 H 8.431992 4.879992 7.792942 7.678675 8.268928 36 H 7.236032 3.101515 5.677635 5.753938 6.254428 37 H 5.141250 2.997628 4.170140 4.727390 4.108339 21 22 23 24 25 21 H 0.000000 22 O 4.635810 0.000000 23 H 5.644594 2.452012 0.000000 24 C 5.962433 4.683024 2.671070 0.000000 25 C 6.613390 4.767499 2.890787 1.412146 0.000000 26 C 7.906468 6.092709 4.143824 2.449027 1.406502 27 C 8.570357 7.135516 4.987369 2.839242 2.439364 28 C 8.048462 7.043406 4.825244 2.411701 2.768584 29 C 6.803648 5.967810 3.839618 1.407015 2.435282 30 H 6.710097 6.310686 4.281456 2.185558 3.430215 31 N 9.064722 8.370271 6.114750 3.750100 4.238549 32 O 10.214760 9.254077 6.934813 4.687726 4.902150 33 O 8.924925 8.523339 6.308717 4.083058 4.900453 34 H 9.599971 8.145313 5.990244 3.913871 3.433312 35 H 8.538492 6.463593 4.712476 3.424199 2.158052 36 H 6.297223 4.034825 2.564434 2.151203 1.080011 37 H 4.921298 4.176506 2.601842 2.107335 3.385503 26 27 28 29 30 26 C 0.000000 27 C 1.402609 0.000000 28 C 2.400003 1.402242 0.000000 29 C 2.822128 2.466025 1.400679 0.000000 30 H 3.898794 3.423159 2.141287 1.077692 0.000000 31 N 3.743168 2.468685 1.469987 2.464202 2.641967 32 O 4.093430 2.701454 2.292003 3.531744 3.828799 33 O 4.689590 3.551640 2.293675 2.678983 2.337997 34 H 2.186878 1.075752 2.141569 3.421410 4.279237 35 H 1.079545 2.150952 3.383054 3.901575 4.978198 36 H 2.165776 3.419332 3.848409 3.406224 4.320537 37 H 4.536003 4.777779 3.941419 2.557078 2.370133 31 32 33 34 35 31 N 0.000000 32 O 1.232421 0.000000 33 O 1.232803 2.159014 0.000000 34 H 2.648689 2.382209 3.859856 0.000000 35 H 4.615409 4.759760 5.648589 2.526463 0.000000 36 H 5.318307 5.960123 5.953870 4.336610 2.494122 37 H 4.887375 5.994211 4.675537 5.819623 5.486767 36 37 36 H 0.000000 37 H 3.732058 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.821007 -1.001469 -0.546842 2 7 0 -1.655658 -2.180411 -0.412513 3 6 0 -3.020176 -2.239540 -0.232913 4 7 0 -3.725257 -0.992803 -0.096752 5 6 0 -3.077869 0.100873 0.042126 6 6 0 -1.536504 0.190448 0.136746 7 6 0 -0.997857 1.501441 -0.443066 8 8 0 -0.685629 1.669024 -1.603093 9 8 0 -0.881062 2.429345 0.513452 10 6 0 -0.332699 3.726592 0.122402 11 6 0 0.146619 4.405435 1.385914 12 1 0 0.499764 5.406971 1.142713 13 1 0 -0.658348 4.487833 2.113867 14 1 0 0.961235 3.846874 1.841026 15 1 0 0.447215 3.548724 -0.610743 16 1 0 -1.123454 4.286429 -0.374588 17 1 0 -1.307774 0.214503 1.203864 18 6 0 -3.846521 1.384384 0.143182 19 1 0 -3.594952 1.911901 1.064825 20 1 0 -3.581731 2.058208 -0.672572 21 1 0 -4.905109 1.151439 0.110427 22 8 0 -3.625788 -3.293563 -0.199449 23 1 0 -1.230762 -3.061623 -0.671059 24 6 0 0.565506 -1.218936 0.044863 25 6 0 0.777600 -2.066290 1.154440 26 6 0 2.064652 -2.226842 1.698470 27 6 0 3.161940 -1.551194 1.144603 28 6 0 2.923830 -0.714348 0.044932 29 6 0 1.655947 -0.534272 -0.522470 30 1 0 1.554532 0.112017 -1.378884 31 7 0 4.061552 -0.000961 -0.553007 32 8 0 5.177495 -0.441363 -0.270907 33 8 0 3.832758 0.581018 -1.615437 34 1 0 4.167504 -1.656117 1.512129 35 1 0 2.214959 -2.887470 2.538944 36 1 0 -0.064011 -2.603508 1.566160 37 1 0 -0.666483 -0.690322 -1.581062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3493603 0.2077263 0.1473031 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.1440501833 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 0.007132 0.001151 -0.001307 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.80310832 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0091 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 0.008293761 -0.004221863 -0.002962642 2 7 -0.005870254 -0.000078510 0.000514518 3 6 0.006748185 0.002310617 -0.003874049 4 7 -0.006851204 -0.001645999 0.001258067 5 6 -0.007548090 0.003983555 -0.003089234 6 6 0.003819002 0.001564497 -0.000047562 7 6 -0.002552484 -0.001739977 0.000716651 8 8 0.000399220 0.002185407 0.001101787 9 8 0.002909395 -0.002253280 -0.003957497 10 6 0.000688195 -0.001778389 0.007961073 11 6 -0.001180985 0.003550882 0.000674775 12 1 0.000561779 -0.000148727 -0.003972137 13 1 0.003799952 -0.001127890 0.001123161 14 1 -0.003507457 -0.002977139 -0.000579357 15 1 -0.004547395 0.000160100 -0.003487849 16 1 0.003855694 0.002255403 0.000162139 17 1 -0.000316882 -0.004342804 0.001263773 18 6 -0.002393963 -0.003374268 0.001329680 19 1 0.002358517 -0.003325248 -0.000728074 20 1 -0.000145437 0.004608256 -0.001240642 21 1 0.004712353 0.001267730 0.001376549 22 8 -0.001272837 -0.000342671 -0.001798312 23 1 0.000570298 -0.000333386 0.002609766 24 6 -0.005879495 -0.004016427 -0.001779783 25 6 -0.005827263 0.004676206 -0.012515211 26 6 0.000723673 0.010415695 -0.004245187 27 6 0.012828229 0.010198970 0.005265123 28 6 0.018235633 -0.013172892 0.000705996 29 6 -0.003262503 -0.015652839 0.005307036 30 1 0.002315520 0.003396099 -0.000701720 31 7 -0.045389182 0.035844110 0.043550603 32 8 0.007929790 -0.019076947 -0.019328599 33 8 0.018307484 -0.003568991 -0.020594364 34 1 -0.002595706 -0.004386309 -0.000929308 35 1 -0.000681998 -0.003788028 0.002123999 36 1 0.001755840 -0.002359836 0.002955160 37 1 -0.000989389 0.007294892 0.005831669 ------------------------------------------------------------------- Cartesian Forces: Max 0.045389182 RMS 0.009084956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028328695 RMS 0.004980024 Search for a local minimum. Step number 4 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.30D-02 DEPred=-8.14D-03 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.82D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00409 0.00533 0.00566 0.00634 Eigenvalues --- 0.00643 0.00847 0.01086 0.01417 0.01469 Eigenvalues --- 0.01610 0.01889 0.02126 0.02193 0.02454 Eigenvalues --- 0.02687 0.02796 0.02803 0.02821 0.02837 Eigenvalues --- 0.02846 0.02851 0.02857 0.03891 0.04431 Eigenvalues --- 0.05182 0.05265 0.05351 0.05506 0.05627 Eigenvalues --- 0.05683 0.06261 0.06574 0.07335 0.07400 Eigenvalues --- 0.11398 0.12177 0.13301 0.13619 0.15525 Eigenvalues --- 0.15789 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16028 Eigenvalues --- 0.16865 0.19342 0.21523 0.21887 0.22005 Eigenvalues --- 0.23389 0.23497 0.24524 0.24896 0.24962 Eigenvalues --- 0.24992 0.24997 0.24999 0.25000 0.25004 Eigenvalues --- 0.25214 0.25552 0.27294 0.28898 0.29692 Eigenvalues --- 0.30271 0.30821 0.31444 0.31767 0.31777 Eigenvalues --- 0.31915 0.31978 0.31993 0.32034 0.32110 Eigenvalues --- 0.32182 0.32198 0.32223 0.33261 0.33277 Eigenvalues --- 0.33304 0.33355 0.34860 0.38407 0.40671 Eigenvalues --- 0.44798 0.48924 0.50036 0.50369 0.50617 Eigenvalues --- 0.53161 0.55864 0.56355 0.56702 0.61303 Eigenvalues --- 0.75717 0.94385 0.94601 1.00108 1.04085 RFO step: Lambda=-2.98012390D-03 EMin= 3.02089738D-03 Quartic linear search produced a step of -0.76815. Iteration 1 RMS(Cart)= 0.05646427 RMS(Int)= 0.00793385 Iteration 2 RMS(Cart)= 0.00985572 RMS(Int)= 0.00094386 Iteration 3 RMS(Cart)= 0.00028558 RMS(Int)= 0.00090560 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00090560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74147 -0.00070 0.00603 -0.00703 -0.00099 2.74047 R2 2.92749 0.00145 -0.00261 0.00698 0.00437 2.93185 R3 2.87824 0.00205 0.00663 0.00143 0.00807 2.88630 R4 2.06171 0.00490 0.00581 0.00700 0.01281 2.07451 R5 2.60320 -0.00258 0.00704 -0.00657 0.00036 2.60356 R6 1.91219 0.00075 -0.00114 0.00156 0.00043 1.91262 R7 2.71886 -0.00660 -0.05891 0.03195 -0.02706 2.69180 R8 2.29806 -0.00170 0.01039 -0.00631 0.00408 2.30214 R9 2.41599 -0.00085 0.00212 -0.00128 0.00088 2.41686 R10 2.92314 -0.00382 -0.01453 0.00145 -0.01292 2.91023 R11 2.83361 0.00355 0.00294 0.00553 0.00847 2.84207 R12 2.89383 -0.00047 -0.00419 0.00137 -0.00282 2.89101 R13 2.06286 0.00410 0.00620 0.00517 0.01138 2.07424 R14 2.29213 0.00142 -0.00318 0.00297 -0.00021 2.29192 R15 2.52798 0.00399 0.01196 -0.00359 0.00837 2.53635 R16 2.76215 -0.00185 -0.02335 0.01209 -0.01126 2.75089 R17 2.85782 0.00195 0.00793 -0.00147 0.00646 2.86428 R18 2.05051 0.00493 0.00707 0.00564 0.01271 2.06322 R19 2.05773 0.00433 0.00700 0.00453 0.01153 2.06926 R20 2.05879 0.00383 0.00533 0.00427 0.00960 2.06839 R21 2.05683 0.00402 0.00606 0.00417 0.01023 2.06707 R22 2.05513 0.00459 0.00638 0.00521 0.01159 2.06672 R23 2.06230 0.00379 0.00506 0.00480 0.00986 2.07216 R24 2.06111 0.00425 0.00628 0.00372 0.01001 2.07112 R25 2.04924 0.00435 0.00605 0.00486 0.01091 2.06015 R26 2.66857 -0.00935 -0.01224 -0.00037 -0.01260 2.65597 R27 2.65887 -0.00748 -0.01094 0.00030 -0.01064 2.64824 R28 2.65790 -0.00979 -0.01140 -0.00134 -0.01275 2.64516 R29 2.04093 0.00389 0.00609 0.00363 0.00972 2.05065 R30 2.65055 -0.00933 -0.00966 -0.00215 -0.01181 2.63873 R31 2.04004 0.00439 0.00575 0.00510 0.01085 2.05089 R32 2.64985 -0.00812 -0.01276 0.00103 -0.01174 2.63812 R33 2.03288 0.00474 0.00717 0.00430 0.01147 2.04435 R34 2.64690 -0.00696 -0.01044 0.00091 -0.00953 2.63737 R35 2.77787 0.00933 0.00746 0.00697 0.01443 2.79231 R36 2.03654 0.00366 0.00708 0.00300 0.01007 2.04662 R37 2.32894 0.00684 -0.00421 0.00402 -0.00019 2.32875 R38 2.32966 0.00576 -0.00430 0.00352 -0.00078 2.32888 A1 1.89512 0.00257 0.01145 -0.00570 0.00599 1.90111 A2 1.95168 -0.00185 0.00260 -0.01150 -0.00918 1.94250 A3 1.98343 -0.00368 -0.03229 -0.01927 -0.05126 1.93217 A4 1.93786 -0.00112 -0.00921 0.00862 -0.00062 1.93724 A5 1.83826 0.00163 0.02015 0.01065 0.03032 1.86858 A6 1.85465 0.00256 0.00763 0.01918 0.02634 1.88099 A7 2.23552 -0.00367 -0.01135 -0.00941 -0.02025 2.21527 A8 2.02914 0.00416 0.02485 -0.00002 0.02480 2.05394 A9 1.99529 -0.00060 -0.00693 0.00026 -0.00646 1.98883 A10 2.04943 0.00137 0.00931 -0.00572 0.00366 2.05309 A11 2.13422 -0.00233 -0.01796 0.00466 -0.01343 2.12079 A12 2.09949 0.00097 0.00869 0.00079 0.00936 2.10884 A13 2.09833 0.00255 0.01824 -0.00571 0.01292 2.11125 A14 2.16609 -0.00079 -0.00716 -0.00479 -0.01242 2.15367 A15 2.07143 -0.00133 -0.00010 -0.00225 -0.00363 2.06781 A16 2.04553 0.00210 0.00695 0.00597 0.01161 2.05714 A17 1.96999 -0.00247 0.00552 -0.02054 -0.01476 1.95523 A18 1.90620 0.00279 0.00293 0.00611 0.00901 1.91521 A19 1.93001 -0.00083 -0.00917 0.00181 -0.00753 1.92248 A20 1.95726 -0.00109 0.00006 -0.00301 -0.00317 1.95408 A21 1.84404 0.00170 -0.00813 0.01368 0.00556 1.84960 A22 1.85205 -0.00006 0.00828 0.00361 0.01192 1.86397 A23 2.17844 -0.00215 -0.00202 -0.00577 -0.00753 2.17091 A24 1.93243 0.00174 -0.00057 0.00430 0.00397 1.93641 A25 2.17186 0.00046 0.00227 -0.00171 0.00078 2.17264 A26 2.04549 -0.00185 0.00071 -0.00620 -0.00549 2.04000 A27 1.86896 0.00168 0.01095 -0.00250 0.00841 1.87737 A28 1.88066 0.00091 0.01368 -0.00077 0.01285 1.89351 A29 1.88175 -0.00061 0.00537 -0.00438 0.00096 1.88271 A30 1.99356 -0.00291 -0.02355 0.00033 -0.02314 1.97042 A31 1.96136 -0.00056 -0.01070 0.00363 -0.00698 1.95439 A32 1.87324 0.00162 0.00624 0.00313 0.00957 1.88282 A33 1.90592 0.00153 0.00084 0.00508 0.00591 1.91183 A34 1.93731 -0.00059 0.00436 -0.00546 -0.00109 1.93623 A35 1.93532 0.00028 0.00219 -0.00023 0.00197 1.93728 A36 1.89593 -0.00063 -0.00437 -0.00022 -0.00458 1.89135 A37 1.89945 -0.00103 -0.00636 -0.00037 -0.00673 1.89272 A38 1.88912 0.00039 0.00294 0.00122 0.00419 1.89330 A39 1.93104 0.00044 -0.00468 0.01130 0.00662 1.93766 A40 1.93260 -0.00091 0.01070 -0.01543 -0.00469 1.92791 A41 1.89072 0.00323 0.00756 0.00633 0.01390 1.90463 A42 1.85151 0.00112 0.00958 0.00164 0.01124 1.86276 A43 1.93304 -0.00213 -0.01186 -0.00192 -0.01381 1.91923 A44 1.92528 -0.00190 -0.01175 -0.00226 -0.01395 1.91133 A45 2.12663 -0.00151 -0.00418 0.00075 -0.00343 2.12320 A46 2.07075 0.00312 0.00862 0.00167 0.01029 2.08104 A47 2.08565 -0.00162 -0.00462 -0.00240 -0.00701 2.07865 A48 2.10581 0.00107 0.00061 0.00243 0.00305 2.10886 A49 2.07256 0.00074 0.00796 -0.00182 0.00614 2.07870 A50 2.10464 -0.00181 -0.00846 -0.00059 -0.00905 2.09559 A51 2.10384 -0.00021 -0.00068 -0.00090 -0.00158 2.10225 A52 2.09255 -0.00017 0.00038 -0.00049 -0.00012 2.09243 A53 2.08667 0.00039 0.00040 0.00144 0.00183 2.08850 A54 2.05366 0.00187 0.00496 0.00122 0.00617 2.05983 A55 2.15242 -0.00298 -0.01725 0.00114 -0.01611 2.13632 A56 2.07700 0.00110 0.01237 -0.00236 0.01002 2.08702 A57 2.15090 -0.00324 -0.00940 -0.00183 -0.01123 2.13967 A58 2.06825 0.00047 0.00420 0.00089 0.00510 2.07336 A59 2.06397 0.00278 0.00525 0.00091 0.00618 2.07014 A60 2.06647 0.00213 0.00915 0.00146 0.01061 2.07708 A61 2.14042 -0.00300 -0.01677 -0.00009 -0.01686 2.12356 A62 2.07624 0.00086 0.00766 -0.00136 0.00630 2.08254 A63 2.02004 0.01256 0.01957 0.01533 0.04197 2.06202 A64 2.02196 0.01441 0.02073 0.01177 0.03957 2.06153 A65 2.13413 0.00052 0.03543 -0.01704 0.02547 2.15960 D1 0.42861 0.00121 -0.05301 0.07334 0.02034 0.44895 D2 -2.95782 0.00068 -0.01517 0.02591 0.01046 -2.94736 D3 2.57277 0.00036 -0.05493 0.07269 0.01764 2.59041 D4 -0.81366 -0.00017 -0.01709 0.02526 0.00776 -0.80590 D5 -1.61069 -0.00032 -0.06591 0.07538 0.00951 -1.60117 D6 1.28607 -0.00085 -0.02807 0.02795 -0.00036 1.28570 D7 -0.56300 -0.00099 0.04911 -0.09410 -0.04534 -0.60834 D8 -2.75284 0.00009 0.04268 -0.07988 -0.03732 -2.79016 D9 1.49852 -0.00101 0.03621 -0.08892 -0.05278 1.44573 D10 -2.71549 0.00031 0.04415 -0.08141 -0.03747 -2.75296 D11 1.37786 0.00139 0.03772 -0.06720 -0.02945 1.34841 D12 -0.65397 0.00029 0.03124 -0.07624 -0.04492 -0.69889 D13 1.56735 -0.00305 0.02858 -0.11387 -0.08567 1.48168 D14 -0.62249 -0.00196 0.02215 -0.09965 -0.07765 -0.70014 D15 -2.65432 -0.00306 0.01568 -0.10869 -0.09311 -2.74743 D16 -0.55523 -0.00219 -0.00638 -0.03854 -0.04505 -0.60028 D17 2.60561 -0.00207 0.00210 -0.03980 -0.03783 2.56778 D18 1.56445 -0.00097 0.00359 -0.04778 -0.04418 1.52026 D19 -1.55790 -0.00084 0.01207 -0.04904 -0.03696 -1.59486 D20 -2.72865 0.00181 0.02699 -0.02043 0.00668 -2.72197 D21 0.43219 0.00193 0.03547 -0.02169 0.01391 0.44609 D22 -0.05492 -0.00054 0.01411 -0.00772 0.00640 -0.04852 D23 3.07573 -0.00013 0.02118 -0.03646 -0.01500 3.06073 D24 -2.95563 -0.00059 -0.02616 0.03894 0.01217 -2.94346 D25 0.17501 -0.00018 -0.01908 0.01020 -0.00922 0.16579 D26 -0.16934 -0.00024 0.02931 -0.03426 -0.00519 -0.17452 D27 2.98297 -0.00062 0.02241 -0.00615 0.01621 2.99918 D28 -0.04684 0.00012 -0.02512 -0.00003 -0.02489 -0.07174 D29 3.11255 0.00098 -0.01105 0.07368 0.06211 -3.10853 D30 0.44010 -0.00050 -0.01783 0.06519 0.04720 0.48730 D31 2.60207 0.00046 -0.00954 0.05510 0.04542 2.64749 D32 -1.67108 0.00084 -0.00439 0.06584 0.06127 -1.60980 D33 -2.71905 -0.00138 -0.03184 -0.00759 -0.03945 -2.75850 D34 -0.55708 -0.00042 -0.02355 -0.01768 -0.04123 -0.59831 D35 1.45296 -0.00005 -0.01840 -0.00694 -0.02537 1.42758 D36 2.15497 -0.00065 -0.02736 -0.00595 -0.03342 2.12155 D37 -2.08044 0.00044 -0.01171 -0.00646 -0.01830 -2.09873 D38 0.03296 -0.00039 -0.01467 -0.01468 -0.02953 0.00343 D39 -0.97005 0.00018 -0.01397 0.06277 0.04896 -0.92109 D40 1.07773 0.00127 0.00167 0.06226 0.06408 1.14181 D41 -3.09206 0.00044 -0.00128 0.05404 0.05285 -3.03921 D42 0.63848 0.00013 0.02846 -0.05444 -0.02588 0.61260 D43 -2.47184 -0.00165 -0.02869 0.05465 0.02594 -2.44590 D44 -1.55871 0.00203 0.01898 -0.03016 -0.01117 -1.56988 D45 1.61415 0.00024 -0.03818 0.07893 0.04065 1.65480 D46 2.71932 0.00058 0.02383 -0.04706 -0.02318 2.69615 D47 -0.39100 -0.00121 -0.03333 0.06203 0.02864 -0.36236 D48 3.10511 0.00129 0.05249 -0.06393 -0.01164 3.09347 D49 -0.00536 -0.00042 -0.00453 0.04476 0.04043 0.03506 D50 -2.80384 0.00012 0.02600 -0.03246 -0.00645 -2.81029 D51 -0.65177 -0.00185 0.01216 -0.03397 -0.02182 -0.67359 D52 1.36507 0.00019 0.02952 -0.03294 -0.00343 1.36165 D53 -3.07328 0.00007 0.00970 -0.02478 -0.01507 -3.08835 D54 -0.98351 -0.00009 0.00754 -0.02518 -0.01763 -1.00113 D55 1.11700 0.00019 0.01568 -0.02743 -0.01175 1.10525 D56 1.12923 -0.00047 -0.00044 -0.02230 -0.02280 1.10642 D57 -3.06418 -0.00063 -0.00261 -0.02269 -0.02536 -3.08954 D58 -0.96367 -0.00034 0.00554 -0.02495 -0.01948 -0.98316 D59 -1.01015 0.00006 0.01699 -0.02964 -0.01259 -1.02274 D60 1.07963 -0.00010 0.01482 -0.03004 -0.01515 1.06447 D61 -3.10305 0.00018 0.02297 -0.03229 -0.00927 -3.11232 D62 -3.11785 0.00001 0.00240 0.00076 0.00316 -3.11469 D63 0.04362 -0.00035 -0.00700 -0.00034 -0.00733 0.03629 D64 0.00433 -0.00006 -0.00593 0.00207 -0.00387 0.00047 D65 -3.11737 -0.00043 -0.01532 0.00097 -0.01436 -3.13173 D66 3.11651 0.00027 -0.00344 -0.00281 -0.00624 3.11026 D67 -0.03641 0.00005 0.00399 -0.00084 0.00316 -0.03325 D68 -0.00631 0.00039 0.00484 -0.00407 0.00076 -0.00554 D69 3.12397 0.00017 0.01226 -0.00210 0.01016 3.13413 D70 -0.00417 0.00015 0.00491 0.00061 0.00551 0.00134 D71 -3.12801 -0.00028 -0.00501 -0.00264 -0.00765 -3.13566 D72 3.11717 0.00056 0.01454 0.00173 0.01627 3.13344 D73 -0.00666 0.00012 0.00462 -0.00152 0.00311 -0.00355 D74 0.00590 -0.00057 -0.00275 -0.00118 -0.00392 0.00199 D75 -3.11980 -0.00030 -0.01192 -0.00123 -0.01317 -3.13296 D76 3.12980 -0.00014 0.00714 0.00204 0.00920 3.13899 D77 0.00409 0.00013 -0.00203 0.00199 -0.00005 0.00404 D78 -0.00828 0.00097 0.00185 -0.00096 0.00092 -0.00737 D79 -3.13788 0.00058 -0.00819 0.00211 -0.00607 3.13923 D80 3.11813 0.00067 0.01054 -0.00088 0.00965 3.12778 D81 -0.01147 0.00027 0.00050 0.00219 0.00266 -0.00881 D82 0.00854 -0.00088 -0.00292 0.00360 0.00067 0.00921 D83 -3.12216 -0.00063 -0.01004 0.00170 -0.00835 -3.13050 D84 3.13817 -0.00050 0.00709 0.00054 0.00764 -3.13738 D85 0.00747 -0.00026 -0.00003 -0.00136 -0.00138 0.00609 D86 0.31041 -0.02800 -0.20714 -0.04160 -0.24878 0.06163 D87 2.98369 0.02785 0.25433 -0.02608 0.22827 -3.07122 D88 -2.81979 -0.02833 -0.21668 -0.03867 -0.25536 -3.07516 D89 -0.14651 0.02752 0.24479 -0.02314 0.22169 0.07518 Item Value Threshold Converged? Maximum Force 0.028329 0.000450 NO RMS Force 0.004980 0.000300 NO Maximum Displacement 0.285418 0.001800 NO RMS Displacement 0.060678 0.001200 NO Predicted change in Energy=-3.211468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073658 -0.093875 0.104720 2 7 0 0.125423 -0.206647 1.549598 3 6 0 1.229835 -0.031575 2.354465 4 7 0 2.475669 0.235813 1.717734 5 6 0 2.604301 0.123730 0.450216 6 6 0 1.483092 -0.387069 -0.473719 7 6 0 1.594070 0.195364 -1.884009 8 8 0 1.068022 1.227877 -2.241987 9 8 0 2.262638 -0.638198 -2.696184 10 6 0 2.390255 -0.237749 -4.089901 11 6 0 2.731685 -1.477312 -4.892578 12 1 0 2.888885 -1.203080 -5.940487 13 1 0 3.646350 -1.945899 -4.517997 14 1 0 1.921779 -2.210686 -4.844572 15 1 0 1.453468 0.226929 -4.403829 16 1 0 3.178368 0.519998 -4.150996 17 1 0 1.636639 -1.470093 -0.564807 18 6 0 3.955846 0.377726 -0.158645 19 1 0 4.310766 -0.501667 -0.709188 20 1 0 3.902475 1.201136 -0.879987 21 1 0 4.661904 0.631683 0.632235 22 8 0 1.144802 -0.068598 3.569170 23 1 0 -0.752850 -0.212038 2.052570 24 6 0 -0.968890 -1.039400 -0.488507 25 6 0 -1.227861 -2.299855 0.076784 26 6 0 -2.164328 -3.165875 -0.499724 27 6 0 -2.858933 -2.791627 -1.651798 28 6 0 -2.587377 -1.538196 -2.203225 29 6 0 -1.663105 -0.654872 -1.643534 30 1 0 -1.501269 0.309163 -2.109778 31 7 0 -3.310445 -1.125959 -3.424129 32 8 0 -4.175567 -1.881601 -3.870430 33 8 0 -3.007274 -0.050197 -3.943365 34 1 0 -3.594704 -3.432497 -2.118992 35 1 0 -2.356363 -4.133487 -0.047296 36 1 0 -0.697084 -2.593911 0.976433 37 1 0 -0.191515 0.928202 -0.195572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450196 0.000000 3 C 2.530213 1.377746 0.000000 4 N 2.912073 2.397436 1.424439 0.000000 5 C 2.563372 2.731780 2.353601 1.278949 0.000000 6 C 1.551470 2.443282 2.861667 2.485088 1.540026 7 C 2.519991 3.756087 4.260144 3.708289 2.544465 8 O 2.871031 4.162026 4.768623 4.317992 3.290479 9 O 3.596246 4.772902 5.190735 4.504659 3.255319 10 C 4.793972 6.077366 6.551255 5.827537 4.559512 11 C 5.826834 7.064618 7.540911 6.833489 5.578980 12 H 6.760205 8.045556 8.539971 7.803174 6.533185 13 H 6.128918 7.227560 7.532258 6.709300 5.482004 14 H 5.691392 6.937469 7.553373 7.025384 5.826673 15 H 4.725866 6.115144 6.766932 6.206328 4.989671 16 H 5.303506 6.507323 6.813371 5.917477 4.653787 17 H 2.187499 2.889771 3.279782 2.970536 2.122949 18 C 3.919586 4.234586 3.730199 2.394130 1.503961 19 H 4.333801 4.765107 4.370251 3.130720 2.155774 20 H 4.160113 4.706469 4.373129 3.117014 2.148372 21 H 4.675116 4.703617 3.896805 2.472780 2.127176 22 O 3.626348 2.266464 1.218240 2.300367 3.448912 23 H 2.119244 1.012113 2.013639 3.276587 3.735068 24 C 1.527365 2.458632 3.732639 4.284701 3.873212 25 C 2.561461 2.895182 4.046380 4.778962 4.549580 26 C 3.848521 4.266111 5.430521 6.165888 5.870579 27 C 4.354689 5.083054 6.355002 6.998366 6.539472 28 C 3.807070 4.818297 6.132989 6.644958 6.062695 29 C 2.527342 3.687253 4.974092 5.405636 4.816717 30 H 2.747151 4.037725 5.244473 5.520079 4.841866 31 N 4.997012 6.114596 7.429937 7.859536 7.180285 32 O 6.087175 7.119037 8.449277 8.941475 8.285888 33 O 5.087342 6.325418 7.590527 7.886223 7.129066 34 H 5.435823 6.140359 7.406366 8.063895 7.594422 35 H 4.716627 4.912169 5.954405 6.749419 6.555882 36 H 2.757554 2.589221 3.489635 4.315464 4.308319 37 H 1.097786 2.105695 3.073125 3.354701 2.980068 6 7 8 9 10 6 C 0.000000 7 C 1.529856 0.000000 8 O 2.430453 1.212831 0.000000 9 O 2.368567 1.342177 2.261778 0.000000 10 C 3.731221 2.384840 2.703913 1.455710 0.000000 11 C 4.719526 3.625397 4.136600 2.397554 1.515712 12 H 5.703305 4.481876 4.785813 3.352131 2.145965 13 H 4.844153 3.966706 4.679835 2.635098 2.163058 14 H 4.756299 3.829022 4.396143 2.684115 2.163673 15 H 3.977893 2.523937 2.413302 2.078281 1.091808 16 H 4.149589 2.784712 2.932400 2.072789 1.095005 17 H 1.097641 2.125054 3.227274 2.372066 3.809580 18 C 2.607431 2.930550 3.660956 3.215301 4.276057 19 H 2.839775 3.040805 3.981982 2.856856 3.897081 20 H 2.922476 2.710788 3.144819 3.061175 3.828936 21 H 3.516509 3.991674 4.640322 4.295050 5.311768 22 O 4.069498 5.478017 5.954517 6.389731 7.761516 23 H 3.378196 4.601158 4.881817 5.641405 6.899979 24 C 2.537316 3.168727 3.516283 3.934155 4.989643 25 C 3.363193 4.246659 4.805483 4.757525 5.891036 26 C 4.585423 5.228739 5.726134 5.550821 6.496731 27 C 5.101270 5.367054 5.650284 5.653184 6.326185 28 C 4.570011 4.537799 4.584168 4.957384 5.479738 29 C 3.367305 3.374895 3.370748 4.064458 4.752729 30 H 3.473880 3.105647 2.731807 3.925349 4.400450 31 N 5.677048 5.307742 5.109694 5.641549 5.807766 32 O 6.766956 6.445802 6.309985 6.661486 6.772033 33 O 5.684656 5.047139 4.597412 5.447310 5.402774 34 H 6.145370 6.335611 6.593575 6.515345 7.064746 35 H 5.381347 6.141529 6.729584 6.369366 7.351858 36 H 3.424362 4.605601 5.299045 5.106161 6.383643 37 H 2.147467 2.564407 2.421580 3.837909 4.815680 11 12 13 14 15 11 C 0.000000 12 H 1.094545 0.000000 13 H 1.093845 1.774545 0.000000 14 H 1.093659 1.775273 1.775079 0.000000 15 H 2.185670 2.542964 3.089166 2.521019 0.000000 16 H 2.176860 2.501016 2.536602 3.084915 1.767794 17 H 4.464167 5.526062 4.460162 4.352721 4.201372 18 C 5.229710 6.088272 4.949644 5.726711 4.930134 19 H 4.576695 5.466281 4.127261 5.072417 4.727090 20 H 4.964446 5.693531 4.817111 5.592998 4.400475 21 H 6.220705 7.050577 5.848092 6.751501 5.984967 22 O 8.723752 9.734601 8.670886 8.716839 7.984442 23 H 7.872610 8.839308 8.095158 7.662820 6.837076 24 C 5.769044 6.680817 6.193462 5.357536 4.775055 25 C 6.406961 7.372792 6.707848 5.843623 5.800867 26 C 6.791123 7.680457 7.169298 6.040394 6.312020 27 C 6.594323 7.345322 7.158845 5.778106 5.939879 28 C 5.960600 6.638439 6.662112 5.268913 4.928159 29 C 5.526923 6.283706 6.174108 5.051594 4.255565 30 H 5.371534 6.019524 6.114148 5.054305 3.741645 31 N 6.227931 6.691016 7.089841 5.529056 5.048265 32 O 6.994167 7.392700 7.848940 6.183437 6.034604 33 O 5.989434 6.331061 6.942233 5.456689 4.493000 34 H 7.179049 7.849272 7.771619 6.273213 6.640476 35 H 7.511342 8.416034 7.797773 6.709212 7.246200 36 H 6.888290 7.914377 7.033783 6.394483 6.444317 37 H 6.032700 6.858228 6.455465 5.994317 4.572437 16 17 18 19 20 16 H 0.000000 17 H 4.381569 0.000000 18 C 4.069838 2.993012 0.000000 19 H 3.764594 2.847745 1.096539 0.000000 20 H 3.418739 3.516933 1.095987 1.759378 0.000000 21 H 5.009256 3.873319 1.090185 1.790864 1.785448 22 O 8.005172 4.392704 4.690178 5.339964 5.386277 23 H 7.380689 3.760720 5.235370 5.775066 5.680580 24 C 5.748504 2.641988 5.135181 5.311556 5.376194 25 C 6.726109 3.050492 5.839151 5.876021 6.284322 26 C 7.447271 4.162602 7.080252 7.004907 7.484750 27 C 7.325425 4.810215 7.662605 7.585316 7.890152 28 C 6.424468 4.531155 7.117923 7.133787 7.167501 29 C 5.577414 3.566027 5.902861 6.048439 5.916372 30 H 5.109797 3.924176 5.795837 6.033147 5.613239 31 N 6.733662 5.724316 8.106999 8.114401 7.994638 32 O 7.741238 6.699122 9.219642 9.160542 9.148813 33 O 6.215336 5.915800 7.936767 8.013579 7.661250 34 H 8.100973 5.799437 8.681680 8.548320 8.900190 35 H 8.314357 4.827582 7.759344 7.620947 8.265871 36 H 7.141854 3.014075 5.636380 5.683077 6.245368 37 H 5.212305 3.038141 4.183897 4.751722 4.159768 21 22 23 24 25 21 H 0.000000 22 O 4.635298 0.000000 23 H 5.661163 2.433461 0.000000 24 C 5.979501 4.677060 2.681096 0.000000 25 C 6.602407 4.775437 2.913477 1.405477 0.000000 26 C 7.893049 6.090924 4.151099 2.439485 1.399757 27 C 8.573147 7.120624 4.981186 2.827686 2.426980 28 C 8.080859 7.029183 4.820371 2.410094 2.761675 29 C 6.843982 5.949818 3.832212 1.401386 2.419690 30 H 6.753322 6.276531 4.261094 2.174988 3.415082 31 N 9.116016 8.359035 6.113164 3.756095 4.239290 32 O 10.231886 9.324213 7.041617 4.735978 4.944129 33 O 8.956415 8.583604 6.407797 4.131535 4.938509 34 H 9.605123 8.132276 5.987438 3.909001 3.421440 35 H 8.510269 6.469953 4.728472 3.419521 2.156645 36 H 6.264318 4.061038 2.614287 2.153237 1.085155 37 H 4.932430 4.117358 2.582515 2.135786 3.401256 26 27 28 29 30 26 C 0.000000 27 C 1.396357 0.000000 28 C 2.393789 1.396032 0.000000 29 C 2.804400 2.448631 1.395634 0.000000 30 H 3.886877 3.415830 2.145017 1.083023 0.000000 31 N 3.745262 2.473756 1.477624 2.471066 2.657105 32 O 4.129904 2.735690 2.328057 3.574408 3.879589 33 O 4.719817 3.576133 2.327776 2.731601 2.399840 34 H 2.176946 1.081824 2.147133 3.416480 4.287491 35 H 1.085285 2.151185 3.381854 3.889646 4.972139 36 H 2.158468 3.408853 3.846812 3.399602 4.312685 37 H 4.554773 4.803420 3.981701 2.601595 2.400594 31 32 33 34 35 31 N 0.000000 32 O 1.232322 0.000000 33 O 1.232389 2.173538 0.000000 34 H 2.665391 2.410440 3.887592 0.000000 35 H 4.621527 4.795504 5.681224 2.513325 0.000000 36 H 5.324423 6.008270 6.000989 4.322161 2.484254 37 H 4.936687 6.105100 4.788707 5.856359 5.507200 36 37 36 H 0.000000 37 H 3.746261 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.876848 -0.991420 -0.549853 2 7 0 -1.735292 -2.148590 -0.385228 3 6 0 -3.101602 -2.147120 -0.208082 4 7 0 -3.754989 -0.884465 -0.119696 5 6 0 -3.082763 0.198197 -0.011682 6 6 0 -1.549129 0.233795 0.123902 7 6 0 -0.954609 1.525039 -0.441511 8 8 0 -0.599866 1.669296 -1.592296 9 8 0 -0.783265 2.438634 0.526696 10 6 0 -0.165417 3.698917 0.140633 11 6 0 0.354546 4.358831 1.402193 12 1 0 0.778702 5.337210 1.155425 13 1 0 -0.451246 4.505458 2.127241 14 1 0 1.134802 3.751266 1.869265 15 1 0 0.622838 3.490040 -0.585362 16 1 0 -0.927362 4.308319 -0.356465 17 1 0 -1.341080 0.234098 1.201646 18 6 0 -3.830509 1.496331 0.121072 19 1 0 -3.559484 2.013188 1.049405 20 1 0 -3.574026 2.172187 -0.702714 21 1 0 -4.901770 1.294614 0.106475 22 8 0 -3.738869 -3.184380 -0.162344 23 1 0 -1.352524 -3.055362 -0.621083 24 6 0 0.511888 -1.243390 0.033898 25 6 0 0.697501 -2.035094 1.180248 26 6 0 1.974723 -2.228568 1.719314 27 6 0 3.090617 -1.634730 1.126060 28 6 0 2.888956 -0.848146 -0.009512 29 6 0 1.626622 -0.645415 -0.569160 30 1 0 1.532426 -0.033031 -1.457445 31 7 0 4.057542 -0.209108 -0.649364 32 8 0 5.175691 -0.451118 -0.191336 33 8 0 3.857434 0.543012 -1.604903 34 1 0 4.092497 -1.769346 1.511364 35 1 0 2.101172 -2.847446 2.601835 36 1 0 -0.164479 -2.505695 1.641860 37 1 0 -0.754161 -0.747274 -1.613090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3526819 0.2068552 0.1476801 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1813.8732298853 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.35D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.008321 0.000931 0.014077 Ang= 1.88 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999882 0.001028 -0.000129 0.015352 Ang= 1.76 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.81838483 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0092 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 0.001784865 0.000670272 -0.002049409 2 7 -0.000080130 -0.003786581 0.001483094 3 6 -0.002560715 0.004881356 0.001070818 4 7 0.000784734 0.000903030 0.000089452 5 6 -0.001306388 -0.005419950 0.001353492 6 6 0.003104170 0.002444701 0.000287852 7 6 -0.009833061 -0.005903198 -0.002252084 8 8 0.003607235 0.003106325 0.001382777 9 8 0.002654835 0.000304912 -0.000215253 10 6 0.000523559 0.000819229 0.000902395 11 6 0.000158121 0.000445717 0.000490416 12 1 -0.000110080 -0.000080744 -0.000442721 13 1 0.000561203 -0.000242867 -0.000105381 14 1 -0.000358199 -0.000326894 -0.000045571 15 1 -0.000545078 -0.000376953 -0.000325846 16 1 0.000210943 0.000129813 0.000043118 17 1 -0.000218958 -0.000189730 0.001030169 18 6 -0.001336045 0.001563861 -0.000239473 19 1 -0.000446468 -0.000511112 0.000260259 20 1 0.000580906 0.001188926 -0.000526921 21 1 0.000632241 0.000175765 -0.000032689 22 8 0.001225172 -0.001333614 -0.002472625 23 1 0.000040600 -0.000483238 0.000498158 24 6 -0.001743466 0.000118788 -0.001606890 25 6 -0.001284021 0.001411483 -0.003360483 26 6 0.000310916 0.002736622 -0.001216472 27 6 0.002502576 0.003018122 0.001327189 28 6 -0.000180035 -0.000129321 0.000356823 29 6 -0.001734000 -0.003579366 0.001133470 30 1 0.000660319 0.000427998 -0.000094020 31 7 -0.002408672 0.001766031 -0.005565669 32 8 0.002314539 -0.001426554 0.004114933 33 8 0.001887582 -0.001359961 0.004238054 34 1 -0.000345953 -0.000751198 -0.000149923 35 1 0.000006834 -0.000287971 0.000180456 36 1 0.000154897 -0.000482225 0.000425075 37 1 0.000785021 0.000558526 0.000033429 ------------------------------------------------------------------- Cartesian Forces: Max 0.009833061 RMS 0.002015163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006600103 RMS 0.001137045 Search for a local minimum. Step number 5 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -2.24D-03 DEPred=-3.21D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 7.1352D-01 1.4788D+00 Trust test= 6.97D-01 RLast= 4.93D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00399 0.00424 0.00545 0.00634 Eigenvalues --- 0.00642 0.01011 0.01328 0.01468 0.01592 Eigenvalues --- 0.01788 0.01884 0.02130 0.02185 0.02593 Eigenvalues --- 0.02791 0.02799 0.02818 0.02833 0.02846 Eigenvalues --- 0.02848 0.02855 0.02880 0.03951 0.04419 Eigenvalues --- 0.05234 0.05286 0.05421 0.05455 0.05508 Eigenvalues --- 0.05658 0.06338 0.06622 0.07267 0.07372 Eigenvalues --- 0.11093 0.11379 0.13202 0.13625 0.15534 Eigenvalues --- 0.15835 0.15945 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16107 Eigenvalues --- 0.16745 0.19065 0.21500 0.21912 0.21994 Eigenvalues --- 0.23388 0.23466 0.24657 0.24782 0.24902 Eigenvalues --- 0.24956 0.24991 0.24996 0.25000 0.25092 Eigenvalues --- 0.25282 0.26853 0.28071 0.28900 0.29708 Eigenvalues --- 0.30260 0.30862 0.31323 0.31578 0.31773 Eigenvalues --- 0.31830 0.31928 0.31979 0.32023 0.32070 Eigenvalues --- 0.32149 0.32186 0.32252 0.33145 0.33282 Eigenvalues --- 0.33304 0.33355 0.35452 0.38938 0.40559 Eigenvalues --- 0.44793 0.49066 0.50086 0.50352 0.50589 Eigenvalues --- 0.53299 0.55863 0.56359 0.56692 0.58316 Eigenvalues --- 0.75455 0.94453 0.95024 1.00012 1.03105 RFO step: Lambda=-3.11701651D-03 EMin= 2.96514997D-03 Quartic linear search produced a step of -0.14766. Iteration 1 RMS(Cart)= 0.14220000 RMS(Int)= 0.00316297 Iteration 2 RMS(Cart)= 0.00766432 RMS(Int)= 0.00095819 Iteration 3 RMS(Cart)= 0.00002303 RMS(Int)= 0.00095814 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74047 0.00153 0.00131 -0.00470 -0.00353 2.73695 R2 2.93185 -0.00171 -0.00115 0.00150 0.00014 2.93199 R3 2.88630 -0.00092 0.00008 -0.00125 -0.00116 2.88514 R4 2.07451 0.00032 -0.00078 0.00761 0.00683 2.08135 R5 2.60356 -0.00071 0.00130 -0.00788 -0.00654 2.59702 R6 1.91262 0.00021 -0.00028 0.00200 0.00172 1.91433 R7 2.69180 -0.00018 -0.00733 0.02617 0.01904 2.71084 R8 2.30214 -0.00251 0.00139 -0.00844 -0.00705 2.29509 R9 2.41686 -0.00064 0.00028 -0.00213 -0.00169 2.41518 R10 2.91023 -0.00146 -0.00089 -0.00204 -0.00294 2.90729 R11 2.84207 0.00011 -0.00069 0.00548 0.00480 2.84687 R12 2.89101 -0.00051 -0.00039 0.00003 -0.00036 2.89065 R13 2.07424 0.00007 -0.00049 0.00540 0.00491 2.07915 R14 2.29192 0.00067 -0.00058 0.00323 0.00265 2.29457 R15 2.53635 0.00094 0.00106 -0.00149 -0.00043 2.53592 R16 2.75089 -0.00035 -0.00283 0.00998 0.00715 2.75804 R17 2.86428 0.00028 0.00057 -0.00031 0.00026 2.86454 R18 2.06322 0.00040 -0.00052 0.00667 0.00615 2.06937 R19 2.06926 0.00024 -0.00036 0.00524 0.00489 2.07415 R20 2.06839 0.00039 -0.00039 0.00532 0.00492 2.07331 R21 2.06707 0.00054 -0.00035 0.00552 0.00517 2.07224 R22 2.06672 0.00048 -0.00048 0.00644 0.00595 2.07267 R23 2.07216 0.00013 -0.00048 0.00514 0.00465 2.07681 R24 2.07112 0.00121 -0.00027 0.00655 0.00628 2.07739 R25 2.06015 0.00043 -0.00045 0.00604 0.00560 2.06575 R26 2.65597 -0.00310 -0.00049 -0.00612 -0.00661 2.64935 R27 2.64824 -0.00295 -0.00053 -0.00515 -0.00568 2.64255 R28 2.64516 -0.00324 -0.00031 -0.00715 -0.00746 2.63770 R29 2.05065 0.00056 -0.00027 0.00498 0.00472 2.05536 R30 2.63873 -0.00336 -0.00011 -0.00797 -0.00808 2.63065 R31 2.05089 0.00033 -0.00050 0.00586 0.00536 2.05625 R32 2.63812 -0.00333 -0.00072 -0.00484 -0.00556 2.63255 R33 2.04435 0.00075 -0.00032 0.00608 0.00577 2.05012 R34 2.63737 -0.00305 -0.00060 -0.00454 -0.00514 2.63223 R35 2.79231 -0.00347 -0.00070 -0.00087 -0.00157 2.79074 R36 2.04662 0.00052 -0.00013 0.00433 0.00420 2.05082 R37 2.32875 -0.00224 -0.00078 0.00178 0.00100 2.32975 R38 2.32888 -0.00251 -0.00071 0.00109 0.00038 2.32926 A1 1.90111 0.00026 0.00132 -0.00642 -0.00592 1.89520 A2 1.94250 -0.00050 0.00186 -0.01351 -0.01139 1.93111 A3 1.93217 0.00012 0.00136 -0.01425 -0.01259 1.91958 A4 1.93724 -0.00006 -0.00168 0.00745 0.00603 1.94327 A5 1.86858 0.00006 -0.00060 0.01010 0.00954 1.87812 A6 1.88099 0.00014 -0.00242 0.01762 0.01490 1.89588 A7 2.21527 -0.00109 0.00081 -0.01558 -0.01570 2.19957 A8 2.05394 0.00101 0.00111 0.00380 0.00487 2.05881 A9 1.98883 -0.00006 -0.00038 -0.00092 -0.00135 1.98748 A10 2.05309 0.00054 0.00125 -0.00343 -0.00254 2.05055 A11 2.12079 0.00065 -0.00147 0.00614 0.00473 2.12552 A12 2.10884 -0.00114 0.00029 -0.00208 -0.00174 2.10711 A13 2.11125 -0.00080 0.00160 -0.00718 -0.00572 2.10553 A14 2.15367 0.00111 0.00046 -0.00027 -0.00001 2.15366 A15 2.06781 0.00004 0.00052 -0.00235 -0.00160 2.06621 A16 2.05714 -0.00106 -0.00038 0.00275 0.00258 2.05972 A17 1.95523 -0.00028 0.00324 -0.02210 -0.01946 1.93577 A18 1.91521 -0.00035 -0.00077 0.00440 0.00397 1.91919 A19 1.92248 -0.00000 -0.00065 0.00024 -0.00041 1.92207 A20 1.95408 0.00033 0.00048 -0.00176 -0.00118 1.95290 A21 1.84960 0.00005 -0.00238 0.01398 0.01177 1.86137 A22 1.86397 0.00029 -0.00017 0.00691 0.00660 1.87057 A23 2.17091 -0.00046 0.00072 -0.00133 -0.00810 2.16281 A24 1.93641 0.00044 -0.00070 0.01152 0.00330 1.93970 A25 2.17264 0.00037 0.00032 0.00590 -0.00139 2.17125 A26 2.04000 -0.00047 0.00095 -0.00718 -0.00623 2.03376 A27 1.87737 -0.00005 0.00086 -0.00236 -0.00150 1.87587 A28 1.89351 0.00003 0.00073 -0.00134 -0.00062 1.89290 A29 1.88271 0.00015 0.00089 -0.00281 -0.00192 1.88079 A30 1.97042 -0.00028 -0.00111 -0.00195 -0.00306 1.96736 A31 1.95439 -0.00011 -0.00103 0.00298 0.00196 1.95635 A32 1.88282 0.00027 -0.00021 0.00519 0.00499 1.88780 A33 1.91183 0.00013 -0.00071 0.00510 0.00439 1.91622 A34 1.93623 0.00029 0.00100 -0.00336 -0.00236 1.93387 A35 1.93728 -0.00003 0.00013 -0.00039 -0.00025 1.93703 A36 1.89135 -0.00020 -0.00016 -0.00097 -0.00114 1.89021 A37 1.89272 -0.00017 -0.00023 -0.00193 -0.00216 1.89056 A38 1.89330 -0.00005 -0.00005 0.00150 0.00145 1.89476 A39 1.93766 -0.00126 -0.00188 0.00431 0.00243 1.94009 A40 1.92791 0.00094 0.00275 -0.00943 -0.00667 1.92124 A41 1.90463 0.00068 -0.00060 0.00894 0.00835 1.91297 A42 1.86276 0.00030 0.00018 0.00344 0.00362 1.86638 A43 1.91923 0.00002 -0.00024 -0.00304 -0.00328 1.91594 A44 1.91133 -0.00069 -0.00020 -0.00462 -0.00480 1.90654 A45 2.12320 -0.00131 -0.00030 -0.00345 -0.00375 2.11945 A46 2.08104 0.00158 0.00014 0.00643 0.00657 2.08761 A47 2.07865 -0.00027 0.00015 -0.00294 -0.00279 2.07586 A48 2.10886 0.00038 -0.00033 0.00354 0.00321 2.11207 A49 2.07870 0.00017 0.00062 -0.00061 0.00002 2.07871 A50 2.09559 -0.00054 -0.00029 -0.00293 -0.00322 2.09237 A51 2.10225 -0.00019 0.00010 -0.00163 -0.00153 2.10073 A52 2.09243 0.00002 0.00009 -0.00043 -0.00034 2.09208 A53 2.08850 0.00017 -0.00019 0.00207 0.00188 2.09038 A54 2.05983 -0.00000 0.00004 0.00117 0.00121 2.06104 A55 2.13632 -0.00037 -0.00094 -0.00090 -0.00183 2.13448 A56 2.08702 0.00037 0.00090 -0.00027 0.00063 2.08765 A57 2.13967 0.00027 -0.00015 -0.00113 -0.00128 2.13839 A58 2.07336 -0.00045 0.00005 -0.00036 -0.00031 2.07305 A59 2.07014 0.00018 0.00010 0.00149 0.00159 2.07173 A60 2.07708 -0.00019 0.00019 0.00097 0.00116 2.07824 A61 2.12356 -0.00039 -0.00073 -0.00230 -0.00304 2.12052 A62 2.08254 0.00058 0.00054 0.00134 0.00188 2.08442 A63 2.06202 -0.00363 -0.00244 0.00054 -0.00223 2.05979 A64 2.06153 -0.00297 -0.00186 -0.00084 -0.00304 2.05849 A65 2.15960 0.00660 0.00305 0.00100 0.00371 2.16331 D1 0.44895 0.00124 -0.01319 0.10436 0.09101 0.53996 D2 -2.94736 0.00059 -0.00446 0.04125 0.03670 -2.91065 D3 2.59041 0.00101 -0.01316 0.10046 0.08720 2.67761 D4 -0.80590 0.00037 -0.00443 0.03735 0.03290 -0.77300 D5 -1.60117 0.00094 -0.01407 0.10425 0.09021 -1.51096 D6 1.28570 0.00030 -0.00534 0.04114 0.03591 1.32161 D7 -0.60834 -0.00050 0.01614 -0.09441 -0.07824 -0.68657 D8 -2.79016 -0.00047 0.01371 -0.07947 -0.06578 -2.85593 D9 1.44573 -0.00061 0.01475 -0.09066 -0.07599 1.36975 D10 -2.75296 -0.00001 0.01402 -0.07797 -0.06388 -2.81684 D11 1.34841 0.00002 0.01160 -0.06302 -0.05142 1.29699 D12 -0.69889 -0.00012 0.01264 -0.07422 -0.06163 -0.76052 D13 1.48168 -0.00018 0.01814 -0.10916 -0.09108 1.39060 D14 -0.70014 -0.00015 0.01572 -0.09422 -0.07862 -0.77876 D15 -2.74743 -0.00029 0.01676 -0.10541 -0.08883 -2.83626 D16 -0.60028 -0.00020 0.00543 -0.04301 -0.03729 -0.63757 D17 2.56778 -0.00021 0.00599 -0.04474 -0.03845 2.52934 D18 1.52026 -0.00026 0.00721 -0.05536 -0.04849 1.47178 D19 -1.59486 -0.00027 0.00778 -0.05708 -0.04965 -1.64451 D20 -2.72197 -0.00014 0.00420 -0.02859 -0.02435 -2.74631 D21 0.44609 -0.00015 0.00477 -0.03031 -0.02550 0.42059 D22 -0.04852 -0.00109 0.00177 -0.04469 -0.04264 -0.09115 D23 3.06073 0.00063 0.00629 -0.02277 -0.01614 3.04459 D24 -2.94346 -0.00060 -0.00683 0.01573 0.00887 -2.93459 D25 0.16579 0.00112 -0.00231 0.03765 0.03537 0.20115 D26 -0.17452 0.00036 0.00640 -0.02568 -0.01900 -0.19353 D27 2.99918 -0.00137 0.00192 -0.04761 -0.04533 2.95385 D28 -0.07174 0.00026 -0.00115 0.02136 0.02013 -0.05160 D29 -3.10853 -0.00069 -0.01129 0.01968 0.00824 -3.10028 D30 0.48730 -0.00009 -0.01040 0.03929 0.02847 0.51577 D31 2.64749 -0.00051 -0.00854 0.02706 0.01834 2.66583 D32 -1.60980 0.00004 -0.00989 0.04264 0.03264 -1.57716 D33 -2.75850 0.00092 -0.00030 0.04067 0.04009 -2.71841 D34 -0.59831 0.00050 0.00156 0.02843 0.02995 -0.56836 D35 1.42758 0.00105 0.00021 0.04402 0.04426 1.47184 D36 2.12155 0.00044 -0.00032 0.02719 0.02691 2.14846 D37 -2.09873 0.00061 0.00045 0.02818 0.02868 -2.07005 D38 0.00343 0.00077 0.00154 0.02231 0.02388 0.02732 D39 -0.92109 -0.00059 -0.00992 0.02577 0.01581 -0.90528 D40 1.14181 -0.00042 -0.00914 0.02676 0.01758 1.15939 D41 -3.03921 -0.00026 -0.00805 0.02089 0.01278 -3.02642 D42 0.61260 0.00225 0.00929 0.10707 0.11579 0.72839 D43 -2.44590 -0.00234 -0.00935 -0.09978 -0.10893 -2.55483 D44 -1.56988 0.00264 0.00530 0.13373 0.13886 -1.43101 D45 1.65480 -0.00196 -0.01334 -0.07312 -0.08585 1.56895 D46 2.69615 0.00223 0.00800 0.11379 0.12138 2.81753 D47 -0.36236 -0.00236 -0.01064 -0.09306 -0.10334 -0.46570 D48 3.09347 0.00242 0.01181 0.09879 0.11075 -3.07896 D49 0.03506 -0.00213 -0.00684 -0.10789 -0.11488 -0.07982 D50 -2.81029 -0.00043 0.00595 -0.04669 -0.04074 -2.85102 D51 -0.67359 -0.00077 0.00556 -0.05124 -0.04568 -0.71927 D52 1.36165 -0.00035 0.00618 -0.04733 -0.04115 1.32050 D53 -3.08835 -0.00022 0.00409 -0.02585 -0.02176 -3.11011 D54 -1.00113 -0.00019 0.00405 -0.02589 -0.02183 -1.02297 D55 1.10525 -0.00008 0.00475 -0.02650 -0.02175 1.08350 D56 1.10642 -0.00006 0.00328 -0.02144 -0.01816 1.08827 D57 -3.08954 -0.00004 0.00324 -0.02147 -0.01823 -3.10778 D58 -0.98316 0.00008 0.00394 -0.02209 -0.01815 -1.00131 D59 -1.02274 -0.00013 0.00513 -0.02905 -0.02392 -1.04666 D60 1.06447 -0.00010 0.00509 -0.02908 -0.02399 1.04048 D61 -3.11232 0.00001 0.00578 -0.02970 -0.02391 -3.13624 D62 -3.11469 -0.00007 -0.00001 -0.00064 -0.00064 -3.11534 D63 0.03629 -0.00007 -0.00026 -0.00138 -0.00164 0.03465 D64 0.00047 -0.00003 -0.00057 0.00122 0.00065 0.00111 D65 -3.13173 -0.00003 -0.00083 0.00047 -0.00035 -3.13209 D66 3.11026 0.00001 0.00026 -0.00136 -0.00109 3.10917 D67 -0.03325 0.00016 0.00030 0.00336 0.00365 -0.02960 D68 -0.00554 0.00002 0.00082 -0.00302 -0.00221 -0.00775 D69 3.13413 0.00017 0.00086 0.00169 0.00254 3.13667 D70 0.00134 0.00004 0.00013 0.00118 0.00131 0.00265 D71 -3.13566 -0.00002 0.00017 -0.00259 -0.00242 -3.13808 D72 3.13344 0.00004 0.00039 0.00195 0.00234 3.13578 D73 -0.00355 -0.00002 0.00043 -0.00182 -0.00139 -0.00494 D74 0.00199 -0.00004 0.00005 -0.00168 -0.00163 0.00036 D75 -3.13296 -0.00009 -0.00035 -0.00268 -0.00303 -3.13599 D76 3.13899 0.00003 0.00001 0.00207 0.00209 3.14108 D77 0.00404 -0.00003 -0.00038 0.00107 0.00069 0.00473 D78 -0.00737 0.00003 0.00022 -0.00019 0.00004 -0.00733 D79 3.13923 -0.00001 -0.00068 0.00189 0.00121 3.14045 D80 3.12778 0.00008 0.00060 0.00078 0.00139 3.12916 D81 -0.00881 0.00005 -0.00030 0.00286 0.00256 -0.00624 D82 0.00921 -0.00002 -0.00066 0.00256 0.00190 0.01112 D83 -3.13050 -0.00017 -0.00070 -0.00204 -0.00274 -3.13324 D84 -3.13738 0.00001 0.00024 0.00048 0.00072 -3.13666 D85 0.00609 -0.00013 0.00020 -0.00412 -0.00392 0.00217 D86 0.06163 0.00006 -0.00308 0.00247 -0.00062 0.06101 D87 -3.07122 -0.00043 0.01518 -0.08279 -0.06760 -3.13882 D88 -3.07516 0.00003 -0.00395 0.00448 0.00052 -3.07463 D89 0.07518 -0.00046 0.01432 -0.08079 -0.06646 0.00872 Item Value Threshold Converged? Maximum Force 0.006600 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.692448 0.001800 NO RMS Displacement 0.142635 0.001200 NO Predicted change in Energy=-2.037286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055497 -0.129290 0.094085 2 7 0 0.129865 -0.273106 1.533337 3 6 0 1.236411 -0.036410 2.313202 4 7 0 2.463729 0.281526 1.642054 5 6 0 2.571074 0.135257 0.376940 6 6 0 1.451503 -0.441220 -0.506875 7 6 0 1.531070 0.082263 -1.941975 8 8 0 1.089929 1.156426 -2.296842 9 8 0 2.297518 -0.712160 -2.705050 10 6 0 2.520426 -0.277202 -4.080277 11 6 0 3.031914 -1.473058 -4.858804 12 1 0 3.243387 -1.179238 -5.894510 13 1 0 3.956974 -1.860019 -4.414936 14 1 0 2.288207 -2.279071 -4.874085 15 1 0 1.577841 0.114175 -4.477170 16 1 0 3.249196 0.543227 -4.058001 17 1 0 1.611297 -1.528997 -0.548486 18 6 0 3.899507 0.432798 -0.268253 19 1 0 4.274699 -0.438159 -0.823653 20 1 0 3.792017 1.252568 -0.992755 21 1 0 4.622983 0.722256 0.498405 22 8 0 1.186902 -0.085779 3.525697 23 1 0 -0.739086 -0.303929 2.053131 24 6 0 -1.016608 -1.049714 -0.484164 25 6 0 -1.247162 -2.327000 0.045860 26 6 0 -2.208341 -3.173265 -0.509350 27 6 0 -2.957467 -2.762051 -1.608260 28 6 0 -2.716738 -1.492203 -2.128094 29 6 0 -1.768569 -0.628209 -1.585232 30 1 0 -1.627604 0.353532 -2.025765 31 7 0 -3.501801 -1.041036 -3.294732 32 8 0 -4.386900 -1.786247 -3.720387 33 8 0 -3.274159 0.083965 -3.743988 34 1 0 -3.715710 -3.391912 -2.061358 35 1 0 -2.374212 -4.159673 -0.080989 36 1 0 -0.670058 -2.654127 0.907790 37 1 0 -0.195167 0.910738 -0.167824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448330 0.000000 3 C 2.515485 1.374284 0.000000 4 N 2.892155 2.401324 1.434515 0.000000 5 C 2.545215 2.731943 2.357945 1.278057 0.000000 6 C 1.551542 2.436689 2.857090 2.482913 1.538471 7 C 2.523413 3.763968 4.267017 3.708749 2.542004 8 O 2.905107 4.199471 4.764118 4.262356 3.222684 9 O 3.633394 4.780734 5.173532 4.462326 3.208054 10 C 4.850056 6.101431 6.525583 5.749822 4.476547 11 C 5.932612 7.121885 7.531630 6.757407 5.496551 12 H 6.865005 8.104814 8.526461 7.716313 6.442902 13 H 6.208721 7.248932 7.482971 6.595689 5.372516 14 H 5.855703 7.052474 7.602163 7.003394 5.786385 15 H 4.824228 6.194579 6.800617 6.185281 4.954729 16 H 5.281270 6.454432 6.706676 5.759867 4.504996 17 H 2.189198 2.847085 3.249248 2.967001 2.132446 18 C 3.901749 4.237243 3.738469 2.394496 1.506499 19 H 4.328892 4.770984 4.385482 3.142812 2.161612 20 H 4.129447 4.703209 4.372863 3.106362 2.148290 21 H 4.663747 4.716984 3.916367 2.482851 2.137675 22 O 3.613576 2.263165 1.214509 2.305062 3.446659 23 H 2.121255 1.013021 2.010421 3.281732 3.736262 24 C 1.526749 2.447005 3.732042 4.290192 3.875193 25 C 2.555225 2.885701 4.068878 4.808633 4.555353 26 C 3.841208 4.248611 5.447290 6.196157 5.880020 27 C 4.348260 5.059259 6.355753 7.015502 6.549823 28 C 3.805378 4.795355 6.121424 6.648111 6.073284 29 C 2.529079 3.668191 4.957612 5.399569 4.823433 30 H 2.749493 4.018530 5.213566 5.495188 4.842472 31 N 4.996972 6.090071 7.410050 7.855481 7.193376 32 O 6.085276 7.091712 8.431354 8.942179 8.300221 33 O 5.085556 6.290074 7.553096 7.872219 7.152022 34 H 5.432554 6.118597 7.410780 8.086710 7.609854 35 H 4.709365 4.897127 5.980806 6.789609 6.565970 36 H 2.750154 2.588522 3.530191 4.356354 4.308991 37 H 1.101403 2.097875 3.016951 3.277392 2.924077 6 7 8 9 10 6 C 0.000000 7 C 1.529666 0.000000 8 O 2.426354 1.214233 0.000000 9 O 2.370891 1.341952 2.261973 0.000000 10 C 3.733457 2.383353 2.698565 1.459494 0.000000 11 C 4.743594 3.630351 4.153209 2.399367 1.515848 12 H 5.725568 4.488423 4.799575 3.359387 2.151228 13 H 4.854207 3.971524 4.669605 2.644822 2.163556 14 H 4.811475 3.840107 4.458777 2.675819 2.165995 15 H 4.010943 2.535827 2.465395 2.083548 1.095064 16 H 4.100163 2.764419 2.853091 2.076575 1.097591 17 H 1.100239 2.131762 3.246548 2.406011 3.855781 18 C 2.610283 2.921252 3.540133 3.132935 4.115518 19 H 2.840914 3.008152 3.854316 2.742987 3.702564 20 H 2.929676 2.717078 3.001860 3.004270 3.672864 21 H 3.524564 3.990610 4.525968 4.210399 5.136535 22 O 4.056844 5.481070 5.954363 6.359876 7.724361 23 H 3.372114 4.611250 4.939656 5.659320 6.945777 24 C 2.542116 3.145990 3.548289 4.003712 5.102883 25 C 3.338334 4.180264 4.804634 4.768645 5.951587 26 C 4.567114 5.160821 5.728869 5.583986 6.595448 27 C 5.102776 5.324327 5.675388 5.746292 6.503281 28 C 4.594252 4.534034 4.640521 5.107261 5.719715 29 C 3.400983 3.394062 3.444173 4.218307 4.974328 30 H 3.524139 3.171409 2.846596 4.123557 4.671724 31 N 5.715518 5.331186 5.187351 5.838492 6.121090 32 O 6.798728 6.455730 6.378202 6.845876 7.079399 33 O 5.752094 5.132005 4.721193 5.723355 5.815561 34 H 6.150048 6.293875 6.620952 6.614706 7.257193 35 H 5.352043 6.058756 6.720951 6.371507 7.417908 36 H 3.376278 4.522605 5.280866 5.062643 6.380421 37 H 2.157375 2.610341 2.498911 3.909578 4.908456 11 12 13 14 15 11 C 0.000000 12 H 1.097150 0.000000 13 H 1.096582 1.778148 0.000000 14 H 1.096809 1.778558 1.780788 0.000000 15 H 2.186157 2.540829 3.092182 2.527803 0.000000 16 H 2.180345 2.517873 2.530602 3.091094 1.775729 17 H 4.538736 5.600538 4.534447 4.442029 4.258602 18 C 5.045609 5.889306 4.738702 5.582491 4.817326 19 H 4.347180 5.227465 3.875558 4.872484 4.574527 20 H 4.790943 5.499261 4.628902 5.458813 4.282483 21 H 6.004215 6.810898 5.590406 6.582005 5.865065 22 O 8.696463 9.703869 8.595050 8.750984 8.014904 23 H 7.960034 8.932594 8.143113 7.813578 6.941742 24 C 5.975553 6.887392 6.390938 5.630677 4.902030 25 C 6.564712 7.534612 6.870211 6.058629 5.864962 26 C 7.019169 7.918171 7.415479 6.330042 6.394218 27 C 6.935433 7.702456 7.516688 6.198063 6.088706 28 C 6.364287 7.057402 7.064232 5.762734 5.151895 29 C 5.871515 6.632738 6.504339 5.477165 4.484741 30 H 5.750971 6.406491 6.464941 5.511543 4.042470 31 N 6.732191 7.230180 7.586759 6.127910 5.341857 32 O 7.512183 7.957170 8.373057 6.791977 6.305749 33 O 6.590424 6.978454 7.517880 6.148249 4.907176 34 H 7.552360 8.247304 8.170442 6.722862 6.793415 35 H 7.698806 8.616114 8.009707 6.946119 7.294580 36 H 6.953641 7.985088 7.097284 6.505542 6.458664 37 H 6.172669 6.999042 6.554032 6.204105 4.727423 16 17 18 19 20 16 H 0.000000 17 H 4.392439 0.000000 18 C 3.846725 3.027057 0.000000 19 H 3.532107 2.891254 1.099001 0.000000 20 H 3.192734 3.562305 1.099309 1.766390 0.000000 21 H 4.762371 3.903124 1.093146 1.793238 1.787538 22 O 7.884236 4.343035 4.692675 5.345606 5.384626 23 H 7.346428 3.713960 5.239097 5.782036 5.677235 24 C 5.788511 2.672029 5.139324 5.337338 5.355561 25 C 6.730313 3.026688 5.848363 5.900400 6.267802 26 C 7.495995 4.158700 7.097015 7.043394 7.471678 27 C 7.446393 4.849449 7.682498 7.636773 7.877280 28 C 6.592412 4.607430 7.137181 7.189768 7.154485 29 C 5.715315 3.648254 5.915003 6.094031 5.899870 30 H 5.286696 4.027003 5.800353 6.075280 5.589961 31 N 6.976276 5.824410 8.130875 8.181910 7.984954 32 O 7.990645 6.790103 9.246942 9.232102 9.141611 33 O 6.547036 6.056447 7.978966 8.110870 7.672402 34 H 8.245110 5.842623 8.708340 8.608322 8.892642 35 H 8.340060 4.798259 7.777236 7.655666 8.255061 36 H 7.088209 2.931081 5.638538 5.688499 6.227716 37 H 5.208856 3.059497 4.123696 4.714800 4.085951 21 22 23 24 25 21 H 0.000000 22 O 4.650168 0.000000 23 H 5.676444 2.434229 0.000000 24 C 5.992521 4.675854 2.659150 0.000000 25 C 6.630336 4.801770 2.894838 1.401977 0.000000 26 C 7.928281 6.110798 4.118022 2.435227 1.395811 27 C 8.604747 7.120094 4.936533 2.821812 2.418787 28 C 8.103940 7.012973 4.775536 2.405981 2.753655 29 C 6.856912 5.928797 3.795085 1.398378 2.412098 30 H 6.751091 6.239645 4.226004 2.172314 3.409050 31 N 9.138337 8.331549 6.064285 3.751740 4.230444 32 O 10.260058 9.298633 6.988370 4.730167 4.933050 33 O 8.987222 8.531013 6.339056 4.124101 4.927922 34 H 9.644303 8.135189 5.943479 3.906224 3.415866 35 H 8.551588 6.502794 4.700517 3.417234 2.155232 36 H 6.291569 4.110736 2.615340 2.152157 1.087651 37 H 4.867644 4.067586 2.589190 2.149002 3.411056 26 27 28 29 30 26 C 0.000000 27 C 1.392081 0.000000 28 C 2.388466 1.393087 0.000000 29 C 2.797898 2.442804 1.392915 0.000000 30 H 3.882662 3.413167 2.145559 1.085245 0.000000 31 N 3.738689 2.470300 1.476794 2.469192 2.658517 32 O 4.120764 2.730669 2.326219 3.571497 3.881251 33 O 4.712578 3.572315 2.325110 2.726576 2.395015 34 H 2.174557 1.084876 2.147392 3.414105 4.288334 35 H 1.088121 2.150835 3.379846 3.885973 4.970774 36 H 2.155019 3.402117 3.841297 3.395030 4.309136 37 H 4.566026 4.816071 3.996888 2.617823 2.411286 31 32 33 34 35 31 N 0.000000 32 O 1.232851 0.000000 33 O 1.232590 2.176337 0.000000 34 H 2.663380 2.404378 3.886893 0.000000 35 H 4.617954 4.788453 5.677669 2.512158 0.000000 36 H 5.318085 5.999013 5.993123 4.316962 2.479615 37 H 4.951849 6.120870 4.790896 5.873031 5.519497 36 37 36 H 0.000000 37 H 3.753763 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.741665 -1.075214 -0.506788 2 7 0 -1.480291 -2.303397 -0.297837 3 6 0 -2.846829 -2.419837 -0.210243 4 7 0 -3.616516 -1.209340 -0.220780 5 6 0 -3.044970 -0.072994 -0.096349 6 6 0 -1.533425 0.093625 0.136808 7 6 0 -1.017755 1.430697 -0.398171 8 8 0 -0.735788 1.631462 -1.562023 9 8 0 -1.086552 2.386651 0.541112 10 6 0 -0.698533 3.732529 0.131016 11 6 0 -0.449191 4.538188 1.390595 12 1 0 -0.185125 5.569606 1.125673 13 1 0 -1.346298 4.563434 2.020718 14 1 0 0.375205 4.110183 1.973840 15 1 0 0.188896 3.658413 -0.506277 16 1 0 -1.517434 4.148637 -0.469784 17 1 0 -1.381290 0.099226 1.226464 18 6 0 -3.906896 1.162036 -0.059937 19 1 0 -3.733264 1.740018 0.858536 20 1 0 -3.658627 1.820565 -0.904438 21 1 0 -4.960114 0.876289 -0.123561 22 8 0 -3.392977 -3.501846 -0.132708 23 1 0 -1.004715 -3.179874 -0.476238 24 6 0 0.662955 -1.185123 0.081365 25 6 0 0.904323 -1.884385 1.272295 26 6 0 2.186935 -1.953065 1.818628 27 6 0 3.255200 -1.321557 1.187836 28 6 0 3.002114 -0.626943 0.007095 29 6 0 1.732145 -0.552095 -0.560170 30 1 0 1.593256 -0.003441 -1.486154 31 7 0 4.124121 0.049907 -0.674003 32 8 0 5.254586 -0.084301 -0.200762 33 8 0 3.882332 0.662469 -1.715917 34 1 0 4.265293 -1.358862 1.581885 35 1 0 2.353761 -2.503705 2.742192 36 1 0 0.076287 -2.385250 1.768758 37 1 0 -0.656283 -0.866080 -1.584777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3424589 0.2050121 0.1460290 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1809.4881527070 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998728 0.011285 0.006149 -0.048751 Ang= 5.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.81847991 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0092 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 0.000173602 0.001615661 -0.002113227 2 7 -0.000995884 -0.003504873 0.002753271 3 6 0.003886656 0.003038197 -0.003397552 4 7 -0.004593148 -0.000133212 0.002807950 5 6 0.003745763 -0.004011504 -0.001196697 6 6 -0.006063282 -0.002523229 -0.002479795 7 6 0.013599668 0.010196857 0.006062171 8 8 -0.005485282 -0.003699698 -0.001411824 9 8 -0.004734120 -0.003619882 -0.004380277 10 6 -0.000702055 0.001144907 0.001579307 11 6 0.000650594 -0.001086706 -0.000108444 12 1 -0.000336853 -0.000141339 0.001280748 13 1 -0.001025147 0.000062536 -0.000856310 14 1 0.001143281 0.001102709 0.000094174 15 1 0.001622652 -0.000507524 0.000492589 16 1 -0.001469280 -0.000910210 -0.000122842 17 1 -0.000550711 0.001184164 0.001859384 18 6 0.000066617 0.002276089 -0.000915967 19 1 -0.001292125 0.001082336 0.001146465 20 1 0.000799882 -0.000780905 0.000564794 21 1 -0.001437634 -0.000365725 -0.000750805 22 8 0.000947430 -0.000053076 0.002608151 23 1 0.000396606 -0.000461137 -0.000164031 24 6 -0.000445124 0.002420742 -0.001462980 25 6 0.001715087 -0.000377388 0.001429299 26 6 -0.000124101 -0.001708937 0.001050927 27 6 -0.001311113 -0.000175116 -0.001782343 28 6 0.000249950 -0.000609323 -0.002472461 29 6 0.000063804 0.000706650 -0.000851993 30 1 0.000285884 -0.000938529 0.000296964 31 7 -0.009375262 0.006209806 0.001256671 32 8 0.005249371 -0.001910534 0.001218759 33 8 0.003716888 -0.003675414 0.001090243 34 1 0.001072004 0.000628423 0.000566237 35 1 0.000149963 0.001482120 -0.000565246 36 1 -0.000618013 0.000127367 -0.000818697 37 1 0.001023437 -0.002084302 -0.002306614 ------------------------------------------------------------------- Cartesian Forces: Max 0.013599668 RMS 0.002819313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906080 RMS 0.001310313 Search for a local minimum. Step number 6 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.51D-05 DEPred=-2.04D-03 R= 4.67D-02 Trust test= 4.67D-02 RLast= 4.76D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00398 0.00456 0.00552 0.00636 Eigenvalues --- 0.00643 0.01121 0.01276 0.01472 0.01639 Eigenvalues --- 0.01882 0.02126 0.02184 0.02398 0.02700 Eigenvalues --- 0.02793 0.02801 0.02818 0.02836 0.02845 Eigenvalues --- 0.02850 0.02857 0.03967 0.04468 0.04857 Eigenvalues --- 0.05266 0.05306 0.05415 0.05493 0.05625 Eigenvalues --- 0.05639 0.06341 0.06724 0.07216 0.07377 Eigenvalues --- 0.11332 0.11905 0.12888 0.13611 0.15281 Eigenvalues --- 0.15720 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16048 Eigenvalues --- 0.16546 0.18995 0.21324 0.21901 0.21996 Eigenvalues --- 0.23308 0.23479 0.24366 0.24670 0.24866 Eigenvalues --- 0.24971 0.24994 0.24998 0.25021 0.25088 Eigenvalues --- 0.25290 0.25485 0.27274 0.28898 0.29687 Eigenvalues --- 0.30242 0.30833 0.31447 0.31766 0.31774 Eigenvalues --- 0.31901 0.31954 0.31980 0.32027 0.32088 Eigenvalues --- 0.32158 0.32206 0.32231 0.33200 0.33279 Eigenvalues --- 0.33305 0.33355 0.34905 0.38709 0.40568 Eigenvalues --- 0.44795 0.48986 0.49999 0.50314 0.50562 Eigenvalues --- 0.53200 0.55863 0.56358 0.56689 0.57537 Eigenvalues --- 0.75440 0.94428 0.94641 1.00023 1.03163 RFO step: Lambda=-1.65650051D-03 EMin= 2.99871628D-03 Quartic linear search produced a step of -0.48459. Iteration 1 RMS(Cart)= 0.09595566 RMS(Int)= 0.00118838 Iteration 2 RMS(Cart)= 0.00279816 RMS(Int)= 0.00019245 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00019245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73695 0.00404 0.00171 0.00559 0.00724 2.74419 R2 2.93199 -0.00301 -0.00007 -0.01000 -0.00995 2.92204 R3 2.88514 -0.00136 0.00056 -0.00368 -0.00311 2.88202 R4 2.08135 -0.00165 -0.00331 0.00043 -0.00288 2.07847 R5 2.59702 0.00207 0.00317 -0.00040 0.00262 2.59964 R6 1.91433 -0.00041 -0.00083 0.00028 -0.00056 1.91378 R7 2.71084 -0.00421 -0.00923 0.00183 -0.00750 2.70334 R8 2.29509 0.00257 0.00342 -0.00192 0.00150 2.29659 R9 2.41518 0.00099 0.00082 0.00022 0.00108 2.41626 R10 2.90729 0.00009 0.00142 -0.00386 -0.00230 2.90499 R11 2.84687 -0.00122 -0.00232 -0.00002 -0.00234 2.84453 R12 2.89065 -0.00143 0.00017 -0.00363 -0.00346 2.88719 R13 2.07915 -0.00132 -0.00238 -0.00016 -0.00254 2.07661 R14 2.29457 -0.00087 -0.00128 0.00071 -0.00058 2.29399 R15 2.53592 0.00072 0.00021 0.00190 0.00211 2.53803 R16 2.75804 -0.00234 -0.00347 -0.00155 -0.00502 2.75303 R17 2.86454 -0.00001 -0.00013 0.00071 0.00058 2.86512 R18 2.06937 -0.00176 -0.00298 0.00014 -0.00285 2.06653 R19 2.07415 -0.00166 -0.00237 -0.00042 -0.00279 2.07136 R20 2.07331 -0.00131 -0.00239 0.00032 -0.00206 2.07125 R21 2.07224 -0.00123 -0.00251 0.00084 -0.00166 2.07058 R22 2.07267 -0.00159 -0.00288 0.00044 -0.00245 2.07022 R23 2.07681 -0.00188 -0.00226 -0.00100 -0.00325 2.07356 R24 2.07739 -0.00103 -0.00304 0.00268 -0.00036 2.07704 R25 2.06575 -0.00157 -0.00271 0.00021 -0.00251 2.06324 R26 2.64935 0.00025 0.00320 -0.00508 -0.00187 2.64748 R27 2.64255 -0.00019 0.00275 -0.00506 -0.00231 2.64024 R28 2.63770 0.00031 0.00361 -0.00536 -0.00175 2.63595 R29 2.05536 -0.00102 -0.00229 0.00111 -0.00118 2.05419 R30 2.63065 0.00082 0.00392 -0.00526 -0.00135 2.62930 R31 2.05625 -0.00159 -0.00260 0.00009 -0.00251 2.05374 R32 2.63255 -0.00041 0.00270 -0.00567 -0.00297 2.62958 R33 2.05012 -0.00135 -0.00279 0.00128 -0.00152 2.04860 R34 2.63223 -0.00035 0.00249 -0.00516 -0.00267 2.62956 R35 2.79074 -0.00241 0.00076 -0.00957 -0.00881 2.78193 R36 2.05082 -0.00093 -0.00203 0.00106 -0.00098 2.04984 R37 2.32975 -0.00303 -0.00048 -0.00294 -0.00342 2.32633 R38 2.32926 -0.00307 -0.00018 -0.00330 -0.00349 2.32577 A1 1.89520 -0.00071 0.00287 -0.00844 -0.00526 1.88994 A2 1.93111 0.00086 0.00552 0.00167 0.00704 1.93815 A3 1.91958 0.00135 0.00610 0.00824 0.01426 1.93384 A4 1.94327 0.00003 -0.00292 0.00133 -0.00166 1.94161 A5 1.87812 -0.00052 -0.00462 -0.00145 -0.00609 1.87203 A6 1.89588 -0.00102 -0.00722 -0.00122 -0.00838 1.88750 A7 2.19957 -0.00104 0.00761 -0.01747 -0.00963 2.18995 A8 2.05881 0.00057 -0.00236 0.00596 0.00364 2.06245 A9 1.98748 0.00033 0.00065 -0.00135 -0.00065 1.98683 A10 2.05055 0.00008 0.00123 -0.00188 -0.00071 2.04984 A11 2.12552 0.00115 -0.00229 0.00587 0.00342 2.12893 A12 2.10711 -0.00123 0.00084 -0.00374 -0.00306 2.10405 A13 2.10553 0.00105 0.00277 -0.00230 0.00083 2.10636 A14 2.15366 -0.00061 0.00001 0.00050 0.00013 2.15379 A15 2.06621 -0.00006 0.00078 0.00307 0.00277 2.06898 A16 2.05972 0.00075 -0.00125 0.00292 0.00060 2.06032 A17 1.93577 0.00093 0.00943 -0.01215 -0.00231 1.93345 A18 1.91919 -0.00125 -0.00193 -0.00221 -0.00432 1.91487 A19 1.92207 -0.00034 0.00020 -0.00351 -0.00334 1.91873 A20 1.95290 -0.00010 0.00057 0.00183 0.00225 1.95515 A21 1.86137 -0.00031 -0.00570 0.00406 -0.00174 1.85962 A22 1.87057 0.00112 -0.00320 0.01296 0.00985 1.88042 A23 2.16281 0.00029 0.00392 -0.00261 0.00240 2.16521 A24 1.93970 0.00033 -0.00160 0.00345 0.00294 1.94264 A25 2.17125 0.00026 0.00067 0.00229 0.00405 2.17530 A26 2.03376 -0.00045 0.00302 -0.00396 -0.00094 2.03283 A27 1.87587 -0.00008 0.00073 -0.00059 0.00014 1.87601 A28 1.89290 0.00005 0.00030 0.00004 0.00034 1.89324 A29 1.88079 0.00005 0.00093 0.00099 0.00192 1.88270 A30 1.96736 0.00015 0.00148 -0.00239 -0.00091 1.96645 A31 1.95635 0.00009 -0.00095 0.00033 -0.00062 1.95573 A32 1.88780 -0.00026 -0.00242 0.00173 -0.00069 1.88711 A33 1.91622 -0.00047 -0.00213 -0.00008 -0.00221 1.91401 A34 1.93387 0.00082 0.00114 0.00348 0.00462 1.93849 A35 1.93703 -0.00003 0.00012 -0.00038 -0.00026 1.93677 A36 1.89021 -0.00014 0.00055 -0.00124 -0.00069 1.88952 A37 1.89056 0.00014 0.00104 -0.00193 -0.00089 1.88967 A38 1.89476 -0.00034 -0.00070 0.00002 -0.00069 1.89407 A39 1.94009 -0.00125 -0.00118 -0.00778 -0.00896 1.93113 A40 1.92124 0.00143 0.00323 0.00659 0.00983 1.93107 A41 1.91297 -0.00077 -0.00404 0.00227 -0.00179 1.91118 A42 1.86638 0.00006 -0.00175 0.00324 0.00151 1.86789 A43 1.91594 0.00070 0.00159 -0.00086 0.00071 1.91665 A44 1.90654 -0.00013 0.00233 -0.00344 -0.00113 1.90541 A45 2.11945 -0.00053 0.00182 -0.00510 -0.00328 2.11617 A46 2.08761 0.00003 -0.00318 0.00580 0.00261 2.09022 A47 2.07586 0.00049 0.00135 -0.00070 0.00065 2.07651 A48 2.11207 -0.00055 -0.00156 0.00101 -0.00055 2.11152 A49 2.07871 0.00048 -0.00001 0.00198 0.00198 2.08069 A50 2.09237 0.00008 0.00156 -0.00299 -0.00143 2.09094 A51 2.10073 -0.00001 0.00074 -0.00082 -0.00008 2.10065 A52 2.09208 0.00002 0.00017 -0.00013 0.00004 2.09212 A53 2.09038 -0.00001 -0.00091 0.00095 0.00004 2.09042 A54 2.06104 -0.00004 -0.00059 0.00032 -0.00027 2.06077 A55 2.13448 -0.00012 0.00089 -0.00246 -0.00157 2.13291 A56 2.08765 0.00016 -0.00031 0.00214 0.00184 2.08949 A57 2.13839 0.00022 0.00062 0.00027 0.00089 2.13928 A58 2.07305 -0.00021 0.00015 -0.00120 -0.00105 2.07200 A59 2.07173 -0.00000 -0.00077 0.00094 0.00017 2.07190 A60 2.07824 -0.00011 -0.00056 -0.00005 -0.00061 2.07763 A61 2.12052 -0.00017 0.00147 -0.00330 -0.00182 2.11870 A62 2.08442 0.00027 -0.00091 0.00334 0.00243 2.08685 A63 2.05979 -0.00279 0.00108 -0.01461 -0.01347 2.04632 A64 2.05849 -0.00176 0.00147 -0.01180 -0.01027 2.04822 A65 2.16331 0.00491 -0.00180 0.02697 0.02523 2.18854 D1 0.53996 0.00064 -0.04410 0.09079 0.04672 0.58668 D2 -2.91065 0.00015 -0.01779 0.03894 0.02117 -2.88948 D3 2.67761 0.00075 -0.04226 0.08794 0.04566 2.72327 D4 -0.77300 0.00026 -0.01594 0.03609 0.02011 -0.75289 D5 -1.51096 0.00090 -0.04371 0.09280 0.04909 -1.46187 D6 1.32161 0.00042 -0.01740 0.04095 0.02354 1.34515 D7 -0.68657 -0.00042 0.03791 -0.06064 -0.02284 -0.70942 D8 -2.85593 -0.00005 0.03187 -0.05290 -0.02106 -2.87699 D9 1.36975 -0.00045 0.03682 -0.06531 -0.02848 1.34127 D10 -2.81684 -0.00104 0.03096 -0.05793 -0.02706 -2.84390 D11 1.29699 -0.00067 0.02492 -0.05018 -0.02528 1.27171 D12 -0.76052 -0.00107 0.02987 -0.06259 -0.03270 -0.79321 D13 1.39060 0.00051 0.04414 -0.05630 -0.01219 1.37841 D14 -0.77876 0.00088 0.03810 -0.04856 -0.01041 -0.78917 D15 -2.83626 0.00048 0.04305 -0.06097 -0.01783 -2.85409 D16 -0.63757 0.00047 0.01807 -0.02854 -0.01059 -0.64815 D17 2.52934 0.00052 0.01863 -0.02813 -0.00962 2.51972 D18 1.47178 0.00018 0.02350 -0.03720 -0.01358 1.45820 D19 -1.64451 0.00023 0.02406 -0.03679 -0.01261 -1.65712 D20 -2.74631 -0.00108 0.01180 -0.03895 -0.02716 -2.77347 D21 0.42059 -0.00103 0.01236 -0.03854 -0.02619 0.39440 D22 -0.09115 -0.00055 0.02066 -0.05710 -0.03653 -0.12769 D23 3.04459 -0.00017 0.00782 -0.00970 -0.00191 3.04267 D24 -2.93459 -0.00012 -0.00430 -0.00835 -0.01269 -2.94728 D25 0.20115 0.00026 -0.01714 0.03905 0.02193 0.22308 D26 -0.19353 0.00010 0.00921 -0.00984 -0.00067 -0.19420 D27 2.95385 -0.00029 0.02197 -0.05675 -0.03479 2.91906 D28 -0.05160 0.00070 -0.00976 0.03272 0.02307 -0.02854 D29 -3.10028 -0.00032 -0.00399 -0.05115 -0.05503 3.12787 D30 0.51577 0.00022 -0.01380 0.00469 -0.00887 0.50690 D31 2.66583 -0.00081 -0.00889 -0.00573 -0.01453 2.65130 D32 -1.57716 0.00030 -0.01582 0.01332 -0.00247 -1.57963 D33 -2.71841 0.00119 -0.01943 0.08827 0.06898 -2.64944 D34 -0.56836 0.00017 -0.01451 0.07785 0.06332 -0.50504 D35 1.47184 0.00128 -0.02145 0.09689 0.07537 1.54721 D36 2.14846 0.00021 -0.01304 0.04837 0.03537 2.18383 D37 -2.07005 0.00042 -0.01390 0.05174 0.03786 -2.03220 D38 0.02732 0.00067 -0.01157 0.05303 0.04149 0.06880 D39 -0.90528 -0.00069 -0.00766 -0.03079 -0.03847 -0.94375 D40 1.15939 -0.00048 -0.00852 -0.02742 -0.03598 1.12341 D41 -3.02642 -0.00023 -0.00619 -0.02613 -0.03235 -3.05878 D42 0.72839 -0.00287 -0.05611 0.01000 -0.04589 0.68250 D43 -2.55483 0.00371 0.05279 0.03365 0.08649 -2.46834 D44 -1.43101 -0.00308 -0.06729 0.02596 -0.04137 -1.47238 D45 1.56895 0.00350 0.04160 0.04962 0.09101 1.65996 D46 2.81753 -0.00332 -0.05882 0.01223 -0.04651 2.77102 D47 -0.46570 0.00325 0.05008 0.03588 0.08587 -0.37983 D48 -3.07896 -0.00314 -0.05367 -0.00607 -0.05998 -3.13894 D49 -0.07982 0.00348 0.05567 0.01724 0.07315 -0.00667 D50 -2.85102 -0.00049 0.01974 -0.04314 -0.02340 -2.87443 D51 -0.71927 -0.00033 0.02213 -0.04635 -0.02422 -0.74349 D52 1.32050 -0.00058 0.01994 -0.04376 -0.02382 1.29668 D53 -3.11011 -0.00008 0.01054 -0.01970 -0.00916 -3.11926 D54 -1.02297 -0.00004 0.01058 -0.01910 -0.00852 -1.03149 D55 1.08350 0.00007 0.01054 -0.01699 -0.00645 1.07705 D56 1.08827 -0.00017 0.00880 -0.01793 -0.00913 1.07914 D57 -3.10778 -0.00013 0.00884 -0.01733 -0.00849 -3.11627 D58 -1.00131 -0.00003 0.00880 -0.01522 -0.00643 -1.00774 D59 -1.04666 -0.00001 0.01159 -0.01867 -0.00708 -1.05374 D60 1.04048 0.00003 0.01163 -0.01808 -0.00645 1.03403 D61 -3.13624 0.00013 0.01159 -0.01597 -0.00438 -3.14062 D62 -3.11534 -0.00003 0.00031 -0.00137 -0.00106 -3.11640 D63 0.03465 0.00000 0.00080 -0.00101 -0.00022 0.03443 D64 0.00111 -0.00008 -0.00031 -0.00168 -0.00200 -0.00088 D65 -3.13209 -0.00005 0.00017 -0.00132 -0.00115 -3.13324 D66 3.10917 0.00014 0.00053 0.00223 0.00276 3.11193 D67 -0.02960 0.00010 -0.00177 0.00611 0.00434 -0.02526 D68 -0.00775 0.00020 0.00107 0.00270 0.00377 -0.00398 D69 3.13667 0.00016 -0.00123 0.00657 0.00534 -3.14117 D70 0.00265 0.00000 -0.00063 0.00104 0.00040 0.00305 D71 -3.13808 0.00004 0.00117 -0.00025 0.00092 -3.13716 D72 3.13578 -0.00002 -0.00113 0.00070 -0.00043 3.13535 D73 -0.00494 0.00002 0.00067 -0.00059 0.00008 -0.00486 D74 0.00036 -0.00006 0.00079 -0.00140 -0.00061 -0.00025 D75 -3.13599 -0.00001 0.00147 -0.00249 -0.00102 -3.13702 D76 3.14108 -0.00010 -0.00101 -0.00011 -0.00112 3.13996 D77 0.00473 -0.00005 -0.00033 -0.00121 -0.00154 0.00319 D78 -0.00733 0.00019 -0.00002 0.00253 0.00251 -0.00482 D79 3.14045 0.00012 -0.00059 0.00126 0.00067 3.14112 D80 3.12916 0.00014 -0.00067 0.00358 0.00291 3.13207 D81 -0.00624 0.00006 -0.00124 0.00231 0.00107 -0.00517 D82 0.01112 -0.00027 -0.00092 -0.00321 -0.00413 0.00698 D83 -3.13324 -0.00023 0.00133 -0.00701 -0.00569 -3.13893 D84 -3.13666 -0.00019 -0.00035 -0.00195 -0.00230 -3.13896 D85 0.00217 -0.00015 0.00190 -0.00575 -0.00385 -0.00168 D86 0.06101 -0.00348 0.00030 -0.03619 -0.03589 0.02512 D87 -3.13882 0.00331 0.03276 -0.02488 0.00787 -3.13095 D88 -3.07463 -0.00355 -0.00025 -0.03741 -0.03766 -3.11229 D89 0.00872 0.00323 0.03220 -0.02610 0.00610 0.01482 Item Value Threshold Converged? Maximum Force 0.004906 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.412684 0.001800 NO RMS Displacement 0.096162 0.001200 NO Predicted change in Energy=-1.698677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086576 -0.139375 0.115631 2 7 0 0.145526 -0.312186 1.556267 3 6 0 1.234780 -0.035484 2.349633 4 7 0 2.457850 0.310351 1.693155 5 6 0 2.587605 0.154244 0.430744 6 6 0 1.487961 -0.436589 -0.466392 7 6 0 1.573242 0.088741 -1.898537 8 8 0 1.084074 1.136282 -2.268662 9 8 0 2.266111 -0.750410 -2.685674 10 6 0 2.419818 -0.355449 -4.079504 11 6 0 2.875731 -1.577906 -4.851821 12 1 0 3.025004 -1.314215 -5.905162 13 1 0 3.822447 -1.962905 -4.456768 14 1 0 2.126943 -2.375914 -4.800337 15 1 0 1.463048 0.035888 -4.436320 16 1 0 3.156310 0.455354 -4.120108 17 1 0 1.658482 -1.521738 -0.497076 18 6 0 3.889220 0.550728 -0.212997 19 1 0 4.312679 -0.288843 -0.778531 20 1 0 3.734390 1.373133 -0.925557 21 1 0 4.593886 0.871274 0.556917 22 8 0 1.183185 -0.107696 3.561690 23 1 0 -0.727103 -0.374533 2.066411 24 6 0 -0.972197 -1.046816 -0.502012 25 6 0 -1.195594 -2.340493 -0.012873 26 6 0 -2.144706 -3.176553 -0.600999 27 6 0 -2.887813 -2.738294 -1.692614 28 6 0 -2.653679 -1.452546 -2.170469 29 6 0 -1.716556 -0.599067 -1.596315 30 1 0 -1.575372 0.394911 -2.007056 31 7 0 -3.431588 -0.974565 -3.325273 32 8 0 -4.275278 -1.739865 -3.792137 33 8 0 -3.196131 0.162077 -3.734344 34 1 0 -3.635696 -3.361168 -2.170018 35 1 0 -2.306177 -4.175373 -0.204251 36 1 0 -0.624198 -2.690029 0.843259 37 1 0 -0.160416 0.900685 -0.143213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452161 0.000000 3 C 2.513947 1.375669 0.000000 4 N 2.883362 2.398569 1.430548 0.000000 5 C 2.537844 2.729122 2.355477 1.278627 0.000000 6 C 1.546275 2.430794 2.855694 2.482388 1.537255 7 C 2.513779 3.759626 4.263443 3.705658 2.541412 8 O 2.882214 4.196310 4.767012 4.273806 3.242190 9 O 3.601534 4.762666 5.189324 4.509559 3.260954 10 C 4.805191 6.077515 6.545265 5.811052 4.542056 11 C 5.875741 7.079524 7.545378 6.824723 5.566763 12 H 6.801805 8.060296 8.542933 7.790719 6.518542 13 H 6.179711 7.238868 7.532468 6.697117 5.467626 14 H 5.773382 6.970753 7.575991 7.034981 5.829075 15 H 4.758745 6.145578 6.790167 6.215741 4.996694 16 H 5.264831 6.471103 6.766886 5.856868 4.596123 17 H 2.181107 2.822813 3.239171 2.965241 2.129093 18 C 3.878703 4.229676 3.735877 2.395834 1.505259 19 H 4.322245 4.776713 4.395801 3.147801 2.152801 20 H 4.083907 4.677574 4.354208 3.101083 2.154149 21 H 4.640257 4.710327 3.914031 2.483611 2.134295 22 O 3.616472 2.267216 1.215301 2.300208 3.441486 23 H 2.126715 1.012727 2.011008 3.279072 3.733939 24 C 1.525100 2.454689 3.745052 4.292538 3.871016 25 C 2.550568 2.893931 4.098929 4.825470 4.553362 26 C 3.836226 4.254828 5.476629 6.213306 5.878220 27 C 4.344091 5.063831 6.375007 7.023801 6.546421 28 C 3.802588 4.798389 6.128581 6.645535 6.067878 29 C 2.528510 3.672659 4.959689 5.391968 4.816871 30 H 2.748333 4.019795 5.202205 5.474084 4.830234 31 N 4.991477 6.088015 7.406850 7.843539 7.184188 32 O 6.071079 7.084293 8.425378 8.923387 8.277653 33 O 5.068466 6.275521 7.529062 7.838828 7.127385 34 H 5.427656 6.122021 7.430273 8.095397 7.606021 35 H 4.702858 4.902498 6.016592 6.813062 6.564899 36 H 2.745993 2.599037 3.573733 4.384475 4.309958 37 H 1.099877 2.110187 3.006205 3.252086 2.904862 6 7 8 9 10 6 C 0.000000 7 C 1.527836 0.000000 8 O 2.425948 1.213927 0.000000 9 O 2.372597 1.343067 2.265109 0.000000 10 C 3.732227 2.381304 2.699744 1.456839 0.000000 11 C 4.739250 3.632640 4.153259 2.397619 1.516157 12 H 5.719523 4.486529 4.795443 3.355427 2.149072 13 H 4.868528 3.976521 4.678831 2.651245 2.166475 14 H 4.790862 3.847278 4.453366 2.670848 2.165099 15 H 3.998023 2.540724 2.460331 2.080369 1.093558 16 H 4.114436 2.752432 2.861062 2.074589 1.096116 17 H 1.098895 2.136587 3.245541 2.398775 3.843651 18 C 2.608649 2.901419 3.526681 3.231342 4.234403 19 H 2.845749 2.983538 3.830844 2.835256 3.805757 20 H 2.921022 2.695722 2.980639 3.124626 3.829291 21 H 3.521993 3.970630 4.513635 4.308455 5.265721 22 O 4.052962 5.477665 5.962408 6.373019 7.744577 23 H 3.365331 4.607280 4.935158 5.628760 6.904763 24 C 2.534960 3.117536 3.480692 3.916998 4.978172 25 C 3.321445 4.138038 4.730057 4.653562 5.792158 26 C 4.552120 5.115554 5.639741 5.448611 6.394803 27 C 5.094003 5.285408 5.578535 5.612556 6.288572 28 C 4.592302 4.507369 4.547799 4.996276 5.530679 29 C 3.401772 3.374491 3.362591 4.131737 4.830649 30 H 3.528320 3.165325 2.773215 4.065621 4.562852 31 N 5.715294 5.311734 5.095420 5.737866 5.932210 32 O 6.780416 6.413634 6.270236 6.707687 6.842770 33 O 5.742702 5.111015 4.627899 5.636349 5.650296 34 H 6.140632 6.253687 6.520201 6.474047 7.024936 35 H 5.333171 6.008591 6.630933 6.228455 7.207249 36 H 3.354757 4.479704 5.219473 4.956751 6.240984 37 H 2.147066 2.597304 2.474227 3.883073 4.871331 11 12 13 14 15 11 C 0.000000 12 H 1.096058 0.000000 13 H 1.095701 1.776107 0.000000 14 H 1.095514 1.776051 1.778581 0.000000 15 H 2.184638 2.533768 3.092305 2.527855 0.000000 16 H 2.179053 2.516949 2.530821 3.088427 1.772872 17 H 4.522018 5.581921 4.533931 4.412156 4.240523 18 C 5.203549 6.051910 4.932788 5.719662 4.897737 19 H 4.507571 5.384407 4.070902 5.030729 4.648147 20 H 4.986128 5.702765 4.858637 5.626113 4.390066 21 H 6.181017 6.999729 5.810742 6.732771 5.952515 22 O 8.707088 9.719530 8.643100 8.715445 8.004193 23 H 7.892430 8.860434 8.110068 7.700865 6.873916 24 C 5.831761 6.726302 6.282350 5.463219 4.751994 25 C 6.369665 7.320229 6.713532 5.827548 5.681765 26 C 6.769782 7.637300 7.207414 6.043381 6.168092 27 C 6.674243 7.398308 7.298586 5.910756 5.844142 28 C 6.146522 6.798125 6.886787 5.533819 4.929195 29 C 5.713628 6.446704 6.381442 5.309936 4.310300 30 H 5.638883 6.267359 6.379407 5.402501 3.906689 31 N 6.517410 6.961233 7.407976 5.919193 5.119854 32 O 7.230912 7.611844 8.128015 6.512254 6.041247 33 O 6.414343 6.752363 7.368710 5.992733 4.713454 34 H 7.264349 7.906089 7.925166 6.410718 6.532481 35 H 7.429596 8.313128 7.780678 6.634350 7.060608 36 H 6.776448 7.794275 6.956411 6.286304 6.297712 37 H 6.126384 6.946419 6.532236 6.136523 4.670576 16 17 18 19 20 16 H 0.000000 17 H 4.390756 0.000000 18 C 3.976401 3.058105 0.000000 19 H 3.613469 2.940069 1.097280 0.000000 20 H 3.373670 3.587934 1.099120 1.765842 0.000000 21 H 4.910618 3.931158 1.091820 1.791192 1.785588 22 O 7.951117 4.324234 4.690886 5.353882 5.369999 23 H 7.351369 3.684911 5.230894 5.787956 5.648994 24 C 5.691370 2.673209 5.125334 5.346110 5.309190 25 C 6.604938 3.008415 5.852738 5.927611 6.239291 26 C 7.326367 4.148910 7.102918 7.075889 7.441019 27 C 7.254208 4.855731 7.676921 7.660447 7.832355 28 C 6.418500 4.625989 7.117186 7.198739 7.095189 29 C 5.588037 3.667497 5.887302 6.092346 5.835435 30 H 5.182417 4.051098 5.753668 6.053588 5.506372 31 N 6.787991 5.848667 8.099815 8.181062 7.913379 32 O 7.755969 6.790767 9.204134 9.216306 9.058853 33 O 6.370897 6.073089 7.921687 8.082226 7.575491 34 H 8.031191 5.848979 8.703862 8.634354 8.847624 35 H 8.161882 4.779754 7.792243 7.697023 8.233751 36 H 6.987179 2.893446 5.655893 5.724390 6.215729 37 H 5.197565 3.049876 4.065329 4.671957 4.000599 21 22 23 24 25 21 H 0.000000 22 O 4.649723 0.000000 23 H 5.669527 2.440545 0.000000 24 C 5.981778 4.694815 2.666239 0.000000 25 C 6.645162 4.839573 2.899639 1.400987 0.000000 26 C 7.945709 6.149855 4.120193 2.433179 1.394884 27 C 8.606113 7.148481 4.938249 2.819259 2.417309 28 C 8.084923 7.027645 4.777548 2.403280 2.751306 29 C 6.827883 5.937588 3.800657 1.397157 2.410654 30 H 6.697807 6.234836 4.231399 2.169690 3.406382 31 N 9.104216 8.335337 6.061727 3.744947 4.223437 32 O 10.217357 9.302557 6.984001 4.713342 4.912031 33 O 8.922009 8.513712 6.327148 4.105518 4.910636 34 H 9.647577 8.164506 5.943672 3.902909 3.413085 35 H 8.582475 6.550111 4.700613 3.414094 2.153324 36 H 6.324023 4.162324 2.620727 2.151977 1.087028 37 H 4.805667 4.067972 2.613380 2.140206 3.404969 26 27 28 29 30 26 C 0.000000 27 C 1.391368 0.000000 28 C 2.386313 1.391514 0.000000 29 C 2.795962 2.440780 1.391503 0.000000 30 H 3.880270 3.411503 2.145356 1.084728 0.000000 31 N 3.731821 2.464144 1.472134 2.464068 2.656821 32 O 4.097166 2.707381 2.311264 3.559511 3.877277 33 O 4.697850 3.560318 2.312350 2.709179 2.380041 34 H 2.172315 1.084073 2.146437 3.411955 4.287146 35 H 1.086795 2.149122 3.376471 3.882713 4.967060 36 H 2.152796 3.399549 3.838322 3.393654 4.306493 37 H 4.557504 4.804321 3.982942 2.604291 2.394121 31 32 33 34 35 31 N 0.000000 32 O 1.231040 0.000000 33 O 1.230745 2.187528 0.000000 34 H 2.659351 2.380958 3.879895 0.000000 35 H 4.610044 4.762561 5.662777 2.508942 0.000000 36 H 5.310453 5.976629 5.975265 4.312700 2.476404 37 H 4.933825 6.100757 4.759971 5.860793 5.511295 36 37 36 H 0.000000 37 H 3.752525 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.832622 -1.036668 -0.479809 2 7 0 -1.631585 -2.225056 -0.238637 3 6 0 -3.005725 -2.266675 -0.188885 4 7 0 -3.705125 -1.019445 -0.230410 5 6 0 -3.076365 0.085980 -0.097806 6 6 0 -1.561501 0.173695 0.148459 7 6 0 -0.967020 1.472074 -0.394760 8 8 0 -0.623108 1.632123 -1.547899 9 8 0 -0.886548 2.410164 0.563019 10 6 0 -0.336637 3.699166 0.164960 11 6 0 0.017007 4.454260 1.431255 12 1 0 0.414441 5.442440 1.172625 13 1 0 -0.865268 4.594325 2.065711 14 1 0 0.778640 3.917895 2.007776 15 1 0 0.531105 3.522487 -0.476662 16 1 0 -1.097495 4.221227 -0.426662 17 1 0 -1.420912 0.171292 1.238321 18 6 0 -3.857723 1.370687 -0.167174 19 1 0 -3.683741 1.978240 0.729840 20 1 0 -3.538652 1.972147 -1.030021 21 1 0 -4.921931 1.145450 -0.260975 22 8 0 -3.614542 -3.313134 -0.082954 23 1 0 -1.199766 -3.129313 -0.385152 24 6 0 0.571540 -1.194950 0.093959 25 6 0 0.790863 -1.866932 1.303546 26 6 0 2.073979 -1.982599 1.838277 27 6 0 3.164219 -1.425868 1.176967 28 6 0 2.931999 -0.758365 -0.021708 29 6 0 1.661988 -0.635605 -0.576941 30 1 0 1.537057 -0.106660 -1.515686 31 7 0 4.075341 -0.163376 -0.732999 32 8 0 5.190434 -0.315280 -0.234047 33 8 0 3.839921 0.430975 -1.784692 34 1 0 4.174374 -1.501382 1.563102 35 1 0 2.223995 -2.511386 2.775828 36 1 0 -0.053675 -2.310379 1.824833 37 1 0 -0.741838 -0.839232 -1.558006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3496195 0.2055613 0.1483133 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.9581902079 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.20D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999534 0.002289 -0.003572 0.030224 Ang= 3.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82001112 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0091 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 -0.000926407 0.002013941 -0.001116994 2 7 -0.001566775 -0.001672913 0.000660840 3 6 0.005012334 -0.003184092 -0.001795095 4 7 -0.002440992 0.000726657 0.001080737 5 6 -0.000169420 0.004362018 -0.000834083 6 6 0.000795473 -0.001762343 -0.000799065 7 6 0.000250801 0.000260294 0.000543065 8 8 0.000634669 -0.000792245 0.000044978 9 8 -0.001038584 0.000082985 -0.000835304 10 6 0.000177262 0.000349339 0.000930964 11 6 0.000443042 -0.000502777 -0.000146044 12 1 -0.000131507 -0.000003338 0.000555995 13 1 -0.000634910 0.000147663 -0.000289115 14 1 0.000508032 0.000496098 0.000062690 15 1 0.000613531 -0.000257019 0.000069879 16 1 -0.000773621 -0.000223745 -0.000182254 17 1 -0.000481166 0.000471356 0.000269782 18 6 0.000828339 -0.001178795 0.000080644 19 1 0.000173076 0.000364152 -0.000056667 20 1 -0.000448996 -0.000838226 0.000863667 21 1 -0.000452499 -0.000286167 -0.000327298 22 8 -0.000711383 0.001634685 0.001576782 23 1 -0.000079834 -0.000232034 -0.000362916 24 6 0.000121463 0.001607030 0.000400480 25 6 0.001372065 -0.000849861 0.001707751 26 6 -0.000101256 -0.001810364 0.000920069 27 6 -0.001173752 -0.001121129 -0.000722730 28 6 0.000260848 -0.000284676 -0.000533450 29 6 0.000497406 0.001549538 0.000058279 30 1 0.000030983 -0.000799580 0.000247187 31 7 -0.000865176 0.000802498 0.002971228 32 8 0.000738947 0.002348369 -0.002220155 33 8 -0.001691490 -0.001948864 -0.002161219 34 1 0.000733820 0.000477711 0.000421984 35 1 0.000044694 0.000614106 -0.000210244 36 1 -0.000275997 0.000158368 -0.000426559 37 1 0.000726978 -0.000718641 -0.000447807 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012334 RMS 0.001180903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554972 RMS 0.000731697 Search for a local minimum. Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.53D-03 DEPred=-1.70D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 6.0000D-01 9.0090D-01 Trust test= 9.01D-01 RLast= 3.00D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00325 0.00420 0.00550 0.00637 Eigenvalues --- 0.00643 0.01220 0.01309 0.01494 0.01661 Eigenvalues --- 0.01882 0.02124 0.02184 0.02666 0.02789 Eigenvalues --- 0.02800 0.02818 0.02836 0.02845 0.02850 Eigenvalues --- 0.02857 0.03100 0.04002 0.04508 0.04834 Eigenvalues --- 0.05269 0.05348 0.05425 0.05474 0.05535 Eigenvalues --- 0.05642 0.06266 0.06690 0.07286 0.07340 Eigenvalues --- 0.11035 0.11364 0.13062 0.13612 0.15218 Eigenvalues --- 0.15697 0.15970 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16198 Eigenvalues --- 0.16470 0.19026 0.21181 0.21891 0.21999 Eigenvalues --- 0.23301 0.23485 0.24647 0.24754 0.24977 Eigenvalues --- 0.24988 0.24999 0.25000 0.25040 0.25099 Eigenvalues --- 0.25333 0.27105 0.28882 0.29382 0.29959 Eigenvalues --- 0.30424 0.30787 0.31430 0.31679 0.31773 Eigenvalues --- 0.31878 0.31934 0.31981 0.32025 0.32082 Eigenvalues --- 0.32165 0.32196 0.32341 0.33220 0.33282 Eigenvalues --- 0.33311 0.33359 0.37399 0.37896 0.40556 Eigenvalues --- 0.44794 0.48838 0.50167 0.50325 0.50608 Eigenvalues --- 0.53129 0.55866 0.56356 0.56709 0.59956 Eigenvalues --- 0.75426 0.93916 0.94483 1.00089 1.03399 RFO step: Lambda=-8.84006571D-04 EMin= 2.86034438D-03 Quartic linear search produced a step of -0.05449. Iteration 1 RMS(Cart)= 0.09563927 RMS(Int)= 0.00157246 Iteration 2 RMS(Cart)= 0.00345626 RMS(Int)= 0.00018402 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00018401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74419 0.00113 -0.00039 0.00528 0.00477 2.74896 R2 2.92204 0.00033 0.00054 -0.00572 -0.00553 2.91650 R3 2.88202 -0.00041 0.00017 -0.00370 -0.00353 2.87849 R4 2.07847 -0.00074 0.00016 -0.00252 -0.00237 2.07610 R5 2.59964 0.00170 -0.00014 0.00279 0.00283 2.60247 R6 1.91378 -0.00010 0.00003 -0.00005 -0.00002 1.91376 R7 2.70334 -0.00221 0.00041 0.00431 0.00506 2.70840 R8 2.29659 0.00151 -0.00008 -0.00026 -0.00034 2.29625 R9 2.41626 0.00015 -0.00006 0.00051 0.00061 2.41687 R10 2.90499 0.00067 0.00013 0.00041 0.00039 2.90538 R11 2.84453 -0.00066 0.00013 -0.00226 -0.00213 2.84240 R12 2.88719 -0.00086 0.00019 -0.00428 -0.00409 2.88310 R13 2.07661 -0.00055 0.00014 -0.00237 -0.00223 2.07437 R14 2.29399 -0.00095 0.00003 -0.00020 -0.00017 2.29382 R15 2.53803 -0.00058 -0.00011 -0.00106 -0.00117 2.53686 R16 2.75303 -0.00094 0.00027 -0.00082 -0.00054 2.75248 R17 2.86512 -0.00015 -0.00003 -0.00084 -0.00087 2.86425 R18 2.06653 -0.00065 0.00016 -0.00261 -0.00245 2.06407 R19 2.07136 -0.00068 0.00015 -0.00297 -0.00282 2.06854 R20 2.07125 -0.00055 0.00011 -0.00204 -0.00193 2.06932 R21 2.07058 -0.00070 0.00009 -0.00218 -0.00209 2.06848 R22 2.07022 -0.00071 0.00013 -0.00251 -0.00238 2.06784 R23 2.07356 -0.00018 0.00018 -0.00173 -0.00155 2.07201 R24 2.07704 -0.00112 0.00002 -0.00225 -0.00223 2.07481 R25 2.06324 -0.00061 0.00014 -0.00236 -0.00222 2.06102 R26 2.64748 0.00127 0.00010 0.00080 0.00090 2.64838 R27 2.64024 0.00097 0.00013 0.00012 0.00024 2.64049 R28 2.63595 0.00110 0.00010 0.00031 0.00040 2.63635 R29 2.05419 -0.00053 0.00006 -0.00149 -0.00143 2.05276 R30 2.62930 0.00166 0.00007 0.00108 0.00115 2.63046 R31 2.05374 -0.00065 0.00014 -0.00238 -0.00225 2.05150 R32 2.62958 0.00155 0.00016 0.00081 0.00097 2.63055 R33 2.04860 -0.00097 0.00008 -0.00267 -0.00259 2.04602 R34 2.62956 0.00149 0.00015 0.00078 0.00093 2.63049 R35 2.78193 0.00246 0.00048 -0.00041 0.00007 2.78200 R36 2.04984 -0.00082 0.00005 -0.00234 -0.00228 2.04756 R37 2.32633 -0.00112 0.00019 -0.00252 -0.00234 2.32399 R38 2.32577 -0.00140 0.00019 -0.00295 -0.00276 2.32301 A1 1.88994 -0.00046 0.00029 -0.01561 -0.01630 1.87364 A2 1.93815 -0.00071 -0.00038 -0.00126 -0.00126 1.93688 A3 1.93384 0.00077 -0.00078 0.01496 0.01438 1.94822 A4 1.94161 0.00104 0.00009 0.00771 0.00824 1.94985 A5 1.87203 -0.00032 0.00033 -0.00363 -0.00311 1.86892 A6 1.88750 -0.00028 0.00046 -0.00184 -0.00160 1.88590 A7 2.18995 -0.00051 0.00052 -0.01545 -0.01582 2.17412 A8 2.06245 -0.00013 -0.00020 0.00014 -0.00008 2.06237 A9 1.98683 0.00050 0.00004 0.00244 0.00245 1.98928 A10 2.04984 0.00022 0.00004 -0.00301 -0.00341 2.04644 A11 2.12893 -0.00026 -0.00019 0.00525 0.00488 2.13381 A12 2.10405 0.00010 0.00017 -0.00119 -0.00121 2.10284 A13 2.10636 0.00035 -0.00005 -0.00521 -0.00548 2.10088 A14 2.15379 -0.00005 -0.00001 -0.00490 -0.00549 2.14830 A15 2.06898 0.00001 -0.00015 0.00293 0.00312 2.07210 A16 2.06032 0.00003 -0.00003 0.00189 0.00219 2.06252 A17 1.93345 -0.00020 0.00013 -0.01652 -0.01735 1.91611 A18 1.91487 0.00046 0.00024 0.00189 0.00261 1.91748 A19 1.91873 -0.00026 0.00018 -0.00247 -0.00222 1.91651 A20 1.95515 -0.00036 -0.00012 0.00143 0.00159 1.95675 A21 1.85962 0.00045 0.00009 0.00802 0.00829 1.86791 A22 1.88042 -0.00009 -0.00054 0.00842 0.00767 1.88809 A23 2.16521 0.00040 -0.00013 -0.00026 -0.00027 2.16494 A24 1.94264 -0.00009 -0.00016 0.00088 0.00084 1.94347 A25 2.17530 -0.00031 -0.00022 -0.00068 -0.00078 2.17452 A26 2.03283 -0.00011 0.00005 -0.00258 -0.00253 2.03029 A27 1.87601 -0.00010 -0.00001 -0.00130 -0.00131 1.87470 A28 1.89324 0.00003 -0.00002 -0.00076 -0.00078 1.89246 A29 1.88270 0.00018 -0.00010 0.00221 0.00210 1.88480 A30 1.96645 0.00007 0.00005 0.00069 0.00074 1.96719 A31 1.95573 -0.00000 0.00003 0.00098 0.00101 1.95674 A32 1.88711 -0.00017 0.00004 -0.00175 -0.00171 1.88540 A33 1.91401 -0.00021 0.00012 -0.00141 -0.00129 1.91272 A34 1.93849 0.00018 -0.00025 0.00279 0.00254 1.94103 A35 1.93677 -0.00004 0.00001 -0.00076 -0.00074 1.93602 A36 1.88952 0.00004 0.00004 0.00011 0.00015 1.88967 A37 1.88967 0.00012 0.00005 -0.00003 0.00001 1.88968 A38 1.89407 -0.00008 0.00004 -0.00074 -0.00071 1.89336 A39 1.93113 0.00074 0.00049 0.00036 0.00084 1.93197 A40 1.93107 -0.00103 -0.00054 -0.00305 -0.00359 1.92748 A41 1.91118 -0.00012 0.00010 -0.00018 -0.00008 1.91110 A42 1.86789 0.00012 -0.00008 0.00147 0.00139 1.86928 A43 1.91665 -0.00010 -0.00004 0.00112 0.00108 1.91773 A44 1.90541 0.00040 0.00006 0.00033 0.00039 1.90579 A45 2.11617 -0.00037 0.00018 -0.00362 -0.00344 2.11272 A46 2.09022 0.00000 -0.00014 0.00253 0.00238 2.09261 A47 2.07651 0.00037 -0.00004 0.00113 0.00110 2.07761 A48 2.11152 -0.00039 0.00003 -0.00114 -0.00111 2.11041 A49 2.08069 0.00021 -0.00011 0.00129 0.00119 2.08187 A50 2.09094 0.00019 0.00008 -0.00016 -0.00009 2.09086 A51 2.10065 0.00005 0.00000 -0.00011 -0.00010 2.10054 A52 2.09212 -0.00001 -0.00000 -0.00014 -0.00014 2.09198 A53 2.09042 -0.00004 -0.00000 0.00025 0.00024 2.09066 A54 2.06077 0.00042 0.00001 0.00139 0.00141 2.06218 A55 2.13291 -0.00028 0.00009 -0.00104 -0.00096 2.13196 A56 2.08949 -0.00014 -0.00010 -0.00035 -0.00045 2.08904 A57 2.13928 -0.00082 -0.00005 -0.00174 -0.00179 2.13749 A58 2.07200 0.00060 0.00006 0.00105 0.00111 2.07310 A59 2.07190 0.00022 -0.00001 0.00069 0.00068 2.07258 A60 2.07763 0.00038 0.00003 0.00047 0.00050 2.07813 A61 2.11870 -0.00024 0.00010 -0.00126 -0.00117 2.11753 A62 2.08685 -0.00015 -0.00013 0.00078 0.00065 2.08750 A63 2.04632 0.00232 0.00073 -0.00021 0.00047 2.04679 A64 2.04822 0.00226 0.00056 0.00088 0.00139 2.04962 A65 2.18854 -0.00455 -0.00137 -0.00036 -0.00178 2.18677 D1 0.58668 0.00030 -0.00255 0.07537 0.07245 0.65913 D2 -2.88948 -0.00012 -0.00115 0.02847 0.02711 -2.86237 D3 2.72327 0.00084 -0.00249 0.07379 0.07115 2.79442 D4 -0.75289 0.00042 -0.00110 0.02688 0.02581 -0.72708 D5 -1.46187 0.00053 -0.00267 0.08061 0.07795 -1.38392 D6 1.34515 0.00011 -0.00128 0.03370 0.03261 1.37776 D7 -0.70942 -0.00074 0.00124 -0.08291 -0.08147 -0.79089 D8 -2.87699 -0.00046 0.00115 -0.07464 -0.07344 -2.95043 D9 1.34127 -0.00048 0.00155 -0.08458 -0.08307 1.25820 D10 -2.84390 -0.00022 0.00147 -0.07581 -0.07420 -2.91810 D11 1.27171 0.00006 0.00138 -0.06754 -0.06617 1.20554 D12 -0.79321 0.00005 0.00178 -0.07749 -0.07580 -0.86901 D13 1.37841 -0.00026 0.00066 -0.07570 -0.07499 1.30342 D14 -0.78917 0.00002 0.00057 -0.06742 -0.06695 -0.85612 D15 -2.85409 0.00000 0.00097 -0.07737 -0.07659 -2.93068 D16 -0.64815 0.00009 0.00058 -0.02960 -0.02867 -0.67682 D17 2.51972 0.00005 0.00052 -0.03151 -0.03063 2.48909 D18 1.45820 -0.00027 0.00074 -0.04503 -0.04464 1.41355 D19 -1.65712 -0.00031 0.00069 -0.04694 -0.04660 -1.70372 D20 -2.77347 -0.00024 0.00148 -0.04616 -0.04468 -2.81815 D21 0.39440 -0.00028 0.00143 -0.04807 -0.04664 0.34776 D22 -0.12769 0.00064 0.00199 -0.01499 -0.01286 -0.14055 D23 3.04267 -0.00156 0.00010 -0.05716 -0.05692 2.98575 D24 -2.94728 0.00114 0.00069 0.03036 0.03105 -2.91623 D25 0.22308 -0.00106 -0.00119 -0.01181 -0.01301 0.21007 D26 -0.19420 -0.00120 0.00004 -0.03812 -0.03779 -0.23199 D27 2.91906 0.00097 0.00190 0.00353 0.00555 2.92461 D28 -0.02854 0.00072 -0.00126 0.02193 0.02064 -0.00790 D29 3.12787 0.00153 0.00300 0.02826 0.03110 -3.12422 D30 0.50690 0.00047 0.00048 0.04165 0.04171 0.54861 D31 2.65130 0.00066 0.00079 0.03310 0.03372 2.68502 D32 -1.57963 0.00063 0.00013 0.04897 0.04906 -1.53057 D33 -2.64944 -0.00033 -0.00376 0.03536 0.03132 -2.61812 D34 -0.50504 -0.00015 -0.00345 0.02681 0.02332 -0.48172 D35 1.54721 -0.00018 -0.00411 0.04268 0.03866 1.58588 D36 2.18383 -0.00023 -0.00193 0.01042 0.00852 2.19235 D37 -2.03220 -0.00027 -0.00206 0.01055 0.00851 -2.02368 D38 0.06880 -0.00050 -0.00226 0.00892 0.00669 0.07549 D39 -0.94375 0.00054 0.00210 0.01646 0.01853 -0.92522 D40 1.12341 0.00050 0.00196 0.01659 0.01852 1.14193 D41 -3.05878 0.00027 0.00176 0.01496 0.01670 -3.04208 D42 0.68250 0.00008 0.00250 0.02167 0.02386 0.70636 D43 -2.46834 -0.00001 -0.00471 0.01497 0.00995 -2.45840 D44 -1.47238 0.00026 0.00225 0.04053 0.04312 -1.42926 D45 1.65996 0.00017 -0.00496 0.03383 0.02921 1.68916 D46 2.77102 -0.00003 0.00253 0.02478 0.02729 2.79831 D47 -0.37983 -0.00011 -0.00468 0.01808 0.01338 -0.36645 D48 -3.13894 0.00007 0.00327 0.00608 0.00935 -3.12959 D49 -0.00667 -0.00001 -0.00399 -0.00067 -0.00465 -0.01132 D50 -2.87443 -0.00046 0.00128 -0.05127 -0.04999 -2.92442 D51 -0.74349 -0.00042 0.00132 -0.05165 -0.05033 -0.79381 D52 1.29668 -0.00050 0.00130 -0.05293 -0.05164 1.24504 D53 -3.11926 -0.00008 0.00050 -0.01400 -0.01350 -3.13276 D54 -1.03149 -0.00005 0.00046 -0.01301 -0.01254 -1.04403 D55 1.07705 -0.00006 0.00035 -0.01257 -0.01222 1.06482 D56 1.07914 -0.00009 0.00050 -0.01261 -0.01211 1.06703 D57 -3.11627 -0.00006 0.00046 -0.01162 -0.01116 -3.12743 D58 -1.00774 -0.00007 0.00035 -0.01119 -0.01084 -1.01857 D59 -1.05374 0.00008 0.00039 -0.01155 -0.01117 -1.06491 D60 1.03403 0.00011 0.00035 -0.01056 -0.01021 1.02382 D61 -3.14062 0.00010 0.00024 -0.01013 -0.00989 3.13267 D62 -3.11640 -0.00002 0.00006 -0.00182 -0.00176 -3.11816 D63 0.03443 -0.00003 0.00001 -0.00103 -0.00102 0.03341 D64 -0.00088 0.00001 0.00011 0.00010 0.00021 -0.00068 D65 -3.13324 0.00001 0.00006 0.00088 0.00095 -3.13229 D66 3.11193 0.00005 -0.00015 0.00298 0.00283 3.11476 D67 -0.02526 0.00007 -0.00024 0.00595 0.00572 -0.01954 D68 -0.00398 0.00002 -0.00021 0.00118 0.00098 -0.00300 D69 -3.14117 0.00004 -0.00029 0.00416 0.00387 -3.13731 D70 0.00305 -0.00001 -0.00002 -0.00010 -0.00013 0.00292 D71 -3.13716 0.00001 -0.00005 0.00043 0.00038 -3.13678 D72 3.13535 -0.00001 0.00002 -0.00088 -0.00086 3.13449 D73 -0.00486 0.00001 -0.00000 -0.00035 -0.00035 -0.00521 D74 -0.00025 -0.00003 0.00003 -0.00117 -0.00114 -0.00139 D75 -3.13702 -0.00001 0.00006 -0.00119 -0.00113 -3.13815 D76 3.13996 -0.00005 0.00006 -0.00171 -0.00165 3.13831 D77 0.00319 -0.00003 0.00008 -0.00172 -0.00164 0.00155 D78 -0.00482 0.00007 -0.00014 0.00255 0.00241 -0.00241 D79 3.14112 0.00005 -0.00004 0.00208 0.00204 -3.14003 D80 3.13207 0.00005 -0.00016 0.00256 0.00240 3.13447 D81 -0.00517 0.00003 -0.00006 0.00209 0.00203 -0.00314 D82 0.00698 -0.00006 0.00023 -0.00258 -0.00235 0.00463 D83 -3.13893 -0.00009 0.00031 -0.00550 -0.00519 3.13907 D84 -3.13896 -0.00004 0.00013 -0.00210 -0.00198 -3.14093 D85 -0.00168 -0.00007 0.00021 -0.00503 -0.00482 -0.00650 D86 0.02512 -0.00105 0.00196 -0.03553 -0.03358 -0.00846 D87 -3.13095 0.00095 -0.00043 -0.01351 -0.01394 3.13830 D88 -3.11229 -0.00107 0.00205 -0.03598 -0.03393 3.13696 D89 0.01482 0.00093 -0.00033 -0.01395 -0.01429 0.00054 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.318422 0.001800 NO RMS Displacement 0.096263 0.001200 NO Predicted change in Energy=-4.919012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099965 -0.166327 0.125561 2 7 0 0.172449 -0.395907 1.560188 3 6 0 1.251797 -0.068460 2.350363 4 7 0 2.441550 0.374714 1.685372 5 6 0 2.572900 0.218796 0.422773 6 6 0 1.501540 -0.446306 -0.456779 7 6 0 1.567135 0.033625 -1.903513 8 8 0 1.071214 1.068426 -2.299299 9 8 0 2.265423 -0.818924 -2.670140 10 6 0 2.409390 -0.456288 -4.073461 11 6 0 2.942599 -1.672655 -4.803851 12 1 0 3.073342 -1.435722 -5.864925 13 1 0 3.911076 -1.984172 -4.399938 14 1 0 2.246578 -2.513162 -4.723253 15 1 0 1.435786 -0.132614 -4.448114 16 1 0 3.095563 0.394410 -4.134160 17 1 0 1.700542 -1.525761 -0.444674 18 6 0 3.846339 0.677075 -0.233540 19 1 0 4.303807 -0.139762 -0.804264 20 1 0 3.641354 1.490561 -0.941845 21 1 0 4.541398 1.031732 0.528444 22 8 0 1.210383 -0.130945 3.563171 23 1 0 -0.695117 -0.501643 2.071800 24 6 0 -0.963214 -1.049320 -0.514914 25 6 0 -1.154400 -2.372057 -0.093116 26 6 0 -2.110037 -3.187065 -0.700420 27 6 0 -2.891236 -2.697852 -1.743493 28 6 0 -2.690112 -1.383014 -2.153972 29 6 0 -1.745741 -0.550776 -1.559671 30 1 0 -1.626314 0.464815 -1.917899 31 7 0 -3.510184 -0.850815 -3.254667 32 8 0 -4.332419 -1.610866 -3.763263 33 8 0 -3.314444 0.314164 -3.594738 34 1 0 -3.643153 -3.303577 -2.233359 35 1 0 -2.246870 -4.207787 -0.356993 36 1 0 -0.554282 -2.760994 0.724547 37 1 0 -0.142246 0.880109 -0.105274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454688 0.000000 3 C 2.507198 1.377168 0.000000 4 N 2.865093 2.399655 1.433223 0.000000 5 C 2.520331 2.726489 2.354450 1.278953 0.000000 6 C 1.543347 2.416026 2.843447 2.479215 1.537461 7 C 2.511914 3.758573 4.266770 3.709588 2.541153 8 O 2.889271 4.224653 4.790040 4.270441 3.222826 9 O 3.595975 4.738688 5.176494 4.519544 3.276815 10 C 4.800970 6.061812 6.538804 5.818571 4.549571 11 C 5.886315 7.057253 7.524296 6.822960 5.570625 12 H 6.807221 8.039198 8.525162 7.789982 6.520967 13 H 6.189449 7.212699 7.503885 6.689907 5.468302 14 H 5.798844 6.947404 7.549981 7.031950 5.835381 15 H 4.764878 6.145327 6.801269 6.236072 5.014186 16 H 5.237677 6.449403 6.757423 5.856200 4.590169 17 H 2.176024 2.762447 3.183918 2.949236 2.134702 18 C 3.856890 4.226845 3.736847 2.397307 1.504132 19 H 4.305528 4.767008 4.389934 3.151345 2.151795 20 H 4.052909 4.674638 4.356509 3.096275 2.149689 21 H 4.617790 4.710665 3.918072 2.485863 2.132372 22 O 3.612678 2.271442 1.215122 2.301649 3.441056 23 H 2.128952 1.012717 2.013882 3.279635 3.730718 24 C 1.523232 2.454126 3.752090 4.296691 3.871884 25 C 2.546860 2.898122 4.131214 4.861956 4.568526 26 C 3.832911 4.255661 5.507713 6.252616 5.898419 27 C 4.341574 5.059588 6.390468 7.045309 6.561733 28 C 3.802779 4.792038 6.128274 6.645610 6.074925 29 C 2.528723 3.665646 4.950377 5.377755 4.813833 30 H 2.748474 4.009175 5.175516 5.434998 4.813800 31 N 4.992759 6.078779 7.396277 7.831286 7.188293 32 O 6.070887 7.078777 8.422524 8.917219 8.279734 33 O 5.072443 6.263855 7.506076 7.811190 7.128135 34 H 5.423816 6.115911 7.445605 8.118491 7.622432 35 H 4.698286 4.905010 6.058422 6.866720 6.590361 36 H 2.742101 2.611526 3.626974 4.441942 4.330067 37 H 1.098625 2.121559 2.978807 3.183997 2.843974 6 7 8 9 10 6 C 0.000000 7 C 1.525672 0.000000 8 O 2.423731 1.213836 0.000000 9 O 2.370934 1.342446 2.264011 0.000000 10 C 3.728898 2.378673 2.695017 1.456551 0.000000 11 C 4.741057 3.635279 4.157931 2.395860 1.515695 12 H 5.718177 4.485579 4.795097 3.352584 2.146966 13 H 4.870257 3.974632 4.668603 2.656723 2.167044 14 H 4.798935 3.859883 4.481608 2.661967 2.163208 15 H 4.004183 2.553406 2.488537 2.078583 1.092261 16 H 4.095222 2.728011 2.814072 2.074769 1.094625 17 H 1.097712 2.139554 3.250461 2.402375 3.848939 18 C 2.609580 2.897862 3.481642 3.267159 4.253743 19 H 2.840320 2.954282 3.760918 2.845657 3.791656 20 H 2.926696 2.711061 2.937090 3.195921 3.887798 21 H 3.520795 3.969492 4.476567 4.340038 5.285564 22 O 4.042799 5.480783 5.985517 6.359291 7.737029 23 H 3.349936 4.605150 4.969059 5.599237 6.885075 24 C 2.538113 3.082798 3.436245 3.888725 4.938563 25 C 3.300724 4.058521 4.653764 4.555048 5.675731 26 C 4.540330 5.034071 5.548511 5.350938 6.265762 27 C 5.101134 5.231027 5.494978 5.565984 6.208865 28 C 4.618206 4.493746 4.492022 5.014175 5.527041 29 C 3.431052 3.381553 3.332282 4.170670 4.857282 30 H 3.570502 3.222460 2.790425 4.166470 4.667097 31 N 5.754058 5.327947 5.058204 5.805198 5.988943 32 O 6.806181 6.400606 6.206533 6.734508 6.846989 33 O 5.798172 5.173853 4.634768 5.768334 5.795261 34 H 6.147202 6.196194 6.429932 6.424605 6.937314 35 H 5.311240 5.909986 6.528450 6.098839 7.040358 36 H 3.313565 4.383720 5.142989 4.821439 6.092283 37 H 2.141253 2.621485 2.514298 3.906676 4.903398 11 12 13 14 15 11 C 0.000000 12 H 1.095038 0.000000 13 H 1.094593 1.774480 0.000000 14 H 1.094254 1.774212 1.776208 0.000000 15 H 2.183750 2.527258 3.091545 2.529841 0.000000 16 H 2.178220 2.519012 2.528508 3.085738 1.769514 17 H 4.535053 5.592119 4.554197 4.424856 4.247174 18 C 5.217827 6.064151 4.944219 5.735361 4.922295 19 H 4.494368 5.366921 4.060168 5.022320 4.637158 20 H 5.040762 5.755213 4.909677 5.681042 4.448949 21 H 6.188960 7.008472 5.812223 6.738901 5.980522 22 O 8.682424 9.698559 8.610418 8.684093 8.014455 23 H 7.866309 8.835461 8.080736 7.672843 6.869221 24 C 5.834287 6.713099 6.302862 5.491422 4.697405 25 C 6.282164 7.215559 6.660196 5.746715 5.539871 26 C 6.682867 7.523744 7.168485 5.968034 5.995643 27 C 6.667118 7.359033 7.337404 5.942240 5.711265 28 C 6.231628 6.855024 6.998674 5.678851 4.883608 29 C 5.810668 6.522416 6.490095 5.458739 4.317416 30 H 5.811408 6.424782 6.543756 5.633618 4.016885 31 N 6.686839 7.106221 7.594159 6.169316 5.138361 32 O 7.349322 7.700191 8.276467 6.709614 5.993867 33 O 6.675327 7.001404 7.624882 6.339739 4.846911 34 H 7.255307 7.860564 7.968769 6.443080 6.384025 35 H 7.289172 8.144097 7.694814 6.490537 6.848815 36 H 6.631429 7.637875 6.841288 6.130642 6.133936 37 H 6.173289 6.991184 6.563358 6.208583 4.730333 16 17 18 19 20 16 H 0.000000 17 H 4.386963 0.000000 18 C 3.982260 3.082452 0.000000 19 H 3.582373 2.971075 1.096461 0.000000 20 H 3.419109 3.621067 1.097940 1.765141 0.000000 21 H 4.923057 3.944387 1.090646 1.790239 1.783915 22 O 7.942216 4.271837 4.692139 5.351993 5.369737 23 H 7.327080 3.622243 5.227694 5.778576 5.644105 24 C 5.626453 2.706941 5.117755 5.352806 5.275919 25 C 6.484254 2.998417 5.858695 5.939772 6.216061 26 C 7.191370 4.164835 7.115333 7.101706 7.417342 27 C 7.149765 4.913772 7.685376 7.693804 7.801294 28 C 6.368235 4.713801 7.117388 7.230650 7.057914 29 C 5.564135 3.751091 5.876870 6.110369 5.793925 30 H 5.216598 4.147380 5.729926 6.063995 5.454646 31 N 6.779380 5.958463 8.098153 8.220008 7.872464 32 O 7.702831 6.885992 9.197048 9.246849 9.008901 33 O 6.433164 6.201477 7.918722 8.125918 7.536901 34 H 7.918236 5.908901 8.714204 8.672152 8.815658 35 H 7.999300 4.773156 7.810526 7.724005 8.214889 36 H 6.847260 2.824378 5.666014 5.727927 6.201286 37 H 5.191457 3.049471 3.995808 4.614771 3.922771 21 22 23 24 25 21 H 0.000000 22 O 4.653713 0.000000 23 H 5.670473 2.447965 0.000000 24 C 5.976632 4.711552 2.657615 0.000000 25 C 6.664399 4.897266 2.897628 1.401463 0.000000 26 C 7.971821 6.208322 4.110801 2.433015 1.395098 27 C 8.620646 7.181432 4.919627 2.818569 2.417951 28 C 8.082146 7.033297 4.755414 2.404171 2.753860 29 C 6.811217 5.929455 3.780715 1.397287 2.411956 30 H 6.659329 6.200315 4.209378 2.168103 3.405933 31 N 9.093068 8.323754 6.034714 3.746025 4.226027 32 O 10.205228 9.305345 6.964790 4.713665 4.914183 33 O 8.901111 8.479849 6.295718 4.107637 4.913545 34 H 9.664850 8.198912 5.922511 3.900871 3.412076 35 H 8.620739 6.628795 4.694941 3.413008 2.152447 36 H 6.355248 4.253114 2.634310 2.152514 1.086272 37 H 4.728753 4.038480 2.637149 2.136467 3.406051 26 27 28 29 30 26 C 0.000000 27 C 1.391978 0.000000 28 C 2.388283 1.392028 0.000000 29 C 2.796612 2.440468 1.391995 0.000000 30 H 3.879751 3.410705 2.145197 1.083520 0.000000 31 N 3.733986 2.465419 1.472170 2.465014 2.658345 32 O 4.099316 2.708877 2.310607 3.559566 3.877734 33 O 4.699603 3.560682 2.312144 2.711170 2.384170 34 H 2.171157 1.082705 2.145495 3.410563 4.285783 35 H 1.085606 2.148835 3.377120 3.882177 4.965353 36 H 2.152311 3.399495 3.840113 3.394450 4.305533 37 H 4.557225 4.800262 3.976243 2.594976 2.379188 31 32 33 34 35 31 N 0.000000 32 O 1.229804 0.000000 33 O 1.229283 2.184128 0.000000 34 H 2.660225 2.383477 3.879362 0.000000 35 H 4.611046 4.764052 5.663104 2.507579 0.000000 36 H 5.312277 5.978089 5.977567 4.311001 2.475438 37 H 4.925219 6.094537 4.749683 5.855623 5.511759 36 37 36 H 0.000000 37 H 3.757127 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.819863 -1.057443 -0.428365 2 7 0 -1.596517 -2.246649 -0.114178 3 6 0 -2.972105 -2.309425 -0.134370 4 7 0 -3.682674 -1.078059 -0.315912 5 6 0 -3.076178 0.041840 -0.198830 6 6 0 -1.582219 0.155268 0.146148 7 6 0 -0.968253 1.449592 -0.378683 8 8 0 -0.588542 1.607339 -1.520757 9 8 0 -0.929943 2.394098 0.574524 10 6 0 -0.376242 3.683560 0.184339 11 6 0 -0.140424 4.478550 1.453083 12 1 0 0.268942 5.462000 1.199402 13 1 0 -1.073112 4.627402 2.006319 14 1 0 0.573173 3.968233 2.107108 15 1 0 0.542138 3.508377 -0.380394 16 1 0 -1.094839 4.172748 -0.480882 17 1 0 -1.504595 0.158735 1.241107 18 6 0 -3.862832 1.311746 -0.374687 19 1 0 -3.742157 1.966107 0.496792 20 1 0 -3.501346 1.868659 -1.249128 21 1 0 -4.917276 1.070432 -0.514058 22 8 0 -3.575211 -3.358181 -0.020813 23 1 0 -1.142213 -3.148455 -0.191311 24 6 0 0.588738 -1.159626 0.142282 25 6 0 0.818855 -1.729729 1.401697 26 6 0 2.106800 -1.796777 1.933676 27 6 0 3.189949 -1.292456 1.219496 28 6 0 2.947480 -0.727269 -0.029309 29 6 0 1.671744 -0.653796 -0.581352 30 1 0 1.535742 -0.201696 -1.556607 31 7 0 4.083350 -0.191444 -0.797407 32 8 0 5.197418 -0.265893 -0.281920 33 8 0 3.841586 0.298770 -1.898488 34 1 0 4.201695 -1.332045 1.602972 35 1 0 2.266056 -2.246119 2.909006 36 1 0 -0.019020 -2.132060 1.963908 37 1 0 -0.737461 -0.902533 -1.512888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3491488 0.2039078 0.1490819 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.3110405379 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.21D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999913 0.011277 0.001958 -0.006627 Ang= 1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82049088 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0091 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 -0.000735122 -0.000278423 -0.000437911 2 7 -0.001553930 -0.001654259 -0.000140733 3 6 0.003601026 0.004943241 -0.001580522 4 7 -0.002469306 -0.002226008 0.001469082 5 6 0.000575002 0.001651564 -0.000833491 6 6 0.000503427 -0.000777822 -0.001536801 7 6 0.002003401 0.001020702 0.001091151 8 8 -0.000216867 -0.000600625 -0.000174003 9 8 -0.000964548 -0.000307139 -0.001168960 10 6 0.000536859 -0.000484799 0.001509182 11 6 0.000073650 0.000006540 -0.000269122 12 1 0.000038276 0.000054970 -0.000134863 13 1 -0.000033679 0.000078513 0.000111076 14 1 -0.000084643 -0.000120821 0.000037184 15 1 -0.000270411 -0.000054458 -0.000359123 16 1 -0.000154558 0.000406861 -0.000165901 17 1 -0.000196402 -0.000109100 0.000051197 18 6 -0.000060087 0.000195194 0.000301336 19 1 0.000173465 -0.000168971 -0.000160950 20 1 -0.000202328 -0.000350372 0.000120186 21 1 0.000194225 -0.000024843 0.000133243 22 8 -0.000426043 -0.001432028 0.000784995 23 1 -0.000051351 0.000038892 -0.000056252 24 6 0.000140451 0.000604031 0.000601131 25 6 0.000485653 -0.000667754 0.000719124 26 6 0.000080926 -0.000778428 0.000398411 27 6 -0.000532822 -0.000341102 -0.000283968 28 6 0.000372295 -0.000342409 0.000638652 29 6 0.000285417 0.000734141 0.000422513 30 1 0.000010807 -0.000068746 -0.000058464 31 7 0.001739992 -0.000833531 0.001557389 32 8 -0.001323944 0.001249524 -0.001739983 33 8 -0.001639452 0.000382398 -0.001610745 34 1 0.000009243 -0.000070017 -0.000003308 35 1 -0.000097223 -0.000158486 -0.000004994 36 1 0.000001889 0.000061203 -0.000014618 37 1 0.000186713 0.000422368 0.000788861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943241 RMS 0.000974136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585563 RMS 0.000556172 Search for a local minimum. Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.80D-04 DEPred=-4.92D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.0091D+00 1.0135D+00 Trust test= 9.75D-01 RLast= 3.38D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00253 0.00308 0.00420 0.00562 0.00639 Eigenvalues --- 0.00644 0.01183 0.01314 0.01490 0.01696 Eigenvalues --- 0.01883 0.02126 0.02183 0.02681 0.02787 Eigenvalues --- 0.02800 0.02818 0.02836 0.02845 0.02850 Eigenvalues --- 0.02857 0.03623 0.04150 0.04677 0.04847 Eigenvalues --- 0.05277 0.05325 0.05405 0.05465 0.05647 Eigenvalues --- 0.06070 0.06306 0.06747 0.07287 0.07398 Eigenvalues --- 0.11058 0.11400 0.12690 0.13616 0.15043 Eigenvalues --- 0.15673 0.15959 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16033 0.16212 Eigenvalues --- 0.16288 0.19103 0.20924 0.21886 0.21996 Eigenvalues --- 0.23305 0.23470 0.24738 0.24756 0.24971 Eigenvalues --- 0.24979 0.24998 0.25033 0.25081 0.25160 Eigenvalues --- 0.25326 0.27193 0.28881 0.29364 0.29535 Eigenvalues --- 0.30250 0.30871 0.31339 0.31763 0.31798 Eigenvalues --- 0.31915 0.31959 0.32013 0.32045 0.32147 Eigenvalues --- 0.32158 0.32198 0.32414 0.33230 0.33280 Eigenvalues --- 0.33317 0.33361 0.36318 0.38160 0.40667 Eigenvalues --- 0.44796 0.48767 0.50081 0.50305 0.50580 Eigenvalues --- 0.53071 0.55873 0.56358 0.56690 0.58404 Eigenvalues --- 0.75303 0.94473 0.94708 1.00020 1.03107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-4.25416955D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.66999 -0.66999 Iteration 1 RMS(Cart)= 0.07476896 RMS(Int)= 0.00109295 Iteration 2 RMS(Cart)= 0.00208018 RMS(Int)= 0.00021493 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00021493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74896 -0.00017 0.00320 -0.00074 0.00227 2.75123 R2 2.91650 0.00180 -0.00371 0.00632 0.00223 2.91873 R3 2.87849 0.00020 -0.00237 0.00049 -0.00188 2.87661 R4 2.07610 0.00020 -0.00158 0.00085 -0.00073 2.07537 R5 2.60247 0.00130 0.00190 0.00167 0.00372 2.60619 R6 1.91376 0.00001 -0.00001 0.00010 0.00008 1.91384 R7 2.70840 -0.00270 0.00339 -0.00469 -0.00092 2.70748 R8 2.29625 0.00087 -0.00023 0.00047 0.00025 2.29649 R9 2.41687 0.00054 0.00041 0.00063 0.00128 2.41815 R10 2.90538 0.00064 0.00026 0.00235 0.00249 2.90787 R11 2.84240 -0.00019 -0.00143 -0.00047 -0.00190 2.84050 R12 2.88310 -0.00041 -0.00274 -0.00107 -0.00381 2.87929 R13 2.07437 0.00007 -0.00150 0.00039 -0.00111 2.07326 R14 2.29382 -0.00037 -0.00012 -0.00026 -0.00038 2.29344 R15 2.53686 0.00007 -0.00079 0.00051 -0.00027 2.53658 R16 2.75248 -0.00072 -0.00036 -0.00171 -0.00207 2.75041 R17 2.86425 0.00011 -0.00059 0.00058 -0.00001 2.86424 R18 2.06407 0.00035 -0.00164 0.00140 -0.00024 2.06383 R19 2.06854 0.00023 -0.00189 0.00103 -0.00086 2.06769 R20 2.06932 0.00015 -0.00129 0.00074 -0.00055 2.06877 R21 2.06848 -0.00001 -0.00140 0.00030 -0.00110 2.06738 R22 2.06784 0.00015 -0.00159 0.00081 -0.00079 2.06705 R23 2.07201 0.00028 -0.00104 0.00091 -0.00013 2.07188 R24 2.07481 -0.00030 -0.00149 -0.00034 -0.00183 2.07298 R25 2.06102 0.00021 -0.00149 0.00097 -0.00051 2.06051 R26 2.64838 0.00113 0.00060 0.00125 0.00185 2.65023 R27 2.64049 0.00058 0.00016 0.00030 0.00047 2.64096 R28 2.63635 0.00087 0.00027 0.00083 0.00110 2.63745 R29 2.05276 -0.00003 -0.00096 0.00014 -0.00081 2.05194 R30 2.63046 0.00109 0.00077 0.00111 0.00188 2.63234 R31 2.05150 0.00016 -0.00151 0.00073 -0.00077 2.05072 R32 2.63055 0.00097 0.00065 0.00086 0.00152 2.63207 R33 2.04602 0.00003 -0.00173 0.00058 -0.00116 2.04486 R34 2.63049 0.00106 0.00062 0.00107 0.00170 2.63219 R35 2.78200 0.00231 0.00005 0.00523 0.00528 2.78727 R36 2.04756 -0.00004 -0.00153 0.00024 -0.00129 2.04627 R37 2.32399 0.00083 -0.00156 0.00096 -0.00061 2.32339 R38 2.32301 0.00055 -0.00185 0.00068 -0.00117 2.32184 A1 1.87364 0.00009 -0.01092 0.00141 -0.01064 1.86300 A2 1.93688 -0.00045 -0.00085 -0.00371 -0.00408 1.93281 A3 1.94822 -0.00040 0.00964 -0.00862 0.00125 1.94947 A4 1.94985 0.00051 0.00552 0.00438 0.01039 1.96025 A5 1.86892 0.00007 -0.00208 0.00297 0.00106 1.86998 A6 1.88590 0.00020 -0.00107 0.00368 0.00234 1.88824 A7 2.17412 -0.00056 -0.01060 -0.00259 -0.01435 2.15977 A8 2.06237 0.00025 -0.00005 0.00037 0.00023 2.06260 A9 1.98928 0.00021 0.00164 -0.00029 0.00125 1.99053 A10 2.04644 0.00049 -0.00228 0.00230 -0.00067 2.04576 A11 2.13381 -0.00118 0.00327 -0.00426 -0.00139 2.13242 A12 2.10284 0.00071 -0.00081 0.00297 0.00177 2.10461 A13 2.10088 0.00086 -0.00367 0.00419 0.00042 2.10130 A14 2.14830 -0.00041 -0.00368 0.00079 -0.00345 2.14485 A15 2.07210 -0.00003 0.00209 -0.00126 0.00109 2.07319 A16 2.06252 0.00044 0.00147 0.00046 0.00219 2.06471 A17 1.91611 -0.00040 -0.01162 0.00023 -0.01240 1.90370 A18 1.91748 0.00086 0.00175 0.00456 0.00684 1.92432 A19 1.91651 -0.00029 -0.00149 -0.00285 -0.00429 1.91222 A20 1.95675 -0.00033 0.00107 -0.00211 -0.00071 1.95604 A21 1.86791 0.00026 0.00555 -0.00004 0.00566 1.87358 A22 1.88809 -0.00012 0.00514 -0.00002 0.00490 1.89300 A23 2.16494 0.00010 -0.00018 0.00035 0.00008 2.16502 A24 1.94347 0.00029 0.00056 0.00145 0.00192 1.94539 A25 2.17452 -0.00037 -0.00052 -0.00114 -0.00175 2.17277 A26 2.03029 -0.00008 -0.00170 -0.00016 -0.00185 2.02844 A27 1.87470 0.00019 -0.00088 0.00151 0.00063 1.87533 A28 1.89246 0.00006 -0.00052 0.00081 0.00029 1.89275 A29 1.88480 0.00001 0.00141 0.00115 0.00256 1.88736 A30 1.96719 -0.00020 0.00050 -0.00196 -0.00147 1.96573 A31 1.95674 0.00002 0.00068 0.00018 0.00086 1.95760 A32 1.88540 -0.00006 -0.00115 -0.00150 -0.00265 1.88275 A33 1.91272 0.00002 -0.00086 0.00045 -0.00041 1.91231 A34 1.94103 -0.00020 0.00170 -0.00157 0.00014 1.94117 A35 1.93602 0.00003 -0.00050 0.00031 -0.00019 1.93584 A36 1.88967 0.00008 0.00010 0.00032 0.00043 1.89010 A37 1.88968 0.00002 0.00001 0.00046 0.00046 1.89015 A38 1.89336 0.00006 -0.00047 0.00007 -0.00040 1.89296 A39 1.93197 0.00012 0.00056 -0.00110 -0.00054 1.93143 A40 1.92748 -0.00038 -0.00240 -0.00078 -0.00318 1.92430 A41 1.91110 0.00012 -0.00005 0.00129 0.00123 1.91233 A42 1.86928 0.00003 0.00093 -0.00054 0.00039 1.86967 A43 1.91773 -0.00008 0.00072 -0.00038 0.00035 1.91808 A44 1.90579 0.00020 0.00026 0.00150 0.00175 1.90755 A45 2.11272 0.00016 -0.00231 0.00060 -0.00171 2.11101 A46 2.09261 -0.00020 0.00160 -0.00053 0.00106 2.09367 A47 2.07761 0.00004 0.00074 -0.00001 0.00073 2.07833 A48 2.11041 -0.00012 -0.00074 -0.00024 -0.00098 2.10943 A49 2.08187 0.00000 0.00080 -0.00016 0.00064 2.08251 A50 2.09086 0.00011 -0.00006 0.00039 0.00034 2.09119 A51 2.10054 -0.00001 -0.00007 -0.00006 -0.00013 2.10042 A52 2.09198 0.00010 -0.00009 0.00065 0.00055 2.09253 A53 2.09066 -0.00009 0.00016 -0.00059 -0.00043 2.09023 A54 2.06218 0.00016 0.00094 0.00045 0.00139 2.06357 A55 2.13196 -0.00013 -0.00064 -0.00064 -0.00128 2.13068 A56 2.08904 -0.00003 -0.00030 0.00019 -0.00011 2.08893 A57 2.13749 -0.00033 -0.00120 -0.00077 -0.00197 2.13552 A58 2.07310 0.00029 0.00074 0.00068 0.00142 2.07453 A59 2.07258 0.00004 0.00046 0.00009 0.00054 2.07313 A60 2.07813 0.00025 0.00034 0.00062 0.00096 2.07909 A61 2.11753 -0.00008 -0.00078 -0.00011 -0.00090 2.11663 A62 2.08750 -0.00017 0.00043 -0.00052 -0.00008 2.08742 A63 2.04679 0.00193 0.00032 0.00567 0.00594 2.05273 A64 2.04962 0.00166 0.00093 0.00494 0.00582 2.05544 A65 2.18677 -0.00359 -0.00119 -0.01057 -0.01181 2.17495 D1 0.65913 0.00023 0.04854 0.01497 0.06308 0.72221 D2 -2.86237 -0.00004 0.01816 0.00697 0.02492 -2.83745 D3 2.79442 0.00064 0.04767 0.01901 0.06651 2.86093 D4 -0.72708 0.00037 0.01729 0.01101 0.02835 -0.69873 D5 -1.38392 0.00031 0.05223 0.01529 0.06752 -1.31640 D6 1.37776 0.00004 0.02185 0.00729 0.02936 1.40712 D7 -0.79089 0.00012 -0.05458 0.00707 -0.04731 -0.83820 D8 -2.95043 0.00023 -0.04920 0.00650 -0.04264 -2.99307 D9 1.25820 0.00003 -0.05565 0.00547 -0.05020 1.20800 D10 -2.91810 0.00031 -0.04972 0.00805 -0.04152 -2.95962 D11 1.20554 0.00042 -0.04433 0.00747 -0.03685 1.16869 D12 -0.86901 0.00022 -0.05079 0.00645 -0.04441 -0.91343 D13 1.30342 -0.00026 -0.05024 -0.00071 -0.05094 1.25248 D14 -0.85612 -0.00016 -0.04486 -0.00129 -0.04627 -0.90239 D15 -2.93068 -0.00036 -0.05131 -0.00231 -0.05383 -2.98451 D16 -0.67682 -0.00034 -0.01921 -0.01804 -0.03683 -0.71365 D17 2.48909 -0.00039 -0.02052 -0.02078 -0.04088 2.44821 D18 1.41355 -0.00020 -0.02991 -0.01584 -0.04617 1.36738 D19 -1.70372 -0.00025 -0.03122 -0.01858 -0.05023 -1.75395 D20 -2.81815 0.00031 -0.02994 -0.00742 -0.03735 -2.85550 D21 0.34776 0.00026 -0.03125 -0.01015 -0.04140 0.30636 D22 -0.14055 -0.00062 -0.00862 -0.03525 -0.04364 -0.18418 D23 2.98575 0.00066 -0.03814 0.03972 0.00178 2.98753 D24 -2.91623 -0.00037 0.02081 -0.02770 -0.00686 -2.92308 D25 0.21007 0.00091 -0.00871 0.04727 0.03856 0.24863 D26 -0.23199 0.00049 -0.02532 0.03289 0.00796 -0.22403 D27 2.92461 -0.00075 0.00372 -0.04061 -0.03667 2.88794 D28 -0.00790 -0.00030 0.01383 -0.01244 0.00137 -0.00653 D29 -3.12422 -0.00004 0.02084 -0.01222 0.00845 -3.11577 D30 0.54861 -0.00019 0.02795 -0.00833 0.01913 0.56774 D31 2.68502 0.00040 0.02259 -0.00377 0.01863 2.70364 D32 -1.53057 0.00022 0.03287 -0.00502 0.02780 -1.50277 D33 -2.61812 -0.00045 0.02098 -0.00857 0.01207 -2.60605 D34 -0.48172 0.00014 0.01563 -0.00402 0.01157 -0.47015 D35 1.58588 -0.00004 0.02590 -0.00527 0.02074 1.60662 D36 2.19235 -0.00009 0.00571 -0.00469 0.00105 2.19341 D37 -2.02368 -0.00023 0.00570 -0.00654 -0.00080 -2.02448 D38 0.07549 -0.00014 0.00448 -0.00436 0.00016 0.07565 D39 -0.92522 0.00017 0.01242 -0.00449 0.00789 -0.91733 D40 1.14193 0.00003 0.01241 -0.00634 0.00603 1.14796 D41 -3.04208 0.00012 0.01119 -0.00415 0.00699 -3.03509 D42 0.70636 -0.00031 0.01599 -0.00750 0.00816 0.71452 D43 -2.45840 0.00025 0.00667 0.02306 0.02940 -2.42900 D44 -1.42926 -0.00018 0.02889 -0.00959 0.01965 -1.40961 D45 1.68916 0.00037 0.01957 0.02097 0.04089 1.73005 D46 2.79831 -0.00023 0.01828 -0.00829 0.00998 2.80828 D47 -0.36645 0.00032 0.00896 0.02227 0.03122 -0.33524 D48 -3.12959 -0.00032 0.00626 -0.01696 -0.01068 -3.14028 D49 -0.01132 0.00025 -0.00312 0.01382 0.01070 -0.00062 D50 -2.92442 -0.00032 -0.03349 -0.02303 -0.05652 -2.98094 D51 -0.79381 -0.00042 -0.03372 -0.02403 -0.05775 -0.85156 D52 1.24504 -0.00046 -0.03459 -0.02475 -0.05935 1.18570 D53 -3.13276 0.00001 -0.00904 0.00269 -0.00635 -3.13912 D54 -1.04403 -0.00000 -0.00840 0.00240 -0.00601 -1.05004 D55 1.06482 -0.00005 -0.00819 0.00164 -0.00655 1.05828 D56 1.06703 -0.00006 -0.00811 0.00186 -0.00625 1.06078 D57 -3.12743 -0.00008 -0.00747 0.00157 -0.00590 -3.13333 D58 -1.01857 -0.00012 -0.00726 0.00082 -0.00644 -1.02501 D59 -1.06491 0.00015 -0.00748 0.00516 -0.00232 -1.06724 D60 1.02382 0.00014 -0.00684 0.00487 -0.00198 1.02184 D61 3.13267 0.00009 -0.00663 0.00411 -0.00252 3.13016 D62 -3.11816 -0.00002 -0.00118 -0.00144 -0.00262 -3.12077 D63 0.03341 -0.00002 -0.00068 -0.00139 -0.00207 0.03135 D64 -0.00068 0.00003 0.00014 0.00127 0.00140 0.00073 D65 -3.13229 0.00002 0.00063 0.00132 0.00196 -3.13034 D66 3.11476 0.00003 0.00190 0.00152 0.00342 3.11819 D67 -0.01954 0.00006 0.00383 0.00252 0.00636 -0.01318 D68 -0.00300 -0.00003 0.00066 -0.00118 -0.00052 -0.00352 D69 -3.13731 0.00001 0.00259 -0.00017 0.00242 -3.13489 D70 0.00292 -0.00001 -0.00008 -0.00066 -0.00074 0.00218 D71 -3.13678 -0.00000 0.00026 -0.00012 0.00013 -3.13665 D72 3.13449 -0.00001 -0.00058 -0.00072 -0.00129 3.13320 D73 -0.00521 -0.00000 -0.00024 -0.00018 -0.00042 -0.00563 D74 -0.00139 0.00000 -0.00076 -0.00004 -0.00080 -0.00219 D75 -3.13815 -0.00001 -0.00076 -0.00002 -0.00078 -3.13893 D76 3.13831 -0.00001 -0.00110 -0.00057 -0.00167 3.13664 D77 0.00155 -0.00002 -0.00110 -0.00056 -0.00165 -0.00010 D78 -0.00241 -0.00000 0.00161 0.00011 0.00172 -0.00069 D79 -3.14003 0.00001 0.00137 0.00083 0.00219 -3.13783 D80 3.13447 0.00001 0.00161 0.00009 0.00170 3.13617 D81 -0.00314 0.00002 0.00136 0.00081 0.00217 -0.00097 D82 0.00463 0.00001 -0.00157 0.00051 -0.00106 0.00357 D83 3.13907 -0.00002 -0.00348 -0.00048 -0.00396 3.13511 D84 -3.14093 -0.00000 -0.00132 -0.00021 -0.00153 3.14072 D85 -0.00650 -0.00003 -0.00323 -0.00120 -0.00443 -0.01093 D86 -0.00846 0.00015 -0.02250 0.00031 -0.02219 -0.03064 D87 3.13830 -0.00020 -0.00934 -0.00591 -0.01525 3.12305 D88 3.13696 0.00016 -0.02273 0.00101 -0.02173 3.11524 D89 0.00054 -0.00019 -0.00957 -0.00522 -0.01479 -0.01425 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.261443 0.001800 NO RMS Displacement 0.074879 0.001200 NO Predicted change in Energy=-2.258116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110202 -0.180729 0.121458 2 7 0 0.185974 -0.444509 1.551244 3 6 0 1.245768 -0.060783 2.345978 4 7 0 2.419894 0.423912 1.683230 5 6 0 2.563319 0.265237 0.421603 6 6 0 1.518154 -0.446535 -0.455236 7 6 0 1.586799 0.005384 -1.908710 8 8 0 1.085015 1.028355 -2.326626 9 8 0 2.272342 -0.868195 -2.662809 10 6 0 2.403257 -0.535649 -4.073704 11 6 0 2.997734 -1.742519 -4.771828 12 1 0 3.113982 -1.528340 -5.839108 13 1 0 3.981110 -1.992186 -4.362568 14 1 0 2.346692 -2.615066 -4.665590 15 1 0 1.416366 -0.270963 -4.459375 16 1 0 3.044395 0.347032 -4.157546 17 1 0 1.734705 -1.521322 -0.414998 18 6 0 3.824488 0.757981 -0.231121 19 1 0 4.308346 -0.047886 -0.795512 20 1 0 3.594922 1.559143 -0.944415 21 1 0 4.505548 1.138178 0.530799 22 8 0 1.213242 -0.153547 3.557248 23 1 0 -0.679355 -0.587021 2.057784 24 6 0 -0.955338 -1.049995 -0.531390 25 6 0 -1.113116 -2.394610 -0.165379 26 6 0 -2.074212 -3.196591 -0.782664 27 6 0 -2.894204 -2.671784 -1.778942 28 6 0 -2.727582 -1.335112 -2.133232 29 6 0 -1.777199 -0.516339 -1.527813 30 1 0 -1.681824 0.515419 -1.842328 31 7 0 -3.591731 -0.763814 -3.183173 32 8 0 -4.403685 -1.512798 -3.722969 33 8 0 -3.441082 0.422354 -3.465886 34 1 0 -3.649781 -3.267324 -2.274283 35 1 0 -2.185918 -4.233870 -0.483956 36 1 0 -0.483794 -2.810410 0.615720 37 1 0 -0.131071 0.870555 -0.085219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455887 0.000000 3 C 2.500477 1.379134 0.000000 4 N 2.852964 2.400411 1.432737 0.000000 5 C 2.511326 2.726095 2.354878 1.279629 0.000000 6 C 1.544525 2.408457 2.840739 2.478679 1.538777 7 C 2.517253 3.759786 4.268846 3.710963 2.539975 8 O 2.899183 4.244464 4.800551 4.269215 3.212552 9 O 3.591602 4.721300 5.176264 4.536448 3.298929 10 C 4.794107 6.046874 6.540459 5.836379 4.568898 11 C 5.892477 7.040743 7.520690 6.833381 5.584937 12 H 6.809339 8.022794 8.522886 7.802475 6.535798 13 H 6.194498 7.195244 7.497800 6.695267 5.476713 14 H 5.817535 6.930299 7.543108 7.039052 5.850009 15 H 4.764267 6.137713 6.810735 6.262708 5.042515 16 H 5.215160 6.433302 6.759970 5.874570 4.605076 17 H 2.173473 2.724739 3.161523 2.942105 2.139695 18 C 3.847260 4.226297 3.736524 2.397754 1.503128 19 H 4.299174 4.760097 4.387313 3.151667 2.150473 20 H 4.038133 4.675880 4.355384 3.094181 2.145787 21 H 4.607184 4.712210 3.918998 2.487614 2.132182 22 O 3.608613 2.272442 1.215252 2.302480 3.439529 23 H 2.130218 1.012762 2.016452 3.281405 3.730733 24 C 1.522238 2.450831 3.755350 4.297573 3.875433 25 C 2.545594 2.904707 4.161490 4.882989 4.575534 26 C 3.832039 4.257878 5.535699 6.275800 5.911109 27 C 4.340890 5.053552 6.400911 7.057592 6.576705 28 C 3.803846 4.780936 6.121663 6.645003 6.089494 29 C 2.528836 3.652369 4.934787 5.367538 4.821948 30 H 2.748170 3.990798 5.142443 5.409439 4.817595 31 N 4.996487 6.065288 7.380187 7.825101 7.206802 32 O 6.076941 7.072732 8.417648 8.918468 8.299280 33 O 5.083736 6.251287 7.481829 7.801567 7.154725 34 H 5.422556 6.108679 7.456213 8.131918 7.638678 35 H 4.697514 4.911941 6.099152 6.899647 6.604336 36 H 2.740866 2.630833 3.680439 4.475693 4.333842 37 H 1.098238 2.123187 2.945131 3.135973 2.807671 6 7 8 9 10 6 C 0.000000 7 C 1.523657 0.000000 8 O 2.421778 1.213635 0.000000 9 O 2.370649 1.342302 2.262667 0.000000 10 C 3.726213 2.376241 2.690010 1.455456 0.000000 11 C 4.743596 3.639141 4.161160 2.395537 1.515689 12 H 5.718658 4.486940 4.794886 3.351571 2.146443 13 H 4.870569 3.967926 4.653611 2.659404 2.166694 14 H 4.807919 3.878735 4.509667 2.658612 2.162754 15 H 4.009279 2.571246 2.519254 2.077746 1.092133 16 H 4.082433 2.701587 2.766882 2.075350 1.094172 17 H 1.097124 2.141000 3.252271 2.401724 3.847680 18 C 2.611563 2.896197 3.459617 3.311602 4.296373 19 H 2.838993 2.940895 3.727260 2.881843 3.822803 20 H 2.928311 2.715988 2.914082 3.254852 3.949768 21 H 3.522513 3.969070 4.458360 4.383135 5.331301 22 O 4.034704 5.481013 6.002775 6.349923 7.732630 23 H 3.341265 4.606460 4.994546 5.574547 6.862965 24 C 2.547180 3.077872 3.421323 3.872198 4.908432 25 C 3.286730 4.011074 4.606459 4.475313 5.576345 26 C 4.535980 4.992357 5.496791 5.277207 6.161111 27 C 5.115939 5.221442 5.461243 5.543226 6.155656 28 C 4.650970 4.523409 4.489909 5.049525 5.543472 29 C 3.466215 3.425457 3.349097 4.220284 4.894705 30 H 3.617906 3.308843 2.855355 4.268841 4.771967 31 N 5.801141 5.388236 5.081092 5.888040 6.065062 32 O 6.847130 6.440677 6.207501 6.790346 6.885659 33 O 5.866260 5.279986 4.706454 5.912162 5.953445 34 H 6.162251 6.185954 6.393269 6.401430 6.880351 35 H 5.297630 5.851033 6.464166 5.995936 6.900989 36 H 3.277598 4.311473 5.084750 4.702897 5.958213 37 H 2.142797 2.650418 2.554931 3.929836 4.930339 11 12 13 14 15 11 C 0.000000 12 H 1.094748 0.000000 13 H 1.094009 1.774045 0.000000 14 H 1.093838 1.773937 1.775141 0.000000 15 H 2.182620 2.523205 3.090291 2.530385 0.000000 16 H 2.178473 2.519824 2.528124 3.085275 1.767342 17 H 4.541600 5.596733 4.566328 4.431516 4.245199 18 C 5.249194 6.097672 4.965562 5.764186 4.973521 19 H 4.516699 5.390372 4.075693 5.041428 4.673029 20 H 5.089861 5.807053 4.944173 5.729680 4.522205 21 H 6.220110 7.044323 5.832603 6.763871 6.035773 22 O 8.665030 9.684750 8.588665 8.657878 8.020055 23 H 7.842178 8.811152 8.057006 7.646809 6.853123 24 C 5.838466 6.705226 6.319349 5.517650 4.654131 25 C 6.208356 7.128113 6.612828 5.680737 5.417246 26 C 6.614560 7.434249 7.136753 5.912671 5.853344 27 C 6.673518 7.341030 7.376105 5.983556 5.615129 28 C 6.317232 6.920602 7.099876 5.813723 4.869873 29 C 5.901452 6.598110 6.585748 5.590775 4.342017 30 H 5.964773 6.568939 6.686443 5.830925 4.131115 31 N 6.848557 7.252936 7.761945 6.394494 5.191591 32 O 7.478896 7.809841 8.422808 6.904428 5.996452 33 O 6.917407 7.239217 7.856398 6.645565 5.006247 34 H 7.263072 7.840952 8.013577 6.488565 6.278427 35 H 7.173767 8.005404 7.622402 6.375825 6.669710 36 H 6.502854 7.500167 6.737078 5.995169 5.984646 37 H 6.211431 7.027966 6.587946 6.266471 4.778165 16 17 18 19 20 16 H 0.000000 17 H 4.383228 0.000000 18 C 4.024206 3.097777 0.000000 19 H 3.613420 2.989888 1.096393 0.000000 20 H 3.478002 3.637300 1.096972 1.764564 0.000000 21 H 4.974078 3.955381 1.090373 1.790178 1.784014 22 O 7.944919 4.233376 4.690547 5.342037 5.373144 23 H 7.305415 3.579841 5.228070 5.771406 5.647005 24 C 5.576607 2.733502 5.119148 5.364733 5.261469 25 C 6.382703 2.989152 5.858591 5.941080 6.197151 26 C 7.081471 4.177267 7.123027 7.116991 7.401504 27 C 7.073752 4.960918 7.700640 7.728435 7.791401 28 C 6.343751 4.785291 7.136434 7.276726 7.054365 29 C 5.559556 3.818615 5.889329 6.147322 5.788580 30 H 5.265523 4.225904 5.742325 6.106986 5.453408 31 N 6.798642 6.050416 8.125932 8.284002 7.877572 32 O 7.689065 6.972990 9.222379 9.306743 9.007492 33 O 6.522689 6.314631 7.960205 8.210095 7.560123 34 H 7.837234 5.958033 8.731683 8.711104 8.806194 35 H 7.863593 4.768014 7.817128 7.732723 8.196898 36 H 6.723215 2.765117 5.657902 5.708566 6.177616 37 H 5.190520 3.051385 3.959850 4.588734 3.885280 21 22 23 24 25 21 H 0.000000 22 O 4.654807 0.000000 23 H 5.673730 2.453205 0.000000 24 C 5.978095 4.714162 2.644681 0.000000 25 C 6.673428 4.928717 2.897927 1.402444 0.000000 26 C 7.988032 6.237172 4.101662 2.433700 1.395680 27 C 8.637537 7.189406 4.896148 2.818827 2.419233 28 C 8.095208 7.021948 4.724351 2.405834 2.757079 29 C 6.815293 5.910347 3.750569 1.397534 2.413532 30 H 6.656060 6.163145 4.175069 2.167225 3.406444 31 N 9.109176 8.300209 5.998402 3.750256 4.232034 32 O 10.222360 9.295106 6.938647 4.721384 4.925636 33 O 8.923834 8.445047 6.257549 4.118009 4.924232 34 H 9.684333 8.206787 5.896971 3.900544 3.412298 35 H 8.640853 6.673429 4.693579 3.413742 2.152968 36 H 6.363340 4.311779 2.657302 2.153434 1.085841 37 H 4.685012 4.015412 2.649077 2.137053 3.410592 26 27 28 29 30 26 C 0.000000 27 C 1.392975 0.000000 28 C 2.390823 1.392830 0.000000 29 C 2.797716 2.440637 1.392892 0.000000 30 H 3.880191 3.410593 2.145390 1.082840 0.000000 31 N 3.739480 2.469567 1.474961 2.468600 2.661211 32 O 4.111812 2.720483 2.316929 3.565119 3.880593 33 O 4.707949 3.566307 2.318132 2.721356 2.395744 34 H 2.170794 1.082094 2.145644 3.410527 4.285858 35 H 1.085196 2.149132 3.378802 3.882875 4.965383 36 H 2.152683 3.400544 3.842893 3.395643 4.305626 37 H 4.561130 4.801225 3.975071 2.591194 2.370314 31 32 33 34 35 31 N 0.000000 32 O 1.229483 0.000000 33 O 1.228664 2.176582 0.000000 34 H 2.664022 2.396962 3.882936 0.000000 35 H 4.615557 4.776393 5.669900 2.506467 0.000000 36 H 5.317839 5.989455 5.987973 4.310958 2.476439 37 H 4.923885 6.096624 4.752469 5.856224 5.516932 36 37 36 H 0.000000 37 H 3.763673 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.797557 -1.069363 -0.387420 2 7 0 -1.543491 -2.264660 -0.020737 3 6 0 -2.915527 -2.369808 -0.112772 4 7 0 -3.648820 -1.166876 -0.373489 5 6 0 -3.078818 -0.025878 -0.270179 6 6 0 -1.604542 0.137706 0.139191 7 6 0 -1.006897 1.439162 -0.380967 8 8 0 -0.599300 1.594843 -1.513459 9 8 0 -0.991693 2.387004 0.569369 10 6 0 -0.441477 3.677499 0.181766 11 6 0 -0.307063 4.510862 1.440636 12 1 0 0.103096 5.493817 1.187572 13 1 0 -1.277545 4.657737 1.923801 14 1 0 0.367057 4.031338 2.156247 15 1 0 0.516400 3.509562 -0.315250 16 1 0 -1.121233 4.133376 -0.544401 17 1 0 -1.569246 0.152995 1.235640 18 6 0 -3.891030 1.214159 -0.519203 19 1 0 -3.822218 1.899498 0.333822 20 1 0 -3.506869 1.750057 -1.395891 21 1 0 -4.932168 0.940193 -0.692082 22 8 0 -3.496097 -3.424993 0.049588 23 1 0 -1.059416 -3.154103 -0.036537 24 6 0 0.611941 -1.116560 0.185552 25 6 0 0.846920 -1.589142 1.484898 26 6 0 2.136914 -1.608519 2.017308 27 6 0 3.216343 -1.153940 1.263271 28 6 0 2.969716 -0.687227 -0.025654 29 6 0 1.691054 -0.662311 -0.577517 30 1 0 1.549437 -0.284316 -1.582308 31 7 0 4.103290 -0.207092 -0.838053 32 8 0 5.218225 -0.212033 -0.319860 33 8 0 3.865706 0.181499 -1.979178 34 1 0 4.228051 -1.158557 1.647136 35 1 0 2.301433 -1.981834 3.022902 36 1 0 0.012795 -1.952835 2.077363 37 1 0 -0.721011 -0.956929 -1.477202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3472949 0.2020167 0.1492266 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1813.5228062051 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.23D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999886 0.011744 0.001892 -0.009266 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82062997 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0091 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 -0.000676118 -0.000639813 -0.000363467 2 7 -0.001159169 0.000694779 -0.000121382 3 6 0.004617829 -0.001211363 -0.001386348 4 7 -0.002863001 -0.000187419 0.001223686 5 6 0.000170589 -0.000330908 0.000381380 6 6 0.000743098 0.000713045 -0.000893734 7 6 -0.000876696 -0.000314157 0.000249143 8 8 0.000268046 0.000425724 0.000054825 9 8 0.000083143 -0.000318030 -0.000741065 10 6 0.000708748 -0.000334239 0.001161683 11 6 -0.000168184 0.000226669 -0.000130445 12 1 0.000067720 0.000046563 -0.000309071 13 1 0.000314887 0.000023323 0.000246109 14 1 -0.000258629 -0.000362686 0.000006935 15 1 -0.000608878 -0.000064341 -0.000336659 16 1 0.000073047 0.000503248 -0.000147162 17 1 0.000198004 -0.000242675 -0.000073731 18 6 -0.000280990 0.000077859 0.000283834 19 1 0.000251135 -0.000276289 -0.000227938 20 1 -0.000060689 0.000138177 -0.000326809 21 1 0.000293321 0.000078944 0.000212634 22 8 -0.000858331 0.000949038 0.000472367 23 1 -0.000085852 0.000175589 0.000025805 24 6 0.000254899 0.000012440 0.000283770 25 6 -0.000254082 -0.000241370 -0.000168980 26 6 0.000145012 0.000224696 0.000064694 27 6 -0.000147930 0.000418544 -0.000177073 28 6 0.000025480 -0.000178818 0.000589472 29 6 0.000060848 0.000007426 0.000121309 30 1 -0.000046522 0.000459526 -0.000218091 31 7 0.001266314 -0.000563803 -0.000909370 32 8 -0.001225138 -0.001455863 0.000184937 33 8 0.000435184 0.001737486 0.000617421 34 1 -0.000417344 -0.000282916 -0.000284936 35 1 -0.000091118 -0.000412421 0.000031979 36 1 0.000168586 -0.000064409 0.000203593 37 1 -0.000067220 0.000568442 0.000400682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004617829 RMS 0.000732241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002661740 RMS 0.000383050 Search for a local minimum. Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.39D-04 DEPred=-2.26D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.6971D+00 7.9290D-01 Trust test= 6.16D-01 RLast= 2.64D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00273 0.00306 0.00423 0.00569 0.00641 Eigenvalues --- 0.00643 0.01129 0.01398 0.01488 0.01731 Eigenvalues --- 0.01884 0.02126 0.02182 0.02680 0.02787 Eigenvalues --- 0.02800 0.02818 0.02836 0.02845 0.02850 Eigenvalues --- 0.02857 0.03911 0.04497 0.04676 0.04940 Eigenvalues --- 0.05273 0.05334 0.05379 0.05465 0.05649 Eigenvalues --- 0.06010 0.06333 0.06841 0.07294 0.07405 Eigenvalues --- 0.11167 0.11510 0.12383 0.13622 0.14873 Eigenvalues --- 0.15662 0.15959 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16040 0.16194 Eigenvalues --- 0.16206 0.19064 0.20730 0.21879 0.21994 Eigenvalues --- 0.23303 0.23461 0.24703 0.24756 0.24958 Eigenvalues --- 0.24992 0.24999 0.25035 0.25086 0.25180 Eigenvalues --- 0.25357 0.27465 0.28834 0.29357 0.30056 Eigenvalues --- 0.30225 0.30939 0.31337 0.31764 0.31799 Eigenvalues --- 0.31919 0.31958 0.32020 0.32058 0.32145 Eigenvalues --- 0.32192 0.32243 0.32517 0.33273 0.33292 Eigenvalues --- 0.33343 0.33671 0.34931 0.38973 0.40761 Eigenvalues --- 0.44796 0.48789 0.50271 0.50318 0.50819 Eigenvalues --- 0.53104 0.55829 0.56342 0.56580 0.56979 Eigenvalues --- 0.75196 0.94469 0.95860 1.00101 1.03008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.58092803D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77018 0.34225 -0.11244 Iteration 1 RMS(Cart)= 0.01533072 RMS(Int)= 0.00006681 Iteration 2 RMS(Cart)= 0.00009074 RMS(Int)= 0.00003199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75123 -0.00005 0.00002 0.00036 0.00035 2.75158 R2 2.91873 0.00068 -0.00113 0.00410 0.00292 2.92165 R3 2.87661 -0.00007 0.00003 -0.00000 0.00003 2.87665 R4 2.07537 0.00048 -0.00010 0.00108 0.00098 2.07635 R5 2.60619 0.00083 -0.00054 0.00192 0.00142 2.60760 R6 1.91384 0.00006 -0.00002 0.00005 0.00003 1.91387 R7 2.70748 -0.00266 0.00078 -0.00617 -0.00534 2.70215 R8 2.29649 0.00042 -0.00009 0.00086 0.00076 2.29725 R9 2.41815 0.00026 -0.00022 0.00040 0.00020 2.41835 R10 2.90787 0.00026 -0.00053 0.00138 0.00082 2.90869 R11 2.84050 0.00020 0.00020 0.00007 0.00026 2.84076 R12 2.87929 -0.00012 0.00042 -0.00094 -0.00053 2.87876 R13 2.07326 0.00027 0.00000 0.00060 0.00060 2.07386 R14 2.29344 0.00023 0.00007 -0.00012 -0.00005 2.29339 R15 2.53658 0.00043 -0.00007 0.00099 0.00092 2.53750 R16 2.75041 -0.00046 0.00041 -0.00213 -0.00172 2.74869 R17 2.86424 0.00012 -0.00010 0.00063 0.00054 2.86478 R18 2.06383 0.00065 -0.00022 0.00166 0.00144 2.06527 R19 2.06769 0.00046 -0.00012 0.00117 0.00105 2.06874 R20 2.06877 0.00032 -0.00009 0.00078 0.00069 2.06947 R21 2.06738 0.00037 0.00002 0.00073 0.00074 2.06812 R22 2.06705 0.00044 -0.00009 0.00103 0.00094 2.06800 R23 2.07188 0.00043 -0.00014 0.00107 0.00092 2.07280 R24 2.07298 0.00033 0.00017 0.00036 0.00052 2.07350 R25 2.06051 0.00036 -0.00013 0.00093 0.00080 2.06131 R26 2.65023 0.00053 -0.00033 0.00093 0.00061 2.65084 R27 2.64096 -0.00009 -0.00008 -0.00015 -0.00023 2.64073 R28 2.63745 0.00027 -0.00021 0.00051 0.00030 2.63775 R29 2.05194 0.00027 0.00003 0.00050 0.00053 2.05247 R30 2.63234 0.00022 -0.00030 0.00065 0.00035 2.63269 R31 2.05072 0.00041 -0.00007 0.00091 0.00084 2.05156 R32 2.63207 -0.00021 -0.00024 -0.00011 -0.00035 2.63172 R33 2.04486 0.00058 -0.00003 0.00118 0.00115 2.04601 R34 2.63219 -0.00002 -0.00029 0.00022 -0.00007 2.63212 R35 2.78727 -0.00031 -0.00120 0.00168 0.00048 2.78775 R36 2.04627 0.00050 0.00004 0.00097 0.00101 2.04728 R37 2.32339 0.00161 -0.00012 0.00123 0.00111 2.32449 R38 2.32184 0.00159 -0.00004 0.00110 0.00106 2.32290 A1 1.86300 0.00004 0.00061 0.00306 0.00350 1.86650 A2 1.93281 -0.00002 0.00080 -0.00132 -0.00046 1.93234 A3 1.94947 -0.00030 0.00133 -0.00632 -0.00496 1.94451 A4 1.96025 0.00016 -0.00146 0.00231 0.00092 1.96117 A5 1.86998 -0.00010 -0.00059 -0.00011 -0.00065 1.86932 A6 1.88824 0.00020 -0.00072 0.00226 0.00151 1.88975 A7 2.15977 -0.00014 0.00152 -0.00091 0.00046 2.16023 A8 2.06260 -0.00004 -0.00006 -0.00027 -0.00032 2.06228 A9 1.99053 0.00016 -0.00001 -0.00018 -0.00019 1.99034 A10 2.04576 0.00017 -0.00023 0.00112 0.00088 2.04664 A11 2.13242 -0.00056 0.00087 -0.00321 -0.00231 2.13011 A12 2.10461 0.00042 -0.00054 0.00232 0.00181 2.10642 A13 2.10130 0.00050 -0.00071 0.00269 0.00193 2.10323 A14 2.14485 0.00001 0.00018 0.00058 0.00064 2.14549 A15 2.07319 0.00002 0.00010 -0.00058 -0.00043 2.07276 A16 2.06471 -0.00003 -0.00026 0.00017 -0.00004 2.06466 A17 1.90370 -0.00045 0.00090 0.00033 0.00107 1.90478 A18 1.92432 0.00003 -0.00128 0.00065 -0.00054 1.92378 A19 1.91222 0.00017 0.00074 -0.00045 0.00030 1.91251 A20 1.95604 0.00034 0.00034 -0.00063 -0.00024 1.95580 A21 1.87358 -0.00003 -0.00037 -0.00051 -0.00085 1.87273 A22 1.89300 -0.00006 -0.00026 0.00056 0.00026 1.89326 A23 2.16502 -0.00013 -0.00005 -0.00015 -0.00018 2.16484 A24 1.94539 0.00013 -0.00035 0.00068 0.00035 1.94574 A25 2.17277 -0.00001 0.00032 -0.00053 -0.00019 2.17258 A26 2.02844 -0.00012 0.00014 -0.00032 -0.00018 2.02826 A27 1.87533 0.00005 -0.00029 0.00108 0.00079 1.87611 A28 1.89275 0.00002 -0.00015 0.00062 0.00047 1.89321 A29 1.88736 0.00005 -0.00035 0.00146 0.00111 1.88847 A30 1.96573 -0.00014 0.00042 -0.00208 -0.00166 1.96407 A31 1.95760 0.00002 -0.00008 0.00003 -0.00005 1.95755 A32 1.88275 0.00000 0.00042 -0.00093 -0.00051 1.88224 A33 1.91231 0.00007 -0.00005 0.00032 0.00028 1.91258 A34 1.94117 -0.00025 0.00025 -0.00134 -0.00109 1.94008 A35 1.93584 0.00008 -0.00004 0.00052 0.00048 1.93632 A36 1.89010 0.00006 -0.00008 0.00015 0.00007 1.89017 A37 1.89015 -0.00003 -0.00011 0.00019 0.00008 1.89023 A38 1.89296 0.00007 0.00001 0.00019 0.00020 1.89316 A39 1.93143 0.00005 0.00022 -0.00046 -0.00024 1.93119 A40 1.92430 0.00002 0.00033 0.00012 0.00045 1.92475 A41 1.91233 0.00009 -0.00029 0.00083 0.00054 1.91287 A42 1.86967 -0.00010 0.00007 -0.00060 -0.00053 1.86913 A43 1.91808 -0.00010 0.00004 -0.00075 -0.00071 1.91737 A44 1.90755 0.00003 -0.00036 0.00085 0.00049 1.90804 A45 2.11101 0.00044 0.00001 0.00115 0.00115 2.11216 A46 2.09367 -0.00034 0.00002 -0.00100 -0.00098 2.09269 A47 2.07833 -0.00009 -0.00004 -0.00013 -0.00017 2.07816 A48 2.10943 0.00006 0.00010 0.00008 0.00018 2.10961 A49 2.08251 -0.00007 -0.00001 -0.00011 -0.00012 2.08239 A50 2.09119 0.00001 -0.00009 0.00003 -0.00006 2.09114 A51 2.10042 -0.00008 0.00002 -0.00010 -0.00008 2.10034 A52 2.09253 0.00013 -0.00014 0.00066 0.00052 2.09305 A53 2.09023 -0.00006 0.00013 -0.00057 -0.00044 2.08979 A54 2.06357 -0.00025 -0.00016 -0.00039 -0.00055 2.06302 A55 2.13068 0.00017 0.00019 -0.00014 0.00005 2.13073 A56 2.08893 0.00008 -0.00003 0.00052 0.00050 2.08943 A57 2.13552 0.00055 0.00025 0.00069 0.00094 2.13646 A58 2.07453 -0.00030 -0.00020 -0.00030 -0.00050 2.07402 A59 2.07313 -0.00025 -0.00005 -0.00039 -0.00044 2.07269 A60 2.07909 -0.00019 -0.00016 -0.00016 -0.00032 2.07877 A61 2.11663 0.00021 0.00007 0.00034 0.00042 2.11705 A62 2.08742 -0.00002 0.00009 -0.00019 -0.00010 2.08732 A63 2.05273 -0.00060 -0.00131 0.00059 -0.00074 2.05199 A64 2.05544 -0.00069 -0.00118 0.00027 -0.00093 2.05451 A65 2.17495 0.00131 0.00252 -0.00078 0.00172 2.17667 D1 0.72221 -0.00034 -0.00635 -0.00415 -0.01057 0.71164 D2 -2.83745 -0.00035 -0.00268 -0.00805 -0.01076 -2.84821 D3 2.86093 -0.00012 -0.00728 -0.00015 -0.00746 2.85347 D4 -0.69873 -0.00014 -0.00361 -0.00404 -0.00765 -0.70638 D5 -1.31640 -0.00008 -0.00675 -0.00245 -0.00920 -1.32559 D6 1.40712 -0.00010 -0.00308 -0.00635 -0.00939 1.39774 D7 -0.83820 0.00034 0.00171 0.00864 0.01039 -0.82781 D8 -2.99307 0.00019 0.00154 0.00878 0.01033 -2.98274 D9 1.20800 0.00014 0.00220 0.00796 0.01016 1.21815 D10 -2.95962 0.00023 0.00120 0.00683 0.00805 -2.95157 D11 1.16869 0.00009 0.00103 0.00697 0.00800 1.17669 D12 -0.91343 0.00004 0.00168 0.00616 0.00782 -0.90561 D13 1.25248 -0.00004 0.00328 0.00280 0.00609 1.25857 D14 -0.90239 -0.00018 0.00310 0.00294 0.00603 -0.89636 D15 -2.98451 -0.00023 0.00376 0.00212 0.00586 -2.97866 D16 -0.71365 -0.00011 0.00524 -0.00688 -0.00158 -0.71523 D17 2.44821 -0.00011 0.00595 -0.00762 -0.00161 2.44660 D18 1.36738 0.00004 0.00559 -0.00236 0.00317 1.37055 D19 -1.75395 0.00004 0.00630 -0.00310 0.00314 -1.75081 D20 -2.85550 0.00014 0.00356 0.00032 0.00388 -2.85162 D21 0.30636 0.00014 0.00427 -0.00042 0.00385 0.31021 D22 -0.18418 0.00047 0.00858 -0.00051 0.00809 -0.17609 D23 2.98753 -0.00082 -0.00681 -0.00940 -0.01615 2.97138 D24 -2.92308 0.00052 0.00507 0.00325 0.00831 -2.91477 D25 0.24863 -0.00077 -0.01032 -0.00563 -0.01593 0.23271 D26 -0.22403 -0.00044 -0.00608 0.00021 -0.00583 -0.22986 D27 2.88794 0.00081 0.00905 0.00885 0.01799 2.90593 D28 -0.00653 0.00021 0.00201 0.00504 0.00706 0.00053 D29 -3.11577 0.00010 0.00156 -0.00129 0.00025 -3.11552 D30 0.56774 -0.00017 0.00029 -0.01030 -0.01008 0.55766 D31 2.70364 -0.00023 -0.00049 -0.00966 -0.01018 2.69347 D32 -1.50277 -0.00012 -0.00087 -0.00966 -0.01054 -1.51331 D33 -2.60605 -0.00007 0.00075 -0.00401 -0.00331 -2.60936 D34 -0.47015 -0.00012 -0.00004 -0.00337 -0.00341 -0.47356 D35 1.60662 -0.00001 -0.00042 -0.00337 -0.00377 1.60285 D36 2.19341 0.00003 0.00072 -0.00231 -0.00159 2.19182 D37 -2.02448 -0.00005 0.00114 -0.00327 -0.00212 -2.02661 D38 0.07565 0.00006 0.00072 -0.00162 -0.00090 0.07475 D39 -0.91733 -0.00007 0.00027 -0.00836 -0.00809 -0.92542 D40 1.14796 -0.00014 0.00070 -0.00931 -0.00862 1.13934 D41 -3.03509 -0.00004 0.00027 -0.00766 -0.00740 -3.04248 D42 0.71452 0.00004 0.00081 0.00148 0.00224 0.71676 D43 -2.42900 -0.00041 -0.00564 0.00226 -0.00343 -2.43243 D44 -1.40961 0.00036 0.00033 0.00103 0.00142 -1.40820 D45 1.73005 -0.00009 -0.00611 0.00181 -0.00425 1.72581 D46 2.80828 0.00023 0.00078 0.00167 0.00244 2.81072 D47 -0.33524 -0.00022 -0.00567 0.00245 -0.00322 -0.33846 D48 -3.14028 0.00022 0.00351 -0.00017 0.00333 -3.13695 D49 -0.00062 -0.00023 -0.00298 0.00062 -0.00236 -0.00298 D50 -2.98094 -0.00024 0.00737 -0.02155 -0.01418 -2.99512 D51 -0.85156 -0.00037 0.00761 -0.02305 -0.01544 -0.86700 D52 1.18570 -0.00032 0.00783 -0.02303 -0.01520 1.17050 D53 -3.13912 -0.00000 -0.00006 0.00331 0.00325 -3.13586 D54 -1.05004 -0.00003 -0.00003 0.00285 0.00282 -1.04721 D55 1.05828 -0.00005 0.00013 0.00254 0.00267 1.06095 D56 1.06078 0.00002 0.00007 0.00307 0.00315 1.06393 D57 -3.13333 -0.00001 0.00010 0.00262 0.00272 -3.13061 D58 -1.02501 -0.00003 0.00026 0.00230 0.00257 -1.02245 D59 -1.06724 0.00011 -0.00072 0.00580 0.00508 -1.06216 D60 1.02184 0.00008 -0.00069 0.00535 0.00465 1.02650 D61 3.13016 0.00005 -0.00053 0.00503 0.00450 3.13466 D62 -3.12077 -0.00001 0.00040 -0.00089 -0.00049 -3.12126 D63 0.03135 0.00000 0.00036 -0.00069 -0.00033 0.03102 D64 0.00073 -0.00002 -0.00030 -0.00017 -0.00047 0.00026 D65 -3.13034 -0.00001 -0.00034 0.00004 -0.00031 -3.13064 D66 3.11819 0.00000 -0.00047 0.00075 0.00028 3.11847 D67 -0.01318 0.00001 -0.00082 0.00128 0.00046 -0.01272 D68 -0.00352 -0.00000 0.00023 0.00001 0.00024 -0.00328 D69 -3.13489 0.00001 -0.00012 0.00053 0.00041 -3.13447 D70 0.00218 0.00001 0.00016 0.00002 0.00017 0.00236 D71 -3.13665 -0.00000 0.00001 -0.00005 -0.00003 -3.13668 D72 3.13320 -0.00000 0.00020 -0.00019 0.00001 3.13321 D73 -0.00563 -0.00002 0.00006 -0.00025 -0.00019 -0.00583 D74 -0.00219 0.00002 0.00006 0.00029 0.00034 -0.00185 D75 -3.13893 -0.00001 0.00005 -0.00033 -0.00028 -3.13921 D76 3.13664 0.00003 0.00020 0.00035 0.00055 3.13719 D77 -0.00010 0.00000 0.00020 -0.00026 -0.00007 -0.00017 D78 -0.00069 -0.00004 -0.00012 -0.00046 -0.00059 -0.00127 D79 -3.13783 -0.00003 -0.00028 -0.00017 -0.00045 -3.13828 D80 3.13617 -0.00002 -0.00012 0.00014 0.00002 3.13619 D81 -0.00097 0.00000 -0.00027 0.00043 0.00016 -0.00081 D82 0.00357 0.00004 -0.00002 0.00031 0.00029 0.00387 D83 3.13511 0.00002 0.00033 -0.00020 0.00013 3.13524 D84 3.14072 0.00002 0.00013 0.00002 0.00015 3.14087 D85 -0.01093 0.00001 0.00048 -0.00049 -0.00001 -0.01094 D86 -0.03064 0.00062 0.00132 0.00403 0.00535 -0.02529 D87 3.12305 -0.00058 0.00194 -0.00179 0.00015 3.12320 D88 3.11524 0.00063 0.00118 0.00431 0.00549 3.12072 D89 -0.01425 -0.00057 0.00179 -0.00151 0.00028 -0.01398 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.055574 0.001800 NO RMS Displacement 0.015333 0.001200 NO Predicted change in Energy=-7.883202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108195 -0.182582 0.118189 2 7 0 0.181833 -0.436713 1.550020 3 6 0 1.246432 -0.058770 2.342399 4 7 0 2.420304 0.417150 1.678940 5 6 0 2.565938 0.252320 0.418247 6 6 0 1.516452 -0.451984 -0.460224 7 6 0 1.585804 0.004899 -1.911818 8 8 0 1.089324 1.032330 -2.325025 9 8 0 2.271490 -0.866335 -2.669355 10 6 0 2.406255 -0.526328 -4.077168 11 6 0 3.018634 -1.722796 -4.778334 12 1 0 3.141179 -1.500810 -5.843689 13 1 0 4.001729 -1.963945 -4.362293 14 1 0 2.376100 -2.603441 -4.682487 15 1 0 1.417825 -0.272393 -4.468248 16 1 0 3.036904 0.365124 -4.154795 17 1 0 1.729356 -1.527957 -0.423727 18 6 0 3.830623 0.737901 -0.233363 19 1 0 4.313971 -0.073001 -0.791896 20 1 0 3.605883 1.535550 -0.952533 21 1 0 4.511331 1.120086 0.528480 22 8 0 1.204324 -0.128122 3.555344 23 1 0 -0.684925 -0.565876 2.057725 24 6 0 -0.960036 -1.052874 -0.528911 25 6 0 -1.122684 -2.395220 -0.155542 26 6 0 -2.087147 -3.197172 -0.767955 27 6 0 -2.905738 -2.674747 -1.766893 28 6 0 -2.733452 -1.340915 -2.128385 29 6 0 -1.780087 -0.521902 -1.528082 30 1 0 -1.681179 0.508105 -1.849019 31 7 0 -3.595673 -0.772204 -3.181666 32 8 0 -4.414703 -1.520692 -3.712724 33 8 0 -3.439421 0.412298 -3.470695 34 1 0 -3.664044 -3.270544 -2.259074 35 1 0 -2.202870 -4.232885 -0.463786 36 1 0 -0.494381 -2.809135 0.627764 37 1 0 -0.131184 0.869234 -0.090734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456072 0.000000 3 C 2.501605 1.379883 0.000000 4 N 2.853326 2.399262 1.429914 0.000000 5 C 2.513897 2.727570 2.353771 1.279737 0.000000 6 C 1.546068 2.412991 2.842926 2.479589 1.539213 7 C 2.517817 3.761712 4.268207 3.709432 2.539898 8 O 2.899642 4.242358 4.795835 4.263999 3.211595 9 O 3.594129 4.728041 5.178860 4.536204 3.297176 10 C 4.795859 6.051556 6.540233 5.832935 4.565144 11 C 5.900750 7.053334 7.524263 6.828891 5.577676 12 H 6.817676 8.034736 8.525350 7.796678 6.528109 13 H 6.197385 7.202742 7.494949 6.683339 5.461400 14 H 5.835275 6.953680 7.556489 7.042277 5.848837 15 H 4.770598 6.146075 6.816152 6.266447 5.046912 16 H 5.209194 6.429563 6.752704 5.866461 4.598613 17 H 2.175285 2.735200 3.169098 2.946533 2.139667 18 C 3.850629 4.227747 3.734605 2.397662 1.503266 19 H 4.304511 4.763552 4.385637 3.151389 2.150790 20 H 4.041317 4.677255 4.354933 3.095330 2.146439 21 H 4.610086 4.712932 3.916577 2.487986 2.133008 22 O 3.608116 2.272012 1.215655 2.301482 3.440946 23 H 2.130201 1.012777 2.017012 3.279065 3.731682 24 C 1.522256 2.450607 3.755152 4.296775 3.877258 25 C 2.546715 2.906278 4.160700 4.881343 4.576531 26 C 3.833083 4.259273 5.535036 6.274371 5.912467 27 C 4.341453 5.054087 6.400792 7.056934 6.578890 28 C 3.803129 4.779868 6.121380 6.644375 6.091574 29 C 2.528034 3.651178 4.935072 5.367504 4.824475 30 H 2.747511 3.989606 5.143952 5.410816 4.821195 31 N 4.995532 6.063906 7.380398 7.825090 7.209333 32 O 6.076433 7.071042 8.417255 8.918666 8.302882 33 O 5.081294 6.248350 7.481390 7.800971 7.156382 34 H 5.423714 6.109874 7.456663 8.131810 7.641420 35 H 4.699433 4.914585 6.098819 6.898394 6.605799 36 H 2.742543 2.633668 3.678983 4.473173 4.333816 37 H 1.098758 2.120271 2.946040 3.137868 2.813204 6 7 8 9 10 6 C 0.000000 7 C 1.523377 0.000000 8 O 2.421386 1.213609 0.000000 9 O 2.371082 1.342787 2.262965 0.000000 10 C 3.725528 2.375728 2.689559 1.454546 0.000000 11 C 4.745270 3.640721 4.163134 2.395734 1.515974 12 H 5.720269 4.488426 4.796656 3.351912 2.147167 13 H 4.867111 3.964577 4.648680 2.657915 2.166466 14 H 4.816146 3.886465 4.520205 2.661049 2.163728 15 H 4.013258 2.576906 2.530538 2.077866 1.092896 16 H 4.077903 2.695626 2.754321 2.075784 1.094728 17 H 1.097441 2.141184 3.252636 2.403019 3.848258 18 C 2.612025 2.897191 3.460701 3.307344 4.289747 19 H 2.842489 2.950117 3.737725 2.885474 3.825950 20 H 2.925471 2.709952 2.910332 3.239928 3.931131 21 H 3.523952 3.969560 4.456493 4.380514 5.324849 22 O 4.040680 5.482069 5.994882 6.358512 7.736824 23 H 3.346506 4.608608 4.991065 5.583543 6.869780 24 C 2.549270 3.084252 3.431323 3.880600 4.919277 25 C 3.291510 4.022559 4.620361 4.491900 5.596903 26 C 4.540560 5.005222 5.513903 5.295832 6.186676 27 C 5.118967 5.232156 5.478545 5.557741 6.178216 28 C 4.651306 4.529248 4.503841 5.056414 5.556789 29 C 3.465888 3.428410 3.359208 4.223319 4.901359 30 H 3.615988 3.306106 2.859560 4.264462 4.768839 31 N 5.800225 5.391113 5.093072 5.890240 6.073345 32 O 6.848321 6.448005 6.223982 6.798675 6.902685 33 O 5.862644 5.277211 4.712381 5.906908 5.951535 34 H 6.165848 6.197581 6.411988 6.417096 6.905413 35 H 5.303639 5.865974 6.482688 6.018147 6.931026 36 H 3.283798 4.323821 5.097444 4.721812 5.980074 37 H 2.144025 2.647918 2.551137 3.928656 4.927256 11 12 13 14 15 11 C 0.000000 12 H 1.095115 0.000000 13 H 1.094403 1.774704 0.000000 14 H 1.094337 1.774692 1.775992 0.000000 15 H 2.182295 2.524044 3.090167 2.529422 0.000000 16 H 2.179116 2.518919 2.529527 3.086665 1.768077 17 H 4.545636 5.600891 4.567940 4.439818 4.246368 18 C 5.231741 6.079714 4.937339 5.751078 4.977604 19 H 4.504598 5.379098 4.052271 5.029430 4.684334 20 H 5.059490 5.775712 4.902002 5.705802 4.518463 21 H 6.202612 7.025024 5.804361 6.751151 6.039542 22 O 8.676687 9.694199 8.595621 8.681135 8.027728 23 H 7.860441 8.828677 8.070686 7.678021 6.862654 24 C 5.859710 6.728111 6.335927 5.548536 4.667092 25 C 6.242826 7.164881 6.643972 5.725214 5.436912 26 C 6.657772 7.481719 7.177362 5.966293 5.876337 27 C 6.713656 7.386718 7.413126 6.033539 5.635763 28 C 6.344648 6.952722 7.123284 5.850208 4.883626 29 C 5.918954 6.618277 6.598609 5.617559 4.351261 30 H 5.970432 6.576342 6.687528 5.845663 4.131993 31 N 6.870374 7.280275 7.780401 6.424015 5.200026 32 O 7.512049 7.850654 8.453091 6.944624 6.012275 33 O 6.926401 7.252268 7.862073 6.662088 5.005673 34 H 7.307557 7.892559 8.055731 6.542270 6.300378 35 H 7.223571 8.060177 7.670951 6.435797 6.695569 36 H 6.538142 7.537156 6.769788 6.039928 6.005075 37 H 6.213982 7.030076 6.584383 6.279343 4.781775 16 17 18 19 20 16 H 0.000000 17 H 4.383412 0.000000 18 C 4.018280 3.096073 0.000000 19 H 3.623802 2.988759 1.096881 0.000000 20 H 3.456605 3.631262 1.097250 1.764832 0.000000 21 H 4.967592 3.957046 1.090796 1.790475 1.784894 22 O 7.940269 4.250670 4.690601 5.345225 5.371800 23 H 7.301656 3.593321 5.228680 5.775139 5.647006 24 C 5.579720 2.733055 5.122951 5.370704 5.265644 25 C 6.396537 2.993025 5.861548 5.945996 6.200443 26 C 7.100460 4.179768 7.126751 7.122873 7.405627 27 C 7.089280 4.960173 7.705610 7.735884 7.796858 28 C 6.349324 4.780952 7.141405 7.284228 7.060018 29 C 5.557863 3.814176 5.894359 6.154757 5.794225 30 H 5.253318 4.220042 5.748313 6.115310 5.460069 31 N 6.799380 6.044280 8.131591 8.292307 7.883982 32 O 7.699232 6.969004 9.229983 9.317553 9.016046 33 O 6.512527 6.305938 7.964915 8.217455 7.565656 34 H 7.855860 5.957673 8.737343 8.719267 8.812346 35 H 7.887994 4.772907 7.820795 7.738314 8.200935 36 H 6.739344 2.773455 5.659387 5.711577 6.179465 37 H 5.177596 3.052706 3.966548 4.597699 3.892601 21 22 23 24 25 21 H 0.000000 22 O 4.653624 0.000000 23 H 5.672930 2.450256 0.000000 24 C 5.981278 4.713890 2.646421 0.000000 25 C 6.675881 4.932076 2.904597 1.402765 0.000000 26 C 7.991206 6.240494 4.107848 2.434242 1.395838 27 C 8.641899 7.190557 4.899699 2.819367 2.419477 28 C 8.099528 7.020095 4.724476 2.405471 2.756491 29 C 6.819642 5.907876 3.749577 1.397412 2.413579 30 H 6.661397 6.159387 4.172362 2.167807 3.407209 31 N 9.114245 8.297115 5.997187 3.749996 4.231699 32 O 10.229155 9.291799 6.936931 4.721255 4.925011 33 O 8.927981 8.439292 6.253599 4.116816 4.923379 34 H 9.689420 8.208732 5.901283 3.901690 3.413144 35 H 8.644038 6.679181 4.702035 3.414872 2.153794 36 H 6.364416 4.317888 2.667078 2.153876 1.086121 37 H 4.690341 4.009013 2.642356 2.138573 3.412321 26 27 28 29 30 26 C 0.000000 27 C 1.393161 0.000000 28 C 2.390433 1.392648 0.000000 29 C 2.798062 2.441078 1.392857 0.000000 30 H 3.881055 3.411281 2.145740 1.083373 0.000000 31 N 3.739268 2.469264 1.475214 2.468470 2.660907 32 O 4.110933 2.719389 2.317122 3.565311 3.880924 33 O 4.707624 3.566176 2.318177 2.720269 2.393832 34 H 2.171503 1.082703 2.146287 3.411550 4.286967 35 H 1.085639 2.149396 3.378742 3.883667 4.966691 36 H 2.153022 3.401041 3.842586 3.395901 4.306625 37 H 4.562903 4.802860 3.976001 2.592318 2.371596 31 32 33 34 35 31 N 0.000000 32 O 1.230068 0.000000 33 O 1.229227 2.178578 0.000000 34 H 2.664123 2.395531 3.883530 0.000000 35 H 4.615527 4.775332 5.669946 2.506829 0.000000 36 H 5.317786 5.989060 5.987341 4.312018 2.477394 37 H 4.924517 6.097467 4.751564 5.858376 5.519300 36 37 36 H 0.000000 37 H 3.765441 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.788500 -1.071533 -0.386701 2 7 0 -1.528036 -2.274042 -0.030045 3 6 0 -2.900936 -2.383692 -0.114897 4 7 0 -3.639482 -1.185316 -0.366090 5 6 0 -3.077639 -0.040801 -0.255886 6 6 0 -1.601432 0.131509 0.144485 7 6 0 -1.014975 1.436069 -0.379794 8 8 0 -0.616769 1.593934 -1.515293 9 8 0 -1.004156 2.386595 0.568605 10 6 0 -0.468761 3.680547 0.175229 11 6 0 -0.354556 4.526425 1.428077 12 1 0 0.041295 5.514145 1.169257 13 1 0 -1.330810 4.661402 1.903919 14 1 0 0.323019 4.063577 2.152119 15 1 0 0.496313 3.522199 -0.312603 16 1 0 -1.148189 4.122314 -0.560738 17 1 0 -1.560450 0.147653 1.241042 18 6 0 -3.899751 1.194637 -0.495956 19 1 0 -3.836314 1.874344 0.362602 20 1 0 -3.519683 1.740773 -1.368448 21 1 0 -4.939327 0.914168 -0.670464 22 8 0 -3.472762 -3.447640 0.022384 23 1 0 -1.040679 -3.161348 -0.059846 24 6 0 0.621082 -1.116474 0.186293 25 6 0 0.859512 -1.596970 1.482450 26 6 0 2.150173 -1.614362 2.013728 27 6 0 3.227022 -1.149651 1.261840 28 6 0 2.976374 -0.674862 -0.023158 29 6 0 1.697384 -0.651821 -0.574253 30 1 0 1.553586 -0.266945 -1.576695 31 7 0 4.107130 -0.183377 -0.833152 32 8 0 5.223629 -0.192625 -0.317001 33 8 0 3.865436 0.212541 -1.971497 34 1 0 4.239643 -1.152189 1.645032 35 1 0 2.317779 -1.993851 3.016977 36 1 0 0.027325 -1.968593 2.073229 37 1 0 -0.713782 -0.955066 -1.476711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3463329 0.2020797 0.1488991 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.7856989441 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.23D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000626 0.000091 -0.002948 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82071721 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0091 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 -0.000375463 -0.000129795 0.000035297 2 7 0.000037778 -0.000402254 -0.000273149 3 6 0.001323096 0.001437292 -0.000560262 4 7 -0.001087260 -0.001106646 0.000639675 5 6 -0.000220145 0.000414205 0.000221089 6 6 0.000236535 0.000006094 -0.000017467 7 6 -0.000226880 -0.000057578 0.000069409 8 8 0.000068175 0.000175876 -0.000042833 9 8 -0.000259041 -0.000324251 -0.000257321 10 6 0.000465535 0.000046752 0.000410312 11 6 -0.000058540 0.000079695 -0.000024317 12 1 0.000015924 0.000016899 -0.000049555 13 1 0.000105201 0.000010278 0.000094616 14 1 -0.000051394 -0.000095765 0.000003429 15 1 -0.000233107 -0.000077559 -0.000114929 16 1 -0.000122218 0.000189528 -0.000075530 17 1 0.000091325 -0.000105493 -0.000125555 18 6 -0.000059312 -0.000044447 0.000124672 19 1 0.000093807 -0.000080484 -0.000088062 20 1 -0.000009110 0.000033096 -0.000143018 21 1 0.000049219 -0.000015180 0.000045877 22 8 -0.000048989 -0.000261423 0.000079682 23 1 0.000004211 0.000176310 0.000004390 24 6 0.000343927 0.000019068 0.000088343 25 6 -0.000129676 -0.000208331 -0.000055954 26 6 0.000126086 0.000098682 0.000089781 27 6 -0.000184572 0.000080476 -0.000174280 28 6 -0.000140322 -0.000047917 0.000146884 29 6 0.000096212 0.000186609 -0.000025885 30 1 -0.000071796 0.000106864 -0.000082907 31 7 0.000687624 -0.000379288 -0.000379572 32 8 -0.000534995 -0.000592267 0.000139649 33 8 0.000177909 0.000763076 0.000293981 34 1 -0.000115594 -0.000008797 -0.000080438 35 1 -0.000011804 -0.000105762 0.000003966 36 1 0.000052904 0.000039665 0.000082233 37 1 -0.000035253 0.000162772 -0.000002252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437292 RMS 0.000320113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465283 RMS 0.000175256 Search for a local minimum. Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.72D-05 DEPred=-7.88D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.6971D+00 1.8614D-01 Trust test= 1.11D+00 RLast= 6.20D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00292 0.00311 0.00422 0.00572 0.00635 Eigenvalues --- 0.00641 0.00831 0.01387 0.01478 0.01726 Eigenvalues --- 0.01884 0.02126 0.02182 0.02659 0.02789 Eigenvalues --- 0.02800 0.02819 0.02836 0.02845 0.02850 Eigenvalues --- 0.02857 0.04060 0.04456 0.04700 0.05256 Eigenvalues --- 0.05297 0.05382 0.05467 0.05573 0.05647 Eigenvalues --- 0.06256 0.06771 0.06977 0.07307 0.07440 Eigenvalues --- 0.11155 0.11412 0.12962 0.13630 0.14861 Eigenvalues --- 0.15682 0.15954 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16202 Eigenvalues --- 0.16285 0.19118 0.20849 0.21905 0.21991 Eigenvalues --- 0.23287 0.23457 0.24275 0.24761 0.24881 Eigenvalues --- 0.24989 0.24998 0.25037 0.25058 0.25125 Eigenvalues --- 0.25331 0.27495 0.28836 0.29362 0.30096 Eigenvalues --- 0.30312 0.30994 0.31329 0.31758 0.31800 Eigenvalues --- 0.31919 0.31946 0.31991 0.32044 0.32152 Eigenvalues --- 0.32192 0.32266 0.32327 0.33273 0.33286 Eigenvalues --- 0.33343 0.33483 0.34460 0.39026 0.40006 Eigenvalues --- 0.44805 0.47388 0.50131 0.50327 0.50596 Eigenvalues --- 0.52579 0.55759 0.56260 0.56430 0.56850 Eigenvalues --- 0.75217 0.93727 0.94480 1.00060 1.03095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-6.68674059D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89475 -0.81665 -0.05217 -0.02594 Iteration 1 RMS(Cart)= 0.02356579 RMS(Int)= 0.00025199 Iteration 2 RMS(Cart)= 0.00036526 RMS(Int)= 0.00002009 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75158 -0.00015 0.00061 -0.00005 0.00055 2.75213 R2 2.92165 -0.00010 0.00264 -0.00164 0.00097 2.92261 R3 2.87665 -0.00020 -0.00021 -0.00096 -0.00117 2.87548 R4 2.07635 0.00016 0.00076 -0.00013 0.00063 2.07698 R5 2.60760 0.00030 0.00163 0.00036 0.00200 2.60960 R6 1.91387 -0.00002 0.00003 -0.00014 -0.00011 1.91376 R7 2.70215 -0.00147 -0.00471 -0.00168 -0.00636 2.69579 R8 2.29725 0.00010 0.00069 0.00009 0.00078 2.29804 R9 2.41835 -0.00001 0.00030 -0.00016 0.00015 2.41850 R10 2.90869 0.00004 0.00094 -0.00007 0.00086 2.90955 R11 2.84076 0.00006 0.00003 -0.00016 -0.00013 2.84063 R12 2.87876 -0.00004 -0.00088 -0.00017 -0.00105 2.87772 R13 2.07386 0.00012 0.00039 -0.00001 0.00038 2.07424 R14 2.29339 0.00014 -0.00008 0.00003 -0.00005 2.29334 R15 2.53750 0.00004 0.00077 -0.00023 0.00054 2.53804 R16 2.74869 -0.00018 -0.00171 -0.00037 -0.00208 2.74661 R17 2.86478 -0.00002 0.00046 -0.00025 0.00020 2.86498 R18 2.06527 0.00023 0.00121 -0.00003 0.00118 2.06645 R19 2.06874 0.00009 0.00080 -0.00038 0.00042 2.06915 R20 2.06947 0.00005 0.00053 -0.00033 0.00020 2.06967 R21 2.06812 0.00013 0.00052 -0.00008 0.00045 2.06857 R22 2.06800 0.00011 0.00072 -0.00029 0.00043 2.06843 R23 2.07280 0.00015 0.00077 -0.00004 0.00074 2.07354 R24 2.07350 0.00012 0.00027 -0.00011 0.00016 2.07366 R25 2.06131 0.00006 0.00062 -0.00039 0.00023 2.06153 R26 2.65084 0.00020 0.00071 0.00019 0.00090 2.65174 R27 2.64073 0.00004 -0.00016 0.00020 0.00003 2.64076 R28 2.63775 0.00005 0.00036 0.00001 0.00038 2.63813 R29 2.05247 0.00007 0.00037 -0.00014 0.00024 2.05271 R30 2.63269 0.00016 0.00049 0.00034 0.00083 2.63353 R31 2.05156 0.00010 0.00063 -0.00025 0.00038 2.05194 R32 2.63172 -0.00011 -0.00017 -0.00006 -0.00023 2.63149 R33 2.04601 0.00012 0.00087 -0.00037 0.00050 2.04651 R34 2.63212 0.00004 0.00010 0.00014 0.00024 2.63236 R35 2.78775 -0.00031 0.00084 -0.00087 -0.00003 2.78772 R36 2.04728 0.00012 0.00074 -0.00023 0.00051 2.04779 R37 2.32449 0.00066 0.00088 0.00018 0.00106 2.32555 R38 2.32290 0.00069 0.00079 0.00024 0.00103 2.32393 A1 1.86650 -0.00011 0.00188 -0.00099 0.00080 1.86730 A2 1.93234 0.00020 -0.00076 0.00122 0.00049 1.93284 A3 1.94451 -0.00006 -0.00397 0.00314 -0.00081 1.94370 A4 1.96117 -0.00013 0.00185 -0.00213 -0.00024 1.96093 A5 1.86932 0.00004 -0.00058 -0.00062 -0.00119 1.86814 A6 1.88975 0.00004 0.00149 -0.00062 0.00085 1.89060 A7 2.16023 0.00004 -0.00112 0.00071 -0.00051 2.15972 A8 2.06228 -0.00003 -0.00027 -0.00079 -0.00109 2.06119 A9 1.99034 -0.00003 -0.00001 -0.00095 -0.00098 1.98936 A10 2.04664 0.00005 0.00064 0.00014 0.00071 2.04735 A11 2.13011 -0.00018 -0.00205 -0.00004 -0.00216 2.12795 A12 2.10642 0.00013 0.00173 -0.00021 0.00145 2.10786 A13 2.10323 0.00020 0.00162 0.00047 0.00209 2.10533 A14 2.14549 0.00001 0.00016 0.00021 0.00031 2.14580 A15 2.07276 0.00008 -0.00022 0.00014 -0.00008 2.07268 A16 2.06466 -0.00009 0.00019 -0.00069 -0.00050 2.06416 A17 1.90478 -0.00012 -0.00046 0.00047 -0.00007 1.90471 A18 1.92378 -0.00017 0.00012 -0.00189 -0.00173 1.92205 A19 1.91251 0.00014 -0.00013 0.00086 0.00074 1.91325 A20 1.95580 0.00025 -0.00023 0.00083 0.00062 1.95642 A21 1.87273 -0.00007 -0.00010 0.00028 0.00019 1.87292 A22 1.89326 -0.00003 0.00082 -0.00047 0.00033 1.89359 A23 2.16484 0.00002 -0.00016 0.00038 0.00021 2.16505 A24 1.94574 0.00001 0.00049 -0.00024 0.00023 1.94598 A25 2.17258 -0.00004 -0.00033 -0.00014 -0.00048 2.17210 A26 2.02826 -0.00020 -0.00037 -0.00083 -0.00121 2.02705 A27 1.87611 -0.00009 0.00072 -0.00065 0.00007 1.87619 A28 1.89321 0.00001 0.00042 -0.00038 0.00004 1.89325 A29 1.88847 0.00008 0.00124 0.00086 0.00210 1.89057 A30 1.96407 0.00001 -0.00158 0.00031 -0.00127 1.96279 A31 1.95755 0.00004 0.00005 0.00037 0.00041 1.95796 A32 1.88224 -0.00004 -0.00071 -0.00049 -0.00120 1.88104 A33 1.91258 0.00001 0.00018 -0.00020 -0.00002 1.91256 A34 1.94008 -0.00010 -0.00090 -0.00008 -0.00098 1.93910 A35 1.93632 0.00004 0.00040 0.00015 0.00055 1.93687 A36 1.89017 0.00003 0.00010 0.00009 0.00019 1.89035 A37 1.89023 -0.00001 0.00011 0.00016 0.00027 1.89051 A38 1.89316 0.00002 0.00013 -0.00012 0.00001 1.89317 A39 1.93119 0.00004 -0.00024 0.00040 0.00016 1.93135 A40 1.92475 0.00004 0.00006 0.00009 0.00014 1.92489 A41 1.91287 -0.00001 0.00057 -0.00046 0.00011 1.91298 A42 1.86913 -0.00006 -0.00041 -0.00034 -0.00075 1.86838 A43 1.91737 -0.00003 -0.00058 -0.00003 -0.00062 1.91675 A44 1.90804 0.00003 0.00058 0.00036 0.00095 1.90898 A45 2.11216 0.00014 0.00081 0.00001 0.00081 2.11298 A46 2.09269 -0.00012 -0.00073 -0.00020 -0.00093 2.09176 A47 2.07816 -0.00002 -0.00007 0.00019 0.00012 2.07827 A48 2.10961 0.00003 0.00006 -0.00006 -0.00001 2.10961 A49 2.08239 -0.00008 -0.00003 -0.00041 -0.00044 2.08194 A50 2.09114 0.00006 -0.00003 0.00047 0.00044 2.09158 A51 2.10034 -0.00001 -0.00008 0.00010 0.00001 2.10035 A52 2.09305 0.00002 0.00050 -0.00012 0.00039 2.09344 A53 2.08979 -0.00001 -0.00042 0.00002 -0.00040 2.08939 A54 2.06302 -0.00013 -0.00034 -0.00030 -0.00064 2.06238 A55 2.13073 0.00013 -0.00008 0.00061 0.00053 2.13126 A56 2.08943 -0.00001 0.00043 -0.00031 0.00011 2.08954 A57 2.13646 0.00025 0.00064 0.00048 0.00112 2.13759 A58 2.07402 -0.00014 -0.00031 -0.00027 -0.00058 2.07344 A59 2.07269 -0.00011 -0.00033 -0.00021 -0.00054 2.07215 A60 2.07877 -0.00012 -0.00020 -0.00040 -0.00060 2.07817 A61 2.11705 0.00016 0.00027 0.00070 0.00097 2.11802 A62 2.08732 -0.00003 -0.00008 -0.00029 -0.00037 2.08695 A63 2.05199 -0.00026 -0.00019 -0.00057 -0.00076 2.05123 A64 2.05451 -0.00031 -0.00034 -0.00059 -0.00094 2.05357 A65 2.17667 0.00058 0.00057 0.00116 0.00172 2.17839 D1 0.71164 0.00001 -0.00265 0.00301 0.00033 0.71197 D2 -2.84821 -0.00005 -0.00698 -0.00016 -0.00715 -2.85537 D3 2.85347 -0.00010 0.00037 0.00049 0.00084 2.85431 D4 -0.70638 -0.00015 -0.00396 -0.00268 -0.00664 -0.71302 D5 -1.32559 0.00005 -0.00093 0.00265 0.00171 -1.32388 D6 1.39774 -0.00001 -0.00526 -0.00053 -0.00577 1.39197 D7 -0.82781 0.00018 0.00349 0.00050 0.00400 -0.82381 D8 -2.98274 0.00006 0.00401 0.00039 0.00440 -2.97833 D9 1.21815 0.00011 0.00301 0.00160 0.00461 1.22276 D10 -2.95157 0.00008 0.00204 0.00095 0.00299 -2.94857 D11 1.17669 -0.00004 0.00256 0.00084 0.00340 1.18009 D12 -0.90561 0.00001 0.00156 0.00205 0.00361 -0.90200 D13 1.25857 0.00008 -0.00048 0.00333 0.00285 1.26142 D14 -0.89636 -0.00004 0.00005 0.00322 0.00326 -0.89310 D15 -2.97866 0.00001 -0.00095 0.00443 0.00346 -2.97519 D16 -0.71523 0.00009 -0.00503 0.00874 0.00374 -0.71149 D17 2.44660 0.00009 -0.00543 0.00903 0.00364 2.45024 D18 1.37055 0.00001 -0.00193 0.00690 0.00493 1.37548 D19 -1.75081 0.00001 -0.00232 0.00720 0.00484 -1.74597 D20 -2.85162 0.00001 -0.00061 0.00447 0.00387 -2.84775 D21 0.31021 0.00001 -0.00100 0.00477 0.00377 0.31398 D22 -0.17609 -0.00017 0.00350 -0.00971 -0.00620 -0.18229 D23 2.97138 0.00015 -0.01579 0.01134 -0.00441 2.96697 D24 -2.91477 -0.00012 0.00771 -0.00667 0.00104 -2.91374 D25 0.23271 0.00021 -0.01158 0.01439 0.00282 0.23553 D26 -0.22986 0.00025 -0.00557 0.01378 0.00824 -0.22162 D27 2.90593 -0.00007 0.01338 -0.00697 0.00646 2.91239 D28 0.00053 -0.00019 0.00696 -0.01126 -0.00430 -0.00377 D29 -3.11552 -0.00010 0.00169 0.00475 0.00643 -3.10909 D30 0.55766 0.00005 -0.00644 0.00468 -0.00180 0.55586 D31 2.69347 -0.00008 -0.00678 0.00316 -0.00363 2.68984 D32 -1.51331 -0.00001 -0.00598 0.00324 -0.00275 -1.51606 D33 -2.60936 -0.00004 -0.00121 -0.01124 -0.01247 -2.62184 D34 -0.47356 -0.00017 -0.00154 -0.01276 -0.01430 -0.48787 D35 1.60285 -0.00010 -0.00075 -0.01268 -0.01342 1.58943 D36 2.19182 -0.00005 -0.00112 -0.00793 -0.00905 2.18277 D37 -2.02661 -0.00008 -0.00174 -0.00805 -0.00979 -2.03639 D38 0.07475 -0.00003 -0.00062 -0.00785 -0.00846 0.06630 D39 -0.92542 0.00003 -0.00614 0.00731 0.00116 -0.92426 D40 1.13934 -0.00000 -0.00676 0.00719 0.00042 1.13976 D41 -3.04248 0.00005 -0.00564 0.00740 0.00175 -3.04073 D42 0.71676 0.00001 0.00326 -0.00578 -0.00255 0.71421 D43 -2.43243 -0.00016 -0.00051 -0.00594 -0.00648 -2.43890 D44 -1.40820 0.00011 0.00392 -0.00562 -0.00167 -1.40986 D45 1.72581 -0.00006 0.00015 -0.00578 -0.00560 1.72021 D46 2.81072 0.00006 0.00367 -0.00615 -0.00248 2.80824 D47 -0.33846 -0.00011 -0.00010 -0.00631 -0.00641 -0.34487 D48 -3.13695 0.00010 0.00239 0.00129 0.00368 -3.13327 D49 -0.00298 -0.00007 -0.00140 0.00113 -0.00026 -0.00325 D50 -2.99512 -0.00026 -0.01840 -0.01723 -0.03562 -3.03074 D51 -0.86700 -0.00029 -0.01963 -0.01746 -0.03709 -0.90409 D52 1.17050 -0.00029 -0.01957 -0.01778 -0.03736 1.13314 D53 -3.13586 -0.00002 0.00206 -0.00056 0.00150 -3.13436 D54 -1.04721 -0.00003 0.00173 -0.00063 0.00110 -1.04611 D55 1.06095 -0.00004 0.00156 -0.00073 0.00083 1.06178 D56 1.06393 0.00002 0.00201 0.00016 0.00217 1.06610 D57 -3.13061 0.00001 0.00168 0.00008 0.00177 -3.12884 D58 -1.02245 -0.00000 0.00151 -0.00001 0.00150 -1.02095 D59 -1.06216 0.00004 0.00407 0.00030 0.00438 -1.05778 D60 1.02650 0.00003 0.00375 0.00023 0.00398 1.03047 D61 3.13466 0.00002 0.00357 0.00013 0.00370 3.13836 D62 -3.12126 -0.00001 -0.00069 -0.00009 -0.00078 -3.12204 D63 0.03102 0.00001 -0.00048 0.00071 0.00023 0.03125 D64 0.00026 -0.00001 -0.00030 -0.00039 -0.00070 -0.00043 D65 -3.13064 0.00001 -0.00010 0.00041 0.00031 -3.13034 D66 3.11847 0.00000 0.00059 0.00012 0.00071 3.11918 D67 -0.01272 -0.00000 0.00105 -0.00041 0.00065 -0.01207 D68 -0.00328 0.00000 0.00020 0.00041 0.00061 -0.00267 D69 -3.13447 -0.00000 0.00066 -0.00011 0.00055 -3.13393 D70 0.00236 0.00000 0.00009 0.00009 0.00019 0.00254 D71 -3.13668 0.00000 -0.00001 0.00026 0.00025 -3.13643 D72 3.13321 -0.00002 -0.00011 -0.00071 -0.00083 3.13238 D73 -0.00583 -0.00002 -0.00022 -0.00055 -0.00076 -0.00659 D74 -0.00185 0.00001 0.00022 0.00018 0.00039 -0.00145 D75 -3.13921 0.00001 -0.00034 0.00039 0.00005 -3.13916 D76 3.13719 0.00001 0.00032 0.00001 0.00033 3.13752 D77 -0.00017 0.00001 -0.00023 0.00022 -0.00001 -0.00018 D78 -0.00127 -0.00002 -0.00033 -0.00015 -0.00048 -0.00175 D79 -3.13828 -0.00001 -0.00017 -0.00007 -0.00025 -3.13852 D80 3.13619 -0.00002 0.00021 -0.00036 -0.00014 3.13605 D81 -0.00081 -0.00001 0.00037 -0.00028 0.00009 -0.00072 D82 0.00387 0.00001 0.00012 -0.00015 -0.00003 0.00384 D83 3.13524 0.00002 -0.00033 0.00037 0.00004 3.13528 D84 3.14087 0.00001 -0.00003 -0.00023 -0.00026 3.14061 D85 -0.01094 0.00001 -0.00048 0.00030 -0.00019 -0.01113 D86 -0.02529 0.00031 0.00219 0.00197 0.00416 -0.02113 D87 3.12320 -0.00029 -0.00142 0.00144 0.00002 3.12321 D88 3.12072 0.00032 0.00233 0.00205 0.00438 3.12510 D89 -0.01398 -0.00028 -0.00128 0.00151 0.00023 -0.01374 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.135462 0.001800 NO RMS Displacement 0.023634 0.001200 NO Predicted change in Energy=-3.362096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104849 -0.183434 0.116218 2 7 0 0.181304 -0.432133 1.549151 3 6 0 1.249243 -0.051896 2.337773 4 7 0 2.422403 0.411589 1.671503 5 6 0 2.565252 0.244358 0.410725 6 6 0 1.511435 -0.457139 -0.465599 7 6 0 1.576442 0.000581 -1.916549 8 8 0 1.078983 1.028307 -2.327760 9 8 0 2.263934 -0.867803 -2.676226 10 6 0 2.397736 -0.522712 -4.081756 11 6 0 3.058850 -1.695892 -4.778235 12 1 0 3.183375 -1.468369 -5.842302 13 1 0 4.046223 -1.901411 -4.352688 14 1 0 2.447784 -2.599602 -4.688896 15 1 0 1.403276 -0.305907 -4.481538 16 1 0 2.994703 0.392163 -4.156238 17 1 0 1.721748 -1.533870 -0.430409 18 6 0 3.836666 0.711331 -0.241235 19 1 0 4.313107 -0.109194 -0.792363 20 1 0 3.622346 1.505207 -0.967852 21 1 0 4.519817 1.091738 0.519484 22 8 0 1.206144 -0.112918 3.551544 23 1 0 -0.685276 -0.551493 2.059434 24 6 0 -0.966109 -1.053366 -0.525377 25 6 0 -1.134773 -2.393299 -0.144302 26 6 0 -2.103230 -3.194388 -0.751975 27 6 0 -2.919918 -2.673766 -1.754023 28 6 0 -2.740607 -1.343013 -2.122907 29 6 0 -1.783475 -0.524373 -1.527818 30 1 0 -1.680312 0.503339 -1.855615 31 7 0 -3.600200 -0.776401 -3.179441 32 8 0 -4.426106 -1.523899 -3.702487 33 8 0 -3.437296 0.406182 -3.474900 34 1 0 -3.681456 -3.268551 -2.243012 35 1 0 -2.224040 -4.228016 -0.442030 36 1 0 -0.508418 -2.805025 0.641886 37 1 0 -0.132044 0.868732 -0.095500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456363 0.000000 3 C 2.502448 1.380941 0.000000 4 N 2.853773 2.397783 1.426548 0.000000 5 C 2.514622 2.727061 2.352268 1.279818 0.000000 6 C 1.546580 2.414351 2.844620 2.480273 1.539666 7 C 2.516265 3.760948 4.267209 3.709271 2.540350 8 O 2.896598 4.239003 4.791975 4.263710 3.212923 9 O 3.595518 4.730853 5.180298 4.534832 3.294990 10 C 4.795354 6.052098 6.538429 5.828680 4.560574 11 C 5.913486 7.064925 7.524292 6.815105 5.561790 12 H 6.828787 8.044861 8.524136 7.782710 6.512745 13 H 6.201370 7.206114 7.483721 6.654144 5.430258 14 H 5.866544 6.981983 7.569768 7.037229 5.840209 15 H 4.779150 6.154540 6.825778 6.278004 5.058381 16 H 5.190033 6.414526 6.739139 5.855806 4.589490 17 H 2.176428 2.739608 3.175271 2.948519 2.140351 18 C 3.854196 4.227844 3.732098 2.397613 1.503199 19 H 4.305864 4.760124 4.380445 3.149065 2.151143 20 H 4.049629 4.682879 4.356988 3.098718 2.146546 21 H 4.613093 4.712228 3.912893 2.487749 2.133121 22 O 3.608225 2.271953 1.216068 2.299772 3.440867 23 H 2.129754 1.012717 2.017283 3.276536 3.730623 24 C 1.521637 2.450746 3.756109 4.295858 3.876969 25 C 2.547163 2.906203 4.162499 4.880374 4.577715 26 C 3.833435 4.259616 5.537227 6.273570 5.913677 27 C 4.341517 5.055042 6.403038 7.056489 6.579413 28 C 3.801963 4.780301 6.122381 6.643256 6.090253 29 C 2.526828 3.651931 4.935930 5.366664 4.822896 30 H 2.747105 3.991635 5.145394 5.411215 4.819563 31 N 4.994033 6.064476 7.381169 7.823984 7.207221 32 O 6.075270 7.071059 8.417904 8.917845 8.302068 33 O 5.078441 6.248049 7.480685 7.798818 7.152262 34 H 5.424023 6.111194 7.459374 8.131664 7.642266 35 H 4.700426 4.915202 6.101719 6.897999 6.608074 36 H 2.743203 2.632387 3.680370 4.471737 4.335853 37 H 1.099089 2.120215 2.945560 3.139503 2.814519 6 7 8 9 10 6 C 0.000000 7 C 1.522823 0.000000 8 O 2.420994 1.213582 0.000000 9 O 2.371027 1.343073 2.262912 0.000000 10 C 3.723764 2.374127 2.687243 1.453446 0.000000 11 C 4.746349 3.642087 4.164849 2.395008 1.516083 12 H 5.720743 4.489051 4.797277 3.351132 2.147328 13 H 4.860096 3.956281 4.635526 2.656205 2.166039 14 H 4.827333 3.899500 4.539858 2.661536 2.164393 15 H 4.020241 2.589032 2.554223 2.077405 1.093518 16 H 4.067212 2.679740 2.723600 2.076529 1.094949 17 H 1.097643 2.141090 3.252359 2.404434 3.848601 18 C 2.611965 2.901802 3.472589 3.300959 4.282870 19 H 2.842042 2.960604 3.756449 2.885054 3.828804 20 H 2.925578 2.711023 2.923265 3.224128 3.912610 21 H 3.524169 3.973454 4.466561 4.375085 5.317996 22 O 4.043405 5.481792 5.990391 6.361909 7.736607 23 H 3.348168 4.607450 4.985563 5.587876 6.871681 24 C 2.548978 3.083948 3.429920 3.885069 4.923909 25 C 3.294596 4.027680 4.623374 4.504329 5.610816 26 C 4.543165 5.010395 5.517313 5.309224 6.203547 27 C 5.119605 5.234100 5.479573 5.566352 6.190542 28 C 4.648796 4.526007 4.500488 5.057412 5.559906 29 C 3.462551 3.422825 3.353265 4.221173 4.899503 30 H 3.611359 3.295895 2.848195 4.255644 4.758041 31 N 5.796178 5.384814 5.086952 5.886395 6.070731 32 O 6.846153 6.445479 6.221706 6.800022 6.907318 33 O 5.855865 5.265979 4.701036 5.896180 5.939589 34 H 6.166795 6.199944 6.413420 6.426424 6.919335 35 H 5.307904 5.873577 6.488056 6.035277 6.952532 36 H 3.289209 4.331704 5.102262 4.737999 5.997289 37 H 2.143813 2.643641 2.544609 3.926374 4.922006 11 12 13 14 15 11 C 0.000000 12 H 1.095222 0.000000 13 H 1.094639 1.775101 0.000000 14 H 1.094566 1.775141 1.776377 0.000000 15 H 2.181974 2.524232 3.089887 2.528840 0.000000 16 H 2.179672 2.517933 2.530764 3.087638 1.767982 17 H 4.551668 5.606177 4.574117 4.449452 4.245110 18 C 5.194621 6.045646 4.875898 5.716027 4.993628 19 H 4.469669 5.350283 3.994894 4.986435 4.702746 20 H 5.008351 5.726702 4.820978 5.663500 4.533254 21 H 6.162072 6.986597 5.737708 6.711672 6.056109 22 O 8.678913 9.694897 8.587295 8.696558 8.037817 23 H 7.879203 8.845594 8.082368 7.716915 6.870711 24 C 5.890665 6.757228 6.363251 5.601822 4.671605 25 C 6.288575 7.208959 6.692921 5.790562 5.441554 26 C 6.715902 7.539149 7.242424 6.046888 5.877802 27 C 6.771097 7.444272 7.475073 6.118104 5.633480 28 C 6.388191 6.995940 7.165528 5.923066 4.879600 29 C 5.948594 6.646465 6.622802 5.674728 4.350583 30 H 5.986483 6.590656 6.694131 5.890407 4.130238 31 N 6.909744 7.320283 7.817285 6.494662 5.191493 32 O 7.563820 7.904814 8.505624 7.027126 6.006007 33 O 6.951066 7.276800 7.880264 6.718831 4.995151 34 H 7.371048 7.957478 8.126305 6.633056 6.296250 35 H 7.288570 8.125191 7.747422 6.520242 6.697611 36 H 6.582803 7.580282 6.819608 6.099063 6.012457 37 H 6.219897 7.034187 6.576874 6.307468 4.793153 16 17 18 19 20 16 H 0.000000 17 H 4.383129 0.000000 18 C 4.017215 3.090242 0.000000 19 H 3.647629 2.979237 1.097270 0.000000 20 H 3.434910 3.624515 1.097334 1.764720 0.000000 21 H 4.967670 3.952886 1.090916 1.790505 1.785659 22 O 7.928679 4.259214 4.688732 5.340671 5.374132 23 H 7.284731 3.599742 5.228360 5.771673 5.652440 24 C 5.564238 2.732120 5.124602 5.369625 5.272192 25 C 6.395858 2.996696 5.862024 5.942770 6.205382 26 C 7.102203 4.182246 7.127262 7.119652 7.410467 27 C 7.081899 4.959473 7.707064 7.734240 7.802762 28 C 6.327642 4.776357 7.142936 7.283374 7.066377 29 C 5.529884 3.809196 5.896460 6.154801 5.801349 30 H 5.211620 4.213721 5.752088 6.117742 5.469007 31 N 6.768488 6.037720 8.133472 8.292390 7.890629 32 O 7.677603 6.964388 9.233088 9.319015 9.023928 33 O 6.468001 6.296702 7.966192 8.217686 7.571769 34 H 7.850629 5.957287 8.738921 8.717739 8.818182 35 H 7.897891 4.777844 7.821101 7.734450 8.205276 36 H 6.746545 2.781958 5.659012 5.707161 6.183249 37 H 5.147161 3.053066 3.974503 4.604490 3.906603 21 22 23 24 25 21 H 0.000000 22 O 4.650271 0.000000 23 H 5.671388 2.448716 0.000000 24 C 5.982357 4.714278 2.648017 0.000000 25 C 6.675364 4.933488 2.907018 1.403241 0.000000 26 C 7.990760 6.242410 4.110902 2.434824 1.396037 27 C 8.642772 7.192452 4.903073 2.820041 2.420042 28 C 8.100864 7.020639 4.726824 2.405169 2.756207 29 C 6.821638 5.908217 3.751686 1.397428 2.414086 30 H 6.665501 6.160257 4.174970 2.168628 3.408330 31 N 9.116286 8.297428 5.999431 3.749559 4.231401 32 O 10.232113 9.291612 6.938235 4.720911 4.924368 33 O 8.929767 8.438122 6.254566 4.115425 4.922559 34 H 9.690428 8.211184 5.905129 3.902618 3.414124 35 H 8.643142 6.681977 4.705522 3.415807 2.154375 36 H 6.362617 4.318943 2.668169 2.154134 1.086246 37 H 4.697633 4.006908 2.639477 2.138906 3.413018 26 27 28 29 30 26 C 0.000000 27 C 1.393602 0.000000 28 C 2.390249 1.392526 0.000000 29 C 2.798778 2.441835 1.392984 0.000000 30 H 3.882019 3.411882 2.145853 1.083645 0.000000 31 N 3.739007 2.468723 1.475200 2.468171 2.660116 32 O 4.109964 2.717960 2.317045 3.565352 3.880723 33 O 4.707245 3.565834 2.317961 2.718857 2.391342 34 H 2.172439 1.082969 2.146467 3.412382 4.287402 35 H 1.085839 2.149713 3.378672 3.884585 4.967855 36 H 2.153573 3.401902 3.842424 3.396285 4.307681 37 H 4.563494 4.803356 3.975776 2.592200 2.372478 31 32 33 34 35 31 N 0.000000 32 O 1.230630 0.000000 33 O 1.229771 2.180539 0.000000 34 H 2.663516 2.393404 3.883404 0.000000 35 H 4.615288 4.774089 5.669751 2.507623 0.000000 36 H 5.317609 5.988584 5.986493 4.313429 2.478535 37 H 4.923947 6.097048 4.749630 5.858946 5.520269 36 37 36 H 0.000000 37 H 3.765884 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.778425 -1.075969 -0.388066 2 7 0 -1.513657 -2.283260 -0.037532 3 6 0 -2.887015 -2.397802 -0.125669 4 7 0 -3.629262 -1.203334 -0.365157 5 6 0 -3.072998 -0.056300 -0.251936 6 6 0 -1.596605 0.122631 0.146582 7 6 0 -1.015995 1.429036 -0.378004 8 8 0 -0.617998 1.588289 -1.513354 9 8 0 -1.014158 2.381956 0.568454 10 6 0 -0.489252 3.677849 0.171412 11 6 0 -0.430663 4.545796 1.413081 12 1 0 -0.045259 5.536741 1.150395 13 1 0 -1.424571 4.669384 1.854790 14 1 0 0.231604 4.107719 2.166450 15 1 0 0.495040 3.529151 -0.281179 16 1 0 -1.149735 4.096629 -0.594942 17 1 0 -1.553921 0.138173 1.243285 18 6 0 -3.905189 1.175925 -0.472583 19 1 0 -3.843505 1.845138 0.394799 20 1 0 -3.532270 1.736821 -1.338879 21 1 0 -4.943586 0.890102 -0.646181 22 8 0 -3.452637 -3.466713 0.002086 23 1 0 -1.023420 -3.168545 -0.076688 24 6 0 0.630243 -1.117086 0.185819 25 6 0 0.871369 -1.606161 1.478781 26 6 0 2.162296 -1.620528 2.010025 27 6 0 3.236915 -1.143989 1.261538 28 6 0 2.982745 -0.660513 -0.019390 29 6 0 1.703792 -0.640081 -0.570993 30 1 0 1.558693 -0.247726 -1.570638 31 7 0 4.110670 -0.156301 -0.825473 32 8 0 5.228114 -0.168050 -0.310077 33 8 0 3.865444 0.247334 -1.960937 34 1 0 4.249975 -1.143711 1.644331 35 1 0 2.332450 -2.006825 3.010459 36 1 0 0.040966 -1.987538 2.066074 37 1 0 -0.704128 -0.954615 -1.477905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3457063 0.2022414 0.1486539 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.5813328177 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000625 0.000646 -0.003218 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82076097 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0091 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 0.000041414 0.000132253 0.000404166 2 7 0.000470616 -0.000319312 -0.000296398 3 6 -0.000691280 0.000658276 0.000126607 4 7 0.000237163 -0.000305494 -0.000091304 5 6 0.000135727 -0.000645392 0.000226913 6 6 -0.000285382 0.000194577 0.000467745 7 6 0.000415620 0.000111989 -0.000069006 8 8 -0.000028199 0.000064255 -0.000144881 9 8 -0.000457377 -0.000240618 0.000185825 10 6 0.000283383 0.000256163 -0.000306172 11 6 0.000007439 0.000025908 0.000035614 12 1 0.000000003 -0.000028177 0.000031270 13 1 -0.000005824 0.000004442 -0.000013005 14 1 0.000038508 0.000034401 0.000001107 15 1 0.000001120 -0.000098605 0.000017828 16 1 -0.000167629 -0.000014443 0.000024072 17 1 0.000128685 0.000040974 -0.000064461 18 6 -0.000087816 0.000136173 -0.000106094 19 1 -0.000116827 0.000039585 0.000059730 20 1 0.000098427 0.000076845 -0.000086702 21 1 -0.000047956 0.000027899 -0.000026985 22 8 0.000155928 -0.000151416 -0.000267694 23 1 -0.000034740 0.000137723 0.000048735 24 6 0.000071843 -0.000193695 -0.000014866 25 6 -0.000196973 0.000012600 -0.000111074 26 6 0.000025544 0.000166724 -0.000044488 27 6 0.000092359 -0.000101290 0.000088770 28 6 -0.000154608 0.000064183 -0.000124616 29 6 -0.000015995 0.000009369 -0.000073839 30 1 -0.000050203 -0.000093385 0.000047598 31 7 0.000212628 -0.000191151 0.000003579 32 8 0.000063196 0.000247152 0.000075111 33 8 -0.000143631 -0.000144311 -0.000005371 34 1 0.000043119 0.000085861 0.000041159 35 1 0.000039950 0.000034544 0.000006574 36 1 -0.000000836 0.000046187 -0.000008337 37 1 -0.000077396 -0.000080797 -0.000037111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691280 RMS 0.000189627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305984 RMS 0.000092729 Search for a local minimum. Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.38D-05 DEPred=-3.36D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 1.6971D+00 2.2862D-01 Trust test= 1.30D+00 RLast= 7.62D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00276 0.00308 0.00412 0.00445 0.00576 Eigenvalues --- 0.00642 0.00653 0.01355 0.01710 0.01743 Eigenvalues --- 0.01884 0.02126 0.02183 0.02635 0.02790 Eigenvalues --- 0.02802 0.02820 0.02837 0.02845 0.02850 Eigenvalues --- 0.02857 0.04082 0.04461 0.04728 0.05246 Eigenvalues --- 0.05317 0.05396 0.05470 0.05606 0.05649 Eigenvalues --- 0.06290 0.06693 0.07050 0.07321 0.07407 Eigenvalues --- 0.10985 0.11385 0.12901 0.13637 0.14854 Eigenvalues --- 0.15674 0.15953 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16036 0.16212 Eigenvalues --- 0.16587 0.19152 0.20896 0.21908 0.21997 Eigenvalues --- 0.23296 0.23495 0.24624 0.24763 0.24852 Eigenvalues --- 0.24997 0.25008 0.25037 0.25058 0.25312 Eigenvalues --- 0.25553 0.27974 0.28940 0.29674 0.30297 Eigenvalues --- 0.30417 0.31232 0.31433 0.31758 0.31808 Eigenvalues --- 0.31918 0.31959 0.32017 0.32056 0.32161 Eigenvalues --- 0.32192 0.32245 0.32615 0.33272 0.33292 Eigenvalues --- 0.33346 0.33747 0.37594 0.39658 0.40626 Eigenvalues --- 0.44811 0.48110 0.50112 0.50530 0.50804 Eigenvalues --- 0.52417 0.55937 0.56351 0.56683 0.58294 Eigenvalues --- 0.75473 0.94478 0.96352 1.00058 1.03568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-4.20102584D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52191 0.07744 -0.43762 -0.20319 0.04146 Iteration 1 RMS(Cart)= 0.01989479 RMS(Int)= 0.00020003 Iteration 2 RMS(Cart)= 0.00028556 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75213 -0.00031 0.00066 -0.00065 0.00002 2.75215 R2 2.92261 -0.00011 0.00284 -0.00188 0.00097 2.92358 R3 2.87548 0.00009 -0.00075 0.00024 -0.00051 2.87497 R4 2.07698 -0.00005 0.00090 -0.00063 0.00026 2.07724 R5 2.60960 -0.00021 0.00238 -0.00114 0.00124 2.61084 R6 1.91376 0.00004 -0.00003 0.00006 0.00003 1.91379 R7 2.69579 0.00006 -0.00688 0.00258 -0.00430 2.69148 R8 2.29804 -0.00027 0.00092 -0.00056 0.00035 2.29839 R9 2.41850 -0.00016 0.00038 -0.00039 -0.00001 2.41850 R10 2.90955 -0.00023 0.00133 -0.00111 0.00022 2.90977 R11 2.84063 0.00003 -0.00013 0.00002 -0.00011 2.84052 R12 2.87772 0.00026 -0.00131 0.00105 -0.00026 2.87746 R13 2.07424 -0.00002 0.00047 -0.00032 0.00015 2.07440 R14 2.29334 0.00012 -0.00011 0.00012 0.00001 2.29335 R15 2.53804 -0.00010 0.00084 -0.00060 0.00023 2.53827 R16 2.74661 0.00026 -0.00243 0.00136 -0.00106 2.74555 R17 2.86498 -0.00004 0.00046 -0.00037 0.00009 2.86507 R18 2.06645 -0.00003 0.00154 -0.00081 0.00073 2.06718 R19 2.06915 -0.00011 0.00083 -0.00080 0.00002 2.06918 R20 2.06967 -0.00004 0.00051 -0.00044 0.00007 2.06974 R21 2.06857 -0.00001 0.00059 -0.00038 0.00021 2.06878 R22 2.06843 -0.00005 0.00076 -0.00060 0.00017 2.06860 R23 2.07354 -0.00011 0.00098 -0.00072 0.00026 2.07380 R24 2.07366 0.00009 0.00019 0.00000 0.00020 2.07386 R25 2.06153 -0.00004 0.00061 -0.00051 0.00009 2.06163 R26 2.65174 -0.00019 0.00110 -0.00068 0.00041 2.65215 R27 2.64076 0.00005 -0.00006 0.00015 0.00009 2.64085 R28 2.63813 -0.00022 0.00054 -0.00056 -0.00003 2.63810 R29 2.05271 -0.00002 0.00037 -0.00029 0.00008 2.05279 R30 2.63353 -0.00016 0.00090 -0.00052 0.00039 2.63391 R31 2.05194 -0.00004 0.00067 -0.00050 0.00017 2.05211 R32 2.63149 -0.00006 -0.00012 0.00001 -0.00011 2.63138 R33 2.04651 -0.00010 0.00087 -0.00079 0.00008 2.04659 R34 2.63236 -0.00002 0.00032 -0.00007 0.00025 2.63261 R35 2.78772 -0.00016 0.00112 -0.00079 0.00033 2.78805 R36 2.04779 -0.00011 0.00076 -0.00073 0.00003 2.04782 R37 2.32555 -0.00022 0.00122 -0.00077 0.00045 2.32600 R38 2.32393 -0.00016 0.00110 -0.00067 0.00043 2.32436 A1 1.86730 -0.00006 0.00147 -0.00136 0.00014 1.86743 A2 1.93284 0.00011 -0.00063 0.00029 -0.00035 1.93249 A3 1.94370 -0.00001 -0.00379 0.00342 -0.00036 1.94334 A4 1.96093 -0.00010 0.00177 -0.00168 0.00008 1.96101 A5 1.86814 0.00006 -0.00071 0.00037 -0.00036 1.86778 A6 1.89060 -0.00000 0.00179 -0.00096 0.00083 1.89143 A7 2.15972 0.00006 -0.00166 0.00058 -0.00108 2.15864 A8 2.06119 -0.00003 -0.00072 -0.00056 -0.00132 2.05987 A9 1.98936 -0.00005 -0.00052 -0.00067 -0.00124 1.98812 A10 2.04735 0.00004 0.00093 -0.00019 0.00070 2.04804 A11 2.12795 0.00007 -0.00294 0.00155 -0.00144 2.12651 A12 2.10786 -0.00011 0.00218 -0.00140 0.00073 2.10859 A13 2.10533 -0.00009 0.00255 -0.00124 0.00132 2.10665 A14 2.14580 0.00001 0.00021 0.00019 0.00042 2.14622 A15 2.07268 0.00013 -0.00025 0.00053 0.00026 2.07294 A16 2.06416 -0.00013 -0.00003 -0.00059 -0.00063 2.06353 A17 1.90471 0.00011 -0.00068 0.00117 0.00050 1.90521 A18 1.92205 0.00002 -0.00023 0.00022 -0.00002 1.92202 A19 1.91325 0.00004 -0.00004 0.00063 0.00058 1.91384 A20 1.95642 -0.00007 -0.00000 -0.00042 -0.00043 1.95599 A21 1.87292 -0.00009 0.00016 -0.00069 -0.00053 1.87239 A22 1.89359 -0.00001 0.00080 -0.00091 -0.00010 1.89349 A23 2.16505 0.00013 0.00003 0.00049 0.00051 2.16556 A24 1.94598 0.00000 0.00061 -0.00028 0.00032 1.94630 A25 2.17210 -0.00013 -0.00062 -0.00021 -0.00084 2.17126 A26 2.02705 -0.00006 -0.00093 -0.00006 -0.00100 2.02605 A27 1.87619 -0.00006 0.00066 -0.00068 -0.00001 1.87617 A28 1.89325 -0.00002 0.00038 -0.00059 -0.00021 1.89304 A29 1.89057 0.00002 0.00209 -0.00045 0.00163 1.89220 A30 1.96279 0.00003 -0.00193 0.00098 -0.00095 1.96184 A31 1.95796 0.00004 0.00028 0.00031 0.00059 1.95855 A32 1.88104 -0.00002 -0.00129 0.00035 -0.00095 1.88009 A33 1.91256 0.00003 0.00014 0.00002 0.00016 1.91272 A34 1.93910 -0.00000 -0.00125 0.00059 -0.00066 1.93844 A35 1.93687 0.00001 0.00058 -0.00021 0.00037 1.93724 A36 1.89035 -0.00001 0.00020 -0.00013 0.00007 1.89042 A37 1.89051 -0.00001 0.00027 -0.00012 0.00014 1.89065 A38 1.89317 -0.00001 0.00009 -0.00015 -0.00006 1.89311 A39 1.93135 -0.00014 -0.00018 -0.00029 -0.00047 1.93088 A40 1.92489 0.00020 -0.00002 0.00064 0.00062 1.92551 A41 1.91298 -0.00002 0.00058 -0.00042 0.00017 1.91315 A42 1.86838 -0.00003 -0.00071 0.00018 -0.00053 1.86785 A43 1.91675 0.00006 -0.00074 0.00055 -0.00019 1.91656 A44 1.90898 -0.00007 0.00105 -0.00065 0.00040 1.90938 A45 2.11298 -0.00010 0.00098 -0.00088 0.00010 2.11308 A46 2.09176 0.00016 -0.00100 0.00098 -0.00002 2.09174 A47 2.07827 -0.00006 0.00003 -0.00011 -0.00008 2.07820 A48 2.10961 0.00007 -0.00001 0.00009 0.00008 2.10969 A49 2.08194 -0.00008 -0.00025 -0.00019 -0.00044 2.08151 A50 2.09158 0.00001 0.00025 0.00010 0.00035 2.09192 A51 2.10035 0.00004 -0.00006 0.00008 0.00002 2.10038 A52 2.09344 -0.00006 0.00061 -0.00051 0.00010 2.09354 A53 2.08939 0.00002 -0.00055 0.00043 -0.00012 2.08927 A54 2.06238 0.00001 -0.00050 0.00029 -0.00021 2.06217 A55 2.13126 0.00003 0.00014 0.00012 0.00026 2.13151 A56 2.08954 -0.00004 0.00036 -0.00041 -0.00005 2.08949 A57 2.13759 -0.00006 0.00091 -0.00059 0.00032 2.13790 A58 2.07344 0.00002 -0.00042 0.00026 -0.00016 2.07328 A59 2.07215 0.00004 -0.00049 0.00032 -0.00016 2.07199 A60 2.07817 -0.00000 -0.00037 0.00023 -0.00014 2.07802 A61 2.11802 0.00002 0.00066 -0.00018 0.00048 2.11850 A62 2.08695 -0.00002 -0.00029 -0.00004 -0.00033 2.08662 A63 2.05123 0.00010 0.00010 0.00045 0.00054 2.05177 A64 2.05357 0.00009 -0.00016 0.00055 0.00038 2.05394 A65 2.17839 -0.00019 0.00009 -0.00100 -0.00091 2.17747 D1 0.71197 0.00004 0.00103 0.00279 0.00383 0.71580 D2 -2.85537 -0.00003 -0.00728 0.00080 -0.00647 -2.86183 D3 2.85431 -0.00005 0.00378 0.00003 0.00380 2.85811 D4 -0.71302 -0.00013 -0.00453 -0.00196 -0.00649 -0.71951 D5 -1.32388 0.00001 0.00307 0.00131 0.00437 -1.31951 D6 1.39197 -0.00006 -0.00524 -0.00068 -0.00592 1.38605 D7 -0.82381 0.00007 0.00404 -0.00101 0.00302 -0.82079 D8 -2.97833 0.00006 0.00464 -0.00140 0.00324 -2.97510 D9 1.22276 0.00005 0.00382 -0.00081 0.00301 1.22577 D10 -2.94857 0.00004 0.00275 0.00057 0.00332 -2.94526 D11 1.18009 0.00003 0.00335 0.00018 0.00353 1.18363 D12 -0.90200 0.00001 0.00253 0.00077 0.00331 -0.89869 D13 1.26142 0.00006 0.00001 0.00248 0.00248 1.26390 D14 -0.89310 0.00006 0.00061 0.00209 0.00270 -0.89040 D15 -2.97519 0.00004 -0.00021 0.00268 0.00247 -2.97272 D16 -0.71149 0.00006 -0.00376 0.00586 0.00209 -0.70941 D17 2.45024 0.00007 -0.00440 0.00628 0.00187 2.45211 D18 1.37548 -0.00000 -0.00114 0.00321 0.00207 1.37755 D19 -1.74597 0.00000 -0.00179 0.00364 0.00185 -1.74412 D20 -2.84775 0.00001 0.00016 0.00205 0.00221 -2.84554 D21 0.31398 0.00001 -0.00049 0.00248 0.00199 0.31597 D22 -0.18229 -0.00023 -0.00491 -0.00402 -0.00893 -0.19122 D23 2.96697 0.00011 -0.00933 0.00225 -0.00707 2.95990 D24 -2.91374 -0.00017 0.00313 -0.00211 0.00101 -2.91273 D25 0.23553 0.00018 -0.00130 0.00416 0.00286 0.23839 D26 -0.22162 0.00023 0.00366 0.00289 0.00656 -0.21507 D27 2.91239 -0.00011 0.00799 -0.00329 0.00471 2.91710 D28 -0.00377 -0.00010 0.00135 -0.00100 0.00037 -0.00340 D29 -3.10909 -0.00021 0.00358 -0.00485 -0.00126 -3.11034 D30 0.55586 -0.00005 -0.00562 0.00054 -0.00507 0.55079 D31 2.68984 0.00000 -0.00638 0.00135 -0.00503 2.68480 D32 -1.51606 -0.00011 -0.00529 -0.00045 -0.00574 -1.52180 D33 -2.62184 0.00007 -0.00784 0.00440 -0.00344 -2.62528 D34 -0.48787 0.00013 -0.00861 0.00520 -0.00340 -0.49127 D35 1.58943 0.00001 -0.00751 0.00341 -0.00411 1.58532 D36 2.18277 0.00004 -0.00586 0.00363 -0.00223 2.18054 D37 -2.03639 0.00004 -0.00686 0.00407 -0.00279 -2.03919 D38 0.06630 0.00007 -0.00520 0.00340 -0.00180 0.06450 D39 -0.92426 -0.00007 -0.00373 -0.00006 -0.00380 -0.92805 D40 1.13976 -0.00007 -0.00474 0.00038 -0.00436 1.13540 D41 -3.04073 -0.00005 -0.00308 -0.00029 -0.00337 -3.04410 D42 0.71421 0.00002 0.00034 -0.00025 0.00009 0.71430 D43 -2.43890 0.00002 -0.00109 0.00017 -0.00092 -2.43982 D44 -1.40986 -0.00010 0.00137 -0.00160 -0.00024 -1.41010 D45 1.72021 -0.00009 -0.00006 -0.00118 -0.00125 1.71896 D46 2.80824 0.00007 0.00065 0.00008 0.00073 2.80897 D47 -0.34487 0.00007 -0.00078 0.00051 -0.00028 -0.34515 D48 -3.13327 0.00003 0.00180 0.00082 0.00262 -3.13065 D49 -0.00325 0.00003 0.00037 0.00125 0.00162 -0.00163 D50 -3.03074 -0.00020 -0.03416 -0.00283 -0.03699 -3.06773 D51 -0.90409 -0.00020 -0.03586 -0.00240 -0.03826 -0.94236 D52 1.13314 -0.00023 -0.03606 -0.00255 -0.03862 1.09452 D53 -3.13436 -0.00002 0.00227 -0.00330 -0.00103 -3.13539 D54 -1.04611 -0.00002 0.00182 -0.00308 -0.00126 -1.04737 D55 1.06178 -0.00003 0.00148 -0.00302 -0.00154 1.06023 D56 1.06610 0.00002 0.00251 -0.00271 -0.00019 1.06590 D57 -3.12884 0.00002 0.00206 -0.00249 -0.00043 -3.12926 D58 -1.02095 0.00001 0.00173 -0.00243 -0.00071 -1.02166 D59 -1.05778 -0.00001 0.00542 -0.00411 0.00131 -1.05647 D60 1.03047 -0.00001 0.00497 -0.00389 0.00108 1.03155 D61 3.13836 -0.00001 0.00463 -0.00383 0.00080 3.13916 D62 -3.12204 0.00001 -0.00105 0.00082 -0.00023 -3.12227 D63 0.03125 0.00001 -0.00037 0.00051 0.00013 0.03138 D64 -0.00043 0.00001 -0.00043 0.00041 -0.00002 -0.00045 D65 -3.13034 0.00001 0.00025 0.00010 0.00035 -3.12999 D66 3.11918 -0.00002 0.00098 -0.00078 0.00020 3.11939 D67 -0.01207 -0.00002 0.00140 -0.00117 0.00024 -0.01184 D68 -0.00267 -0.00001 0.00034 -0.00035 -0.00001 -0.00268 D69 -3.13393 -0.00002 0.00076 -0.00074 0.00002 -3.13390 D70 0.00254 -0.00000 0.00009 -0.00013 -0.00004 0.00251 D71 -3.13643 -0.00001 0.00012 -0.00019 -0.00007 -3.13650 D72 3.13238 0.00000 -0.00060 0.00018 -0.00041 3.13197 D73 -0.00659 -0.00000 -0.00057 0.00012 -0.00045 -0.00704 D74 -0.00145 -0.00000 0.00033 -0.00020 0.00013 -0.00133 D75 -3.13916 0.00001 -0.00022 0.00037 0.00015 -3.13901 D76 3.13752 0.00000 0.00030 -0.00014 0.00016 3.13768 D77 -0.00018 0.00001 -0.00025 0.00043 0.00019 0.00000 D78 -0.00175 -0.00000 -0.00042 0.00026 -0.00016 -0.00191 D79 -3.13852 0.00000 -0.00012 0.00016 0.00003 -3.13849 D80 3.13605 -0.00001 0.00011 -0.00030 -0.00019 3.13586 D81 -0.00072 -0.00001 0.00041 -0.00040 0.00001 -0.00071 D82 0.00384 0.00001 0.00009 0.00002 0.00011 0.00394 D83 3.13528 0.00001 -0.00033 0.00040 0.00008 3.13536 D84 3.14061 0.00001 -0.00021 0.00012 -0.00009 3.14052 D85 -0.01113 0.00001 -0.00062 0.00050 -0.00012 -0.01125 D86 -0.02113 0.00008 0.00318 -0.00035 0.00283 -0.01830 D87 3.12321 -0.00006 -0.00179 0.00131 -0.00048 3.12273 D88 3.12510 0.00008 0.00347 -0.00045 0.00302 3.12812 D89 -0.01374 -0.00006 -0.00151 0.00122 -0.00029 -0.01403 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.124761 0.001800 NO RMS Displacement 0.019928 0.001200 NO Predicted change in Energy=-1.876136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102703 -0.184732 0.114491 2 7 0 0.181368 -0.431021 1.547731 3 6 0 1.250966 -0.047242 2.333529 4 7 0 2.424441 0.405569 1.665344 5 6 0 2.566131 0.233940 0.405031 6 6 0 1.507901 -0.462835 -0.469948 7 6 0 1.572321 -0.003684 -1.920331 8 8 0 1.078158 1.026200 -2.330130 9 8 0 2.256545 -0.872864 -2.682259 10 6 0 2.391367 -0.523387 -4.086025 11 6 0 3.095537 -1.674742 -4.776808 12 1 0 3.221082 -1.443647 -5.840023 13 1 0 4.085751 -1.847477 -4.343083 14 1 0 2.513804 -2.598106 -4.691634 15 1 0 1.393445 -0.339512 -4.494642 16 1 0 2.957934 0.410905 -4.157016 17 1 0 1.715129 -1.540298 -0.436375 18 6 0 3.839573 0.692371 -0.248895 19 1 0 4.312370 -0.133254 -0.795808 20 1 0 3.629300 1.483274 -0.980078 21 1 0 4.524474 1.073297 0.510059 22 8 0 1.206437 -0.099613 3.547840 23 1 0 -0.685363 -0.541556 2.059777 24 6 0 -0.971437 -1.053391 -0.522858 25 6 0 -1.144056 -2.391660 -0.136937 26 6 0 -2.115820 -3.191725 -0.740634 27 6 0 -2.932224 -2.671901 -1.743613 28 6 0 -2.748837 -1.343087 -2.117232 29 6 0 -1.788334 -0.525236 -1.526189 30 1 0 -1.682631 0.500934 -1.858040 31 7 0 -3.608045 -0.777260 -3.174743 32 8 0 -4.439556 -1.522653 -3.692445 33 8 0 -3.442269 0.404063 -3.474569 34 1 0 -3.696457 -3.265711 -2.229667 35 1 0 -2.239618 -4.223990 -0.427039 36 1 0 -0.518097 -2.802243 0.650222 37 1 0 -0.131630 0.867931 -0.098317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456373 0.000000 3 C 2.502307 1.381595 0.000000 4 N 2.853781 2.396892 1.424272 0.000000 5 C 2.515587 2.726726 2.351133 1.279814 0.000000 6 C 1.547091 2.414898 2.845737 2.480654 1.539784 7 C 2.516556 3.760960 4.266203 3.708188 2.539966 8 O 2.897248 4.238577 4.788722 4.261629 3.212919 9 O 3.596439 4.732273 5.181792 4.534781 3.294270 10 C 4.795519 6.052424 6.537423 5.826002 4.557814 11 C 5.924694 7.073827 7.523835 6.802896 5.547503 12 H 6.838523 8.052589 8.522807 7.770764 6.499534 13 H 6.204785 7.207791 7.473553 6.628527 5.402418 14 H 5.893778 7.004727 7.579880 7.031445 5.830884 15 H 4.788955 6.163423 6.835908 6.289955 5.070585 16 H 5.172321 6.400180 6.726872 5.846753 4.582259 17 H 2.177367 2.742189 3.180728 2.950719 2.140114 18 C 3.855587 4.227569 3.730526 2.397742 1.503141 19 H 4.307271 4.758783 4.378623 3.148313 2.150859 20 H 4.051816 4.684291 4.356483 3.100225 2.147019 21 H 4.614235 4.711933 3.911075 2.488109 2.133227 22 O 3.607403 2.271791 1.216255 2.298376 3.440534 23 H 2.128969 1.012734 2.017091 3.274675 3.729851 24 C 1.521367 2.450233 3.756375 4.295204 3.877188 25 C 2.547185 2.904989 4.163607 4.879229 4.577443 26 C 3.833418 4.258541 5.538366 6.272418 5.913408 27 C 4.341583 5.054596 6.403983 7.055896 6.579703 28 C 3.801797 4.780159 6.122656 6.642927 6.090789 29 C 2.526617 3.652065 4.935913 5.366539 4.823621 30 H 2.747442 3.992782 5.145458 5.412150 4.821282 31 N 4.993977 6.064758 7.381326 7.824092 7.208173 32 O 6.075765 7.071354 8.418506 8.918430 8.303889 33 O 5.078864 6.249128 7.480918 7.799807 7.154097 34 H 5.424125 6.110788 7.460449 8.131101 7.642591 35 H 4.700567 4.914011 6.103290 6.896690 6.607625 36 H 2.742948 2.630109 3.681459 4.469794 4.334858 37 H 1.099227 2.120075 2.943295 3.139710 2.816597 6 7 8 9 10 6 C 0.000000 7 C 1.522688 0.000000 8 O 2.421195 1.213587 0.000000 9 O 2.371268 1.343195 2.262529 0.000000 10 C 3.722927 2.373007 2.684940 1.452883 0.000000 11 C 4.747457 3.643088 4.165470 2.394588 1.516132 12 H 5.721423 4.489532 4.797042 3.350760 2.147513 13 H 4.854247 3.947991 4.621214 2.655975 2.165694 14 H 4.836719 3.911207 4.557782 2.660870 2.164766 15 H 4.028209 2.602279 2.578699 2.077050 1.093904 16 H 4.057153 2.663564 2.692519 2.077238 1.094962 17 H 1.097723 2.140958 3.252530 2.404702 3.848551 18 C 2.611524 2.901486 3.473959 3.298060 4.277725 19 H 2.842508 2.964660 3.762792 2.886544 3.829880 20 H 2.923681 2.706711 2.922308 3.214540 3.899497 21 H 3.524178 3.972643 4.466093 4.372864 5.312582 22 O 4.045421 5.481237 5.986188 6.365122 7.736894 23 H 3.349047 4.607353 4.983889 5.590304 6.872952 24 C 2.549250 3.086344 3.433915 3.887862 4.928034 25 C 3.296079 4.032570 4.629265 4.511041 5.620049 26 C 4.544389 5.015743 5.524391 5.316446 6.215015 27 C 5.120245 5.238467 5.486631 5.571437 6.200293 28 C 4.648463 4.528264 4.506078 5.059072 5.565047 29 C 3.461893 3.423647 3.357090 4.221183 4.901292 30 H 3.610422 3.294424 2.849689 4.252501 4.755061 31 N 5.795488 5.385922 5.091791 5.886009 6.073535 32 O 6.846893 6.449056 6.228782 6.802975 6.914835 33 O 5.855206 5.265740 4.704365 5.893621 5.938463 34 H 6.167501 6.204558 6.420868 6.431858 6.930224 35 H 5.309617 5.879778 6.495683 6.044133 6.966252 36 H 3.291243 4.336995 5.107593 4.746217 6.007512 37 H 2.144087 2.642516 2.543546 3.925621 4.919664 11 12 13 14 15 11 C 0.000000 12 H 1.095259 0.000000 13 H 1.094750 1.775263 0.000000 14 H 1.094655 1.775335 1.776498 0.000000 15 H 2.181645 2.523771 3.089569 2.528885 0.000000 16 H 2.180138 2.518158 2.531182 3.088239 1.767694 17 H 4.556639 5.610405 4.580019 4.456912 4.244396 18 C 5.163217 6.017127 4.824294 5.685317 5.007464 19 H 4.439057 5.324673 3.946274 4.948514 4.716359 20 H 4.967206 5.687932 4.755214 5.628290 4.546841 21 H 6.127360 6.953947 5.681231 6.676796 6.070124 22 O 8.680409 9.695215 8.579752 8.708651 8.048232 23 H 7.894188 8.858946 8.091080 7.748911 6.879148 24 C 5.917977 6.782460 6.387476 5.649049 4.677325 25 C 6.325862 7.244194 6.733400 5.845325 5.444246 26 C 6.763889 7.585649 7.296857 6.115244 5.877299 27 C 6.821181 7.493488 7.529203 6.193182 5.632018 28 C 6.429623 7.036279 7.205582 5.991495 4.880343 29 C 5.978301 6.674346 6.647412 5.729331 4.355448 30 H 6.006968 6.609386 6.705572 5.936613 4.137664 31 N 6.950547 7.361031 7.855245 6.564563 5.191210 32 O 7.614237 7.956363 8.556267 7.106631 6.005602 33 O 6.982848 7.308191 7.905367 6.780050 4.997758 34 H 7.426325 8.012923 8.187837 6.713742 6.292843 35 H 7.340507 8.176182 7.809834 6.589787 6.695799 36 H 6.616817 7.612524 6.858578 6.145691 6.015702 37 H 6.226401 7.039265 6.570980 6.333269 4.807437 16 17 18 19 20 16 H 0.000000 17 H 4.381201 0.000000 18 C 4.016207 3.087591 0.000000 19 H 3.664468 2.975672 1.097409 0.000000 20 H 3.419597 3.619620 1.097438 1.764569 0.000000 21 H 4.967333 3.952092 1.090965 1.790542 1.786036 22 O 7.917902 4.267120 4.687839 5.339965 5.373810 23 H 7.268377 3.604251 5.227579 5.770477 5.653050 24 C 5.548985 2.731702 5.125286 5.370267 5.273567 25 C 6.390753 2.998236 5.861769 5.941977 6.205718 26 C 7.098845 4.182817 7.127041 7.118913 7.410760 27 C 7.072636 4.958557 7.707772 7.734805 7.803978 28 C 6.309076 4.774009 7.144292 7.284950 7.068386 29 C 5.506784 3.806875 5.898082 6.156760 5.803715 30 H 5.179598 4.211002 5.755061 6.121321 5.472881 31 N 6.744530 6.034656 8.135565 8.295002 7.893399 32 O 7.660114 6.962934 9.236252 9.322937 9.027679 33 O 6.436488 6.293641 7.969524 8.221855 7.575901 34 H 7.843030 5.956360 8.739658 8.718346 8.819358 35 H 7.899971 4.779364 7.820416 7.732959 8.205055 36 H 6.746603 2.785767 5.657741 5.705078 6.182592 37 H 5.121261 3.053583 3.977932 4.608470 3.911617 21 22 23 24 25 21 H 0.000000 22 O 4.649000 0.000000 23 H 5.670254 2.447152 0.000000 24 C 5.982872 4.714171 2.648361 0.000000 25 C 6.675085 4.935167 2.908408 1.403459 0.000000 26 C 7.990504 6.244162 4.112409 2.435059 1.396023 27 C 8.643373 7.193376 4.904338 2.820373 2.420225 28 C 8.102014 7.020218 4.727344 2.405224 2.756156 29 C 6.822987 5.907248 3.751794 1.397476 2.414260 30 H 6.668107 6.158808 4.174999 2.168971 3.408718 31 N 9.118125 8.296479 5.999819 3.749726 4.231524 32 O 10.234932 9.291072 6.938629 4.721688 4.925153 33 O 8.932756 8.436728 6.254895 4.116039 4.923173 34 H 9.691069 8.212317 5.906525 3.902986 3.414416 35 H 8.642474 6.684718 4.707472 3.416163 2.154496 36 H 6.361367 4.321391 2.669369 2.154094 1.086289 37 H 4.700170 4.002628 2.636407 2.139390 3.413419 26 27 28 29 30 26 C 0.000000 27 C 1.393807 0.000000 28 C 2.390229 1.392469 0.000000 29 C 2.799019 2.442116 1.393119 0.000000 30 H 3.882265 3.411958 2.145784 1.083662 0.000000 31 N 3.739153 2.468711 1.475374 2.468319 2.659832 32 O 4.110807 2.718597 2.317773 3.566019 3.880797 33 O 4.707819 3.566218 2.318565 2.719427 2.391417 34 H 2.172811 1.083011 2.146418 3.412627 4.287332 35 H 1.085928 2.149895 3.378707 3.884916 4.968190 36 H 2.153809 3.402270 3.842413 3.396325 4.307958 37 H 4.564032 4.804242 3.976731 2.593145 2.374219 31 32 33 34 35 31 N 0.000000 32 O 1.230869 0.000000 33 O 1.230000 2.180433 0.000000 34 H 2.663340 2.393777 3.883508 0.000000 35 H 4.615455 4.774916 5.670333 2.508016 0.000000 36 H 5.317772 5.989486 5.987076 4.313993 2.479010 37 H 4.925090 6.098432 4.751272 5.859833 5.520809 36 37 36 H 0.000000 37 H 3.765614 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.768511 -1.080459 -0.388069 2 7 0 -1.497499 -2.292299 -0.040159 3 6 0 -2.870560 -2.413925 -0.133521 4 7 0 -3.618577 -1.224012 -0.364017 5 6 0 -3.069592 -0.073943 -0.246205 6 6 0 -1.593195 0.113283 0.148931 7 6 0 -1.021969 1.423275 -0.376616 8 8 0 -0.627505 1.585869 -1.512730 9 8 0 -1.024767 2.376662 0.569544 10 6 0 -0.511936 3.675678 0.169008 11 6 0 -0.505490 4.562185 1.398935 12 1 0 -0.129378 5.555967 1.133361 13 1 0 -1.514573 4.674401 1.808368 14 1 0 0.140815 4.146594 2.178577 15 1 0 0.488621 3.538525 -0.251350 16 1 0 -1.155008 4.072019 -0.623654 17 1 0 -1.548662 0.129212 1.245635 18 6 0 -3.909743 1.154061 -0.459709 19 1 0 -3.852387 1.818179 0.412050 20 1 0 -3.540345 1.723412 -1.322122 21 1 0 -4.946362 0.862673 -0.634977 22 8 0 -3.429111 -3.487823 -0.015030 23 1 0 -1.003110 -3.174922 -0.086917 24 6 0 0.639866 -1.115832 0.186198 25 6 0 0.883397 -1.608824 1.477456 26 6 0 2.174188 -1.618204 2.009106 27 6 0 3.246602 -1.132707 1.262836 28 6 0 2.989957 -0.645459 -0.016106 29 6 0 1.711052 -0.629822 -0.568319 30 1 0 1.564627 -0.234130 -1.566472 31 7 0 4.115482 -0.131802 -0.819896 32 8 0 5.233803 -0.142172 -0.305807 33 8 0 3.868858 0.274823 -1.954239 34 1 0 4.259654 -1.128403 1.645743 35 1 0 2.346237 -2.007530 3.008137 36 1 0 0.054694 -1.997398 2.062507 37 1 0 -0.695282 -0.956535 -1.477831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3450203 0.2022664 0.1484056 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.2343524037 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000174 0.000607 -0.003407 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82078099 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0091 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 0.000345010 0.000189520 0.000448164 2 7 0.000654639 -0.000213517 -0.000220716 3 6 -0.001837122 0.000049713 0.000643693 4 7 0.001247315 0.000095995 -0.000538470 5 6 -0.000071634 -0.000420405 0.000059524 6 6 -0.000409605 0.000131653 0.000672265 7 6 0.000457762 0.000110113 -0.000251755 8 8 -0.000105314 0.000022296 -0.000063240 9 8 -0.000434785 -0.000186693 0.000458695 10 6 0.000173308 0.000337893 -0.000702487 11 6 0.000039128 -0.000004765 0.000087435 12 1 -0.000012859 -0.000038860 0.000066282 13 1 -0.000052141 -0.000007283 -0.000066750 14 1 0.000064532 0.000088114 -0.000003838 15 1 0.000101161 -0.000097410 0.000102872 16 1 -0.000148916 -0.000123782 0.000089903 17 1 0.000057325 0.000069431 -0.000057363 18 6 0.000044081 0.000001252 -0.000150032 19 1 -0.000128493 0.000099155 0.000095072 20 1 0.000080439 0.000054415 0.000031006 21 1 -0.000078436 0.000028569 -0.000053891 22 8 0.000243628 -0.000085314 -0.000352479 23 1 -0.000040532 0.000120301 0.000071898 24 6 -0.000088282 -0.000266893 -0.000159036 25 6 -0.000158851 0.000145949 -0.000115268 26 6 -0.000054774 0.000165960 -0.000125207 27 6 0.000197034 -0.000136533 0.000175798 28 6 -0.000147581 0.000149324 -0.000309480 29 6 -0.000054048 -0.000118458 -0.000122647 30 1 -0.000026247 -0.000090099 0.000079213 31 7 -0.000394910 0.000119121 0.000025596 32 8 0.000470072 0.000234049 0.000205790 33 8 0.000076232 -0.000457313 0.000072212 34 1 0.000072461 0.000087924 0.000061157 35 1 0.000050470 0.000097042 0.000001901 36 1 -0.000028560 0.000031669 -0.000048331 37 1 -0.000101506 -0.000182134 -0.000107482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837122 RMS 0.000306346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103288 RMS 0.000146440 Search for a local minimum. Step number 12 out of a maximum of 202 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 8 9 10 11 12 DE= -2.00D-05 DEPred=-1.88D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.6971D+00 2.1374D-01 Trust test= 1.07D+00 RLast= 7.12D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00258 0.00309 0.00349 0.00427 0.00577 Eigenvalues --- 0.00642 0.00648 0.01345 0.01735 0.01778 Eigenvalues --- 0.01884 0.02126 0.02183 0.02627 0.02789 Eigenvalues --- 0.02802 0.02819 0.02838 0.02845 0.02850 Eigenvalues --- 0.02857 0.04094 0.04476 0.04718 0.05250 Eigenvalues --- 0.05330 0.05407 0.05471 0.05631 0.05666 Eigenvalues --- 0.06253 0.06603 0.06978 0.07315 0.07421 Eigenvalues --- 0.11086 0.11489 0.12875 0.13636 0.14817 Eigenvalues --- 0.15667 0.15971 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16011 0.16037 0.16272 Eigenvalues --- 0.16529 0.19130 0.20934 0.21900 0.21999 Eigenvalues --- 0.23301 0.23490 0.24759 0.24787 0.24981 Eigenvalues --- 0.24997 0.25024 0.25037 0.25110 0.25362 Eigenvalues --- 0.25483 0.27912 0.28952 0.29766 0.30327 Eigenvalues --- 0.30596 0.31323 0.31562 0.31757 0.31807 Eigenvalues --- 0.31919 0.31961 0.32020 0.32058 0.32165 Eigenvalues --- 0.32192 0.32254 0.32583 0.33272 0.33293 Eigenvalues --- 0.33346 0.33740 0.38344 0.40222 0.42174 Eigenvalues --- 0.44817 0.49380 0.50279 0.50502 0.51078 Eigenvalues --- 0.53318 0.55938 0.56358 0.56732 0.61297 Eigenvalues --- 0.75480 0.94476 0.98786 1.00028 1.03646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.91697347D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05571 -1.07064 -0.22288 0.15026 0.10191 RFO-DIIS coefs: -0.01438 Iteration 1 RMS(Cart)= 0.01673172 RMS(Int)= 0.00013334 Iteration 2 RMS(Cart)= 0.00019150 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75215 -0.00021 -0.00020 -0.00038 -0.00057 2.75157 R2 2.92358 -0.00032 0.00004 -0.00036 -0.00033 2.92325 R3 2.87497 0.00019 -0.00041 0.00094 0.00053 2.87550 R4 2.07724 -0.00013 0.00006 -0.00019 -0.00013 2.07711 R5 2.61084 -0.00041 0.00065 -0.00063 0.00003 2.61086 R6 1.91379 0.00006 0.00002 0.00018 0.00021 1.91400 R7 2.69148 0.00110 -0.00303 0.00294 -0.00009 2.69140 R8 2.29839 -0.00036 0.00016 -0.00033 -0.00018 2.29821 R9 2.41850 -0.00018 -0.00016 -0.00003 -0.00019 2.41830 R10 2.90977 -0.00021 -0.00019 -0.00014 -0.00032 2.90945 R11 2.84052 0.00002 -0.00004 0.00014 0.00010 2.84062 R12 2.87746 0.00030 0.00015 0.00074 0.00088 2.87835 R13 2.07440 -0.00006 0.00008 -0.00010 -0.00003 2.07437 R14 2.29335 0.00008 0.00005 0.00007 0.00012 2.29347 R15 2.53827 -0.00013 0.00002 -0.00021 -0.00018 2.53809 R16 2.74555 0.00046 -0.00051 0.00129 0.00078 2.74633 R17 2.86507 -0.00005 -0.00005 -0.00009 -0.00014 2.86493 R18 2.06718 -0.00015 0.00040 -0.00030 0.00010 2.06727 R19 2.06918 -0.00019 -0.00020 -0.00030 -0.00049 2.06869 R20 2.06974 -0.00007 -0.00008 -0.00002 -0.00010 2.06964 R21 2.06878 -0.00007 0.00011 -0.00016 -0.00006 2.06872 R22 2.06860 -0.00011 -0.00002 -0.00011 -0.00013 2.06847 R23 2.07380 -0.00018 0.00004 -0.00028 -0.00024 2.07357 R24 2.07386 0.00000 0.00021 -0.00017 0.00004 2.07389 R25 2.06163 -0.00008 -0.00008 0.00002 -0.00006 2.06156 R26 2.65215 -0.00033 0.00013 -0.00026 -0.00014 2.65201 R27 2.64085 -0.00002 0.00011 0.00003 0.00015 2.64099 R28 2.63810 -0.00026 -0.00020 -0.00007 -0.00027 2.63784 R29 2.05279 -0.00006 0.00001 -0.00012 -0.00011 2.05268 R30 2.63391 -0.00031 0.00016 -0.00040 -0.00023 2.63368 R31 2.05211 -0.00010 0.00001 -0.00010 -0.00009 2.05201 R32 2.63138 -0.00007 -0.00015 0.00017 0.00002 2.63140 R33 2.04659 -0.00013 -0.00013 -0.00003 -0.00016 2.04643 R34 2.63261 -0.00012 0.00015 -0.00007 0.00008 2.63269 R35 2.78805 -0.00035 -0.00023 -0.00062 -0.00084 2.78721 R36 2.04782 -0.00011 -0.00013 -0.00001 -0.00015 2.04768 R37 2.32600 -0.00055 0.00022 -0.00039 -0.00017 2.32583 R38 2.32436 -0.00045 0.00025 -0.00033 -0.00007 2.32429 A1 1.86743 -0.00000 -0.00000 0.00031 0.00030 1.86773 A2 1.93249 0.00012 0.00007 0.00031 0.00038 1.93286 A3 1.94334 0.00004 0.00091 -0.00047 0.00044 1.94377 A4 1.96101 -0.00017 -0.00092 -0.00019 -0.00111 1.95990 A5 1.86778 0.00006 -0.00034 0.00056 0.00022 1.86800 A6 1.89143 -0.00005 0.00028 -0.00051 -0.00023 1.89120 A7 2.15864 0.00012 -0.00021 0.00025 0.00002 2.15866 A8 2.05987 -0.00004 -0.00132 -0.00020 -0.00152 2.05834 A9 1.98812 -0.00009 -0.00133 -0.00040 -0.00172 1.98640 A10 2.04804 -0.00006 0.00053 0.00001 0.00054 2.04859 A11 2.12651 0.00023 -0.00075 0.00051 -0.00022 2.12629 A12 2.10859 -0.00018 0.00015 -0.00052 -0.00036 2.10824 A13 2.10665 -0.00028 0.00079 -0.00059 0.00017 2.10682 A14 2.14622 0.00004 0.00051 0.00006 0.00055 2.14676 A15 2.07294 0.00000 0.00033 -0.00047 -0.00014 2.07280 A16 2.06353 -0.00005 -0.00081 0.00041 -0.00040 2.06313 A17 1.90521 0.00022 0.00112 0.00064 0.00175 1.90696 A18 1.92202 -0.00004 -0.00043 0.00065 0.00022 1.92224 A19 1.91384 -0.00001 0.00088 -0.00053 0.00035 1.91419 A20 1.95599 -0.00010 -0.00032 0.00005 -0.00027 1.95572 A21 1.87239 -0.00007 -0.00074 -0.00011 -0.00084 1.87155 A22 1.89349 0.00000 -0.00049 -0.00075 -0.00125 1.89224 A23 2.16556 0.00005 0.00056 -0.00029 0.00027 2.16583 A24 1.94630 -0.00006 0.00010 -0.00014 -0.00005 1.94625 A25 2.17126 0.00001 -0.00069 0.00046 -0.00022 2.17103 A26 2.02605 0.00005 -0.00087 0.00063 -0.00024 2.02581 A27 1.87617 -0.00003 -0.00028 -0.00002 -0.00029 1.87588 A28 1.89304 -0.00004 -0.00037 -0.00059 -0.00096 1.89207 A29 1.89220 -0.00002 0.00124 -0.00075 0.00049 1.89269 A30 1.96184 0.00004 -0.00045 0.00026 -0.00019 1.96165 A31 1.95855 0.00005 0.00056 0.00045 0.00102 1.95957 A32 1.88009 0.00000 -0.00065 0.00056 -0.00010 1.87999 A33 1.91272 0.00002 0.00012 0.00011 0.00023 1.91295 A34 1.93844 0.00006 -0.00040 0.00025 -0.00015 1.93828 A35 1.93724 -0.00001 0.00027 -0.00013 0.00014 1.93738 A36 1.89042 -0.00003 0.00002 -0.00009 -0.00008 1.89034 A37 1.89065 -0.00001 0.00009 -0.00015 -0.00006 1.89059 A38 1.89311 -0.00002 -0.00009 -0.00000 -0.00009 1.89302 A39 1.93088 -0.00009 -0.00038 0.00026 -0.00012 1.93076 A40 1.92551 0.00012 0.00077 -0.00042 0.00035 1.92586 A41 1.91315 -0.00003 -0.00006 0.00000 -0.00006 1.91309 A42 1.86785 0.00001 -0.00044 0.00041 -0.00003 1.86782 A43 1.91656 0.00006 -0.00003 0.00027 0.00023 1.91680 A44 1.90938 -0.00008 0.00014 -0.00052 -0.00037 1.90901 A45 2.11308 -0.00012 -0.00008 -0.00006 -0.00014 2.11294 A46 2.09174 0.00016 0.00017 0.00020 0.00037 2.09211 A47 2.07820 -0.00004 -0.00009 -0.00015 -0.00024 2.07796 A48 2.10969 0.00006 0.00012 0.00015 0.00026 2.10995 A49 2.08151 -0.00004 -0.00046 0.00002 -0.00044 2.08106 A50 2.09192 -0.00002 0.00035 -0.00016 0.00018 2.09211 A51 2.10038 0.00004 0.00005 -0.00002 0.00004 2.10041 A52 2.09354 -0.00007 -0.00007 -0.00014 -0.00021 2.09333 A53 2.08927 0.00003 0.00002 0.00016 0.00018 2.08945 A54 2.06217 0.00003 -0.00018 0.00008 -0.00009 2.06208 A55 2.13151 0.00000 0.00035 -0.00003 0.00032 2.13183 A56 2.08949 -0.00003 -0.00017 -0.00005 -0.00023 2.08926 A57 2.13790 -0.00009 0.00024 -0.00019 0.00006 2.13796 A58 2.07328 0.00004 -0.00015 0.00013 -0.00002 2.07326 A59 2.07199 0.00006 -0.00010 0.00006 -0.00004 2.07195 A60 2.07802 0.00001 -0.00014 0.00012 -0.00003 2.07800 A61 2.11850 -0.00002 0.00045 -0.00026 0.00020 2.11870 A62 2.08662 0.00002 -0.00031 0.00014 -0.00017 2.08645 A63 2.05177 -0.00008 0.00025 -0.00037 -0.00012 2.05164 A64 2.05394 -0.00004 0.00014 -0.00031 -0.00017 2.05377 A65 2.17747 0.00013 -0.00039 0.00069 0.00030 2.17777 D1 0.71580 0.00005 0.00207 -0.00042 0.00164 0.71744 D2 -2.86183 0.00001 -0.00595 -0.00147 -0.00742 -2.86926 D3 2.85811 -0.00008 0.00097 -0.00027 0.00070 2.85882 D4 -0.71951 -0.00013 -0.00705 -0.00132 -0.00837 -0.72788 D5 -1.31951 -0.00004 0.00199 -0.00102 0.00097 -1.31855 D6 1.38605 -0.00008 -0.00603 -0.00207 -0.00810 1.37794 D7 -0.82079 -0.00002 0.00363 0.00049 0.00412 -0.81667 D8 -2.97510 -0.00001 0.00357 -0.00043 0.00315 -2.97195 D9 1.22577 0.00002 0.00389 0.00043 0.00433 1.23010 D10 -2.94526 -0.00006 0.00411 0.00002 0.00413 -2.94112 D11 1.18363 -0.00006 0.00405 -0.00090 0.00316 1.18678 D12 -0.89869 -0.00003 0.00437 -0.00004 0.00434 -0.89436 D13 1.26390 0.00006 0.00451 0.00040 0.00491 1.26881 D14 -0.89040 0.00006 0.00445 -0.00052 0.00393 -0.88647 D15 -2.97272 0.00009 0.00477 0.00034 0.00511 -2.96761 D16 -0.70941 0.00006 0.00533 -0.00032 0.00501 -0.70439 D17 2.45211 0.00007 0.00544 0.00006 0.00550 2.45762 D18 1.37755 0.00003 0.00476 0.00015 0.00491 1.38246 D19 -1.74412 0.00004 0.00487 0.00053 0.00540 -1.73872 D20 -2.84554 -0.00003 0.00398 0.00040 0.00438 -2.84116 D21 0.31597 -0.00002 0.00409 0.00079 0.00487 0.32085 D22 -0.19122 -0.00019 -0.00763 -0.00046 -0.00809 -0.19931 D23 2.95990 0.00011 -0.00454 -0.00009 -0.00463 2.95527 D24 -2.91273 -0.00016 0.00012 0.00051 0.00062 -2.91211 D25 0.23839 0.00015 0.00321 0.00088 0.00408 0.24248 D26 -0.21507 0.00022 0.00695 0.00111 0.00805 -0.20702 D27 2.91710 -0.00008 0.00389 0.00075 0.00463 2.92173 D28 -0.00340 -0.00009 -0.00105 -0.00071 -0.00177 -0.00518 D29 -3.11034 -0.00016 -0.00178 -0.00045 -0.00223 -3.11258 D30 0.55079 -0.00002 -0.00400 -0.00021 -0.00422 0.54657 D31 2.68480 0.00002 -0.00399 0.00109 -0.00290 2.68190 D32 -1.52180 -0.00008 -0.00524 0.00013 -0.00512 -1.52692 D33 -2.62528 0.00005 -0.00326 -0.00049 -0.00376 -2.62904 D34 -0.49127 0.00008 -0.00324 0.00081 -0.00244 -0.49370 D35 1.58532 -0.00002 -0.00450 -0.00015 -0.00465 1.58066 D36 2.18054 0.00003 -0.00181 0.00201 0.00020 2.18075 D37 -2.03919 0.00006 -0.00210 0.00242 0.00031 -2.03887 D38 0.06450 0.00003 -0.00148 0.00151 0.00003 0.06453 D39 -0.92805 -0.00004 -0.00252 0.00227 -0.00025 -0.92831 D40 1.13540 -0.00000 -0.00282 0.00268 -0.00014 1.13526 D41 -3.04410 -0.00004 -0.00220 0.00177 -0.00043 -3.04452 D42 0.71430 0.00004 -0.00077 0.00005 -0.00072 0.71358 D43 -2.43982 0.00010 -0.00249 0.00221 -0.00028 -2.44010 D44 -1.41010 -0.00014 -0.00167 -0.00126 -0.00292 -1.41303 D45 1.71896 -0.00008 -0.00339 0.00090 -0.00248 1.71648 D46 2.80897 0.00000 -0.00025 -0.00068 -0.00093 2.80804 D47 -0.34515 0.00007 -0.00197 0.00148 -0.00049 -0.34564 D48 -3.13065 0.00000 0.00299 -0.00043 0.00256 -3.12808 D49 -0.00163 0.00007 0.00127 0.00173 0.00301 0.00138 D50 -3.06773 -0.00012 -0.03092 -0.00027 -0.03119 -3.09891 D51 -0.94236 -0.00011 -0.03184 -0.00031 -0.03215 -0.97450 D52 1.09452 -0.00015 -0.03214 -0.00038 -0.03252 1.06200 D53 -3.13539 -0.00002 -0.00152 -0.00202 -0.00354 -3.13893 D54 -1.04737 -0.00002 -0.00168 -0.00190 -0.00358 -1.05095 D55 1.06023 -0.00001 -0.00188 -0.00183 -0.00370 1.05653 D56 1.06590 0.00002 -0.00061 -0.00143 -0.00205 1.06386 D57 -3.12926 0.00003 -0.00077 -0.00132 -0.00209 -3.13135 D58 -1.02166 0.00003 -0.00097 -0.00124 -0.00221 -1.02387 D59 -1.05647 -0.00004 0.00015 -0.00268 -0.00253 -1.05900 D60 1.03155 -0.00004 -0.00000 -0.00257 -0.00257 1.02899 D61 3.13916 -0.00003 -0.00020 -0.00249 -0.00269 3.13647 D62 -3.12227 0.00002 0.00008 0.00067 0.00075 -3.12152 D63 0.03138 0.00001 0.00038 0.00009 0.00048 0.03186 D64 -0.00045 0.00001 -0.00002 0.00029 0.00028 -0.00018 D65 -3.12999 -0.00000 0.00028 -0.00028 -0.00000 -3.12999 D66 3.11939 -0.00002 -0.00012 -0.00065 -0.00078 3.11861 D67 -0.01184 -0.00003 -0.00034 -0.00088 -0.00122 -0.01306 D68 -0.00268 -0.00001 -0.00002 -0.00028 -0.00030 -0.00297 D69 -3.13390 -0.00002 -0.00024 -0.00050 -0.00074 -3.13464 D70 0.00251 -0.00000 -0.00002 -0.00011 -0.00013 0.00238 D71 -3.13650 -0.00001 -0.00008 -0.00018 -0.00025 -3.13675 D72 3.13197 0.00001 -0.00033 0.00048 0.00015 3.13211 D73 -0.00704 0.00001 -0.00038 0.00041 0.00002 -0.00701 D74 -0.00133 -0.00001 0.00010 -0.00010 0.00000 -0.00133 D75 -3.13901 0.00001 0.00028 0.00007 0.00034 -3.13866 D76 3.13768 -0.00000 0.00015 -0.00003 0.00013 3.13781 D77 0.00000 0.00001 0.00033 0.00014 0.00047 0.00047 D78 -0.00191 0.00001 -0.00014 0.00011 -0.00003 -0.00194 D79 -3.13849 0.00000 -0.00002 0.00002 0.00000 -3.13849 D80 3.13586 -0.00001 -0.00031 -0.00005 -0.00036 3.13550 D81 -0.00071 -0.00001 -0.00019 -0.00014 -0.00033 -0.00104 D82 0.00394 -0.00000 0.00010 0.00008 0.00018 0.00412 D83 3.13536 0.00001 0.00032 0.00030 0.00062 3.13598 D84 3.14052 0.00000 -0.00002 0.00017 0.00015 3.14067 D85 -0.01125 0.00002 0.00020 0.00039 0.00059 -0.01066 D86 -0.01830 -0.00011 0.00311 -0.00103 0.00208 -0.01622 D87 3.12273 0.00013 0.00059 0.00144 0.00204 3.12477 D88 3.12812 -0.00012 0.00323 -0.00112 0.00211 3.13023 D89 -0.01403 0.00013 0.00071 0.00136 0.00207 -0.01197 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.096429 0.001800 NO RMS Displacement 0.016755 0.001200 NO Predicted change in Energy=-9.033222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100375 -0.184245 0.115138 2 7 0 0.181808 -0.428710 1.548227 3 6 0 1.253205 -0.044517 2.331392 4 7 0 2.429438 0.397328 1.660819 5 6 0 2.567521 0.223685 0.400485 6 6 0 1.503304 -0.466027 -0.472524 7 6 0 1.566640 -0.004766 -1.922775 8 8 0 1.074666 1.027030 -2.330589 9 8 0 2.246798 -0.874895 -2.687089 10 6 0 2.382994 -0.521781 -4.090240 11 6 0 3.121466 -1.654793 -4.775349 12 1 0 3.245958 -1.422551 -5.838384 13 1 0 4.113850 -1.799626 -4.336476 14 1 0 2.564833 -2.593507 -4.691098 15 1 0 1.383205 -0.364636 -4.505527 16 1 0 2.924598 0.427168 -4.157563 17 1 0 1.706890 -1.544270 -0.442332 18 6 0 3.842849 0.673098 -0.256141 19 1 0 4.308873 -0.156037 -0.803304 20 1 0 3.636940 1.465054 -0.987454 21 1 0 4.531599 1.050001 0.501287 22 8 0 1.209158 -0.090958 3.545868 23 1 0 -0.684987 -0.529943 2.062299 24 6 0 -0.976277 -1.052347 -0.519393 25 6 0 -1.153643 -2.388150 -0.127396 26 6 0 -2.126671 -3.188304 -0.728609 27 6 0 -2.940036 -2.671143 -1.735257 28 6 0 -2.752248 -1.344673 -2.115003 29 6 0 -1.790307 -0.526651 -1.526445 30 1 0 -1.681715 0.497661 -1.862819 31 7 0 -3.607970 -0.781684 -3.176228 32 8 0 -4.442250 -1.526625 -3.689898 33 8 0 -3.436712 0.397059 -3.482884 34 1 0 -3.705448 -3.264763 -2.219499 35 1 0 -2.253619 -4.218638 -0.410129 36 1 0 -0.529884 -2.796518 0.662577 37 1 0 -0.132839 0.868326 -0.099002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456069 0.000000 3 C 2.502063 1.381609 0.000000 4 N 2.855151 2.397260 1.424225 0.000000 5 C 2.516871 2.726639 2.351119 1.279712 0.000000 6 C 1.546918 2.414783 2.846430 2.480778 1.539612 7 C 2.516990 3.761030 4.265883 3.707863 2.539978 8 O 2.897932 4.238111 4.786873 4.261838 3.214458 9 O 3.596749 4.732987 5.182847 4.533896 3.292849 10 C 4.796821 6.053610 6.537703 5.824225 4.555917 11 C 5.933495 7.080429 7.522575 6.790755 5.533966 12 H 6.846351 8.058458 8.521459 7.759942 6.487977 13 H 6.207601 7.209029 7.464862 6.605407 5.378077 14 H 5.914220 7.020992 7.585056 7.022127 5.819002 15 H 4.798827 6.172147 6.845643 6.300716 5.081110 16 H 5.158104 6.388386 6.717334 5.839490 4.576539 17 H 2.177460 2.744572 3.185692 2.952139 2.139320 18 C 3.857330 4.227640 3.730489 2.397606 1.503193 19 H 4.307642 4.757805 4.379025 3.148078 2.150721 20 H 4.055020 4.685505 4.356114 3.100234 2.147330 21 H 4.616083 4.712044 3.910898 2.487887 2.133205 22 O 3.606661 2.271583 1.216162 2.298024 3.440579 23 H 2.127848 1.012843 2.016095 3.274242 3.729396 24 C 1.521648 2.450539 3.756765 4.295786 3.877233 25 C 2.547270 2.903541 4.163072 4.878019 4.576833 26 C 3.833539 4.257748 5.538101 6.270905 5.912019 27 C 4.341973 5.055263 6.404691 7.055501 6.578344 28 C 3.802313 4.781938 6.124091 6.643889 6.089940 29 C 2.527196 3.654099 4.937441 5.368299 4.823560 30 H 2.748300 3.995762 5.147729 5.415502 4.822200 31 N 4.994182 6.066918 7.382975 7.825432 7.206965 32 O 6.075832 7.072856 8.419666 8.919185 8.302512 33 O 5.078845 6.252013 7.483055 7.801884 7.152722 34 H 5.424427 6.111441 7.461155 8.130473 7.640924 35 H 4.700375 4.912232 6.102216 6.893983 6.605659 36 H 2.742424 2.626290 3.679383 4.467071 4.334079 37 H 1.099159 2.120063 2.942994 3.143894 2.820815 6 7 8 9 10 6 C 0.000000 7 C 1.523156 0.000000 8 O 2.421850 1.213652 0.000000 9 O 2.371551 1.343099 2.262366 0.000000 10 C 3.723551 2.373108 2.684568 1.453297 0.000000 11 C 4.748254 3.643795 4.166342 2.394601 1.516057 12 H 5.722258 4.490235 4.797872 3.350956 2.147580 13 H 4.850110 3.941542 4.609794 2.657347 2.165498 14 H 4.842456 3.919385 4.571748 2.659102 2.164750 15 H 4.036065 2.614146 2.600439 2.076746 1.093954 16 H 4.049369 2.650452 2.668318 2.077757 1.094701 17 H 1.097710 2.140434 3.252200 2.403851 3.848355 18 C 2.611111 2.901430 3.477274 3.294415 4.273082 19 H 2.841958 2.965794 3.767272 2.884017 3.827104 20 H 2.923462 2.705797 2.925940 3.208834 3.891937 21 H 3.523809 3.972354 4.468830 4.369358 5.307460 22 O 4.046562 5.480992 5.983371 6.367182 7.737806 23 H 3.349332 4.607217 4.981768 5.592051 6.875050 24 C 2.548389 3.087610 3.436656 3.888265 4.931242 25 C 3.297429 4.037803 4.634962 4.517186 5.629856 26 C 4.544567 5.020109 5.530275 5.321159 6.224788 27 C 5.118623 5.239739 5.490787 5.570973 6.204866 28 C 4.645372 4.526047 4.507408 5.053556 5.563221 29 C 3.458655 3.420312 3.356880 4.215042 4.897909 30 H 3.606377 3.287528 2.845466 4.242233 4.745790 31 N 5.790922 5.380645 5.090544 5.875904 6.065857 32 O 6.842950 6.445583 6.229385 6.795126 6.910423 33 O 5.849012 5.256324 4.698636 5.878217 5.923017 34 H 6.165706 6.205686 6.425054 6.431122 6.934893 35 H 5.310410 5.885508 6.502514 6.051357 6.979123 36 H 3.294464 4.344346 5.114014 4.756349 6.020678 37 H 2.144057 2.641339 2.542290 3.924243 4.918516 11 12 13 14 15 11 C 0.000000 12 H 1.095207 0.000000 13 H 1.094720 1.775147 0.000000 14 H 1.094588 1.775200 1.776361 0.000000 15 H 2.181481 2.523002 3.089368 2.529535 0.000000 16 H 2.180590 2.519898 2.530798 3.088457 1.767463 17 H 4.559416 5.612568 4.585087 4.459706 4.243332 18 C 5.134463 5.992450 4.778801 5.654456 5.018369 19 H 4.408326 5.299610 3.901631 4.908958 4.723293 20 H 4.934299 5.658856 4.701226 5.598063 4.561132 21 H 6.094857 6.925158 5.630173 6.641098 6.081264 22 O 8.680158 9.694631 8.572522 8.714827 8.057925 23 H 7.906187 8.869603 8.098472 7.773544 6.887749 24 C 5.938652 6.801174 6.406086 5.684870 4.682880 25 C 6.357502 7.273531 6.768250 5.890383 5.449610 26 C 6.802257 7.621865 7.340929 6.169709 5.878558 27 C 6.856890 7.527361 7.568566 6.248729 5.628925 28 C 6.455550 7.060319 7.230853 6.038808 4.876172 29 C 5.996131 6.690247 6.661517 5.766642 4.355727 30 H 6.015515 6.616214 6.707091 5.965538 4.137777 31 N 6.971715 7.380658 7.874572 6.609163 5.181968 32 O 7.642279 7.983443 8.584838 7.158201 5.995948 33 O 6.992157 7.315561 7.909806 6.813355 4.985738 34 H 7.465327 8.050597 8.232231 6.773168 6.287372 35 H 7.383765 8.217627 7.862092 6.647197 6.697172 36 H 6.648829 7.642464 6.895549 6.187109 6.023559 37 H 6.230959 7.043074 6.565708 6.352091 4.820379 16 17 18 19 20 16 H 0.000000 17 H 4.378621 0.000000 18 C 4.015565 3.084430 0.000000 19 H 3.675241 2.971162 1.097283 0.000000 20 H 3.410899 3.616391 1.097457 1.764466 0.000000 21 H 4.967420 3.949638 1.090931 1.790558 1.785787 22 O 7.909111 4.273826 4.687790 5.341139 5.372737 23 H 7.254781 3.608755 5.227214 5.769759 5.653323 24 C 5.535528 2.728976 5.125469 5.368126 5.276188 25 C 6.387513 2.998995 5.861122 5.939550 6.207783 26 C 7.095399 4.181028 7.125224 7.114523 7.412149 27 C 7.061235 4.953325 7.705794 7.729229 7.805380 28 C 6.287930 4.766716 7.142974 7.279618 7.070195 29 C 5.482963 3.800163 5.897925 6.153071 5.806239 30 H 5.146741 4.203559 5.756127 6.118581 5.476331 31 N 6.715564 6.025236 8.133757 8.288462 7.894764 32 O 7.635867 6.954058 9.234302 9.316280 9.029211 33 O 6.397060 6.282544 7.967439 8.214630 7.576565 34 H 7.832238 5.950783 8.737179 8.712010 8.820417 35 H 7.901944 4.779008 7.817910 7.728235 8.205873 36 H 6.749767 2.791435 5.657126 5.703903 6.184337 37 H 5.100438 3.053375 3.983579 4.612392 3.918758 21 22 23 24 25 21 H 0.000000 22 O 4.648642 0.000000 23 H 5.669723 2.445704 0.000000 24 C 5.983173 4.714524 2.650074 0.000000 25 C 6.673688 4.934854 2.909868 1.403386 0.000000 26 C 7.988019 6.244394 4.115155 2.435055 1.395882 27 C 8.641434 7.194681 4.908300 2.820492 2.420021 28 C 8.101474 7.022107 4.731512 2.405306 2.755897 29 C 6.823784 5.908889 3.755107 1.397553 2.414096 30 H 6.670784 6.160966 4.178036 2.169092 3.408586 31 N 9.117664 8.298699 6.004113 3.749379 4.230820 32 O 10.234012 9.292785 6.942490 4.721229 4.924285 33 O 8.932746 8.439527 6.259424 4.115434 4.922306 34 H 9.688592 8.213759 5.910687 3.903014 3.414243 35 H 8.638775 6.684196 4.709562 3.415984 2.154199 36 H 6.359272 4.319455 2.668453 2.153707 1.086231 37 H 4.706415 4.000782 2.632726 2.139416 3.412841 26 27 28 29 30 26 C 0.000000 27 C 1.393685 0.000000 28 C 2.390065 1.392478 0.000000 29 C 2.798943 2.442197 1.393159 0.000000 30 H 3.882107 3.411885 2.145654 1.083583 0.000000 31 N 3.738570 2.468317 1.474929 2.467940 2.659366 32 O 4.110026 2.717938 2.317220 3.565568 3.880271 33 O 4.707130 3.565776 2.318021 2.718739 2.390554 34 H 2.172817 1.082926 2.146219 3.412528 4.287020 35 H 1.085880 2.149854 3.378595 3.884790 4.967983 36 H 2.153747 3.402082 3.842097 3.395995 4.307662 37 H 4.563772 4.804740 3.977804 2.594370 2.376439 31 32 33 34 35 31 N 0.000000 32 O 1.230778 0.000000 33 O 1.229961 2.180487 0.000000 34 H 2.662801 2.392921 3.882950 0.000000 35 H 4.615000 4.774298 5.669762 2.508287 0.000000 36 H 5.317011 5.988595 5.986104 4.313910 2.478788 37 H 4.926296 6.099291 4.752718 5.860244 5.520119 36 37 36 H 0.000000 37 H 3.764137 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.764238 -1.083986 -0.391271 2 7 0 -1.492090 -2.297055 -0.046547 3 6 0 -2.864966 -2.419921 -0.141192 4 7 0 -3.615509 -1.229377 -0.359611 5 6 0 -3.066945 -0.079529 -0.238819 6 6 0 -1.588939 0.107806 0.149521 7 6 0 -1.021313 1.419796 -0.376299 8 8 0 -0.629848 1.584574 -1.513205 9 8 0 -1.023119 2.371988 0.570929 10 6 0 -0.516574 3.673544 0.169139 11 6 0 -0.549540 4.571737 1.390036 12 1 0 -0.175998 5.566471 1.124613 13 1 0 -1.569727 4.678268 1.772504 14 1 0 0.080320 4.169785 2.189932 15 1 0 0.495424 3.543594 -0.225461 16 1 0 -1.144458 4.053926 -0.642922 17 1 0 -1.540307 0.123601 1.246039 18 6 0 -3.909296 1.148722 -0.442370 19 1 0 -3.848168 1.808602 0.432189 20 1 0 -3.545022 1.722702 -1.303917 21 1 0 -4.946421 0.857130 -0.614061 22 8 0 -3.421810 -3.495387 -0.030075 23 1 0 -0.997721 -3.179248 -0.102999 24 6 0 0.644439 -1.119055 0.183022 25 6 0 0.889140 -1.620315 1.470792 26 6 0 2.179433 -1.628853 2.003295 27 6 0 3.250598 -1.134342 1.261390 28 6 0 2.993082 -0.639007 -0.014276 29 6 0 1.714506 -0.624054 -0.567368 30 1 0 1.567686 -0.222370 -1.562982 31 7 0 4.116990 -0.115836 -0.813363 32 8 0 5.235205 -0.127975 -0.299299 33 8 0 3.869156 0.299865 -1.944104 34 1 0 4.263412 -1.129294 1.644680 35 1 0 2.351878 -2.024528 2.999707 36 1 0 0.061292 -2.015764 2.052329 37 1 0 -0.690925 -0.956773 -1.480579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447722 0.2024216 0.1482589 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.2056499226 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000848 0.000377 -0.001474 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82079832 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0091 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 0.000339520 0.000138925 0.000144523 2 7 0.000345729 -0.000133931 -0.000050537 3 6 -0.001491596 -0.000310268 0.000592532 4 7 0.001174428 0.000272311 -0.000449974 5 6 -0.000142601 -0.000232441 -0.000082926 6 6 -0.000255361 0.000095443 0.000403622 7 6 0.000248974 0.000137694 -0.000218566 8 8 -0.000049006 -0.000061200 0.000014914 9 8 -0.000247236 -0.000117220 0.000350328 10 6 0.000059822 0.000239556 -0.000467115 11 6 0.000033070 -0.000002916 0.000091481 12 1 -0.000015640 -0.000014006 0.000038663 13 1 -0.000033249 -0.000011707 -0.000052551 14 1 0.000030172 0.000056719 -0.000005938 15 1 0.000067894 -0.000069910 0.000067071 16 1 -0.000068261 -0.000088608 0.000067756 17 1 0.000015457 0.000029407 -0.000001782 18 6 0.000056414 -0.000037667 -0.000107261 19 1 -0.000067833 0.000065352 0.000055340 20 1 0.000035238 0.000040046 0.000047113 21 1 -0.000055464 0.000013200 -0.000029942 22 8 0.000153548 0.000041571 -0.000213255 23 1 -0.000012676 0.000064804 0.000052946 24 6 -0.000131433 -0.000202760 -0.000141434 25 6 -0.000021088 0.000193160 -0.000057036 26 6 -0.000081239 0.000082619 -0.000119281 27 6 0.000182818 -0.000062903 0.000164847 28 6 -0.000010518 0.000103006 -0.000155537 29 6 -0.000032159 -0.000167331 -0.000042140 30 1 0.000009488 -0.000040640 0.000055833 31 7 -0.000367711 0.000157836 0.000065246 32 8 0.000346028 0.000214044 0.000074746 33 8 0.000011320 -0.000365648 -0.000021692 34 1 0.000052013 0.000030201 0.000041871 35 1 0.000025262 0.000062429 0.000005519 36 1 -0.000018415 -0.000005777 -0.000022963 37 1 -0.000085708 -0.000113391 -0.000094422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491596 RMS 0.000242228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115197 RMS 0.000115889 Search for a local minimum. Step number 13 out of a maximum of 202 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 8 9 10 11 12 13 DE= -1.73D-05 DEPred=-9.03D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 1.6971D+00 1.8994D-01 Trust test= 1.92D+00 RLast= 6.33D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00216 0.00310 0.00317 0.00424 0.00579 Eigenvalues --- 0.00642 0.00647 0.01327 0.01744 0.01804 Eigenvalues --- 0.01884 0.02123 0.02184 0.02592 0.02785 Eigenvalues --- 0.02801 0.02819 0.02837 0.02845 0.02850 Eigenvalues --- 0.02857 0.04082 0.04482 0.04736 0.05251 Eigenvalues --- 0.05341 0.05391 0.05472 0.05576 0.05649 Eigenvalues --- 0.06254 0.06632 0.06857 0.07307 0.07472 Eigenvalues --- 0.11155 0.11546 0.12761 0.13636 0.14790 Eigenvalues --- 0.15673 0.15961 0.15991 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16042 0.16246 Eigenvalues --- 0.16474 0.19123 0.20849 0.21890 0.21996 Eigenvalues --- 0.23310 0.23479 0.24757 0.24805 0.24959 Eigenvalues --- 0.24997 0.25029 0.25039 0.25168 0.25300 Eigenvalues --- 0.25519 0.27958 0.28829 0.29274 0.30260 Eigenvalues --- 0.30470 0.31305 0.31562 0.31757 0.31793 Eigenvalues --- 0.31920 0.31961 0.32018 0.32054 0.32169 Eigenvalues --- 0.32192 0.32257 0.32496 0.33272 0.33293 Eigenvalues --- 0.33345 0.33692 0.35155 0.39911 0.41488 Eigenvalues --- 0.44817 0.48936 0.50366 0.50514 0.51259 Eigenvalues --- 0.54479 0.55880 0.56369 0.56770 0.57895 Eigenvalues --- 0.75291 0.94467 0.95819 1.00272 1.03097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.54713305D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16472 -1.25900 -0.00372 0.05919 0.01336 RFO-DIIS coefs: 0.04729 -0.02183 Iteration 1 RMS(Cart)= 0.01456613 RMS(Int)= 0.00010217 Iteration 2 RMS(Cart)= 0.00014619 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75157 -0.00001 -0.00069 0.00033 -0.00036 2.75121 R2 2.92325 -0.00028 -0.00086 -0.00050 -0.00137 2.92189 R3 2.87550 0.00009 0.00075 -0.00017 0.00058 2.87607 R4 2.07711 -0.00007 -0.00031 0.00020 -0.00011 2.07700 R5 2.61086 -0.00027 -0.00037 -0.00003 -0.00040 2.61046 R6 1.91400 0.00003 0.00024 -0.00000 0.00024 1.91424 R7 2.69140 0.00112 0.00127 0.00138 0.00266 2.69406 R8 2.29821 -0.00022 -0.00036 -0.00008 -0.00044 2.29777 R9 2.41830 -0.00005 -0.00027 0.00018 -0.00008 2.41823 R10 2.90945 -0.00016 -0.00057 -0.00021 -0.00079 2.90866 R11 2.84062 0.00001 0.00013 0.00007 0.00020 2.84083 R12 2.87835 0.00013 0.00118 -0.00029 0.00089 2.87924 R13 2.07437 -0.00003 -0.00012 0.00015 0.00002 2.07439 R14 2.29347 -0.00004 0.00016 -0.00012 0.00004 2.29351 R15 2.53809 -0.00013 -0.00034 -0.00020 -0.00054 2.53755 R16 2.74633 0.00028 0.00132 0.00012 0.00144 2.74778 R17 2.86493 -0.00005 -0.00023 -0.00012 -0.00035 2.86458 R18 2.06727 -0.00010 -0.00018 0.00012 -0.00005 2.06722 R19 2.06869 -0.00012 -0.00070 0.00011 -0.00059 2.06810 R20 2.06964 -0.00004 -0.00020 0.00010 -0.00009 2.06955 R21 2.06872 -0.00005 -0.00018 0.00007 -0.00011 2.06861 R22 2.06847 -0.00006 -0.00027 0.00013 -0.00014 2.06833 R23 2.07357 -0.00011 -0.00044 0.00010 -0.00034 2.07322 R24 2.07389 -0.00001 -0.00002 0.00006 0.00004 2.07394 R25 2.06156 -0.00005 -0.00017 0.00007 -0.00010 2.06146 R26 2.65201 -0.00028 -0.00034 -0.00021 -0.00055 2.65146 R27 2.64099 -0.00007 0.00016 -0.00019 -0.00003 2.64097 R28 2.63784 -0.00014 -0.00037 0.00009 -0.00028 2.63755 R29 2.05268 -0.00003 -0.00019 0.00014 -0.00005 2.05263 R30 2.63368 -0.00023 -0.00042 -0.00009 -0.00052 2.63317 R31 2.05201 -0.00006 -0.00022 0.00010 -0.00012 2.05189 R32 2.63140 -0.00002 0.00005 0.00008 0.00013 2.63153 R33 2.04643 -0.00007 -0.00031 0.00015 -0.00016 2.04627 R34 2.63269 -0.00012 0.00002 -0.00014 -0.00012 2.63257 R35 2.78721 -0.00008 -0.00116 0.00065 -0.00051 2.78670 R36 2.04768 -0.00005 -0.00028 0.00017 -0.00012 2.04756 R37 2.32583 -0.00040 -0.00042 0.00001 -0.00041 2.32542 R38 2.32429 -0.00034 -0.00030 -0.00001 -0.00031 2.32398 A1 1.86773 0.00004 0.00004 0.00038 0.00038 1.86812 A2 1.93286 0.00004 0.00052 -0.00023 0.00031 1.93317 A3 1.94377 0.00004 0.00110 -0.00007 0.00103 1.94481 A4 1.95990 -0.00011 -0.00140 -0.00007 -0.00145 1.95845 A5 1.86800 0.00002 0.00034 0.00026 0.00060 1.86861 A6 1.89120 -0.00004 -0.00058 -0.00025 -0.00084 1.89037 A7 2.15866 0.00006 0.00018 -0.00028 -0.00016 2.15850 A8 2.05834 -0.00001 -0.00154 0.00017 -0.00139 2.05696 A9 1.98640 -0.00005 -0.00176 -0.00013 -0.00191 1.98449 A10 2.04859 -0.00007 0.00041 -0.00004 0.00036 2.04895 A11 2.12629 0.00020 0.00032 0.00026 0.00059 2.12687 A12 2.10824 -0.00014 -0.00077 -0.00021 -0.00097 2.10727 A13 2.10682 -0.00025 -0.00034 -0.00029 -0.00064 2.10618 A14 2.14676 0.00006 0.00051 0.00024 0.00073 2.14749 A15 2.07280 -0.00004 -0.00012 -0.00027 -0.00038 2.07242 A16 2.06313 -0.00002 -0.00036 0.00003 -0.00032 2.06281 A17 1.90696 0.00018 0.00189 0.00001 0.00188 1.90884 A18 1.92224 -0.00007 0.00033 -0.00056 -0.00021 1.92203 A19 1.91419 -0.00002 0.00033 -0.00022 0.00010 1.91429 A20 1.95572 -0.00008 -0.00027 0.00003 -0.00023 1.95548 A21 1.87155 -0.00004 -0.00088 0.00016 -0.00071 1.87084 A22 1.89224 0.00003 -0.00144 0.00059 -0.00086 1.89138 A23 2.16583 0.00001 0.00025 -0.00021 0.00004 2.16587 A24 1.94625 -0.00005 -0.00015 -0.00005 -0.00020 1.94606 A25 2.17103 0.00005 -0.00010 0.00026 0.00017 2.17120 A26 2.02581 -0.00003 -0.00006 -0.00059 -0.00066 2.02516 A27 1.87588 -0.00002 -0.00042 -0.00012 -0.00054 1.87534 A28 1.89207 -0.00002 -0.00115 -0.00006 -0.00121 1.89086 A29 1.89269 -0.00002 0.00015 -0.00012 0.00003 1.89273 A30 1.96165 0.00001 0.00011 -0.00021 -0.00011 1.96154 A31 1.95957 0.00003 0.00109 0.00014 0.00124 1.96080 A32 1.87999 0.00001 0.00015 0.00035 0.00050 1.88049 A33 1.91295 -0.00001 0.00023 -0.00025 -0.00001 1.91294 A34 1.93828 0.00006 0.00008 0.00019 0.00026 1.93855 A35 1.93738 -0.00001 0.00004 -0.00006 -0.00001 1.93737 A36 1.89034 -0.00002 -0.00012 0.00004 -0.00009 1.89025 A37 1.89059 -0.00000 -0.00013 -0.00005 -0.00018 1.89041 A38 1.89302 -0.00001 -0.00012 0.00013 0.00001 1.89303 A39 1.93076 -0.00003 -0.00007 0.00027 0.00020 1.93096 A40 1.92586 0.00004 0.00032 -0.00026 0.00006 1.92592 A41 1.91309 -0.00003 -0.00015 -0.00016 -0.00031 1.91278 A42 1.86782 0.00002 0.00014 0.00020 0.00034 1.86816 A43 1.91680 0.00003 0.00039 0.00001 0.00040 1.91720 A44 1.90901 -0.00004 -0.00062 -0.00006 -0.00068 1.90833 A45 2.11294 -0.00009 -0.00033 0.00000 -0.00033 2.11261 A46 2.09211 0.00007 0.00058 -0.00029 0.00029 2.09240 A47 2.07796 0.00002 -0.00027 0.00029 0.00003 2.07799 A48 2.10995 -0.00000 0.00029 -0.00028 0.00001 2.10996 A49 2.08106 0.00002 -0.00042 0.00033 -0.00008 2.08098 A50 2.09211 -0.00001 0.00013 -0.00005 0.00007 2.09218 A51 2.10041 0.00002 0.00004 -0.00002 0.00002 2.10044 A52 2.09333 -0.00004 -0.00033 0.00004 -0.00030 2.09303 A53 2.08945 0.00002 0.00029 -0.00002 0.00027 2.08972 A54 2.06208 0.00005 -0.00001 0.00026 0.00025 2.06233 A55 2.13183 -0.00004 0.00031 -0.00033 -0.00002 2.13181 A56 2.08926 -0.00001 -0.00030 0.00007 -0.00023 2.08904 A57 2.13796 -0.00012 -0.00010 -0.00035 -0.00045 2.13751 A58 2.07326 0.00005 0.00006 0.00014 0.00020 2.07346 A59 2.07195 0.00007 0.00004 0.00021 0.00025 2.07220 A60 2.07800 0.00003 0.00004 0.00010 0.00014 2.07814 A61 2.11870 -0.00005 0.00007 -0.00027 -0.00020 2.11850 A62 2.08645 0.00002 -0.00011 0.00017 0.00006 2.08651 A63 2.05164 -0.00001 -0.00023 0.00026 0.00002 2.05167 A64 2.05377 0.00004 -0.00022 0.00039 0.00017 2.05394 A65 2.17777 -0.00003 0.00046 -0.00065 -0.00019 2.17758 D1 0.71744 0.00003 0.00191 0.00030 0.00220 0.71964 D2 -2.86926 0.00001 -0.00696 -0.00036 -0.00732 -2.87658 D3 2.85882 -0.00005 0.00053 0.00032 0.00085 2.85966 D4 -0.72788 -0.00007 -0.00834 -0.00033 -0.00867 -0.73655 D5 -1.31855 -0.00004 0.00088 -0.00020 0.00069 -1.31786 D6 1.37794 -0.00007 -0.00799 -0.00086 -0.00883 1.36911 D7 -0.81667 -0.00006 0.00315 -0.00011 0.00304 -0.81363 D8 -2.97195 -0.00004 0.00201 0.00021 0.00221 -2.96974 D9 1.23010 -0.00002 0.00337 -0.00004 0.00334 1.23343 D10 -2.94112 -0.00007 0.00333 -0.00004 0.00330 -2.93783 D11 1.18678 -0.00004 0.00219 0.00028 0.00247 1.18925 D12 -0.89436 -0.00002 0.00356 0.00003 0.00359 -0.89077 D13 1.26881 0.00003 0.00462 0.00014 0.00477 1.27358 D14 -0.88647 0.00005 0.00348 0.00046 0.00394 -0.88253 D15 -2.96761 0.00007 0.00485 0.00022 0.00506 -2.96255 D16 -0.70439 0.00003 0.00565 0.00002 0.00568 -0.69871 D17 2.45762 0.00003 0.00631 -0.00011 0.00622 2.46383 D18 1.38246 0.00003 0.00512 0.00030 0.00541 1.38787 D19 -1.73872 0.00004 0.00578 0.00017 0.00594 -1.73278 D20 -2.84116 -0.00003 0.00434 0.00041 0.00476 -2.83641 D21 0.32085 -0.00002 0.00500 0.00029 0.00529 0.32614 D22 -0.19931 -0.00008 -0.00746 -0.00053 -0.00799 -0.20730 D23 2.95527 0.00002 -0.00495 -0.00097 -0.00591 2.94936 D24 -2.91211 -0.00007 0.00106 0.00003 0.00109 -2.91102 D25 0.24248 0.00003 0.00356 -0.00040 0.00316 0.24564 D26 -0.20702 0.00012 0.00715 0.00076 0.00792 -0.19910 D27 2.92173 0.00002 0.00467 0.00120 0.00588 2.92760 D28 -0.00518 -0.00004 -0.00154 -0.00045 -0.00199 -0.00716 D29 -3.11258 -0.00008 -0.00266 -0.00035 -0.00301 -3.11559 D30 0.54657 0.00000 -0.00345 0.00005 -0.00341 0.54315 D31 2.68190 -0.00001 -0.00189 -0.00063 -0.00252 2.67938 D32 -1.52692 -0.00004 -0.00437 0.00022 -0.00416 -1.53107 D33 -2.62904 0.00004 -0.00233 -0.00006 -0.00240 -2.63143 D34 -0.49370 0.00002 -0.00077 -0.00074 -0.00150 -0.49521 D35 1.58066 -0.00001 -0.00325 0.00011 -0.00314 1.57753 D36 2.18075 0.00002 0.00155 0.00165 0.00321 2.18395 D37 -2.03887 0.00006 0.00188 0.00191 0.00378 -2.03509 D38 0.06453 0.00001 0.00121 0.00157 0.00278 0.06731 D39 -0.92831 -0.00002 0.00046 0.00175 0.00221 -0.92610 D40 1.13526 0.00002 0.00079 0.00200 0.00279 1.13805 D41 -3.04452 -0.00002 0.00012 0.00166 0.00178 -3.04274 D42 0.71358 0.00003 -0.00037 0.00005 -0.00033 0.71325 D43 -2.44010 0.00009 -0.00000 0.00068 0.00067 -2.43943 D44 -1.41303 -0.00010 -0.00283 0.00040 -0.00242 -1.41545 D45 1.71648 -0.00004 -0.00247 0.00104 -0.00141 1.71506 D46 2.80804 -0.00002 -0.00066 -0.00020 -0.00086 2.80718 D47 -0.34564 0.00004 -0.00029 0.00044 0.00015 -0.34549 D48 -3.12808 -0.00001 0.00272 -0.00047 0.00225 -3.12583 D49 0.00138 0.00005 0.00309 0.00017 0.00326 0.00464 D50 -3.09891 -0.00005 -0.02845 0.00033 -0.02812 -3.12703 D51 -0.97450 -0.00006 -0.02923 -0.00002 -0.02926 -1.00376 D52 1.06200 -0.00006 -0.02960 0.00030 -0.02930 1.03270 D53 -3.13893 -0.00002 -0.00443 0.00025 -0.00418 3.14007 D54 -1.05095 -0.00001 -0.00439 0.00026 -0.00413 -1.05508 D55 1.05653 0.00000 -0.00445 0.00051 -0.00395 1.05258 D56 1.06386 0.00001 -0.00281 0.00052 -0.00228 1.06157 D57 -3.13135 0.00002 -0.00276 0.00053 -0.00224 -3.13358 D58 -1.02387 0.00003 -0.00283 0.00078 -0.00205 -1.02591 D59 -1.05900 -0.00004 -0.00388 0.00012 -0.00376 -1.06276 D60 1.02899 -0.00003 -0.00383 0.00012 -0.00371 1.02527 D61 3.13647 -0.00002 -0.00390 0.00037 -0.00353 3.13294 D62 -3.12152 0.00001 0.00102 -0.00027 0.00075 -3.12076 D63 0.03186 0.00000 0.00056 -0.00007 0.00049 0.03235 D64 -0.00018 0.00000 0.00038 -0.00015 0.00023 0.00005 D65 -3.12999 -0.00000 -0.00008 0.00005 -0.00004 -3.13003 D66 3.11861 -0.00001 -0.00103 0.00025 -0.00078 3.11783 D67 -0.01306 -0.00002 -0.00156 0.00031 -0.00125 -0.01431 D68 -0.00297 -0.00000 -0.00038 0.00013 -0.00025 -0.00322 D69 -3.13464 -0.00001 -0.00091 0.00019 -0.00072 -3.13537 D70 0.00238 -0.00000 -0.00015 0.00011 -0.00004 0.00234 D71 -3.13675 -0.00000 -0.00031 0.00023 -0.00008 -3.13683 D72 3.13211 0.00000 0.00031 -0.00009 0.00022 3.13234 D73 -0.00701 0.00001 0.00015 0.00003 0.00018 -0.00683 D74 -0.00133 -0.00000 -0.00007 -0.00005 -0.00012 -0.00145 D75 -3.13866 0.00000 0.00039 -0.00020 0.00019 -3.13848 D76 3.13781 -0.00001 0.00009 -0.00017 -0.00008 3.13773 D77 0.00047 0.00000 0.00054 -0.00031 0.00023 0.00070 D78 -0.00194 0.00001 0.00006 0.00004 0.00010 -0.00185 D79 -3.13849 0.00000 0.00003 -0.00002 0.00000 -3.13848 D80 3.13550 0.00000 -0.00038 0.00018 -0.00020 3.13530 D81 -0.00104 -0.00000 -0.00041 0.00012 -0.00029 -0.00133 D82 0.00412 -0.00001 0.00017 -0.00008 0.00009 0.00421 D83 3.13598 0.00000 0.00069 -0.00014 0.00055 3.13653 D84 3.14067 -0.00000 0.00020 -0.00002 0.00018 3.14085 D85 -0.01066 0.00001 0.00072 -0.00008 0.00064 -0.01002 D86 -0.01622 -0.00012 0.00137 -0.00089 0.00048 -0.01574 D87 3.12477 0.00013 0.00249 -0.00068 0.00182 3.12659 D88 3.13023 -0.00013 0.00134 -0.00094 0.00040 3.13063 D89 -0.01197 0.00013 0.00246 -0.00073 0.00173 -0.01024 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.080546 0.001800 NO RMS Displacement 0.014585 0.001200 NO Predicted change in Energy=-7.464658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098986 -0.183867 0.116547 2 7 0 0.182538 -0.427317 1.549493 3 6 0 1.255079 -0.042658 2.330488 4 7 0 2.435099 0.389621 1.657348 5 6 0 2.569088 0.214128 0.396869 6 6 0 1.499317 -0.469024 -0.473773 7 6 0 1.561119 -0.005841 -1.923975 8 8 0 1.071121 1.027815 -2.329513 9 8 0 2.236315 -0.877333 -2.690628 10 6 0 2.372905 -0.520604 -4.093617 11 6 0 3.140460 -1.636875 -4.773814 12 1 0 3.262545 -1.404071 -5.836955 13 1 0 4.134689 -1.757003 -4.331814 14 1 0 2.606270 -2.588425 -4.689270 15 1 0 1.371778 -0.387116 -4.513855 16 1 0 2.892340 0.440537 -4.157530 17 1 0 1.699312 -1.548026 -0.446443 18 6 0 3.845500 0.656207 -0.262867 19 1 0 4.304266 -0.174710 -0.813087 20 1 0 3.642861 1.451436 -0.991571 21 1 0 4.538710 1.027221 0.493324 22 8 0 1.211555 -0.082199 3.544995 23 1 0 -0.684416 -0.519531 2.065247 24 6 0 -0.979631 -1.051428 -0.516115 25 6 0 -1.161792 -2.384512 -0.118147 26 6 0 -2.135569 -3.184689 -0.717770 27 6 0 -2.944877 -2.670210 -1.728675 28 6 0 -2.752720 -1.346064 -2.114554 29 6 0 -1.789840 -0.528178 -1.527494 30 1 0 -1.677730 0.494345 -1.867931 31 7 0 -3.604163 -0.785969 -3.180365 32 8 0 -4.439454 -1.530793 -3.692034 33 8 0 -3.427771 0.390079 -3.493732 34 1 0 -3.710869 -3.263911 -2.211706 35 1 0 -2.265982 -4.213014 -0.394447 36 1 0 -0.540949 -2.790819 0.675143 37 1 0 -0.133729 0.868449 -0.099086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455879 0.000000 3 C 2.501605 1.381398 0.000000 4 N 2.856638 2.398553 1.425634 0.000000 5 C 2.517615 2.726832 2.351902 1.279671 0.000000 6 C 1.546196 2.414385 2.846985 2.480854 1.539195 7 C 2.516596 3.760732 4.265615 3.707574 2.539823 8 O 2.897660 4.237178 4.784911 4.261783 3.215455 9 O 3.595734 4.732773 5.183736 4.533165 3.291605 10 C 4.796831 6.054016 6.538127 5.822884 4.554425 11 C 5.939480 7.084952 7.521123 6.779680 5.521651 12 H 6.851364 8.062264 8.520005 7.750262 6.477654 13 H 6.208830 7.209531 7.457707 6.585337 5.356949 14 H 5.929946 7.033281 7.588390 7.012676 5.807280 15 H 4.806447 6.179004 6.853999 6.310128 5.090211 16 H 5.143971 6.377014 6.708836 5.833049 4.571466 17 H 2.176909 2.745971 3.189800 2.953269 2.138428 18 C 3.858244 4.227998 3.731512 2.397399 1.503301 19 H 4.306819 4.757545 4.381443 3.148857 2.150821 20 H 4.057240 4.686209 4.355445 3.098857 2.147484 21 H 4.617342 4.712474 3.911783 2.487301 2.133035 22 O 3.605884 2.271566 1.215929 2.298453 3.441134 23 H 2.126927 1.012973 2.014796 3.274800 3.729212 24 C 1.521952 2.450895 3.756953 4.296620 3.876670 25 C 2.547053 2.901527 4.161894 4.877072 4.575766 26 C 3.833309 4.256431 5.537213 6.269600 5.910006 27 C 4.341872 5.055460 6.404722 7.054918 6.575800 28 C 3.802728 4.783835 6.125335 6.644796 6.087946 29 C 2.527663 3.656268 4.938753 5.369887 4.822286 30 H 2.748608 3.998606 5.149415 5.417927 4.821131 31 N 4.994544 6.069538 7.384731 7.826760 7.204570 32 O 6.075930 7.074890 8.420987 8.919829 8.299610 33 O 5.079522 6.255924 7.485846 7.804286 7.150528 34 H 5.424244 6.111587 7.461142 8.129625 7.638015 35 H 4.699810 4.909751 6.100410 6.891609 6.603307 36 H 2.741851 2.621844 3.676720 4.465063 4.333529 37 H 1.099100 2.120577 2.943082 3.148526 2.824770 6 7 8 9 10 6 C 0.000000 7 C 1.523628 0.000000 8 O 2.422323 1.213674 0.000000 9 O 2.371567 1.342813 2.262227 0.000000 10 C 3.724122 2.373042 2.684084 1.454060 0.000000 11 C 4.748429 3.643648 4.166214 2.394586 1.515872 12 H 5.722499 4.490135 4.797765 3.351115 2.147370 13 H 4.846499 3.935419 4.598898 2.659160 2.165480 14 H 4.846403 3.925423 4.582830 2.656929 2.164521 15 H 4.042924 2.624633 2.619880 2.076509 1.093925 16 H 4.042014 2.638214 2.646389 2.078208 1.094389 17 H 1.097721 2.140218 3.252005 2.403033 3.848533 18 C 2.610593 2.901032 3.479411 3.291694 4.269434 19 H 2.840685 2.964363 3.768135 2.880150 3.822522 20 H 2.924220 2.706785 2.929743 3.207543 3.889012 21 H 3.523057 3.971977 4.471307 4.366452 5.303442 22 O 4.047584 5.480661 5.980109 6.369095 7.738819 23 H 3.349308 4.606537 4.978966 5.592588 6.875959 24 C 2.546796 3.087187 3.437622 3.886016 4.931510 25 C 3.298040 4.041451 4.638967 4.520661 5.636719 26 C 4.543872 5.022500 5.534056 5.322540 6.230573 27 C 5.115747 5.238416 5.492234 5.566373 6.204238 28 C 4.641248 4.521252 4.505915 5.044010 5.556087 29 C 3.454328 3.414521 3.354020 4.205319 4.890142 30 H 3.600748 3.277723 2.837928 4.228248 4.731960 31 N 5.785465 5.372825 5.086457 5.861687 6.052256 32 O 6.837657 6.438818 6.226505 6.782013 6.898549 33 O 5.842466 5.244989 4.690644 5.859452 5.902291 34 H 6.162617 6.204165 6.426525 6.426050 6.933948 35 H 5.310483 5.889520 6.507459 6.055567 6.988349 36 H 3.297488 4.350885 5.119443 4.764771 6.032040 37 H 2.143843 2.639528 2.540053 3.921856 4.916194 11 12 13 14 15 11 C 0.000000 12 H 1.095158 0.000000 13 H 1.094663 1.775005 0.000000 14 H 1.094511 1.774985 1.776260 0.000000 15 H 2.181217 2.521862 3.089240 2.529922 0.000000 16 H 2.181057 2.521923 2.530412 3.088559 1.767507 17 H 4.561900 5.614449 4.590298 4.461680 4.242502 18 C 5.109202 5.971184 4.739572 5.626400 5.027794 19 H 4.379467 5.275960 3.861845 4.871756 4.726551 20 H 4.908709 5.637047 4.657595 5.573866 4.576524 21 H 6.065909 6.900160 5.585436 6.608064 6.091112 22 O 8.679877 9.694064 8.567018 8.719491 8.066207 23 H 7.915231 8.877257 8.104165 7.793102 6.894203 24 C 5.953645 6.814084 6.419786 5.712816 4.685334 25 C 6.383068 7.296628 6.797166 5.927482 5.452597 26 C 6.832547 7.649594 7.376702 6.213967 5.876918 27 C 6.882730 7.550705 7.598061 6.291824 5.621677 28 C 6.471924 7.074111 7.247172 6.073829 4.867002 29 C 6.006301 6.698152 6.668902 5.793724 4.351331 30 H 6.016744 6.615395 6.702500 5.984655 4.132480 31 N 6.982339 7.388586 7.884071 6.640417 5.166941 32 O 7.657453 7.996094 8.600954 7.194115 5.979449 33 O 6.992053 7.312317 7.905892 6.834505 4.967932 34 H 7.493487 8.076506 8.265495 6.819154 6.277671 35 H 7.419229 8.250797 7.905911 6.695045 6.696291 36 H 6.676488 7.667924 6.928202 6.222771 6.030092 37 H 6.232980 7.044300 6.559602 6.366111 4.830443 16 17 18 19 20 16 H 0.000000 17 H 4.376056 0.000000 18 C 4.015399 3.081958 0.000000 19 H 3.682033 2.967526 1.097101 0.000000 20 H 3.407124 3.615428 1.097480 1.764558 0.000000 21 H 4.968418 3.946802 1.090879 1.790618 1.785334 22 O 7.901087 4.279969 4.688573 5.344745 5.370635 23 H 7.241399 3.612277 5.227103 5.769805 5.652802 24 C 5.520690 2.725472 5.124650 5.364363 5.278051 25 C 6.382280 2.998900 5.860024 5.936662 6.209836 26 C 7.089011 4.178349 7.122682 7.109187 7.413426 27 C 7.046217 4.946909 7.702133 7.721133 7.805740 28 C 6.263576 4.758568 7.139632 7.270965 7.070400 29 C 5.456950 3.792485 5.895685 6.146010 5.806920 30 H 5.111819 4.194797 5.753999 6.111024 5.476562 31 N 6.683092 6.015140 8.129523 8.277735 7.894059 32 O 7.606446 6.943961 9.229442 9.304834 9.028289 33 O 6.355074 6.271300 7.963026 8.203002 7.575033 34 H 7.817387 5.943944 8.732927 8.702970 8.820464 35 H 7.900924 4.777909 7.815166 7.723426 8.207129 36 H 6.751582 2.796651 5.657100 5.703943 6.186997 37 H 5.080469 3.052875 3.988250 4.614518 3.924161 21 22 23 24 25 21 H 0.000000 22 O 4.649029 0.000000 23 H 5.669606 2.444508 0.000000 24 C 5.982628 4.715221 2.652074 0.000000 25 C 6.671547 4.934778 2.910885 1.403094 0.000000 26 C 7.984544 6.244986 4.117535 2.434679 1.395734 27 C 8.637844 7.196202 4.912123 2.820098 2.419672 28 C 8.099288 7.024481 4.736219 2.405341 2.755915 29 C 6.823014 5.910787 3.758965 1.397539 2.413851 30 H 6.671103 6.162803 4.181448 2.168909 3.408189 31 N 9.115374 8.301620 6.009356 3.749249 4.230566 32 O 10.230742 9.295531 6.947607 4.720871 4.923877 33 O 8.931259 8.443345 6.265432 4.115524 4.922153 34 H 9.684346 8.215422 5.914673 3.902534 3.413814 35 H 8.634352 6.684018 4.710972 3.415424 2.153833 36 H 6.357156 4.317863 2.666781 2.153374 1.086205 37 H 4.712520 3.999105 2.629464 2.139016 3.411602 26 27 28 29 30 26 C 0.000000 27 C 1.393412 0.000000 28 C 2.390068 1.392548 0.000000 29 C 2.798612 2.441902 1.393096 0.000000 30 H 3.881724 3.411666 2.145584 1.083522 0.000000 31 N 3.738315 2.468284 1.474657 2.467835 2.659479 32 O 4.109684 2.717869 2.316816 3.565238 3.880161 33 O 4.706880 3.565668 2.317762 2.718843 2.390971 34 H 2.172485 1.082840 2.146072 3.412145 4.286761 35 H 1.085816 2.149722 3.378622 3.884394 4.967536 36 H 2.153637 3.401729 3.842091 3.395715 4.307180 37 H 4.562681 4.804188 3.978102 2.594922 2.377542 31 32 33 34 35 31 N 0.000000 32 O 1.230560 0.000000 33 O 1.229798 2.180040 0.000000 34 H 2.662683 2.392886 3.882703 0.000000 35 H 4.614835 4.774135 5.669549 2.508172 0.000000 36 H 5.316733 5.988175 5.985932 4.313480 2.478386 37 H 4.926996 6.099582 4.754279 5.859649 5.518605 36 37 36 H 0.000000 37 H 3.762379 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.763448 -1.086161 -0.394265 2 7 0 -1.492399 -2.299065 -0.052101 3 6 0 -2.865125 -2.420414 -0.147796 4 7 0 -3.616360 -1.226589 -0.354822 5 6 0 -3.064844 -0.078494 -0.231263 6 6 0 -1.585073 0.105021 0.150473 7 6 0 -1.017438 1.417514 -0.375449 8 8 0 -0.628856 1.583347 -1.513214 9 8 0 -1.014744 2.367831 0.573253 10 6 0 -0.510275 3.670623 0.170094 11 6 0 -0.574948 4.578192 1.382531 12 1 0 -0.200141 5.572527 1.117603 13 1 0 -1.603840 4.682966 1.741265 14 1 0 0.038704 4.185777 2.199475 15 1 0 0.510702 3.544330 -0.201831 16 1 0 -1.123857 4.038380 -0.658133 17 1 0 -1.532276 0.119936 1.246822 18 6 0 -3.905866 1.152195 -0.426193 19 1 0 -3.837600 1.809810 0.449314 20 1 0 -3.546467 1.727247 -1.289101 21 1 0 -4.944544 0.862980 -0.592079 22 8 0 -3.423111 -3.495857 -0.045044 23 1 0 -0.999968 -3.181809 -0.118342 24 6 0 0.645637 -1.123496 0.179690 25 6 0 0.890708 -1.633801 1.463513 26 6 0 2.180644 -1.643826 1.996464 27 6 0 3.250992 -1.141850 1.258919 28 6 0 2.993459 -0.637546 -0.013301 29 6 0 1.715072 -0.621063 -0.566626 30 1 0 1.567771 -0.212906 -1.559465 31 7 0 4.116572 -0.106405 -0.807733 32 8 0 5.234426 -0.120618 -0.293461 33 8 0 3.868452 0.318927 -1.934646 34 1 0 4.263557 -1.137888 1.642638 35 1 0 2.353086 -2.046590 2.989964 36 1 0 0.063304 -2.034946 2.041722 37 1 0 -0.689435 -0.955805 -1.483095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447696 0.2026363 0.1481935 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3956059411 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000968 0.000247 -0.000352 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82080791 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0091 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 0.000080500 0.000040647 -0.000100348 2 7 -0.000006302 -0.000032697 0.000075247 3 6 -0.000438468 -0.000216751 0.000210899 4 7 0.000463179 0.000142161 -0.000139508 5 6 -0.000112078 0.000022764 -0.000096283 6 6 0.000000267 0.000043819 0.000056295 7 6 0.000020034 0.000061165 -0.000015289 8 8 0.000010067 -0.000052175 0.000032624 9 8 -0.000021282 0.000019637 0.000005021 10 6 -0.000011826 0.000020764 -0.000033754 11 6 0.000017612 -0.000011846 -0.000001409 12 1 -0.000001616 -0.000001875 0.000000688 13 1 -0.000012015 -0.000004074 -0.000015169 14 1 0.000004197 0.000012514 -0.000005143 15 1 0.000024198 -0.000016458 0.000004914 16 1 -0.000000318 -0.000024192 0.000007217 17 1 -0.000003690 0.000011554 0.000015624 18 6 0.000046590 -0.000051265 -0.000013133 19 1 -0.000000450 0.000019843 -0.000000728 20 1 -0.000008993 0.000005179 0.000031054 21 1 -0.000007411 -0.000000610 -0.000004436 22 8 0.000016295 0.000065497 -0.000025191 23 1 0.000004927 0.000008492 0.000011211 24 6 -0.000078781 -0.000077812 -0.000023899 25 6 0.000068825 0.000097500 0.000025520 26 6 -0.000053718 -0.000031030 -0.000045964 27 6 0.000022337 0.000016843 0.000016763 28 6 0.000080245 0.000007397 0.000029863 29 6 -0.000046649 -0.000062620 -0.000022029 30 1 0.000017713 0.000002580 0.000014371 31 7 -0.000175184 0.000105570 -0.000002690 32 8 0.000077519 -0.000003250 -0.000001302 33 8 0.000044589 -0.000076440 0.000000951 34 1 0.000012829 -0.000016446 0.000008718 35 1 -0.000008502 0.000013102 -0.000004035 36 1 -0.000012442 -0.000011222 -0.000014155 37 1 -0.000012198 -0.000026264 0.000017483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463179 RMS 0.000080728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450664 RMS 0.000040281 Search for a local minimum. Step number 14 out of a maximum of 202 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 8 9 10 11 12 13 14 DE= -9.58D-06 DEPred=-7.46D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 1.6971D+00 1.7811D-01 Trust test= 1.28D+00 RLast= 5.94D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00216 0.00308 0.00325 0.00424 0.00576 Eigenvalues --- 0.00637 0.00642 0.01328 0.01744 0.01855 Eigenvalues --- 0.01884 0.02123 0.02183 0.02545 0.02786 Eigenvalues --- 0.02801 0.02819 0.02836 0.02846 0.02850 Eigenvalues --- 0.02857 0.04068 0.04473 0.04745 0.05252 Eigenvalues --- 0.05337 0.05350 0.05471 0.05579 0.05644 Eigenvalues --- 0.06325 0.06636 0.06817 0.07304 0.07469 Eigenvalues --- 0.11191 0.11430 0.12801 0.13642 0.14759 Eigenvalues --- 0.15684 0.15940 0.15992 0.15995 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16029 0.16201 Eigenvalues --- 0.16646 0.19117 0.20696 0.21897 0.21987 Eigenvalues --- 0.22940 0.23346 0.23610 0.24773 0.24934 Eigenvalues --- 0.24997 0.25027 0.25040 0.25067 0.25258 Eigenvalues --- 0.25634 0.26828 0.28648 0.29247 0.30167 Eigenvalues --- 0.30543 0.31249 0.31597 0.31743 0.31766 Eigenvalues --- 0.31920 0.31936 0.32000 0.32044 0.32165 Eigenvalues --- 0.32190 0.32195 0.32274 0.33199 0.33274 Eigenvalues --- 0.33300 0.33352 0.33797 0.39849 0.40994 Eigenvalues --- 0.44819 0.47270 0.50209 0.50578 0.50904 Eigenvalues --- 0.52927 0.55707 0.56107 0.56424 0.56915 Eigenvalues --- 0.75458 0.93940 0.94486 1.00224 1.03246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.34092478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21256 -0.04132 -0.57343 0.43355 0.09268 RFO-DIIS coefs: -0.08113 -0.05689 0.01398 Iteration 1 RMS(Cart)= 0.00146750 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75121 0.00010 -0.00009 0.00028 0.00019 2.75140 R2 2.92189 -0.00000 -0.00017 -0.00008 -0.00024 2.92164 R3 2.87607 0.00006 0.00035 -0.00008 0.00027 2.87634 R4 2.07700 -0.00003 -0.00001 -0.00007 -0.00008 2.07692 R5 2.61046 -0.00002 -0.00022 0.00006 -0.00016 2.61030 R6 1.91424 0.00000 0.00008 -0.00006 0.00002 1.91426 R7 2.69406 0.00045 0.00131 0.00016 0.00147 2.69552 R8 2.29777 -0.00003 -0.00013 -0.00000 -0.00014 2.29764 R9 2.41823 0.00003 0.00003 0.00002 0.00005 2.41828 R10 2.90866 -0.00003 -0.00008 -0.00020 -0.00028 2.90837 R11 2.84083 0.00001 0.00008 0.00001 0.00009 2.84092 R12 2.87924 0.00002 0.00024 -0.00005 0.00019 2.87943 R13 2.07439 -0.00001 0.00001 -0.00003 -0.00003 2.07437 R14 2.29351 -0.00006 0.00000 -0.00006 -0.00005 2.29346 R15 2.53755 0.00003 -0.00010 0.00005 -0.00006 2.53749 R16 2.74778 0.00004 0.00051 -0.00014 0.00036 2.74814 R17 2.86458 0.00002 -0.00005 0.00005 0.00000 2.86459 R18 2.06722 -0.00003 -0.00005 -0.00005 -0.00010 2.06712 R19 2.06810 -0.00002 -0.00007 -0.00004 -0.00012 2.06798 R20 2.06955 -0.00000 0.00003 -0.00004 -0.00000 2.06954 R21 2.06861 -0.00002 -0.00003 -0.00003 -0.00006 2.06855 R22 2.06833 -0.00001 0.00001 -0.00006 -0.00005 2.06828 R23 2.07322 -0.00001 -0.00007 -0.00002 -0.00008 2.07314 R24 2.07394 -0.00002 -0.00004 0.00003 -0.00001 2.07392 R25 2.06146 -0.00001 0.00005 -0.00008 -0.00004 2.06143 R26 2.65146 -0.00006 -0.00014 -0.00005 -0.00019 2.65128 R27 2.64097 -0.00002 -0.00003 -0.00000 -0.00003 2.64094 R28 2.63755 0.00005 -0.00000 0.00011 0.00010 2.63766 R29 2.05263 -0.00001 -0.00000 -0.00003 -0.00004 2.05259 R30 2.63317 -0.00004 -0.00017 0.00004 -0.00013 2.63303 R31 2.05189 -0.00001 0.00001 -0.00005 -0.00004 2.05185 R32 2.63153 -0.00001 0.00008 -0.00005 0.00002 2.63156 R33 2.04627 -0.00000 0.00005 -0.00007 -0.00002 2.04625 R34 2.63257 -0.00006 -0.00006 -0.00008 -0.00013 2.63244 R35 2.78670 0.00004 -0.00010 0.00019 0.00008 2.78678 R36 2.04756 -0.00000 0.00005 -0.00006 -0.00001 2.04755 R37 2.32542 -0.00005 -0.00012 0.00003 -0.00009 2.32533 R38 2.32398 -0.00007 -0.00010 0.00000 -0.00010 2.32388 A1 1.86812 0.00003 0.00031 -0.00011 0.00021 1.86833 A2 1.93317 -0.00003 0.00007 -0.00018 -0.00011 1.93306 A3 1.94481 -0.00001 -0.00035 0.00023 -0.00012 1.94469 A4 1.95845 0.00001 -0.00009 0.00006 -0.00004 1.95841 A5 1.86861 -0.00001 0.00028 -0.00004 0.00023 1.86884 A6 1.89037 -0.00000 -0.00021 0.00005 -0.00016 1.89020 A7 2.15850 -0.00001 0.00005 -0.00003 0.00004 2.15854 A8 2.05696 0.00001 -0.00009 -0.00006 -0.00015 2.05681 A9 1.98449 -0.00000 -0.00024 -0.00006 -0.00029 1.98420 A10 2.04895 -0.00002 0.00004 0.00004 0.00008 2.04903 A11 2.12687 0.00005 0.00019 0.00016 0.00033 2.12720 A12 2.10727 -0.00003 -0.00020 -0.00020 -0.00041 2.10686 A13 2.10618 -0.00008 -0.00024 -0.00012 -0.00035 2.10583 A14 2.14749 0.00004 0.00010 0.00018 0.00029 2.14778 A15 2.07242 -0.00004 -0.00026 0.00003 -0.00024 2.07218 A16 2.06281 0.00001 0.00016 -0.00022 -0.00006 2.06275 A17 1.90884 0.00005 0.00034 0.00015 0.00050 1.90934 A18 1.92203 0.00000 0.00014 -0.00009 0.00004 1.92207 A19 1.91429 -0.00003 -0.00025 0.00004 -0.00020 1.91409 A20 1.95548 -0.00004 0.00001 -0.00010 -0.00008 1.95540 A21 1.87084 -0.00001 -0.00005 -0.00019 -0.00024 1.87059 A22 1.89138 0.00001 -0.00021 0.00018 -0.00003 1.89136 A23 2.16587 -0.00002 -0.00016 0.00004 -0.00012 2.16575 A24 1.94606 0.00001 -0.00006 0.00010 0.00004 1.94610 A25 2.17120 0.00001 0.00023 -0.00014 0.00009 2.17128 A26 2.02516 0.00007 0.00012 0.00007 0.00019 2.02535 A27 1.87534 0.00004 -0.00001 0.00009 0.00008 1.87542 A28 1.89086 -0.00001 -0.00025 0.00011 -0.00014 1.89072 A29 1.89273 -0.00001 -0.00028 0.00015 -0.00013 1.89259 A30 1.96154 -0.00002 0.00001 -0.00012 -0.00012 1.96142 A31 1.96080 -0.00001 0.00023 -0.00015 0.00008 1.96089 A32 1.88049 0.00001 0.00028 -0.00007 0.00021 1.88070 A33 1.91294 -0.00000 0.00001 -0.00005 -0.00005 1.91289 A34 1.93855 0.00002 0.00010 0.00007 0.00017 1.93872 A35 1.93737 -0.00000 -0.00005 -0.00000 -0.00005 1.93732 A36 1.89025 -0.00001 -0.00003 -0.00000 -0.00003 1.89022 A37 1.89041 -0.00000 -0.00007 -0.00001 -0.00008 1.89033 A38 1.89303 -0.00000 0.00003 -0.00000 0.00003 1.89306 A39 1.93096 0.00003 0.00015 0.00013 0.00028 1.93124 A40 1.92592 -0.00003 -0.00020 -0.00002 -0.00023 1.92569 A41 1.91278 -0.00001 -0.00002 -0.00010 -0.00012 1.91266 A42 1.86816 0.00001 0.00019 -0.00005 0.00014 1.86830 A43 1.91720 -0.00000 0.00009 0.00003 0.00012 1.91732 A44 1.90833 -0.00000 -0.00021 0.00001 -0.00020 1.90813 A45 2.11261 0.00001 0.00001 -0.00001 0.00000 2.11261 A46 2.09240 -0.00001 -0.00001 -0.00005 -0.00005 2.09235 A47 2.07799 0.00001 -0.00001 0.00006 0.00005 2.07804 A48 2.10996 -0.00002 0.00001 -0.00010 -0.00009 2.10987 A49 2.08098 0.00003 0.00006 0.00009 0.00016 2.08114 A50 2.09218 -0.00001 -0.00007 0.00000 -0.00007 2.09211 A51 2.10044 -0.00000 -0.00001 0.00003 0.00002 2.10045 A52 2.09303 0.00001 -0.00004 0.00005 0.00001 2.09304 A53 2.08972 -0.00001 0.00005 -0.00008 -0.00003 2.08969 A54 2.06233 0.00001 0.00007 -0.00001 0.00006 2.06239 A55 2.13181 -0.00002 -0.00007 -0.00008 -0.00015 2.13166 A56 2.08904 0.00002 0.00000 0.00009 0.00009 2.08913 A57 2.13751 -0.00001 -0.00012 0.00001 -0.00011 2.13740 A58 2.07346 0.00001 0.00007 -0.00001 0.00005 2.07351 A59 2.07220 0.00001 0.00006 0.00001 0.00006 2.07227 A60 2.07814 0.00002 0.00006 0.00002 0.00007 2.07821 A61 2.11850 -0.00003 -0.00014 -0.00007 -0.00021 2.11829 A62 2.08651 0.00001 0.00008 0.00005 0.00014 2.08665 A63 2.05167 -0.00002 -0.00010 0.00004 -0.00006 2.05161 A64 2.05394 -0.00002 -0.00006 -0.00003 -0.00009 2.05384 A65 2.17758 0.00004 0.00016 -0.00001 0.00015 2.17773 D1 0.71964 -0.00001 -0.00040 0.00028 -0.00011 0.71953 D2 -2.87658 -0.00002 -0.00110 -0.00014 -0.00123 -2.87781 D3 2.85966 0.00001 -0.00027 0.00017 -0.00009 2.85957 D4 -0.73655 -0.00000 -0.00097 -0.00024 -0.00121 -0.73776 D5 -1.31786 -0.00002 -0.00073 0.00027 -0.00045 -1.31831 D6 1.36911 -0.00002 -0.00142 -0.00014 -0.00157 1.36754 D7 -0.81363 -0.00002 0.00066 0.00015 0.00081 -0.81282 D8 -2.96974 -0.00001 0.00032 0.00023 0.00055 -2.96919 D9 1.23343 -0.00001 0.00065 0.00003 0.00068 1.23412 D10 -2.93783 -0.00001 0.00042 0.00040 0.00083 -2.93700 D11 1.18925 0.00000 0.00009 0.00048 0.00057 1.18982 D12 -0.89077 -0.00000 0.00041 0.00029 0.00070 -0.89006 D13 1.27358 -0.00001 0.00056 0.00034 0.00090 1.27448 D14 -0.88253 -0.00000 0.00023 0.00042 0.00064 -0.88189 D15 -2.96255 -0.00000 0.00055 0.00022 0.00078 -2.96177 D16 -0.69871 -0.00002 -0.00003 0.00007 0.00004 -0.69868 D17 2.46383 -0.00002 0.00010 -0.00009 0.00000 2.46384 D18 1.38787 0.00001 0.00035 -0.00015 0.00020 1.38807 D19 -1.73278 0.00001 0.00048 -0.00031 0.00017 -1.73261 D20 -2.83641 0.00001 0.00050 -0.00014 0.00036 -2.83604 D21 0.32614 0.00000 0.00063 -0.00030 0.00033 0.32647 D22 -0.20730 -0.00001 -0.00037 -0.00077 -0.00115 -0.20845 D23 2.94936 -0.00003 -0.00047 -0.00094 -0.00142 2.94794 D24 -2.91102 -0.00000 0.00027 -0.00037 -0.00010 -2.91112 D25 0.24564 -0.00003 0.00017 -0.00054 -0.00037 0.24527 D26 -0.19910 0.00002 0.00083 0.00078 0.00161 -0.19749 D27 2.92760 0.00005 0.00093 0.00096 0.00188 2.92949 D28 -0.00716 -0.00000 -0.00036 -0.00033 -0.00069 -0.00785 D29 -3.11559 0.00000 -0.00036 0.00017 -0.00018 -3.11577 D30 0.54315 -0.00001 -0.00048 -0.00006 -0.00053 0.54263 D31 2.67938 0.00001 -0.00006 -0.00013 -0.00019 2.67919 D32 -1.53107 -0.00000 -0.00034 -0.00009 -0.00042 -1.53149 D33 -2.63143 -0.00002 -0.00049 -0.00056 -0.00104 -2.63247 D34 -0.49521 -0.00000 -0.00007 -0.00063 -0.00070 -0.49591 D35 1.57753 -0.00001 -0.00035 -0.00058 -0.00093 1.57659 D36 2.18395 0.00001 0.00106 0.00078 0.00184 2.18579 D37 -2.03509 0.00002 0.00126 0.00078 0.00204 -2.03305 D38 0.06731 -0.00001 0.00086 0.00072 0.00158 0.06889 D39 -0.92610 0.00001 0.00107 0.00125 0.00232 -0.92378 D40 1.13805 0.00002 0.00126 0.00125 0.00252 1.14056 D41 -3.04274 0.00000 0.00087 0.00119 0.00206 -3.04068 D42 0.71325 0.00002 -0.00002 0.00133 0.00131 0.71456 D43 -2.43943 0.00004 0.00096 0.00069 0.00165 -2.43778 D44 -1.41545 -0.00003 -0.00055 0.00127 0.00071 -1.41474 D45 1.71506 -0.00001 0.00042 0.00062 0.00104 1.71610 D46 2.80718 -0.00000 -0.00037 0.00144 0.00107 2.80826 D47 -0.34549 0.00001 0.00061 0.00080 0.00141 -0.34408 D48 -3.12583 -0.00001 -0.00020 0.00010 -0.00010 -3.12593 D49 0.00464 0.00001 0.00078 -0.00055 0.00023 0.00487 D50 -3.12703 0.00001 -0.00104 0.00036 -0.00069 -3.12772 D51 -1.00376 0.00000 -0.00119 0.00033 -0.00086 -1.00462 D52 1.03270 0.00001 -0.00115 0.00039 -0.00076 1.03194 D53 3.14007 -0.00000 -0.00071 0.00038 -0.00033 3.13974 D54 -1.05508 -0.00000 -0.00068 0.00039 -0.00029 -1.05538 D55 1.05258 0.00000 -0.00061 0.00043 -0.00017 1.05241 D56 1.06157 -0.00000 -0.00040 0.00025 -0.00014 1.06143 D57 -3.13358 -0.00000 -0.00037 0.00026 -0.00010 -3.13368 D58 -1.02591 0.00000 -0.00029 0.00031 0.00002 -1.02590 D59 -1.06276 -0.00000 -0.00094 0.00054 -0.00039 -1.06315 D60 1.02527 0.00000 -0.00090 0.00055 -0.00035 1.02492 D61 3.13294 0.00001 -0.00083 0.00060 -0.00023 3.13271 D62 -3.12076 -0.00000 0.00021 -0.00019 0.00002 -3.12075 D63 0.03235 -0.00000 0.00002 -0.00005 -0.00003 0.03232 D64 0.00005 0.00000 0.00008 -0.00003 0.00005 0.00009 D65 -3.13003 -0.00000 -0.00011 0.00011 0.00000 -3.13002 D66 3.11783 0.00000 -0.00021 0.00018 -0.00004 3.11779 D67 -0.01431 0.00000 -0.00030 0.00024 -0.00006 -0.01437 D68 -0.00322 0.00000 -0.00009 0.00002 -0.00007 -0.00329 D69 -3.13537 -0.00000 -0.00017 0.00008 -0.00009 -3.13546 D70 0.00234 0.00000 -0.00002 0.00004 0.00002 0.00236 D71 -3.13683 0.00000 -0.00003 0.00011 0.00008 -3.13675 D72 3.13234 0.00000 0.00017 -0.00010 0.00007 3.13241 D73 -0.00683 0.00000 0.00016 -0.00003 0.00013 -0.00670 D74 -0.00145 -0.00000 -0.00004 -0.00003 -0.00007 -0.00151 D75 -3.13848 -0.00000 -0.00001 -0.00010 -0.00011 -3.13859 D76 3.13773 -0.00000 -0.00003 -0.00010 -0.00013 3.13760 D77 0.00070 -0.00000 -0.00000 -0.00017 -0.00017 0.00052 D78 -0.00185 0.00000 0.00003 0.00001 0.00005 -0.00180 D79 -3.13848 0.00000 -0.00001 -0.00000 -0.00001 -3.13849 D80 3.13530 0.00000 0.00001 0.00008 0.00009 3.13539 D81 -0.00133 0.00000 -0.00004 0.00006 0.00003 -0.00130 D82 0.00421 -0.00000 0.00003 -0.00001 0.00002 0.00423 D83 3.13653 -0.00000 0.00011 -0.00007 0.00004 3.13657 D84 3.14085 -0.00000 0.00007 0.00001 0.00008 3.14093 D85 -0.01002 0.00000 0.00016 -0.00006 0.00010 -0.00992 D86 -0.01574 -0.00005 -0.00037 -0.00028 -0.00065 -0.01639 D87 3.12659 0.00005 0.00049 -0.00021 0.00028 3.12686 D88 3.13063 -0.00006 -0.00041 -0.00030 -0.00071 3.12992 D89 -0.01024 0.00005 0.00045 -0.00022 0.00022 -0.01002 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007702 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-6.194080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098964 -0.183485 0.116623 2 7 0 0.182114 -0.426665 1.549740 3 6 0 1.254292 -0.041789 2.330975 4 7 0 2.435685 0.389368 1.657881 5 6 0 2.569347 0.213867 0.397341 6 6 0 1.499319 -0.468358 -0.473444 7 6 0 1.561484 -0.004632 -1.923563 8 8 0 1.072663 1.029798 -2.328464 9 8 0 2.235118 -0.876795 -2.690775 10 6 0 2.371932 -0.519886 -4.093896 11 6 0 3.138471 -1.636637 -4.774452 12 1 0 3.260315 -1.403792 -5.837610 13 1 0 4.132766 -1.757656 -4.332921 14 1 0 2.603546 -2.587745 -4.689909 15 1 0 1.370874 -0.385679 -4.513925 16 1 0 2.892100 0.440806 -4.157526 17 1 0 1.699084 -1.547399 -0.446497 18 6 0 3.846391 0.654625 -0.262168 19 1 0 4.303508 -0.175993 -0.814121 20 1 0 3.644797 1.451671 -0.989165 21 1 0 4.540450 1.023146 0.494437 22 8 0 1.210237 -0.079601 3.545446 23 1 0 -0.685078 -0.517860 2.065296 24 6 0 -0.979423 -1.051519 -0.516125 25 6 0 -1.161418 -2.384427 -0.117847 26 6 0 -2.134946 -3.184907 -0.717599 27 6 0 -2.943972 -2.670830 -1.728836 28 6 0 -2.751994 -1.346728 -2.115002 29 6 0 -1.789454 -0.528647 -1.527820 30 1 0 -1.677299 0.493859 -1.868280 31 7 0 -3.603207 -0.787025 -3.181263 32 8 0 -4.437643 -1.532358 -3.693471 33 8 0 -3.426658 0.388859 -3.494952 34 1 0 -3.709619 -3.264912 -2.211920 35 1 0 -2.265374 -4.213131 -0.394038 36 1 0 -0.540774 -2.790540 0.675673 37 1 0 -0.134238 0.868652 -0.099139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455979 0.000000 3 C 2.501643 1.381312 0.000000 4 N 2.857254 2.399205 1.426409 0.000000 5 C 2.517833 2.727120 2.352375 1.279698 0.000000 6 C 1.546067 2.414547 2.847238 2.480931 1.539045 7 C 2.516607 3.760932 4.265776 3.707587 2.539710 8 O 2.898032 4.237313 4.784523 4.261329 3.214936 9 O 3.595179 4.732801 5.184325 4.533675 3.292069 10 C 4.796667 6.054306 6.538858 5.823551 4.555061 11 C 5.939097 7.085160 7.522019 6.780377 5.522293 12 H 6.850998 8.062446 8.520855 7.750988 6.478339 13 H 6.208704 7.210054 7.459043 6.586312 5.357851 14 H 5.929262 7.033265 7.589150 7.013260 5.807781 15 H 4.806309 6.179228 6.854524 6.310761 5.090808 16 H 5.143898 6.377257 6.709393 5.833517 4.571924 17 H 2.176637 2.746308 3.190463 2.953312 2.138102 18 C 3.858642 4.228372 3.732072 2.397299 1.503350 19 H 4.306335 4.757789 4.382620 3.149474 2.151033 20 H 4.058254 4.686614 4.355257 3.097949 2.147359 21 H 4.617953 4.712823 3.912262 2.487029 2.132981 22 O 3.605905 2.271636 1.215858 2.298816 3.441492 23 H 2.126936 1.012984 2.014543 3.275395 3.729447 24 C 1.522094 2.451002 3.756996 4.297141 3.876776 25 C 2.547094 2.901510 4.161771 4.877120 4.575496 26 C 3.833381 4.256464 5.537140 6.269690 5.909748 27 C 4.341896 5.055467 6.404634 7.055166 6.575621 28 C 3.802794 4.783914 6.125349 6.645351 6.088020 29 C 2.527737 3.656345 4.938798 5.370590 4.822522 30 H 2.748408 3.998455 5.149261 5.418613 4.821352 31 N 4.994636 6.069671 7.384812 7.827480 7.204764 32 O 6.075943 7.075025 8.421038 8.920350 8.299516 33 O 5.079475 6.255976 7.485866 7.805047 7.150710 34 H 5.424261 6.111572 7.461020 8.129814 7.637771 35 H 4.699885 4.909765 6.100314 6.891540 6.602963 36 H 2.741995 2.621920 3.676672 4.464958 4.333218 37 H 1.099058 2.120549 2.943191 3.149815 2.825704 6 7 8 9 10 6 C 0.000000 7 C 1.523730 0.000000 8 O 2.422314 1.213645 0.000000 9 O 2.371662 1.342782 2.262226 0.000000 10 C 3.724485 2.373322 2.684469 1.454253 0.000000 11 C 4.748723 3.643885 4.166569 2.394811 1.515873 12 H 5.722799 4.490372 4.798155 3.351317 2.147336 13 H 4.846947 3.935682 4.599128 2.659629 2.165582 14 H 4.846617 3.925689 4.583301 2.656996 2.164467 15 H 4.043367 2.625167 2.620829 2.076532 1.093870 16 H 4.042138 2.638094 2.646267 2.078233 1.094327 17 H 1.097708 2.140278 3.252099 2.402879 3.848640 18 C 2.610456 2.900975 3.479066 3.292352 4.270322 19 H 2.839897 2.962924 3.766367 2.879443 3.821803 20 H 2.924988 2.708156 2.930456 3.210051 3.891861 21 H 3.522762 3.972063 4.471505 4.366910 5.304358 22 O 4.047984 5.480790 5.979340 6.369957 7.739699 23 H 3.349513 4.606674 4.978958 5.592548 6.876116 24 C 2.546774 3.087566 3.439114 3.884959 4.930990 25 C 3.298074 4.042059 4.640569 4.519886 5.636492 26 C 4.543911 5.023156 5.536008 5.321490 6.230061 27 C 5.115635 5.238861 5.494320 5.564787 6.203136 28 C 4.641110 4.521500 4.507931 5.042185 5.554665 29 C 3.454181 3.414673 3.355815 4.203670 4.888962 30 H 3.600324 3.277387 2.839242 4.226369 4.730467 31 N 5.785292 5.372894 5.088406 5.859580 6.050334 32 O 6.837265 6.438637 6.228271 6.779447 6.896068 33 O 5.842053 5.244584 4.692056 5.856986 5.899847 34 H 6.162470 6.204603 6.428712 6.424352 6.932695 35 H 5.310606 5.890310 6.509439 6.054797 6.988105 36 H 3.297722 4.351643 5.120839 4.764553 6.032289 37 H 2.143876 2.639435 2.540170 3.921352 4.915995 11 12 13 14 15 11 C 0.000000 12 H 1.095156 0.000000 13 H 1.094632 1.774959 0.000000 14 H 1.094486 1.774911 1.776232 0.000000 15 H 2.181094 2.521643 3.089196 2.529733 0.000000 16 H 2.181069 2.522063 2.530464 3.088497 1.767548 17 H 4.561907 5.614460 4.590349 4.461717 4.242792 18 C 5.109965 5.972111 4.740478 5.626945 5.028703 19 H 4.378929 5.275527 3.861705 4.871155 4.725766 20 H 4.911457 5.639939 4.660322 5.576432 4.579357 21 H 6.066397 6.900984 5.585915 6.608144 6.092182 22 O 8.681196 9.695259 8.568880 8.720847 8.066780 23 H 7.915387 8.877327 8.104684 7.793091 6.894241 24 C 5.952543 6.813052 6.418803 5.711229 4.685044 25 C 6.382180 7.295825 6.796181 5.926217 5.452797 26 C 6.831115 7.648250 7.375080 6.212017 5.876950 27 C 6.880513 7.548549 7.595747 6.288865 5.621079 28 C 6.469490 7.071699 7.244857 6.070591 4.865849 29 C 6.004390 6.696292 6.667214 5.791126 4.350279 30 H 6.014690 6.613372 6.700793 5.981932 4.130905 31 N 6.979278 7.385426 7.881226 6.636444 5.165128 32 O 7.653555 7.992022 8.597184 7.189234 5.977197 33 O 6.988611 7.308711 7.902823 6.830188 4.965333 34 H 7.490941 8.073994 8.262776 6.815793 6.276990 35 H 7.418079 8.249733 7.904451 6.693487 6.696652 36 H 6.676242 7.667738 6.927831 6.222326 6.030727 37 H 6.232628 7.043936 6.559704 6.365320 4.830014 16 17 18 19 20 16 H 0.000000 17 H 4.375841 0.000000 18 C 4.016242 3.081203 0.000000 19 H 3.681151 2.966298 1.097057 0.000000 20 H 3.409826 3.615897 1.097473 1.764605 0.000000 21 H 4.969601 3.945430 1.090860 1.790642 1.785189 22 O 7.901599 4.281239 4.688958 5.346348 5.369783 23 H 7.241461 3.612933 5.227430 5.770087 5.653017 24 C 5.520464 2.724913 5.124832 5.363273 5.279501 25 C 6.382159 2.998517 5.859593 5.935267 6.210841 26 C 7.088729 4.177884 7.122206 7.107500 7.414650 27 C 7.045605 4.946156 7.701870 7.719253 7.807304 28 C 6.262825 4.757759 7.139824 7.269320 7.072304 29 C 5.456385 3.791703 5.896165 6.144747 5.808863 30 H 5.111054 4.193825 5.754702 6.109829 5.478591 31 N 6.682041 6.014268 8.129944 8.276042 7.896241 32 O 7.604857 6.942802 9.229407 9.302586 9.030146 33 O 6.353614 6.270201 7.963591 8.201304 7.577204 34 H 7.816675 5.943117 8.732559 8.700888 8.822058 35 H 7.900791 4.777636 7.814481 7.721732 8.208183 36 H 6.751742 2.796717 5.656494 5.702841 6.187652 37 H 5.080578 3.052709 3.989711 4.614766 3.925959 21 22 23 24 25 21 H 0.000000 22 O 4.649196 0.000000 23 H 5.669959 2.444408 0.000000 24 C 5.982847 4.715463 2.652389 0.000000 25 C 6.670663 4.935250 2.911544 1.402995 0.000000 26 C 7.983586 6.245536 4.118223 2.434578 1.395788 27 C 8.637416 7.196524 4.912568 2.819980 2.419671 28 C 8.099704 7.024639 4.736460 2.405319 2.755971 29 C 6.823874 5.910822 3.759022 1.397523 2.413788 30 H 6.672554 6.162398 4.181040 2.168766 3.408032 31 N 9.116284 8.301705 6.009519 3.749288 4.230667 32 O 10.231096 9.295750 6.947975 4.720807 4.923897 33 O 8.932657 8.443190 6.265362 4.115466 4.922120 34 H 9.683771 8.215743 5.915126 3.902409 3.413754 35 H 8.632914 6.684719 4.711761 3.415314 2.153870 36 H 6.355775 4.318660 2.667761 2.153367 1.086186 37 H 4.714754 3.998724 2.628806 2.138988 3.411448 26 27 28 29 30 26 C 0.000000 27 C 1.393341 0.000000 28 C 2.390060 1.392560 0.000000 29 C 2.798489 2.441775 1.393026 0.000000 30 H 3.881601 3.411621 2.145600 1.083517 0.000000 31 N 3.738352 2.468371 1.474702 2.467860 2.659645 32 O 4.109642 2.717897 2.316773 3.565163 3.880254 33 O 4.706805 3.565648 2.317693 2.718798 2.391097 34 H 2.172324 1.082829 2.146128 3.412062 4.286813 35 H 1.085793 2.149622 3.378576 3.884248 4.967391 36 H 2.153628 3.401669 3.842128 3.395694 4.307047 37 H 4.562529 4.804003 3.977972 2.594863 2.377261 31 32 33 34 35 31 N 0.000000 32 O 1.230512 0.000000 33 O 1.229745 2.180039 0.000000 34 H 2.662869 2.393065 3.882818 0.000000 35 H 4.614826 4.774051 5.669441 2.507919 0.000000 36 H 5.316815 5.988158 5.985902 4.313328 2.478365 37 H 4.926916 6.099456 4.754133 5.859483 5.518444 36 37 36 H 0.000000 37 H 3.762352 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.764341 -1.085736 -0.394403 2 7 0 -1.493895 -2.298447 -0.052410 3 6 0 -2.866602 -2.419148 -0.147967 4 7 0 -3.617944 -1.224175 -0.353316 5 6 0 -3.065230 -0.076607 -0.229940 6 6 0 -1.585121 0.105839 0.150385 7 6 0 -1.017136 1.418075 -0.376097 8 8 0 -0.630252 1.583747 -1.514433 9 8 0 -1.011710 2.368013 0.572930 10 6 0 -0.506557 3.670684 0.169542 11 6 0 -0.569049 4.578024 1.382266 12 1 0 -0.193382 5.571989 1.117175 13 1 0 -1.597381 4.683934 1.742174 14 1 0 0.045082 4.184774 2.198414 15 1 0 0.513895 3.543543 -0.203374 16 1 0 -1.120778 4.039030 -0.657868 17 1 0 -1.531587 0.120879 1.246683 18 6 0 -3.905753 1.154761 -0.423119 19 1 0 -3.834549 1.812979 0.451645 20 1 0 -3.548312 1.728729 -1.287551 21 1 0 -4.945073 0.866248 -0.586062 22 8 0 -3.425268 -3.494316 -0.046895 23 1 0 -1.002065 -3.181445 -0.119900 24 6 0 0.644844 -1.123984 0.179624 25 6 0 0.889596 -1.634706 1.463234 26 6 0 2.179607 -1.645495 1.996131 27 6 0 3.250119 -1.143877 1.258714 28 6 0 2.992875 -0.639167 -0.013417 29 6 0 1.714513 -0.621971 -0.566607 30 1 0 1.567190 -0.213618 -1.559357 31 7 0 4.116255 -0.108342 -0.807764 32 8 0 5.233917 -0.122546 -0.293186 33 8 0 3.868172 0.317573 -1.934407 34 1 0 4.262623 -1.140489 1.642567 35 1 0 2.351926 -2.048641 2.989472 36 1 0 0.062081 -2.035549 2.041458 37 1 0 -0.690052 -0.955526 -1.483189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447910 0.2026446 0.1481962 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3718711625 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000077 0.000322 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1082.82080882 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0091 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 -0.000014484 0.000010750 -0.000071968 2 7 0.000002842 -0.000043957 0.000040614 3 6 -0.000058264 -0.000012541 0.000030159 4 7 0.000094826 0.000008157 -0.000018871 5 6 -0.000043496 0.000019116 -0.000017603 6 6 0.000021946 0.000009918 0.000001822 7 6 -0.000024286 0.000018162 0.000004344 8 8 0.000002031 -0.000011716 0.000012318 9 8 0.000026810 0.000003577 -0.000063032 10 6 -0.000017233 -0.000016604 0.000075440 11 6 0.000000771 -0.000005499 -0.000002958 12 1 -0.000001054 0.000004743 -0.000001672 13 1 0.000001074 0.000000164 0.000001113 14 1 -0.000001011 -0.000004149 -0.000000595 15 1 -0.000004274 0.000003715 -0.000007660 16 1 0.000008143 0.000006233 -0.000004528 17 1 0.000006438 -0.000000908 0.000002409 18 6 0.000013319 -0.000018168 0.000000709 19 1 0.000001217 0.000002375 -0.000007251 20 1 -0.000006284 0.000002967 0.000007207 21 1 0.000006208 0.000001596 0.000001934 22 8 -0.000014531 0.000022996 0.000000436 23 1 -0.000003039 0.000001615 -0.000000415 24 6 -0.000005980 -0.000011145 0.000011900 25 6 0.000024258 0.000018318 0.000010377 26 6 -0.000006186 -0.000015903 -0.000002186 27 6 -0.000010971 0.000021084 -0.000013515 28 6 0.000033518 -0.000013909 0.000036640 29 6 -0.000016479 -0.000007585 -0.000012329 30 1 0.000004719 0.000008242 -0.000000504 31 7 -0.000017912 0.000019042 -0.000017400 32 8 -0.000001084 -0.000003602 -0.000003376 33 8 -0.000000361 -0.000001780 -0.000001864 34 1 -0.000000166 -0.000009607 -0.000000594 35 1 -0.000004057 -0.000003136 -0.000000354 36 1 -0.000002525 -0.000004125 -0.000002154 37 1 0.000005558 0.000001562 0.000013408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094826 RMS 0.000020604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080641 RMS 0.000010668 Search for a local minimum. Step number 15 out of a maximum of 202 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 8 9 10 11 12 13 14 15 DE= -9.07D-07 DEPred=-6.19D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.19D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00211 0.00307 0.00326 0.00417 0.00570 Eigenvalues --- 0.00583 0.00642 0.01349 0.01681 0.01879 Eigenvalues --- 0.01884 0.02123 0.02182 0.02286 0.02786 Eigenvalues --- 0.02801 0.02819 0.02837 0.02844 0.02850 Eigenvalues --- 0.02856 0.04084 0.04482 0.04726 0.05251 Eigenvalues --- 0.05341 0.05364 0.05466 0.05607 0.05650 Eigenvalues --- 0.06297 0.06668 0.06890 0.07305 0.07375 Eigenvalues --- 0.11130 0.11502 0.12877 0.13639 0.14782 Eigenvalues --- 0.15599 0.15964 0.15972 0.15997 0.15999 Eigenvalues --- 0.16001 0.16007 0.16019 0.16039 0.16274 Eigenvalues --- 0.16476 0.19074 0.20855 0.21925 0.21991 Eigenvalues --- 0.22376 0.23312 0.23526 0.24761 0.24985 Eigenvalues --- 0.24998 0.25032 0.25066 0.25124 0.25477 Eigenvalues --- 0.25627 0.27088 0.28838 0.29715 0.29981 Eigenvalues --- 0.30699 0.31216 0.31587 0.31759 0.31806 Eigenvalues --- 0.31920 0.31965 0.32029 0.32057 0.32174 Eigenvalues --- 0.32192 0.32264 0.32457 0.33270 0.33296 Eigenvalues --- 0.33347 0.33816 0.34983 0.38523 0.40343 Eigenvalues --- 0.44524 0.44899 0.49788 0.50432 0.50610 Eigenvalues --- 0.51866 0.55823 0.56247 0.56578 0.57028 Eigenvalues --- 0.75380 0.94472 0.94610 0.99923 1.03241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.64068827D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40973 -0.24071 -0.33624 0.13457 0.05829 RFO-DIIS coefs: 0.00193 -0.01247 -0.01928 0.00419 Iteration 1 RMS(Cart)= 0.00073099 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75140 0.00004 0.00015 -0.00000 0.00015 2.75155 R2 2.92164 0.00000 -0.00015 0.00008 -0.00006 2.92158 R3 2.87634 0.00000 0.00009 -0.00005 0.00004 2.87638 R4 2.07692 -0.00000 0.00000 -0.00003 -0.00002 2.07690 R5 2.61030 0.00001 -0.00004 0.00004 -0.00001 2.61029 R6 1.91426 0.00000 0.00001 -0.00000 0.00001 1.91427 R7 2.69552 0.00008 0.00086 -0.00040 0.00045 2.69598 R8 2.29764 0.00000 -0.00007 0.00003 -0.00004 2.29760 R9 2.41828 0.00001 0.00007 -0.00004 0.00003 2.41831 R10 2.90837 -0.00001 -0.00012 0.00003 -0.00009 2.90828 R11 2.84092 0.00001 0.00004 0.00000 0.00005 2.84097 R12 2.87943 -0.00001 0.00001 -0.00002 -0.00001 2.87942 R13 2.07437 0.00000 0.00001 -0.00001 0.00000 2.07437 R14 2.29346 -0.00001 -0.00004 0.00002 -0.00002 2.29343 R15 2.53749 0.00002 -0.00005 0.00007 0.00002 2.53751 R16 2.74814 -0.00006 0.00017 -0.00025 -0.00008 2.74806 R17 2.86459 0.00001 -0.00001 0.00004 0.00002 2.86461 R18 2.06712 0.00001 -0.00002 0.00003 0.00001 2.06713 R19 2.06798 0.00001 -0.00003 0.00003 0.00000 2.06798 R20 2.06954 0.00000 0.00002 -0.00001 0.00001 2.06955 R21 2.06855 0.00000 -0.00002 0.00001 -0.00001 2.06855 R22 2.06828 0.00000 0.00001 -0.00000 0.00001 2.06828 R23 2.07314 0.00000 -0.00001 0.00000 -0.00001 2.07313 R24 2.07392 -0.00000 -0.00001 0.00001 0.00000 2.07392 R25 2.06143 0.00001 0.00001 0.00001 0.00001 2.06144 R26 2.65128 -0.00000 -0.00010 0.00005 -0.00004 2.65123 R27 2.64094 0.00001 -0.00004 0.00005 0.00001 2.64094 R28 2.63766 0.00002 0.00007 -0.00000 0.00007 2.63773 R29 2.05259 -0.00000 0.00001 -0.00002 -0.00001 2.05258 R30 2.63303 0.00001 -0.00006 0.00006 -0.00000 2.63303 R31 2.05185 0.00000 0.00000 -0.00000 0.00000 2.05185 R32 2.63156 -0.00001 0.00004 -0.00005 -0.00001 2.63154 R33 2.04625 0.00001 0.00003 -0.00001 0.00001 2.04626 R34 2.63244 -0.00001 -0.00007 0.00001 -0.00006 2.63238 R35 2.78678 0.00003 0.00017 -0.00005 0.00011 2.78690 R36 2.04755 0.00001 0.00003 -0.00001 0.00002 2.04757 R37 2.32533 0.00000 -0.00003 0.00003 -0.00001 2.32532 R38 2.32388 -0.00000 -0.00005 0.00003 -0.00002 2.32386 A1 1.86833 0.00000 0.00012 -0.00010 0.00002 1.86835 A2 1.93306 -0.00000 -0.00010 0.00012 0.00002 1.93308 A3 1.94469 -0.00001 -0.00013 -0.00006 -0.00020 1.94449 A4 1.95841 0.00001 0.00006 0.00005 0.00011 1.95852 A5 1.86884 -0.00000 0.00015 -0.00012 0.00003 1.86887 A6 1.89020 0.00000 -0.00009 0.00010 0.00001 1.89021 A7 2.15854 -0.00001 -0.00013 -0.00006 -0.00018 2.15836 A8 2.05681 -0.00000 -0.00003 -0.00013 -0.00017 2.05664 A9 1.98420 0.00001 -0.00014 -0.00001 -0.00014 1.98405 A10 2.04903 0.00000 0.00003 0.00004 0.00006 2.04909 A11 2.12720 -0.00001 0.00016 -0.00013 0.00003 2.12723 A12 2.10686 0.00001 -0.00018 0.00009 -0.00009 2.10677 A13 2.10583 -0.00002 -0.00019 0.00009 -0.00010 2.10573 A14 2.14778 0.00001 0.00013 0.00001 0.00015 2.14793 A15 2.07218 -0.00001 -0.00016 0.00008 -0.00008 2.07210 A16 2.06275 -0.00001 0.00002 -0.00009 -0.00007 2.06267 A17 1.90934 0.00001 0.00013 0.00001 0.00014 1.90948 A18 1.92207 -0.00002 -0.00002 -0.00011 -0.00014 1.92194 A19 1.91409 0.00000 -0.00017 0.00017 0.00000 1.91409 A20 1.95540 0.00000 -0.00002 0.00004 0.00002 1.95542 A21 1.87059 -0.00001 -0.00003 -0.00005 -0.00008 1.87051 A22 1.89136 0.00001 0.00011 -0.00006 0.00006 1.89142 A23 2.16575 -0.00001 -0.00010 0.00002 -0.00008 2.16567 A24 1.94610 0.00001 0.00002 0.00004 0.00006 1.94615 A25 2.17128 0.00001 0.00009 -0.00006 0.00003 2.17131 A26 2.02535 -0.00001 -0.00001 -0.00003 -0.00005 2.02530 A27 1.87542 0.00000 0.00003 0.00000 0.00003 1.87545 A28 1.89072 0.00000 -0.00007 0.00009 0.00002 1.89074 A29 1.89259 0.00000 -0.00007 0.00009 0.00002 1.89262 A30 1.96142 -0.00001 -0.00011 0.00003 -0.00008 1.96134 A31 1.96089 -0.00000 0.00007 -0.00007 -0.00000 1.96089 A32 1.88070 0.00000 0.00014 -0.00012 0.00002 1.88072 A33 1.91289 -0.00001 -0.00006 0.00000 -0.00006 1.91284 A34 1.93872 0.00000 0.00010 -0.00007 0.00003 1.93875 A35 1.93732 0.00000 -0.00003 0.00005 0.00002 1.93734 A36 1.89022 0.00000 -0.00000 0.00001 0.00000 1.89022 A37 1.89033 0.00000 -0.00004 0.00004 -0.00001 1.89033 A38 1.89306 -0.00000 0.00003 -0.00002 0.00001 1.89307 A39 1.93124 0.00001 0.00017 -0.00006 0.00012 1.93135 A40 1.92569 -0.00001 -0.00018 0.00002 -0.00015 1.92553 A41 1.91266 0.00001 -0.00006 0.00009 0.00003 1.91269 A42 1.86830 0.00000 0.00010 -0.00008 0.00002 1.86832 A43 1.91732 -0.00000 0.00005 0.00000 0.00005 1.91737 A44 1.90813 0.00000 -0.00008 0.00002 -0.00006 1.90807 A45 2.11261 0.00001 0.00001 0.00005 0.00005 2.11267 A46 2.09235 -0.00002 -0.00008 -0.00000 -0.00008 2.09227 A47 2.07804 0.00000 0.00007 -0.00004 0.00003 2.07807 A48 2.10987 -0.00001 -0.00009 0.00004 -0.00005 2.10983 A49 2.08114 0.00001 0.00013 -0.00005 0.00008 2.08122 A50 2.09211 -0.00000 -0.00004 0.00001 -0.00003 2.09208 A51 2.10045 -0.00000 0.00000 0.00001 0.00001 2.10046 A52 2.09304 0.00000 0.00002 0.00001 0.00003 2.09307 A53 2.08969 -0.00000 -0.00002 -0.00001 -0.00003 2.08965 A54 2.06239 -0.00000 0.00007 -0.00007 0.00000 2.06239 A55 2.13166 -0.00001 -0.00013 0.00006 -0.00007 2.13159 A56 2.08913 0.00001 0.00005 0.00002 0.00007 2.08920 A57 2.13740 0.00001 -0.00011 0.00011 -0.00000 2.13740 A58 2.07351 -0.00000 0.00005 -0.00006 -0.00001 2.07351 A59 2.07227 -0.00000 0.00006 -0.00005 0.00001 2.07227 A60 2.07821 0.00000 0.00005 -0.00004 0.00001 2.07822 A61 2.11829 -0.00001 -0.00014 0.00007 -0.00007 2.11822 A62 2.08665 0.00000 0.00009 -0.00003 0.00006 2.08670 A63 2.05161 -0.00000 0.00003 -0.00005 -0.00002 2.05158 A64 2.05384 0.00000 0.00004 -0.00005 -0.00001 2.05383 A65 2.17773 -0.00000 -0.00007 0.00010 0.00004 2.17777 D1 0.71953 0.00000 0.00029 0.00043 0.00072 0.72025 D2 -2.87781 -0.00001 -0.00051 -0.00007 -0.00058 -2.87839 D3 2.85957 0.00001 0.00039 0.00051 0.00089 2.86047 D4 -0.73776 -0.00000 -0.00041 -0.00000 -0.00041 -0.73817 D5 -1.31831 0.00001 0.00011 0.00067 0.00078 -1.31753 D6 1.36754 -0.00000 -0.00069 0.00017 -0.00052 1.36702 D7 -0.81282 -0.00000 0.00007 0.00009 0.00016 -0.81266 D8 -2.96919 -0.00000 0.00003 0.00010 0.00013 -2.96906 D9 1.23412 0.00000 0.00001 0.00013 0.00014 1.23426 D10 -2.93700 -0.00000 0.00008 -0.00003 0.00005 -2.93695 D11 1.18982 -0.00000 0.00004 -0.00002 0.00002 1.18984 D12 -0.89006 -0.00000 0.00002 0.00001 0.00003 -0.89004 D13 1.27448 -0.00001 0.00006 -0.00010 -0.00005 1.27443 D14 -0.88189 -0.00001 0.00002 -0.00009 -0.00007 -0.88196 D15 -2.96177 -0.00001 -0.00000 -0.00006 -0.00006 -2.96183 D16 -0.69868 -0.00001 -0.00032 -0.00002 -0.00034 -0.69902 D17 2.46384 -0.00001 -0.00037 0.00003 -0.00034 2.46350 D18 1.38807 -0.00000 -0.00019 -0.00003 -0.00022 1.38785 D19 -1.73261 0.00000 -0.00024 0.00002 -0.00022 -1.73282 D20 -2.83604 0.00000 -0.00002 -0.00009 -0.00011 -2.83616 D21 0.32647 0.00000 -0.00008 -0.00003 -0.00011 0.32636 D22 -0.20845 -0.00001 -0.00072 -0.00071 -0.00142 -0.20987 D23 2.94794 -0.00002 -0.00087 -0.00054 -0.00141 2.94653 D24 -2.91112 -0.00000 0.00003 -0.00019 -0.00016 -2.91129 D25 0.24527 -0.00001 -0.00012 -0.00003 -0.00015 0.24511 D26 -0.19749 0.00002 0.00077 0.00040 0.00117 -0.19633 D27 2.92949 0.00002 0.00092 0.00024 0.00116 2.93064 D28 -0.00785 -0.00001 -0.00032 0.00009 -0.00023 -0.00808 D29 -3.11577 -0.00000 0.00000 -0.00001 -0.00001 -3.11578 D30 0.54263 0.00000 -0.00013 -0.00030 -0.00043 0.54220 D31 2.67919 -0.00001 -0.00009 -0.00040 -0.00049 2.67871 D32 -1.53149 -0.00000 0.00002 -0.00048 -0.00046 -1.53195 D33 -2.63247 -0.00000 -0.00045 -0.00020 -0.00064 -2.63312 D34 -0.49591 -0.00001 -0.00041 -0.00030 -0.00070 -0.49661 D35 1.57659 -0.00001 -0.00030 -0.00038 -0.00068 1.57592 D36 2.18579 0.00001 0.00104 0.00011 0.00115 2.18694 D37 -2.03305 0.00000 0.00116 -0.00001 0.00115 -2.03190 D38 0.06889 -0.00000 0.00090 0.00009 0.00099 0.06988 D39 -0.92378 0.00001 0.00134 0.00001 0.00135 -0.92243 D40 1.14056 0.00001 0.00146 -0.00010 0.00135 1.14192 D41 -3.04068 0.00000 0.00120 -0.00001 0.00119 -3.03949 D42 0.71456 0.00000 0.00062 -0.00000 0.00062 0.71518 D43 -2.43778 0.00001 0.00101 -0.00026 0.00075 -2.43703 D44 -1.41474 -0.00000 0.00049 0.00003 0.00052 -1.41423 D45 1.71610 0.00000 0.00088 -0.00023 0.00065 1.71675 D46 2.80826 -0.00000 0.00047 0.00011 0.00057 2.80883 D47 -0.34408 0.00000 0.00085 -0.00015 0.00071 -0.34338 D48 -3.12593 -0.00000 -0.00019 0.00010 -0.00009 -3.12602 D49 0.00487 0.00000 0.00020 -0.00016 0.00004 0.00491 D50 -3.12772 0.00001 -0.00056 0.00023 -0.00033 -3.12805 D51 -1.00462 0.00000 -0.00071 0.00031 -0.00040 -1.00502 D52 1.03194 0.00001 -0.00062 0.00026 -0.00036 1.03158 D53 3.13974 0.00000 -0.00013 0.00013 0.00000 3.13974 D54 -1.05538 0.00000 -0.00011 0.00010 -0.00001 -1.05539 D55 1.05241 0.00000 -0.00002 0.00005 0.00003 1.05244 D56 1.06143 -0.00000 0.00000 0.00001 0.00001 1.06144 D57 -3.13368 -0.00000 0.00002 -0.00003 -0.00001 -3.13369 D58 -1.02590 -0.00000 0.00011 -0.00007 0.00004 -1.02586 D59 -1.06315 0.00000 -0.00015 0.00020 0.00005 -1.06310 D60 1.02492 0.00000 -0.00013 0.00017 0.00003 1.02495 D61 3.13271 0.00000 -0.00005 0.00012 0.00008 3.13279 D62 -3.12075 -0.00000 -0.00005 0.00003 -0.00002 -3.12077 D63 0.03232 0.00000 -0.00004 0.00004 -0.00001 0.03231 D64 0.00009 -0.00000 0.00000 -0.00003 -0.00003 0.00007 D65 -3.13002 -0.00000 0.00001 -0.00002 -0.00001 -3.13004 D66 3.11779 0.00000 0.00004 -0.00003 0.00001 3.11780 D67 -0.01437 0.00000 0.00006 -0.00004 0.00002 -0.01435 D68 -0.00329 0.00000 -0.00001 0.00002 0.00001 -0.00328 D69 -3.13546 0.00000 0.00001 0.00001 0.00003 -3.13543 D70 0.00236 0.00000 0.00002 -0.00000 0.00002 0.00238 D71 -3.13675 0.00000 0.00007 -0.00002 0.00005 -3.13670 D72 3.13241 0.00000 0.00002 -0.00001 0.00001 3.13242 D73 -0.00670 0.00000 0.00007 -0.00003 0.00004 -0.00666 D74 -0.00151 0.00000 -0.00004 0.00003 -0.00001 -0.00152 D75 -3.13859 -0.00000 -0.00009 0.00001 -0.00008 -3.13867 D76 3.13760 -0.00000 -0.00009 0.00005 -0.00004 3.13756 D77 0.00052 -0.00000 -0.00014 0.00003 -0.00011 0.00042 D78 -0.00180 -0.00000 0.00003 -0.00004 -0.00001 -0.00181 D79 -3.13849 -0.00000 0.00000 -0.00002 -0.00002 -3.13851 D80 3.13539 0.00000 0.00008 -0.00002 0.00006 3.13545 D81 -0.00130 0.00000 0.00005 -0.00000 0.00005 -0.00126 D82 0.00423 -0.00000 -0.00001 0.00001 0.00000 0.00424 D83 3.13657 -0.00000 -0.00003 0.00002 -0.00001 3.13656 D84 3.14093 0.00000 0.00003 -0.00001 0.00002 3.14095 D85 -0.00992 -0.00000 0.00000 0.00000 0.00000 -0.00991 D86 -0.01639 -0.00000 -0.00057 0.00031 -0.00025 -0.01664 D87 3.12686 0.00000 -0.00007 -0.00002 -0.00009 3.12677 D88 3.12992 -0.00000 -0.00060 0.00033 -0.00027 3.12965 D89 -0.01002 0.00000 -0.00010 -0.00000 -0.00010 -0.01012 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005077 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.292005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099097 -0.183627 0.116603 2 7 0 0.182054 -0.426637 1.549840 3 6 0 1.253764 -0.040630 2.331154 4 7 0 2.435693 0.389927 1.658107 5 6 0 2.569468 0.213970 0.397627 6 6 0 1.499567 -0.468278 -0.473211 7 6 0 1.561716 -0.004471 -1.923298 8 8 0 1.073221 1.030190 -2.327960 9 8 0 2.234752 -0.876886 -2.690765 10 6 0 2.371319 -0.519878 -4.093840 11 6 0 3.137573 -1.636654 -4.774701 12 1 0 3.259183 -1.403645 -5.837853 13 1 0 4.131959 -1.757866 -4.333434 14 1 0 2.602546 -2.587712 -4.690191 15 1 0 1.370191 -0.385566 -4.513686 16 1 0 2.891573 0.440766 -4.157514 17 1 0 1.699489 -1.547291 -0.446247 18 6 0 3.846860 0.654027 -0.261736 19 1 0 4.303249 -0.176545 -0.814348 20 1 0 3.645743 1.451754 -0.988118 21 1 0 4.541304 1.021549 0.495011 22 8 0 1.209106 -0.076914 3.545628 23 1 0 -0.685302 -0.517408 2.065207 24 6 0 -0.979181 -1.051776 -0.516228 25 6 0 -1.160989 -2.384752 -0.118170 26 6 0 -2.134480 -3.185228 -0.718069 27 6 0 -2.943567 -2.671048 -1.729203 28 6 0 -2.751723 -1.346866 -2.115134 29 6 0 -1.789282 -0.528814 -1.527825 30 1 0 -1.677177 0.493781 -1.868073 31 7 0 -3.603026 -0.787048 -3.181348 32 8 0 -4.437182 -1.532479 -3.693857 33 8 0 -3.426657 0.388928 -3.494755 34 1 0 -3.709107 -3.265200 -2.212386 35 1 0 -2.264856 -4.213517 -0.394692 36 1 0 -0.540313 -2.790983 0.675256 37 1 0 -0.134219 0.868482 -0.099108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456058 0.000000 3 C 2.501587 1.381309 0.000000 4 N 2.857425 2.399456 1.426649 0.000000 5 C 2.517893 2.727217 2.352535 1.279714 0.000000 6 C 1.546034 2.414603 2.847413 2.481000 1.538995 7 C 2.516455 3.760902 4.265736 3.707539 2.539679 8 O 2.897957 4.237199 4.783993 4.260868 3.214622 9 O 3.594849 4.732761 5.184721 4.534080 3.292441 10 C 4.796237 6.054148 6.539049 5.823812 4.555335 11 C 5.938727 7.085129 7.522579 6.780906 5.522729 12 H 6.850557 8.062337 8.521279 7.751417 6.478704 13 H 6.208464 7.210189 7.459868 6.587025 5.358400 14 H 5.928924 7.033279 7.589869 7.013919 5.808305 15 H 4.805833 6.178973 6.854514 6.310920 5.091041 16 H 5.143526 6.377129 6.709469 5.833683 4.572144 17 H 2.176610 2.746423 3.191027 2.953493 2.137996 18 C 3.858825 4.228527 3.732261 2.397277 1.503377 19 H 4.305997 4.757749 4.383151 3.149872 2.151135 20 H 4.058765 4.686868 4.355036 3.097452 2.147270 21 H 4.618315 4.713063 3.912488 2.487034 2.133027 22 O 3.605790 2.271631 1.215837 2.298955 3.441672 23 H 2.126911 1.012991 2.014453 3.275607 3.729513 24 C 1.522117 2.451102 3.757132 4.297395 3.876874 25 C 2.547133 2.901764 4.162346 4.877512 4.575555 26 C 3.833426 4.256709 5.537730 6.270122 5.909860 27 C 4.341897 5.055592 6.404934 7.055486 6.575735 28 C 3.802756 4.783922 6.125329 6.645531 6.088124 29 C 2.527701 3.656314 4.938640 5.370723 4.822633 30 H 2.748267 3.998255 5.148739 5.418527 4.821377 31 N 4.994628 6.069668 7.384661 7.827626 7.204913 32 O 6.075922 7.075068 8.420999 8.920514 8.299606 33 O 5.079436 6.255868 7.485457 7.805071 7.150857 34 H 5.424269 6.111703 7.461346 8.130144 7.637885 35 H 4.699969 4.910095 6.101140 6.892086 6.603112 36 H 2.742123 2.622373 3.677655 4.465512 4.333307 37 H 1.099046 2.120470 2.942644 3.149805 2.825784 6 7 8 9 10 6 C 0.000000 7 C 1.523723 0.000000 8 O 2.422246 1.213632 0.000000 9 O 2.371709 1.342792 2.262238 0.000000 10 C 3.724456 2.373258 2.684418 1.454210 0.000000 11 C 4.748788 3.643878 4.166551 2.394812 1.515884 12 H 5.722810 4.490303 4.798055 3.351283 2.147307 13 H 4.847045 3.935644 4.599028 2.659677 2.165611 14 H 4.846801 3.925832 4.583468 2.657047 2.164495 15 H 4.043392 2.625267 2.621060 2.076512 1.093877 16 H 4.042045 2.637892 2.645958 2.078214 1.094329 17 H 1.097709 2.140316 3.252148 2.402875 3.848619 18 C 2.610378 2.901084 3.479059 3.292837 4.270867 19 H 2.839386 2.962327 3.765675 2.879253 3.821688 20 H 2.925359 2.708933 2.931000 3.211303 3.893199 21 H 3.522669 3.972263 4.471782 4.367311 5.304940 22 O 4.048283 5.480760 5.978560 6.370597 7.740054 23 H 3.349572 4.606557 4.978693 5.592424 6.875813 24 C 2.546864 3.087532 3.439377 3.884400 4.930322 25 C 3.298103 4.041948 4.640765 4.519177 5.635682 26 C 4.544015 5.023113 5.536321 5.320729 6.229137 27 C 5.115775 5.238882 5.494749 5.564046 6.202181 28 C 4.641261 4.521569 4.508425 5.041544 5.553805 29 C 3.454331 3.414751 3.356282 4.203145 4.888262 30 H 3.600403 3.277459 2.839704 4.225960 4.729890 31 N 5.785506 5.373051 5.088999 5.859043 6.049530 32 O 6.837403 6.438670 6.228763 6.778694 6.895000 33 O 5.842279 5.244818 4.692711 5.856640 5.899268 34 H 6.162612 6.204635 6.429183 6.423577 6.931683 35 H 5.310731 5.890277 6.509743 6.054051 6.987188 36 H 3.297733 4.351512 5.120953 4.763911 6.031567 37 H 2.143861 2.639302 2.540048 3.921099 4.915603 11 12 13 14 15 11 C 0.000000 12 H 1.095160 0.000000 13 H 1.094629 1.774961 0.000000 14 H 1.094489 1.774913 1.776238 0.000000 15 H 2.181052 2.521546 3.089184 2.529684 0.000000 16 H 2.181080 2.522009 2.530511 3.088521 1.767566 17 H 4.561972 5.614508 4.590368 4.461955 4.242888 18 C 5.110496 5.972643 4.741017 5.627469 5.029287 19 H 4.378940 5.275552 3.861850 4.871167 4.725634 20 H 4.912709 5.641158 4.661460 5.577714 4.580776 21 H 6.066825 6.901490 5.586286 6.608469 6.092862 22 O 8.682145 9.696017 8.570198 8.722069 8.066830 23 H 7.915266 8.877091 8.104773 7.793042 6.893785 24 C 5.951835 6.812286 6.418207 5.710502 4.684342 25 C 6.381267 7.294880 6.795346 5.925265 5.451988 26 C 6.829999 7.647080 7.374041 6.210813 5.876014 27 C 6.879338 7.547279 7.594668 6.287588 5.620078 28 C 6.468468 7.070563 7.243953 6.069499 4.864908 29 C 6.003616 6.695421 6.666565 5.790317 4.349500 30 H 6.014071 6.612642 6.700297 5.981302 4.130251 31 N 6.978272 7.384248 7.880341 6.635369 5.164223 32 O 7.652188 7.990454 8.595931 7.187765 5.976045 33 O 6.987872 7.307796 7.902201 6.829403 4.964657 34 H 7.489635 8.072574 8.261550 6.814357 6.275949 35 H 7.416936 8.248539 7.903364 6.692246 6.695737 36 H 6.675429 7.666908 6.927080 6.221487 6.030023 37 H 6.232295 7.043503 6.559535 6.364998 4.829532 16 17 18 19 20 16 H 0.000000 17 H 4.375721 0.000000 18 C 4.016857 3.080755 0.000000 19 H 3.681122 2.965469 1.097052 0.000000 20 H 3.411149 3.616048 1.097474 1.764616 0.000000 21 H 4.970402 3.944720 1.090866 1.790676 1.785154 22 O 7.901714 4.282237 4.689141 5.347246 5.369254 23 H 7.241160 3.613210 5.227563 5.770067 5.653172 24 C 5.519908 2.725015 5.124959 5.362739 5.280177 25 C 6.381466 2.998551 5.859466 5.934537 6.211301 26 C 7.087936 4.178043 7.122117 7.106743 7.415222 27 C 7.044781 4.946390 7.701914 7.718539 7.808054 28 C 6.262088 4.758008 7.140025 7.268722 7.073190 29 C 5.455800 3.791916 5.896455 6.144271 5.809770 30 H 5.110560 4.193976 5.755083 6.109433 5.479554 31 N 6.681336 6.014600 8.130291 8.275541 7.897287 32 O 7.603902 6.943048 9.229605 9.301895 9.031076 33 O 6.353107 6.270544 7.964091 8.200963 7.578369 34 H 7.815797 5.943346 8.732583 8.700123 8.822828 35 H 7.899997 4.777808 7.814329 7.720962 8.208693 36 H 6.751127 2.796650 5.656265 5.702131 6.187948 37 H 5.080258 3.052696 3.990166 4.614626 3.926660 21 22 23 24 25 21 H 0.000000 22 O 4.649348 0.000000 23 H 5.670213 2.444271 0.000000 24 C 5.983062 4.715679 2.652493 0.000000 25 C 6.670458 4.936282 2.912110 1.402972 0.000000 26 C 7.983397 6.246623 4.118738 2.434559 1.395825 27 C 8.637459 7.197087 4.912787 2.819958 2.419707 28 C 8.100030 7.024612 4.736385 2.405303 2.755995 29 C 6.824353 5.910539 3.758827 1.397527 2.413791 30 H 6.673245 6.161532 4.180552 2.168739 3.408015 31 N 9.116838 8.301392 6.009339 3.749334 4.230752 32 O 10.231465 9.295664 6.947934 4.720823 4.923957 33 O 8.933467 8.442411 6.264954 4.115506 4.922182 34 H 9.683774 8.216368 5.915366 3.902396 3.413772 35 H 8.632572 6.686255 4.712464 3.415310 2.153920 36 H 6.355369 4.320378 2.668731 2.153388 1.086180 37 H 4.715604 3.997799 2.628430 2.139005 3.411474 26 27 28 29 30 26 C 0.000000 27 C 1.393340 0.000000 28 C 2.390053 1.392553 0.000000 29 C 2.798465 2.441740 1.392995 0.000000 30 H 3.881590 3.411623 2.145617 1.083530 0.000000 31 N 3.738400 2.468414 1.474763 2.467892 2.659720 32 O 4.109663 2.717920 2.316806 3.565167 3.880315 33 O 4.706835 3.565669 2.317730 2.718834 2.391186 34 H 2.172286 1.082836 2.146170 3.412061 4.286867 35 H 1.085794 2.149600 3.378557 3.884225 4.967381 36 H 2.153638 3.401682 3.842146 3.395718 4.307047 37 H 4.562535 4.803949 3.977871 2.594783 2.377048 31 32 33 34 35 31 N 0.000000 32 O 1.230508 0.000000 33 O 1.229735 2.180047 0.000000 34 H 2.662964 2.393151 3.882898 0.000000 35 H 4.614850 4.774040 5.669451 2.507824 0.000000 36 H 5.316894 5.988202 5.985967 4.313307 2.478395 37 H 4.926825 6.099371 4.754002 5.859445 5.518488 36 37 36 H 0.000000 37 H 3.762477 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.764707 -1.085527 -0.393791 2 7 0 -1.494474 -2.298164 -0.051653 3 6 0 -2.867119 -2.418748 -0.148184 4 7 0 -3.618511 -1.223421 -0.352954 5 6 0 -3.065494 -0.075999 -0.229411 6 6 0 -1.585355 0.106228 0.150706 7 6 0 -1.017112 1.418176 -0.376197 8 8 0 -0.630794 1.583489 -1.514763 9 8 0 -1.010605 2.368208 0.572743 10 6 0 -0.504996 3.670505 0.168877 11 6 0 -0.566667 4.578220 1.381376 12 1 0 -0.190612 5.571920 1.115825 13 1 0 -1.594820 4.684743 1.741605 14 1 0 0.047569 4.184945 2.197438 15 1 0 0.515311 3.542827 -0.204270 16 1 0 -1.119279 4.038933 -0.658453 17 1 0 -1.531801 0.121535 1.247001 18 6 0 -3.905924 1.155565 -0.421943 19 1 0 -3.833484 1.814147 0.452439 20 1 0 -3.549309 1.729012 -1.287063 21 1 0 -4.945522 0.867315 -0.583611 22 8 0 -3.425889 -3.493963 -0.048438 23 1 0 -1.002752 -3.181202 -0.119501 24 6 0 0.644527 -1.123924 0.180166 25 6 0 0.889296 -1.634181 1.463933 26 6 0 2.179425 -1.645069 1.996639 27 6 0 3.249941 -1.143999 1.258859 28 6 0 2.992625 -0.639735 -0.013427 29 6 0 1.714213 -0.622462 -0.566418 30 1 0 1.566771 -0.214468 -1.559311 31 7 0 4.116059 -0.109449 -0.808171 32 8 0 5.233728 -0.123461 -0.293616 33 8 0 3.867916 0.315983 -1.934973 34 1 0 4.262477 -1.140674 1.642648 35 1 0 2.351842 -2.047885 2.990098 36 1 0 0.061803 -2.034595 2.042475 37 1 0 -0.690466 -0.955654 -1.482609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448020 0.2026401 0.1482008 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3632472137 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000063 -0.000039 0.000119 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1082.82080900 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0091 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 -0.000028038 0.000010254 -0.000021177 2 7 0.000008051 -0.000056276 0.000002479 3 6 0.000034395 0.000045194 -0.000016344 4 7 -0.000021389 -0.000033899 0.000015101 5 6 -0.000011625 0.000012075 0.000012862 6 6 0.000007801 -0.000000441 -0.000002631 7 6 -0.000020536 -0.000001209 0.000009255 8 8 0.000000764 0.000003567 -0.000001621 9 8 0.000023675 0.000011515 -0.000042166 10 6 -0.000013034 -0.000022637 0.000050500 11 6 -0.000002146 -0.000000177 -0.000007677 12 1 0.000000644 0.000001296 -0.000000312 13 1 0.000002172 0.000000869 0.000002976 14 1 -0.000000550 -0.000001618 0.000000921 15 1 -0.000002601 0.000008201 -0.000004275 16 1 0.000006643 0.000004147 -0.000005327 17 1 0.000006188 -0.000001974 -0.000003221 18 6 0.000001920 -0.000010832 0.000001811 19 1 -0.000001435 0.000000712 -0.000004227 20 1 -0.000001847 0.000004019 -0.000001271 21 1 0.000001276 0.000001106 -0.000000262 22 8 -0.000007432 0.000009456 0.000005682 23 1 -0.000003849 0.000003193 0.000000901 24 6 0.000019604 0.000010212 0.000016653 25 6 -0.000003632 -0.000007652 -0.000001249 26 6 0.000008357 -0.000001725 0.000009271 27 6 -0.000009293 0.000005560 -0.000010928 28 6 0.000001405 -0.000008098 0.000010950 29 6 -0.000001732 0.000011785 -0.000006013 30 1 -0.000001972 0.000000508 -0.000001514 31 7 0.000016145 -0.000006589 -0.000009738 32 8 -0.000008806 0.000002277 0.000000437 33 8 -0.000007054 0.000005990 0.000000243 34 1 -0.000000694 -0.000000074 -0.000000739 35 1 0.000000667 -0.000002324 0.000000529 36 1 0.000002035 0.000000141 0.000002657 37 1 0.000005923 0.000003447 -0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056276 RMS 0.000013283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039198 RMS 0.000005916 Search for a local minimum. Step number 16 out of a maximum of 202 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 8 9 10 11 12 13 14 15 16 DE= -1.78D-07 DEPred=-1.29D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.93D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00212 0.00305 0.00318 0.00368 0.00492 Eigenvalues --- 0.00582 0.00642 0.01081 0.01552 0.01884 Eigenvalues --- 0.01896 0.02123 0.02125 0.02184 0.02782 Eigenvalues --- 0.02801 0.02819 0.02837 0.02845 0.02850 Eigenvalues --- 0.02858 0.04103 0.04486 0.04752 0.05251 Eigenvalues --- 0.05338 0.05366 0.05476 0.05615 0.05646 Eigenvalues --- 0.06331 0.06666 0.06843 0.07291 0.07420 Eigenvalues --- 0.11180 0.11584 0.12933 0.13649 0.14790 Eigenvalues --- 0.15644 0.15955 0.15990 0.15998 0.16000 Eigenvalues --- 0.16002 0.16009 0.16022 0.16032 0.16269 Eigenvalues --- 0.16475 0.19233 0.20842 0.21927 0.22000 Eigenvalues --- 0.23286 0.23473 0.23994 0.24694 0.24935 Eigenvalues --- 0.24983 0.25004 0.25036 0.25161 0.25559 Eigenvalues --- 0.25819 0.27290 0.28793 0.29571 0.30064 Eigenvalues --- 0.30910 0.31347 0.31586 0.31756 0.31805 Eigenvalues --- 0.31921 0.31953 0.32034 0.32060 0.32177 Eigenvalues --- 0.32192 0.32260 0.32445 0.33269 0.33301 Eigenvalues --- 0.33348 0.33784 0.34994 0.39960 0.41332 Eigenvalues --- 0.44742 0.47022 0.49746 0.50567 0.50574 Eigenvalues --- 0.52008 0.55732 0.56320 0.56382 0.56922 Eigenvalues --- 0.75330 0.94393 0.94544 1.00038 1.03136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.64534296D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66099 -0.49778 -0.14493 -0.05763 0.03935 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085440 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75155 0.00001 0.00015 -0.00002 0.00012 2.75167 R2 2.92158 -0.00000 -0.00009 0.00005 -0.00004 2.92154 R3 2.87638 -0.00002 0.00006 -0.00010 -0.00004 2.87635 R4 2.07690 0.00000 -0.00002 0.00001 -0.00001 2.07689 R5 2.61029 0.00002 -0.00004 0.00006 0.00002 2.61031 R6 1.91427 0.00000 0.00001 0.00000 0.00001 1.91429 R7 2.69598 -0.00003 0.00059 -0.00036 0.00023 2.69621 R8 2.29760 0.00001 -0.00005 0.00003 -0.00002 2.29758 R9 2.41831 -0.00000 0.00003 -0.00002 0.00002 2.41833 R10 2.90828 -0.00000 -0.00011 0.00005 -0.00006 2.90822 R11 2.84097 0.00000 0.00005 -0.00002 0.00003 2.84100 R12 2.87942 -0.00000 0.00000 -0.00001 -0.00000 2.87942 R13 2.07437 0.00000 -0.00000 0.00001 0.00001 2.07437 R14 2.29343 0.00000 -0.00003 0.00001 -0.00002 2.29342 R15 2.53751 0.00001 -0.00000 0.00004 0.00003 2.53754 R16 2.74806 -0.00004 0.00000 -0.00012 -0.00012 2.74794 R17 2.86461 0.00000 0.00001 0.00001 0.00003 2.86463 R18 2.06713 0.00001 -0.00001 0.00002 0.00001 2.06714 R19 2.06798 0.00001 -0.00001 0.00002 0.00002 2.06800 R20 2.06955 0.00000 0.00001 -0.00000 0.00001 2.06956 R21 2.06855 0.00000 -0.00001 0.00001 0.00000 2.06855 R22 2.06828 0.00000 -0.00000 0.00001 0.00000 2.06829 R23 2.07313 0.00000 -0.00002 0.00001 -0.00001 2.07312 R24 2.07392 0.00000 -0.00000 0.00001 0.00001 2.07393 R25 2.06144 0.00000 0.00000 0.00000 0.00000 2.06144 R26 2.65123 0.00001 -0.00006 0.00004 -0.00002 2.65121 R27 2.64094 0.00001 -0.00001 0.00002 0.00001 2.64096 R28 2.63773 -0.00000 0.00007 -0.00003 0.00004 2.63776 R29 2.05258 0.00000 -0.00001 0.00001 0.00000 2.05258 R30 2.63303 0.00001 -0.00002 0.00004 0.00001 2.63304 R31 2.05185 0.00000 -0.00000 0.00001 0.00000 2.05186 R32 2.63154 -0.00000 -0.00000 -0.00001 -0.00001 2.63153 R33 2.04626 0.00000 0.00001 -0.00000 0.00001 2.04627 R34 2.63238 0.00000 -0.00007 0.00003 -0.00003 2.63234 R35 2.78690 0.00001 0.00011 -0.00002 0.00009 2.78699 R36 2.04757 0.00000 0.00002 -0.00001 0.00001 2.04759 R37 2.32532 0.00000 -0.00002 0.00001 -0.00001 2.32532 R38 2.32386 0.00000 -0.00003 0.00002 -0.00001 2.32385 A1 1.86835 -0.00000 0.00005 -0.00003 0.00001 1.86837 A2 1.93308 -0.00000 -0.00001 -0.00001 -0.00003 1.93305 A3 1.94449 0.00000 -0.00015 0.00007 -0.00007 1.94442 A4 1.95852 0.00000 0.00009 -0.00001 0.00008 1.95860 A5 1.86887 -0.00000 0.00006 -0.00007 -0.00001 1.86886 A6 1.89021 0.00000 -0.00003 0.00005 0.00002 1.89023 A7 2.15836 -0.00001 -0.00012 -0.00006 -0.00018 2.15817 A8 2.05664 -0.00000 -0.00010 -0.00005 -0.00015 2.05649 A9 1.98405 0.00000 -0.00011 -0.00003 -0.00014 1.98392 A10 2.04909 0.00000 0.00004 -0.00000 0.00004 2.04913 A11 2.12723 -0.00001 0.00009 -0.00008 0.00002 2.12725 A12 2.10677 0.00000 -0.00013 0.00007 -0.00006 2.10671 A13 2.10573 0.00000 -0.00014 0.00011 -0.00003 2.10570 A14 2.14793 0.00001 0.00014 -0.00000 0.00014 2.14807 A15 2.07210 0.00001 -0.00009 0.00006 -0.00004 2.07206 A16 2.06267 -0.00001 -0.00005 -0.00005 -0.00010 2.06257 A17 1.90948 -0.00000 0.00014 -0.00005 0.00009 1.90957 A18 1.92194 -0.00000 -0.00010 0.00000 -0.00009 1.92184 A19 1.91409 0.00000 -0.00004 0.00007 0.00002 1.91411 A20 1.95542 0.00001 0.00001 0.00000 0.00001 1.95543 A21 1.87051 -0.00000 -0.00008 0.00001 -0.00006 1.87045 A22 1.89142 -0.00000 0.00007 -0.00003 0.00004 1.89145 A23 2.16567 0.00000 -0.00008 0.00004 -0.00004 2.16562 A24 1.94615 0.00000 0.00004 -0.00000 0.00004 1.94619 A25 2.17131 -0.00000 0.00004 -0.00004 0.00001 2.17132 A26 2.02530 0.00000 -0.00000 0.00002 0.00002 2.02532 A27 1.87545 0.00000 0.00003 0.00001 0.00005 1.87550 A28 1.89074 0.00000 0.00000 0.00005 0.00005 1.89079 A29 1.89262 0.00000 -0.00002 0.00005 0.00002 1.89264 A30 1.96134 0.00000 -0.00007 0.00002 -0.00005 1.96129 A31 1.96089 -0.00000 -0.00000 -0.00005 -0.00005 1.96083 A32 1.88072 -0.00000 0.00006 -0.00007 -0.00002 1.88070 A33 1.91284 0.00000 -0.00005 0.00003 -0.00002 1.91281 A34 1.93875 -0.00000 0.00006 -0.00005 0.00001 1.93876 A35 1.93734 0.00000 0.00000 0.00001 0.00001 1.93735 A36 1.89022 0.00000 -0.00000 0.00001 0.00000 1.89023 A37 1.89033 0.00000 -0.00002 0.00002 0.00000 1.89033 A38 1.89307 0.00000 0.00001 -0.00001 0.00000 1.89307 A39 1.93135 0.00000 0.00013 -0.00005 0.00008 1.93144 A40 1.92553 -0.00000 -0.00015 0.00004 -0.00012 1.92542 A41 1.91269 0.00000 -0.00000 0.00003 0.00003 1.91272 A42 1.86832 -0.00000 0.00004 -0.00004 0.00001 1.86832 A43 1.91737 0.00000 0.00005 -0.00000 0.00005 1.91742 A44 1.90807 -0.00000 -0.00007 0.00002 -0.00005 1.90802 A45 2.11267 -0.00000 0.00003 -0.00002 0.00002 2.11268 A46 2.09227 -0.00000 -0.00007 0.00003 -0.00004 2.09222 A47 2.07807 0.00000 0.00004 -0.00001 0.00002 2.07809 A48 2.10983 0.00000 -0.00006 0.00003 -0.00003 2.10980 A49 2.08122 -0.00000 0.00009 -0.00005 0.00004 2.08126 A50 2.09208 0.00000 -0.00004 0.00002 -0.00001 2.09207 A51 2.10046 -0.00000 0.00001 -0.00001 0.00000 2.10046 A52 2.09307 -0.00000 0.00002 -0.00001 0.00001 2.09308 A53 2.08965 0.00000 -0.00003 0.00001 -0.00001 2.08964 A54 2.06239 -0.00000 0.00002 -0.00002 0.00000 2.06239 A55 2.13159 0.00000 -0.00008 0.00004 -0.00005 2.13155 A56 2.08920 -0.00000 0.00007 -0.00002 0.00004 2.08924 A57 2.13740 0.00000 -0.00003 0.00003 0.00000 2.13740 A58 2.07351 -0.00000 0.00001 -0.00001 -0.00000 2.07350 A59 2.07227 -0.00000 0.00002 -0.00002 -0.00000 2.07227 A60 2.07822 -0.00000 0.00002 -0.00003 -0.00000 2.07822 A61 2.11822 0.00000 -0.00009 0.00006 -0.00003 2.11819 A62 2.08670 -0.00000 0.00007 -0.00003 0.00003 2.08674 A63 2.05158 0.00000 -0.00002 0.00002 -0.00000 2.05158 A64 2.05383 0.00000 -0.00001 0.00002 0.00000 2.05384 A65 2.17777 -0.00001 0.00003 -0.00003 0.00000 2.17777 D1 0.72025 0.00001 0.00044 0.00035 0.00079 0.72104 D2 -2.87839 -0.00000 -0.00043 -0.00003 -0.00045 -2.87884 D3 2.86047 0.00001 0.00056 0.00031 0.00088 2.86134 D4 -0.73817 -0.00000 -0.00030 -0.00006 -0.00036 -0.73853 D5 -1.31753 0.00001 0.00042 0.00041 0.00083 -1.31670 D6 1.36702 -0.00000 -0.00044 0.00004 -0.00041 1.36661 D7 -0.81266 0.00000 0.00013 0.00003 0.00016 -0.81250 D8 -2.96906 -0.00000 0.00009 0.00006 0.00015 -2.96891 D9 1.23426 -0.00000 0.00009 0.00006 0.00015 1.23441 D10 -2.93695 0.00000 0.00006 0.00007 0.00014 -2.93682 D11 1.18984 0.00000 0.00003 0.00010 0.00013 1.18996 D12 -0.89004 0.00000 0.00003 0.00010 0.00013 -0.88991 D13 1.27443 0.00000 0.00001 0.00006 0.00007 1.27451 D14 -0.88196 -0.00000 -0.00003 0.00009 0.00006 -0.88190 D15 -2.96183 -0.00000 -0.00002 0.00009 0.00006 -2.96177 D16 -0.69902 0.00000 -0.00031 0.00018 -0.00013 -0.69915 D17 2.46350 0.00000 -0.00032 0.00017 -0.00016 2.46334 D18 1.38785 -0.00000 -0.00021 0.00012 -0.00008 1.38777 D19 -1.73282 -0.00000 -0.00022 0.00011 -0.00011 -1.73293 D20 -2.83616 -0.00000 -0.00010 0.00006 -0.00004 -2.83619 D21 0.32636 -0.00000 -0.00011 0.00005 -0.00006 0.32630 D22 -0.20987 -0.00002 -0.00096 -0.00049 -0.00145 -0.21132 D23 2.94653 -0.00001 -0.00109 -0.00025 -0.00134 2.94519 D24 -2.91129 -0.00000 -0.00013 -0.00012 -0.00025 -2.91154 D25 0.24511 0.00000 -0.00027 0.00012 -0.00015 0.24497 D26 -0.19633 0.00001 0.00086 0.00024 0.00110 -0.19522 D27 2.93064 0.00001 0.00100 0.00000 0.00100 2.93164 D28 -0.00808 -0.00000 -0.00023 0.00010 -0.00013 -0.00821 D29 -3.11578 -0.00000 -0.00000 0.00001 0.00000 -3.11577 D30 0.54220 -0.00000 -0.00027 -0.00022 -0.00049 0.54171 D31 2.67871 -0.00000 -0.00028 -0.00025 -0.00054 2.67817 D32 -1.53195 -0.00000 -0.00025 -0.00028 -0.00053 -1.53248 D33 -2.63312 -0.00000 -0.00049 -0.00013 -0.00062 -2.63374 D34 -0.49661 -0.00000 -0.00051 -0.00016 -0.00067 -0.49728 D35 1.57592 -0.00000 -0.00047 -0.00019 -0.00066 1.57525 D36 2.18694 0.00000 0.00111 -0.00016 0.00095 2.18789 D37 -2.03190 0.00000 0.00115 -0.00021 0.00094 -2.03097 D38 0.06988 0.00000 0.00096 -0.00015 0.00081 0.07069 D39 -0.92243 0.00000 0.00132 -0.00025 0.00107 -0.92136 D40 1.14192 0.00000 0.00136 -0.00030 0.00106 1.14298 D41 -3.03949 0.00000 0.00117 -0.00023 0.00094 -3.03855 D42 0.71518 -0.00000 0.00064 -0.00014 0.00050 0.71568 D43 -2.43703 -0.00000 0.00079 -0.00019 0.00060 -2.43643 D44 -1.41423 0.00000 0.00053 -0.00008 0.00045 -1.41378 D45 1.71675 0.00000 0.00067 -0.00013 0.00055 1.71730 D46 2.80883 0.00000 0.00057 -0.00008 0.00050 2.80933 D47 -0.34338 0.00000 0.00072 -0.00012 0.00060 -0.34278 D48 -3.12602 -0.00000 -0.00014 0.00001 -0.00013 -3.12615 D49 0.00491 -0.00000 0.00001 -0.00004 -0.00003 0.00488 D50 -3.12805 0.00001 0.00038 0.00019 0.00058 -3.12747 D51 -1.00502 0.00001 0.00033 0.00025 0.00058 -1.00444 D52 1.03158 0.00001 0.00038 0.00022 0.00060 1.03218 D53 3.13974 0.00000 0.00001 0.00008 0.00009 3.13983 D54 -1.05539 0.00000 0.00001 0.00007 0.00008 -1.05531 D55 1.05244 0.00000 0.00007 0.00003 0.00010 1.05254 D56 1.06144 -0.00000 0.00002 -0.00000 0.00002 1.06146 D57 -3.13369 -0.00000 0.00002 -0.00001 0.00001 -3.13368 D58 -1.02586 -0.00000 0.00008 -0.00005 0.00003 -1.02583 D59 -1.06310 0.00000 -0.00000 0.00012 0.00012 -1.06299 D60 1.02495 0.00000 -0.00000 0.00011 0.00011 1.02506 D61 3.13279 0.00000 0.00006 0.00007 0.00012 3.13291 D62 -3.12077 -0.00000 -0.00003 -0.00001 -0.00003 -3.12080 D63 0.03231 0.00000 -0.00002 0.00000 -0.00001 0.03230 D64 0.00007 -0.00000 -0.00002 0.00001 -0.00001 0.00006 D65 -3.13004 0.00000 -0.00001 0.00002 0.00001 -3.13003 D66 3.11780 -0.00000 0.00002 0.00000 0.00002 3.11782 D67 -0.01435 0.00000 0.00003 -0.00000 0.00003 -0.01432 D68 -0.00328 -0.00000 0.00000 -0.00001 -0.00000 -0.00329 D69 -3.13543 -0.00000 0.00002 -0.00001 0.00001 -3.13543 D70 0.00238 0.00000 0.00002 -0.00001 0.00002 0.00240 D71 -3.13670 0.00000 0.00006 -0.00003 0.00003 -3.13666 D72 3.13242 -0.00000 0.00002 -0.00002 -0.00000 3.13242 D73 -0.00666 -0.00000 0.00005 -0.00004 0.00001 -0.00665 D74 -0.00152 0.00000 -0.00002 0.00001 -0.00001 -0.00153 D75 -3.13867 -0.00000 -0.00008 0.00003 -0.00005 -3.13872 D76 3.13756 0.00000 -0.00005 0.00003 -0.00003 3.13754 D77 0.00042 0.00000 -0.00011 0.00005 -0.00006 0.00036 D78 -0.00181 -0.00000 0.00001 -0.00001 -0.00000 -0.00181 D79 -3.13851 -0.00000 -0.00002 0.00000 -0.00001 -3.13852 D80 3.13545 -0.00000 0.00006 -0.00003 0.00003 3.13548 D81 -0.00126 -0.00000 0.00004 -0.00002 0.00003 -0.00123 D82 0.00424 0.00000 0.00000 0.00001 0.00001 0.00425 D83 3.13656 0.00000 -0.00001 0.00001 -0.00000 3.13656 D84 3.14095 0.00000 0.00002 -0.00000 0.00002 3.14097 D85 -0.00991 0.00000 0.00001 0.00000 0.00001 -0.00991 D86 -0.01664 0.00001 -0.00035 0.00024 -0.00011 -0.01675 D87 3.12677 -0.00001 -0.00006 0.00002 -0.00005 3.12673 D88 3.12965 0.00001 -0.00037 0.00025 -0.00012 3.12953 D89 -0.01012 -0.00001 -0.00008 0.00003 -0.00005 -0.01017 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004530 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-7.745702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099210 -0.183711 0.116579 2 7 0 0.181976 -0.426680 1.549901 3 6 0 1.253205 -0.039569 2.331342 4 7 0 2.435555 0.390429 1.658417 5 6 0 2.569542 0.214081 0.398004 6 6 0 1.499802 -0.468121 -0.473007 7 6 0 1.562022 -0.004100 -1.923020 8 8 0 1.073832 1.030794 -2.327432 9 8 0 2.234622 -0.876653 -2.690743 10 6 0 2.371054 -0.519539 -4.093739 11 6 0 3.136081 -1.636863 -4.775110 12 1 0 3.257599 -1.403667 -5.838235 13 1 0 4.130481 -1.759121 -4.334163 14 1 0 2.600190 -2.587446 -4.690708 15 1 0 1.369932 -0.384235 -4.513294 16 1 0 2.892180 0.440641 -4.157439 17 1 0 1.699872 -1.547113 -0.446139 18 6 0 3.847273 0.653515 -0.261152 19 1 0 4.303070 -0.177050 -0.814258 20 1 0 3.646630 1.451788 -0.987074 21 1 0 4.541990 1.020213 0.495746 22 8 0 1.207951 -0.074517 3.545825 23 1 0 -0.685537 -0.517171 2.065067 24 6 0 -0.978893 -1.051980 -0.516340 25 6 0 -1.160541 -2.384991 -0.118370 26 6 0 -2.133939 -3.185534 -0.718377 27 6 0 -2.943034 -2.671367 -1.729520 28 6 0 -2.751317 -1.347142 -2.115345 29 6 0 -1.789010 -0.529030 -1.527940 30 1 0 -1.676977 0.493611 -1.868091 31 7 0 -3.602647 -0.787330 -3.181606 32 8 0 -4.436602 -1.532856 -3.694294 33 8 0 -3.426431 0.388695 -3.494888 34 1 0 -3.708452 -3.265618 -2.212781 35 1 0 -2.264248 -4.213857 -0.395074 36 1 0 -0.539870 -2.791226 0.675058 37 1 0 -0.134211 0.868372 -0.099117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456123 0.000000 3 C 2.501530 1.381317 0.000000 4 N 2.857518 2.399596 1.426771 0.000000 5 C 2.517932 2.727254 2.352632 1.279723 0.000000 6 C 1.546014 2.414651 2.847602 2.481070 1.538962 7 C 2.516355 3.760888 4.265702 3.707479 2.539656 8 O 2.897948 4.237139 4.783516 4.260440 3.214370 9 O 3.594608 4.732746 5.185096 4.534431 3.292754 10 C 4.795919 6.054037 6.539237 5.824046 4.555585 11 C 5.938254 7.084988 7.523180 6.781661 5.523412 12 H 6.850075 8.062166 8.521757 7.752053 6.479291 13 H 6.208234 7.210291 7.460866 6.588198 5.359427 14 H 5.928141 7.032914 7.590469 7.014716 5.809001 15 H 4.805276 6.178623 6.854302 6.310759 5.090963 16 H 5.143708 6.377396 6.709778 5.833970 4.572471 17 H 2.176611 2.746553 3.191645 2.953719 2.137922 18 C 3.858964 4.228609 3.732368 2.397271 1.503391 19 H 4.305687 4.757623 4.383534 3.150201 2.151205 20 H 4.059199 4.687079 4.354826 3.097064 2.147202 21 H 4.618603 4.713222 3.912627 2.487066 2.133061 22 O 3.605684 2.271642 1.215828 2.299020 3.441801 23 H 2.126882 1.012997 2.014380 3.275716 3.729527 24 C 1.522098 2.451116 3.757197 4.297507 3.876897 25 C 2.547117 2.901803 4.162723 4.877688 4.575516 26 C 3.833412 4.256738 5.538107 6.270322 5.909859 27 C 4.341861 5.055581 6.405106 7.055631 6.575763 28 C 3.802704 4.783877 6.125272 6.645605 6.088175 29 C 2.527660 3.656278 4.938492 5.370776 4.822702 30 H 2.748185 3.998163 5.148348 5.418471 4.821437 31 N 4.994609 6.069645 7.384513 7.827696 7.205023 32 O 6.075898 7.075059 8.420932 8.920599 8.299684 33 O 5.079418 6.255824 7.485143 7.805091 7.151000 34 H 5.424237 6.111691 7.461533 8.130293 7.637913 35 H 4.699978 4.910158 6.101680 6.892345 6.603116 36 H 2.742163 2.622497 3.678316 4.465768 4.333253 37 H 1.099041 2.120471 2.942178 3.149771 2.825864 6 7 8 9 10 6 C 0.000000 7 C 1.523721 0.000000 8 O 2.422208 1.213624 0.000000 9 O 2.371753 1.342810 2.262251 0.000000 10 C 3.724437 2.373233 2.684429 1.454147 0.000000 11 C 4.748838 3.643899 4.166581 2.394815 1.515898 12 H 5.722829 4.490288 4.798039 3.351259 2.147303 13 H 4.847234 3.935822 4.599315 2.659673 2.165629 14 H 4.846792 3.925758 4.583285 2.657125 2.164513 15 H 4.043245 2.625057 2.620682 2.076501 1.093882 16 H 4.042228 2.638133 2.646431 2.078183 1.094338 17 H 1.097712 2.140343 3.252198 2.402856 3.848556 18 C 2.610281 2.901143 3.479055 3.293170 4.271300 19 H 2.838923 2.961859 3.765177 2.879082 3.821646 20 H 2.925609 2.709464 2.931397 3.212148 3.894175 21 H 3.522574 3.972386 4.471976 4.367580 5.305391 22 O 4.048593 5.480747 5.977863 6.371205 7.740400 23 H 3.349617 4.606474 4.978516 5.592341 6.875584 24 C 2.546900 3.087563 3.439721 3.883998 4.929850 25 C 3.298118 4.041999 4.641117 4.518774 5.635215 26 C 4.544075 5.023228 5.536811 5.320289 6.228609 27 C 5.115849 5.239015 5.495334 5.563547 6.201566 28 C 4.641332 4.521686 4.509027 5.041034 5.553166 29 C 3.454401 3.414829 3.356800 4.202686 4.887694 30 H 3.600433 3.277476 2.840160 4.225516 4.729328 31 N 5.785619 5.373201 5.089660 5.858551 6.048867 32 O 6.837488 6.438788 6.229405 6.778122 6.894240 33 O 5.842403 5.244971 4.693358 5.856216 5.898673 34 H 6.162687 6.204785 6.429816 6.423061 6.931042 35 H 5.310808 5.890417 6.510234 6.053664 6.986711 36 H 3.297747 4.351555 5.121213 4.763613 6.031208 37 H 2.143830 2.639135 2.539908 3.920842 4.915247 11 12 13 14 15 11 C 0.000000 12 H 1.095163 0.000000 13 H 1.094629 1.774966 0.000000 14 H 1.094491 1.774919 1.776243 0.000000 15 H 2.181033 2.521507 3.089179 2.529654 0.000000 16 H 2.181062 2.521920 2.530528 3.088519 1.767567 17 H 4.561879 5.614427 4.590157 4.461976 4.242982 18 C 5.111501 5.973572 4.742408 5.628500 5.029399 19 H 4.379642 5.276167 3.862961 4.872029 4.725366 20 H 4.914229 5.642583 4.663374 5.579190 4.581328 21 H 6.067830 6.902475 5.587670 6.609470 6.093021 22 O 8.683120 9.696818 8.571656 8.723165 8.066695 23 H 7.914955 8.876733 8.104728 7.792467 6.893291 24 C 5.950817 6.811323 6.417283 5.709014 4.683856 25 C 6.380117 7.293821 6.794082 5.923712 5.451760 26 C 6.828512 7.645697 7.372349 6.208792 5.875865 27 C 6.877605 7.545624 7.592824 6.285142 5.619791 28 C 6.466819 7.068958 7.242377 6.067081 4.864365 29 C 6.002327 6.694169 6.665462 5.788373 4.348819 30 H 6.012920 6.611486 6.699469 5.979485 4.129331 31 N 6.976490 7.382447 7.878707 6.632721 5.163566 32 O 7.650131 7.988360 8.593925 7.184807 5.975444 33 O 6.986302 7.306168 7.900912 6.826973 4.963836 34 H 7.487723 8.070727 8.259459 6.811681 6.275724 35 H 7.415468 8.247179 7.901564 6.690324 6.695746 36 H 6.674542 7.666100 6.926018 6.220366 6.029922 37 H 6.231848 7.043011 6.559492 6.364145 4.828709 16 17 18 19 20 16 H 0.000000 17 H 4.375673 0.000000 18 C 4.017284 3.080310 0.000000 19 H 3.680898 2.964662 1.097048 0.000000 20 H 3.412159 3.616059 1.097479 1.764622 0.000000 21 H 4.970906 3.944102 1.090868 1.790707 1.785127 22 O 7.902043 4.283258 4.689256 5.347953 5.368792 23 H 7.241343 3.613463 5.227634 5.769956 5.653321 24 C 5.520030 2.725044 5.125008 5.362218 5.280711 25 C 6.381444 2.998572 5.859275 5.933828 6.211636 26 C 7.087889 4.178115 7.121955 7.106001 7.415655 27 C 7.044793 4.946472 7.701896 7.717858 7.808668 28 C 6.262218 4.758079 7.140171 7.268171 7.073947 29 C 5.456013 3.791976 5.896681 6.143832 5.810539 30 H 5.110883 4.193997 5.755446 6.109117 5.480428 31 N 6.681537 6.014711 8.130583 8.275091 7.898205 32 O 7.603962 6.943128 9.229803 9.301327 9.031932 33 O 6.353465 6.270662 7.964543 8.200672 7.579413 34 H 7.815778 5.943420 8.732549 8.699402 8.823463 35 H 7.899905 4.777905 7.814085 7.720180 8.209048 36 H 6.751072 2.796667 5.655948 5.701408 6.188105 37 H 5.080548 3.052679 3.990568 4.614520 3.927289 21 22 23 24 25 21 H 0.000000 22 O 4.649433 0.000000 23 H 5.670393 2.444152 0.000000 24 C 5.983180 4.715814 2.652497 0.000000 25 C 6.670188 4.937040 2.912350 1.402960 0.000000 26 C 7.983134 6.247405 4.118931 2.434544 1.395844 27 C 8.637427 7.197469 4.912814 2.819941 2.419730 28 C 8.100277 7.024544 4.736258 2.405291 2.756013 29 C 6.824736 5.910283 3.758656 1.397534 2.413804 30 H 6.673873 6.160849 4.180235 2.168733 3.408017 31 N 9.117304 8.301101 6.009168 3.749369 4.230818 32 O 10.231799 9.295539 6.947830 4.720846 4.924017 33 O 8.934187 8.441783 6.264679 4.115548 4.922242 34 H 9.683710 8.216792 5.915400 3.902383 3.413782 35 H 8.632144 6.687375 4.712761 3.415305 2.153946 36 H 6.354882 4.321653 2.669208 2.153404 1.086180 37 H 4.716330 3.997004 2.628191 2.138998 3.411466 26 27 28 29 30 26 C 0.000000 27 C 1.393346 0.000000 28 C 2.390055 1.392547 0.000000 29 C 2.798460 2.441722 1.392977 0.000000 30 H 3.881593 3.411625 2.145626 1.083536 0.000000 31 N 3.738447 2.468449 1.474811 2.467915 2.659762 32 O 4.109706 2.717957 2.316842 3.565178 3.880350 33 O 4.706874 3.565694 2.317768 2.718870 2.391248 34 H 2.172268 1.082839 2.146194 3.412063 4.286899 35 H 1.085796 2.149598 3.378553 3.884222 4.967386 36 H 2.153647 3.401699 3.842164 3.395745 4.307061 37 H 4.562516 4.803899 3.977803 2.594731 2.376939 31 32 33 34 35 31 N 0.000000 32 O 1.230504 0.000000 33 O 1.229728 2.180038 0.000000 34 H 2.663030 2.393229 3.882954 0.000000 35 H 4.614885 4.774070 5.669480 2.507776 0.000000 36 H 5.316960 5.988259 5.986032 4.313301 2.478414 37 H 4.926777 6.099324 4.753952 5.859406 5.518487 36 37 36 H 0.000000 37 H 3.762522 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.765154 -1.085253 -0.393317 2 7 0 -1.495179 -2.297755 -0.050975 3 6 0 -2.867786 -2.418150 -0.148409 4 7 0 -3.619083 -1.222509 -0.352542 5 6 0 -3.065762 -0.075243 -0.228810 6 6 0 -1.585547 0.106737 0.150993 7 6 0 -1.017079 1.418402 -0.376364 8 8 0 -0.631342 1.583389 -1.515166 9 8 0 -1.009536 2.368543 0.572484 10 6 0 -0.503488 3.670483 0.168239 11 6 0 -0.563210 4.578166 1.380877 12 1 0 -0.186828 5.571641 1.114936 13 1 0 -1.590884 4.685322 1.742285 14 1 0 0.051712 4.184462 2.196217 15 1 0 0.516339 3.542205 -0.206027 16 1 0 -1.118411 4.039460 -0.658382 17 1 0 -1.531867 0.122316 1.247281 18 6 0 -3.906041 1.156551 -0.420642 19 1 0 -3.832465 1.815346 0.453480 20 1 0 -3.550130 1.729635 -1.286299 21 1 0 -4.945897 0.868609 -0.581212 22 8 0 -3.426714 -3.493383 -0.049860 23 1 0 -1.003614 -3.180864 -0.119125 24 6 0 0.644094 -1.123923 0.180535 25 6 0 0.888837 -1.633958 1.464381 26 6 0 2.179049 -1.645103 1.996929 27 6 0 3.249621 -1.144499 1.258901 28 6 0 2.992294 -0.640451 -0.013461 29 6 0 1.713839 -0.622939 -0.566299 30 1 0 1.566360 -0.215129 -1.559270 31 7 0 4.115817 -0.110633 -0.808481 32 8 0 5.233518 -0.124730 -0.294004 33 8 0 3.867673 0.314569 -1.935360 34 1 0 4.262187 -1.141366 1.642620 35 1 0 2.351495 -2.047764 2.990448 36 1 0 0.061313 -2.034013 2.043127 37 1 0 -0.690981 -0.955604 -1.482161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448148 0.2026396 0.1482061 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3602508514 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000047 0.000154 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1082.82080908 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0091 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 -0.000026906 0.000008404 0.000017120 2 7 0.000012293 -0.000054715 -0.000022727 3 6 0.000081975 0.000072955 -0.000036436 4 7 -0.000079194 -0.000052378 0.000030967 5 6 0.000008220 0.000007720 0.000027314 6 6 -0.000002413 -0.000008459 -0.000001304 7 6 -0.000013424 -0.000014110 0.000002383 8 8 0.000000217 0.000010781 -0.000008320 9 8 0.000016442 0.000010785 -0.000010420 10 6 -0.000009040 -0.000015326 0.000015655 11 6 -0.000003345 0.000002376 -0.000004587 12 1 0.000000853 -0.000000240 0.000001374 13 1 0.000001999 0.000000961 0.000002875 14 1 0.000000024 -0.000000196 0.000001335 15 1 -0.000001088 0.000008715 0.000000110 16 1 0.000004142 0.000002741 -0.000003070 17 1 0.000004947 -0.000001039 -0.000006579 18 6 -0.000004064 -0.000003700 0.000001815 19 1 -0.000002843 -0.000000147 -0.000001151 20 1 0.000001398 0.000003127 -0.000005207 21 1 -0.000000805 0.000001182 -0.000001039 22 8 -0.000003546 -0.000000123 0.000001142 23 1 -0.000004906 0.000006827 0.000001150 24 6 0.000023447 0.000019643 0.000010770 25 6 -0.000020090 -0.000024187 -0.000007652 26 6 0.000013657 0.000008001 0.000011556 27 6 -0.000005751 -0.000006065 -0.000005595 28 6 -0.000019849 -0.000001782 -0.000009940 29 6 0.000009124 0.000016933 0.000000162 30 1 -0.000005541 -0.000002800 -0.000001788 31 7 0.000030959 -0.000021198 -0.000003216 32 8 -0.000010957 0.000000617 0.000004521 33 8 -0.000005398 0.000012077 0.000003712 34 1 -0.000001613 0.000005513 -0.000001314 35 1 0.000002864 -0.000001321 0.000000271 36 1 0.000003082 0.000003987 0.000002568 37 1 0.000005131 0.000004442 -0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081975 RMS 0.000018129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092258 RMS 0.000008549 Search for a local minimum. Step number 17 out of a maximum of 202 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 8 9 10 11 12 13 14 15 16 17 DE= -8.53D-08 DEPred=-7.75D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.46D-03 DXMaxT set to 1.01D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00210 0.00284 0.00316 0.00330 0.00460 Eigenvalues --- 0.00582 0.00642 0.00871 0.01522 0.01885 Eigenvalues --- 0.01938 0.02123 0.02139 0.02184 0.02783 Eigenvalues --- 0.02800 0.02819 0.02836 0.02847 0.02850 Eigenvalues --- 0.02859 0.04110 0.04483 0.04771 0.05248 Eigenvalues --- 0.05312 0.05355 0.05474 0.05644 0.05663 Eigenvalues --- 0.06409 0.06684 0.06824 0.07295 0.07462 Eigenvalues --- 0.11214 0.11460 0.12954 0.13660 0.14795 Eigenvalues --- 0.15713 0.15939 0.15989 0.15995 0.16000 Eigenvalues --- 0.16001 0.16012 0.16024 0.16031 0.16227 Eigenvalues --- 0.16704 0.19274 0.20737 0.21910 0.22005 Eigenvalues --- 0.23035 0.23392 0.23690 0.24685 0.24892 Eigenvalues --- 0.24981 0.25004 0.25042 0.25137 0.25647 Eigenvalues --- 0.26119 0.26914 0.28730 0.29601 0.30204 Eigenvalues --- 0.30939 0.31330 0.31717 0.31763 0.31793 Eigenvalues --- 0.31921 0.31944 0.32033 0.32046 0.32177 Eigenvalues --- 0.32193 0.32229 0.32275 0.33203 0.33282 Eigenvalues --- 0.33306 0.33355 0.34142 0.39939 0.41074 Eigenvalues --- 0.44785 0.48790 0.49855 0.50567 0.51081 Eigenvalues --- 0.55427 0.55798 0.56046 0.56643 0.57894 Eigenvalues --- 0.75726 0.94013 0.94509 1.00294 1.03466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.28475874D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36790 -1.60064 0.23274 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097679 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75167 -0.00001 0.00013 -0.00005 0.00009 2.75176 R2 2.92154 -0.00000 -0.00004 0.00004 0.00000 2.92155 R3 2.87635 -0.00002 -0.00006 -0.00001 -0.00007 2.87628 R4 2.07689 0.00000 -0.00001 0.00001 0.00000 2.07689 R5 2.61031 0.00002 0.00002 0.00005 0.00007 2.61039 R6 1.91429 0.00000 0.00001 0.00000 0.00002 1.91431 R7 2.69621 -0.00009 0.00021 -0.00026 -0.00005 2.69616 R8 2.29758 0.00000 -0.00001 0.00001 0.00000 2.29759 R9 2.41833 -0.00001 0.00002 -0.00002 0.00000 2.41833 R10 2.90822 0.00000 -0.00006 0.00005 -0.00002 2.90820 R11 2.84100 -0.00000 0.00002 -0.00001 0.00001 2.84101 R12 2.87942 0.00000 -0.00000 -0.00000 -0.00001 2.87941 R13 2.07437 0.00000 0.00001 -0.00000 0.00001 2.07438 R14 2.29342 0.00001 -0.00002 0.00001 -0.00001 2.29341 R15 2.53754 -0.00000 0.00004 -0.00001 0.00004 2.53758 R16 2.74794 -0.00001 -0.00014 -0.00003 -0.00017 2.74777 R17 2.86463 -0.00000 0.00003 -0.00001 0.00002 2.86466 R18 2.06714 0.00000 0.00001 0.00001 0.00002 2.06715 R19 2.06800 0.00000 0.00002 0.00001 0.00003 2.06803 R20 2.06956 -0.00000 0.00001 -0.00001 -0.00000 2.06956 R21 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 R22 2.06829 0.00000 0.00000 0.00000 0.00001 2.06830 R23 2.07312 -0.00000 -0.00001 0.00000 -0.00000 2.07312 R24 2.07393 0.00001 0.00001 0.00000 0.00002 2.07395 R25 2.06144 -0.00000 0.00000 0.00000 0.00000 2.06145 R26 2.65121 0.00001 -0.00002 0.00004 0.00001 2.65122 R27 2.64096 0.00001 0.00002 0.00000 0.00002 2.64098 R28 2.63776 -0.00001 0.00003 -0.00002 0.00001 2.63777 R29 2.05258 0.00000 0.00000 -0.00000 0.00000 2.05258 R30 2.63304 0.00001 0.00002 0.00001 0.00003 2.63307 R31 2.05186 0.00000 0.00000 0.00000 0.00001 2.05186 R32 2.63153 0.00000 -0.00001 -0.00000 -0.00001 2.63152 R33 2.04627 -0.00000 0.00001 -0.00000 0.00000 2.04627 R34 2.63234 0.00001 -0.00003 0.00003 -0.00000 2.63234 R35 2.78699 -0.00002 0.00010 -0.00005 0.00004 2.78703 R36 2.04759 -0.00000 0.00001 -0.00000 0.00001 2.04759 R37 2.32532 0.00001 -0.00001 0.00001 0.00001 2.32532 R38 2.32385 0.00001 -0.00001 0.00002 0.00001 2.32385 A1 1.86837 -0.00001 0.00001 -0.00002 -0.00001 1.86836 A2 1.93305 0.00000 -0.00004 0.00005 0.00000 1.93306 A3 1.94442 0.00000 -0.00006 0.00000 -0.00005 1.94436 A4 1.95860 -0.00000 0.00008 -0.00001 0.00007 1.95868 A5 1.86886 -0.00000 -0.00002 -0.00005 -0.00007 1.86879 A6 1.89023 0.00000 0.00003 0.00003 0.00005 1.89028 A7 2.15817 -0.00001 -0.00021 -0.00005 -0.00026 2.15791 A8 2.05649 -0.00000 -0.00017 -0.00006 -0.00023 2.05626 A9 1.98392 0.00000 -0.00015 -0.00004 -0.00019 1.98372 A10 2.04913 0.00001 0.00004 0.00002 0.00006 2.04919 A11 2.12725 -0.00001 0.00002 -0.00006 -0.00005 2.12720 A12 2.10671 0.00000 -0.00006 0.00004 -0.00001 2.10670 A13 2.10570 0.00001 -0.00002 0.00007 0.00005 2.10575 A14 2.14807 -0.00000 0.00015 -0.00002 0.00014 2.14821 A15 2.07206 0.00001 -0.00003 0.00003 -0.00000 2.07206 A16 2.06257 -0.00001 -0.00012 -0.00001 -0.00014 2.06243 A17 1.90957 -0.00001 0.00009 -0.00002 0.00007 1.90964 A18 1.92184 0.00000 -0.00010 0.00002 -0.00008 1.92176 A19 1.91411 0.00001 0.00003 0.00004 0.00007 1.91418 A20 1.95543 0.00001 0.00001 -0.00002 -0.00002 1.95541 A21 1.87045 -0.00000 -0.00007 0.00002 -0.00005 1.87040 A22 1.89145 -0.00000 0.00004 -0.00003 0.00000 1.89146 A23 2.16562 0.00001 -0.00004 0.00004 -0.00000 2.16562 A24 1.94619 -0.00000 0.00004 -0.00001 0.00003 1.94622 A25 2.17132 -0.00001 0.00000 -0.00002 -0.00002 2.17130 A26 2.02532 -0.00000 0.00004 -0.00002 0.00001 2.02533 A27 1.87550 -0.00001 0.00006 -0.00002 0.00003 1.87553 A28 1.89079 0.00000 0.00007 0.00001 0.00008 1.89088 A29 1.89264 0.00000 0.00003 0.00001 0.00004 1.89268 A30 1.96129 0.00001 -0.00005 0.00003 -0.00002 1.96127 A31 1.96083 -0.00000 -0.00007 -0.00001 -0.00008 1.96075 A32 1.88070 -0.00000 -0.00002 -0.00003 -0.00005 1.88065 A33 1.91281 0.00000 -0.00002 0.00001 -0.00001 1.91280 A34 1.93876 -0.00000 0.00000 -0.00002 -0.00002 1.93874 A35 1.93735 -0.00000 0.00000 0.00000 0.00001 1.93735 A36 1.89023 0.00000 0.00000 0.00000 0.00001 1.89024 A37 1.89033 0.00000 0.00001 0.00001 0.00002 1.89035 A38 1.89307 0.00000 0.00000 -0.00001 -0.00000 1.89307 A39 1.93144 -0.00000 0.00009 -0.00004 0.00005 1.93149 A40 1.92542 0.00000 -0.00012 0.00004 -0.00008 1.92533 A41 1.91272 0.00000 0.00003 0.00001 0.00004 1.91276 A42 1.86832 -0.00000 0.00000 -0.00002 -0.00002 1.86831 A43 1.91742 0.00000 0.00006 -0.00001 0.00005 1.91747 A44 1.90802 -0.00000 -0.00006 0.00001 -0.00004 1.90797 A45 2.11268 -0.00000 0.00001 0.00001 0.00002 2.11270 A46 2.09222 0.00001 -0.00004 0.00002 -0.00002 2.09221 A47 2.07809 -0.00000 0.00003 -0.00003 -0.00000 2.07809 A48 2.10980 0.00001 -0.00003 0.00003 0.00000 2.10980 A49 2.08126 -0.00001 0.00004 -0.00005 -0.00001 2.08125 A50 2.09207 0.00000 -0.00001 0.00002 0.00001 2.09208 A51 2.10046 0.00000 0.00000 -0.00000 0.00000 2.10046 A52 2.09308 -0.00000 0.00001 -0.00000 0.00001 2.09309 A53 2.08964 0.00000 -0.00001 0.00000 -0.00001 2.08963 A54 2.06239 -0.00000 0.00000 -0.00002 -0.00002 2.06237 A55 2.13155 0.00001 -0.00005 0.00004 -0.00000 2.13154 A56 2.08924 -0.00000 0.00004 -0.00003 0.00002 2.08926 A57 2.13740 0.00000 0.00001 0.00002 0.00003 2.13743 A58 2.07350 -0.00000 -0.00000 -0.00001 -0.00001 2.07349 A59 2.07227 -0.00000 -0.00001 -0.00001 -0.00002 2.07225 A60 2.07822 -0.00001 -0.00001 -0.00001 -0.00001 2.07821 A61 2.11819 0.00001 -0.00002 0.00004 0.00001 2.11820 A62 2.08674 -0.00000 0.00003 -0.00003 0.00000 2.08674 A63 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 A64 2.05384 -0.00000 0.00001 -0.00001 -0.00000 2.05383 A65 2.17777 -0.00000 -0.00001 0.00001 0.00000 2.17777 D1 0.72104 0.00001 0.00091 0.00023 0.00113 0.72217 D2 -2.87884 -0.00000 -0.00048 -0.00017 -0.00066 -2.87949 D3 2.86134 0.00001 0.00099 0.00023 0.00122 2.86256 D4 -0.73853 -0.00001 -0.00040 -0.00017 -0.00057 -0.73910 D5 -1.31670 0.00001 0.00096 0.00030 0.00125 -1.31544 D6 1.36661 -0.00000 -0.00043 -0.00010 -0.00054 1.36608 D7 -0.81250 0.00000 0.00018 0.00001 0.00019 -0.81231 D8 -2.96891 0.00000 0.00018 0.00004 0.00022 -2.96869 D9 1.23441 0.00000 0.00017 0.00005 0.00022 1.23463 D10 -2.93682 0.00000 0.00018 -0.00003 0.00015 -2.93667 D11 1.18996 0.00000 0.00017 0.00001 0.00018 1.19014 D12 -0.88991 0.00000 0.00017 0.00001 0.00018 -0.88973 D13 1.27451 0.00000 0.00011 -0.00002 0.00009 1.27459 D14 -0.88190 0.00000 0.00011 0.00001 0.00011 -0.88178 D15 -2.96177 0.00000 0.00010 0.00001 0.00011 -2.96166 D16 -0.69915 0.00001 -0.00010 0.00013 0.00002 -0.69913 D17 2.46334 0.00001 -0.00014 0.00016 0.00002 2.46337 D18 1.38777 -0.00000 -0.00006 0.00012 0.00006 1.38783 D19 -1.73293 -0.00000 -0.00009 0.00016 0.00006 -1.73286 D20 -2.83619 -0.00000 -0.00002 0.00008 0.00005 -2.83614 D21 0.32630 -0.00000 -0.00006 0.00011 0.00005 0.32635 D22 -0.21132 -0.00002 -0.00165 -0.00032 -0.00197 -0.21329 D23 2.94519 -0.00001 -0.00151 -0.00021 -0.00171 2.94347 D24 -2.91154 -0.00000 -0.00031 0.00007 -0.00024 -2.91178 D25 0.24497 0.00001 -0.00016 0.00018 0.00002 0.24498 D26 -0.19522 0.00001 0.00124 0.00016 0.00140 -0.19382 D27 2.93164 0.00000 0.00110 0.00005 0.00114 2.93279 D28 -0.00821 -0.00000 -0.00013 0.00006 -0.00007 -0.00828 D29 -3.11577 -0.00000 0.00001 0.00005 0.00006 -3.11571 D30 0.54171 -0.00000 -0.00057 -0.00014 -0.00071 0.54099 D31 2.67817 -0.00000 -0.00062 -0.00015 -0.00078 2.67739 D32 -1.53248 -0.00000 -0.00062 -0.00019 -0.00081 -1.53329 D33 -2.63374 0.00000 -0.00070 -0.00013 -0.00084 -2.63458 D34 -0.49728 -0.00000 -0.00075 -0.00014 -0.00090 -0.49818 D35 1.57525 -0.00000 -0.00075 -0.00018 -0.00093 1.57432 D36 2.18789 0.00000 0.00103 -0.00027 0.00076 2.18864 D37 -2.03097 -0.00000 0.00101 -0.00030 0.00071 -2.03025 D38 0.07069 0.00000 0.00088 -0.00025 0.00064 0.07133 D39 -0.92136 0.00000 0.00115 -0.00028 0.00087 -0.92049 D40 1.14298 -0.00000 0.00113 -0.00031 0.00083 1.14380 D41 -3.03855 -0.00000 0.00101 -0.00026 0.00075 -3.03780 D42 0.71568 -0.00000 0.00055 -0.00021 0.00034 0.71603 D43 -2.43643 -0.00001 0.00065 -0.00029 0.00036 -2.43607 D44 -1.41378 0.00000 0.00049 -0.00017 0.00032 -1.41346 D45 1.71730 0.00000 0.00059 -0.00026 0.00034 1.71764 D46 2.80933 0.00000 0.00055 -0.00016 0.00038 2.80971 D47 -0.34278 -0.00000 0.00065 -0.00025 0.00040 -0.34238 D48 -3.12615 0.00000 -0.00015 0.00002 -0.00014 -3.12629 D49 0.00488 -0.00000 -0.00005 -0.00007 -0.00012 0.00476 D50 -3.12747 0.00000 0.00087 0.00013 0.00099 -3.12647 D51 -1.00444 0.00001 0.00088 0.00016 0.00104 -1.00340 D52 1.03218 0.00001 0.00091 0.00014 0.00105 1.03323 D53 3.13983 0.00000 0.00012 0.00004 0.00016 3.13998 D54 -1.05531 0.00000 0.00011 0.00004 0.00015 -1.05516 D55 1.05254 -0.00000 0.00012 0.00001 0.00014 1.05268 D56 1.06146 -0.00000 0.00002 0.00002 0.00004 1.06150 D57 -3.13368 -0.00000 0.00002 0.00001 0.00003 -3.13364 D58 -1.02583 -0.00000 0.00003 -0.00001 0.00002 -1.02581 D59 -1.06299 0.00000 0.00015 0.00004 0.00018 -1.06281 D60 1.02506 0.00000 0.00014 0.00003 0.00018 1.02524 D61 3.13291 -0.00000 0.00015 0.00001 0.00016 3.13307 D62 -3.12080 0.00000 -0.00004 0.00002 -0.00001 -3.12081 D63 0.03230 0.00000 -0.00002 0.00002 0.00000 0.03230 D64 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 D65 -3.13003 0.00000 0.00001 -0.00001 0.00000 -3.13002 D66 3.11782 -0.00000 0.00002 -0.00002 0.00000 3.11782 D67 -0.01432 -0.00000 0.00003 -0.00004 -0.00001 -0.01432 D68 -0.00329 -0.00000 -0.00001 0.00001 0.00000 -0.00328 D69 -3.13543 -0.00000 0.00000 -0.00001 -0.00001 -3.13543 D70 0.00240 -0.00000 0.00002 -0.00000 0.00001 0.00241 D71 -3.13666 -0.00000 0.00003 -0.00002 0.00001 -3.13665 D72 3.13242 -0.00000 -0.00000 -0.00000 -0.00001 3.13241 D73 -0.00665 -0.00000 0.00001 -0.00002 -0.00001 -0.00666 D74 -0.00153 0.00000 -0.00001 0.00001 0.00000 -0.00153 D75 -3.13872 0.00000 -0.00005 0.00003 -0.00001 -3.13873 D76 3.13754 0.00000 -0.00003 0.00003 0.00000 3.13754 D77 0.00036 0.00000 -0.00006 0.00005 -0.00001 0.00034 D78 -0.00181 -0.00000 -0.00000 -0.00001 -0.00001 -0.00182 D79 -3.13852 -0.00000 -0.00001 -0.00000 -0.00001 -3.13854 D80 3.13548 -0.00000 0.00003 -0.00003 0.00000 3.13548 D81 -0.00123 -0.00000 0.00002 -0.00002 0.00000 -0.00123 D82 0.00425 0.00000 0.00001 -0.00000 0.00001 0.00426 D83 3.13656 0.00000 0.00000 0.00002 0.00002 3.13658 D84 3.14097 0.00000 0.00002 -0.00001 0.00001 3.14098 D85 -0.00991 0.00000 0.00001 0.00001 0.00002 -0.00989 D86 -0.01675 0.00001 -0.00009 0.00018 0.00008 -0.01667 D87 3.12673 -0.00001 -0.00004 0.00005 0.00001 3.12674 D88 3.12953 0.00001 -0.00010 0.00019 0.00009 3.12962 D89 -0.01017 -0.00001 -0.00005 0.00006 0.00001 -0.01016 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005665 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-6.337599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099290 -0.183870 0.116592 2 7 0 0.181962 -0.426825 1.549969 3 6 0 1.252655 -0.038216 2.331471 4 7 0 2.435331 0.390992 1.658674 5 6 0 2.569609 0.214104 0.398366 6 6 0 1.499999 -0.468029 -0.472843 7 6 0 1.562272 -0.003686 -1.922747 8 8 0 1.074281 1.031396 -2.326901 9 8 0 2.234659 -0.876202 -2.690733 10 6 0 2.370953 -0.518885 -4.093598 11 6 0 3.134503 -1.636850 -4.775603 12 1 0 3.255997 -1.403389 -5.838672 13 1 0 4.128883 -1.760410 -4.334964 14 1 0 2.597544 -2.586852 -4.691398 15 1 0 1.369855 -0.382300 -4.512816 16 1 0 2.893162 0.440728 -4.157282 17 1 0 1.700242 -1.546997 -0.446184 18 6 0 3.847752 0.652679 -0.260575 19 1 0 4.302960 -0.178074 -0.813882 20 1 0 3.647717 1.451279 -0.986317 21 1 0 4.542694 1.018737 0.496430 22 8 0 1.206707 -0.071519 3.545976 23 1 0 -0.685714 -0.516863 2.064959 24 6 0 -0.978647 -1.052230 -0.516399 25 6 0 -1.160236 -2.385257 -0.118430 26 6 0 -2.133524 -3.185881 -0.718518 27 6 0 -2.942563 -2.671785 -1.729762 28 6 0 -2.750883 -1.347560 -2.115579 29 6 0 -1.788706 -0.529353 -1.528099 30 1 0 -1.676731 0.493295 -1.868258 31 7 0 -3.602148 -0.787817 -3.181962 32 8 0 -4.436061 -1.533388 -3.694664 33 8 0 -3.425965 0.388212 -3.495255 34 1 0 -3.707886 -3.266105 -2.213094 35 1 0 -2.263799 -4.214211 -0.395213 36 1 0 -0.539614 -2.791423 0.675073 37 1 0 -0.134187 0.868209 -0.099077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456170 0.000000 3 C 2.501431 1.381357 0.000000 4 N 2.857546 2.399649 1.426744 0.000000 5 C 2.517987 2.727240 2.352644 1.279725 0.000000 6 C 1.546016 2.414681 2.847823 2.481154 1.538953 7 C 2.516285 3.760859 4.265611 3.707368 2.539631 8 O 2.897954 4.237070 4.782920 4.259974 3.214196 9 O 3.594468 4.732764 5.185469 4.534687 3.292945 10 C 4.795663 6.053924 6.539354 5.824143 4.555708 11 C 5.937780 7.084809 7.523795 6.782396 5.524046 12 H 6.849612 8.061971 8.522225 7.752644 6.479819 13 H 6.208015 7.210345 7.461903 6.589411 5.360452 14 H 5.927256 7.032454 7.591111 7.015502 5.809632 15 H 4.804699 6.178222 6.853933 6.310349 5.090660 16 H 5.144108 6.377772 6.710036 5.834160 4.572743 17 H 2.176667 2.746741 3.192511 2.954079 2.137882 18 C 3.859150 4.228642 3.732368 2.397275 1.503396 19 H 4.305422 4.757341 4.383739 3.150461 2.151244 20 H 4.059736 4.687374 4.354612 3.096783 2.147153 21 H 4.618915 4.713340 3.912657 2.487137 2.133100 22 O 3.605506 2.271649 1.215830 2.298988 3.441880 23 H 2.126793 1.013007 2.014300 3.275697 3.729473 24 C 1.522063 2.451127 3.757300 4.297567 3.876922 25 C 2.547105 2.901811 4.163251 4.877885 4.575533 26 C 3.833397 4.256747 5.538631 6.270526 5.909889 27 C 4.341844 5.055604 6.405400 7.055766 6.575813 28 C 3.802663 4.783887 6.125272 6.645627 6.088214 29 C 2.527626 3.656302 4.938357 5.370758 4.822749 30 H 2.748170 3.998204 5.147964 5.418373 4.821508 31 N 4.994582 6.069676 7.384373 7.827675 7.205080 32 O 6.075877 7.075082 8.420887 8.920621 8.299761 33 O 5.079384 6.255853 7.484789 7.804984 7.151049 34 H 5.424223 6.111716 7.461857 8.130440 7.637965 35 H 4.699976 4.910170 6.102392 6.892617 6.603149 36 H 2.742158 2.622487 3.679135 4.466042 4.333247 37 H 1.099043 2.120475 2.941513 3.149578 2.825918 6 7 8 9 10 6 C 0.000000 7 C 1.523718 0.000000 8 O 2.422198 1.213619 0.000000 9 O 2.371785 1.342829 2.262252 0.000000 10 C 3.724381 2.373180 2.684390 1.454057 0.000000 11 C 4.748841 3.643888 4.166556 2.394783 1.515911 12 H 5.722809 4.490249 4.797978 3.351205 2.147309 13 H 4.847397 3.936033 4.599684 2.659587 2.165632 14 H 4.846671 3.925552 4.582892 2.657192 2.164532 15 H 4.042978 2.624658 2.619947 2.076491 1.093891 16 H 4.042504 2.638545 2.647171 2.078148 1.094356 17 H 1.097716 2.140346 3.252235 2.402824 3.848440 18 C 2.610170 2.901216 3.479264 3.293207 4.271483 19 H 2.838480 2.961649 3.765158 2.878857 3.821693 20 H 2.925763 2.709780 2.931901 3.212309 3.894466 21 H 3.522492 3.972490 4.472276 4.367588 5.305572 22 O 4.048969 5.480690 5.977010 6.371871 7.740717 23 H 3.349651 4.606364 4.978265 5.592344 6.875393 24 C 2.546935 3.087642 3.440048 3.883819 4.929567 25 C 3.298215 4.042214 4.641544 4.518773 5.635122 26 C 4.544179 5.023489 5.537358 5.320270 6.228510 27 C 5.115930 5.239230 5.495922 5.563381 6.201302 28 C 4.641352 4.521779 4.509542 5.040696 5.552699 29 C 3.454404 3.414839 3.357189 4.202320 4.887193 30 H 3.600409 3.277362 2.840418 4.225040 4.728678 31 N 5.785628 5.373241 5.090152 5.858109 6.048251 32 O 6.837538 6.438919 6.229988 6.777778 6.893751 33 O 5.842366 5.244890 4.693714 5.855653 5.897889 34 H 6.162773 6.205017 6.430442 6.422898 6.930786 35 H 5.310940 5.890730 6.510805 6.053746 6.986731 36 H 3.297862 4.351789 5.121567 4.763749 6.031256 37 H 2.143781 2.638929 2.539729 3.920597 4.914870 11 12 13 14 15 11 C 0.000000 12 H 1.095162 0.000000 13 H 1.094634 1.774974 0.000000 14 H 1.094495 1.774932 1.776247 0.000000 15 H 2.181040 2.521517 3.089184 2.529657 0.000000 16 H 2.181031 2.521802 2.530531 3.088513 1.767553 17 H 4.561693 5.614260 4.589821 4.461870 4.243014 18 C 5.112352 5.974342 4.743699 5.629367 5.029186 19 H 4.380474 5.276935 3.864208 4.872964 4.725138 20 H 4.915141 5.643396 4.664751 5.580053 4.581142 21 H 6.068729 6.903318 5.589030 6.610403 6.092812 22 O 8.684200 9.697685 8.573254 8.724429 8.066433 23 H 7.914652 8.876395 8.104676 7.791854 6.892793 24 C 5.949840 6.810441 6.416372 5.707436 4.683548 25 C 6.379197 7.293034 6.792966 5.922296 5.451957 26 C 6.827264 7.644618 7.370780 6.206900 5.876260 27 C 6.875970 7.544144 7.590984 6.282618 5.619971 28 C 6.465074 7.067329 7.240670 6.064352 4.864047 29 C 6.000901 6.692832 6.664222 5.786100 4.348180 30 H 6.011501 6.610098 6.698432 5.977195 4.128201 31 N 6.974454 7.380460 7.876814 6.629563 5.162987 32 O 7.648043 7.986327 8.591845 7.181564 5.975202 33 O 6.984261 7.304112 7.899204 6.823813 4.962762 34 H 7.485933 8.069088 8.257384 6.808951 6.276026 35 H 7.414329 8.246218 7.899947 6.688659 6.696390 36 H 6.673982 7.665648 6.925195 6.219535 6.030268 37 H 6.231336 7.042475 6.559432 6.363114 4.827733 16 17 18 19 20 16 H 0.000000 17 H 4.375655 0.000000 18 C 4.017524 3.079745 0.000000 19 H 3.680865 2.963662 1.097048 0.000000 20 H 3.412563 3.615807 1.097488 1.764616 0.000000 21 H 4.971125 3.943481 1.090870 1.790739 1.785109 22 O 7.902324 4.284618 4.689287 5.348504 5.368345 23 H 7.241659 3.613835 5.227643 5.769694 5.653538 24 C 5.520495 2.725100 5.125065 5.361718 5.281252 25 C 6.381893 2.998739 5.859113 5.933112 6.211976 26 C 7.088368 4.178261 7.121792 7.105231 7.416044 27 C 7.045302 4.946550 7.701880 7.717190 7.809235 28 C 6.262729 4.758063 7.140307 7.267655 7.074660 29 C 5.456515 3.791951 5.896904 6.143443 5.811293 30 H 5.111391 4.193928 5.755864 6.108940 5.481359 31 N 6.682038 6.014663 8.130839 8.274679 7.899047 32 O 7.604516 6.943127 9.230028 9.300874 9.032765 33 O 6.353929 6.270555 7.964927 8.200410 7.580360 34 H 7.816285 5.943496 8.732518 8.698699 8.824034 35 H 7.900372 4.778101 7.813821 7.719326 8.209336 36 H 6.751474 2.796921 5.655639 5.700622 6.188253 37 H 5.081005 3.052676 3.991036 4.614534 3.928099 21 22 23 24 25 21 H 0.000000 22 O 4.649430 0.000000 23 H 5.670502 2.443972 0.000000 24 C 5.983305 4.715979 2.652515 0.000000 25 C 6.669980 4.937983 2.912603 1.402967 0.000000 26 C 7.982906 6.248384 4.119170 2.434555 1.395849 27 C 8.637415 7.198002 4.912939 2.819959 2.419748 28 C 8.100507 7.024529 4.736230 2.405289 2.756007 29 C 6.825095 5.910021 3.758565 1.397545 2.413818 30 H 6.674510 6.160127 4.180040 2.168754 3.408039 31 N 9.117711 8.300802 6.009092 3.749386 4.230836 32 O 10.232138 9.295416 6.947783 4.720867 4.924039 33 O 8.934799 8.441086 6.264512 4.115558 4.922256 34 H 9.683669 8.217389 5.915538 3.902404 3.413800 35 H 8.631750 6.688742 4.713086 3.415322 2.153957 36 H 6.354454 4.323147 2.669598 2.153404 1.086181 37 H 4.717043 3.995935 2.627862 2.139009 3.411480 26 27 28 29 30 26 C 0.000000 27 C 1.393361 0.000000 28 C 2.390050 1.392540 0.000000 29 C 2.798475 2.441734 1.392975 0.000000 30 H 3.881611 3.411633 2.145628 1.083539 0.000000 31 N 3.738466 2.468455 1.474834 2.467922 2.659755 32 O 4.109727 2.717963 2.316866 3.565190 3.880348 33 O 4.706890 3.565700 2.317789 2.718868 2.391230 34 H 2.172282 1.082841 2.146201 3.412078 4.286909 35 H 1.085799 2.149609 3.378549 3.884240 4.967406 36 H 2.153657 3.401721 3.842159 3.395755 4.307080 37 H 4.562533 4.803922 3.977815 2.594748 2.376974 31 32 33 34 35 31 N 0.000000 32 O 1.230508 0.000000 33 O 1.229731 2.180046 0.000000 34 H 2.663042 2.393240 3.882968 0.000000 35 H 4.614902 4.774088 5.669496 2.507785 0.000000 36 H 5.316979 5.988284 5.986044 4.313325 2.478437 37 H 4.926800 6.099347 4.753970 5.859432 5.518509 36 37 36 H 0.000000 37 H 3.762524 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.765580 -1.085039 -0.392764 2 7 0 -1.495896 -2.297350 -0.050168 3 6 0 -2.868472 -2.417522 -0.148855 4 7 0 -3.619570 -1.221635 -0.352092 5 6 0 -3.066008 -0.074523 -0.228002 6 6 0 -1.585672 0.107229 0.151400 7 6 0 -1.017041 1.418597 -0.376509 8 8 0 -0.631839 1.583225 -1.515539 9 8 0 -1.008661 2.368954 0.572144 10 6 0 -0.502251 3.670507 0.167436 11 6 0 -0.559695 4.578108 1.380262 12 1 0 -0.183098 5.571382 1.113877 13 1 0 -1.586799 4.685835 1.743135 14 1 0 0.056141 4.183945 2.194694 15 1 0 0.516982 3.541637 -0.208268 16 1 0 -1.118024 4.040108 -0.658297 17 1 0 -1.531788 0.123166 1.247676 18 6 0 -3.906175 1.157510 -0.418831 19 1 0 -3.831542 1.816237 0.455253 20 1 0 -3.550931 1.730552 -1.284800 21 1 0 -4.946267 0.869892 -0.578461 22 8 0 -3.427533 -3.492826 -0.051826 23 1 0 -1.004522 -3.180537 -0.118828 24 6 0 0.643700 -1.123994 0.180897 25 6 0 0.888508 -1.633955 1.464768 26 6 0 2.178802 -1.645368 1.997127 27 6 0 3.249399 -1.145093 1.258884 28 6 0 2.991987 -0.641109 -0.013478 29 6 0 1.713465 -0.623339 -0.566148 30 1 0 1.565956 -0.215599 -1.559147 31 7 0 4.115535 -0.111622 -0.808726 32 8 0 5.233327 -0.126019 -0.294447 33 8 0 3.867317 0.313546 -1.935606 34 1 0 4.262022 -1.142163 1.642461 35 1 0 2.351303 -2.047975 2.990661 36 1 0 0.060966 -2.033754 2.043666 37 1 0 -0.691573 -0.955576 -1.481643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448278 0.2026418 0.1482097 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3608881598 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000052 0.000146 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1082.82080917 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0091 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 -0.000006986 0.000011826 0.000038588 2 7 0.000010471 -0.000049097 -0.000034601 3 6 0.000064606 0.000062484 -0.000023830 4 7 -0.000069420 -0.000041079 0.000025949 5 6 0.000016338 -0.000002016 0.000021449 6 6 -0.000016699 -0.000009039 0.000005835 7 6 0.000001126 -0.000016881 -0.000007755 8 8 -0.000002462 0.000011893 -0.000007706 9 8 0.000002578 0.000005088 0.000030463 10 6 -0.000002021 0.000000096 -0.000034096 11 6 -0.000002448 0.000003310 0.000001010 12 1 0.000000815 -0.000001674 0.000001749 13 1 0.000000377 0.000000638 0.000000546 14 1 0.000000742 0.000001997 0.000000849 15 1 0.000002363 0.000004975 0.000005536 16 1 0.000000682 -0.000001851 0.000001991 17 1 0.000002012 0.000000469 -0.000005755 18 6 -0.000006114 0.000003087 -0.000000986 19 1 -0.000003524 0.000000219 0.000002708 20 1 0.000004005 0.000001542 -0.000004937 21 1 -0.000003102 0.000000989 -0.000001244 22 8 0.000001760 -0.000004962 -0.000005914 23 1 -0.000004402 0.000010444 0.000002974 24 6 0.000013706 0.000016022 -0.000001428 25 6 -0.000022597 -0.000022549 -0.000008827 26 6 0.000010018 0.000013102 0.000005998 27 6 0.000003819 -0.000013820 0.000004928 28 6 -0.000028060 0.000006436 -0.000025021 29 6 0.000014160 0.000010404 0.000006338 30 1 -0.000005447 -0.000004649 -0.000000534 31 7 0.000024799 -0.000021181 0.000007653 32 8 -0.000002882 0.000004432 0.000004781 33 8 -0.000003915 0.000005520 0.000001750 34 1 -0.000000622 0.000007564 -0.000000580 35 1 0.000003800 0.000000695 0.000000199 36 1 0.000002789 0.000004516 0.000002007 37 1 -0.000000266 0.000001049 -0.000010086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069420 RMS 0.000016672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079198 RMS 0.000007902 Search for a local minimum. Step number 18 out of a maximum of 202 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 8 9 10 11 12 13 14 15 16 17 18 DE= -9.18D-08 DEPred=-6.34D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.28D-03 DXMaxT set to 1.01D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00198 0.00227 0.00310 0.00338 0.00448 Eigenvalues --- 0.00583 0.00642 0.00729 0.01522 0.01885 Eigenvalues --- 0.01987 0.02125 0.02160 0.02184 0.02787 Eigenvalues --- 0.02801 0.02820 0.02836 0.02848 0.02850 Eigenvalues --- 0.02858 0.04101 0.04488 0.04794 0.05247 Eigenvalues --- 0.05344 0.05359 0.05472 0.05642 0.05780 Eigenvalues --- 0.06424 0.06660 0.06913 0.07317 0.07457 Eigenvalues --- 0.11148 0.11417 0.13014 0.13652 0.14806 Eigenvalues --- 0.15702 0.15953 0.15970 0.15994 0.16000 Eigenvalues --- 0.16000 0.16009 0.16033 0.16050 0.16272 Eigenvalues --- 0.16980 0.19294 0.20538 0.21891 0.22004 Eigenvalues --- 0.22046 0.23347 0.23537 0.24761 0.24922 Eigenvalues --- 0.25001 0.25021 0.25052 0.25157 0.25603 Eigenvalues --- 0.26183 0.27122 0.28773 0.29671 0.30193 Eigenvalues --- 0.30969 0.31218 0.31709 0.31761 0.31819 Eigenvalues --- 0.31923 0.31999 0.32045 0.32077 0.32189 Eigenvalues --- 0.32197 0.32270 0.32315 0.33190 0.33275 Eigenvalues --- 0.33307 0.33357 0.34124 0.39574 0.40233 Eigenvalues --- 0.44795 0.48906 0.49726 0.50525 0.51163 Eigenvalues --- 0.54180 0.55845 0.56201 0.56873 0.59562 Eigenvalues --- 0.75730 0.94452 0.94690 1.00254 1.03831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.99705136D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94193 -0.94193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091783 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75176 -0.00002 0.00008 -0.00004 0.00004 2.75180 R2 2.92155 -0.00001 0.00000 -0.00001 -0.00001 2.92154 R3 2.87628 -0.00001 -0.00006 -0.00000 -0.00007 2.87622 R4 2.07689 0.00000 0.00000 0.00001 0.00001 2.07690 R5 2.61039 0.00001 0.00007 0.00003 0.00010 2.61049 R6 1.91431 0.00000 0.00002 0.00001 0.00002 1.91433 R7 2.69616 -0.00008 -0.00005 -0.00012 -0.00017 2.69599 R8 2.29759 -0.00001 0.00000 0.00000 0.00000 2.29759 R9 2.41833 -0.00001 0.00000 -0.00001 -0.00000 2.41833 R10 2.90820 0.00000 -0.00002 0.00002 0.00000 2.90820 R11 2.84101 -0.00000 0.00001 -0.00001 0.00000 2.84101 R12 2.87941 0.00001 -0.00001 0.00002 0.00002 2.87942 R13 2.07438 -0.00000 0.00001 -0.00000 0.00001 2.07439 R14 2.29341 0.00001 -0.00001 0.00001 0.00000 2.29341 R15 2.53758 -0.00001 0.00003 -0.00001 0.00002 2.53760 R16 2.74777 0.00002 -0.00016 0.00007 -0.00009 2.74768 R17 2.86466 -0.00000 0.00002 -0.00001 0.00001 2.86467 R18 2.06715 -0.00000 0.00002 -0.00001 0.00001 2.06716 R19 2.06803 -0.00000 0.00003 -0.00001 0.00002 2.06806 R20 2.06956 -0.00000 -0.00000 -0.00000 -0.00000 2.06956 R21 2.06856 0.00000 0.00001 -0.00000 0.00001 2.06857 R22 2.06830 -0.00000 0.00001 -0.00000 0.00000 2.06830 R23 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 R24 2.07395 0.00000 0.00002 0.00000 0.00002 2.07397 R25 2.06145 -0.00000 0.00000 -0.00000 0.00000 2.06145 R26 2.65122 0.00001 0.00001 0.00001 0.00002 2.65124 R27 2.64098 -0.00000 0.00002 -0.00001 0.00001 2.64099 R28 2.63777 -0.00002 0.00001 -0.00003 -0.00002 2.63775 R29 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R30 2.63307 -0.00000 0.00003 -0.00001 0.00002 2.63309 R31 2.05186 -0.00000 0.00000 -0.00000 0.00000 2.05187 R32 2.63152 0.00000 -0.00001 0.00001 -0.00000 2.63151 R33 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R34 2.63234 0.00001 -0.00000 0.00002 0.00002 2.63236 R35 2.78703 -0.00002 0.00004 -0.00005 -0.00001 2.78703 R36 2.04759 -0.00000 0.00001 -0.00000 0.00000 2.04759 R37 2.32532 -0.00000 0.00001 0.00000 0.00001 2.32533 R38 2.32385 0.00000 0.00000 0.00001 0.00001 2.32387 A1 1.86836 -0.00000 -0.00001 0.00000 -0.00001 1.86835 A2 1.93306 0.00000 0.00000 -0.00001 -0.00000 1.93305 A3 1.94436 0.00000 -0.00005 0.00007 0.00002 1.94439 A4 1.95868 -0.00000 0.00007 -0.00006 0.00001 1.95869 A5 1.86879 0.00000 -0.00007 0.00001 -0.00006 1.86873 A6 1.89028 -0.00000 0.00005 -0.00001 0.00004 1.89032 A7 2.15791 -0.00000 -0.00025 -0.00003 -0.00028 2.15763 A8 2.05626 0.00000 -0.00021 -0.00004 -0.00026 2.05601 A9 1.98372 -0.00000 -0.00018 -0.00007 -0.00025 1.98348 A10 2.04919 0.00000 0.00005 0.00001 0.00006 2.04925 A11 2.12720 -0.00000 -0.00004 -0.00003 -0.00007 2.12713 A12 2.10670 -0.00000 -0.00001 0.00001 0.00000 2.10670 A13 2.10575 0.00001 0.00005 0.00003 0.00008 2.10583 A14 2.14821 -0.00000 0.00013 -0.00001 0.00012 2.14832 A15 2.07206 0.00001 -0.00000 0.00000 0.00000 2.07206 A16 2.06243 -0.00001 -0.00013 0.00001 -0.00012 2.06231 A17 1.90964 -0.00001 0.00006 0.00001 0.00007 1.90971 A18 1.92176 0.00001 -0.00007 0.00004 -0.00004 1.92173 A19 1.91418 0.00000 0.00007 0.00001 0.00008 1.91426 A20 1.95541 0.00000 -0.00002 -0.00003 -0.00004 1.95537 A21 1.87040 0.00000 -0.00004 0.00000 -0.00004 1.87036 A22 1.89146 -0.00000 0.00000 -0.00003 -0.00003 1.89143 A23 2.16562 0.00001 -0.00000 0.00001 0.00001 2.16563 A24 1.94622 -0.00001 0.00002 -0.00002 0.00000 1.94622 A25 2.17130 -0.00000 -0.00002 0.00001 -0.00001 2.17129 A26 2.02533 0.00000 0.00001 0.00001 0.00002 2.02536 A27 1.87553 -0.00001 0.00003 -0.00002 0.00001 1.87555 A28 1.89088 -0.00000 0.00008 -0.00003 0.00005 1.89093 A29 1.89268 0.00000 0.00004 -0.00002 0.00002 1.89270 A30 1.96127 0.00001 -0.00002 0.00003 0.00001 1.96129 A31 1.96075 0.00000 -0.00007 0.00002 -0.00005 1.96070 A32 1.88065 -0.00000 -0.00005 0.00001 -0.00004 1.88060 A33 1.91280 0.00000 -0.00001 0.00002 0.00001 1.91282 A34 1.93874 -0.00000 -0.00002 -0.00000 -0.00002 1.93872 A35 1.93735 -0.00000 0.00001 -0.00001 -0.00000 1.93735 A36 1.89024 -0.00000 0.00001 -0.00000 0.00000 1.89024 A37 1.89035 -0.00000 0.00001 -0.00000 0.00001 1.89036 A38 1.89307 0.00000 -0.00000 -0.00000 -0.00001 1.89306 A39 1.93149 -0.00001 0.00005 -0.00003 0.00002 1.93150 A40 1.92533 0.00001 -0.00008 0.00005 -0.00003 1.92530 A41 1.91276 -0.00000 0.00004 -0.00001 0.00003 1.91279 A42 1.86831 -0.00000 -0.00002 -0.00000 -0.00002 1.86828 A43 1.91747 0.00000 0.00005 -0.00001 0.00004 1.91751 A44 1.90797 -0.00000 -0.00004 0.00000 -0.00004 1.90794 A45 2.11270 -0.00001 0.00002 -0.00002 -0.00001 2.11270 A46 2.09221 0.00001 -0.00002 0.00003 0.00001 2.09222 A47 2.07809 -0.00000 -0.00000 -0.00001 -0.00001 2.07808 A48 2.10980 0.00001 0.00000 0.00001 0.00001 2.10981 A49 2.08125 -0.00001 -0.00001 -0.00003 -0.00004 2.08121 A50 2.09208 0.00000 0.00001 0.00002 0.00003 2.09211 A51 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A52 2.09309 -0.00000 0.00001 -0.00001 -0.00000 2.09308 A53 2.08963 0.00000 -0.00001 0.00001 0.00000 2.08964 A54 2.06237 0.00000 -0.00002 0.00001 -0.00001 2.06236 A55 2.13154 0.00001 -0.00000 0.00002 0.00002 2.13157 A56 2.08926 -0.00001 0.00002 -0.00003 -0.00001 2.08925 A57 2.13743 -0.00000 0.00003 -0.00001 0.00002 2.13745 A58 2.07349 0.00000 -0.00001 0.00000 -0.00001 2.07349 A59 2.07225 0.00000 -0.00002 0.00000 -0.00001 2.07224 A60 2.07821 -0.00000 -0.00001 -0.00000 -0.00001 2.07819 A61 2.11820 0.00001 0.00001 0.00002 0.00003 2.11824 A62 2.08674 -0.00000 0.00000 -0.00002 -0.00002 2.08672 A63 2.05158 0.00000 -0.00000 0.00001 0.00001 2.05158 A64 2.05383 0.00000 -0.00000 0.00001 0.00001 2.05384 A65 2.17777 -0.00000 0.00000 -0.00001 -0.00001 2.17776 D1 0.72217 0.00001 0.00107 0.00012 0.00119 0.72336 D2 -2.87949 -0.00000 -0.00062 -0.00025 -0.00086 -2.88035 D3 2.86256 0.00000 0.00115 0.00004 0.00119 2.86376 D4 -0.73910 -0.00001 -0.00054 -0.00032 -0.00086 -0.73996 D5 -1.31544 0.00001 0.00118 0.00007 0.00125 -1.31419 D6 1.36608 -0.00000 -0.00051 -0.00029 -0.00080 1.36528 D7 -0.81231 0.00000 0.00018 0.00003 0.00022 -0.81209 D8 -2.96869 0.00000 0.00021 0.00004 0.00024 -2.96844 D9 1.23463 0.00000 0.00021 0.00005 0.00025 1.23488 D10 -2.93667 0.00000 0.00014 0.00008 0.00022 -2.93645 D11 1.19014 0.00000 0.00017 0.00008 0.00025 1.19039 D12 -0.88973 0.00000 0.00017 0.00009 0.00026 -0.88947 D13 1.27459 0.00000 0.00008 0.00013 0.00021 1.27480 D14 -0.88178 0.00000 0.00011 0.00013 0.00024 -0.88155 D15 -2.96166 0.00000 0.00011 0.00014 0.00025 -2.96141 D16 -0.69913 0.00001 0.00002 0.00029 0.00031 -0.69882 D17 2.46337 0.00001 0.00002 0.00030 0.00032 2.46369 D18 1.38783 0.00000 0.00006 0.00025 0.00031 1.38813 D19 -1.73286 0.00000 0.00006 0.00026 0.00031 -1.73255 D20 -2.83614 -0.00000 0.00005 0.00021 0.00026 -2.83588 D21 0.32635 -0.00000 0.00005 0.00022 0.00027 0.32662 D22 -0.21329 -0.00001 -0.00186 -0.00021 -0.00206 -0.21535 D23 2.94347 -0.00000 -0.00161 -0.00012 -0.00174 2.94173 D24 -2.91178 -0.00000 -0.00023 0.00014 -0.00009 -2.91187 D25 0.24498 0.00001 0.00002 0.00022 0.00024 0.24522 D26 -0.19382 0.00001 0.00132 0.00012 0.00144 -0.19238 D27 2.93279 -0.00000 0.00108 0.00004 0.00112 2.93391 D28 -0.00828 -0.00000 -0.00006 0.00003 -0.00003 -0.00831 D29 -3.11571 -0.00000 0.00006 -0.00003 0.00003 -3.11568 D30 0.54099 -0.00000 -0.00067 -0.00011 -0.00078 0.54021 D31 2.67739 0.00000 -0.00073 -0.00008 -0.00081 2.67658 D32 -1.53329 -0.00000 -0.00076 -0.00013 -0.00089 -1.53418 D33 -2.63458 0.00000 -0.00079 -0.00005 -0.00084 -2.63542 D34 -0.49818 0.00000 -0.00085 -0.00002 -0.00086 -0.49904 D35 1.57432 0.00000 -0.00088 -0.00007 -0.00095 1.57338 D36 2.18864 -0.00000 0.00071 -0.00027 0.00044 2.18908 D37 -2.03025 -0.00000 0.00067 -0.00026 0.00041 -2.02985 D38 0.07133 0.00000 0.00060 -0.00024 0.00036 0.07169 D39 -0.92049 -0.00000 0.00082 -0.00033 0.00049 -0.91999 D40 1.14380 -0.00000 0.00078 -0.00032 0.00046 1.14426 D41 -3.03780 -0.00000 0.00071 -0.00029 0.00041 -3.03739 D42 0.71603 -0.00000 0.00032 -0.00018 0.00014 0.71617 D43 -2.43607 -0.00001 0.00034 -0.00022 0.00012 -2.43595 D44 -1.41346 0.00000 0.00030 -0.00020 0.00010 -1.41335 D45 1.71764 -0.00000 0.00032 -0.00024 0.00008 1.71772 D46 2.80971 0.00000 0.00036 -0.00017 0.00019 2.80991 D47 -0.34238 -0.00000 0.00038 -0.00021 0.00017 -0.34221 D48 -3.12629 0.00000 -0.00013 0.00006 -0.00007 -3.12636 D49 0.00476 -0.00000 -0.00011 0.00002 -0.00009 0.00467 D50 -3.12647 0.00000 0.00094 -0.00011 0.00083 -3.12564 D51 -1.00340 0.00001 0.00098 -0.00010 0.00088 -1.00252 D52 1.03323 0.00000 0.00099 -0.00011 0.00087 1.03410 D53 3.13998 0.00000 0.00015 -0.00005 0.00010 3.14008 D54 -1.05516 0.00000 0.00014 -0.00004 0.00010 -1.05506 D55 1.05268 -0.00000 0.00013 -0.00005 0.00008 1.05275 D56 1.06150 0.00000 0.00004 -0.00002 0.00002 1.06152 D57 -3.13364 0.00000 0.00003 -0.00001 0.00002 -3.13362 D58 -1.02581 0.00000 0.00002 -0.00002 -0.00000 -1.02581 D59 -1.06281 -0.00000 0.00017 -0.00007 0.00010 -1.06271 D60 1.02524 -0.00000 0.00016 -0.00007 0.00010 1.02534 D61 3.13307 -0.00000 0.00015 -0.00008 0.00008 3.13315 D62 -3.12081 0.00000 -0.00001 0.00002 0.00001 -3.12081 D63 0.03230 0.00000 0.00000 0.00002 0.00002 0.03232 D64 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00004 D65 -3.13002 0.00000 0.00000 0.00001 0.00001 -3.13001 D66 3.11782 -0.00000 0.00000 -0.00002 -0.00002 3.11781 D67 -0.01432 -0.00000 -0.00001 -0.00003 -0.00004 -0.01436 D68 -0.00328 -0.00000 0.00000 -0.00001 -0.00001 -0.00329 D69 -3.13543 -0.00000 -0.00001 -0.00002 -0.00003 -3.13546 D70 0.00241 -0.00000 0.00001 -0.00001 0.00001 0.00242 D71 -3.13665 -0.00000 0.00001 -0.00002 -0.00001 -3.13666 D72 3.13241 -0.00000 -0.00001 -0.00000 -0.00001 3.13240 D73 -0.00666 -0.00000 -0.00001 -0.00001 -0.00002 -0.00668 D74 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D75 -3.13873 0.00000 -0.00001 0.00003 0.00001 -3.13872 D76 3.13754 0.00000 0.00000 0.00001 0.00001 3.13755 D77 0.00034 0.00000 -0.00001 0.00004 0.00003 0.00037 D78 -0.00182 -0.00000 -0.00001 0.00000 -0.00001 -0.00183 D79 -3.13854 0.00000 -0.00001 0.00000 -0.00001 -3.13854 D80 3.13548 -0.00000 0.00000 -0.00002 -0.00002 3.13546 D81 -0.00123 -0.00000 0.00000 -0.00002 -0.00002 -0.00125 D82 0.00426 0.00000 0.00001 0.00000 0.00001 0.00427 D83 3.13658 0.00000 0.00002 0.00002 0.00003 3.13662 D84 3.14098 0.00000 0.00001 0.00000 0.00001 3.14099 D85 -0.00989 0.00000 0.00002 0.00001 0.00003 -0.00986 D86 -0.01667 0.00001 0.00008 0.00011 0.00019 -0.01648 D87 3.12674 -0.00001 0.00001 0.00008 0.00009 3.12683 D88 3.12962 0.00001 0.00008 0.00011 0.00020 3.12982 D89 -0.01016 -0.00001 0.00001 0.00008 0.00009 -0.01007 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005368 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-4.996613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099303 -0.184020 0.116662 2 7 0 0.181992 -0.427031 1.550049 3 6 0 1.252245 -0.036984 2.331534 4 7 0 2.435188 0.391307 1.658807 5 6 0 2.569678 0.213895 0.398597 6 6 0 1.500047 -0.468014 -0.472765 7 6 0 1.562349 -0.003272 -1.922549 8 8 0 1.074474 1.031978 -2.326414 9 8 0 2.234651 -0.875643 -2.690793 10 6 0 2.370899 -0.518029 -4.093537 11 6 0 3.133318 -1.636438 -4.776092 12 1 0 3.254835 -1.402711 -5.839100 13 1 0 4.127667 -1.761040 -4.335665 14 1 0 2.595528 -2.585993 -4.692116 15 1 0 1.369835 -0.380388 -4.512501 16 1 0 2.893962 0.441142 -4.157083 17 1 0 1.700366 -1.546979 -0.446420 18 6 0 3.848222 0.651538 -0.260190 19 1 0 4.302894 -0.179529 -0.813463 20 1 0 3.648821 1.450278 -0.985967 21 1 0 4.543336 1.017154 0.496870 22 8 0 1.205683 -0.068679 3.546061 23 1 0 -0.685825 -0.516381 2.064948 24 6 0 -0.978525 -1.052438 -0.516352 25 6 0 -1.160225 -2.385397 -0.118166 26 6 0 -2.133414 -3.186114 -0.718269 27 6 0 -2.942263 -2.672194 -1.729770 28 6 0 -2.750472 -1.348052 -2.115804 29 6 0 -1.788389 -0.529733 -1.528304 30 1 0 -1.676372 0.492852 -1.868644 31 7 0 -3.601518 -0.788501 -3.182456 32 8 0 -4.435496 -1.534091 -3.695032 33 8 0 -3.425187 0.387441 -3.496018 34 1 0 -3.707524 -3.266571 -2.213131 35 1 0 -2.263760 -4.214381 -0.394789 36 1 0 -0.539746 -2.791391 0.675539 37 1 0 -0.134215 0.868060 -0.098992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456191 0.000000 3 C 2.501311 1.381411 0.000000 4 N 2.857546 2.399666 1.426657 0.000000 5 C 2.518050 2.727210 2.352619 1.279723 0.000000 6 C 1.546013 2.414689 2.848032 2.481233 1.538955 7 C 2.516258 3.760837 4.265504 3.707242 2.539604 8 O 2.897970 4.237004 4.782339 4.259576 3.214122 9 O 3.594419 4.732801 5.185773 4.534798 3.292972 10 C 4.795569 6.053896 6.539444 5.824130 4.555710 11 C 5.937492 7.084706 7.524297 6.782851 5.524385 12 H 6.849356 8.061876 8.522607 7.752995 6.480101 13 H 6.207891 7.210379 7.462705 6.590203 5.361057 14 H 5.926631 7.032134 7.591675 7.016000 5.809940 15 H 4.804368 6.177998 6.853654 6.309955 5.090351 16 H 5.144496 6.378077 6.710141 5.834169 4.572857 17 H 2.176722 2.746932 3.193420 2.954471 2.137858 18 C 3.859347 4.228654 3.732318 2.397277 1.503398 19 H 4.305267 4.757024 4.383810 3.150603 2.151258 20 H 4.060270 4.687704 4.354462 3.096636 2.147140 21 H 4.619177 4.713404 3.912605 2.487181 2.133121 22 O 3.605296 2.271656 1.215832 2.298912 3.441927 23 H 2.126666 1.013020 2.014200 3.275602 3.729387 24 C 1.522028 2.451112 3.757384 4.297575 3.876916 25 C 2.547080 2.901669 4.163662 4.877982 4.575537 26 C 3.833367 4.256632 5.539044 6.270610 5.909866 27 C 4.341825 5.055585 6.405655 7.055811 6.575785 28 C 3.802642 4.783942 6.125313 6.645609 6.088175 29 C 2.527610 3.656393 4.938280 5.370716 4.822725 30 H 2.748202 3.998395 5.147720 5.418315 4.821529 31 N 4.994562 6.069779 7.384300 7.827617 7.205026 32 O 6.075863 7.075144 8.420881 8.920597 8.299742 33 O 5.079376 6.256030 7.484576 7.804885 7.150983 34 H 5.424204 6.111698 7.462139 8.130491 7.637934 35 H 4.699943 4.910002 6.102932 6.892730 6.603121 36 H 2.742100 2.622189 3.679716 4.466163 4.333239 37 H 1.099050 2.120515 2.940890 3.149441 2.826051 6 7 8 9 10 6 C 0.000000 7 C 1.523726 0.000000 8 O 2.422211 1.213619 0.000000 9 O 2.371804 1.342840 2.262256 0.000000 10 C 3.724363 2.373166 2.684393 1.454009 0.000000 11 C 4.748834 3.643884 4.166559 2.394763 1.515917 12 H 5.722805 4.490246 4.797983 3.351181 2.147323 13 H 4.847505 3.936208 4.600003 2.659519 2.165626 14 H 4.846529 3.925355 4.582561 2.657221 2.164539 15 H 4.042784 2.624334 2.619349 2.076489 1.093894 16 H 4.042742 2.638909 2.647824 2.078129 1.094369 17 H 1.097719 2.140335 3.252251 2.402782 3.848352 18 C 2.610078 2.901279 3.479611 3.292980 4.271407 19 H 2.838178 2.961709 3.765563 2.878640 3.821789 20 H 2.925825 2.709863 2.932411 3.211886 3.894138 21 H 3.522431 3.972547 4.472601 4.367367 5.305479 22 O 4.049331 5.480619 5.976172 6.372465 7.741001 23 H 3.349680 4.606267 4.977964 5.592434 6.875354 24 C 2.546914 3.087747 3.440337 3.883806 4.929552 25 C 3.298354 4.042614 4.642057 4.519176 5.635554 26 C 4.544268 5.023887 5.537958 5.320631 6.228960 27 C 5.115915 5.239451 5.496458 5.563416 6.201412 28 C 4.641223 4.521748 4.509890 5.040360 5.552369 29 C 3.454241 3.414680 3.357366 4.201891 4.886741 30 H 3.600191 3.276944 2.840311 4.224312 4.727836 31 N 5.785421 5.373033 5.090369 5.857491 6.047561 32 O 6.837411 6.438886 6.230377 6.777383 6.893344 33 O 5.842071 5.244424 4.693650 5.854702 5.896738 34 H 6.162758 6.205250 6.431008 6.422939 6.930919 35 H 5.311082 5.891231 6.511472 6.054297 6.987404 36 H 3.298096 4.352296 5.122068 4.764406 6.031925 37 H 2.143737 2.638732 2.539529 3.920390 4.914593 11 12 13 14 15 11 C 0.000000 12 H 1.095162 0.000000 13 H 1.094638 1.774979 0.000000 14 H 1.094497 1.774940 1.776248 0.000000 15 H 2.181059 2.521554 3.089192 2.529680 0.000000 16 H 2.181010 2.521746 2.530519 3.088506 1.767540 17 H 4.561515 5.614105 4.589535 4.461704 4.243017 18 C 5.112660 5.974636 4.744271 5.629637 5.028858 19 H 4.380973 5.277464 3.864943 4.873409 4.725046 20 H 4.915141 5.643374 4.665011 5.580005 4.580563 21 H 6.069088 6.903658 5.589681 6.610764 6.092456 22 O 8.685153 9.698449 8.574595 8.725600 8.066259 23 H 7.914557 8.876280 8.104734 7.791565 6.892537 24 C 5.949261 6.809969 6.415798 5.706370 4.683551 25 C 6.379007 7.292977 6.792564 5.921735 5.452655 26 C 6.826851 7.644387 7.370042 6.206005 5.877163 27 C 6.874995 7.543355 7.589782 6.280927 5.620512 28 C 6.463690 7.066090 7.239277 6.062144 4.863893 29 C 5.999678 6.691723 6.663116 5.784171 4.347656 30 H 6.010013 6.608667 6.697245 5.974982 4.126973 31 N 6.972568 7.378658 7.875026 6.626721 5.162357 32 O 7.646314 7.984703 8.590092 7.178856 5.975044 33 O 6.982025 7.301875 7.897252 6.820628 4.961354 34 H 7.484867 8.068214 8.256028 6.807130 6.276682 35 H 7.414180 8.246266 7.899350 6.688149 6.697616 36 H 6.674249 7.666016 6.925210 6.219635 6.031185 37 H 6.230935 7.042080 6.559360 6.362293 4.826992 16 17 18 19 20 16 H 0.000000 17 H 4.375650 0.000000 18 C 4.017543 3.079195 0.000000 19 H 3.681048 2.962734 1.097046 0.000000 20 H 3.412352 3.615403 1.097496 1.764608 0.000000 21 H 4.971066 3.942975 1.090871 1.790764 1.785094 22 O 7.902444 4.286023 4.689272 5.348874 5.368001 23 H 7.241919 3.614278 5.227607 5.769405 5.653758 24 C 5.521038 2.725054 5.125098 5.361309 5.281710 25 C 6.382680 2.998946 5.858983 5.932534 6.212278 26 C 7.089212 4.178341 7.121613 7.104553 7.416335 27 C 7.046008 4.946422 7.701788 7.716560 7.809635 28 C 6.263199 4.757769 7.140337 7.267152 7.075177 29 C 5.456875 3.791658 5.897024 6.143075 5.811869 30 H 5.111515 4.193565 5.756165 6.108774 5.482104 31 N 6.682304 6.014246 8.130927 8.274219 7.899627 32 O 7.604998 6.942798 9.230118 9.300416 9.033364 33 O 6.353860 6.270033 7.965099 8.200048 7.581001 34 H 7.817014 5.943361 8.732402 8.698028 8.824421 35 H 7.901319 4.778284 7.813552 7.718566 8.209535 36 H 6.752322 2.797402 5.655405 5.700010 6.188413 37 H 5.081359 3.052672 3.991574 4.614742 3.929002 21 22 23 24 25 21 H 0.000000 22 O 4.649357 0.000000 23 H 5.670513 2.443755 0.000000 24 C 5.983375 4.716116 2.652572 0.000000 25 C 6.669799 4.938751 2.912775 1.402978 0.000000 26 C 7.982669 6.249199 4.119379 2.434566 1.395840 27 C 8.637326 7.198482 4.913138 2.819975 2.419748 28 C 8.100610 7.024576 4.736362 2.405292 2.755998 29 C 6.825315 5.909841 3.758628 1.397551 2.413828 30 H 6.674977 6.159593 4.180057 2.168779 3.408063 31 N 9.117920 8.300619 6.009206 3.749382 4.230823 32 O 10.232317 9.295363 6.947887 4.720874 4.924032 33 O 8.935158 8.440610 6.264610 4.115558 4.922252 34 H 9.683547 8.217932 5.915756 3.902420 3.413807 35 H 8.631371 6.689857 4.713321 3.415332 2.153949 36 H 6.354105 4.324301 2.669731 2.153390 1.086183 37 H 4.717707 3.994899 2.627468 2.139010 3.411458 26 27 28 29 30 26 C 0.000000 27 C 1.393371 0.000000 28 C 2.390049 1.392537 0.000000 29 C 2.798492 2.441752 1.392984 0.000000 30 H 3.881628 3.411639 2.145624 1.083540 0.000000 31 N 3.738461 2.468444 1.474830 2.467917 2.659728 32 O 4.109730 2.717955 2.316869 3.565196 3.880329 33 O 4.706895 3.565700 2.317794 2.718863 2.391195 34 H 2.172305 1.082842 2.146192 3.412089 4.286900 35 H 1.085801 2.149623 3.378554 3.884259 4.967425 36 H 2.153668 3.401736 3.842152 3.395752 4.307092 37 H 4.562524 4.803954 3.977874 2.594813 2.377120 31 32 33 34 35 31 N 0.000000 32 O 1.230511 0.000000 33 O 1.229737 2.180049 0.000000 34 H 2.663017 2.393212 3.882952 0.000000 35 H 4.614904 4.774096 5.669506 2.507821 0.000000 36 H 5.316967 5.988286 5.986037 4.313355 2.478453 37 H 4.926879 6.099415 4.754081 5.859462 5.518485 36 37 36 H 0.000000 37 H 3.762438 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.765943 -1.084923 -0.392376 2 7 0 -1.496550 -2.297020 -0.049553 3 6 0 -2.869118 -2.416914 -0.149448 4 7 0 -3.619966 -1.220788 -0.351584 5 6 0 -3.066154 -0.073845 -0.227061 6 6 0 -1.585639 0.107610 0.151795 7 6 0 -1.016907 1.418739 -0.376623 8 8 0 -0.632174 1.583059 -1.515856 9 8 0 -1.007879 2.369293 0.571842 10 6 0 -0.501258 3.670583 0.166722 11 6 0 -0.556862 4.578100 1.379704 12 1 0 -0.180138 5.571234 1.112978 13 1 0 -1.583498 4.686241 1.743786 14 1 0 0.059745 4.183574 2.193380 15 1 0 0.517471 3.541265 -0.210201 16 1 0 -1.117786 4.040635 -0.658261 17 1 0 -1.531428 0.123854 1.248054 18 6 0 -3.906208 1.158447 -0.416722 19 1 0 -3.830698 1.816847 0.457530 20 1 0 -3.551524 1.731729 -1.282773 21 1 0 -4.946494 0.871145 -0.575659 22 8 0 -3.428321 -3.492286 -0.053988 23 1 0 -1.005435 -3.180305 -0.119013 24 6 0 0.643378 -1.124215 0.181069 25 6 0 0.888278 -1.634473 1.464817 26 6 0 2.178625 -1.646201 1.997015 27 6 0 3.249220 -1.145942 1.258740 28 6 0 2.991721 -0.641658 -0.013483 29 6 0 1.713134 -0.623576 -0.566013 30 1 0 1.565603 -0.215631 -1.558925 31 7 0 4.115250 -0.112179 -0.808756 32 8 0 5.233142 -0.127040 -0.294699 33 8 0 3.866949 0.313352 -1.935487 34 1 0 4.261900 -1.143253 1.642171 35 1 0 2.351176 -2.049031 2.990453 36 1 0 0.060721 -2.034259 2.043707 37 1 0 -0.692100 -0.955527 -1.481281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448382 0.2026507 0.1482106 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3669567616 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000044 0.000123 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1082.82080923 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0091 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 0.000010562 0.000012053 0.000037943 2 7 0.000005011 -0.000033325 -0.000030522 3 6 0.000027256 0.000033763 -0.000002792 4 7 -0.000032237 -0.000018190 0.000013039 5 6 0.000014336 -0.000006359 0.000006671 6 6 -0.000020476 -0.000005994 0.000010283 7 6 0.000011699 -0.000013564 -0.000014469 8 8 -0.000002698 0.000006962 -0.000005102 9 8 -0.000006898 0.000000470 0.000052695 10 6 0.000000974 0.000012203 -0.000060810 11 6 -0.000001000 0.000002689 0.000006058 12 1 0.000000208 -0.000001586 0.000001986 13 1 -0.000001066 0.000000190 -0.000001558 14 1 0.000001113 0.000003435 0.000000162 15 1 0.000004396 0.000000999 0.000007928 16 1 -0.000001205 -0.000004818 0.000005432 17 1 -0.000001107 0.000001561 -0.000002544 18 6 -0.000005112 0.000007125 -0.000002301 19 1 -0.000002588 0.000000415 0.000004646 20 1 0.000004219 -0.000000679 -0.000002463 21 1 -0.000003874 0.000000239 -0.000001012 22 8 0.000005123 -0.000005858 -0.000009753 23 1 -0.000003093 0.000011180 0.000003369 24 6 -0.000000532 0.000006378 -0.000010683 25 6 -0.000014890 -0.000012825 -0.000005659 26 6 0.000002894 0.000011107 -0.000001032 27 6 0.000008735 -0.000014478 0.000010339 28 6 -0.000023017 0.000010102 -0.000026979 29 6 0.000011915 0.000001294 0.000007746 30 1 -0.000003166 -0.000004568 0.000000855 31 7 0.000009031 -0.000012285 0.000013245 32 8 0.000004688 0.000004939 0.000002844 33 8 -0.000000214 -0.000002204 0.000000196 34 1 0.000000721 0.000006103 0.000000276 35 1 0.000002872 0.000002181 -0.000000289 36 1 0.000000931 0.000003624 -0.000000210 37 1 -0.000003511 -0.000002278 -0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060810 RMS 0.000013186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042512 RMS 0.000006017 Search for a local minimum. Step number 19 out of a maximum of 202 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.41D-08 DEPred=-5.00D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.16D-03 DXMaxT set to 1.01D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00189 0.00221 0.00311 0.00331 0.00442 Eigenvalues --- 0.00583 0.00638 0.00650 0.01531 0.01885 Eigenvalues --- 0.01975 0.02125 0.02176 0.02187 0.02785 Eigenvalues --- 0.02801 0.02820 0.02837 0.02843 0.02850 Eigenvalues --- 0.02855 0.04086 0.04509 0.04759 0.05248 Eigenvalues --- 0.05351 0.05416 0.05470 0.05638 0.05769 Eigenvalues --- 0.06284 0.06645 0.06907 0.07326 0.07371 Eigenvalues --- 0.11105 0.11580 0.13013 0.13631 0.14828 Eigenvalues --- 0.15588 0.15954 0.15965 0.15994 0.16000 Eigenvalues --- 0.16000 0.16009 0.16035 0.16060 0.16323 Eigenvalues --- 0.16605 0.19196 0.20557 0.21919 0.22011 Eigenvalues --- 0.22429 0.23336 0.23544 0.24773 0.24946 Eigenvalues --- 0.25002 0.25032 0.25118 0.25163 0.25577 Eigenvalues --- 0.26128 0.27504 0.28857 0.29638 0.30046 Eigenvalues --- 0.31046 0.31190 0.31665 0.31764 0.31824 Eigenvalues --- 0.31923 0.31979 0.32046 0.32080 0.32185 Eigenvalues --- 0.32193 0.32273 0.32558 0.33270 0.33307 Eigenvalues --- 0.33350 0.33952 0.34742 0.38140 0.40105 Eigenvalues --- 0.44793 0.47527 0.49764 0.50466 0.51007 Eigenvalues --- 0.52330 0.55789 0.56232 0.56942 0.57855 Eigenvalues --- 0.75376 0.94467 0.95153 0.99890 1.03442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.07969141D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42634 -0.42634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042405 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75180 -0.00002 0.00002 -0.00004 -0.00002 2.75178 R2 2.92154 -0.00001 -0.00000 -0.00001 -0.00001 2.92153 R3 2.87622 0.00000 -0.00003 0.00002 -0.00001 2.87621 R4 2.07690 0.00000 0.00001 0.00000 0.00001 2.07691 R5 2.61049 0.00001 0.00004 0.00002 0.00007 2.61056 R6 1.91433 0.00000 0.00001 0.00001 0.00002 1.91435 R7 2.69599 -0.00004 -0.00007 -0.00007 -0.00015 2.69584 R8 2.29759 -0.00001 0.00000 -0.00000 -0.00000 2.29759 R9 2.41833 -0.00001 -0.00000 -0.00001 -0.00001 2.41832 R10 2.90820 0.00000 0.00000 0.00001 0.00001 2.90822 R11 2.84101 -0.00000 0.00000 -0.00001 -0.00001 2.84100 R12 2.87942 0.00001 0.00001 0.00002 0.00003 2.87945 R13 2.07439 -0.00000 0.00000 -0.00000 0.00000 2.07439 R14 2.29341 0.00001 0.00000 0.00001 0.00001 2.29342 R15 2.53760 -0.00002 0.00001 -0.00002 -0.00002 2.53758 R16 2.74768 0.00004 -0.00004 0.00008 0.00004 2.74772 R17 2.86467 -0.00001 0.00001 -0.00002 -0.00001 2.86466 R18 2.06716 -0.00001 0.00000 -0.00001 -0.00001 2.06715 R19 2.06806 -0.00001 0.00001 -0.00001 0.00000 2.06806 R20 2.06956 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 R21 2.06857 -0.00000 0.00000 -0.00000 0.00000 2.06857 R22 2.06830 -0.00000 0.00000 -0.00000 -0.00000 2.06830 R23 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 R24 2.07397 0.00000 0.00001 -0.00000 0.00000 2.07397 R25 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R26 2.65124 0.00000 0.00001 0.00000 0.00001 2.65126 R27 2.64099 -0.00001 0.00000 -0.00001 -0.00000 2.64099 R28 2.63775 -0.00002 -0.00001 -0.00002 -0.00003 2.63773 R29 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R30 2.63309 -0.00001 0.00001 -0.00001 -0.00000 2.63309 R31 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R32 2.63151 0.00000 -0.00000 0.00001 0.00000 2.63152 R33 2.04627 -0.00000 0.00000 -0.00001 -0.00000 2.04627 R34 2.63236 0.00001 0.00001 0.00001 0.00002 2.63238 R35 2.78703 -0.00002 -0.00000 -0.00005 -0.00005 2.78697 R36 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R37 2.32533 -0.00001 0.00000 -0.00000 0.00000 2.32533 R38 2.32387 -0.00000 0.00000 0.00000 0.00001 2.32387 A1 1.86835 -0.00000 -0.00000 -0.00001 -0.00001 1.86834 A2 1.93305 0.00000 -0.00000 0.00001 0.00001 1.93306 A3 1.94439 0.00000 0.00001 0.00005 0.00006 1.94445 A4 1.95869 -0.00001 0.00000 -0.00005 -0.00004 1.95865 A5 1.86873 0.00000 -0.00003 0.00001 -0.00002 1.86871 A6 1.89032 -0.00000 0.00002 -0.00002 -0.00000 1.89032 A7 2.15763 -0.00000 -0.00012 -0.00001 -0.00013 2.15750 A8 2.05601 0.00000 -0.00011 -0.00003 -0.00013 2.05587 A9 1.98348 -0.00000 -0.00011 -0.00005 -0.00015 1.98332 A10 2.04925 0.00000 0.00003 0.00001 0.00003 2.04929 A11 2.12713 0.00000 -0.00003 -0.00001 -0.00004 2.12709 A12 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10670 A13 2.10583 0.00000 0.00003 0.00001 0.00005 2.10588 A14 2.14832 -0.00000 0.00005 -0.00002 0.00003 2.14835 A15 2.07206 0.00000 0.00000 0.00000 0.00000 2.07207 A16 2.06231 0.00000 -0.00005 0.00002 -0.00003 2.06228 A17 1.90971 -0.00000 0.00003 0.00000 0.00003 1.90975 A18 1.92173 0.00001 -0.00002 0.00004 0.00003 1.92175 A19 1.91426 -0.00000 0.00003 -0.00000 0.00003 1.91429 A20 1.95537 -0.00000 -0.00002 -0.00003 -0.00004 1.95532 A21 1.87036 0.00000 -0.00002 0.00001 -0.00001 1.87035 A22 1.89143 -0.00000 -0.00001 -0.00002 -0.00004 1.89139 A23 2.16563 0.00001 0.00000 0.00002 0.00002 2.16565 A24 1.94622 -0.00001 0.00000 -0.00002 -0.00002 1.94620 A25 2.17129 -0.00000 -0.00000 0.00000 -0.00000 2.17128 A26 2.02536 -0.00000 0.00001 -0.00001 -0.00000 2.02535 A27 1.87555 -0.00000 0.00001 -0.00003 -0.00002 1.87552 A28 1.89093 -0.00000 0.00002 -0.00003 -0.00001 1.89092 A29 1.89270 -0.00000 0.00001 -0.00003 -0.00002 1.89268 A30 1.96129 0.00001 0.00001 0.00004 0.00004 1.96133 A31 1.96070 0.00000 -0.00002 0.00002 0.00000 1.96071 A32 1.88060 -0.00000 -0.00002 0.00002 0.00000 1.88061 A33 1.91282 0.00000 0.00001 0.00001 0.00001 1.91283 A34 1.93872 0.00000 -0.00001 0.00000 -0.00001 1.93872 A35 1.93735 -0.00000 -0.00000 -0.00001 -0.00001 1.93734 A36 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A37 1.89036 -0.00000 0.00000 -0.00000 0.00000 1.89036 A38 1.89306 0.00000 -0.00000 0.00000 -0.00000 1.89306 A39 1.93150 -0.00001 0.00001 -0.00003 -0.00002 1.93148 A40 1.92530 0.00001 -0.00001 0.00005 0.00004 1.92534 A41 1.91279 -0.00000 0.00001 -0.00002 -0.00000 1.91278 A42 1.86828 -0.00000 -0.00001 -0.00000 -0.00001 1.86827 A43 1.91751 0.00000 0.00002 -0.00001 0.00001 1.91752 A44 1.90794 -0.00000 -0.00002 0.00001 -0.00001 1.90793 A45 2.11270 -0.00001 -0.00000 -0.00001 -0.00002 2.11268 A46 2.09222 0.00001 0.00001 0.00002 0.00003 2.09225 A47 2.07808 -0.00000 -0.00000 -0.00001 -0.00001 2.07807 A48 2.10981 0.00000 0.00001 0.00001 0.00002 2.10983 A49 2.08121 -0.00001 -0.00002 -0.00002 -0.00004 2.08117 A50 2.09211 0.00000 0.00001 0.00001 0.00003 2.09213 A51 2.10046 0.00000 -0.00000 0.00000 0.00000 2.10046 A52 2.09308 -0.00000 -0.00000 -0.00001 -0.00001 2.09307 A53 2.08964 0.00000 0.00000 0.00001 0.00001 2.08965 A54 2.06236 0.00000 -0.00000 0.00000 -0.00000 2.06236 A55 2.13157 0.00000 0.00001 0.00002 0.00003 2.13160 A56 2.08925 -0.00001 -0.00001 -0.00002 -0.00003 2.08922 A57 2.13745 -0.00000 0.00001 -0.00001 -0.00000 2.13745 A58 2.07349 0.00000 -0.00000 0.00000 0.00000 2.07349 A59 2.07224 0.00000 -0.00000 0.00000 -0.00000 2.07224 A60 2.07819 -0.00000 -0.00001 0.00000 -0.00000 2.07819 A61 2.11824 0.00000 0.00001 0.00001 0.00003 2.11826 A62 2.08672 -0.00000 -0.00001 -0.00002 -0.00002 2.08670 A63 2.05158 0.00000 0.00000 0.00000 0.00001 2.05159 A64 2.05384 -0.00000 0.00000 -0.00000 0.00000 2.05384 A65 2.17776 -0.00000 -0.00000 -0.00000 -0.00001 2.17776 D1 0.72336 0.00001 0.00051 0.00004 0.00054 0.72390 D2 -2.88035 -0.00000 -0.00037 -0.00018 -0.00055 -2.88090 D3 2.86376 0.00000 0.00051 -0.00002 0.00049 2.86425 D4 -0.73996 -0.00001 -0.00036 -0.00024 -0.00060 -0.74056 D5 -1.31419 0.00000 0.00053 0.00001 0.00054 -1.31365 D6 1.36528 -0.00000 -0.00034 -0.00021 -0.00055 1.36473 D7 -0.81209 -0.00000 0.00009 -0.00001 0.00008 -0.81202 D8 -2.96844 0.00000 0.00010 -0.00001 0.00009 -2.96835 D9 1.23488 -0.00000 0.00011 -0.00001 0.00010 1.23498 D10 -2.93645 -0.00000 0.00009 0.00000 0.00010 -2.93635 D11 1.19039 0.00000 0.00011 0.00001 0.00011 1.19050 D12 -0.88947 -0.00000 0.00011 0.00001 0.00012 -0.88935 D13 1.27480 0.00000 0.00009 0.00004 0.00013 1.27493 D14 -0.88155 0.00000 0.00010 0.00005 0.00015 -0.88140 D15 -2.96141 0.00000 0.00010 0.00005 0.00016 -2.96125 D16 -0.69882 0.00000 0.00013 0.00020 0.00033 -0.69848 D17 2.46369 0.00000 0.00014 0.00022 0.00035 2.46404 D18 1.38813 0.00000 0.00013 0.00017 0.00030 1.38843 D19 -1.73255 0.00000 0.00013 0.00018 0.00032 -1.73223 D20 -2.83588 -0.00000 0.00011 0.00014 0.00025 -2.83563 D21 0.32662 -0.00000 0.00012 0.00016 0.00027 0.32689 D22 -0.21535 -0.00001 -0.00088 -0.00004 -0.00092 -0.21627 D23 2.94173 0.00000 -0.00074 0.00002 -0.00072 2.94101 D24 -2.91187 -0.00000 -0.00004 0.00017 0.00013 -2.91174 D25 0.24522 0.00001 0.00010 0.00022 0.00033 0.24555 D26 -0.19238 0.00000 0.00062 0.00000 0.00062 -0.19176 D27 2.93391 -0.00001 0.00048 -0.00005 0.00043 2.93434 D28 -0.00831 0.00000 -0.00001 0.00002 0.00001 -0.00830 D29 -3.11568 -0.00000 0.00001 -0.00002 -0.00001 -3.11569 D30 0.54021 -0.00000 -0.00033 -0.00002 -0.00035 0.53986 D31 2.67658 0.00000 -0.00034 0.00002 -0.00032 2.67626 D32 -1.53418 -0.00000 -0.00038 -0.00002 -0.00040 -1.53458 D33 -2.63542 0.00000 -0.00036 0.00003 -0.00033 -2.63574 D34 -0.49904 0.00001 -0.00037 0.00007 -0.00030 -0.49935 D35 1.57338 0.00000 -0.00040 0.00003 -0.00038 1.57300 D36 2.18908 -0.00000 0.00019 -0.00030 -0.00011 2.18897 D37 -2.02985 -0.00000 0.00017 -0.00029 -0.00012 -2.02996 D38 0.07169 0.00000 0.00015 -0.00026 -0.00011 0.07158 D39 -0.91999 -0.00000 0.00021 -0.00034 -0.00013 -0.92013 D40 1.14426 -0.00000 0.00020 -0.00033 -0.00014 1.14412 D41 -3.03739 -0.00000 0.00018 -0.00030 -0.00013 -3.03752 D42 0.71617 -0.00000 0.00006 -0.00019 -0.00013 0.71604 D43 -2.43595 -0.00000 0.00005 -0.00022 -0.00017 -2.43612 D44 -1.41335 -0.00000 0.00004 -0.00020 -0.00016 -1.41351 D45 1.71772 -0.00000 0.00003 -0.00023 -0.00020 1.71752 D46 2.80991 0.00000 0.00008 -0.00018 -0.00009 2.80981 D47 -0.34221 0.00000 0.00007 -0.00021 -0.00014 -0.34235 D48 -3.12636 0.00000 -0.00003 0.00004 0.00001 -3.12635 D49 0.00467 -0.00000 -0.00004 0.00000 -0.00004 0.00464 D50 -3.12564 0.00000 0.00035 0.00003 0.00038 -3.12527 D51 -1.00252 0.00000 0.00038 0.00004 0.00042 -1.00210 D52 1.03410 0.00000 0.00037 0.00003 0.00040 1.03450 D53 3.14008 -0.00000 0.00004 -0.00004 0.00000 3.14008 D54 -1.05506 0.00000 0.00004 -0.00004 0.00001 -1.05505 D55 1.05275 0.00000 0.00003 -0.00004 -0.00001 1.05275 D56 1.06152 0.00000 0.00001 -0.00001 -0.00000 1.06152 D57 -3.13362 0.00000 0.00001 -0.00000 0.00000 -3.13362 D58 -1.02581 0.00000 -0.00000 -0.00001 -0.00001 -1.02582 D59 -1.06271 -0.00000 0.00004 -0.00008 -0.00004 -1.06275 D60 1.02534 -0.00000 0.00004 -0.00008 -0.00004 1.02530 D61 3.13315 -0.00000 0.00003 -0.00008 -0.00005 3.13310 D62 -3.12081 0.00000 0.00000 0.00002 0.00003 -3.12078 D63 0.03232 0.00000 0.00001 0.00001 0.00002 0.03235 D64 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00005 D65 -3.13001 0.00000 0.00000 -0.00000 0.00000 -3.13001 D66 3.11781 -0.00000 -0.00001 -0.00002 -0.00003 3.11778 D67 -0.01436 -0.00000 -0.00002 -0.00003 -0.00005 -0.01441 D68 -0.00329 -0.00000 -0.00000 -0.00000 -0.00001 -0.00330 D69 -3.13546 -0.00000 -0.00001 -0.00002 -0.00003 -3.13549 D70 0.00242 -0.00000 0.00000 -0.00001 -0.00000 0.00242 D71 -3.13666 -0.00000 -0.00000 -0.00001 -0.00002 -3.13668 D72 3.13240 -0.00000 -0.00000 0.00000 -0.00000 3.13240 D73 -0.00668 -0.00000 -0.00001 -0.00001 -0.00001 -0.00669 D74 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D75 -3.13872 0.00000 0.00001 0.00002 0.00003 -3.13869 D76 3.13755 0.00000 0.00001 0.00001 0.00002 3.13757 D77 0.00037 0.00000 0.00001 0.00003 0.00004 0.00041 D78 -0.00183 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D79 -3.13854 0.00000 -0.00000 0.00000 -0.00000 -3.13854 D80 3.13546 -0.00000 -0.00001 -0.00002 -0.00003 3.13543 D81 -0.00125 -0.00000 -0.00001 -0.00002 -0.00003 -0.00127 D82 0.00427 -0.00000 0.00001 -0.00000 0.00000 0.00428 D83 3.13662 0.00000 0.00001 0.00001 0.00003 3.13664 D84 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D85 -0.00986 0.00000 0.00001 0.00001 0.00002 -0.00983 D86 -0.01648 0.00000 0.00008 0.00007 0.00015 -0.01633 D87 3.12683 0.00000 0.00004 0.00006 0.00010 3.12693 D88 3.12982 0.00000 0.00008 0.00007 0.00015 3.12997 D89 -0.01007 0.00000 0.00004 0.00006 0.00010 -0.00997 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.039477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099265 -0.184089 0.116758 2 7 0 0.182060 -0.427188 1.550113 3 6 0 1.252203 -0.036569 2.331525 4 7 0 2.435197 0.391291 1.658775 5 6 0 2.569705 0.213681 0.398599 6 6 0 1.499962 -0.468060 -0.472771 7 6 0 1.562255 -0.003121 -1.922508 8 8 0 1.074321 1.032147 -2.326269 9 8 0 2.234672 -0.875328 -2.690822 10 6 0 2.370941 -0.517528 -4.093538 11 6 0 3.133027 -1.636046 -4.776274 12 1 0 3.254570 -1.402222 -5.839254 13 1 0 4.127358 -1.760974 -4.335897 14 1 0 2.594981 -2.585463 -4.692394 15 1 0 1.369894 -0.379523 -4.512410 16 1 0 2.894278 0.441503 -4.156941 17 1 0 1.700261 -1.547033 -0.446614 18 6 0 3.848381 0.650927 -0.260187 19 1 0 4.302919 -0.180365 -0.813226 20 1 0 3.649227 1.449540 -0.986175 21 1 0 4.543504 1.016576 0.496847 22 8 0 1.205473 -0.067650 3.546060 23 1 0 -0.685797 -0.516060 2.065043 24 6 0 -0.978561 -1.052504 -0.516256 25 6 0 -1.160425 -2.385385 -0.117861 26 6 0 -2.133569 -3.186143 -0.717950 27 6 0 -2.942239 -2.672359 -1.729660 28 6 0 -2.750304 -1.348298 -2.115911 29 6 0 -1.788244 -0.529929 -1.528418 30 1 0 -1.676145 0.492587 -1.868929 31 7 0 -3.601142 -0.788897 -3.182767 32 8 0 -4.435210 -1.534473 -3.695220 33 8 0 -3.424615 0.386949 -3.496595 34 1 0 -3.707493 -3.266742 -2.213019 35 1 0 -2.264011 -4.214344 -0.394300 36 1 0 -0.540074 -2.791249 0.676010 37 1 0 -0.134265 0.867997 -0.098878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456179 0.000000 3 C 2.501244 1.381446 0.000000 4 N 2.857526 2.399654 1.426580 0.000000 5 C 2.518080 2.727186 2.352581 1.279720 0.000000 6 C 1.546006 2.414662 2.848095 2.481257 1.538963 7 C 2.516286 3.760833 4.265448 3.707179 2.539586 8 O 2.897990 4.236995 4.782138 4.259490 3.214182 9 O 3.594479 4.732819 5.185820 4.534703 3.292827 10 C 4.795653 6.053937 6.539444 5.824019 4.555598 11 C 5.937478 7.084681 7.524402 6.782840 5.524322 12 H 6.849370 8.061870 8.522682 7.752967 6.480046 13 H 6.207917 7.210372 7.462881 6.590277 5.361063 14 H 5.926477 7.032014 7.591794 7.015977 5.809824 15 H 4.804361 6.177978 6.853533 6.309719 5.090133 16 H 5.144702 6.378182 6.710078 5.834023 4.572766 17 H 2.176739 2.746981 3.193792 2.954639 2.137856 18 C 3.859431 4.228643 3.732259 2.397273 1.503395 19 H 4.305298 4.756866 4.383720 3.150551 2.151238 20 H 4.060472 4.687868 4.354466 3.096696 2.147165 21 H 4.619234 4.713386 3.912520 2.487171 2.133114 22 O 3.605187 2.271662 1.215832 2.298846 3.441916 23 H 2.126580 1.013029 2.014142 3.275506 3.729322 24 C 1.522025 2.451110 3.757431 4.297563 3.876902 25 C 2.547071 2.901541 4.163796 4.877998 4.575559 26 C 3.833355 4.256534 5.539185 6.270604 5.909845 27 C 4.341831 5.055586 6.405775 7.055796 6.575731 28 C 3.802662 4.784029 6.125388 6.645588 6.088106 29 C 2.527627 3.656502 4.938307 5.370689 4.822662 30 H 2.748258 3.998594 5.147722 5.418311 4.821484 31 N 4.994564 6.069894 7.384333 7.827565 7.204908 32 O 6.075868 7.075223 8.420928 8.920556 8.299652 33 O 5.079383 6.256211 7.484582 7.804822 7.150833 34 H 5.424207 6.111698 7.462271 8.130476 7.637873 35 H 4.699916 4.909843 6.103088 6.892716 6.603098 36 H 2.742043 2.621891 3.679843 4.466164 4.333276 37 H 1.099054 2.120550 2.940644 3.149401 2.826140 6 7 8 9 10 6 C 0.000000 7 C 1.523741 0.000000 8 O 2.422239 1.213623 0.000000 9 O 2.371796 1.342832 2.262249 0.000000 10 C 3.724380 2.373175 2.684391 1.454029 0.000000 11 C 4.748813 3.643865 4.166539 2.394753 1.515911 12 H 5.722801 4.490247 4.797989 3.351184 2.147325 13 H 4.847533 3.936273 4.600126 2.659492 2.165617 14 H 4.846409 3.925211 4.582363 2.657193 2.164527 15 H 4.042702 2.624172 2.619043 2.076498 1.093890 16 H 4.042836 2.639065 2.648105 2.078131 1.094369 17 H 1.097719 2.140321 3.252241 2.402760 3.848344 18 C 2.610056 2.901286 3.479861 3.292643 4.271147 19 H 2.838177 2.961953 3.766076 2.878539 3.821867 20 H 2.925767 2.709686 2.932612 3.211199 3.893467 21 H 3.522421 3.972518 4.472745 4.367063 5.305199 22 O 4.049452 5.480574 5.975869 6.372621 7.741071 23 H 3.349678 4.606235 4.977809 5.592536 6.875447 24 C 2.546869 3.087798 3.440384 3.883941 4.929738 25 C 3.298448 4.042885 4.642271 4.519633 5.636084 26 C 4.544297 5.024112 5.538160 5.321055 6.229503 27 C 5.115844 5.239513 5.496551 5.563593 6.201702 28 C 4.641065 4.521623 4.509826 5.040259 5.552327 29 C 3.454058 3.414481 3.357221 4.201707 4.886596 30 H 3.599966 3.276558 2.839956 4.223883 4.727380 31 N 5.785178 5.372743 5.090162 5.857150 6.047225 32 O 6.837227 6.438721 6.230289 6.777213 6.893223 33 O 5.841746 5.243927 4.693226 5.854070 5.896006 34 H 6.162684 6.205310 6.431098 6.423121 6.931226 35 H 5.311148 5.891531 6.511730 6.054849 6.988104 36 H 3.298280 4.352671 5.122334 4.765032 6.032612 37 H 2.143721 2.638684 2.539469 3.920360 4.914576 11 12 13 14 15 11 C 0.000000 12 H 1.095159 0.000000 13 H 1.094638 1.774978 0.000000 14 H 1.094496 1.774939 1.776246 0.000000 15 H 2.181080 2.521593 3.089202 2.529704 0.000000 16 H 2.181006 2.521768 2.530498 3.088497 1.767538 17 H 4.561436 5.614037 4.589454 4.461559 4.242985 18 C 5.112437 5.974447 4.744102 5.629359 5.028531 19 H 4.381027 5.277587 3.865017 4.873345 4.725068 20 H 4.914484 5.642755 4.664402 5.579314 4.579866 21 H 6.068908 6.903485 5.589577 6.610570 6.092089 22 O 8.685423 9.698660 8.574964 8.725952 8.066179 23 H 7.914632 8.876355 8.104832 7.791590 6.892561 24 C 5.949238 6.809994 6.415762 5.706163 4.683737 25 C 6.379345 7.293362 6.792817 5.921947 5.453261 26 C 6.827139 7.644748 7.370200 6.206142 5.877865 27 C 6.874930 7.543372 7.589618 6.280617 5.620969 28 C 6.463274 7.065742 7.238845 6.061428 4.863925 29 C 5.999248 6.691352 6.662715 5.783479 4.347490 30 H 6.009315 6.608005 6.696650 5.974016 4.126369 31 N 6.971798 7.377932 7.874285 6.625600 5.162048 32 O 7.645731 7.984178 8.589490 7.177919 5.975027 33 O 6.980885 7.300732 7.896220 6.819142 4.960512 34 H 7.484795 8.068230 8.255837 6.806807 6.277188 35 H 7.414670 8.246835 7.899671 6.688547 6.698503 36 H 6.674846 7.666641 6.925720 6.220183 6.031924 37 H 6.230848 7.042018 6.559364 6.362040 4.826808 16 17 18 19 20 16 H 0.000000 17 H 4.375669 0.000000 18 C 4.017320 3.078993 0.000000 19 H 3.681225 2.962434 1.097043 0.000000 20 H 3.411721 3.615114 1.097499 1.764601 0.000000 21 H 4.970753 3.942872 1.090869 1.790765 1.785089 22 O 7.902374 4.286588 4.689225 5.348856 5.367956 23 H 7.242026 3.614498 5.227554 5.769264 5.653844 24 C 5.521370 2.724976 5.125096 5.361236 5.281806 25 C 6.383265 2.999073 5.858974 5.932434 6.212357 26 C 7.089832 4.178344 7.121543 7.104376 7.416349 27 C 7.046472 4.946249 7.701695 7.716360 7.809626 28 C 6.263425 4.757476 7.140256 7.266981 7.075182 29 C 5.456998 3.791368 5.896980 6.142961 5.811921 30 H 5.111396 4.193226 5.756171 6.108730 5.482208 31 N 6.682319 6.013833 8.130803 8.274009 7.899587 32 O 7.605200 6.942449 9.230021 9.300237 9.033348 33 O 6.353537 6.269531 7.964953 8.199823 7.580933 34 H 7.817499 5.943181 8.732292 8.697808 8.824387 35 H 7.902045 4.778361 7.813461 7.718358 8.209524 36 H 6.752990 2.797760 5.655402 5.699923 6.188489 37 H 5.081520 3.052667 3.991818 4.614972 3.929415 21 22 23 24 25 21 H 0.000000 22 O 4.649269 0.000000 23 H 5.670432 2.443642 0.000000 24 C 5.983366 4.716180 2.652656 0.000000 25 C 6.669783 4.938997 2.912854 1.402985 0.000000 26 C 7.982598 6.249479 4.119519 2.434572 1.395826 27 C 8.637241 7.198698 4.913342 2.819985 2.419734 28 C 8.100541 7.024682 4.736579 2.405299 2.755988 29 C 6.825277 5.909854 3.758795 1.397549 2.413824 30 H 6.674990 6.159521 4.180226 2.168791 3.408068 31 N 9.117815 8.300655 6.009425 3.749361 4.230784 32 O 10.232232 9.295429 6.948085 4.720861 4.923999 33 O 8.935039 8.440578 6.264851 4.115534 4.922219 34 H 9.683447 8.218177 5.915971 3.902426 3.413801 35 H 8.631276 6.690204 4.713431 3.415332 2.153929 36 H 6.354084 4.324594 2.669668 2.153370 1.086182 37 H 4.717890 3.994484 2.627233 2.139009 3.411431 26 27 28 29 30 26 C 0.000000 27 C 1.393369 0.000000 28 C 2.390048 1.392540 0.000000 29 C 2.798496 2.441764 1.392995 0.000000 30 H 3.881629 3.411638 2.145618 1.083537 0.000000 31 N 3.738434 2.468422 1.474801 2.467901 2.659697 32 O 4.109708 2.717936 2.316848 3.565188 3.880302 33 O 4.706873 3.565686 2.317772 2.718840 2.391151 34 H 2.172318 1.082839 2.146175 3.412088 4.286878 35 H 1.085800 2.149627 3.378556 3.884262 4.967425 36 H 2.153670 3.401733 3.842141 3.395733 4.307081 37 H 4.562512 4.803987 3.977945 2.594885 2.377269 31 32 33 34 35 31 N 0.000000 32 O 1.230512 0.000000 33 O 1.229741 2.180050 0.000000 34 H 2.662975 2.393166 3.882917 0.000000 35 H 4.614885 4.774085 5.669492 2.507854 0.000000 36 H 5.316928 5.988257 5.985996 4.313367 2.478452 37 H 4.926957 6.099480 4.754186 5.859489 5.518449 36 37 36 H 0.000000 37 H 3.762341 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.766076 -1.084959 -0.392316 2 7 0 -1.496836 -2.296923 -0.049399 3 6 0 -2.869420 -2.416626 -0.149779 4 7 0 -3.620097 -1.220391 -0.351357 5 6 0 -3.066143 -0.073544 -0.226614 6 6 0 -1.585519 0.107696 0.151948 7 6 0 -1.016749 1.418760 -0.376630 8 8 0 -0.632095 1.582988 -1.515907 9 8 0 -1.007644 2.369386 0.571750 10 6 0 -0.500992 3.670643 0.166490 11 6 0 -0.556012 4.578080 1.379551 12 1 0 -0.179261 5.571185 1.112765 13 1 0 -1.582496 4.686324 1.744032 14 1 0 0.060850 4.183406 2.192961 15 1 0 0.517555 3.541190 -0.210866 16 1 0 -1.117817 4.040813 -0.658219 17 1 0 -1.531108 0.124022 1.248196 18 6 0 -3.906109 1.158889 -0.415721 19 1 0 -3.830416 1.816949 0.458768 20 1 0 -3.551507 1.732483 -1.281604 21 1 0 -4.946439 0.871734 -0.574625 22 8 0 -3.428726 -3.492003 -0.054971 23 1 0 -1.005906 -3.180275 -0.119421 24 6 0 0.643284 -1.124431 0.181012 25 6 0 0.888248 -1.635045 1.464614 26 6 0 2.178600 -1.646932 1.996760 27 6 0 3.249174 -1.146481 1.258588 28 6 0 2.991633 -0.641841 -0.013488 29 6 0 1.713014 -0.623596 -0.565972 30 1 0 1.565481 -0.215393 -1.558774 31 7 0 4.115114 -0.112161 -0.808642 32 8 0 5.233055 -0.127321 -0.294699 33 8 0 3.866757 0.313782 -1.935209 34 1 0 4.261878 -1.143917 1.641946 35 1 0 2.351168 -2.050028 2.990086 36 1 0 0.060691 -2.034979 2.043401 37 1 0 -0.692304 -0.955530 -1.481227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448442 0.2026587 0.1482099 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3755485607 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000041 -0.000013 0.000043 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) = -1082.82080925 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0091 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 0.000014643 0.000009411 0.000018126 2 7 -0.000003071 -0.000020079 -0.000015122 3 6 0.000001356 0.000007305 0.000009419 4 7 0.000000289 -0.000000210 0.000003317 5 6 0.000005945 -0.000004399 -0.000005910 6 6 -0.000013736 -0.000001063 0.000007024 7 6 0.000011435 -0.000006468 -0.000010872 8 8 -0.000002232 0.000001952 -0.000000712 9 8 -0.000007247 -0.000001598 0.000041782 10 6 0.000001540 0.000012127 -0.000048516 11 6 0.000000201 0.000001260 0.000005357 12 1 0.000000098 -0.000000829 0.000000733 13 1 -0.000001327 0.000000100 -0.000001899 14 1 0.000000731 0.000002581 -0.000000319 15 1 0.000003770 -0.000000855 0.000005768 16 1 -0.000001126 -0.000004033 0.000004652 17 1 -0.000002331 0.000001128 0.000000340 18 6 -0.000002404 0.000006296 -0.000001707 19 1 -0.000000617 0.000000154 0.000003499 20 1 0.000002375 -0.000001709 0.000000017 21 1 -0.000002490 -0.000000269 -0.000000194 22 8 0.000003149 -0.000002710 -0.000006884 23 1 -0.000001611 0.000008318 0.000002580 24 6 -0.000006994 -0.000001123 -0.000009716 25 6 -0.000003454 -0.000001854 -0.000000968 26 6 -0.000002074 0.000004534 -0.000004058 27 6 0.000007467 -0.000008349 0.000008522 28 6 -0.000009796 0.000007378 -0.000015513 29 6 0.000005768 -0.000003518 0.000005662 30 1 -0.000000461 -0.000002406 0.000001043 31 7 -0.000001952 -0.000002848 0.000011260 32 8 0.000005777 0.000003833 -0.000000521 33 8 0.000000396 -0.000004582 -0.000002158 34 1 0.000001082 0.000002288 0.000000425 35 1 0.000001148 0.000001644 -0.000000393 36 1 -0.000000148 0.000001258 -0.000000761 37 1 -0.000004097 -0.000002664 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048516 RMS 0.000008412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035524 RMS 0.000003670 Search for a local minimum. Step number 20 out of a maximum of 202 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.19D-08 DEPred=-2.04D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.49D-03 DXMaxT set to 1.01D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00190 0.00218 0.00308 0.00325 0.00435 Eigenvalues --- 0.00541 0.00596 0.00642 0.01466 0.01885 Eigenvalues --- 0.01930 0.02123 0.02164 0.02185 0.02783 Eigenvalues --- 0.02801 0.02818 0.02837 0.02843 0.02850 Eigenvalues --- 0.02856 0.04089 0.04516 0.04702 0.05248 Eigenvalues --- 0.05336 0.05384 0.05477 0.05582 0.05650 Eigenvalues --- 0.06303 0.06646 0.06828 0.07268 0.07374 Eigenvalues --- 0.11143 0.11672 0.13026 0.13643 0.14809 Eigenvalues --- 0.15529 0.15956 0.15962 0.15995 0.16000 Eigenvalues --- 0.16001 0.16008 0.16036 0.16048 0.16221 Eigenvalues --- 0.16389 0.19163 0.20521 0.21930 0.22015 Eigenvalues --- 0.23172 0.23388 0.23516 0.24718 0.24945 Eigenvalues --- 0.24999 0.25022 0.25039 0.25180 0.25771 Eigenvalues --- 0.26104 0.27350 0.28822 0.29558 0.30050 Eigenvalues --- 0.31121 0.31207 0.31639 0.31762 0.31825 Eigenvalues --- 0.31923 0.31963 0.32046 0.32071 0.32187 Eigenvalues --- 0.32192 0.32275 0.32479 0.33267 0.33308 Eigenvalues --- 0.33352 0.33911 0.34849 0.38944 0.40185 Eigenvalues --- 0.44106 0.44797 0.50175 0.50699 0.50738 Eigenvalues --- 0.51719 0.55691 0.56229 0.56485 0.57087 Eigenvalues --- 0.75501 0.94447 0.94551 0.99834 1.03020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.95436407D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53893 -0.53893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021940 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75178 -0.00001 -0.00001 -0.00001 -0.00003 2.75175 R2 2.92153 -0.00001 -0.00001 -0.00002 -0.00003 2.92150 R3 2.87621 0.00001 -0.00000 0.00002 0.00002 2.87623 R4 2.07691 -0.00000 0.00000 -0.00000 0.00000 2.07691 R5 2.61056 0.00001 0.00004 0.00000 0.00004 2.61060 R6 1.91435 0.00000 0.00001 0.00000 0.00001 1.91436 R7 2.69584 -0.00000 -0.00008 0.00002 -0.00005 2.69579 R8 2.29759 -0.00001 -0.00000 -0.00001 -0.00001 2.29758 R9 2.41832 0.00000 -0.00000 0.00000 -0.00000 2.41832 R10 2.90822 0.00000 0.00001 -0.00000 0.00001 2.90822 R11 2.84100 -0.00000 -0.00000 -0.00000 -0.00000 2.84100 R12 2.87945 0.00000 0.00001 0.00001 0.00003 2.87948 R13 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 R14 2.29342 0.00000 0.00000 0.00000 0.00001 2.29342 R15 2.53758 -0.00001 -0.00001 -0.00002 -0.00003 2.53756 R16 2.74772 0.00004 0.00002 0.00007 0.00010 2.74781 R17 2.86466 -0.00000 -0.00001 -0.00001 -0.00002 2.86464 R18 2.06715 -0.00001 -0.00000 -0.00001 -0.00002 2.06713 R19 2.06806 -0.00000 0.00000 -0.00001 -0.00001 2.06805 R20 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 R21 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06856 R22 2.06830 -0.00000 -0.00000 -0.00000 -0.00001 2.06829 R23 2.07311 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 R24 2.07397 -0.00000 0.00000 -0.00001 -0.00000 2.07397 R25 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06144 R26 2.65126 -0.00000 0.00001 -0.00001 0.00000 2.65126 R27 2.64099 -0.00001 -0.00000 -0.00001 -0.00001 2.64098 R28 2.63773 -0.00001 -0.00001 -0.00000 -0.00002 2.63771 R29 2.05259 -0.00000 -0.00000 -0.00000 -0.00000 2.05259 R30 2.63309 -0.00001 -0.00000 -0.00001 -0.00001 2.63307 R31 2.05187 -0.00000 -0.00000 -0.00000 -0.00000 2.05186 R32 2.63152 0.00000 0.00000 0.00001 0.00001 2.63153 R33 2.04627 -0.00000 -0.00000 -0.00000 -0.00001 2.04626 R34 2.63238 0.00000 0.00001 0.00000 0.00001 2.63239 R35 2.78697 -0.00001 -0.00003 -0.00002 -0.00005 2.78692 R36 2.04759 -0.00000 -0.00000 -0.00000 -0.00001 2.04758 R37 2.32533 -0.00001 0.00000 -0.00000 -0.00000 2.32533 R38 2.32387 -0.00000 0.00000 -0.00000 0.00000 2.32388 A1 1.86834 0.00000 -0.00001 -0.00001 -0.00001 1.86832 A2 1.93306 -0.00000 0.00001 -0.00001 -0.00000 1.93306 A3 1.94445 0.00000 0.00003 0.00003 0.00006 1.94451 A4 1.95865 -0.00000 -0.00002 -0.00002 -0.00005 1.95860 A5 1.86871 0.00000 -0.00001 0.00003 0.00002 1.86873 A6 1.89032 -0.00000 -0.00000 -0.00002 -0.00002 1.89030 A7 2.15750 -0.00000 -0.00007 0.00001 -0.00007 2.15744 A8 2.05587 0.00000 -0.00007 0.00000 -0.00007 2.05581 A9 1.98332 -0.00000 -0.00008 -0.00002 -0.00010 1.98323 A10 2.04929 0.00000 0.00002 -0.00000 0.00002 2.04930 A11 2.12709 0.00000 -0.00002 0.00001 -0.00002 2.12708 A12 2.10670 -0.00000 0.00000 -0.00001 -0.00000 2.10670 A13 2.10588 -0.00000 0.00003 -0.00001 0.00001 2.10590 A14 2.14835 -0.00000 0.00002 -0.00002 -0.00000 2.14835 A15 2.07207 -0.00000 0.00000 -0.00001 -0.00001 2.07206 A16 2.06228 0.00000 -0.00002 0.00003 0.00001 2.06229 A17 1.90975 0.00000 0.00002 -0.00000 0.00002 1.90976 A18 1.92175 0.00001 0.00001 0.00003 0.00004 1.92180 A19 1.91429 -0.00000 0.00002 -0.00002 -0.00000 1.91428 A20 1.95532 -0.00001 -0.00002 -0.00001 -0.00003 1.95529 A21 1.87035 0.00000 -0.00001 0.00000 -0.00000 1.87035 A22 1.89139 -0.00000 -0.00002 -0.00000 -0.00002 1.89137 A23 2.16565 0.00000 0.00001 -0.00000 0.00001 2.16565 A24 1.94620 -0.00000 -0.00001 -0.00001 -0.00002 1.94619 A25 2.17128 0.00000 -0.00000 0.00001 0.00001 2.17129 A26 2.02535 0.00000 -0.00000 -0.00000 -0.00000 2.02535 A27 1.87552 -0.00000 -0.00001 -0.00001 -0.00003 1.87550 A28 1.89092 -0.00000 -0.00000 -0.00002 -0.00003 1.89090 A29 1.89268 -0.00000 -0.00001 -0.00003 -0.00004 1.89264 A30 1.96133 0.00000 0.00002 0.00002 0.00004 1.96138 A31 1.96071 0.00000 0.00000 0.00002 0.00002 1.96073 A32 1.88061 0.00000 0.00000 0.00002 0.00003 1.88063 A33 1.91283 0.00000 0.00001 0.00000 0.00001 1.91284 A34 1.93872 0.00000 -0.00000 0.00001 0.00001 1.93873 A35 1.93734 -0.00000 -0.00000 -0.00001 -0.00001 1.93733 A36 1.89024 -0.00000 -0.00000 -0.00000 -0.00000 1.89024 A37 1.89036 -0.00000 0.00000 -0.00001 -0.00001 1.89035 A38 1.89306 -0.00000 -0.00000 0.00000 0.00000 1.89306 A39 1.93148 -0.00000 -0.00001 -0.00001 -0.00002 1.93146 A40 1.92534 0.00000 0.00002 0.00003 0.00005 1.92539 A41 1.91278 -0.00000 -0.00000 -0.00002 -0.00002 1.91276 A42 1.86827 0.00000 -0.00001 0.00001 0.00000 1.86828 A43 1.91752 0.00000 0.00000 -0.00001 -0.00001 1.91751 A44 1.90793 -0.00000 -0.00000 0.00001 0.00000 1.90793 A45 2.11268 -0.00000 -0.00001 -0.00001 -0.00002 2.11266 A46 2.09225 0.00000 0.00002 0.00001 0.00003 2.09228 A47 2.07807 0.00000 -0.00001 0.00000 -0.00000 2.07806 A48 2.10983 0.00000 0.00001 -0.00000 0.00001 2.10984 A49 2.08117 -0.00000 -0.00002 -0.00000 -0.00002 2.08114 A50 2.09213 0.00000 0.00001 0.00000 0.00002 2.09215 A51 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A52 2.09307 -0.00000 -0.00001 -0.00000 -0.00001 2.09306 A53 2.08965 0.00000 0.00001 0.00000 0.00001 2.08965 A54 2.06236 0.00000 -0.00000 0.00001 0.00001 2.06237 A55 2.13160 0.00000 0.00002 -0.00000 0.00002 2.13161 A56 2.08922 -0.00000 -0.00002 -0.00001 -0.00002 2.08920 A57 2.13745 -0.00000 -0.00000 -0.00001 -0.00001 2.13743 A58 2.07349 0.00000 0.00000 0.00001 0.00001 2.07349 A59 2.07224 0.00000 -0.00000 0.00001 0.00001 2.07225 A60 2.07819 0.00000 -0.00000 0.00001 0.00000 2.07819 A61 2.11826 -0.00000 0.00001 -0.00001 0.00001 2.11827 A62 2.08670 -0.00000 -0.00001 -0.00000 -0.00001 2.08668 A63 2.05159 0.00000 0.00000 0.00000 0.00000 2.05159 A64 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A65 2.17776 -0.00000 -0.00000 -0.00001 -0.00001 2.17775 D1 0.72390 0.00000 0.00029 -0.00005 0.00024 0.72414 D2 -2.88090 -0.00000 -0.00030 -0.00007 -0.00037 -2.88127 D3 2.86425 0.00000 0.00026 -0.00009 0.00017 2.86442 D4 -0.74056 -0.00000 -0.00032 -0.00011 -0.00043 -0.74099 D5 -1.31365 -0.00000 0.00029 -0.00010 0.00019 -1.31346 D6 1.36473 -0.00000 -0.00030 -0.00012 -0.00042 1.36431 D7 -0.81202 -0.00000 0.00004 -0.00006 -0.00001 -0.81203 D8 -2.96835 -0.00000 0.00005 -0.00006 -0.00001 -2.96836 D9 1.23498 -0.00000 0.00006 -0.00006 -0.00001 1.23497 D10 -2.93635 -0.00000 0.00005 -0.00003 0.00002 -2.93633 D11 1.19050 0.00000 0.00006 -0.00003 0.00002 1.19052 D12 -0.88935 -0.00000 0.00007 -0.00003 0.00003 -0.88932 D13 1.27493 0.00000 0.00007 -0.00001 0.00006 1.27500 D14 -0.88140 0.00000 0.00008 -0.00001 0.00006 -0.88134 D15 -2.96125 0.00000 0.00008 -0.00001 0.00007 -2.96118 D16 -0.69848 0.00000 0.00018 0.00008 0.00026 -0.69822 D17 2.46404 0.00000 0.00019 0.00008 0.00027 2.46431 D18 1.38843 0.00000 0.00016 0.00005 0.00021 1.38864 D19 -1.73223 0.00000 0.00017 0.00005 0.00022 -1.73201 D20 -2.83563 -0.00000 0.00014 0.00006 0.00019 -2.83543 D21 0.32689 -0.00000 0.00015 0.00006 0.00021 0.32710 D22 -0.21627 -0.00000 -0.00049 0.00014 -0.00036 -0.21663 D23 2.94101 0.00000 -0.00039 0.00012 -0.00027 2.94074 D24 -2.91174 0.00000 0.00007 0.00015 0.00022 -2.91152 D25 0.24555 0.00000 0.00018 0.00013 0.00031 0.24586 D26 -0.19176 0.00000 0.00033 -0.00011 0.00022 -0.19154 D27 2.93434 -0.00000 0.00023 -0.00009 0.00014 2.93447 D28 -0.00830 0.00000 0.00001 0.00000 0.00001 -0.00829 D29 -3.11569 0.00000 -0.00001 -0.00002 -0.00002 -3.11572 D30 0.53986 -0.00000 -0.00019 0.00008 -0.00011 0.53975 D31 2.67626 0.00000 -0.00017 0.00011 -0.00007 2.67620 D32 -1.53458 0.00000 -0.00022 0.00010 -0.00011 -1.53470 D33 -2.63574 -0.00000 -0.00018 0.00010 -0.00008 -2.63582 D34 -0.49935 0.00000 -0.00016 0.00013 -0.00003 -0.49938 D35 1.57300 0.00000 -0.00020 0.00012 -0.00008 1.57292 D36 2.18897 -0.00000 -0.00006 -0.00020 -0.00026 2.18871 D37 -2.02996 -0.00000 -0.00006 -0.00018 -0.00025 -2.03021 D38 0.07158 0.00000 -0.00006 -0.00017 -0.00023 0.07135 D39 -0.92013 -0.00000 -0.00007 -0.00022 -0.00030 -0.92042 D40 1.14412 -0.00000 -0.00007 -0.00021 -0.00028 1.14385 D41 -3.03752 -0.00000 -0.00007 -0.00019 -0.00026 -3.03778 D42 0.71604 0.00000 -0.00007 -0.00008 -0.00015 0.71589 D43 -2.43612 0.00000 -0.00009 -0.00008 -0.00017 -2.43629 D44 -1.41351 -0.00000 -0.00008 -0.00010 -0.00018 -1.41369 D45 1.71752 -0.00000 -0.00011 -0.00010 -0.00020 1.71731 D46 2.80981 -0.00000 -0.00005 -0.00009 -0.00014 2.80967 D47 -0.34235 0.00000 -0.00007 -0.00009 -0.00017 -0.34251 D48 -3.12635 0.00000 0.00000 0.00001 0.00002 -3.12633 D49 0.00464 0.00000 -0.00002 0.00001 -0.00001 0.00463 D50 -3.12527 0.00000 0.00020 0.00010 0.00030 -3.12497 D51 -1.00210 0.00000 0.00022 0.00010 0.00032 -1.00178 D52 1.03450 0.00000 0.00022 0.00010 0.00031 1.03482 D53 3.14008 -0.00000 0.00000 -0.00003 -0.00003 3.14005 D54 -1.05505 0.00000 0.00000 -0.00003 -0.00002 -1.05508 D55 1.05275 0.00000 -0.00000 -0.00002 -0.00003 1.05272 D56 1.06152 0.00000 -0.00000 -0.00000 -0.00001 1.06151 D57 -3.13362 0.00000 0.00000 0.00000 0.00000 -3.13362 D58 -1.02582 0.00000 -0.00000 0.00001 0.00000 -1.02582 D59 -1.06275 -0.00000 -0.00002 -0.00007 -0.00009 -1.06283 D60 1.02530 -0.00000 -0.00002 -0.00006 -0.00008 1.02522 D61 3.13310 -0.00000 -0.00003 -0.00006 -0.00008 3.13302 D62 -3.12078 0.00000 0.00001 0.00001 0.00002 -3.12076 D63 0.03235 0.00000 0.00001 0.00000 0.00002 0.03236 D64 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D65 -3.13001 0.00000 0.00000 0.00000 0.00000 -3.13000 D66 3.11778 -0.00000 -0.00001 -0.00000 -0.00002 3.11776 D67 -0.01441 -0.00000 -0.00003 -0.00000 -0.00003 -0.01444 D68 -0.00330 -0.00000 -0.00000 -0.00000 -0.00001 -0.00330 D69 -3.13549 -0.00000 -0.00001 -0.00000 -0.00002 -3.13550 D70 0.00242 -0.00000 -0.00000 -0.00000 -0.00001 0.00241 D71 -3.13668 -0.00000 -0.00001 -0.00000 -0.00001 -3.13669 D72 3.13240 -0.00000 -0.00000 0.00000 -0.00000 3.13240 D73 -0.00669 -0.00000 -0.00001 0.00000 -0.00001 -0.00670 D74 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D75 -3.13869 0.00000 0.00002 0.00000 0.00002 -3.13867 D76 3.13757 -0.00000 0.00001 -0.00000 0.00001 3.13757 D77 0.00041 0.00000 0.00002 0.00000 0.00003 0.00044 D78 -0.00184 0.00000 -0.00000 0.00001 0.00000 -0.00183 D79 -3.13854 0.00000 -0.00000 0.00000 0.00000 -3.13854 D80 3.13543 -0.00000 -0.00002 -0.00000 -0.00002 3.13542 D81 -0.00127 -0.00000 -0.00001 -0.00000 -0.00002 -0.00129 D82 0.00428 -0.00000 0.00000 -0.00000 0.00000 0.00428 D83 3.13664 -0.00000 0.00001 -0.00000 0.00001 3.13665 D84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D85 -0.00983 0.00000 0.00001 -0.00000 0.00001 -0.00982 D86 -0.01633 -0.00000 0.00008 -0.00003 0.00005 -0.01627 D87 3.12693 0.00000 0.00005 0.00001 0.00007 3.12699 D88 3.12997 -0.00000 0.00008 -0.00003 0.00005 3.13002 D89 -0.00997 0.00000 0.00005 0.00001 0.00006 -0.00990 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-9.771204D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 -DE/DX = 0.0 ! ! R2 R(1,6) 1.546 -DE/DX = 0.0 ! ! R3 R(1,24) 1.522 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,23) 1.013 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4266 -DE/DX = 0.0 ! ! R8 R(3,22) 1.2158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2797 -DE/DX = 0.0 ! ! R10 R(5,6) 1.539 -DE/DX = 0.0 ! ! R11 R(5,18) 1.5034 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5237 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0977 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2136 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3428 -DE/DX = 0.0 ! ! R16 R(9,10) 1.454 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5159 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0939 -DE/DX = 0.0 ! ! R19 R(10,16) 1.0944 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0946 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,19) 1.097 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0975 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0909 -DE/DX = 0.0 ! ! R26 R(24,25) 1.403 -DE/DX = 0.0 ! ! R27 R(24,29) 1.3975 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3958 -DE/DX = 0.0 ! ! R29 R(25,36) 1.0862 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3934 -DE/DX = 0.0 ! ! R31 R(26,35) 1.0858 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3925 -DE/DX = 0.0 ! ! R33 R(27,34) 1.0828 -DE/DX = 0.0 ! ! R34 R(28,29) 1.393 -DE/DX = 0.0 ! ! R35 R(28,31) 1.4748 -DE/DX = 0.0 ! ! R36 R(29,30) 1.0835 -DE/DX = 0.0 ! ! R37 R(31,32) 1.2305 -DE/DX = 0.0 ! ! R38 R(31,33) 1.2297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.0478 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.7564 -DE/DX = 0.0 ! ! A3 A(2,1,37) 111.4085 -DE/DX = 0.0 ! ! A4 A(6,1,24) 112.2222 -DE/DX = 0.0 ! ! A5 A(6,1,37) 107.0692 -DE/DX = 0.0 ! ! A6 A(24,1,37) 108.3072 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6158 -DE/DX = 0.0 ! ! A8 A(1,2,23) 117.7929 -DE/DX = 0.0 ! ! A9 A(3,2,23) 113.6361 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4155 -DE/DX = 0.0 ! ! A11 A(2,3,22) 121.8733 -DE/DX = 0.0 ! ! A12 A(4,3,22) 120.705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6582 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.0917 -DE/DX = 0.0 ! ! A15 A(4,5,18) 118.7206 -DE/DX = 0.0 ! ! A16 A(6,5,18) 118.1598 -DE/DX = 0.0 ! ! A17 A(1,6,5) 109.4204 -DE/DX = 0.0 ! ! A18 A(1,6,7) 110.1084 -DE/DX = 0.0 ! ! A19 A(1,6,17) 109.6805 -DE/DX = 0.0 ! ! A20 A(5,6,7) 112.0318 -DE/DX = 0.0 ! ! A21 A(5,6,17) 107.1632 -DE/DX = 0.0 ! ! A22 A(7,6,17) 108.3687 -DE/DX = 0.0 ! ! A23 A(6,7,8) 124.0824 -DE/DX = 0.0 ! ! A24 A(6,7,9) 111.5093 -DE/DX = 0.0 ! ! A25 A(8,7,9) 124.4053 -DE/DX = 0.0 ! ! A26 A(7,9,10) 116.0442 -DE/DX = 0.0 ! ! A27 A(9,10,11) 107.4596 -DE/DX = 0.0 ! ! A28 A(9,10,15) 108.3419 -DE/DX = 0.0 ! ! A29 A(9,10,16) 108.4424 -DE/DX = 0.0 ! ! A30 A(11,10,15) 112.3761 -DE/DX = 0.0 ! ! A31 A(11,10,16) 112.3401 -DE/DX = 0.0 ! ! A32 A(15,10,16) 107.7509 -DE/DX = 0.0 ! ! A33 A(10,11,12) 109.597 -DE/DX = 0.0 ! ! A34 A(10,11,13) 111.0804 -DE/DX = 0.0 ! ! A35 A(10,11,14) 111.0017 -DE/DX = 0.0 ! ! A36 A(12,11,13) 108.3027 -DE/DX = 0.0 ! ! A37 A(12,11,14) 108.3095 -DE/DX = 0.0 ! ! A38 A(13,11,14) 108.4643 -DE/DX = 0.0 ! ! A39 A(5,18,19) 110.6659 -DE/DX = 0.0 ! ! A40 A(5,18,20) 110.3138 -DE/DX = 0.0 ! ! A41 A(5,18,21) 109.5944 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.0442 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.8658 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.3162 -DE/DX = 0.0 ! ! A45 A(1,24,25) 121.0476 -DE/DX = 0.0 ! ! A46 A(1,24,29) 119.8771 -DE/DX = 0.0 ! ! A47 A(25,24,29) 119.0646 -DE/DX = 0.0 ! ! A48 A(24,25,26) 120.8844 -DE/DX = 0.0 ! ! A49 A(24,25,36) 119.242 -DE/DX = 0.0 ! ! A50 A(26,25,36) 119.8703 -DE/DX = 0.0 ! ! A51 A(25,26,27) 120.3477 -DE/DX = 0.0 ! ! A52 A(25,26,35) 119.9243 -DE/DX = 0.0 ! ! A53 A(27,26,35) 119.7279 -DE/DX = 0.0 ! ! A54 A(26,27,28) 118.1645 -DE/DX = 0.0 ! ! A55 A(26,27,34) 122.1315 -DE/DX = 0.0 ! ! A56 A(28,27,34) 119.7035 -DE/DX = 0.0 ! ! A57 A(27,28,29) 122.4668 -DE/DX = 0.0 ! ! A58 A(27,28,31) 118.802 -DE/DX = 0.0 ! ! A59 A(29,28,31) 118.7306 -DE/DX = 0.0 ! ! A60 A(24,29,28) 119.0715 -DE/DX = 0.0 ! ! A61 A(24,29,30) 121.3675 -DE/DX = 0.0 ! ! A62 A(28,29,30) 119.5588 -DE/DX = 0.0 ! ! A63 A(28,31,32) 117.5473 -DE/DX = 0.0 ! ! A64 A(28,31,33) 117.6762 -DE/DX = 0.0 ! ! A65 A(32,31,33) 124.7764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 41.4766 -DE/DX = 0.0 ! ! D2 D(6,1,2,23) -165.0636 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 164.1094 -DE/DX = 0.0 ! ! D4 D(24,1,2,23) -42.4308 -DE/DX = 0.0 ! ! D5 D(37,1,2,3) -75.2667 -DE/DX = 0.0 ! ! D6 D(37,1,2,23) 78.1931 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -46.5251 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -170.0739 -DE/DX = 0.0 ! ! D9 D(2,1,6,17) 70.7593 -DE/DX = 0.0 ! ! D10 D(24,1,6,5) -168.2406 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) 68.2106 -DE/DX = 0.0 ! ! D12 D(24,1,6,17) -50.9562 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) 73.0483 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) -50.5005 -DE/DX = 0.0 ! ! D15 D(37,1,6,17) -169.6673 -DE/DX = 0.0 ! ! D16 D(2,1,24,25) -40.0202 -DE/DX = 0.0 ! ! D17 D(2,1,24,29) 141.179 -DE/DX = 0.0 ! ! D18 D(6,1,24,25) 79.5512 -DE/DX = 0.0 ! ! D19 D(6,1,24,29) -99.2496 -DE/DX = 0.0 ! ! D20 D(37,1,24,25) -162.4695 -DE/DX = 0.0 ! ! D21 D(37,1,24,29) 18.7296 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -12.3914 -DE/DX = 0.0 ! ! D23 D(1,2,3,22) 168.5075 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) -166.8302 -DE/DX = 0.0 ! ! D25 D(23,2,3,22) 14.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -10.9871 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) 168.125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.4754 -DE/DX = 0.0 ! ! D29 D(3,4,5,18) -178.5161 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 30.9318 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 153.3385 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -87.925 -DE/DX = 0.0 ! ! D33 D(18,5,6,1) -151.0171 -DE/DX = 0.0 ! ! D34 D(18,5,6,7) -28.6104 -DE/DX = 0.0 ! ! D35 D(18,5,6,17) 90.1261 -DE/DX = 0.0 ! ! D36 D(4,5,18,19) 125.4188 -DE/DX = 0.0 ! ! D37 D(4,5,18,20) -116.3083 -DE/DX = 0.0 ! ! D38 D(4,5,18,21) 4.1012 -DE/DX = 0.0 ! ! D39 D(6,5,18,19) -52.7194 -DE/DX = 0.0 ! ! D40 D(6,5,18,20) 65.5535 -DE/DX = 0.0 ! ! D41 D(6,5,18,21) -174.037 -DE/DX = 0.0 ! ! D42 D(1,6,7,8) 41.0262 -DE/DX = 0.0 ! ! D43 D(1,6,7,9) -139.5792 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -80.9881 -DE/DX = 0.0 ! ! D45 D(5,6,7,9) 98.4066 -DE/DX = 0.0 ! ! D46 D(17,6,7,8) 160.9903 -DE/DX = 0.0 ! ! D47 D(17,6,7,9) -19.615 -DE/DX = 0.0 ! ! D48 D(6,7,9,10) -179.1266 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 0.2657 -DE/DX = 0.0 ! ! D50 D(7,9,10,11) -179.0645 -DE/DX = 0.0 ! ! D51 D(7,9,10,15) -57.4162 -DE/DX = 0.0 ! ! D52 D(7,9,10,16) 59.2726 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 179.9135 -DE/DX = 0.0 ! ! D54 D(9,10,11,13) -60.4501 -DE/DX = 0.0 ! ! D55 D(9,10,11,14) 60.318 -DE/DX = 0.0 ! ! D56 D(15,10,11,12) 60.8203 -DE/DX = 0.0 ! ! D57 D(15,10,11,13) -179.5433 -DE/DX = 0.0 ! ! D58 D(15,10,11,14) -58.7751 -DE/DX = 0.0 ! ! D59 D(16,10,11,12) -60.8909 -DE/DX = 0.0 ! ! D60 D(16,10,11,13) 58.7455 -DE/DX = 0.0 ! ! D61 D(16,10,11,14) 179.5136 -DE/DX = 0.0 ! ! D62 D(1,24,25,26) -178.8077 -DE/DX = 0.0 ! ! D63 D(1,24,25,36) 1.8532 -DE/DX = 0.0 ! ! D64 D(29,24,25,26) 0.0027 -DE/DX = 0.0 ! ! D65 D(29,24,25,36) -179.3363 -DE/DX = 0.0 ! ! D66 D(1,24,29,28) 178.6358 -DE/DX = 0.0 ! ! D67 D(1,24,29,30) -0.8255 -DE/DX = 0.0 ! ! D68 D(25,24,29,28) -0.1888 -DE/DX = 0.0 ! ! D69 D(25,24,29,30) -179.6501 -DE/DX = 0.0 ! ! D70 D(24,25,26,27) 0.1385 -DE/DX = 0.0 ! ! D71 D(24,25,26,35) -179.7183 -DE/DX = 0.0 ! ! D72 D(36,25,26,27) 179.4734 -DE/DX = 0.0 ! ! D73 D(36,25,26,35) -0.3834 -DE/DX = 0.0 ! ! D74 D(25,26,27,28) -0.0876 -DE/DX = 0.0 ! ! D75 D(25,26,27,34) -179.8335 -DE/DX = 0.0 ! ! D76 D(35,26,27,28) 179.7695 -DE/DX = 0.0 ! ! D77 D(35,26,27,34) 0.0236 -DE/DX = 0.0 ! ! D78 D(26,27,28,29) -0.1052 -DE/DX = 0.0 ! ! D79 D(26,27,28,31) -179.8253 -DE/DX = 0.0 ! ! D80 D(34,27,28,29) 179.6471 -DE/DX = 0.0 ! ! D81 D(34,27,28,31) -0.073 -DE/DX = 0.0 ! ! D82 D(27,28,29,24) 0.2451 -DE/DX = 0.0 ! ! D83 D(27,28,29,30) 179.7163 -DE/DX = 0.0 ! ! D84 D(31,28,29,24) 179.9654 -DE/DX = 0.0 ! ! D85 D(31,28,29,30) -0.5634 -DE/DX = 0.0 ! ! D86 D(27,28,31,32) -0.9354 -DE/DX = 0.0 ! ! D87 D(27,28,31,33) 179.1597 -DE/DX = 0.0 ! ! D88 D(29,28,31,32) 179.3339 -DE/DX = 0.0 ! ! D89 D(29,28,31,33) -0.571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099265 -0.184089 0.116758 2 7 0 0.182060 -0.427188 1.550113 3 6 0 1.252203 -0.036569 2.331525 4 7 0 2.435197 0.391291 1.658775 5 6 0 2.569705 0.213681 0.398599 6 6 0 1.499962 -0.468060 -0.472771 7 6 0 1.562255 -0.003121 -1.922508 8 8 0 1.074321 1.032147 -2.326269 9 8 0 2.234672 -0.875328 -2.690822 10 6 0 2.370941 -0.517528 -4.093538 11 6 0 3.133027 -1.636046 -4.776274 12 1 0 3.254570 -1.402222 -5.839254 13 1 0 4.127358 -1.760974 -4.335897 14 1 0 2.594981 -2.585463 -4.692394 15 1 0 1.369894 -0.379523 -4.512410 16 1 0 2.894278 0.441503 -4.156941 17 1 0 1.700261 -1.547033 -0.446614 18 6 0 3.848381 0.650927 -0.260187 19 1 0 4.302919 -0.180365 -0.813226 20 1 0 3.649227 1.449540 -0.986175 21 1 0 4.543504 1.016576 0.496847 22 8 0 1.205473 -0.067650 3.546060 23 1 0 -0.685797 -0.516060 2.065043 24 6 0 -0.978561 -1.052504 -0.516256 25 6 0 -1.160425 -2.385385 -0.117861 26 6 0 -2.133569 -3.186143 -0.717950 27 6 0 -2.942239 -2.672359 -1.729660 28 6 0 -2.750304 -1.348298 -2.115911 29 6 0 -1.788244 -0.529929 -1.528418 30 1 0 -1.676145 0.492587 -1.868929 31 7 0 -3.601142 -0.788897 -3.182767 32 8 0 -4.435210 -1.534473 -3.695220 33 8 0 -3.424615 0.386949 -3.496595 34 1 0 -3.707493 -3.266742 -2.213019 35 1 0 -2.264011 -4.214344 -0.394300 36 1 0 -0.540074 -2.791249 0.676010 37 1 0 -0.134265 0.867997 -0.098878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456179 0.000000 3 C 2.501244 1.381446 0.000000 4 N 2.857526 2.399654 1.426580 0.000000 5 C 2.518080 2.727186 2.352581 1.279720 0.000000 6 C 1.546006 2.414662 2.848095 2.481257 1.538963 7 C 2.516286 3.760833 4.265448 3.707179 2.539586 8 O 2.897990 4.236995 4.782138 4.259490 3.214182 9 O 3.594479 4.732819 5.185820 4.534703 3.292827 10 C 4.795653 6.053937 6.539444 5.824019 4.555598 11 C 5.937478 7.084681 7.524402 6.782840 5.524322 12 H 6.849370 8.061870 8.522682 7.752967 6.480046 13 H 6.207917 7.210372 7.462881 6.590277 5.361063 14 H 5.926477 7.032014 7.591794 7.015977 5.809824 15 H 4.804361 6.177978 6.853533 6.309719 5.090133 16 H 5.144702 6.378182 6.710078 5.834023 4.572766 17 H 2.176739 2.746981 3.193792 2.954639 2.137856 18 C 3.859431 4.228643 3.732259 2.397273 1.503395 19 H 4.305298 4.756866 4.383720 3.150551 2.151238 20 H 4.060472 4.687868 4.354466 3.096696 2.147165 21 H 4.619234 4.713386 3.912520 2.487171 2.133114 22 O 3.605187 2.271662 1.215832 2.298846 3.441916 23 H 2.126580 1.013029 2.014142 3.275506 3.729322 24 C 1.522025 2.451110 3.757431 4.297563 3.876902 25 C 2.547071 2.901541 4.163796 4.877998 4.575559 26 C 3.833355 4.256534 5.539185 6.270604 5.909845 27 C 4.341831 5.055586 6.405775 7.055796 6.575731 28 C 3.802662 4.784029 6.125388 6.645588 6.088106 29 C 2.527627 3.656502 4.938307 5.370689 4.822662 30 H 2.748258 3.998594 5.147722 5.418311 4.821484 31 N 4.994564 6.069894 7.384333 7.827565 7.204908 32 O 6.075868 7.075223 8.420928 8.920556 8.299652 33 O 5.079383 6.256211 7.484582 7.804822 7.150833 34 H 5.424207 6.111698 7.462271 8.130476 7.637873 35 H 4.699916 4.909843 6.103088 6.892716 6.603098 36 H 2.742043 2.621891 3.679843 4.466164 4.333276 37 H 1.099054 2.120550 2.940644 3.149401 2.826140 6 7 8 9 10 6 C 0.000000 7 C 1.523741 0.000000 8 O 2.422239 1.213623 0.000000 9 O 2.371796 1.342832 2.262249 0.000000 10 C 3.724380 2.373175 2.684391 1.454029 0.000000 11 C 4.748813 3.643865 4.166539 2.394753 1.515911 12 H 5.722801 4.490247 4.797989 3.351184 2.147325 13 H 4.847533 3.936273 4.600126 2.659492 2.165617 14 H 4.846409 3.925211 4.582363 2.657193 2.164527 15 H 4.042702 2.624172 2.619043 2.076498 1.093890 16 H 4.042836 2.639065 2.648105 2.078131 1.094369 17 H 1.097719 2.140321 3.252241 2.402760 3.848344 18 C 2.610056 2.901286 3.479861 3.292643 4.271147 19 H 2.838177 2.961953 3.766076 2.878539 3.821867 20 H 2.925767 2.709686 2.932612 3.211199 3.893467 21 H 3.522421 3.972518 4.472745 4.367063 5.305199 22 O 4.049452 5.480574 5.975869 6.372621 7.741071 23 H 3.349678 4.606235 4.977809 5.592536 6.875447 24 C 2.546869 3.087798 3.440384 3.883941 4.929738 25 C 3.298448 4.042885 4.642271 4.519633 5.636084 26 C 4.544297 5.024112 5.538160 5.321055 6.229503 27 C 5.115844 5.239513 5.496551 5.563593 6.201702 28 C 4.641065 4.521623 4.509826 5.040259 5.552327 29 C 3.454058 3.414481 3.357221 4.201707 4.886596 30 H 3.599966 3.276558 2.839956 4.223883 4.727380 31 N 5.785178 5.372743 5.090162 5.857150 6.047225 32 O 6.837227 6.438721 6.230289 6.777213 6.893223 33 O 5.841746 5.243927 4.693226 5.854070 5.896006 34 H 6.162684 6.205310 6.431098 6.423121 6.931226 35 H 5.311148 5.891531 6.511730 6.054849 6.988104 36 H 3.298280 4.352671 5.122334 4.765032 6.032612 37 H 2.143721 2.638684 2.539469 3.920360 4.914576 11 12 13 14 15 11 C 0.000000 12 H 1.095159 0.000000 13 H 1.094638 1.774978 0.000000 14 H 1.094496 1.774939 1.776246 0.000000 15 H 2.181080 2.521593 3.089202 2.529704 0.000000 16 H 2.181006 2.521768 2.530498 3.088497 1.767538 17 H 4.561436 5.614037 4.589454 4.461559 4.242985 18 C 5.112437 5.974447 4.744102 5.629359 5.028531 19 H 4.381027 5.277587 3.865017 4.873345 4.725068 20 H 4.914484 5.642755 4.664402 5.579314 4.579866 21 H 6.068908 6.903485 5.589577 6.610570 6.092089 22 O 8.685423 9.698660 8.574964 8.725952 8.066179 23 H 7.914632 8.876355 8.104832 7.791590 6.892561 24 C 5.949238 6.809994 6.415762 5.706163 4.683737 25 C 6.379345 7.293362 6.792817 5.921947 5.453261 26 C 6.827139 7.644748 7.370200 6.206142 5.877865 27 C 6.874930 7.543372 7.589618 6.280617 5.620969 28 C 6.463274 7.065742 7.238845 6.061428 4.863925 29 C 5.999248 6.691352 6.662715 5.783479 4.347490 30 H 6.009315 6.608005 6.696650 5.974016 4.126369 31 N 6.971798 7.377932 7.874285 6.625600 5.162048 32 O 7.645731 7.984178 8.589490 7.177919 5.975027 33 O 6.980885 7.300732 7.896220 6.819142 4.960512 34 H 7.484795 8.068230 8.255837 6.806807 6.277188 35 H 7.414670 8.246835 7.899671 6.688547 6.698503 36 H 6.674846 7.666641 6.925720 6.220183 6.031924 37 H 6.230848 7.042018 6.559364 6.362040 4.826808 16 17 18 19 20 16 H 0.000000 17 H 4.375669 0.000000 18 C 4.017320 3.078993 0.000000 19 H 3.681225 2.962434 1.097043 0.000000 20 H 3.411721 3.615114 1.097499 1.764601 0.000000 21 H 4.970753 3.942872 1.090869 1.790765 1.785089 22 O 7.902374 4.286588 4.689225 5.348856 5.367956 23 H 7.242026 3.614498 5.227554 5.769264 5.653844 24 C 5.521370 2.724976 5.125096 5.361236 5.281806 25 C 6.383265 2.999073 5.858974 5.932434 6.212357 26 C 7.089832 4.178344 7.121543 7.104376 7.416349 27 C 7.046472 4.946249 7.701695 7.716360 7.809626 28 C 6.263425 4.757476 7.140256 7.266981 7.075182 29 C 5.456998 3.791368 5.896980 6.142961 5.811921 30 H 5.111396 4.193226 5.756171 6.108730 5.482208 31 N 6.682319 6.013833 8.130803 8.274009 7.899587 32 O 7.605200 6.942449 9.230021 9.300237 9.033348 33 O 6.353537 6.269531 7.964953 8.199823 7.580933 34 H 7.817499 5.943181 8.732292 8.697808 8.824387 35 H 7.902045 4.778361 7.813461 7.718358 8.209524 36 H 6.752990 2.797760 5.655402 5.699923 6.188489 37 H 5.081520 3.052667 3.991818 4.614972 3.929415 21 22 23 24 25 21 H 0.000000 22 O 4.649269 0.000000 23 H 5.670432 2.443642 0.000000 24 C 5.983366 4.716180 2.652656 0.000000 25 C 6.669783 4.938997 2.912854 1.402985 0.000000 26 C 7.982598 6.249479 4.119519 2.434572 1.395826 27 C 8.637241 7.198698 4.913342 2.819985 2.419734 28 C 8.100541 7.024682 4.736579 2.405299 2.755988 29 C 6.825277 5.909854 3.758795 1.397549 2.413824 30 H 6.674990 6.159521 4.180226 2.168791 3.408068 31 N 9.117815 8.300655 6.009425 3.749361 4.230784 32 O 10.232232 9.295429 6.948085 4.720861 4.923999 33 O 8.935039 8.440578 6.264851 4.115534 4.922219 34 H 9.683447 8.218177 5.915971 3.902426 3.413801 35 H 8.631276 6.690204 4.713431 3.415332 2.153929 36 H 6.354084 4.324594 2.669668 2.153370 1.086182 37 H 4.717890 3.994484 2.627233 2.139009 3.411431 26 27 28 29 30 26 C 0.000000 27 C 1.393369 0.000000 28 C 2.390048 1.392540 0.000000 29 C 2.798496 2.441764 1.392995 0.000000 30 H 3.881629 3.411638 2.145618 1.083537 0.000000 31 N 3.738434 2.468422 1.474801 2.467901 2.659697 32 O 4.109708 2.717936 2.316848 3.565188 3.880302 33 O 4.706873 3.565686 2.317772 2.718840 2.391151 34 H 2.172318 1.082839 2.146175 3.412088 4.286878 35 H 1.085800 2.149627 3.378556 3.884262 4.967425 36 H 2.153670 3.401733 3.842141 3.395733 4.307081 37 H 4.562512 4.803987 3.977945 2.594885 2.377269 31 32 33 34 35 31 N 0.000000 32 O 1.230512 0.000000 33 O 1.229741 2.180050 0.000000 34 H 2.662975 2.393166 3.882917 0.000000 35 H 4.614885 4.774085 5.669492 2.507854 0.000000 36 H 5.316928 5.988257 5.985996 4.313367 2.478452 37 H 4.926957 6.099480 4.754186 5.859489 5.518449 36 37 36 H 0.000000 37 H 3.762341 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.766076 -1.084959 -0.392316 2 7 0 -1.496836 -2.296923 -0.049399 3 6 0 -2.869420 -2.416626 -0.149779 4 7 0 -3.620097 -1.220391 -0.351357 5 6 0 -3.066143 -0.073544 -0.226614 6 6 0 -1.585519 0.107696 0.151948 7 6 0 -1.016749 1.418760 -0.376630 8 8 0 -0.632095 1.582988 -1.515907 9 8 0 -1.007644 2.369386 0.571750 10 6 0 -0.500992 3.670643 0.166490 11 6 0 -0.556012 4.578080 1.379551 12 1 0 -0.179261 5.571185 1.112765 13 1 0 -1.582496 4.686324 1.744032 14 1 0 0.060850 4.183406 2.192961 15 1 0 0.517555 3.541190 -0.210866 16 1 0 -1.117817 4.040813 -0.658219 17 1 0 -1.531108 0.124022 1.248196 18 6 0 -3.906109 1.158889 -0.415721 19 1 0 -3.830416 1.816949 0.458768 20 1 0 -3.551507 1.732483 -1.281604 21 1 0 -4.946439 0.871734 -0.574625 22 8 0 -3.428726 -3.492003 -0.054971 23 1 0 -1.005906 -3.180275 -0.119421 24 6 0 0.643284 -1.124431 0.181012 25 6 0 0.888248 -1.635045 1.464614 26 6 0 2.178600 -1.646932 1.996760 27 6 0 3.249174 -1.146481 1.258588 28 6 0 2.991633 -0.641841 -0.013488 29 6 0 1.713014 -0.623596 -0.565972 30 1 0 1.565481 -0.215393 -1.558774 31 7 0 4.115114 -0.112161 -0.808642 32 8 0 5.233055 -0.127321 -0.294699 33 8 0 3.866757 0.313782 -1.935209 34 1 0 4.261878 -1.143917 1.641946 35 1 0 2.351168 -2.050028 2.990086 36 1 0 0.060691 -2.034979 2.043401 37 1 0 -0.692304 -0.955530 -1.481227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448442 0.2026587 0.1482099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21840 -19.18842 -19.18826 -19.16285 -19.12000 Alpha occ. eigenvalues -- -14.57953 -14.37252 -14.34543 -10.34277 -10.31576 Alpha occ. eigenvalues -- -10.27808 -10.26695 -10.26453 -10.26446 -10.24244 Alpha occ. eigenvalues -- -10.23646 -10.23102 -10.23023 -10.22983 -10.22820 Alpha occ. eigenvalues -- -10.20548 -10.20341 -1.23161 -1.12782 -1.05890 Alpha occ. eigenvalues -- -1.05226 -1.04050 -0.96450 -0.92361 -0.90037 Alpha occ. eigenvalues -- -0.83576 -0.81517 -0.79673 -0.78161 -0.75332 Alpha occ. eigenvalues -- -0.71354 -0.70072 -0.66129 -0.63682 -0.63358 Alpha occ. eigenvalues -- -0.60276 -0.59209 -0.56814 -0.55488 -0.55132 Alpha occ. eigenvalues -- -0.53954 -0.53736 -0.52051 -0.51821 -0.50655 Alpha occ. eigenvalues -- -0.49792 -0.48695 -0.47692 -0.47026 -0.46265 Alpha occ. eigenvalues -- -0.44795 -0.44714 -0.43278 -0.42942 -0.42108 Alpha occ. eigenvalues -- -0.41636 -0.41303 -0.40646 -0.40442 -0.39754 Alpha occ. eigenvalues -- -0.39079 -0.38226 -0.37499 -0.37140 -0.32631 Alpha occ. eigenvalues -- -0.31781 -0.31645 -0.31437 -0.30046 -0.29806 Alpha occ. eigenvalues -- -0.29374 -0.28939 -0.27787 -0.26797 -0.25763 Alpha virt. eigenvalues -- -0.09750 -0.05731 -0.04052 -0.02028 -0.01037 Alpha virt. eigenvalues -- 0.06235 0.07349 0.07672 0.09001 0.09594 Alpha virt. eigenvalues -- 0.10309 0.11384 0.11646 0.12672 0.13221 Alpha virt. eigenvalues -- 0.13905 0.14103 0.14726 0.15127 0.15754 Alpha virt. eigenvalues -- 0.16537 0.17013 0.17353 0.18014 0.18702 Alpha virt. eigenvalues -- 0.20380 0.21103 0.21320 0.22318 0.23326 Alpha virt. eigenvalues -- 0.24563 0.26213 0.27409 0.27779 0.28903 Alpha virt. eigenvalues -- 0.29334 0.29809 0.32388 0.34459 0.35395 Alpha virt. eigenvalues -- 0.39563 0.40779 0.42667 0.43442 0.46170 Alpha virt. eigenvalues -- 0.47618 0.48448 0.49514 0.49866 0.51104 Alpha virt. eigenvalues -- 0.51342 0.52088 0.52209 0.53705 0.54488 Alpha virt. eigenvalues -- 0.55265 0.55579 0.55829 0.56473 0.56681 Alpha virt. eigenvalues -- 0.57188 0.58069 0.58836 0.60565 0.61031 Alpha virt. eigenvalues -- 0.61546 0.62213 0.62694 0.63799 0.64597 Alpha virt. eigenvalues -- 0.65213 0.67279 0.68617 0.69347 0.69994 Alpha virt. eigenvalues -- 0.71095 0.72592 0.73489 0.75247 0.75881 Alpha virt. eigenvalues -- 0.76414 0.76769 0.77808 0.79439 0.79856 Alpha virt. eigenvalues -- 0.80488 0.80858 0.81519 0.82845 0.83541 Alpha virt. eigenvalues -- 0.84333 0.84819 0.86103 0.86408 0.86602 Alpha virt. eigenvalues -- 0.86766 0.87205 0.87889 0.88388 0.88836 Alpha virt. eigenvalues -- 0.90002 0.91196 0.91747 0.91954 0.92606 Alpha virt. eigenvalues -- 0.94160 0.94673 0.94754 0.96260 0.96725 Alpha virt. eigenvalues -- 0.98181 0.99630 1.00277 1.00901 1.03019 Alpha virt. eigenvalues -- 1.04206 1.04877 1.05322 1.06632 1.07703 Alpha virt. eigenvalues -- 1.09591 1.10457 1.11981 1.12928 1.14722 Alpha virt. eigenvalues -- 1.15876 1.18793 1.19772 1.21410 1.24557 Alpha virt. eigenvalues -- 1.24731 1.26860 1.27240 1.28194 1.30152 Alpha virt. eigenvalues -- 1.32365 1.33980 1.36609 1.37779 1.38573 Alpha virt. eigenvalues -- 1.39134 1.40825 1.42624 1.42784 1.43560 Alpha virt. eigenvalues -- 1.44572 1.45522 1.45980 1.47838 1.48236 Alpha virt. eigenvalues -- 1.50010 1.52204 1.54845 1.56111 1.60712 Alpha virt. eigenvalues -- 1.64075 1.65592 1.67043 1.68576 1.69755 Alpha virt. eigenvalues -- 1.70150 1.70892 1.71791 1.72890 1.74135 Alpha virt. eigenvalues -- 1.74792 1.77654 1.78000 1.78894 1.79243 Alpha virt. eigenvalues -- 1.80062 1.81030 1.82442 1.84242 1.84731 Alpha virt. eigenvalues -- 1.85839 1.86005 1.86935 1.87861 1.88394 Alpha virt. eigenvalues -- 1.89701 1.90976 1.91767 1.92902 1.93789 Alpha virt. eigenvalues -- 1.94283 1.96252 1.97411 1.98093 1.99828 Alpha virt. eigenvalues -- 2.00866 2.02095 2.03281 2.04658 2.06309 Alpha virt. eigenvalues -- 2.07964 2.10912 2.11299 2.11727 2.12365 Alpha virt. eigenvalues -- 2.13236 2.13898 2.14659 2.16492 2.16911 Alpha virt. eigenvalues -- 2.17912 2.20811 2.22607 2.23165 2.25579 Alpha virt. eigenvalues -- 2.26721 2.27081 2.28940 2.30493 2.31736 Alpha virt. eigenvalues -- 2.32548 2.36328 2.36713 2.38616 2.39305 Alpha virt. eigenvalues -- 2.40989 2.41916 2.48541 2.49425 2.50525 Alpha virt. eigenvalues -- 2.56239 2.57503 2.57754 2.58391 2.59549 Alpha virt. eigenvalues -- 2.61522 2.61998 2.63149 2.64419 2.65521 Alpha virt. eigenvalues -- 2.66969 2.69459 2.70144 2.71931 2.72414 Alpha virt. eigenvalues -- 2.76897 2.79249 2.80002 2.81043 2.86912 Alpha virt. eigenvalues -- 2.88284 2.90049 2.94406 2.95001 2.96768 Alpha virt. eigenvalues -- 2.99361 3.01762 3.05829 3.14628 3.16233 Alpha virt. eigenvalues -- 3.19262 3.25549 3.39813 3.72309 3.89520 Alpha virt. eigenvalues -- 3.96004 3.96896 4.01832 4.03669 4.06700 Alpha virt. eigenvalues -- 4.10799 4.11480 4.12998 4.14898 4.16844 Alpha virt. eigenvalues -- 4.28042 4.32763 4.34159 4.38356 4.43066 Alpha virt. eigenvalues -- 4.47277 4.49202 4.58867 4.70929 4.71918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040811 0.182982 -0.021468 -0.007296 -0.027474 0.317122 2 N 0.182982 7.247807 0.253806 -0.119170 -0.007099 -0.026883 3 C -0.021468 0.253806 4.239844 0.287056 -0.030175 -0.028949 4 N -0.007296 -0.119170 0.287056 6.968071 0.528125 -0.048864 5 C -0.027474 -0.007099 -0.030175 0.528125 4.668853 0.275255 6 C 0.317122 -0.026883 -0.028949 -0.048864 0.275255 5.466394 7 C -0.036696 0.003704 0.000392 0.001694 -0.019358 0.302014 8 O 0.001641 0.000213 0.000006 -0.000005 0.002030 -0.083032 9 O 0.001645 -0.000028 -0.000005 -0.000051 -0.004188 -0.076802 10 C -0.000181 0.000001 0.000000 0.000002 -0.000045 0.006044 11 C 0.000001 -0.000000 -0.000000 0.000000 0.000005 -0.000095 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000005 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000005 -0.000007 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000022 15 H 0.000079 0.000000 -0.000000 0.000000 -0.000034 0.000070 16 H -0.000017 -0.000000 -0.000000 -0.000000 0.000080 0.000035 17 H -0.031154 0.001041 0.001856 -0.002876 -0.025263 0.334787 18 C 0.003714 -0.000319 0.005832 -0.073384 0.361429 -0.095762 19 H 0.000271 0.000002 -0.000122 0.000528 -0.028115 0.003518 20 H -0.000333 0.000033 -0.000175 0.000224 -0.025390 -0.002569 21 H -0.000057 0.000019 -0.000156 0.007165 -0.023759 0.005777 22 O 0.002354 -0.103363 0.615244 -0.085683 0.002640 -0.000211 23 H -0.035199 0.287482 -0.006503 0.005826 0.000044 0.004686 24 C 0.327821 -0.038419 0.001162 0.000188 0.004831 -0.032905 25 C -0.057538 -0.009968 0.000462 -0.000032 0.000078 -0.007675 26 C 0.005465 0.000323 -0.000001 -0.000000 0.000001 -0.000041 27 C 0.000775 0.000010 0.000000 -0.000000 -0.000000 0.000010 28 C 0.005316 -0.000141 0.000000 -0.000000 0.000001 -0.000282 29 C -0.034475 0.003445 -0.000087 0.000002 -0.000060 -0.004475 30 H -0.007505 0.000104 0.000000 0.000001 -0.000012 -0.000243 31 N -0.000118 0.000000 -0.000000 0.000000 -0.000000 0.000001 32 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 O -0.000010 -0.000000 0.000000 0.000000 -0.000000 -0.000000 34 H 0.000008 0.000000 -0.000000 0.000000 0.000000 0.000000 35 H -0.000159 0.000001 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.011409 0.012157 0.000079 0.000007 -0.000141 0.000021 37 H 0.375661 -0.050182 0.000652 0.000547 -0.001812 -0.054944 7 8 9 10 11 12 1 C -0.036696 0.001641 0.001645 -0.000181 0.000001 -0.000000 2 N 0.003704 0.000213 -0.000028 0.000001 -0.000000 0.000000 3 C 0.000392 0.000006 -0.000005 0.000000 -0.000000 0.000000 4 N 0.001694 -0.000005 -0.000051 0.000002 0.000000 0.000000 5 C -0.019358 0.002030 -0.004188 -0.000045 0.000005 -0.000000 6 C 0.302014 -0.083032 -0.076802 0.006044 -0.000095 0.000005 7 C 4.396707 0.517737 0.240828 -0.014316 0.004403 -0.000042 8 O 0.517737 8.092515 -0.077103 0.001506 0.000859 0.000014 9 O 0.240828 -0.077103 8.289077 0.186325 -0.042765 0.002754 10 C -0.014316 0.001506 0.186325 4.830841 0.371358 -0.029574 11 C 0.004403 0.000859 -0.042765 0.371358 5.088971 0.367830 12 H -0.000042 0.000014 0.002754 -0.029574 0.367830 0.549739 13 H -0.000079 -0.000010 0.000651 -0.029657 0.374078 -0.026436 14 H 0.000015 -0.000009 0.000729 -0.029822 0.374869 -0.026173 15 H -0.003475 0.005909 -0.033472 0.376709 -0.037914 -0.000308 16 H -0.003485 0.005511 -0.034227 0.375486 -0.038695 -0.000251 17 H -0.030230 0.002726 0.006495 -0.000138 -0.000070 0.000000 18 C -0.004364 -0.003340 0.002948 0.000033 -0.000024 0.000000 19 H -0.001742 0.000018 0.002923 -0.000105 -0.000028 0.000000 20 H 0.006385 0.002892 -0.001423 0.000002 -0.000003 -0.000000 21 H 0.000178 -0.000008 0.000064 -0.000003 0.000000 -0.000000 22 O -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000048 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C -0.003002 -0.003064 0.000266 -0.000013 -0.000000 0.000000 25 C -0.000166 -0.000025 -0.000037 0.000004 -0.000000 0.000000 26 C -0.000006 -0.000000 -0.000001 0.000000 0.000000 0.000000 27 C -0.000003 0.000002 -0.000000 -0.000000 0.000000 -0.000000 28 C -0.000083 0.000013 0.000005 -0.000004 -0.000000 -0.000000 29 C 0.004480 0.000121 -0.000310 -0.000022 -0.000001 0.000000 30 H 0.000273 0.005037 0.000005 -0.000007 0.000000 -0.000000 31 N 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 O -0.000001 -0.000001 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000125 0.000000 -0.000004 0.000000 0.000000 -0.000000 37 H -0.002261 0.010142 0.000292 0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000079 -0.000017 -0.031154 0.003714 2 N -0.000000 0.000000 0.000000 -0.000000 0.001041 -0.000319 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.001856 0.005832 4 N -0.000000 -0.000000 0.000000 -0.000000 -0.002876 -0.073384 5 C -0.000005 0.000001 -0.000034 0.000080 -0.025263 0.361429 6 C -0.000007 -0.000022 0.000070 0.000035 0.334787 -0.095762 7 C -0.000079 0.000015 -0.003475 -0.003485 -0.030230 -0.004364 8 O -0.000010 -0.000009 0.005909 0.005511 0.002726 -0.003340 9 O 0.000651 0.000729 -0.033472 -0.034227 0.006495 0.002948 10 C -0.029657 -0.029822 0.376709 0.375486 -0.000138 0.000033 11 C 0.374078 0.374869 -0.037914 -0.038695 -0.000070 -0.000024 12 H -0.026436 -0.026173 -0.000308 -0.000251 0.000000 0.000000 13 H 0.547779 -0.030056 0.004768 -0.005448 0.000009 0.000003 14 H -0.030056 0.544022 -0.005398 0.004829 0.000015 -0.000000 15 H 0.004768 -0.005398 0.562922 -0.043147 -0.000004 0.000022 16 H -0.005448 0.004829 -0.043147 0.572247 0.000026 -0.000123 17 H 0.000009 0.000015 -0.000004 0.000026 0.540722 0.000559 18 C 0.000003 -0.000000 0.000022 -0.000123 0.000559 5.263939 19 H 0.000137 -0.000001 0.000018 -0.000006 0.000865 0.358406 20 H -0.000004 0.000000 -0.000018 0.000551 0.000084 0.358055 21 H 0.000000 -0.000000 0.000000 -0.000004 -0.000143 0.354462 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000014 -0.000100 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000081 0.000033 24 C -0.000000 0.000001 -0.000020 0.000004 -0.006699 -0.000126 25 C -0.000000 -0.000000 -0.000000 -0.000000 0.004981 -0.000003 26 C -0.000000 0.000000 -0.000001 0.000000 -0.000036 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000008 0.000000 28 C -0.000000 0.000000 0.000006 0.000000 0.000008 -0.000000 29 C 0.000000 -0.000000 0.000105 -0.000000 0.000238 -0.000000 30 H 0.000000 -0.000000 0.000042 -0.000003 0.000008 0.000001 31 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 32 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 33 O -0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000000 0.001910 0.000001 37 H 0.000000 0.000000 -0.000005 -0.000001 0.005915 0.000085 19 20 21 22 23 24 1 C 0.000271 -0.000333 -0.000057 0.002354 -0.035199 0.327821 2 N 0.000002 0.000033 0.000019 -0.103363 0.287482 -0.038419 3 C -0.000122 -0.000175 -0.000156 0.615244 -0.006503 0.001162 4 N 0.000528 0.000224 0.007165 -0.085683 0.005826 0.000188 5 C -0.028115 -0.025390 -0.023759 0.002640 0.000044 0.004831 6 C 0.003518 -0.002569 0.005777 -0.000211 0.004686 -0.032905 7 C -0.001742 0.006385 0.000178 -0.000001 -0.000048 -0.003002 8 O 0.000018 0.002892 -0.000008 -0.000000 -0.000000 -0.003064 9 O 0.002923 -0.001423 0.000064 -0.000000 0.000000 0.000266 10 C -0.000105 0.000002 -0.000003 0.000000 -0.000000 -0.000013 11 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000137 -0.000004 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000001 15 H 0.000018 -0.000018 0.000000 0.000000 0.000000 -0.000020 16 H -0.000006 0.000551 -0.000004 -0.000000 -0.000000 0.000004 17 H 0.000865 0.000084 -0.000143 0.000014 -0.000081 -0.006699 18 C 0.358406 0.358055 0.354462 -0.000100 0.000033 -0.000126 19 H 0.537700 -0.030058 -0.020474 0.000002 -0.000001 0.000006 20 H -0.030058 0.525543 -0.020393 0.000001 -0.000000 -0.000004 21 H -0.020474 -0.020393 0.499794 -0.000017 -0.000001 0.000001 22 O 0.000002 0.000001 -0.000017 8.037995 0.007393 -0.000070 23 H -0.000001 -0.000000 -0.000001 0.007393 0.395675 0.001295 24 C 0.000006 -0.000004 0.000001 -0.000070 0.001295 4.846994 25 C 0.000000 -0.000000 0.000000 -0.000017 0.001234 0.519785 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000178 -0.012575 27 C 0.000000 -0.000000 -0.000000 0.000000 -0.000012 -0.034260 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000038 -0.013239 29 C -0.000000 0.000000 0.000000 0.000000 0.000650 0.460236 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000011 -0.035864 31 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003217 32 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 33 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.001391 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.003319 36 H 0.000000 -0.000000 -0.000000 -0.000018 0.000467 -0.043704 37 H 0.000007 -0.000004 -0.000004 0.000043 -0.000531 -0.047721 25 26 27 28 29 30 1 C -0.057538 0.005465 0.000775 0.005316 -0.034475 -0.007505 2 N -0.009968 0.000323 0.000010 -0.000141 0.003445 0.000104 3 C 0.000462 -0.000001 0.000000 0.000000 -0.000087 0.000000 4 N -0.000032 -0.000000 -0.000000 -0.000000 0.000002 0.000001 5 C 0.000078 0.000001 -0.000000 0.000001 -0.000060 -0.000012 6 C -0.007675 -0.000041 0.000010 -0.000282 -0.004475 -0.000243 7 C -0.000166 -0.000006 -0.000003 -0.000083 0.004480 0.000273 8 O -0.000025 -0.000000 0.000002 0.000013 0.000121 0.005037 9 O -0.000037 -0.000001 -0.000000 0.000005 -0.000310 0.000005 10 C 0.000004 0.000000 -0.000000 -0.000004 -0.000022 -0.000007 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000001 0.000000 0.000006 0.000105 0.000042 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 17 H 0.004981 -0.000036 -0.000008 0.000008 0.000238 0.000008 18 C -0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.001234 -0.000178 -0.000012 -0.000038 0.000650 0.000011 24 C 0.519785 -0.012575 -0.034260 -0.013239 0.460236 -0.035864 25 C 4.998916 0.511004 -0.039942 -0.041937 -0.058228 0.005333 26 C 0.511004 4.914094 0.489289 -0.010175 -0.045355 -0.000191 27 C -0.039942 0.489289 5.041182 0.501749 -0.100413 0.005426 28 C -0.041937 -0.010175 0.501749 4.917584 0.458328 -0.029424 29 C -0.058228 -0.045355 -0.100413 0.458328 5.197145 0.341538 30 H 0.005333 -0.000191 0.005426 -0.029424 0.341538 0.499188 31 N 0.000427 0.003642 -0.041601 0.163412 -0.032027 -0.010890 32 O -0.000014 0.001147 0.001380 -0.099246 0.007225 0.000178 33 O -0.000003 -0.000043 0.007334 -0.096732 0.001583 0.017932 34 H 0.004105 -0.037501 0.348133 -0.028719 0.005805 -0.000122 35 H -0.037626 0.362398 -0.037809 0.003230 0.000890 0.000014 36 H 0.356925 -0.040696 0.004436 0.000265 0.006212 -0.000107 37 H 0.006362 -0.000105 -0.000009 0.000229 -0.004226 0.005797 31 32 33 34 35 36 1 C -0.000118 0.000000 -0.000010 0.000008 -0.000159 -0.011409 2 N 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.012157 3 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000079 4 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000007 5 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000141 6 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000021 7 C 0.000001 0.000000 -0.000001 0.000000 -0.000000 0.000125 8 O -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000004 10 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 0.001910 18 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000018 23 H 0.000000 -0.000000 -0.000000 -0.000000 0.000003 0.000467 24 C 0.003217 -0.000007 0.001391 0.000127 0.003319 -0.043704 25 C 0.000427 -0.000014 -0.000003 0.004105 -0.037626 0.356925 26 C 0.003642 0.001147 -0.000043 -0.037501 0.362398 -0.040696 27 C -0.041601 0.001380 0.007334 0.348133 -0.037809 0.004436 28 C 0.163412 -0.099246 -0.096732 -0.028719 0.003230 0.000265 29 C -0.032027 0.007225 0.001583 0.005805 0.000890 0.006212 30 H -0.010890 0.000178 0.017932 -0.000122 0.000014 -0.000107 31 N 5.953035 0.296761 0.292631 -0.011702 -0.000077 0.000005 32 O 0.296761 8.270231 -0.103201 0.017718 0.000002 -0.000000 33 O 0.292631 -0.103201 8.266862 0.000172 0.000001 0.000000 34 H -0.011702 0.017718 0.000172 0.519065 -0.004413 -0.000121 35 H -0.000077 0.000002 0.000001 -0.004413 0.558720 -0.004457 36 H 0.000005 -0.000000 0.000000 -0.000121 -0.004457 0.556151 37 H 0.000001 0.000000 -0.000002 -0.000000 0.000002 0.000317 37 1 C 0.375661 2 N -0.050182 3 C 0.000652 4 N 0.000547 5 C -0.001812 6 C -0.054944 7 C -0.002261 8 O 0.010142 9 O 0.000292 10 C 0.000003 11 C -0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000005 16 H -0.000001 17 H 0.005915 18 C 0.000085 19 H 0.000007 20 H -0.000004 21 H -0.000004 22 O 0.000043 23 H -0.000531 24 C -0.047721 25 C 0.006362 26 C -0.000105 27 C -0.000009 28 C 0.000229 29 C -0.004226 30 H 0.005797 31 N 0.000001 32 O 0.000000 33 O -0.000002 34 H -0.000000 35 H 0.000002 36 H 0.000317 37 H 0.576394 Mulliken charges: 1 1 C 0.005424 2 N -0.637560 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.251976 7 C 0.640421 8 O -0.482293 9 O -0.464589 10 C -0.044427 11 C -0.462777 12 H 0.162442 13 H 0.164275 14 H 0.167000 15 H 0.173145 16 H 0.166637 17 H 0.194438 18 C -0.531976 19 H 0.176252 20 H 0.186603 21 H 0.197557 22 O -0.476207 23 H 0.337794 24 C 0.101048 25 C -0.156403 26 C -0.140459 27 C -0.145672 28 C 0.269876 29 C -0.208323 30 H 0.203482 31 N 0.383282 32 O -0.392174 33 O -0.387911 34 H 0.187446 35 H 0.155957 36 H 0.161577 37 H 0.179356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184781 2 N -0.299766 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.057538 7 C 0.640421 8 O -0.482293 9 O -0.464589 10 C 0.295355 11 C 0.030940 18 C 0.028436 22 O -0.476207 24 C 0.101048 25 C 0.005174 26 C 0.015498 27 C 0.041773 28 C 0.269876 29 C -0.004841 31 N 0.383282 32 O -0.392174 33 O -0.387911 Electronic spatial extent (au): = 7321.9211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= 3.6885 Z= 3.8344 Tot= 5.3252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3357 YY= -122.3013 ZZ= -125.7028 XY= -25.0676 XZ= 8.7896 YZ= 1.2256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5558 YY= 13.4786 ZZ= 10.0771 XY= -25.0676 XZ= 8.7896 YZ= 1.2256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.4052 YYY= 109.1421 ZZZ= 11.8245 XYY= 62.9051 XXY= 74.9704 XXZ= 38.7033 XZZ= 0.6850 YZZ= -16.9767 YYZ= 5.8314 XYZ= 0.0869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6285.5020 YYYY= -3052.5201 ZZZZ= -798.6908 XXXY= -370.7928 XXXZ= 122.7408 YYYX= -206.5477 YYYZ= 20.7858 ZZZX= 19.1245 ZZZY= -15.0777 XXYY= -1621.0290 XXZZ= -1034.4834 YYZZ= -642.7086 XXYZ= -19.2513 YYXZ= -2.8167 ZZXY= -16.7484 N-N= 1.812375548561D+03 E-N=-6.148590218452D+03 KE= 1.073036425925D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\07-Apr- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H15O5N3 Bigin elli product A Conformer 1\\0,1\C,0.0992652064,-0.1840891202,0.1167575 666\N,0.1820602983,-0.4271879868,1.5501125377\C,1.2522033582,-0.036569 3616,2.3315245855\N,2.4351968672,0.3912905039,1.65877529\C,2.569704647 7,0.2136809909,0.3985988786\C,1.4999619139,-0.4680595796,-0.4727712693 \C,1.5622549911,-0.0031207314,-1.9225080069\O,1.0743214854,1.032146602 5,-2.326269269\O,2.2346720572,-0.8753277308,-2.6908224332\C,2.37094119 72,-0.517528251,-4.0935383352\C,3.1330270931,-1.6360462436,-4.77627367 75\H,3.2545701237,-1.4022216311,-5.8392542117\H,4.1273580511,-1.760974 1846,-4.3358969342\H,2.5949812931,-2.5854630717,-4.6923935068\H,1.3698 94069,-0.379523453,-4.5124104533\H,2.8942779405,0.4415033753,-4.156940 5583\H,1.7002611427,-1.5470328577,-0.4466140619\C,3.8483809244,0.65092 67164,-0.2601872755\H,4.3029194996,-0.1803653884,-0.8132260543\H,3.649 2272891,1.4495403679,-0.9861749088\H,4.5435038227,1.0165756723,0.49684 66647\O,1.2054730304,-0.0676497286,3.5460602938\H,-0.6857965628,-0.516 0603803,2.0650427612\C,-0.9785609588,-1.0525036901,-0.5162556511\C,-1. 160424569,-2.3853854919,-0.1178610028\C,-2.1335690383,-3.1861430623,-0 .7179501997\C,-2.9422393859,-2.6723594826,-1.7296596551\C,-2.750303792 9,-1.3482984962,-2.1159110166\C,-1.7882444205,-0.5299286747,-1.5284176 59\H,-1.676145033,0.4925866649,-1.8689289595\N,-3.6011424048,-0.788896 5337,-3.1827674101\O,-4.4352099818,-1.5344727296,-3.6952196242\O,-3.42 46146192,0.3869491874,-3.4965946754\H,-3.7074934598,-3.2667416551,-2.2 130193873\H,-2.2640106292,-4.2143442571,-0.39429995\H,-0.5400735083,-2 .7912487219,0.6760104488\H,-0.1342652872,0.8679966166,-0.0988775853\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-1082.8208092\RMSD=5.094e-09\RMSF =8.412e-06\Dipole=0.9778534,-1.4067953,-1.2058552\Quadrupole=3.9417988 ,9.447713,-13.3895118,3.0063436,-21.6220232,-1.9803205\PG=C01 [X(C14H1 5N3O5)]\\@ The archive entry for this job was punched. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 5 hours 1 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 25 minutes 14.3 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 7 13:51:16 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.chk" ------------------------------------------ C14H15O5N3 Biginelli product A Conformer 1 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0992652064,-0.1840891202,0.1167575666 N,0,0.1820602983,-0.4271879868,1.5501125377 C,0,1.2522033582,-0.0365693616,2.3315245855 N,0,2.4351968672,0.3912905039,1.65877529 C,0,2.5697046477,0.2136809909,0.3985988786 C,0,1.4999619139,-0.4680595796,-0.4727712693 C,0,1.5622549911,-0.0031207314,-1.9225080069 O,0,1.0743214854,1.0321466025,-2.326269269 O,0,2.2346720572,-0.8753277308,-2.6908224332 C,0,2.3709411972,-0.517528251,-4.0935383352 C,0,3.1330270931,-1.6360462436,-4.7762736775 H,0,3.2545701237,-1.4022216311,-5.8392542117 H,0,4.1273580511,-1.7609741846,-4.3358969342 H,0,2.5949812931,-2.5854630717,-4.6923935068 H,0,1.369894069,-0.379523453,-4.5124104533 H,0,2.8942779405,0.4415033753,-4.1569405583 H,0,1.7002611427,-1.5470328577,-0.4466140619 C,0,3.8483809244,0.6509267164,-0.2601872755 H,0,4.3029194996,-0.1803653884,-0.8132260543 H,0,3.6492272891,1.4495403679,-0.9861749088 H,0,4.5435038227,1.0165756723,0.4968466647 O,0,1.2054730304,-0.0676497286,3.5460602938 H,0,-0.6857965628,-0.5160603803,2.0650427612 C,0,-0.9785609588,-1.0525036901,-0.5162556511 C,0,-1.160424569,-2.3853854919,-0.1178610028 C,0,-2.1335690383,-3.1861430623,-0.7179501997 C,0,-2.9422393859,-2.6723594826,-1.7296596551 C,0,-2.7503037929,-1.3482984962,-2.1159110166 C,0,-1.7882444205,-0.5299286747,-1.528417659 H,0,-1.676145033,0.4925866649,-1.8689289595 N,0,-3.6011424048,-0.7888965337,-3.1827674101 O,0,-4.4352099818,-1.5344727296,-3.6952196242 O,0,-3.4246146192,0.3869491874,-3.4965946754 H,0,-3.7074934598,-3.2667416551,-2.2130193873 H,0,-2.2640106292,-4.2143442571,-0.39429995 H,0,-0.5400735083,-2.7912487219,0.6760104488 H,0,-0.1342652872,0.8679966166,-0.0988775853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.546 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.522 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.013 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4266 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.2158 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2797 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.539 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.5034 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5237 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.2136 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3428 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.454 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5159 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.097 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0975 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0909 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.403 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.3975 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.3958 calculate D2E/DX2 analytically ! ! R29 R(25,36) 1.0862 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3934 calculate D2E/DX2 analytically ! ! R31 R(26,35) 1.0858 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3925 calculate D2E/DX2 analytically ! ! R33 R(27,34) 1.0828 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.393 calculate D2E/DX2 analytically ! ! R35 R(28,31) 1.4748 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.2305 calculate D2E/DX2 analytically ! ! R38 R(31,33) 1.2297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.0478 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 110.7564 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 111.4085 calculate D2E/DX2 analytically ! ! A4 A(6,1,24) 112.2222 calculate D2E/DX2 analytically ! ! A5 A(6,1,37) 107.0692 calculate D2E/DX2 analytically ! ! A6 A(24,1,37) 108.3072 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.6158 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 117.7929 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 113.6361 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.4155 calculate D2E/DX2 analytically ! ! A11 A(2,3,22) 121.8733 calculate D2E/DX2 analytically ! ! A12 A(4,3,22) 120.705 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6582 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 123.0917 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 118.7206 calculate D2E/DX2 analytically ! ! A16 A(6,5,18) 118.1598 calculate D2E/DX2 analytically ! ! A17 A(1,6,5) 109.4204 calculate D2E/DX2 analytically ! ! A18 A(1,6,7) 110.1084 calculate D2E/DX2 analytically ! ! A19 A(1,6,17) 109.6805 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 112.0318 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 107.1632 calculate D2E/DX2 analytically ! ! A22 A(7,6,17) 108.3687 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 124.0824 calculate D2E/DX2 analytically ! ! A24 A(6,7,9) 111.5093 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 124.4053 calculate D2E/DX2 analytically ! ! A26 A(7,9,10) 116.0442 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 107.4596 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 108.3419 calculate D2E/DX2 analytically ! ! A29 A(9,10,16) 108.4424 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 112.3761 calculate D2E/DX2 analytically ! ! A31 A(11,10,16) 112.3401 calculate D2E/DX2 analytically ! ! A32 A(15,10,16) 107.7509 calculate D2E/DX2 analytically ! ! A33 A(10,11,12) 109.597 calculate D2E/DX2 analytically ! ! A34 A(10,11,13) 111.0804 calculate D2E/DX2 analytically ! ! A35 A(10,11,14) 111.0017 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 108.3027 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 108.3095 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 108.4643 calculate D2E/DX2 analytically ! ! A39 A(5,18,19) 110.6659 calculate D2E/DX2 analytically ! ! A40 A(5,18,20) 110.3138 calculate D2E/DX2 analytically ! ! A41 A(5,18,21) 109.5944 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 107.0442 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.8658 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.3162 calculate D2E/DX2 analytically ! ! A45 A(1,24,25) 121.0476 calculate D2E/DX2 analytically ! ! A46 A(1,24,29) 119.8771 calculate D2E/DX2 analytically ! ! A47 A(25,24,29) 119.0646 calculate D2E/DX2 analytically ! ! A48 A(24,25,26) 120.8844 calculate D2E/DX2 analytically ! ! A49 A(24,25,36) 119.242 calculate D2E/DX2 analytically ! ! A50 A(26,25,36) 119.8703 calculate D2E/DX2 analytically ! ! A51 A(25,26,27) 120.3477 calculate D2E/DX2 analytically ! ! A52 A(25,26,35) 119.9243 calculate D2E/DX2 analytically ! ! A53 A(27,26,35) 119.7279 calculate D2E/DX2 analytically ! ! A54 A(26,27,28) 118.1645 calculate D2E/DX2 analytically ! ! A55 A(26,27,34) 122.1315 calculate D2E/DX2 analytically ! ! A56 A(28,27,34) 119.7035 calculate D2E/DX2 analytically ! ! A57 A(27,28,29) 122.4668 calculate D2E/DX2 analytically ! ! A58 A(27,28,31) 118.802 calculate D2E/DX2 analytically ! ! A59 A(29,28,31) 118.7306 calculate D2E/DX2 analytically ! ! A60 A(24,29,28) 119.0715 calculate D2E/DX2 analytically ! ! A61 A(24,29,30) 121.3675 calculate D2E/DX2 analytically ! ! A62 A(28,29,30) 119.5588 calculate D2E/DX2 analytically ! ! A63 A(28,31,32) 117.5473 calculate D2E/DX2 analytically ! ! A64 A(28,31,33) 117.6762 calculate D2E/DX2 analytically ! ! A65 A(32,31,33) 124.7764 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 41.4766 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,23) -165.0636 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 164.1094 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,23) -42.4308 calculate D2E/DX2 analytically ! ! D5 D(37,1,2,3) -75.2667 calculate D2E/DX2 analytically ! ! D6 D(37,1,2,23) 78.1931 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -46.5251 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -170.0739 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,17) 70.7593 calculate D2E/DX2 analytically ! ! D10 D(24,1,6,5) -168.2406 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,7) 68.2106 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,17) -50.9562 calculate D2E/DX2 analytically ! ! D13 D(37,1,6,5) 73.0483 calculate D2E/DX2 analytically ! ! D14 D(37,1,6,7) -50.5005 calculate D2E/DX2 analytically ! ! D15 D(37,1,6,17) -169.6673 calculate D2E/DX2 analytically ! ! D16 D(2,1,24,25) -40.0202 calculate D2E/DX2 analytically ! ! D17 D(2,1,24,29) 141.179 calculate D2E/DX2 analytically ! ! D18 D(6,1,24,25) 79.5512 calculate D2E/DX2 analytically ! ! D19 D(6,1,24,29) -99.2496 calculate D2E/DX2 analytically ! ! D20 D(37,1,24,25) -162.4695 calculate D2E/DX2 analytically ! ! D21 D(37,1,24,29) 18.7296 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -12.3914 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,22) 168.5075 calculate D2E/DX2 analytically ! ! D24 D(23,2,3,4) -166.8302 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,22) 14.0688 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -10.9871 calculate D2E/DX2 analytically ! ! D27 D(22,3,4,5) 168.125 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.4754 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,18) -178.5161 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 30.9318 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 153.3385 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -87.925 calculate D2E/DX2 analytically ! ! D33 D(18,5,6,1) -151.0171 calculate D2E/DX2 analytically ! ! D34 D(18,5,6,7) -28.6104 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,17) 90.1261 calculate D2E/DX2 analytically ! ! D36 D(4,5,18,19) 125.4188 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,20) -116.3083 calculate D2E/DX2 analytically ! ! D38 D(4,5,18,21) 4.1012 calculate D2E/DX2 analytically ! ! D39 D(6,5,18,19) -52.7194 calculate D2E/DX2 analytically ! ! D40 D(6,5,18,20) 65.5535 calculate D2E/DX2 analytically ! ! D41 D(6,5,18,21) -174.037 calculate D2E/DX2 analytically ! ! D42 D(1,6,7,8) 41.0262 calculate D2E/DX2 analytically ! ! D43 D(1,6,7,9) -139.5792 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,8) -80.9881 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,9) 98.4066 calculate D2E/DX2 analytically ! ! D46 D(17,6,7,8) 160.9903 calculate D2E/DX2 analytically ! ! D47 D(17,6,7,9) -19.615 calculate D2E/DX2 analytically ! ! D48 D(6,7,9,10) -179.1266 calculate D2E/DX2 analytically ! ! D49 D(8,7,9,10) 0.2657 calculate D2E/DX2 analytically ! ! D50 D(7,9,10,11) -179.0645 calculate D2E/DX2 analytically ! ! D51 D(7,9,10,15) -57.4162 calculate D2E/DX2 analytically ! ! D52 D(7,9,10,16) 59.2726 calculate D2E/DX2 analytically ! ! D53 D(9,10,11,12) 179.9135 calculate D2E/DX2 analytically ! ! D54 D(9,10,11,13) -60.4501 calculate D2E/DX2 analytically ! ! D55 D(9,10,11,14) 60.318 calculate D2E/DX2 analytically ! ! D56 D(15,10,11,12) 60.8203 calculate D2E/DX2 analytically ! ! D57 D(15,10,11,13) -179.5433 calculate D2E/DX2 analytically ! ! D58 D(15,10,11,14) -58.7751 calculate D2E/DX2 analytically ! ! D59 D(16,10,11,12) -60.8909 calculate D2E/DX2 analytically ! ! D60 D(16,10,11,13) 58.7455 calculate D2E/DX2 analytically ! ! D61 D(16,10,11,14) 179.5136 calculate D2E/DX2 analytically ! ! D62 D(1,24,25,26) -178.8077 calculate D2E/DX2 analytically ! ! D63 D(1,24,25,36) 1.8532 calculate D2E/DX2 analytically ! ! D64 D(29,24,25,26) 0.0027 calculate D2E/DX2 analytically ! ! D65 D(29,24,25,36) -179.3363 calculate D2E/DX2 analytically ! ! D66 D(1,24,29,28) 178.6358 calculate D2E/DX2 analytically ! ! D67 D(1,24,29,30) -0.8255 calculate D2E/DX2 analytically ! ! D68 D(25,24,29,28) -0.1888 calculate D2E/DX2 analytically ! ! D69 D(25,24,29,30) -179.6501 calculate D2E/DX2 analytically ! ! D70 D(24,25,26,27) 0.1385 calculate D2E/DX2 analytically ! ! D71 D(24,25,26,35) -179.7183 calculate D2E/DX2 analytically ! ! D72 D(36,25,26,27) 179.4734 calculate D2E/DX2 analytically ! ! D73 D(36,25,26,35) -0.3834 calculate D2E/DX2 analytically ! ! D74 D(25,26,27,28) -0.0876 calculate D2E/DX2 analytically ! ! D75 D(25,26,27,34) -179.8335 calculate D2E/DX2 analytically ! ! D76 D(35,26,27,28) 179.7695 calculate D2E/DX2 analytically ! ! D77 D(35,26,27,34) 0.0236 calculate D2E/DX2 analytically ! ! D78 D(26,27,28,29) -0.1052 calculate D2E/DX2 analytically ! ! D79 D(26,27,28,31) -179.8253 calculate D2E/DX2 analytically ! ! D80 D(34,27,28,29) 179.6471 calculate D2E/DX2 analytically ! ! D81 D(34,27,28,31) -0.073 calculate D2E/DX2 analytically ! ! D82 D(27,28,29,24) 0.2451 calculate D2E/DX2 analytically ! ! D83 D(27,28,29,30) 179.7163 calculate D2E/DX2 analytically ! ! D84 D(31,28,29,24) 179.9654 calculate D2E/DX2 analytically ! ! D85 D(31,28,29,30) -0.5634 calculate D2E/DX2 analytically ! ! D86 D(27,28,31,32) -0.9354 calculate D2E/DX2 analytically ! ! D87 D(27,28,31,33) 179.1597 calculate D2E/DX2 analytically ! ! D88 D(29,28,31,32) 179.3339 calculate D2E/DX2 analytically ! ! D89 D(29,28,31,33) -0.571 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 0.099265 -0.184089 0.116758 2 7 0 0.182060 -0.427188 1.550113 3 6 0 1.252203 -0.036569 2.331525 4 7 0 2.435197 0.391291 1.658775 5 6 0 2.569705 0.213681 0.398599 6 6 0 1.499962 -0.468060 -0.472771 7 6 0 1.562255 -0.003121 -1.922508 8 8 0 1.074321 1.032147 -2.326269 9 8 0 2.234672 -0.875328 -2.690822 10 6 0 2.370941 -0.517528 -4.093538 11 6 0 3.133027 -1.636046 -4.776274 12 1 0 3.254570 -1.402222 -5.839254 13 1 0 4.127358 -1.760974 -4.335897 14 1 0 2.594981 -2.585463 -4.692394 15 1 0 1.369894 -0.379523 -4.512410 16 1 0 2.894278 0.441503 -4.156941 17 1 0 1.700261 -1.547033 -0.446614 18 6 0 3.848381 0.650927 -0.260187 19 1 0 4.302919 -0.180365 -0.813226 20 1 0 3.649227 1.449540 -0.986175 21 1 0 4.543504 1.016576 0.496847 22 8 0 1.205473 -0.067650 3.546060 23 1 0 -0.685797 -0.516060 2.065043 24 6 0 -0.978561 -1.052504 -0.516256 25 6 0 -1.160425 -2.385385 -0.117861 26 6 0 -2.133569 -3.186143 -0.717950 27 6 0 -2.942239 -2.672359 -1.729660 28 6 0 -2.750304 -1.348298 -2.115911 29 6 0 -1.788244 -0.529929 -1.528418 30 1 0 -1.676145 0.492587 -1.868929 31 7 0 -3.601142 -0.788897 -3.182767 32 8 0 -4.435210 -1.534473 -3.695220 33 8 0 -3.424615 0.386949 -3.496595 34 1 0 -3.707493 -3.266742 -2.213019 35 1 0 -2.264011 -4.214344 -0.394300 36 1 0 -0.540074 -2.791249 0.676010 37 1 0 -0.134265 0.867997 -0.098878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456179 0.000000 3 C 2.501244 1.381446 0.000000 4 N 2.857526 2.399654 1.426580 0.000000 5 C 2.518080 2.727186 2.352581 1.279720 0.000000 6 C 1.546006 2.414662 2.848095 2.481257 1.538963 7 C 2.516286 3.760833 4.265448 3.707179 2.539586 8 O 2.897990 4.236995 4.782138 4.259490 3.214182 9 O 3.594479 4.732819 5.185820 4.534703 3.292827 10 C 4.795653 6.053937 6.539444 5.824019 4.555598 11 C 5.937478 7.084681 7.524402 6.782840 5.524322 12 H 6.849370 8.061870 8.522682 7.752967 6.480046 13 H 6.207917 7.210372 7.462881 6.590277 5.361063 14 H 5.926477 7.032014 7.591794 7.015977 5.809824 15 H 4.804361 6.177978 6.853533 6.309719 5.090133 16 H 5.144702 6.378182 6.710078 5.834023 4.572766 17 H 2.176739 2.746981 3.193792 2.954639 2.137856 18 C 3.859431 4.228643 3.732259 2.397273 1.503395 19 H 4.305298 4.756866 4.383720 3.150551 2.151238 20 H 4.060472 4.687868 4.354466 3.096696 2.147165 21 H 4.619234 4.713386 3.912520 2.487171 2.133114 22 O 3.605187 2.271662 1.215832 2.298846 3.441916 23 H 2.126580 1.013029 2.014142 3.275506 3.729322 24 C 1.522025 2.451110 3.757431 4.297563 3.876902 25 C 2.547071 2.901541 4.163796 4.877998 4.575559 26 C 3.833355 4.256534 5.539185 6.270604 5.909845 27 C 4.341831 5.055586 6.405775 7.055796 6.575731 28 C 3.802662 4.784029 6.125388 6.645588 6.088106 29 C 2.527627 3.656502 4.938307 5.370689 4.822662 30 H 2.748258 3.998594 5.147722 5.418311 4.821484 31 N 4.994564 6.069894 7.384333 7.827565 7.204908 32 O 6.075868 7.075223 8.420928 8.920556 8.299652 33 O 5.079383 6.256211 7.484582 7.804822 7.150833 34 H 5.424207 6.111698 7.462271 8.130476 7.637873 35 H 4.699916 4.909843 6.103088 6.892716 6.603098 36 H 2.742043 2.621891 3.679843 4.466164 4.333276 37 H 1.099054 2.120550 2.940644 3.149401 2.826140 6 7 8 9 10 6 C 0.000000 7 C 1.523741 0.000000 8 O 2.422239 1.213623 0.000000 9 O 2.371796 1.342832 2.262249 0.000000 10 C 3.724380 2.373175 2.684391 1.454029 0.000000 11 C 4.748813 3.643865 4.166539 2.394753 1.515911 12 H 5.722801 4.490247 4.797989 3.351184 2.147325 13 H 4.847533 3.936273 4.600126 2.659492 2.165617 14 H 4.846409 3.925211 4.582363 2.657193 2.164527 15 H 4.042702 2.624172 2.619043 2.076498 1.093890 16 H 4.042836 2.639065 2.648105 2.078131 1.094369 17 H 1.097719 2.140321 3.252241 2.402760 3.848344 18 C 2.610056 2.901286 3.479861 3.292643 4.271147 19 H 2.838177 2.961953 3.766076 2.878539 3.821867 20 H 2.925767 2.709686 2.932612 3.211199 3.893467 21 H 3.522421 3.972518 4.472745 4.367063 5.305199 22 O 4.049452 5.480574 5.975869 6.372621 7.741071 23 H 3.349678 4.606235 4.977809 5.592536 6.875447 24 C 2.546869 3.087798 3.440384 3.883941 4.929738 25 C 3.298448 4.042885 4.642271 4.519633 5.636084 26 C 4.544297 5.024112 5.538160 5.321055 6.229503 27 C 5.115844 5.239513 5.496551 5.563593 6.201702 28 C 4.641065 4.521623 4.509826 5.040259 5.552327 29 C 3.454058 3.414481 3.357221 4.201707 4.886596 30 H 3.599966 3.276558 2.839956 4.223883 4.727380 31 N 5.785178 5.372743 5.090162 5.857150 6.047225 32 O 6.837227 6.438721 6.230289 6.777213 6.893223 33 O 5.841746 5.243927 4.693226 5.854070 5.896006 34 H 6.162684 6.205310 6.431098 6.423121 6.931226 35 H 5.311148 5.891531 6.511730 6.054849 6.988104 36 H 3.298280 4.352671 5.122334 4.765032 6.032612 37 H 2.143721 2.638684 2.539469 3.920360 4.914576 11 12 13 14 15 11 C 0.000000 12 H 1.095159 0.000000 13 H 1.094638 1.774978 0.000000 14 H 1.094496 1.774939 1.776246 0.000000 15 H 2.181080 2.521593 3.089202 2.529704 0.000000 16 H 2.181006 2.521768 2.530498 3.088497 1.767538 17 H 4.561436 5.614037 4.589454 4.461559 4.242985 18 C 5.112437 5.974447 4.744102 5.629359 5.028531 19 H 4.381027 5.277587 3.865017 4.873345 4.725068 20 H 4.914484 5.642755 4.664402 5.579314 4.579866 21 H 6.068908 6.903485 5.589577 6.610570 6.092089 22 O 8.685423 9.698660 8.574964 8.725952 8.066179 23 H 7.914632 8.876355 8.104832 7.791590 6.892561 24 C 5.949238 6.809994 6.415762 5.706163 4.683737 25 C 6.379345 7.293362 6.792817 5.921947 5.453261 26 C 6.827139 7.644748 7.370200 6.206142 5.877865 27 C 6.874930 7.543372 7.589618 6.280617 5.620969 28 C 6.463274 7.065742 7.238845 6.061428 4.863925 29 C 5.999248 6.691352 6.662715 5.783479 4.347490 30 H 6.009315 6.608005 6.696650 5.974016 4.126369 31 N 6.971798 7.377932 7.874285 6.625600 5.162048 32 O 7.645731 7.984178 8.589490 7.177919 5.975027 33 O 6.980885 7.300732 7.896220 6.819142 4.960512 34 H 7.484795 8.068230 8.255837 6.806807 6.277188 35 H 7.414670 8.246835 7.899671 6.688547 6.698503 36 H 6.674846 7.666641 6.925720 6.220183 6.031924 37 H 6.230848 7.042018 6.559364 6.362040 4.826808 16 17 18 19 20 16 H 0.000000 17 H 4.375669 0.000000 18 C 4.017320 3.078993 0.000000 19 H 3.681225 2.962434 1.097043 0.000000 20 H 3.411721 3.615114 1.097499 1.764601 0.000000 21 H 4.970753 3.942872 1.090869 1.790765 1.785089 22 O 7.902374 4.286588 4.689225 5.348856 5.367956 23 H 7.242026 3.614498 5.227554 5.769264 5.653844 24 C 5.521370 2.724976 5.125096 5.361236 5.281806 25 C 6.383265 2.999073 5.858974 5.932434 6.212357 26 C 7.089832 4.178344 7.121543 7.104376 7.416349 27 C 7.046472 4.946249 7.701695 7.716360 7.809626 28 C 6.263425 4.757476 7.140256 7.266981 7.075182 29 C 5.456998 3.791368 5.896980 6.142961 5.811921 30 H 5.111396 4.193226 5.756171 6.108730 5.482208 31 N 6.682319 6.013833 8.130803 8.274009 7.899587 32 O 7.605200 6.942449 9.230021 9.300237 9.033348 33 O 6.353537 6.269531 7.964953 8.199823 7.580933 34 H 7.817499 5.943181 8.732292 8.697808 8.824387 35 H 7.902045 4.778361 7.813461 7.718358 8.209524 36 H 6.752990 2.797760 5.655402 5.699923 6.188489 37 H 5.081520 3.052667 3.991818 4.614972 3.929415 21 22 23 24 25 21 H 0.000000 22 O 4.649269 0.000000 23 H 5.670432 2.443642 0.000000 24 C 5.983366 4.716180 2.652656 0.000000 25 C 6.669783 4.938997 2.912854 1.402985 0.000000 26 C 7.982598 6.249479 4.119519 2.434572 1.395826 27 C 8.637241 7.198698 4.913342 2.819985 2.419734 28 C 8.100541 7.024682 4.736579 2.405299 2.755988 29 C 6.825277 5.909854 3.758795 1.397549 2.413824 30 H 6.674990 6.159521 4.180226 2.168791 3.408068 31 N 9.117815 8.300655 6.009425 3.749361 4.230784 32 O 10.232232 9.295429 6.948085 4.720861 4.923999 33 O 8.935039 8.440578 6.264851 4.115534 4.922219 34 H 9.683447 8.218177 5.915971 3.902426 3.413801 35 H 8.631276 6.690204 4.713431 3.415332 2.153929 36 H 6.354084 4.324594 2.669668 2.153370 1.086182 37 H 4.717890 3.994484 2.627233 2.139009 3.411431 26 27 28 29 30 26 C 0.000000 27 C 1.393369 0.000000 28 C 2.390048 1.392540 0.000000 29 C 2.798496 2.441764 1.392995 0.000000 30 H 3.881629 3.411638 2.145618 1.083537 0.000000 31 N 3.738434 2.468422 1.474801 2.467901 2.659697 32 O 4.109708 2.717936 2.316848 3.565188 3.880302 33 O 4.706873 3.565686 2.317772 2.718840 2.391151 34 H 2.172318 1.082839 2.146175 3.412088 4.286878 35 H 1.085800 2.149627 3.378556 3.884262 4.967425 36 H 2.153670 3.401733 3.842141 3.395733 4.307081 37 H 4.562512 4.803987 3.977945 2.594885 2.377269 31 32 33 34 35 31 N 0.000000 32 O 1.230512 0.000000 33 O 1.229741 2.180050 0.000000 34 H 2.662975 2.393166 3.882917 0.000000 35 H 4.614885 4.774085 5.669492 2.507854 0.000000 36 H 5.316928 5.988257 5.985996 4.313367 2.478452 37 H 4.926957 6.099480 4.754186 5.859489 5.518449 36 37 36 H 0.000000 37 H 3.762341 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 -0.766076 -1.084959 -0.392316 2 7 0 -1.496836 -2.296923 -0.049399 3 6 0 -2.869420 -2.416626 -0.149779 4 7 0 -3.620097 -1.220391 -0.351357 5 6 0 -3.066143 -0.073544 -0.226614 6 6 0 -1.585519 0.107696 0.151948 7 6 0 -1.016749 1.418760 -0.376630 8 8 0 -0.632095 1.582988 -1.515907 9 8 0 -1.007644 2.369386 0.571750 10 6 0 -0.500992 3.670643 0.166490 11 6 0 -0.556012 4.578080 1.379551 12 1 0 -0.179261 5.571185 1.112765 13 1 0 -1.582496 4.686324 1.744032 14 1 0 0.060850 4.183406 2.192961 15 1 0 0.517555 3.541190 -0.210866 16 1 0 -1.117817 4.040813 -0.658219 17 1 0 -1.531108 0.124022 1.248196 18 6 0 -3.906109 1.158889 -0.415721 19 1 0 -3.830416 1.816949 0.458768 20 1 0 -3.551507 1.732483 -1.281604 21 1 0 -4.946439 0.871734 -0.574625 22 8 0 -3.428726 -3.492003 -0.054971 23 1 0 -1.005906 -3.180275 -0.119421 24 6 0 0.643284 -1.124431 0.181012 25 6 0 0.888248 -1.635045 1.464614 26 6 0 2.178600 -1.646932 1.996760 27 6 0 3.249174 -1.146481 1.258588 28 6 0 2.991633 -0.641841 -0.013488 29 6 0 1.713014 -0.623596 -0.565972 30 1 0 1.565481 -0.215393 -1.558774 31 7 0 4.115114 -0.112161 -0.808642 32 8 0 5.233055 -0.127321 -0.294699 33 8 0 3.866757 0.313782 -1.935209 34 1 0 4.261878 -1.143917 1.641946 35 1 0 2.351168 -2.050028 2.990086 36 1 0 0.060691 -2.034979 2.043401 37 1 0 -0.692304 -0.955530 -1.481227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448442 0.2026587 0.1482099 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3755485607 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-13362/598517/Gau-11536.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) = -1082.82080925 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 360 NOA= 80 NOB= 80 NVA= 280 NVB= 280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.19D+02 5.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.62D+01 2.70D+00. 111 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.74D-01 8.93D-02. 111 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.25D-03 6.52D-03. 111 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 8.00D-06 3.13D-04. 96 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 8.07D-09 8.41D-06. 16 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 6.43D-12 2.09D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 5.48D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 670 with 114 vectors. Isotropic polarizability for W= 0.000000 177.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21840 -19.18842 -19.18826 -19.16285 -19.12000 Alpha occ. eigenvalues -- -14.57953 -14.37252 -14.34543 -10.34277 -10.31576 Alpha occ. eigenvalues -- -10.27808 -10.26695 -10.26453 -10.26446 -10.24244 Alpha occ. eigenvalues -- -10.23646 -10.23102 -10.23023 -10.22983 -10.22820 Alpha occ. eigenvalues -- -10.20548 -10.20341 -1.23161 -1.12782 -1.05890 Alpha occ. eigenvalues -- -1.05226 -1.04050 -0.96450 -0.92361 -0.90037 Alpha occ. eigenvalues -- -0.83576 -0.81517 -0.79673 -0.78161 -0.75332 Alpha occ. eigenvalues -- -0.71354 -0.70072 -0.66129 -0.63682 -0.63358 Alpha occ. eigenvalues -- -0.60276 -0.59209 -0.56814 -0.55488 -0.55132 Alpha occ. eigenvalues -- -0.53954 -0.53736 -0.52051 -0.51821 -0.50655 Alpha occ. eigenvalues -- -0.49791 -0.48695 -0.47692 -0.47026 -0.46265 Alpha occ. eigenvalues -- -0.44795 -0.44714 -0.43278 -0.42942 -0.42108 Alpha occ. eigenvalues -- -0.41636 -0.41303 -0.40646 -0.40442 -0.39754 Alpha occ. eigenvalues -- -0.39079 -0.38226 -0.37499 -0.37140 -0.32631 Alpha occ. eigenvalues -- -0.31781 -0.31645 -0.31437 -0.30046 -0.29806 Alpha occ. eigenvalues -- -0.29374 -0.28939 -0.27787 -0.26797 -0.25763 Alpha virt. eigenvalues -- -0.09750 -0.05731 -0.04052 -0.02028 -0.01037 Alpha virt. eigenvalues -- 0.06235 0.07349 0.07672 0.09001 0.09594 Alpha virt. eigenvalues -- 0.10309 0.11384 0.11646 0.12672 0.13221 Alpha virt. eigenvalues -- 0.13905 0.14103 0.14726 0.15127 0.15754 Alpha virt. eigenvalues -- 0.16537 0.17013 0.17353 0.18014 0.18702 Alpha virt. eigenvalues -- 0.20381 0.21103 0.21320 0.22318 0.23326 Alpha virt. eigenvalues -- 0.24563 0.26213 0.27409 0.27779 0.28903 Alpha virt. eigenvalues -- 0.29334 0.29809 0.32388 0.34459 0.35395 Alpha virt. eigenvalues -- 0.39563 0.40779 0.42667 0.43442 0.46170 Alpha virt. eigenvalues -- 0.47618 0.48448 0.49514 0.49866 0.51104 Alpha virt. eigenvalues -- 0.51342 0.52088 0.52209 0.53705 0.54488 Alpha virt. eigenvalues -- 0.55265 0.55579 0.55829 0.56473 0.56681 Alpha virt. eigenvalues -- 0.57188 0.58069 0.58836 0.60565 0.61031 Alpha virt. eigenvalues -- 0.61546 0.62213 0.62694 0.63799 0.64597 Alpha virt. eigenvalues -- 0.65213 0.67279 0.68617 0.69347 0.69994 Alpha virt. eigenvalues -- 0.71095 0.72592 0.73489 0.75247 0.75881 Alpha virt. eigenvalues -- 0.76414 0.76769 0.77808 0.79439 0.79856 Alpha virt. eigenvalues -- 0.80488 0.80858 0.81519 0.82845 0.83541 Alpha virt. eigenvalues -- 0.84333 0.84819 0.86103 0.86408 0.86602 Alpha virt. eigenvalues -- 0.86766 0.87205 0.87889 0.88388 0.88836 Alpha virt. eigenvalues -- 0.90002 0.91196 0.91747 0.91954 0.92606 Alpha virt. eigenvalues -- 0.94160 0.94673 0.94754 0.96260 0.96725 Alpha virt. eigenvalues -- 0.98181 0.99630 1.00277 1.00901 1.03019 Alpha virt. eigenvalues -- 1.04206 1.04877 1.05322 1.06632 1.07703 Alpha virt. eigenvalues -- 1.09591 1.10457 1.11981 1.12928 1.14722 Alpha virt. eigenvalues -- 1.15876 1.18793 1.19772 1.21410 1.24557 Alpha virt. eigenvalues -- 1.24731 1.26860 1.27240 1.28194 1.30152 Alpha virt. eigenvalues -- 1.32365 1.33980 1.36609 1.37779 1.38573 Alpha virt. eigenvalues -- 1.39134 1.40825 1.42624 1.42784 1.43560 Alpha virt. eigenvalues -- 1.44572 1.45522 1.45980 1.47838 1.48236 Alpha virt. eigenvalues -- 1.50010 1.52204 1.54845 1.56111 1.60712 Alpha virt. eigenvalues -- 1.64075 1.65592 1.67043 1.68576 1.69755 Alpha virt. eigenvalues -- 1.70150 1.70892 1.71791 1.72890 1.74135 Alpha virt. eigenvalues -- 1.74792 1.77654 1.78000 1.78894 1.79243 Alpha virt. eigenvalues -- 1.80062 1.81030 1.82442 1.84242 1.84731 Alpha virt. eigenvalues -- 1.85839 1.86005 1.86935 1.87861 1.88394 Alpha virt. eigenvalues -- 1.89701 1.90976 1.91767 1.92902 1.93789 Alpha virt. eigenvalues -- 1.94283 1.96252 1.97411 1.98093 1.99828 Alpha virt. eigenvalues -- 2.00866 2.02095 2.03281 2.04658 2.06309 Alpha virt. eigenvalues -- 2.07964 2.10912 2.11299 2.11727 2.12365 Alpha virt. eigenvalues -- 2.13236 2.13898 2.14659 2.16492 2.16911 Alpha virt. eigenvalues -- 2.17912 2.20811 2.22607 2.23165 2.25579 Alpha virt. eigenvalues -- 2.26721 2.27081 2.28940 2.30493 2.31736 Alpha virt. eigenvalues -- 2.32548 2.36328 2.36713 2.38616 2.39305 Alpha virt. eigenvalues -- 2.40989 2.41916 2.48541 2.49425 2.50525 Alpha virt. eigenvalues -- 2.56239 2.57503 2.57754 2.58391 2.59549 Alpha virt. eigenvalues -- 2.61522 2.61998 2.63149 2.64419 2.65521 Alpha virt. eigenvalues -- 2.66969 2.69459 2.70144 2.71931 2.72414 Alpha virt. eigenvalues -- 2.76897 2.79249 2.80002 2.81043 2.86912 Alpha virt. eigenvalues -- 2.88284 2.90049 2.94406 2.95001 2.96768 Alpha virt. eigenvalues -- 2.99361 3.01762 3.05829 3.14628 3.16233 Alpha virt. eigenvalues -- 3.19262 3.25549 3.39813 3.72309 3.89520 Alpha virt. eigenvalues -- 3.96004 3.96896 4.01832 4.03669 4.06700 Alpha virt. eigenvalues -- 4.10799 4.11480 4.12998 4.14898 4.16844 Alpha virt. eigenvalues -- 4.28042 4.32763 4.34159 4.38356 4.43066 Alpha virt. eigenvalues -- 4.47277 4.49202 4.58867 4.70929 4.71918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040810 0.182982 -0.021468 -0.007296 -0.027474 0.317122 2 N 0.182982 7.247808 0.253806 -0.119170 -0.007099 -0.026883 3 C -0.021468 0.253806 4.239844 0.287056 -0.030175 -0.028949 4 N -0.007296 -0.119170 0.287056 6.968071 0.528125 -0.048864 5 C -0.027474 -0.007099 -0.030175 0.528125 4.668852 0.275255 6 C 0.317122 -0.026883 -0.028949 -0.048864 0.275255 5.466394 7 C -0.036696 0.003704 0.000392 0.001694 -0.019358 0.302014 8 O 0.001641 0.000213 0.000006 -0.000005 0.002030 -0.083032 9 O 0.001645 -0.000028 -0.000005 -0.000051 -0.004188 -0.076802 10 C -0.000181 0.000001 0.000000 0.000002 -0.000045 0.006044 11 C 0.000001 -0.000000 -0.000000 0.000000 0.000005 -0.000095 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000005 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000005 -0.000007 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000022 15 H 0.000079 0.000000 -0.000000 0.000000 -0.000034 0.000070 16 H -0.000017 -0.000000 -0.000000 -0.000000 0.000080 0.000035 17 H -0.031154 0.001041 0.001856 -0.002876 -0.025263 0.334787 18 C 0.003714 -0.000319 0.005832 -0.073384 0.361429 -0.095762 19 H 0.000271 0.000002 -0.000122 0.000528 -0.028115 0.003518 20 H -0.000333 0.000033 -0.000175 0.000224 -0.025390 -0.002569 21 H -0.000057 0.000019 -0.000156 0.007165 -0.023759 0.005777 22 O 0.002354 -0.103363 0.615244 -0.085683 0.002640 -0.000211 23 H -0.035199 0.287482 -0.006503 0.005826 0.000044 0.004686 24 C 0.327821 -0.038419 0.001162 0.000188 0.004831 -0.032905 25 C -0.057538 -0.009968 0.000462 -0.000032 0.000078 -0.007675 26 C 0.005465 0.000323 -0.000001 -0.000000 0.000001 -0.000041 27 C 0.000775 0.000010 0.000000 -0.000000 -0.000000 0.000010 28 C 0.005316 -0.000141 0.000000 -0.000000 0.000001 -0.000282 29 C -0.034475 0.003445 -0.000087 0.000002 -0.000060 -0.004475 30 H -0.007505 0.000104 0.000000 0.000001 -0.000012 -0.000243 31 N -0.000118 0.000000 -0.000000 0.000000 -0.000000 0.000001 32 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 O -0.000010 -0.000000 0.000000 0.000000 -0.000000 -0.000000 34 H 0.000008 0.000000 -0.000000 0.000000 0.000000 0.000000 35 H -0.000159 0.000001 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.011409 0.012157 0.000079 0.000007 -0.000141 0.000021 37 H 0.375661 -0.050182 0.000652 0.000547 -0.001812 -0.054944 7 8 9 10 11 12 1 C -0.036696 0.001641 0.001645 -0.000181 0.000001 -0.000000 2 N 0.003704 0.000213 -0.000028 0.000001 -0.000000 0.000000 3 C 0.000392 0.000006 -0.000005 0.000000 -0.000000 0.000000 4 N 0.001694 -0.000005 -0.000051 0.000002 0.000000 0.000000 5 C -0.019358 0.002030 -0.004188 -0.000045 0.000005 -0.000000 6 C 0.302014 -0.083032 -0.076802 0.006044 -0.000095 0.000005 7 C 4.396707 0.517737 0.240828 -0.014316 0.004403 -0.000042 8 O 0.517737 8.092514 -0.077103 0.001506 0.000859 0.000014 9 O 0.240828 -0.077103 8.289077 0.186325 -0.042765 0.002754 10 C -0.014316 0.001506 0.186325 4.830841 0.371358 -0.029574 11 C 0.004403 0.000859 -0.042765 0.371358 5.088971 0.367830 12 H -0.000042 0.000014 0.002754 -0.029574 0.367830 0.549739 13 H -0.000079 -0.000010 0.000651 -0.029657 0.374078 -0.026436 14 H 0.000015 -0.000009 0.000729 -0.029822 0.374869 -0.026173 15 H -0.003475 0.005909 -0.033472 0.376709 -0.037914 -0.000308 16 H -0.003485 0.005511 -0.034227 0.375486 -0.038695 -0.000251 17 H -0.030230 0.002726 0.006495 -0.000138 -0.000070 0.000000 18 C -0.004364 -0.003340 0.002948 0.000033 -0.000024 0.000000 19 H -0.001742 0.000018 0.002923 -0.000105 -0.000028 0.000000 20 H 0.006385 0.002892 -0.001423 0.000002 -0.000003 -0.000000 21 H 0.000178 -0.000008 0.000064 -0.000003 0.000000 -0.000000 22 O -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000048 -0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C -0.003002 -0.003064 0.000266 -0.000013 -0.000000 0.000000 25 C -0.000166 -0.000025 -0.000037 0.000004 -0.000000 0.000000 26 C -0.000006 -0.000000 -0.000001 0.000000 0.000000 0.000000 27 C -0.000003 0.000002 -0.000000 -0.000000 0.000000 -0.000000 28 C -0.000083 0.000013 0.000005 -0.000004 -0.000000 -0.000000 29 C 0.004480 0.000121 -0.000310 -0.000022 -0.000001 0.000000 30 H 0.000273 0.005037 0.000005 -0.000007 0.000000 -0.000000 31 N 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 O -0.000001 -0.000001 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000125 0.000000 -0.000004 0.000000 0.000000 -0.000000 37 H -0.002261 0.010142 0.000292 0.000003 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000079 -0.000017 -0.031154 0.003714 2 N -0.000000 0.000000 0.000000 -0.000000 0.001041 -0.000319 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.001856 0.005832 4 N -0.000000 -0.000000 0.000000 -0.000000 -0.002876 -0.073384 5 C -0.000005 0.000001 -0.000034 0.000080 -0.025263 0.361429 6 C -0.000007 -0.000022 0.000070 0.000035 0.334787 -0.095762 7 C -0.000079 0.000015 -0.003475 -0.003485 -0.030230 -0.004364 8 O -0.000010 -0.000009 0.005909 0.005511 0.002726 -0.003340 9 O 0.000651 0.000729 -0.033472 -0.034227 0.006495 0.002948 10 C -0.029657 -0.029822 0.376709 0.375486 -0.000138 0.000033 11 C 0.374078 0.374869 -0.037914 -0.038695 -0.000070 -0.000024 12 H -0.026436 -0.026173 -0.000308 -0.000251 0.000000 0.000000 13 H 0.547779 -0.030056 0.004768 -0.005448 0.000009 0.000003 14 H -0.030056 0.544022 -0.005398 0.004829 0.000015 -0.000000 15 H 0.004768 -0.005398 0.562922 -0.043147 -0.000004 0.000022 16 H -0.005448 0.004829 -0.043147 0.572247 0.000026 -0.000123 17 H 0.000009 0.000015 -0.000004 0.000026 0.540722 0.000559 18 C 0.000003 -0.000000 0.000022 -0.000123 0.000559 5.263938 19 H 0.000137 -0.000001 0.000018 -0.000006 0.000865 0.358406 20 H -0.000004 0.000000 -0.000018 0.000551 0.000084 0.358055 21 H 0.000000 -0.000000 0.000000 -0.000004 -0.000143 0.354462 22 O 0.000000 -0.000000 0.000000 -0.000000 0.000014 -0.000100 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000081 0.000033 24 C -0.000000 0.000001 -0.000020 0.000004 -0.006699 -0.000126 25 C -0.000000 -0.000000 -0.000000 -0.000000 0.004981 -0.000003 26 C -0.000000 0.000000 -0.000001 0.000000 -0.000036 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000008 0.000000 28 C -0.000000 0.000000 0.000006 0.000000 0.000008 -0.000000 29 C 0.000000 -0.000000 0.000105 -0.000000 0.000238 -0.000000 30 H 0.000000 -0.000000 0.000042 -0.000003 0.000008 0.000001 31 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 32 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 33 O -0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000000 0.001910 0.000001 37 H 0.000000 0.000000 -0.000005 -0.000001 0.005915 0.000085 19 20 21 22 23 24 1 C 0.000271 -0.000333 -0.000057 0.002354 -0.035199 0.327821 2 N 0.000002 0.000033 0.000019 -0.103363 0.287482 -0.038419 3 C -0.000122 -0.000175 -0.000156 0.615244 -0.006503 0.001162 4 N 0.000528 0.000224 0.007165 -0.085683 0.005826 0.000188 5 C -0.028115 -0.025390 -0.023759 0.002640 0.000044 0.004831 6 C 0.003518 -0.002569 0.005777 -0.000211 0.004686 -0.032905 7 C -0.001742 0.006385 0.000178 -0.000001 -0.000048 -0.003002 8 O 0.000018 0.002892 -0.000008 -0.000000 -0.000000 -0.003064 9 O 0.002923 -0.001423 0.000064 -0.000000 0.000000 0.000266 10 C -0.000105 0.000002 -0.000003 0.000000 -0.000000 -0.000013 11 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000137 -0.000004 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000001 15 H 0.000018 -0.000018 0.000000 0.000000 0.000000 -0.000020 16 H -0.000006 0.000551 -0.000004 -0.000000 -0.000000 0.000004 17 H 0.000865 0.000084 -0.000143 0.000014 -0.000081 -0.006699 18 C 0.358406 0.358055 0.354462 -0.000100 0.000033 -0.000126 19 H 0.537700 -0.030058 -0.020474 0.000002 -0.000001 0.000006 20 H -0.030058 0.525543 -0.020393 0.000001 -0.000000 -0.000004 21 H -0.020474 -0.020393 0.499794 -0.000017 -0.000001 0.000001 22 O 0.000002 0.000001 -0.000017 8.037995 0.007393 -0.000070 23 H -0.000001 -0.000000 -0.000001 0.007393 0.395675 0.001295 24 C 0.000006 -0.000004 0.000001 -0.000070 0.001295 4.846993 25 C 0.000000 -0.000000 0.000000 -0.000017 0.001234 0.519785 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000178 -0.012575 27 C 0.000000 -0.000000 -0.000000 0.000000 -0.000012 -0.034260 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000038 -0.013239 29 C -0.000000 0.000000 0.000000 0.000000 0.000650 0.460236 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000011 -0.035864 31 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003217 32 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 33 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.001391 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.003319 36 H 0.000000 -0.000000 -0.000000 -0.000018 0.000467 -0.043704 37 H 0.000007 -0.000004 -0.000004 0.000043 -0.000531 -0.047721 25 26 27 28 29 30 1 C -0.057538 0.005465 0.000775 0.005316 -0.034475 -0.007505 2 N -0.009968 0.000323 0.000010 -0.000141 0.003445 0.000104 3 C 0.000462 -0.000001 0.000000 0.000000 -0.000087 0.000000 4 N -0.000032 -0.000000 -0.000000 -0.000000 0.000002 0.000001 5 C 0.000078 0.000001 -0.000000 0.000001 -0.000060 -0.000012 6 C -0.007675 -0.000041 0.000010 -0.000282 -0.004475 -0.000243 7 C -0.000166 -0.000006 -0.000003 -0.000083 0.004480 0.000273 8 O -0.000025 -0.000000 0.000002 0.000013 0.000121 0.005037 9 O -0.000037 -0.000001 -0.000000 0.000005 -0.000310 0.000005 10 C 0.000004 0.000000 -0.000000 -0.000004 -0.000022 -0.000007 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000001 0.000000 0.000006 0.000105 0.000042 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 17 H 0.004981 -0.000036 -0.000008 0.000008 0.000238 0.000008 18 C -0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.001234 -0.000178 -0.000012 -0.000038 0.000650 0.000011 24 C 0.519785 -0.012575 -0.034260 -0.013239 0.460236 -0.035864 25 C 4.998917 0.511004 -0.039942 -0.041937 -0.058228 0.005333 26 C 0.511004 4.914094 0.489289 -0.010175 -0.045355 -0.000191 27 C -0.039942 0.489289 5.041183 0.501748 -0.100413 0.005426 28 C -0.041937 -0.010175 0.501748 4.917584 0.458328 -0.029424 29 C -0.058228 -0.045355 -0.100413 0.458328 5.197144 0.341538 30 H 0.005333 -0.000191 0.005426 -0.029424 0.341538 0.499188 31 N 0.000427 0.003642 -0.041601 0.163412 -0.032027 -0.010890 32 O -0.000014 0.001147 0.001380 -0.099246 0.007225 0.000178 33 O -0.000003 -0.000043 0.007334 -0.096732 0.001583 0.017932 34 H 0.004105 -0.037501 0.348133 -0.028719 0.005805 -0.000122 35 H -0.037626 0.362398 -0.037809 0.003230 0.000890 0.000014 36 H 0.356925 -0.040696 0.004436 0.000265 0.006212 -0.000107 37 H 0.006362 -0.000105 -0.000009 0.000229 -0.004226 0.005797 31 32 33 34 35 36 1 C -0.000118 0.000000 -0.000010 0.000008 -0.000159 -0.011409 2 N 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.012157 3 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000079 4 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000007 5 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000141 6 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000021 7 C 0.000001 0.000000 -0.000001 0.000000 -0.000000 0.000125 8 O -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000004 10 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 0.001910 18 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000018 23 H 0.000000 -0.000000 -0.000000 -0.000000 0.000003 0.000467 24 C 0.003217 -0.000007 0.001391 0.000127 0.003319 -0.043704 25 C 0.000427 -0.000014 -0.000003 0.004105 -0.037626 0.356925 26 C 0.003642 0.001147 -0.000043 -0.037501 0.362398 -0.040696 27 C -0.041601 0.001380 0.007334 0.348133 -0.037809 0.004436 28 C 0.163412 -0.099246 -0.096732 -0.028719 0.003230 0.000265 29 C -0.032027 0.007225 0.001583 0.005805 0.000890 0.006212 30 H -0.010890 0.000178 0.017932 -0.000122 0.000014 -0.000107 31 N 5.953035 0.296761 0.292631 -0.011702 -0.000077 0.000005 32 O 0.296761 8.270234 -0.103201 0.017718 0.000002 -0.000000 33 O 0.292631 -0.103201 8.266859 0.000172 0.000001 0.000000 34 H -0.011702 0.017718 0.000172 0.519065 -0.004413 -0.000121 35 H -0.000077 0.000002 0.000001 -0.004413 0.558720 -0.004457 36 H 0.000005 -0.000000 0.000000 -0.000121 -0.004457 0.556151 37 H 0.000001 0.000000 -0.000002 -0.000000 0.000002 0.000317 37 1 C 0.375661 2 N -0.050182 3 C 0.000652 4 N 0.000547 5 C -0.001812 6 C -0.054944 7 C -0.002261 8 O 0.010142 9 O 0.000292 10 C 0.000003 11 C -0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000005 16 H -0.000001 17 H 0.005915 18 C 0.000085 19 H 0.000007 20 H -0.000004 21 H -0.000004 22 O 0.000043 23 H -0.000531 24 C -0.047721 25 C 0.006362 26 C -0.000105 27 C -0.000009 28 C 0.000229 29 C -0.004226 30 H 0.005797 31 N 0.000001 32 O 0.000000 33 O -0.000002 34 H -0.000000 35 H 0.000002 36 H 0.000317 37 H 0.576394 Mulliken charges: 1 1 C 0.005425 2 N -0.637560 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.251976 7 C 0.640421 8 O -0.482292 9 O -0.464589 10 C -0.044427 11 C -0.462777 12 H 0.162442 13 H 0.164275 14 H 0.167000 15 H 0.173145 16 H 0.166637 17 H 0.194438 18 C -0.531976 19 H 0.176252 20 H 0.186603 21 H 0.197557 22 O -0.476207 23 H 0.337794 24 C 0.101049 25 C -0.156404 26 C -0.140459 27 C -0.145673 28 C 0.269876 29 C -0.208323 30 H 0.203482 31 N 0.383282 32 O -0.392176 33 O -0.387909 34 H 0.187446 35 H 0.155957 36 H 0.161577 37 H 0.179356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184781 2 N -0.299766 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.057538 7 C 0.640421 8 O -0.482292 9 O -0.464589 10 C 0.295355 11 C 0.030940 18 C 0.028436 22 O -0.476207 24 C 0.101049 25 C 0.005173 26 C 0.015498 27 C 0.041773 28 C 0.269876 29 C -0.004841 31 N 0.383282 32 O -0.392176 33 O -0.387909 APT charges: 1 1 C 0.412787 2 N -0.770185 3 C 1.376412 4 N -0.712910 5 C 0.579433 6 C -0.200058 7 C 1.075019 8 O -0.659769 9 O -0.884119 10 C 0.569563 11 C 0.039784 12 H -0.007873 13 H -0.000857 14 H -0.000695 15 H -0.040060 16 H -0.044565 17 H 0.017096 18 C -0.106634 19 H 0.021316 20 H 0.022673 21 H 0.025268 22 O -0.829100 23 H 0.181920 24 C -0.005128 25 C -0.020700 26 C -0.038351 27 C -0.026940 28 C -0.082585 29 C -0.049440 30 H 0.117577 31 N 1.155544 32 O -0.641945 33 O -0.614990 34 H 0.097036 35 H 0.027548 36 H 0.062988 37 H -0.045061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.367726 2 N -0.588265 3 C 1.376412 4 N -0.712910 5 C 0.579433 6 C -0.182962 7 C 1.075019 8 O -0.659769 9 O -0.884119 10 C 0.484938 11 C 0.030360 18 C -0.037378 22 O -0.829100 24 C -0.005128 25 C 0.042288 26 C -0.010803 27 C 0.070096 28 C -0.082585 29 C 0.068137 31 N 1.155544 32 O -0.641945 33 O -0.614990 Electronic spatial extent (au): = 7321.9212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= 3.6885 Z= 3.8344 Tot= 5.3252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3358 YY= -122.3013 ZZ= -125.7027 XY= -25.0676 XZ= 8.7895 YZ= 1.2255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5559 YY= 13.4786 ZZ= 10.0772 XY= -25.0676 XZ= 8.7895 YZ= 1.2255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.4060 YYY= 109.1421 ZZZ= 11.8244 XYY= 62.9051 XXY= 74.9705 XXZ= 38.7031 XZZ= 0.6852 YZZ= -16.9766 YYZ= 5.8314 XYZ= 0.0869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6285.5067 YYYY= -3052.5202 ZZZZ= -798.6906 XXXY= -370.7924 XXXZ= 122.7401 YYYX= -206.5477 YYYZ= 20.7858 ZZZX= 19.1242 ZZZY= -15.0778 XXYY= -1621.0292 XXZZ= -1034.4829 YYZZ= -642.7086 XXYZ= -19.2514 YYXZ= -2.8167 ZZXY= -16.7484 N-N= 1.812375548561D+03 E-N=-6.148590216846D+03 KE= 1.073036426692D+03 Exact polarizability: 216.361 17.586 170.798 5.292 -17.265 144.996 Approx polarizability: 314.676 37.648 246.972 11.955 -42.050 271.532 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9767 -0.0006 -0.0004 -0.0003 1.0779 2.6991 Low frequencies --- 17.5260 24.3170 33.7478 Diagonal vibrational polarizability: 85.3261927 105.9454351 94.7724483 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 -- 17.5196 24.3137 33.7472 Red. masses -- 5.4597 4.4601 5.1695 Frc consts -- 0.0010 0.0016 0.0035 IR Inten -- 1.2547 0.4451 2.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.01 2 7 -0.03 -0.03 0.01 0.01 -0.00 0.01 -0.03 -0.01 0.03 3 6 -0.04 -0.02 0.02 0.01 -0.03 -0.01 -0.04 0.02 0.11 4 7 -0.03 -0.01 0.03 -0.00 -0.04 -0.08 0.00 0.02 -0.04 5 6 -0.02 -0.01 0.02 -0.02 -0.03 -0.09 0.02 0.01 -0.11 6 6 -0.01 -0.02 -0.01 -0.05 -0.01 -0.02 0.01 -0.01 -0.03 7 6 -0.00 -0.04 -0.05 -0.03 0.00 0.01 0.06 -0.02 0.02 8 8 -0.09 -0.05 -0.08 -0.06 0.04 0.01 0.15 -0.01 0.05 9 8 0.11 -0.04 -0.05 0.02 -0.04 0.05 0.00 -0.03 0.03 10 6 0.15 -0.07 -0.08 0.06 -0.04 0.10 0.04 -0.03 0.08 11 6 0.34 -0.08 -0.06 0.21 -0.12 0.17 -0.11 -0.02 0.07 12 1 0.37 -0.10 -0.09 0.24 -0.12 0.21 -0.08 -0.02 0.12 13 1 0.39 -0.03 0.05 0.24 -0.09 0.26 -0.15 -0.03 -0.06 14 1 0.41 -0.14 -0.14 0.25 -0.21 0.09 -0.21 -0.02 0.15 15 1 0.10 -0.13 -0.20 0.02 -0.07 0.01 0.09 -0.02 0.21 16 1 0.08 -0.02 -0.01 0.02 0.05 0.17 0.14 -0.03 0.01 17 1 0.01 -0.00 -0.01 -0.09 -0.02 -0.02 -0.04 -0.04 -0.03 18 6 -0.01 -0.01 0.03 -0.03 -0.05 -0.17 0.08 0.02 -0.30 19 1 0.03 -0.00 0.03 -0.08 -0.02 -0.18 0.01 0.09 -0.35 20 1 -0.03 -0.02 0.02 0.01 -0.07 -0.17 0.18 -0.06 -0.32 21 1 -0.02 0.01 0.07 -0.02 -0.06 -0.21 0.08 0.04 -0.37 22 8 -0.04 -0.01 0.01 0.02 -0.03 0.03 -0.07 0.05 0.28 23 1 -0.04 -0.03 -0.00 0.03 0.01 0.06 -0.05 -0.02 0.12 24 6 -0.02 -0.04 -0.00 -0.02 0.05 0.01 -0.00 -0.04 -0.02 25 6 -0.01 -0.09 -0.03 -0.03 0.15 0.05 0.02 -0.08 -0.04 26 6 -0.01 -0.08 -0.03 -0.03 0.19 0.06 0.02 -0.08 -0.05 27 6 -0.03 -0.00 0.01 -0.03 0.14 0.03 0.01 -0.04 -0.05 28 6 -0.04 0.05 0.03 -0.02 0.03 -0.01 -0.01 0.00 -0.02 29 6 -0.04 0.04 0.02 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 30 1 -0.05 0.08 0.04 -0.01 -0.09 -0.05 -0.03 0.03 0.00 31 7 -0.06 0.14 0.07 -0.01 -0.03 -0.05 -0.03 0.06 -0.01 32 8 -0.06 0.15 0.07 -0.02 0.03 -0.03 -0.03 0.07 -0.02 33 8 -0.07 0.21 0.09 0.00 -0.15 -0.09 -0.05 0.11 0.01 34 1 -0.03 0.01 0.01 -0.03 0.17 0.04 0.01 -0.03 -0.05 35 1 -0.00 -0.12 -0.05 -0.04 0.27 0.10 0.04 -0.11 -0.07 36 1 -0.00 -0.14 -0.05 -0.03 0.19 0.08 0.03 -0.11 -0.04 37 1 -0.03 -0.05 -0.01 -0.01 -0.01 -0.00 -0.01 -0.07 -0.01 4 5 6 A A A Frequencies -- 45.4327 55.6206 66.8198 Red. masses -- 9.0935 5.3758 3.6146 Frc consts -- 0.0111 0.0098 0.0095 IR Inten -- 0.1894 2.0042 0.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.02 0.04 -0.12 -0.00 0.01 -0.08 2 7 -0.05 -0.03 -0.01 0.03 0.02 -0.17 0.01 -0.01 -0.12 3 6 -0.05 0.02 -0.03 0.02 0.01 0.07 0.00 -0.01 0.02 4 7 -0.01 0.05 0.03 -0.00 -0.01 0.09 -0.01 -0.02 0.05 5 6 0.03 0.03 0.05 -0.01 0.00 0.02 -0.01 -0.01 0.02 6 6 0.04 -0.03 0.02 0.01 0.01 -0.06 -0.00 -0.01 -0.03 7 6 0.08 -0.05 0.02 -0.04 0.04 -0.05 -0.01 -0.00 -0.03 8 8 0.12 -0.06 0.03 -0.06 0.07 -0.05 -0.14 0.05 -0.06 9 8 0.07 -0.04 0.02 -0.08 0.03 -0.04 0.16 -0.06 0.03 10 6 0.10 -0.05 0.02 -0.17 0.07 -0.02 0.20 -0.07 0.06 11 6 -0.10 0.02 -0.04 0.07 -0.04 0.07 -0.13 0.01 -0.02 12 1 -0.08 0.01 -0.04 -0.01 -0.01 0.08 -0.07 -0.00 0.01 13 1 -0.16 0.02 -0.21 0.15 -0.10 0.31 -0.23 0.02 -0.30 14 1 -0.22 0.07 0.08 0.26 -0.11 -0.10 -0.34 0.08 0.18 15 1 0.16 -0.05 0.18 -0.25 0.11 -0.25 0.30 -0.07 0.32 16 1 0.22 -0.11 -0.09 -0.35 0.14 0.14 0.40 -0.15 -0.12 17 1 0.07 -0.04 0.01 0.07 -0.01 -0.06 0.04 -0.03 -0.04 18 6 0.06 0.07 0.13 -0.03 -0.01 0.03 -0.02 -0.01 0.06 19 1 0.11 0.03 0.15 -0.01 -0.00 0.02 0.02 -0.01 0.06 20 1 0.05 0.09 0.14 -0.06 -0.02 0.02 -0.07 -0.02 0.04 21 1 0.05 0.11 0.15 -0.03 -0.03 0.07 -0.03 -0.01 0.12 22 8 -0.09 0.03 -0.10 0.04 0.02 0.25 0.02 -0.01 0.10 23 1 -0.08 -0.05 -0.05 0.04 0.02 -0.14 0.02 -0.00 -0.12 24 6 -0.00 -0.08 -0.03 0.01 0.01 -0.10 -0.01 0.02 -0.06 25 6 0.00 -0.06 -0.02 -0.04 -0.04 -0.11 -0.05 0.05 -0.04 26 6 -0.00 0.00 -0.01 -0.06 -0.08 -0.07 -0.07 0.07 0.00 27 6 -0.02 0.05 0.00 -0.02 -0.07 -0.01 -0.05 0.05 0.02 28 6 -0.02 0.00 -0.02 0.03 -0.03 -0.01 -0.01 0.02 -0.00 29 6 -0.01 -0.07 -0.04 0.04 0.02 -0.05 0.01 0.00 -0.04 30 1 -0.02 -0.11 -0.05 0.08 0.05 -0.04 0.04 -0.02 -0.06 31 7 -0.04 0.05 -0.01 0.07 -0.02 0.06 0.02 -0.01 0.02 32 8 -0.11 0.48 0.16 0.02 0.08 0.16 0.02 -0.07 0.03 33 8 0.01 -0.34 -0.17 0.15 -0.13 0.00 0.05 0.03 0.03 34 1 -0.03 0.13 0.02 -0.04 -0.10 0.02 -0.06 0.07 0.05 35 1 0.01 0.02 -0.00 -0.09 -0.12 -0.08 -0.10 0.10 0.02 36 1 0.01 -0.07 -0.02 -0.06 -0.05 -0.15 -0.07 0.06 -0.06 37 1 -0.02 -0.05 -0.01 0.02 0.09 -0.11 -0.00 0.05 -0.08 7 8 9 A A A Frequencies -- 79.5541 106.8394 130.6330 Red. masses -- 5.8808 3.3326 4.0199 Frc consts -- 0.0219 0.0224 0.0404 IR Inten -- 0.6853 1.3869 0.7652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.10 -0.02 0.06 -0.01 -0.00 0.00 -0.03 2 7 -0.03 -0.05 -0.10 0.02 0.02 -0.04 0.01 -0.04 -0.17 3 6 -0.04 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 -0.05 4 7 -0.02 0.03 0.07 -0.02 -0.06 0.02 0.02 -0.01 -0.07 5 6 0.03 0.01 0.05 -0.06 -0.03 0.01 0.02 -0.02 0.01 6 6 0.06 -0.06 -0.06 -0.07 0.02 0.01 -0.00 -0.05 0.11 7 6 0.10 -0.06 -0.03 -0.04 0.02 0.03 0.01 -0.02 0.19 8 8 0.29 -0.09 0.03 0.17 -0.04 0.09 -0.03 -0.01 0.17 9 8 -0.09 -0.03 -0.06 -0.16 0.08 -0.02 0.05 -0.01 0.17 10 6 -0.07 -0.02 -0.01 0.14 -0.03 0.01 -0.06 -0.01 -0.03 11 6 0.02 -0.11 0.06 0.09 0.05 -0.05 0.08 0.17 -0.17 12 1 0.02 -0.09 0.10 0.39 -0.06 -0.02 -0.05 0.16 -0.42 13 1 0.04 -0.11 0.13 0.03 0.32 -0.28 0.14 0.16 -0.00 14 1 0.06 -0.18 -0.01 -0.19 -0.05 0.11 0.26 0.37 -0.21 15 1 -0.10 -0.03 -0.08 0.19 -0.24 0.21 -0.11 -0.01 -0.16 16 1 -0.11 0.05 0.05 0.37 0.05 -0.13 -0.19 -0.15 0.00 17 1 0.11 -0.07 -0.06 -0.07 0.02 0.01 -0.02 -0.15 0.11 18 6 0.05 0.05 0.16 -0.12 -0.07 0.03 0.05 -0.01 -0.06 19 1 0.12 -0.01 0.20 -0.15 -0.08 0.04 -0.04 -0.02 -0.04 20 1 0.03 0.09 0.18 -0.13 -0.03 0.04 0.14 -0.01 -0.02 21 1 0.04 0.08 0.20 -0.10 -0.11 0.01 0.06 0.00 -0.17 22 8 -0.08 0.02 0.04 0.08 -0.05 0.02 -0.01 -0.01 0.05 23 1 -0.07 -0.07 -0.13 0.06 0.04 -0.04 0.02 -0.03 -0.16 24 6 -0.01 -0.06 -0.09 -0.02 0.07 -0.01 -0.01 -0.03 -0.04 25 6 -0.05 0.08 -0.02 -0.03 0.02 -0.03 -0.03 -0.00 -0.02 26 6 -0.08 0.20 0.05 -0.03 -0.04 -0.04 -0.04 0.04 0.00 27 6 -0.07 0.18 0.05 -0.02 -0.04 -0.03 -0.03 0.04 0.01 28 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 29 6 0.01 -0.09 -0.08 -0.02 0.07 -0.00 -0.00 -0.04 -0.04 30 1 0.03 -0.17 -0.12 -0.01 0.11 0.01 0.00 -0.06 -0.05 31 7 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 32 8 0.00 -0.09 -0.03 -0.01 -0.00 0.02 -0.01 -0.01 0.00 33 8 -0.01 0.13 0.04 0.02 -0.02 -0.01 -0.01 0.02 0.00 34 1 -0.09 0.28 0.11 -0.01 -0.09 -0.04 -0.04 0.08 0.03 35 1 -0.11 0.32 0.10 -0.03 -0.08 -0.06 -0.05 0.07 0.02 36 1 -0.06 0.10 -0.03 -0.03 0.02 -0.04 -0.03 0.00 -0.03 37 1 -0.00 -0.06 -0.10 -0.02 0.09 -0.01 -0.01 0.13 -0.01 10 11 12 A A A Frequencies -- 160.4409 167.8852 175.5265 Red. masses -- 5.2015 2.5277 5.7226 Frc consts -- 0.0789 0.0420 0.1039 IR Inten -- 3.9732 1.7720 2.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 0.02 0.02 -0.03 -0.02 -0.02 0.01 2 7 -0.06 0.00 0.22 0.03 -0.01 -0.10 -0.03 -0.01 0.03 3 6 -0.06 -0.01 0.08 0.03 -0.02 0.02 -0.04 0.01 0.00 4 7 -0.07 0.00 0.17 -0.01 -0.01 0.19 -0.03 0.02 -0.02 5 6 -0.04 -0.00 0.07 0.01 -0.00 0.06 -0.02 0.01 -0.00 6 6 -0.03 -0.01 0.04 0.03 0.01 -0.01 -0.02 -0.03 0.02 7 6 -0.03 -0.02 0.05 0.03 0.02 -0.01 0.00 -0.06 0.02 8 8 -0.03 -0.03 0.05 0.04 0.03 -0.01 0.01 -0.07 0.02 9 8 -0.02 -0.01 0.04 0.03 0.02 -0.01 0.02 -0.06 0.02 10 6 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.02 -0.06 -0.02 11 6 0.01 0.02 -0.02 -0.00 0.02 0.02 -0.01 -0.05 -0.02 12 1 0.02 0.00 -0.06 -0.05 0.03 0.02 -0.09 -0.02 -0.05 13 1 0.02 0.05 -0.01 0.00 -0.03 0.04 -0.00 -0.11 0.03 14 1 0.02 0.04 -0.01 0.03 0.03 -0.00 0.06 0.00 -0.05 15 1 -0.02 -0.04 0.00 0.00 0.06 -0.01 -0.03 -0.03 -0.04 16 1 -0.02 -0.04 0.00 -0.02 0.03 0.02 -0.06 -0.08 -0.00 17 1 -0.01 -0.03 0.04 0.06 0.02 -0.01 -0.03 -0.05 0.02 18 6 0.02 0.00 -0.13 0.05 -0.01 -0.10 0.01 0.03 0.00 19 1 0.22 0.29 -0.37 0.36 0.32 -0.37 -0.04 -0.03 0.05 20 1 -0.07 -0.32 -0.39 -0.14 -0.37 -0.42 0.07 0.07 0.06 21 1 -0.03 0.03 0.11 -0.02 0.02 0.28 0.01 0.05 -0.08 22 8 -0.05 -0.03 -0.15 0.07 -0.04 -0.07 -0.07 0.02 0.00 23 1 -0.09 -0.01 0.07 0.03 0.00 -0.22 -0.06 -0.03 -0.01 24 6 0.00 -0.00 -0.11 -0.01 0.00 0.02 -0.00 0.06 -0.00 25 6 0.00 0.06 -0.08 -0.03 -0.04 0.00 0.05 -0.17 -0.10 26 6 -0.01 0.05 -0.08 -0.03 -0.02 0.02 0.03 -0.04 -0.06 27 6 -0.01 0.02 -0.09 -0.03 0.01 0.04 -0.02 0.20 0.04 28 6 0.02 -0.02 -0.11 -0.03 0.03 0.05 -0.04 0.30 0.08 29 6 0.02 -0.04 -0.14 -0.02 0.04 0.05 -0.04 0.32 0.10 30 1 0.02 -0.07 -0.15 -0.02 0.05 0.06 -0.07 0.41 0.14 31 7 0.10 0.01 0.01 -0.05 -0.01 0.00 0.04 0.03 0.01 32 8 0.04 -0.02 0.13 -0.03 -0.01 -0.05 0.06 -0.15 -0.02 33 8 0.23 0.08 0.01 -0.10 -0.04 -0.01 0.12 -0.13 -0.07 34 1 -0.02 0.04 -0.08 -0.03 0.01 0.05 -0.02 0.21 0.04 35 1 -0.02 0.10 -0.06 -0.03 -0.05 0.01 0.06 -0.18 -0.12 36 1 -0.01 0.11 -0.07 -0.02 -0.09 -0.03 0.10 -0.42 -0.21 37 1 -0.18 -0.11 0.01 0.05 0.05 -0.02 -0.04 -0.03 0.01 13 14 15 A A A Frequencies -- 189.8036 211.8016 218.2230 Red. masses -- 2.7927 1.8881 2.7971 Frc consts -- 0.0593 0.0499 0.0785 IR Inten -- 6.4931 0.0512 0.2697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.02 0.01 -0.00 0.05 0.01 2 7 0.02 0.02 0.10 -0.01 0.01 -0.05 -0.01 0.01 -0.14 3 6 0.04 -0.02 0.03 -0.01 0.01 -0.04 -0.03 0.03 0.01 4 7 0.02 -0.04 0.02 -0.02 0.00 -0.10 -0.06 0.03 0.15 5 6 -0.01 -0.01 -0.02 -0.04 0.00 -0.02 -0.04 0.03 0.06 6 6 -0.01 0.03 -0.03 -0.05 -0.01 0.01 -0.03 -0.00 0.05 7 6 0.09 0.01 -0.01 -0.00 -0.04 0.01 -0.01 -0.05 0.01 8 8 0.13 0.00 0.00 0.03 -0.07 0.02 -0.01 -0.12 -0.00 9 8 0.17 -0.02 0.02 0.03 -0.04 0.01 0.01 -0.04 -0.02 10 6 0.00 0.04 -0.00 -0.00 -0.04 -0.01 -0.00 -0.05 -0.03 11 6 -0.02 0.02 0.01 -0.02 -0.05 -0.01 -0.03 -0.09 -0.00 12 1 -0.43 0.15 -0.07 -0.18 0.01 -0.04 -0.11 -0.05 0.04 13 1 0.02 -0.34 0.24 -0.00 -0.19 0.08 -0.03 -0.18 0.02 14 1 0.29 0.23 -0.12 0.11 0.04 -0.06 0.01 -0.08 -0.03 15 1 -0.01 0.17 -0.09 -0.01 -0.01 -0.03 0.00 -0.03 -0.03 16 1 -0.11 -0.03 0.05 -0.03 -0.06 -0.00 -0.01 -0.05 -0.02 17 1 -0.02 0.04 -0.03 -0.07 -0.01 0.01 -0.02 0.00 0.05 18 6 -0.08 -0.05 0.02 -0.04 0.02 0.05 0.00 0.04 -0.09 19 1 -0.26 -0.18 0.13 0.38 0.23 -0.15 -0.38 -0.10 0.05 20 1 0.01 0.11 0.16 -0.36 -0.23 -0.24 0.33 0.18 0.14 21 1 -0.03 -0.11 -0.17 -0.12 0.05 0.54 0.08 0.02 -0.53 22 8 0.08 -0.05 -0.01 -0.02 0.03 0.05 -0.01 0.02 -0.05 23 1 0.05 0.04 0.10 -0.00 0.01 0.04 -0.03 0.01 -0.28 24 6 -0.04 0.06 -0.03 -0.01 0.06 0.04 -0.00 0.07 0.05 25 6 -0.07 0.05 -0.03 0.01 0.09 0.05 0.01 0.10 0.06 26 6 -0.07 -0.01 -0.03 0.03 0.00 -0.00 0.04 0.01 0.01 27 6 -0.06 -0.05 -0.04 0.03 -0.07 -0.04 0.05 -0.08 -0.03 28 6 -0.05 0.00 -0.02 0.02 -0.01 -0.01 0.03 -0.02 -0.00 29 6 -0.04 0.05 -0.03 -0.00 0.05 0.03 0.01 0.04 0.04 30 1 -0.04 0.07 -0.02 -0.01 0.06 0.03 0.00 0.06 0.05 31 7 -0.04 -0.01 0.00 0.02 0.00 -0.01 0.03 0.00 -0.01 32 8 -0.05 -0.01 0.03 0.02 0.02 0.01 0.03 0.03 -0.01 33 8 -0.01 -0.00 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 34 1 -0.06 -0.10 -0.05 0.05 -0.14 -0.07 0.07 -0.16 -0.07 35 1 -0.08 -0.04 -0.04 0.04 -0.01 -0.01 0.04 -0.00 0.00 36 1 -0.09 0.08 -0.04 0.01 0.13 0.08 0.01 0.16 0.10 37 1 -0.07 -0.04 -0.02 0.02 0.05 0.02 0.05 0.14 0.03 16 17 18 A A A Frequencies -- 242.6606 270.0161 276.8902 Red. masses -- 3.5581 3.7809 1.7763 Frc consts -- 0.1234 0.1624 0.0802 IR Inten -- 0.4217 8.2068 1.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 -0.06 -0.07 -0.01 0.00 0.02 2 7 0.07 0.01 0.07 -0.02 -0.01 0.06 -0.01 -0.01 -0.04 3 6 0.09 0.01 0.00 -0.03 -0.00 0.03 -0.01 -0.01 -0.01 4 7 0.10 0.01 -0.07 -0.06 -0.01 0.08 0.00 -0.01 -0.01 5 6 0.09 0.01 0.04 -0.00 -0.01 -0.08 -0.02 0.00 0.01 6 6 0.05 -0.02 0.08 0.01 -0.05 -0.17 -0.01 0.02 0.03 7 6 0.00 -0.05 0.03 0.03 -0.01 -0.03 0.05 0.00 0.01 8 8 -0.07 -0.10 0.00 0.05 0.20 0.01 0.03 -0.04 -0.01 9 8 -0.02 -0.02 -0.01 0.00 -0.13 0.10 0.14 0.01 0.00 10 6 -0.05 -0.02 -0.03 -0.11 -0.12 0.02 -0.07 0.08 -0.03 11 6 -0.02 -0.07 0.00 0.03 0.01 -0.09 -0.01 0.02 0.03 12 1 0.32 -0.16 0.14 0.37 -0.14 -0.20 0.47 -0.11 0.21 13 1 -0.05 0.20 -0.17 0.03 0.39 -0.19 -0.05 0.41 -0.18 14 1 -0.28 -0.31 0.08 -0.16 -0.07 0.01 -0.35 -0.32 0.13 15 1 -0.06 -0.01 -0.06 -0.14 -0.11 -0.09 -0.11 0.22 -0.17 16 1 -0.07 -0.01 -0.01 -0.19 -0.21 0.05 -0.23 0.04 0.07 17 1 0.08 -0.04 0.08 -0.01 -0.08 -0.17 -0.02 0.03 0.03 18 6 0.21 0.08 0.02 0.03 0.02 0.03 -0.09 -0.05 -0.01 19 1 0.28 0.08 0.01 0.07 -0.07 0.10 -0.12 -0.01 -0.04 20 1 0.29 0.02 0.02 0.04 0.11 0.09 -0.15 -0.06 -0.04 21 1 0.17 0.21 0.01 0.02 0.08 0.03 -0.07 -0.13 0.02 22 8 0.10 0.00 0.01 -0.03 -0.01 -0.02 -0.03 -0.00 0.00 23 1 0.09 0.02 0.08 -0.06 -0.04 0.01 -0.00 -0.01 -0.03 24 6 -0.03 0.08 -0.03 0.00 0.06 0.01 -0.01 -0.01 0.02 25 6 -0.09 0.08 -0.03 -0.02 0.10 0.03 0.01 -0.01 0.02 26 6 -0.10 -0.00 -0.03 -0.01 0.00 0.01 0.02 0.00 -0.00 27 6 -0.08 -0.06 -0.05 0.03 -0.10 -0.01 0.01 0.01 -0.01 28 6 -0.07 0.01 -0.02 0.03 0.01 0.03 -0.01 0.00 -0.01 29 6 -0.05 0.09 -0.03 0.02 0.09 0.05 -0.01 -0.01 0.00 30 1 -0.05 0.12 -0.02 0.04 0.13 0.07 -0.03 -0.01 0.00 31 7 -0.06 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 32 8 -0.07 -0.02 0.04 0.03 0.03 -0.03 -0.01 -0.01 0.02 33 8 -0.02 -0.01 -0.00 -0.03 -0.02 0.01 0.03 0.01 -0.01 34 1 -0.08 -0.15 -0.08 0.04 -0.23 -0.04 0.01 0.03 -0.02 35 1 -0.11 -0.03 -0.04 -0.03 -0.03 0.00 0.04 0.01 -0.00 36 1 -0.12 0.12 -0.05 -0.03 0.15 0.04 0.03 -0.01 0.03 37 1 -0.07 0.03 0.00 0.07 -0.19 -0.08 -0.00 0.04 0.03 19 20 21 A A A Frequencies -- 299.4582 327.4515 347.9426 Red. masses -- 5.5959 6.0269 3.9563 Frc consts -- 0.2957 0.3807 0.2822 IR Inten -- 2.8598 1.8541 9.5114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 0.03 0.07 0.06 0.04 -0.04 -0.00 2 7 0.04 0.14 0.11 0.05 0.10 -0.05 0.07 -0.07 0.02 3 6 0.05 0.12 0.02 0.07 0.09 -0.00 0.06 0.04 0.01 4 7 -0.03 0.06 -0.01 -0.02 0.05 0.03 0.19 0.07 0.02 5 6 -0.06 0.08 0.00 -0.04 0.07 -0.04 0.13 0.07 0.08 6 6 -0.05 0.03 0.02 -0.03 0.05 -0.04 0.12 -0.00 0.05 7 6 -0.02 -0.05 0.05 -0.01 -0.01 -0.01 0.04 -0.01 0.02 8 8 -0.01 -0.10 0.05 0.04 0.11 0.02 -0.02 0.07 0.01 9 8 0.03 -0.08 0.05 -0.02 -0.10 0.05 -0.07 -0.02 0.01 10 6 -0.05 -0.10 -0.04 -0.04 -0.15 -0.05 0.01 -0.07 -0.02 11 6 -0.02 -0.11 -0.05 -0.02 -0.14 -0.09 -0.00 -0.07 -0.04 12 1 0.10 -0.14 0.01 0.01 -0.15 -0.09 -0.07 -0.05 -0.04 13 1 -0.03 -0.02 -0.10 -0.02 -0.11 -0.10 -0.01 -0.14 -0.03 14 1 -0.12 -0.21 -0.03 -0.04 -0.15 -0.08 0.03 -0.05 -0.05 15 1 -0.07 -0.07 -0.11 -0.06 -0.17 -0.08 0.02 -0.14 0.02 16 1 -0.13 -0.15 -0.01 -0.07 -0.20 -0.05 0.07 -0.07 -0.06 17 1 -0.05 -0.03 0.02 -0.09 0.10 -0.03 0.20 0.00 0.05 18 6 -0.15 0.04 -0.03 -0.06 0.08 -0.01 -0.15 -0.14 -0.04 19 1 -0.19 0.09 -0.06 -0.04 0.06 0.01 -0.38 0.01 -0.14 20 1 -0.22 0.02 -0.07 -0.09 0.11 -0.00 -0.35 -0.16 -0.13 21 1 -0.13 -0.06 0.01 -0.06 0.08 0.02 -0.05 -0.53 -0.00 22 8 0.14 0.08 -0.01 0.20 0.03 0.01 -0.15 0.15 -0.03 23 1 0.01 0.13 0.07 0.04 0.10 -0.05 0.06 -0.07 -0.09 24 6 0.04 0.01 -0.12 -0.01 -0.05 0.11 0.02 0.00 -0.02 25 6 -0.04 -0.08 -0.14 0.10 -0.12 0.08 -0.01 0.04 -0.01 26 6 -0.10 -0.04 -0.00 0.14 -0.01 -0.00 -0.02 0.02 -0.00 27 6 -0.02 0.04 0.15 0.01 0.13 -0.07 -0.02 -0.04 -0.03 28 6 0.10 -0.06 0.08 -0.10 -0.01 -0.10 -0.02 0.02 -0.01 29 6 0.14 -0.09 -0.04 -0.10 -0.12 -0.04 -0.01 0.05 -0.01 30 1 0.25 -0.11 -0.06 -0.20 -0.20 -0.05 -0.02 0.08 0.00 31 7 0.05 -0.01 0.02 -0.10 -0.02 -0.02 -0.03 -0.00 0.01 32 8 0.12 0.07 -0.13 -0.18 -0.10 0.16 -0.04 -0.02 0.03 33 8 -0.13 -0.03 0.05 0.07 0.04 -0.03 -0.02 -0.01 0.00 34 1 -0.07 0.13 0.29 0.02 0.30 -0.13 -0.00 -0.09 -0.06 35 1 -0.21 -0.04 0.02 0.25 0.01 -0.01 -0.02 0.02 0.00 36 1 -0.08 -0.10 -0.23 0.16 -0.18 0.13 -0.03 0.06 -0.02 37 1 -0.09 0.07 -0.05 0.14 0.10 0.06 0.00 -0.04 -0.01 22 23 24 A A A Frequencies -- 384.7681 409.2722 440.3577 Red. masses -- 4.1546 7.6908 3.3700 Frc consts -- 0.3624 0.7590 0.3850 IR Inten -- 5.3875 1.1686 1.3639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.00 -0.01 0.06 0.00 -0.02 -0.02 2 7 -0.05 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 0.01 0.01 3 6 -0.04 -0.07 -0.02 0.06 0.03 0.00 0.00 0.02 0.00 4 7 -0.00 -0.05 -0.04 0.07 0.04 0.01 -0.01 0.01 0.00 5 6 -0.01 -0.05 0.06 0.04 0.05 -0.00 -0.01 0.01 -0.02 6 6 -0.01 0.04 0.08 0.02 0.01 -0.00 0.00 -0.01 -0.01 7 6 -0.00 0.08 0.06 0.02 -0.03 -0.05 0.00 0.00 0.02 8 8 0.04 0.22 0.10 0.00 -0.02 -0.06 -0.01 -0.01 0.01 9 8 0.04 0.09 0.01 -0.03 -0.07 -0.00 0.00 0.02 0.00 10 6 0.05 0.01 -0.20 -0.04 -0.05 0.08 0.01 0.01 -0.01 11 6 -0.05 -0.23 -0.08 0.02 0.06 0.01 -0.00 -0.01 0.00 12 1 -0.10 -0.11 0.28 0.04 0.01 -0.17 -0.01 0.00 0.04 13 1 -0.09 -0.45 -0.14 0.04 0.17 0.04 -0.01 -0.03 -0.01 14 1 -0.11 -0.46 -0.14 0.05 0.18 0.04 -0.01 -0.03 -0.01 15 1 0.05 -0.02 -0.21 -0.03 -0.05 0.09 0.01 0.01 -0.01 16 1 0.03 -0.03 -0.20 -0.01 -0.04 0.07 0.01 0.01 -0.02 17 1 0.00 0.07 0.08 0.01 0.09 -0.00 -0.01 -0.04 -0.01 18 6 0.06 -0.02 0.01 -0.03 0.01 -0.01 -0.02 0.02 -0.00 19 1 0.08 -0.00 -0.01 -0.07 0.03 -0.01 -0.01 0.00 0.01 20 1 0.15 -0.08 0.01 -0.09 0.03 -0.02 -0.04 0.04 0.00 21 1 0.05 0.06 -0.04 -0.01 -0.07 0.01 -0.02 0.01 0.02 22 8 -0.05 -0.07 0.01 0.05 0.03 -0.00 0.04 -0.00 0.00 23 1 0.02 0.02 0.09 0.04 -0.01 -0.05 -0.03 -0.01 -0.04 24 6 -0.03 -0.00 0.01 -0.09 -0.07 0.18 0.01 -0.08 -0.02 25 6 -0.05 -0.02 0.01 -0.24 -0.12 0.18 0.02 -0.17 -0.05 26 6 -0.05 -0.02 0.01 -0.21 -0.09 0.07 -0.04 0.23 0.11 27 6 -0.03 -0.00 0.02 -0.21 -0.02 0.03 0.01 -0.09 -0.03 28 6 0.02 -0.00 0.00 -0.02 0.01 -0.03 0.03 -0.19 -0.08 29 6 -0.00 -0.02 0.02 -0.09 -0.09 0.11 -0.03 0.17 0.09 30 1 -0.01 -0.01 0.02 -0.23 -0.16 0.10 -0.10 0.49 0.23 31 7 0.05 0.02 -0.02 0.13 0.08 -0.14 0.01 -0.07 -0.05 32 8 0.07 0.04 -0.05 0.13 0.09 -0.15 -0.01 0.04 0.02 33 8 0.04 0.02 -0.02 0.26 0.12 -0.17 0.01 0.04 -0.00 34 1 -0.05 -0.01 0.06 -0.25 -0.05 0.14 0.01 -0.09 -0.03 35 1 -0.05 -0.01 0.01 -0.09 -0.10 0.05 -0.09 0.54 0.24 36 1 -0.06 -0.01 0.01 -0.26 -0.12 0.15 0.04 -0.29 -0.10 37 1 -0.07 0.09 0.06 0.09 0.00 0.07 -0.00 -0.03 -0.02 25 26 27 A A A Frequencies -- 465.4661 495.6197 511.8152 Red. masses -- 3.9853 3.6932 5.4940 Frc consts -- 0.5087 0.5345 0.8479 IR Inten -- 5.9393 8.8646 4.4288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.09 0.06 -0.03 -0.11 -0.08 -0.16 0.00 2 7 -0.05 0.05 -0.04 -0.12 0.16 -0.01 0.02 -0.18 0.01 3 6 -0.02 -0.04 -0.06 -0.08 0.09 -0.06 0.05 -0.07 -0.02 4 7 0.02 -0.03 -0.10 -0.12 0.04 -0.05 0.06 0.07 -0.09 5 6 -0.03 -0.04 0.25 0.02 -0.04 0.13 -0.13 0.15 0.14 6 6 -0.01 0.07 0.12 0.12 -0.05 -0.00 -0.02 -0.01 0.06 7 6 -0.01 0.00 -0.15 0.02 -0.01 0.02 0.04 -0.01 -0.02 8 8 0.09 0.08 -0.11 -0.01 -0.01 0.01 0.01 0.07 -0.02 9 8 0.00 -0.13 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.02 10 6 -0.06 -0.11 0.10 0.01 0.01 -0.01 0.00 0.01 0.00 11 6 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 12 1 0.06 -0.04 -0.25 -0.01 0.01 0.03 0.00 0.01 -0.00 13 1 0.04 0.21 0.04 -0.00 -0.02 -0.00 0.00 0.01 0.01 14 1 0.05 0.19 0.05 -0.00 -0.02 -0.00 0.01 0.02 0.01 15 1 -0.06 -0.06 0.07 0.01 0.00 0.00 0.01 0.01 0.02 16 1 -0.07 -0.10 0.11 0.02 0.02 -0.01 0.02 0.03 -0.00 17 1 0.20 0.32 0.10 0.26 -0.16 -0.01 0.12 0.03 0.05 18 6 0.05 -0.05 0.00 0.00 -0.11 -0.00 -0.16 0.27 -0.03 19 1 -0.08 0.14 -0.13 -0.16 0.03 -0.10 -0.26 0.40 -0.13 20 1 0.27 -0.26 -0.06 0.05 -0.21 -0.06 -0.04 0.12 -0.09 21 1 0.07 -0.01 -0.18 0.06 -0.25 -0.10 -0.15 0.29 -0.14 22 8 -0.04 -0.03 0.02 0.12 -0.00 0.01 0.13 -0.11 0.03 23 1 0.06 0.09 0.26 -0.17 0.09 0.59 -0.01 -0.20 -0.11 24 6 -0.02 0.06 -0.01 0.03 -0.15 -0.04 -0.03 -0.16 -0.07 25 6 0.03 -0.03 -0.05 -0.01 0.03 0.05 0.01 0.04 0.02 26 6 0.01 0.03 -0.01 0.00 0.02 0.03 0.02 0.05 -0.01 27 6 0.01 0.03 0.01 0.02 -0.08 -0.02 0.03 -0.07 -0.07 28 6 0.02 -0.07 -0.03 -0.02 0.11 0.06 -0.03 0.12 0.04 29 6 0.00 0.02 -0.01 0.00 -0.00 0.04 -0.05 -0.01 -0.01 30 1 0.02 0.08 0.01 -0.01 0.02 0.05 -0.07 0.01 -0.00 31 7 0.02 -0.04 0.01 -0.03 0.07 -0.00 0.03 0.05 0.07 32 8 0.02 0.02 0.00 -0.03 -0.03 -0.00 0.08 -0.00 -0.03 33 8 -0.03 -0.00 0.04 0.03 -0.01 -0.05 -0.03 -0.06 0.05 34 1 0.00 0.11 0.04 0.04 -0.22 -0.07 0.06 -0.20 -0.16 35 1 -0.02 0.07 0.01 0.01 0.05 0.04 0.03 0.09 0.01 36 1 0.04 -0.07 -0.06 -0.03 0.15 0.12 0.03 0.13 0.10 37 1 -0.11 0.20 0.09 0.08 -0.06 -0.11 -0.14 -0.15 -0.01 28 29 30 A A A Frequencies -- 542.0707 562.9676 579.6839 Red. masses -- 6.1510 1.9136 2.6565 Frc consts -- 1.0649 0.3573 0.5260 IR Inten -- 2.9868 69.1390 15.1354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 -0.02 0.03 0.02 0.05 -0.08 -0.11 2 7 -0.07 0.08 -0.06 -0.04 0.00 -0.08 0.04 -0.03 -0.01 3 6 -0.04 0.03 0.02 0.01 -0.09 0.01 0.05 0.00 -0.05 4 7 0.01 0.03 0.06 0.08 0.02 0.07 -0.01 -0.00 0.00 5 6 0.12 -0.00 -0.14 0.04 0.06 -0.08 -0.06 0.00 0.12 6 6 0.05 0.03 0.01 0.02 0.06 0.00 0.01 -0.08 -0.10 7 6 0.04 -0.00 0.02 0.02 0.00 0.01 -0.01 -0.01 0.03 8 8 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.03 9 8 -0.02 -0.00 0.01 -0.02 -0.00 0.02 0.01 0.02 0.01 10 6 -0.01 -0.02 0.01 -0.01 -0.03 0.01 0.02 0.05 -0.03 11 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 12 1 -0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.03 0.08 13 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.00 14 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 15 1 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.02 0.04 -0.03 16 1 0.01 -0.02 -0.00 -0.00 -0.03 0.00 0.01 0.04 -0.02 17 1 -0.10 0.05 0.02 -0.07 0.08 0.01 0.15 -0.22 -0.10 18 6 0.04 -0.09 0.00 -0.03 0.07 -0.01 -0.03 0.04 -0.00 19 1 0.08 -0.20 0.09 -0.00 0.00 0.04 -0.12 0.17 -0.09 20 1 -0.17 0.08 0.03 -0.13 0.16 0.01 0.13 -0.11 -0.04 21 1 0.06 -0.21 0.14 -0.03 0.02 0.05 -0.02 0.07 -0.13 22 8 0.04 -0.02 -0.01 -0.04 -0.08 -0.02 -0.01 0.04 -0.00 23 1 -0.04 0.08 0.26 0.15 0.04 0.90 0.07 -0.06 0.68 24 6 -0.04 -0.06 0.04 -0.00 -0.01 -0.03 -0.03 0.12 0.08 25 6 -0.01 -0.04 0.06 0.01 0.00 -0.03 -0.01 -0.00 0.04 26 6 0.02 0.05 -0.06 -0.00 0.00 0.00 0.02 -0.05 -0.04 27 6 -0.10 0.05 -0.21 0.03 -0.01 0.03 -0.04 0.10 -0.01 28 6 -0.10 0.05 -0.12 0.02 -0.00 0.03 0.00 -0.10 -0.08 29 6 -0.16 0.02 -0.10 0.03 0.00 0.01 -0.04 0.03 0.01 30 1 -0.36 0.01 -0.07 0.07 0.03 0.02 -0.08 -0.03 -0.00 31 7 0.12 -0.03 0.16 -0.02 0.01 -0.02 0.03 -0.08 -0.01 32 8 0.25 0.06 -0.04 -0.03 -0.01 0.00 0.03 0.03 0.01 33 8 -0.13 -0.12 0.21 0.02 0.01 -0.03 -0.02 0.01 0.04 34 1 -0.05 0.08 -0.34 0.02 -0.02 0.06 -0.05 0.23 0.02 35 1 0.18 0.13 -0.06 -0.05 0.02 0.02 0.08 -0.14 -0.08 36 1 0.03 -0.02 0.13 0.00 0.06 0.01 0.02 -0.10 0.03 37 1 0.03 0.09 0.07 -0.03 0.06 0.02 0.15 -0.20 -0.11 31 32 33 A A A Frequencies -- 598.0746 626.3843 686.4610 Red. masses -- 4.5914 6.1667 5.3667 Frc consts -- 0.9676 1.4255 1.4900 IR Inten -- 6.2026 9.7197 10.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.01 0.20 -0.07 0.23 0.01 0.10 -0.17 2 7 0.15 0.01 -0.01 0.01 -0.06 -0.06 -0.03 0.10 0.07 3 6 0.16 0.01 -0.01 -0.04 0.02 -0.02 -0.06 -0.12 -0.01 4 7 0.02 -0.12 0.06 -0.16 0.01 0.00 0.11 0.00 -0.04 5 6 -0.13 -0.08 0.03 -0.06 -0.02 -0.05 0.03 0.04 0.08 6 6 -0.14 0.03 -0.06 0.05 -0.07 0.10 0.06 0.11 -0.15 7 6 -0.16 0.04 -0.04 0.07 -0.05 -0.00 -0.09 0.09 0.00 8 8 0.05 -0.02 0.02 -0.00 0.07 -0.02 -0.00 -0.11 0.01 9 8 0.05 -0.01 0.02 -0.01 -0.01 -0.05 0.01 0.02 0.09 10 6 0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 11 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.03 -0.02 12 1 0.00 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 13 1 -0.01 -0.00 -0.01 0.01 0.03 0.02 -0.01 -0.05 -0.04 14 1 -0.01 -0.01 0.01 0.01 0.03 0.01 -0.02 -0.05 -0.02 15 1 -0.01 0.05 -0.05 0.01 0.01 0.02 -0.02 -0.04 -0.02 16 1 -0.05 -0.02 0.03 0.03 0.04 -0.01 -0.04 -0.07 0.02 17 1 -0.16 0.09 -0.06 -0.11 0.08 0.11 0.24 -0.03 -0.16 18 6 0.03 -0.01 0.01 -0.06 0.05 -0.02 -0.02 0.06 0.01 19 1 0.14 -0.00 -0.00 -0.03 0.02 0.01 -0.11 0.15 -0.06 20 1 0.27 -0.11 0.03 -0.08 0.08 -0.01 0.02 -0.02 -0.03 21 1 -0.03 0.28 -0.09 -0.07 0.06 0.01 0.00 0.01 -0.06 22 8 -0.12 0.17 -0.03 0.02 -0.01 0.01 -0.08 -0.14 0.02 23 1 0.29 0.05 0.48 -0.09 -0.14 0.29 0.05 0.18 -0.48 24 6 0.05 -0.14 -0.04 0.27 0.05 -0.01 0.04 0.04 -0.01 25 6 0.01 -0.07 0.01 0.08 0.02 0.00 0.13 -0.02 0.05 26 6 -0.02 0.07 0.06 -0.06 -0.11 0.21 0.07 -0.07 0.26 27 6 -0.03 -0.10 -0.07 -0.22 -0.03 0.02 -0.09 -0.05 0.03 28 6 -0.04 0.12 0.02 -0.04 0.01 -0.06 -0.13 -0.01 0.01 29 6 -0.00 -0.05 -0.04 0.09 0.13 -0.24 -0.06 0.03 -0.14 30 1 -0.07 -0.00 -0.01 0.03 0.13 -0.23 -0.05 -0.01 -0.16 31 7 -0.01 0.09 0.05 -0.01 -0.01 -0.02 -0.02 -0.01 0.02 32 8 0.02 -0.03 -0.02 -0.02 0.00 -0.01 0.02 0.03 -0.07 33 8 -0.00 -0.04 -0.00 -0.02 0.01 -0.02 0.06 0.01 0.01 34 1 0.00 -0.21 -0.15 -0.20 0.02 -0.05 0.00 0.00 -0.20 35 1 0.01 0.22 0.12 -0.02 -0.10 0.21 0.10 -0.11 0.24 36 1 -0.02 0.05 0.06 -0.15 0.11 -0.26 0.06 -0.08 -0.08 37 1 0.07 0.07 -0.01 0.21 0.02 0.24 0.07 -0.07 -0.19 34 35 36 A A A Frequencies -- 698.1803 707.7963 734.8390 Red. masses -- 4.8821 2.8132 5.9509 Frc consts -- 1.4021 0.8304 1.8933 IR Inten -- 19.8906 12.8264 2.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 -0.00 -0.07 -0.05 0.01 -0.04 0.14 -0.10 2 7 0.02 0.06 0.05 -0.02 -0.04 -0.03 0.08 0.13 0.04 3 6 -0.05 -0.10 -0.02 0.00 0.04 -0.00 0.07 -0.05 0.02 4 7 -0.03 -0.02 -0.03 -0.00 0.03 0.01 -0.05 -0.13 0.00 5 6 -0.03 0.00 0.03 0.02 0.01 -0.00 -0.14 -0.07 -0.04 6 6 0.10 0.02 -0.03 -0.03 -0.05 0.00 0.09 -0.06 0.08 7 6 0.07 0.01 0.02 0.03 -0.03 0.01 0.41 -0.15 0.11 8 8 -0.02 -0.03 -0.01 -0.01 0.03 0.01 -0.09 0.07 -0.04 9 8 -0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.08 0.00 -0.09 10 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.02 -0.00 0.00 11 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 12 1 -0.00 -0.01 -0.01 0.00 0.02 0.02 0.03 -0.02 -0.05 13 1 0.00 -0.01 -0.00 0.00 0.01 0.01 0.03 0.07 0.08 14 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 0.01 -0.02 15 1 -0.00 -0.04 0.02 0.01 0.02 0.00 0.03 -0.04 0.14 16 1 0.01 -0.02 -0.01 0.02 0.03 -0.01 0.12 0.04 -0.08 17 1 0.15 -0.04 -0.03 -0.05 -0.07 0.01 0.09 -0.30 0.08 18 6 -0.06 0.08 -0.01 0.03 -0.04 0.01 -0.07 0.04 -0.01 19 1 -0.09 0.13 -0.04 0.01 -0.04 0.00 0.13 -0.02 0.02 20 1 -0.02 0.04 -0.02 0.00 -0.03 0.00 0.08 0.02 0.04 21 1 -0.06 0.10 -0.04 0.04 -0.09 0.01 -0.15 0.33 -0.01 22 8 -0.09 -0.10 0.02 0.05 0.03 -0.01 -0.10 0.04 -0.01 23 1 0.05 0.09 -0.19 -0.04 -0.07 0.22 0.24 0.23 -0.07 24 6 0.08 0.12 0.13 -0.09 0.20 0.05 -0.07 -0.00 -0.02 25 6 -0.11 -0.13 0.03 0.06 -0.06 -0.08 0.03 -0.00 0.00 26 6 -0.09 0.16 -0.10 0.00 0.12 0.10 0.04 -0.02 0.04 27 6 -0.02 -0.04 -0.14 0.04 -0.10 0.01 0.03 -0.01 0.02 28 6 0.13 0.13 -0.05 -0.07 0.06 0.08 -0.07 -0.06 0.02 29 6 0.13 -0.09 0.04 -0.04 -0.09 -0.06 -0.08 -0.02 0.00 30 1 0.05 -0.35 -0.05 0.10 -0.43 -0.22 -0.06 0.08 0.04 31 7 0.03 0.04 -0.02 -0.02 -0.01 0.01 -0.03 0.06 0.05 32 8 -0.02 -0.05 0.10 0.00 0.02 -0.04 0.01 0.00 -0.06 33 8 -0.11 -0.02 -0.02 0.05 0.01 0.01 0.06 -0.02 0.01 34 1 -0.06 -0.33 -0.06 0.12 -0.37 -0.18 0.04 0.16 -0.02 35 1 0.09 0.07 -0.17 -0.05 -0.12 0.01 -0.01 0.09 0.09 36 1 -0.07 -0.42 -0.11 0.14 -0.48 -0.26 0.05 0.08 0.09 37 1 0.25 0.01 0.00 -0.05 -0.04 0.01 -0.08 0.20 -0.09 37 38 39 A A A Frequencies -- 750.4235 773.3400 815.1185 Red. masses -- 5.0516 8.6966 2.2018 Frc consts -- 1.6761 3.0644 0.8619 IR Inten -- 23.6604 21.8853 5.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.03 0.02 -0.14 0.00 -0.04 0.04 2 7 -0.02 -0.04 0.00 -0.02 0.05 -0.13 -0.01 -0.06 -0.04 3 6 -0.02 0.00 -0.05 -0.04 0.06 0.66 0.00 0.04 0.10 4 7 0.00 0.05 0.01 0.07 -0.02 -0.21 -0.02 -0.02 -0.05 5 6 0.04 0.03 0.02 -0.02 -0.01 0.03 -0.05 -0.01 0.03 6 6 -0.02 -0.02 -0.05 -0.00 -0.11 0.10 0.01 0.09 -0.06 7 6 -0.03 0.00 -0.00 -0.14 -0.05 -0.03 0.09 0.08 -0.00 8 8 0.00 -0.01 0.01 0.04 0.06 0.05 -0.01 -0.06 -0.07 9 8 0.00 -0.00 0.01 0.04 -0.05 -0.09 -0.01 0.05 0.13 10 6 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.07 0.01 0.00 11 6 0.00 0.01 0.00 0.00 0.03 0.03 -0.03 -0.02 -0.05 12 1 -0.01 0.02 0.03 -0.00 0.02 -0.02 0.13 -0.05 0.08 13 1 -0.00 -0.02 -0.01 -0.01 0.05 -0.00 0.11 0.05 0.32 14 1 -0.01 -0.01 0.00 -0.01 0.08 0.07 0.16 -0.32 -0.33 15 1 0.00 0.01 -0.02 0.01 0.08 -0.06 0.09 -0.04 0.44 16 1 -0.00 0.01 -0.00 -0.02 0.07 0.04 0.24 -0.22 -0.33 17 1 -0.02 -0.02 -0.05 0.28 -0.21 0.08 0.01 0.16 -0.06 18 6 0.02 -0.01 0.01 -0.02 0.03 -0.02 0.00 -0.04 0.01 19 1 -0.07 0.04 -0.02 0.07 -0.10 0.08 0.06 -0.02 -0.01 20 1 -0.01 -0.04 -0.02 -0.16 0.18 0.02 0.13 -0.11 0.02 21 1 0.06 -0.13 -0.01 -0.04 0.04 0.12 -0.02 0.09 -0.03 22 8 0.02 -0.02 0.02 -0.02 -0.04 -0.19 0.02 0.03 -0.03 23 1 -0.05 -0.06 0.02 -0.09 0.00 0.16 -0.07 -0.10 0.05 24 6 -0.02 0.15 0.06 0.02 0.04 0.03 -0.00 0.00 0.00 25 6 0.01 -0.05 -0.03 -0.00 -0.02 0.05 0.00 0.01 -0.02 26 6 -0.00 -0.02 -0.02 0.01 -0.01 0.04 -0.01 0.00 -0.01 27 6 0.01 -0.07 -0.02 -0.03 0.00 -0.02 0.00 -0.00 0.00 28 6 0.03 -0.18 -0.08 0.02 -0.02 -0.04 -0.00 -0.01 0.00 29 6 0.01 -0.04 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.00 30 1 -0.02 0.20 0.08 -0.02 -0.01 0.00 0.01 -0.02 -0.01 31 7 -0.07 0.40 0.17 0.01 0.06 0.01 -0.00 0.00 0.00 32 8 0.02 -0.12 -0.05 0.01 -0.02 0.02 -0.00 0.00 -0.01 33 8 0.02 -0.11 -0.05 -0.02 -0.02 -0.02 0.00 -0.00 0.00 34 1 -0.09 0.53 0.24 -0.03 0.05 -0.02 -0.00 0.01 0.02 35 1 -0.09 0.43 0.18 0.08 -0.02 0.03 -0.03 0.01 -0.01 36 1 -0.02 0.10 0.02 0.00 -0.09 0.01 -0.00 0.01 -0.02 37 1 0.05 -0.09 0.02 0.03 0.07 -0.13 0.03 -0.08 0.04 40 41 42 A A A Frequencies -- 819.4090 828.0571 832.0932 Red. masses -- 1.7824 5.6680 1.5714 Frc consts -- 0.7051 2.2898 0.6411 IR Inten -- 3.2522 29.4417 13.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.21 -0.02 -0.05 0.01 0.01 0.01 2 7 -0.01 0.03 0.02 -0.07 -0.03 -0.02 0.00 -0.00 -0.00 3 6 -0.00 -0.02 -0.06 0.02 0.05 0.01 -0.01 -0.00 0.02 4 7 0.04 0.02 0.03 0.11 -0.01 0.00 -0.00 0.01 -0.01 5 6 0.03 0.02 -0.01 -0.04 0.02 0.03 0.01 0.01 0.01 6 6 -0.05 -0.05 0.02 -0.13 0.05 -0.08 -0.00 -0.02 -0.02 7 6 -0.06 -0.06 0.00 0.19 -0.03 0.05 0.00 -0.01 0.00 8 8 0.01 0.04 0.05 -0.04 -0.00 -0.03 -0.00 0.00 0.00 9 8 0.04 -0.05 -0.08 -0.06 0.03 0.02 -0.00 -0.01 0.00 10 6 -0.05 0.03 -0.03 0.04 -0.01 0.01 0.01 0.01 -0.01 11 6 -0.04 0.03 0.02 0.03 -0.01 -0.00 0.00 0.01 0.00 12 1 0.16 -0.04 0.03 -0.10 0.04 0.00 -0.00 0.02 0.03 13 1 0.13 0.21 0.43 -0.08 -0.13 -0.26 -0.00 -0.01 -0.00 14 1 0.20 -0.20 -0.27 -0.13 0.12 0.17 -0.01 -0.01 0.00 15 1 0.14 0.11 0.45 -0.08 -0.08 -0.27 0.00 0.00 -0.01 16 1 0.29 -0.13 -0.36 -0.16 0.10 0.20 0.00 0.00 -0.01 17 1 -0.06 -0.10 0.02 -0.19 -0.00 -0.07 -0.00 -0.02 -0.02 18 6 0.01 0.01 -0.00 0.03 -0.09 0.03 0.00 0.00 0.00 19 1 -0.04 0.01 0.00 0.11 -0.03 -0.02 -0.03 0.02 -0.01 20 1 -0.05 0.04 -0.01 0.22 -0.19 0.03 -0.00 -0.01 -0.01 21 1 0.03 -0.08 0.01 0.01 0.05 -0.05 0.02 -0.04 -0.00 22 8 -0.01 -0.01 0.02 0.05 0.05 -0.01 -0.00 -0.01 -0.00 23 1 0.03 0.06 -0.03 -0.07 -0.02 0.03 0.00 -0.00 -0.03 24 6 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.06 0.03 25 6 0.00 -0.01 0.03 0.03 -0.03 0.06 0.01 -0.07 -0.04 26 6 0.01 -0.02 0.04 0.03 -0.08 0.17 0.01 -0.06 -0.04 27 6 -0.02 -0.00 -0.00 -0.06 -0.02 0.00 0.01 -0.07 -0.03 28 6 0.02 0.02 -0.02 0.10 0.06 -0.07 -0.02 0.10 0.05 29 6 0.02 0.00 -0.01 0.05 0.03 -0.05 -0.00 -0.00 0.00 30 1 -0.00 0.02 -0.00 0.01 -0.01 -0.06 0.03 -0.18 -0.08 31 7 0.03 0.01 -0.03 0.15 0.06 -0.12 0.01 -0.09 -0.03 32 8 0.01 -0.01 0.04 0.07 -0.07 0.20 -0.01 0.03 -0.00 33 8 -0.04 0.01 -0.02 -0.19 0.02 -0.13 0.01 0.02 0.02 34 1 -0.02 -0.01 -0.01 -0.08 0.02 0.05 -0.06 0.38 0.16 35 1 0.04 -0.00 0.04 0.10 0.02 0.20 -0.12 0.67 0.28 36 1 -0.01 0.01 0.02 -0.02 0.04 0.05 -0.07 0.39 0.17 37 1 -0.07 0.04 -0.04 -0.28 -0.07 -0.07 0.04 -0.01 0.01 43 44 45 A A A Frequencies -- 877.4883 890.9601 914.2186 Red. masses -- 3.0278 3.7952 2.8593 Frc consts -- 1.3736 1.7750 1.4080 IR Inten -- 8.8171 9.3295 12.2553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.09 0.02 -0.02 0.06 0.01 -0.08 0.01 2 7 -0.05 0.06 -0.02 -0.10 0.03 -0.03 -0.14 0.07 -0.01 3 6 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.02 0.07 -0.06 4 7 0.09 -0.01 -0.01 0.16 -0.01 -0.01 0.18 -0.14 0.06 5 6 0.00 0.01 0.03 -0.03 0.03 0.05 -0.05 -0.07 -0.03 6 6 -0.06 -0.05 -0.10 -0.13 0.05 -0.15 0.09 -0.01 0.07 7 6 0.04 -0.12 -0.02 0.09 -0.04 0.09 -0.07 0.01 -0.03 8 8 -0.00 0.01 -0.02 -0.05 0.01 0.09 0.02 -0.00 -0.01 9 8 -0.08 -0.15 0.10 0.04 0.06 -0.15 0.01 -0.00 0.02 10 6 0.07 0.12 -0.12 -0.03 -0.06 0.05 0.00 0.00 -0.00 11 6 0.04 0.14 0.03 -0.02 -0.07 0.01 0.00 0.01 -0.00 12 1 -0.08 0.33 0.61 0.04 -0.21 -0.41 -0.00 0.02 0.05 13 1 -0.03 -0.23 -0.04 0.02 0.20 0.03 0.00 -0.02 0.01 14 1 -0.10 -0.20 -0.02 0.06 0.20 0.07 -0.00 -0.02 -0.01 15 1 0.02 -0.10 -0.16 -0.00 0.10 0.07 0.00 -0.01 -0.00 16 1 0.00 -0.07 -0.14 0.01 0.12 0.09 0.00 -0.02 -0.01 17 1 -0.14 0.07 -0.09 -0.33 -0.00 -0.14 0.20 0.01 0.06 18 6 -0.00 0.01 0.03 0.01 -0.05 0.05 -0.09 0.04 -0.05 19 1 -0.07 0.11 -0.05 -0.00 0.12 -0.08 0.24 -0.14 0.07 20 1 0.08 -0.10 -0.02 0.27 -0.27 0.01 0.06 0.14 0.08 21 1 0.02 -0.02 -0.06 0.00 0.07 -0.11 -0.22 0.47 0.01 22 8 -0.01 -0.02 -0.00 0.02 -0.01 -0.01 0.03 0.06 0.01 23 1 -0.02 0.08 -0.08 -0.18 -0.02 -0.06 -0.31 -0.01 -0.08 24 6 0.04 -0.03 0.00 0.08 -0.02 0.02 0.01 0.01 0.01 25 6 -0.01 0.00 -0.01 -0.03 -0.01 0.02 -0.00 0.03 0.00 26 6 -0.02 0.02 -0.03 -0.02 0.02 -0.05 -0.00 -0.01 -0.01 27 6 -0.01 0.02 0.00 -0.03 0.02 -0.03 0.01 -0.04 -0.01 28 6 0.01 -0.00 0.00 0.03 0.01 -0.01 0.01 -0.02 -0.01 29 6 0.03 -0.01 -0.01 0.08 0.00 -0.02 -0.00 0.07 0.02 30 1 0.00 0.17 0.06 0.09 0.14 0.04 0.09 -0.40 -0.19 31 7 -0.03 -0.02 0.02 -0.08 -0.04 0.05 -0.00 0.01 0.01 32 8 -0.02 0.01 -0.03 -0.06 0.03 -0.09 -0.00 -0.00 -0.00 33 8 0.03 -0.00 0.03 0.08 -0.01 0.07 0.00 -0.00 0.00 34 1 0.01 -0.13 -0.03 -0.03 -0.07 -0.03 -0.04 0.20 0.11 35 1 0.01 -0.09 -0.08 0.08 -0.00 -0.08 -0.03 0.08 0.02 36 1 -0.02 0.04 -0.01 -0.06 0.03 0.00 0.02 -0.16 -0.09 37 1 0.07 0.02 0.09 0.14 -0.13 0.05 0.02 -0.11 0.01 46 47 48 A A A Frequencies -- 928.0393 946.5318 967.7439 Red. masses -- 3.6401 1.7061 1.3835 Frc consts -- 1.8471 0.9006 0.7634 IR Inten -- 6.4275 16.3333 2.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.15 -0.03 -0.02 -0.04 0.01 0.00 0.00 2 7 -0.02 0.06 -0.03 -0.04 -0.02 0.00 0.01 0.00 -0.00 3 6 -0.01 0.00 0.03 -0.01 0.02 -0.03 0.00 -0.00 0.00 4 7 0.04 -0.04 -0.01 0.03 -0.03 0.02 -0.01 0.01 -0.00 5 6 -0.00 -0.03 0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 6 6 0.08 -0.02 -0.12 0.03 -0.02 0.05 -0.01 0.01 -0.00 7 6 -0.03 -0.01 0.03 -0.02 0.02 -0.02 0.00 -0.00 0.00 8 8 -0.02 -0.01 0.06 0.01 -0.00 -0.03 -0.00 0.00 0.00 9 8 0.02 0.01 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.00 10 6 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.02 -0.07 -0.14 0.00 -0.01 -0.00 -0.00 0.01 0.01 13 1 0.01 0.08 0.02 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 14 1 0.03 0.07 0.02 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 15 1 0.01 0.06 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 16 1 0.01 0.05 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 17 1 0.02 0.03 -0.11 0.14 -0.07 0.05 -0.02 0.01 -0.00 18 6 -0.03 0.04 0.02 -0.02 0.00 -0.03 0.00 -0.00 0.00 19 1 -0.09 0.15 -0.06 0.11 -0.11 0.05 -0.01 0.01 -0.01 20 1 0.06 -0.08 -0.02 -0.03 0.10 0.03 0.01 -0.02 -0.00 21 1 -0.03 0.07 -0.07 -0.06 0.12 0.04 0.01 -0.02 -0.01 22 8 -0.01 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 23 1 -0.05 0.06 -0.12 -0.09 -0.05 0.01 0.01 0.00 0.03 24 6 -0.07 -0.00 0.02 -0.00 0.09 0.03 0.00 -0.02 -0.01 25 6 0.07 0.05 -0.15 -0.01 -0.06 0.01 -0.02 0.10 0.04 26 6 -0.03 0.01 -0.04 0.01 -0.00 0.01 -0.00 0.01 0.00 27 6 0.07 -0.01 0.11 -0.02 0.04 -0.00 0.02 -0.10 -0.04 28 6 -0.10 -0.02 0.05 0.02 0.05 0.01 -0.01 0.05 0.03 29 6 -0.15 -0.09 -0.03 0.06 -0.13 -0.06 0.01 -0.05 -0.02 30 1 -0.34 0.33 0.17 -0.10 0.78 0.33 -0.07 0.33 0.15 31 7 0.10 0.03 -0.07 -0.01 -0.03 0.00 0.01 -0.03 -0.01 32 8 0.09 -0.02 0.09 -0.02 0.01 -0.01 -0.00 0.01 0.00 33 8 -0.08 0.02 -0.08 0.01 0.00 0.02 -0.00 0.01 0.00 34 1 0.10 -0.17 0.04 0.02 -0.20 -0.10 -0.10 0.61 0.26 35 1 -0.38 -0.07 -0.01 0.07 0.05 0.02 0.01 -0.09 -0.04 36 1 0.05 0.20 -0.08 -0.05 0.20 0.12 0.09 -0.55 -0.25 37 1 0.34 -0.10 0.16 -0.05 -0.05 -0.04 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 1002.3172 1004.5907 1019.3579 Red. masses -- 2.8157 1.3621 6.1895 Frc consts -- 1.6666 0.8099 3.7893 IR Inten -- 3.3996 0.4082 0.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.00 -0.00 0.01 0.00 -0.00 -0.02 2 7 0.02 -0.08 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.01 3 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 4 7 -0.05 0.05 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 5 6 -0.05 0.04 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 6 6 0.09 0.21 -0.02 -0.03 -0.03 0.01 -0.01 0.01 0.01 7 6 -0.02 -0.05 0.05 0.01 0.01 -0.01 0.00 0.00 -0.00 8 8 -0.03 -0.00 0.11 0.01 0.00 -0.02 0.00 0.00 -0.00 9 8 0.01 -0.07 -0.10 -0.00 0.01 0.02 -0.00 -0.00 -0.00 10 6 -0.00 -0.09 -0.09 0.00 0.02 0.02 -0.00 -0.01 -0.00 11 6 0.01 0.10 0.09 -0.00 -0.02 -0.02 0.00 0.01 0.00 12 1 -0.02 0.15 0.25 0.00 -0.02 -0.04 -0.00 0.01 0.02 13 1 0.00 0.03 0.11 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 14 1 -0.04 0.04 0.10 0.01 -0.01 -0.02 -0.00 -0.00 0.00 15 1 -0.02 -0.15 -0.13 0.00 0.02 0.02 -0.00 -0.01 -0.01 16 1 -0.00 -0.15 -0.12 -0.00 0.02 0.02 -0.00 -0.02 -0.01 17 1 0.25 0.41 -0.04 -0.07 -0.08 0.01 -0.00 -0.02 0.01 18 6 -0.02 -0.10 -0.03 0.01 0.02 0.01 -0.00 -0.01 -0.01 19 1 0.29 -0.23 0.06 -0.06 0.05 -0.01 0.05 -0.05 0.02 20 1 0.16 -0.03 0.09 -0.02 -0.01 -0.02 0.01 0.01 0.01 21 1 -0.12 0.26 0.03 0.03 -0.05 -0.01 -0.01 0.02 0.01 22 8 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 23 1 -0.01 -0.10 0.04 0.00 0.02 0.01 -0.01 -0.01 0.00 24 6 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 25 6 -0.01 0.02 0.02 -0.01 0.08 0.04 0.29 0.15 -0.22 26 6 0.01 -0.04 -0.01 0.02 -0.10 -0.05 0.00 -0.02 0.05 27 6 0.01 0.03 0.01 -0.01 0.06 0.03 -0.35 0.01 -0.15 28 6 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.04 0.02 -0.03 29 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.06 -0.15 0.37 30 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.02 -0.13 0.40 31 7 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 32 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 33 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 34 1 0.05 -0.16 -0.09 0.07 -0.39 -0.16 -0.35 0.01 -0.20 35 1 -0.04 0.24 0.11 -0.11 0.61 0.26 -0.03 0.00 0.05 36 1 0.01 -0.16 -0.06 0.08 -0.50 -0.23 0.27 0.13 -0.28 37 1 0.00 -0.06 -0.05 0.01 0.01 0.01 0.07 0.01 -0.01 52 53 54 A A A Frequencies -- 1040.7930 1050.0547 1062.3647 Red. masses -- 3.6039 2.4584 1.8021 Frc consts -- 2.3002 1.5971 1.1983 IR Inten -- 4.4743 31.3772 18.3336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.03 0.13 -0.00 0.01 0.02 -0.02 -0.01 0.05 2 7 -0.02 -0.01 -0.04 0.02 -0.01 0.00 -0.01 0.03 -0.01 3 6 0.08 -0.01 0.03 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 7 -0.09 -0.10 -0.02 -0.00 0.06 -0.01 0.00 -0.03 -0.01 5 6 0.05 -0.11 -0.03 -0.04 0.05 0.05 -0.03 -0.02 0.14 6 6 0.22 -0.00 -0.15 0.02 0.03 -0.04 -0.07 -0.01 -0.07 7 6 -0.05 -0.02 0.02 -0.01 -0.07 0.00 0.04 -0.00 0.01 8 8 -0.02 -0.02 0.08 -0.01 0.00 0.03 -0.01 -0.00 0.01 9 8 0.01 -0.02 -0.02 -0.04 -0.11 0.04 0.01 0.05 -0.01 10 6 0.01 0.04 -0.01 0.05 0.23 0.05 -0.02 -0.07 -0.01 11 6 -0.01 -0.02 0.01 -0.01 -0.12 -0.09 0.00 0.03 0.03 12 1 0.01 -0.07 -0.13 0.03 -0.20 -0.35 -0.01 0.04 0.07 13 1 0.00 0.08 0.01 0.00 0.04 -0.13 0.00 0.00 0.04 14 1 0.03 0.07 0.02 0.08 0.02 -0.10 -0.02 0.01 0.03 15 1 0.03 0.08 0.01 0.09 0.33 0.15 -0.02 -0.08 -0.04 16 1 0.02 0.09 0.01 0.04 0.36 0.13 -0.01 -0.08 -0.04 17 1 0.31 0.27 -0.16 0.22 0.18 -0.05 0.16 0.00 -0.08 18 6 -0.00 0.11 0.03 -0.01 -0.07 -0.07 0.08 0.04 -0.13 19 1 -0.32 0.29 -0.08 0.29 -0.34 0.12 0.05 -0.38 0.20 20 1 -0.14 -0.01 -0.10 -0.00 0.17 0.09 -0.44 0.53 0.01 21 1 0.08 -0.15 -0.07 -0.09 0.15 0.13 0.08 -0.25 0.32 22 8 0.02 0.07 -0.01 -0.00 -0.02 0.01 -0.00 0.01 0.00 23 1 0.16 0.10 -0.04 0.08 0.02 0.01 0.04 0.06 -0.02 24 6 -0.05 0.01 -0.03 0.01 -0.01 -0.00 0.01 -0.02 0.01 25 6 -0.01 -0.00 0.03 0.00 0.01 -0.00 0.01 0.01 -0.00 26 6 0.02 -0.02 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.01 27 6 -0.05 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.01 28 6 0.07 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 29 6 0.07 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.21 0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 31 7 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 8 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 8 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.06 -0.03 0.00 -0.00 -0.00 0.01 -0.02 -0.03 0.07 35 1 0.18 0.06 0.04 -0.01 0.00 -0.00 -0.03 0.00 -0.01 36 1 0.03 -0.09 0.03 0.00 -0.02 -0.02 0.02 -0.02 -0.01 37 1 -0.35 -0.03 0.11 0.03 -0.01 0.01 0.07 -0.12 0.04 55 56 57 A A A Frequencies -- 1095.6796 1117.4858 1124.1915 Red. masses -- 2.3658 1.5970 1.9969 Frc consts -- 1.6734 1.1750 1.4869 IR Inten -- 21.7216 14.4535 31.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.11 -0.00 -0.03 -0.06 0.02 0.00 0.01 2 7 -0.04 -0.04 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 3 6 -0.02 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 4 7 -0.00 -0.12 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 5 6 0.03 -0.08 0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 6 6 -0.07 0.15 0.05 -0.01 0.06 0.04 -0.01 -0.00 -0.00 7 6 0.05 -0.03 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.00 8 8 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 9 8 -0.03 -0.07 -0.01 -0.01 -0.03 -0.00 0.00 0.00 0.00 10 6 0.02 0.07 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.02 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 12 1 0.01 -0.03 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.01 13 1 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 14 1 0.02 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 15 1 0.02 0.07 0.03 0.01 0.02 0.01 -0.00 0.01 0.01 16 1 0.01 0.08 0.02 -0.00 0.02 0.01 0.00 0.01 0.00 17 1 -0.14 0.44 0.05 -0.01 0.07 0.03 -0.02 0.02 -0.00 18 6 0.06 0.10 0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 19 1 -0.31 0.18 -0.01 -0.08 0.07 -0.02 0.01 -0.01 0.00 20 1 -0.27 0.12 -0.11 -0.03 -0.03 -0.03 -0.00 0.01 0.00 21 1 0.17 -0.33 0.04 0.05 -0.08 -0.02 -0.00 0.00 0.01 22 8 0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 23 1 -0.33 -0.21 0.04 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 24 6 0.01 0.03 -0.01 0.01 -0.00 0.04 -0.02 0.00 -0.02 25 6 -0.03 -0.01 -0.01 0.11 0.00 0.03 0.01 -0.02 0.05 26 6 0.00 -0.01 0.03 -0.02 0.03 -0.08 0.02 0.04 -0.09 27 6 0.03 0.01 -0.02 -0.06 -0.04 0.06 -0.10 -0.01 -0.02 28 6 -0.03 -0.01 0.01 0.05 0.02 -0.02 -0.15 -0.08 0.14 29 6 -0.01 -0.02 0.03 -0.03 0.02 -0.07 0.06 0.01 -0.02 30 1 -0.01 0.02 0.05 -0.23 -0.01 -0.06 0.77 0.18 -0.06 31 7 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.02 32 8 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.04 -0.00 0.03 33 8 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.02 -0.06 34 1 0.11 0.11 -0.23 -0.29 -0.32 0.63 -0.09 0.02 -0.08 35 1 -0.01 -0.02 0.03 -0.06 0.03 -0.08 0.31 0.11 -0.12 36 1 -0.12 0.06 -0.09 0.37 -0.08 0.34 0.23 -0.10 0.30 37 1 0.04 0.06 -0.10 0.00 -0.04 -0.06 0.06 0.02 0.01 58 59 60 A A A Frequencies -- 1146.5251 1159.6567 1190.7592 Red. masses -- 2.1590 2.9620 1.5437 Frc consts -- 1.6721 2.3469 1.2896 IR Inten -- 21.8223 62.2287 8.6581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.03 0.28 0.01 -0.00 -0.01 0.01 2 7 0.00 0.02 -0.01 -0.06 -0.20 0.05 -0.00 0.00 -0.00 3 6 0.01 -0.01 0.00 -0.05 0.05 -0.01 0.00 -0.00 0.00 4 7 -0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.01 -0.01 0.02 -0.04 0.04 0.00 -0.00 -0.00 6 6 0.01 0.02 -0.00 0.03 -0.06 -0.08 -0.00 0.01 0.00 7 6 -0.01 -0.04 -0.00 0.01 0.06 0.02 0.01 0.02 0.01 8 8 -0.01 0.01 0.05 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 9 8 0.03 0.02 -0.09 0.00 -0.03 -0.04 -0.05 -0.00 -0.02 10 6 -0.06 -0.01 0.21 -0.01 0.00 0.04 0.16 -0.04 0.04 11 6 0.06 0.06 -0.17 0.01 0.02 -0.03 -0.11 0.03 -0.03 12 1 -0.04 0.24 0.42 -0.00 0.05 0.09 0.22 -0.07 0.06 13 1 -0.01 -0.48 -0.21 -0.00 -0.09 -0.04 0.05 0.14 0.37 14 1 -0.14 -0.44 -0.25 -0.02 -0.09 -0.05 0.15 -0.19 -0.32 15 1 -0.06 0.02 0.20 -0.02 -0.03 0.03 0.07 0.36 -0.37 16 1 -0.04 0.01 0.21 -0.03 -0.04 0.04 -0.32 -0.31 0.30 17 1 0.04 0.12 -0.01 0.02 -0.43 -0.08 0.02 -0.09 0.01 18 6 0.01 -0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.00 19 1 -0.01 0.01 -0.00 0.03 -0.05 0.02 -0.00 0.00 -0.00 20 1 0.00 -0.02 -0.01 -0.03 0.08 0.02 -0.00 -0.00 -0.00 21 1 0.01 -0.02 -0.01 -0.05 0.09 0.04 0.00 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.00 0.00 -0.00 23 1 0.05 0.05 -0.02 -0.33 -0.37 0.14 0.01 0.01 -0.00 24 6 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 30 1 0.01 0.01 0.00 -0.11 -0.08 -0.02 0.01 0.00 -0.00 31 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.01 0.01 -0.02 -0.04 -0.06 0.11 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.00 36 1 -0.02 0.01 -0.02 0.10 -0.07 0.08 -0.02 0.01 -0.02 37 1 0.00 -0.08 -0.00 -0.05 0.50 0.03 0.02 -0.05 0.00 61 62 63 A A A Frequencies -- 1198.3789 1199.2038 1213.3857 Red. masses -- 1.2368 1.8061 2.7882 Frc consts -- 1.0465 1.5303 2.4186 IR Inten -- 37.3852 132.3888 97.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 0.00 -0.03 0.01 -0.09 0.01 2 7 0.00 0.00 -0.01 0.04 -0.00 0.02 0.08 0.04 -0.01 3 6 0.00 -0.00 0.00 -0.06 0.03 -0.00 -0.08 0.03 0.00 4 7 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.00 -0.02 5 6 0.00 -0.00 0.00 0.06 -0.03 0.03 0.21 -0.11 0.12 6 6 -0.00 0.03 0.01 -0.00 -0.09 -0.04 -0.02 0.03 -0.03 7 6 0.01 0.06 0.02 -0.01 -0.13 -0.04 0.04 0.13 0.04 8 8 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 9 8 -0.00 -0.05 -0.02 0.01 0.11 0.05 -0.01 -0.08 -0.05 10 6 -0.01 0.02 -0.00 0.01 -0.04 0.00 -0.00 0.03 0.01 11 6 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 12 1 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.02 0.02 13 1 -0.00 -0.01 -0.03 0.01 0.02 0.06 -0.00 -0.02 -0.03 14 1 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 15 1 -0.01 -0.05 0.03 0.02 0.09 -0.04 -0.02 -0.08 0.02 16 1 0.01 -0.01 -0.02 -0.02 0.02 0.04 -0.01 -0.07 -0.02 17 1 -0.03 -0.22 0.02 -0.11 0.68 -0.05 -0.62 -0.07 0.02 18 6 0.00 0.00 -0.00 -0.04 0.00 -0.02 -0.10 0.03 -0.05 19 1 -0.01 -0.00 0.00 0.06 -0.01 -0.01 0.09 -0.02 -0.02 20 1 -0.01 0.00 -0.00 0.03 0.05 0.04 0.01 0.18 0.09 21 1 0.00 -0.01 0.01 -0.08 0.15 -0.00 -0.22 0.43 0.04 22 8 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 23 1 0.02 0.01 -0.00 -0.02 -0.04 0.04 0.18 0.09 0.01 24 6 -0.03 -0.01 -0.01 -0.02 0.01 -0.03 -0.08 0.01 -0.03 25 6 -0.04 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 26 6 0.07 0.01 0.01 0.03 0.00 0.01 -0.01 -0.02 0.03 27 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 28 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.05 0.02 -0.03 29 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 30 1 -0.02 -0.01 0.00 -0.08 -0.01 0.02 0.14 0.05 -0.01 31 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 33 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 34 1 -0.13 -0.17 0.35 -0.09 -0.12 0.24 0.02 0.03 -0.05 35 1 0.67 0.13 -0.04 0.33 0.06 -0.02 -0.13 -0.04 0.04 36 1 -0.33 0.12 -0.38 -0.09 0.02 -0.10 0.14 -0.05 0.18 37 1 0.11 -0.11 0.01 -0.14 0.40 -0.01 -0.02 0.09 0.02 64 65 66 A A A Frequencies -- 1235.3970 1272.3324 1308.6615 Red. masses -- 2.8486 1.8561 1.1078 Frc consts -- 2.5615 1.7703 1.1178 IR Inten -- 4.8461 29.2698 0.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.05 -0.03 0.05 0.01 -0.01 0.01 -0.00 2 7 -0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 3 6 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 4 7 -0.02 0.00 -0.01 -0.03 0.00 0.01 -0.00 0.00 -0.00 5 6 0.07 -0.03 0.03 0.16 -0.07 -0.03 0.01 -0.00 0.00 6 6 0.01 -0.00 -0.02 -0.17 0.03 0.02 -0.01 0.00 0.00 7 6 0.01 0.03 0.01 0.03 -0.04 -0.01 0.00 -0.01 -0.00 8 8 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.03 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.00 11 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.08 0.02 -0.02 12 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.10 -0.03 0.03 13 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 0.09 0.23 14 1 -0.00 -0.00 -0.00 -0.01 0.01 0.03 0.07 -0.12 -0.20 15 1 -0.01 -0.02 0.00 0.01 0.05 0.02 -0.13 -0.61 -0.18 16 1 -0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.14 0.62 0.18 17 1 -0.15 0.04 -0.01 0.81 -0.02 -0.03 0.00 -0.01 0.00 18 6 -0.03 0.01 -0.01 -0.06 0.01 0.02 -0.00 0.00 -0.00 19 1 0.02 0.01 -0.01 0.02 0.13 -0.08 0.00 0.01 -0.01 20 1 0.00 0.05 0.03 0.02 0.00 0.03 0.00 0.01 0.01 21 1 -0.07 0.13 0.00 -0.09 0.21 -0.10 -0.01 0.01 -0.00 22 8 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 23 1 0.13 0.08 0.01 0.06 0.00 0.02 0.00 -0.00 0.00 24 6 0.27 0.02 0.09 0.01 -0.04 0.03 0.00 -0.01 0.01 25 6 0.04 -0.00 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 26 6 -0.03 0.04 -0.11 0.00 0.01 -0.01 0.00 0.00 -0.00 27 6 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 28 6 -0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.00 0.00 -0.00 29 6 0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 30 1 -0.55 -0.14 0.08 0.07 0.00 -0.02 0.03 0.01 -0.00 31 7 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 8 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 8 -0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.03 0.06 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.01 35 1 0.02 0.06 -0.12 -0.07 -0.01 -0.00 -0.02 -0.00 0.00 36 1 -0.18 0.08 -0.25 -0.05 0.02 -0.08 -0.01 0.01 -0.02 37 1 -0.53 -0.02 -0.08 0.29 -0.25 0.00 0.03 -0.02 -0.00 67 68 69 A A A Frequencies -- 1314.3385 1317.6988 1341.0850 Red. masses -- 3.2758 1.5827 2.1078 Frc consts -- 3.3341 1.6191 2.2335 IR Inten -- 324.8090 8.6693 176.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.03 -0.07 -0.00 -0.06 0.03 -0.07 -0.00 2 7 -0.17 0.01 -0.01 -0.01 -0.02 0.02 -0.03 0.06 0.01 3 6 0.30 -0.15 0.03 0.00 -0.00 0.00 0.10 -0.05 0.00 4 7 -0.09 0.08 -0.02 -0.00 -0.00 -0.00 -0.01 0.03 0.01 5 6 0.11 -0.03 0.05 -0.01 0.00 0.01 -0.01 0.04 -0.03 6 6 0.00 -0.01 0.02 0.04 -0.00 0.00 -0.07 -0.13 -0.02 7 6 -0.01 -0.07 -0.02 -0.01 -0.01 -0.00 0.05 0.18 0.06 8 8 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 9 8 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.06 -0.05 10 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.02 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 12 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.04 13 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 14 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 -0.01 -0.03 15 1 0.02 0.10 0.02 0.01 0.06 0.01 -0.07 -0.28 -0.06 16 1 0.00 0.02 0.00 -0.01 -0.03 -0.01 -0.05 -0.23 -0.05 17 1 -0.44 0.09 0.04 -0.20 0.06 0.02 0.43 0.45 -0.05 18 6 -0.04 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 19 1 0.06 0.00 -0.05 -0.01 -0.01 0.01 0.04 -0.03 0.02 20 1 0.03 0.09 0.08 -0.01 0.01 -0.00 0.05 -0.07 -0.01 21 1 -0.12 0.24 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 22 8 -0.02 0.04 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 23 1 -0.45 -0.14 -0.10 0.07 0.02 0.02 -0.30 -0.09 -0.01 24 6 -0.02 0.00 0.00 0.02 -0.06 0.15 -0.00 0.01 0.01 25 6 -0.00 0.00 -0.01 0.03 0.01 -0.00 0.01 -0.00 0.00 26 6 0.01 -0.00 0.01 0.03 0.01 -0.02 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 28 6 -0.00 0.01 -0.01 -0.06 0.02 -0.08 -0.00 0.00 -0.01 29 6 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 30 1 0.06 0.01 -0.00 0.53 0.12 -0.05 0.08 0.03 0.00 31 7 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 32 8 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 33 8 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 34 1 -0.01 -0.03 0.05 -0.07 -0.11 0.23 -0.02 -0.02 0.05 35 1 0.01 -0.00 0.01 -0.44 -0.09 0.02 -0.05 -0.01 0.01 36 1 0.00 -0.00 -0.00 -0.27 0.11 -0.36 -0.03 0.01 -0.03 37 1 -0.03 -0.50 -0.08 0.23 0.24 -0.01 -0.17 0.46 0.04 70 71 72 A A A Frequencies -- 1357.0261 1383.6238 1399.1107 Red. masses -- 2.3238 1.4840 11.1988 Frc consts -- 2.5213 1.6738 12.9159 IR Inten -- 7.8701 76.0493 288.7386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.02 -0.10 0.03 0.05 0.03 -0.00 2 7 -0.03 -0.02 0.03 0.02 0.04 0.00 0.01 -0.02 -0.01 3 6 0.03 -0.02 0.01 0.05 -0.03 0.00 -0.04 0.03 -0.00 4 7 -0.01 0.01 -0.00 -0.02 -0.00 -0.01 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.02 -0.00 -0.00 6 6 0.02 -0.02 0.01 -0.02 0.11 -0.04 -0.00 -0.03 0.00 7 6 -0.00 0.01 0.00 -0.02 -0.06 -0.02 0.01 0.02 0.01 8 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.02 0.01 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 12 1 0.00 -0.00 -0.01 -0.01 0.03 0.06 0.00 -0.02 -0.05 13 1 -0.00 -0.00 -0.01 0.02 -0.00 0.05 -0.01 -0.00 -0.03 14 1 0.00 -0.00 -0.00 -0.04 0.02 0.03 0.02 -0.02 -0.02 15 1 -0.00 -0.02 -0.00 0.06 0.21 0.07 -0.03 -0.10 -0.04 16 1 -0.01 -0.03 -0.01 0.04 0.23 0.06 -0.01 -0.11 -0.03 17 1 -0.10 0.13 0.01 0.17 -0.49 -0.04 -0.01 0.10 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 19 1 -0.00 -0.00 -0.00 0.01 0.04 -0.03 0.00 -0.03 0.03 20 1 -0.00 0.01 0.00 -0.02 0.04 0.02 0.02 -0.04 -0.02 21 1 -0.01 0.01 0.01 -0.01 0.04 -0.02 0.01 -0.05 0.01 22 8 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 23 1 0.04 0.02 -0.01 -0.28 -0.12 0.00 0.15 0.06 -0.02 24 6 -0.06 -0.06 0.11 -0.01 0.00 0.02 -0.02 -0.01 0.03 25 6 -0.09 0.04 -0.12 -0.01 0.00 -0.01 -0.03 0.01 -0.03 26 6 0.09 0.03 -0.03 0.01 0.00 -0.00 0.05 0.01 0.00 27 6 -0.08 -0.07 0.14 -0.00 -0.00 0.01 -0.00 -0.01 0.02 28 6 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.14 -0.04 0.04 29 6 0.15 0.05 -0.05 0.01 -0.00 -0.00 0.05 0.01 -0.00 30 1 -0.43 -0.08 -0.02 -0.00 0.02 0.01 -0.07 -0.02 0.00 31 7 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.48 0.23 -0.34 32 8 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.37 -0.02 -0.11 33 8 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.15 0.37 34 1 0.13 0.20 -0.41 0.00 0.00 -0.00 -0.02 -0.04 0.08 35 1 0.17 0.05 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.01 36 1 0.17 -0.06 0.18 -0.01 0.01 -0.01 0.03 -0.01 0.04 37 1 0.50 0.29 0.03 -0.29 0.61 0.09 -0.33 -0.23 -0.06 73 74 75 A A A Frequencies -- 1403.3096 1419.6046 1427.6861 Red. masses -- 2.0242 1.4182 1.3086 Frc consts -- 2.3486 1.6839 1.5716 IR Inten -- 14.4812 17.4443 24.1124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.02 0.00 0.02 -0.01 0.01 0.00 0.00 2 7 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.04 -0.03 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 4 7 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.01 6 6 0.02 0.01 0.01 -0.01 -0.06 0.01 0.01 -0.01 0.00 7 6 -0.00 0.00 -0.00 0.03 0.10 0.01 0.00 0.01 0.00 8 8 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 10 6 -0.00 -0.01 -0.00 -0.01 -0.10 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.01 -0.02 -0.07 0.00 -0.00 -0.00 12 1 -0.00 0.01 0.02 -0.06 0.14 0.37 -0.00 0.00 0.01 13 1 0.01 0.00 0.01 0.13 0.13 0.24 0.00 0.01 0.01 14 1 -0.01 0.01 0.01 -0.13 0.21 0.17 -0.00 0.01 0.01 15 1 0.01 0.04 0.02 0.16 0.45 0.22 -0.00 0.00 -0.00 16 1 0.00 0.04 0.01 0.02 0.50 0.18 0.00 0.00 -0.00 17 1 -0.05 -0.00 0.01 0.02 0.20 0.01 0.01 0.04 -0.00 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.09 -0.13 0.02 19 1 -0.01 0.02 -0.02 -0.01 -0.03 0.03 -0.32 0.38 -0.31 20 1 -0.02 0.02 0.01 0.02 -0.04 -0.02 -0.43 0.40 0.14 21 1 -0.01 0.03 -0.00 0.00 -0.01 0.01 -0.08 0.50 -0.06 22 8 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 23 1 0.05 0.04 -0.01 0.04 0.02 0.00 0.03 0.01 0.00 24 6 0.03 0.03 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.08 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.13 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.02 0.03 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.09 -0.03 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.08 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 -0.06 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 7 0.04 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 32 8 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 8 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.04 0.06 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.01 35 1 0.23 0.06 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 36 1 -0.06 0.03 -0.11 0.01 -0.00 0.01 0.01 -0.00 0.01 37 1 0.80 0.39 0.08 0.02 -0.11 -0.02 -0.02 -0.01 -0.00 76 77 78 A A A Frequencies -- 1452.4963 1455.4678 1488.9472 Red. masses -- 1.3784 1.7407 2.5723 Frc consts -- 1.7133 2.1725 3.3599 IR Inten -- 7.3356 53.2677 8.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.11 -0.04 -0.01 0.10 0.02 -0.02 2 7 -0.01 -0.01 0.00 -0.16 -0.07 0.02 -0.02 -0.01 -0.00 3 6 0.00 -0.00 0.00 0.01 -0.04 0.02 -0.01 0.00 0.00 4 7 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 6 6 0.00 0.02 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 7 6 -0.01 -0.05 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 8 8 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 9 8 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.01 0.07 0.06 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 11 6 -0.01 -0.11 -0.10 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.11 0.10 0.51 0.01 -0.01 -0.05 0.00 -0.00 -0.00 13 1 0.16 0.39 0.24 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 14 1 -0.02 0.45 0.19 0.00 -0.04 -0.02 -0.00 -0.00 -0.00 15 1 -0.10 -0.27 -0.11 0.01 0.02 0.01 0.00 -0.00 0.00 16 1 -0.02 -0.30 -0.09 0.00 0.04 0.01 0.00 0.00 0.00 17 1 -0.01 -0.07 -0.00 0.08 -0.05 -0.01 0.03 -0.01 -0.01 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 19 1 0.02 0.01 -0.01 -0.02 -0.02 0.02 -0.05 -0.02 0.02 20 1 -0.00 0.02 0.01 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 21 1 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.03 0.02 22 8 0.00 0.01 -0.00 0.04 0.06 -0.01 0.01 0.00 -0.00 23 1 0.05 0.03 -0.01 0.76 0.46 -0.10 0.15 0.08 -0.01 24 6 0.00 0.00 -0.00 0.01 0.03 -0.03 -0.13 -0.07 0.13 25 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.12 0.00 0.04 26 6 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.04 0.03 -0.08 27 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.08 -0.05 0.08 28 6 -0.00 0.00 -0.00 -0.03 0.00 -0.02 0.18 -0.00 0.07 29 6 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.07 0.03 -0.10 30 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.15 0.09 -0.13 31 7 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.02 32 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.00 -0.01 33 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 34 1 -0.00 -0.00 0.00 -0.02 -0.04 0.09 0.12 0.22 -0.45 35 1 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.10 0.07 -0.11 36 1 0.00 -0.00 0.00 0.04 -0.02 0.07 -0.24 0.14 -0.39 37 1 -0.02 0.04 0.01 -0.12 0.28 0.01 -0.50 -0.08 -0.06 79 80 81 A A A Frequencies -- 1497.5861 1508.2430 1516.7411 Red. masses -- 1.0671 1.0493 1.0396 Frc consts -- 1.4101 1.4064 1.4091 IR Inten -- 32.0408 15.9405 6.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 7 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.02 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 6 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 -0.01 12 1 -0.02 0.00 -0.02 0.00 -0.00 -0.00 0.66 -0.20 0.17 13 1 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.09 -0.49 -0.02 14 1 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.17 0.46 0.06 15 1 0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.03 16 1 0.01 0.01 -0.00 0.02 -0.00 -0.02 0.02 -0.01 -0.04 17 1 -0.02 0.02 0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.05 -0.02 0.01 -0.01 -0.01 -0.05 -0.00 -0.00 0.00 19 1 0.54 0.34 -0.30 -0.32 0.18 -0.15 0.02 0.01 -0.01 20 1 0.09 0.40 0.33 0.52 0.12 0.27 -0.00 0.01 0.01 21 1 0.10 -0.40 -0.22 -0.09 -0.10 0.67 0.00 -0.01 -0.01 22 8 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.04 0.02 -0.00 0.01 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 1525.5182 1528.7124 1543.5476 Red. masses -- 1.0538 2.4091 1.0821 Frc consts -- 1.4450 3.3171 1.5190 IR Inten -- 2.0769 7.7407 5.7122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.00 2 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 4 7 -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 -0.01 0.00 7 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 0.01 -0.01 -0.04 -0.00 0.00 0.00 -0.03 -0.03 0.06 11 6 -0.02 -0.02 0.04 0.00 0.00 -0.00 -0.01 -0.02 0.02 12 1 -0.03 0.06 0.25 0.00 -0.00 -0.01 -0.04 0.05 0.20 13 1 -0.15 0.25 -0.45 0.01 -0.01 0.02 -0.11 0.18 -0.33 14 1 0.45 0.09 -0.28 -0.02 -0.00 0.01 0.33 0.05 -0.21 15 1 0.13 -0.13 0.38 -0.00 0.00 -0.00 -0.15 0.31 -0.45 16 1 -0.34 0.01 0.24 0.00 -0.00 -0.00 0.48 0.12 -0.28 17 1 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.01 -0.01 0.01 20 1 0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 21 1 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 22 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.11 0.02 -0.09 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 -0.05 0.11 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.19 0.04 -0.03 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.08 0.03 -0.09 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.01 -0.06 0.13 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.10 0.03 -0.03 0.00 0.00 -0.00 30 1 -0.01 -0.00 0.00 -0.45 -0.08 0.01 -0.00 -0.00 0.00 31 7 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 -0.00 0.00 32 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.19 -0.09 0.15 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.00 -0.62 -0.12 0.04 -0.00 -0.00 0.00 36 1 -0.01 0.00 -0.00 -0.34 0.06 -0.25 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.12 0.01 0.03 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 1628.6461 1643.5427 1680.6266 Red. masses -- 8.1990 6.5767 8.0018 Frc consts -- 12.8134 10.4670 13.3162 IR Inten -- 142.0327 35.6647 33.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.02 -0.01 0.01 -0.00 0.02 2 7 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 4 7 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 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 0.01 0.00 -0.00 -0.01 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 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 0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 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 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 24 6 0.03 -0.09 0.22 -0.22 -0.11 0.17 -0.15 0.03 -0.13 25 6 -0.14 0.08 -0.24 0.13 0.04 -0.05 0.22 -0.05 0.20 26 6 -0.00 -0.06 0.14 -0.26 -0.09 0.09 -0.22 -0.01 -0.07 27 6 0.07 0.12 -0.25 0.16 0.12 -0.22 0.10 -0.05 0.15 28 6 0.05 -0.06 0.17 -0.11 -0.07 0.11 -0.26 0.07 -0.27 29 6 -0.03 0.03 -0.08 0.30 0.09 -0.09 0.25 0.01 0.08 30 1 -0.01 0.03 -0.08 -0.43 -0.06 -0.05 -0.26 -0.11 0.14 31 7 0.27 -0.10 0.35 -0.16 0.03 -0.15 0.21 -0.07 0.27 32 8 -0.18 0.00 -0.09 0.11 -0.00 0.05 -0.12 0.01 -0.07 33 8 -0.05 0.08 -0.21 0.02 -0.03 0.07 -0.04 0.05 -0.13 34 1 -0.13 -0.15 0.29 -0.06 -0.16 0.34 0.21 0.06 -0.05 35 1 0.09 -0.05 0.15 0.32 0.03 0.05 0.26 0.10 -0.13 36 1 0.34 -0.08 0.31 0.08 0.07 -0.12 -0.21 0.11 -0.31 37 1 -0.19 -0.01 -0.03 -0.20 -0.04 -0.03 0.06 -0.01 0.02 88 89 90 A A A Frequencies -- 1709.1365 1809.9873 1818.4036 Red. masses -- 9.3969 11.2481 10.1394 Frc consts -- 16.1729 21.7109 19.7534 IR Inten -- 200.9585 165.1813 495.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 2 7 -0.04 -0.02 -0.00 0.02 0.01 -0.01 -0.09 -0.07 0.02 3 6 0.03 0.07 -0.00 -0.04 -0.06 0.00 0.37 0.63 -0.05 4 7 -0.17 -0.48 -0.03 -0.01 -0.03 -0.00 -0.02 0.02 0.00 5 6 0.24 0.61 0.06 0.03 0.04 0.01 -0.00 -0.09 -0.00 6 6 -0.01 -0.05 -0.00 0.01 0.01 -0.05 0.00 0.02 -0.00 7 6 -0.01 -0.01 -0.04 -0.25 -0.11 0.72 -0.02 -0.02 0.06 8 8 -0.00 -0.00 0.02 0.16 0.07 -0.45 0.01 0.01 -0.04 9 8 0.00 0.01 0.01 0.01 -0.01 -0.05 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.01 0.03 0.05 -0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.01 0.15 0.03 -0.00 0.02 0.00 16 1 -0.00 -0.01 -0.00 0.07 0.12 0.05 0.01 0.01 0.00 17 1 -0.06 0.00 0.01 0.12 0.26 -0.04 0.01 0.01 -0.00 18 6 0.01 -0.05 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 19 1 -0.02 -0.25 0.16 0.04 -0.00 0.00 0.01 0.02 -0.01 20 1 -0.01 -0.23 -0.14 -0.05 0.01 -0.00 -0.00 0.03 0.01 21 1 -0.08 0.31 -0.03 -0.00 0.03 -0.05 0.00 -0.03 -0.00 22 8 -0.02 -0.00 -0.00 0.02 0.04 -0.00 -0.20 -0.39 0.03 23 1 0.08 0.06 0.00 -0.07 -0.04 0.01 0.41 0.23 -0.06 24 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 25 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.01 -0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.00 0.00 31 7 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 32 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 37 1 -0.02 -0.04 -0.01 0.01 -0.08 0.02 0.07 0.10 0.01 91 92 93 A A A Frequencies -- 3029.9780 3049.7524 3062.5578 Red. masses -- 1.0834 1.0392 1.0827 Frc consts -- 5.8604 5.6946 5.9833 IR Inten -- 9.0243 4.4564 3.2075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.02 2 7 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 7 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 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.08 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 17 1 -0.01 0.00 -0.22 0.00 0.00 0.07 0.05 0.01 0.97 18 6 0.00 -0.00 0.00 -0.01 0.05 -0.01 0.00 -0.00 0.00 19 1 0.00 0.01 0.01 -0.04 -0.37 -0.51 0.00 0.02 0.03 20 1 0.00 0.01 -0.01 -0.22 -0.35 0.55 0.02 0.04 -0.05 21 1 -0.01 -0.00 -0.00 0.33 0.10 0.05 -0.03 -0.01 -0.00 22 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.06 -0.10 0.96 -0.00 -0.00 0.04 -0.02 -0.02 0.21 94 95 96 A A A Frequencies -- 3064.0923 3081.4865 3104.5113 Red. masses -- 1.0355 1.0586 1.0993 Frc consts -- 5.7283 5.9223 6.2426 IR Inten -- 14.1880 12.0403 5.8123 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 7 -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 7 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 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 -0.01 0.06 0.00 0.00 -0.00 11 6 -0.00 0.03 0.04 0.00 0.01 -0.01 -0.00 -0.00 0.00 12 1 -0.20 -0.53 0.15 -0.04 -0.09 0.03 0.00 0.00 -0.00 13 1 0.55 -0.05 -0.18 -0.03 0.00 0.01 0.00 -0.00 -0.00 14 1 -0.32 0.21 -0.41 0.03 -0.02 0.04 -0.00 0.00 -0.00 15 1 -0.01 0.00 0.00 0.61 -0.08 -0.20 -0.00 0.00 0.00 16 1 0.00 -0.00 0.01 -0.44 0.25 -0.55 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.05 -0.00 0.00 -0.02 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.44 0.57 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.22 -0.37 0.53 21 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 22 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3120.9474 3136.2057 3146.0783 Red. masses -- 1.1075 1.1019 1.1062 Frc consts -- 6.3558 6.3853 6.4512 IR Inten -- 1.5483 19.6051 33.4998 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 7 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 7 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.07 0.02 -0.02 -0.01 -0.00 0.01 -0.05 0.01 -0.01 11 6 0.05 -0.01 0.01 -0.03 -0.07 0.05 -0.07 0.02 -0.02 12 1 -0.01 -0.05 0.02 0.27 0.72 -0.19 -0.02 -0.02 0.00 13 1 -0.38 0.03 0.14 0.39 -0.05 -0.13 0.53 -0.05 -0.19 14 1 -0.21 0.14 -0.28 -0.24 0.14 -0.30 0.34 -0.22 0.45 15 1 0.59 -0.08 -0.22 0.12 -0.02 -0.04 0.38 -0.06 -0.14 16 1 0.30 -0.17 0.41 -0.03 0.01 -0.03 0.21 -0.12 0.28 17 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 3174.7331 3201.8318 3216.0152 Red. masses -- 1.1006 1.0877 1.0940 Frc consts -- 6.5357 6.5700 6.6668 IR Inten -- 5.1872 3.9753 6.9018 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 7 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 7 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.08 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.01 0.15 0.21 -0.00 0.00 -0.00 0.00 0.00 0.00 20 1 0.06 0.11 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.89 0.25 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 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 -0.05 -0.02 0.04 0.05 0.02 -0.03 26 6 -0.00 0.00 -0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.06 27 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 31 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.08 0.00 -0.03 -0.11 0.00 -0.05 35 1 0.00 -0.00 0.00 0.10 -0.24 0.60 0.12 -0.27 0.67 36 1 -0.00 -0.00 0.00 0.56 0.28 -0.40 -0.50 -0.24 0.35 37 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 3247.1871 3254.3684 3593.2806 Red. masses -- 1.0912 1.0928 1.0766 Frc consts -- 6.7793 6.8190 8.1901 IR Inten -- 4.3136 1.7954 25.3128 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 7 -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 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.49 0.87 0.06 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 0.01 -0.01 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.01 0.03 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.14 -0.37 0.91 0.00 -0.00 0.01 -0.00 0.00 -0.00 31 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.01 -0.00 -0.00 0.92 -0.00 0.36 0.00 0.00 0.00 35 1 -0.00 0.01 -0.01 0.02 -0.05 0.13 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 37 1 0.00 -0.00 0.01 -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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 7 and mass 14.00307 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 305.10117 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5233.497721 8905.323917 12176.930611 X 0.999391 -0.034169 0.007039 Y 0.034103 0.999376 0.009227 Z -0.007350 -0.008981 0.999933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01655 0.00973 0.00711 Rotational constants (GHZ): 0.34484 0.20266 0.14821 Zero-point vibrational energy 755627.2 (Joules/Mol) 180.59924 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.21 34.98 48.55 65.37 80.03 (Kelvin) 96.14 114.46 153.72 187.95 230.84 241.55 252.54 273.08 304.74 313.97 349.13 388.49 398.38 430.85 471.13 500.61 553.60 588.85 633.58 669.70 713.09 736.39 779.92 809.98 834.04 860.50 901.23 987.66 1004.53 1018.36 1057.27 1079.69 1112.66 1172.77 1178.95 1191.39 1197.20 1262.51 1281.89 1315.36 1335.24 1361.85 1392.37 1442.11 1445.38 1466.63 1497.47 1510.79 1528.51 1576.44 1607.81 1617.46 1649.59 1668.49 1713.24 1724.20 1725.39 1745.79 1777.46 1830.60 1882.87 1891.04 1895.87 1929.52 1952.46 1990.73 2013.01 2019.05 2042.49 2054.12 2089.82 2094.09 2142.26 2154.69 2170.03 2182.25 2194.88 2199.48 2220.82 2343.26 2364.69 2418.05 2459.07 2604.17 2616.28 4359.46 4387.91 4406.34 4408.55 4433.57 4466.70 4490.35 4512.30 4526.50 4567.73 4606.72 4627.13 4671.98 4682.31 5169.93 Zero-point correction= 0.287803 (Hartree/Particle) Thermal correction to Energy= 0.308211 Thermal correction to Enthalpy= 0.309155 Thermal correction to Gibbs Free Energy= 0.235641 Sum of electronic and zero-point Energies= -1082.533006 Sum of electronic and thermal Energies= -1082.512599 Sum of electronic and thermal Enthalpies= -1082.511654 Sum of electronic and thermal Free Energies= -1082.585168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 193.405 74.999 154.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.043 Rotational 0.889 2.981 34.694 Vibrational 191.628 69.037 76.985 Vibration 1 0.593 1.986 6.897 Vibration 2 0.593 1.985 6.246 Vibration 3 0.594 1.983 5.596 Vibration 4 0.595 1.979 5.007 Vibration 5 0.596 1.975 4.607 Vibration 6 0.598 1.970 4.245 Vibration 7 0.600 1.963 3.902 Vibration 8 0.606 1.944 3.326 Vibration 9 0.612 1.923 2.937 Vibration 10 0.622 1.891 2.545 Vibration 11 0.625 1.882 2.459 Vibration 12 0.627 1.873 2.375 Vibration 13 0.633 1.854 2.230 Vibration 14 0.643 1.823 2.028 Vibration 15 0.646 1.813 1.974 Vibration 16 0.659 1.775 1.783 Vibration 17 0.674 1.728 1.596 Vibration 18 0.678 1.716 1.553 Vibration 19 0.692 1.675 1.420 Vibration 20 0.711 1.621 1.273 Vibration 21 0.726 1.579 1.175 Vibration 22 0.754 1.503 1.020 Vibration 23 0.774 1.450 0.929 Vibration 24 0.800 1.382 0.825 Vibration 25 0.823 1.327 0.750 Vibration 26 0.851 1.260 0.669 Vibration 27 0.867 1.224 0.629 Vibration 28 0.897 1.157 0.561 Vibration 29 0.919 1.111 0.518 Vibration 30 0.936 1.075 0.486 Vibration 31 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.409853-108 -108.387372 -249.571148 Total V=0 0.983553D+24 23.992798 55.245458 Vib (Bot) 0.229442-123 -123.639327 -284.690072 Vib (Bot) 1 0.118247D+02 1.072789 2.470187 Vib (Bot) 2 0.851808D+01 0.930342 2.142191 Vib (Bot) 3 0.613371D+01 0.787724 1.813800 Vib (Bot) 4 0.455201D+01 0.658203 1.515568 Vib (Bot) 5 0.371452D+01 0.569903 1.312250 Vib (Bot) 6 0.308785D+01 0.489656 1.127475 Vib (Bot) 7 0.258890D+01 0.413115 0.951233 Vib (Bot) 8 0.191827D+01 0.282910 0.651425 Vib (Bot) 9 0.156035D+01 0.193221 0.444908 Vib (Bot) 10 0.125989D+01 0.100333 0.231025 Vib (Bot) 11 0.120120D+01 0.079616 0.183323 Vib (Bot) 12 0.114602D+01 0.059192 0.136295 Vib (Bot) 13 0.105453D+01 0.023061 0.053099 Vib (Bot) 14 0.937066D+00 -0.028230 -0.065002 Vib (Bot) 15 0.907101D+00 -0.042344 -0.097501 Vib (Bot) 16 0.807060D+00 -0.093094 -0.214357 Vib (Bot) 17 0.715734D+00 -0.145248 -0.334447 Vib (Bot) 18 0.695494D+00 -0.157706 -0.363132 Vib (Bot) 19 0.635262D+00 -0.197047 -0.453717 Vib (Bot) 20 0.571498D+00 -0.242985 -0.559494 Vib (Bot) 21 0.530965D+00 -0.274935 -0.633060 Vib (Bot) 22 0.468335D+00 -0.329444 -0.758572 Vib (Bot) 23 0.432520D+00 -0.363994 -0.838128 Vib (Bot) 24 0.392457D+00 -0.406207 -0.935327 Vib (Bot) 25 0.363757D+00 -0.439188 -1.011268 Vib (Bot) 26 0.332898D+00 -0.477689 -1.099920 Vib (Bot) 27 0.317735D+00 -0.497935 -1.146538 Vib (Bot) 28 0.291704D+00 -0.535058 -1.232016 Vib (Bot) 29 0.275278D+00 -0.560228 -1.289973 Vib (Bot) 30 0.262954D+00 -0.580121 -1.335777 Vib (Bot) 31 0.250161D+00 -0.601780 -1.385650 Vib (V=0) 0.550608D+09 8.740843 20.126534 Vib (V=0) 1 0.123352D+02 1.091147 2.512459 Vib (V=0) 2 0.903274D+01 0.955819 2.200856 Vib (V=0) 3 0.665406D+01 0.823087 1.895227 Vib (V=0) 4 0.507939D+01 0.705811 1.625190 Vib (V=0) 5 0.424802D+01 0.628187 1.446453 Vib (V=0) 6 0.362807D+01 0.559675 1.288700 Vib (V=0) 7 0.313674D+01 0.496479 1.143184 Vib (V=0) 8 0.248237D+01 0.394866 0.909212 Vib (V=0) 9 0.213850D+01 0.330109 0.760105 Vib (V=0) 10 0.185548D+01 0.268456 0.618143 Vib (V=0) 11 0.180111D+01 0.255540 0.588403 Vib (V=0) 12 0.175035D+01 0.243124 0.559813 Vib (V=0) 13 0.166707D+01 0.221953 0.511065 Vib (V=0) 14 0.156212D+01 0.193714 0.446042 Vib (V=0) 15 0.153578D+01 0.186328 0.429036 Vib (V=0) 16 0.144939D+01 0.161186 0.371145 Vib (V=0) 17 0.137308D+01 0.137697 0.317059 Vib (V=0) 18 0.135657D+01 0.132442 0.304960 Vib (V=0) 19 0.130843D+01 0.116750 0.268827 Vib (V=0) 20 0.125935D+01 0.100146 0.230595 Vib (V=0) 21 0.122933D+01 0.089669 0.206470 Vib (V=0) 22 0.118508D+01 0.073748 0.169812 Vib (V=0) 23 0.116112D+01 0.064875 0.149381 Vib (V=0) 24 0.113563D+01 0.055236 0.127186 Vib (V=0) 25 0.111832D+01 0.048566 0.111827 Vib (V=0) 26 0.110068D+01 0.041663 0.095932 Vib (V=0) 27 0.109241D+01 0.038388 0.088391 Vib (V=0) 28 0.107887D+01 0.032969 0.075915 Vib (V=0) 29 0.107077D+01 0.029696 0.068378 Vib (V=0) 30 0.106493D+01 0.027321 0.062908 Vib (V=0) 31 0.105909D+01 0.024933 0.057409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.209469D+09 8.321120 19.160086 Rotational 0.852777D+07 6.930835 15.958838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014608 0.000009424 0.000018060 2 7 -0.000003075 -0.000020082 -0.000015126 3 6 0.000001404 0.000007321 0.000009361 4 7 0.000000290 -0.000000233 0.000003242 5 6 0.000005966 -0.000004368 -0.000005846 6 6 -0.000013742 -0.000001071 0.000007054 7 6 0.000011405 -0.000006400 -0.000010903 8 8 -0.000002218 0.000001899 -0.000000690 9 8 -0.000007237 -0.000001612 0.000041783 10 6 0.000001510 0.000012153 -0.000048502 11 6 0.000000202 0.000001239 0.000005341 12 1 0.000000097 -0.000000829 0.000000738 13 1 -0.000001323 0.000000102 -0.000001895 14 1 0.000000735 0.000002589 -0.000000318 15 1 0.000003788 -0.000000858 0.000005771 16 1 -0.000001127 -0.000004040 0.000004650 17 1 -0.000002328 0.000001128 0.000000339 18 6 -0.000002443 0.000006308 -0.000001685 19 1 -0.000000610 0.000000150 0.000003494 20 1 0.000002380 -0.000001725 0.000000028 21 1 -0.000002494 -0.000000276 -0.000000210 22 8 0.000003135 -0.000002716 -0.000006830 23 1 -0.000001622 0.000008312 0.000002595 24 6 -0.000007021 -0.000001038 -0.000009778 25 6 -0.000003429 -0.000001824 -0.000000961 26 6 -0.000002079 0.000004456 -0.000004030 27 6 0.000007484 -0.000008389 0.000008552 28 6 -0.000009796 0.000007390 -0.000015505 29 6 0.000005777 -0.000003501 0.000005656 30 1 -0.000000481 -0.000002490 0.000001063 31 7 -0.000001454 -0.000001835 0.000011353 32 8 0.000005463 0.000003452 -0.000000678 33 8 0.000000287 -0.000005058 -0.000002095 34 1 0.000001028 0.000002242 0.000000395 35 1 0.000001144 0.000001634 -0.000000390 36 1 -0.000000140 0.000001241 -0.000000742 37 1 -0.000004085 -0.000002695 -0.000003286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048502 RMS 0.000008406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035519 RMS 0.000003667 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 --- 0.00179 0.00217 0.00239 0.00272 0.00288 Eigenvalues --- 0.00318 0.00364 0.00437 0.00667 0.01198 Eigenvalues --- 0.01687 0.01780 0.01844 0.02007 0.02047 Eigenvalues --- 0.02123 0.02370 0.02461 0.02604 0.02761 Eigenvalues --- 0.02825 0.03725 0.04350 0.04513 0.04675 Eigenvalues --- 0.04711 0.04803 0.04966 0.05513 0.05747 Eigenvalues --- 0.05847 0.05984 0.06234 0.06308 0.06484 Eigenvalues --- 0.09668 0.10543 0.10939 0.11292 0.11580 Eigenvalues --- 0.11861 0.12181 0.12381 0.12622 0.12751 Eigenvalues --- 0.12976 0.13524 0.13757 0.14419 0.15060 Eigenvalues --- 0.17001 0.17432 0.17540 0.18517 0.18711 Eigenvalues --- 0.19264 0.19624 0.20349 0.20764 0.21258 Eigenvalues --- 0.22634 0.22975 0.23450 0.23515 0.24358 Eigenvalues --- 0.24450 0.26352 0.28622 0.29244 0.29850 Eigenvalues --- 0.30646 0.31153 0.31859 0.32870 0.32948 Eigenvalues --- 0.33510 0.33607 0.33781 0.34206 0.34254 Eigenvalues --- 0.34379 0.34620 0.34811 0.35013 0.35229 Eigenvalues --- 0.35589 0.36252 0.36422 0.36506 0.36872 Eigenvalues --- 0.38264 0.39130 0.39415 0.42805 0.44873 Eigenvalues --- 0.46127 0.46262 0.47397 0.47608 0.51629 Eigenvalues --- 0.61229 0.66534 0.77987 0.86740 0.87148 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021872 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75178 -0.00001 0.00000 -0.00001 -0.00001 2.75177 R2 2.92153 -0.00001 0.00000 -0.00004 -0.00004 2.92149 R3 2.87621 0.00001 0.00000 0.00005 0.00005 2.87626 R4 2.07691 -0.00000 0.00000 0.00000 0.00000 2.07691 R5 2.61056 0.00001 0.00000 0.00007 0.00007 2.61063 R6 1.91435 0.00000 0.00000 0.00002 0.00002 1.91436 R7 2.69584 -0.00000 0.00000 -0.00002 -0.00002 2.69583 R8 2.29759 -0.00001 0.00000 -0.00001 -0.00001 2.29757 R9 2.41832 0.00000 0.00000 0.00001 0.00001 2.41833 R10 2.90822 0.00000 0.00000 -0.00000 -0.00000 2.90821 R11 2.84100 -0.00000 0.00000 -0.00001 -0.00001 2.84100 R12 2.87945 0.00000 0.00000 0.00002 0.00002 2.87948 R13 2.07439 -0.00000 0.00000 -0.00000 -0.00000 2.07439 R14 2.29342 0.00000 0.00000 0.00001 0.00001 2.29342 R15 2.53758 -0.00001 0.00000 -0.00004 -0.00004 2.53754 R16 2.74772 0.00004 0.00000 0.00017 0.00017 2.74788 R17 2.86466 -0.00000 0.00000 -0.00003 -0.00003 2.86463 R18 2.06715 -0.00001 0.00000 -0.00003 -0.00003 2.06712 R19 2.06806 -0.00000 0.00000 -0.00002 -0.00002 2.06804 R20 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 R21 2.06857 -0.00000 0.00000 -0.00001 -0.00001 2.06856 R22 2.06830 -0.00000 0.00000 -0.00001 -0.00001 2.06829 R23 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 R24 2.07397 -0.00000 0.00000 -0.00001 -0.00001 2.07396 R25 2.06144 -0.00000 0.00000 -0.00000 -0.00000 2.06144 R26 2.65126 -0.00000 0.00000 -0.00001 -0.00001 2.65125 R27 2.64099 -0.00001 0.00000 -0.00001 -0.00001 2.64097 R28 2.63773 -0.00001 0.00000 -0.00001 -0.00001 2.63772 R29 2.05259 -0.00000 0.00000 -0.00001 -0.00001 2.05258 R30 2.63309 -0.00001 0.00000 -0.00002 -0.00002 2.63306 R31 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05186 R32 2.63152 0.00000 0.00000 0.00002 0.00002 2.63153 R33 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04626 R34 2.63238 0.00000 0.00000 0.00001 0.00001 2.63239 R35 2.78697 -0.00001 0.00000 -0.00005 -0.00005 2.78692 R36 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R37 2.32533 -0.00001 0.00000 -0.00000 -0.00000 2.32533 R38 2.32387 -0.00000 0.00000 -0.00000 -0.00000 2.32387 A1 1.86834 0.00000 0.00000 -0.00003 -0.00003 1.86831 A2 1.93306 0.00000 0.00000 -0.00002 -0.00002 1.93305 A3 1.94445 0.00000 0.00000 0.00007 0.00007 1.94452 A4 1.95865 -0.00000 0.00000 -0.00005 -0.00005 1.95860 A5 1.86871 0.00000 0.00000 0.00006 0.00006 1.86877 A6 1.89032 -0.00000 0.00000 -0.00003 -0.00003 1.89029 A7 2.15750 -0.00000 0.00000 -0.00010 -0.00010 2.15741 A8 2.05587 0.00000 0.00000 -0.00009 -0.00009 2.05578 A9 1.98332 -0.00000 0.00000 -0.00014 -0.00014 1.98318 A10 2.04929 0.00000 0.00000 0.00003 0.00003 2.04931 A11 2.12709 0.00000 0.00000 -0.00002 -0.00002 2.12707 A12 2.10670 -0.00000 0.00000 -0.00001 -0.00001 2.10669 A13 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A14 2.14835 -0.00000 0.00000 -0.00002 -0.00002 2.14833 A15 2.07207 -0.00000 0.00000 -0.00003 -0.00003 2.07203 A16 2.06228 0.00000 0.00000 0.00005 0.00005 2.06233 A17 1.90975 0.00000 0.00000 0.00001 0.00001 1.90976 A18 1.92175 0.00001 0.00000 0.00008 0.00008 1.92183 A19 1.91429 -0.00000 0.00000 -0.00005 -0.00005 1.91424 A20 1.95532 -0.00001 0.00000 -0.00004 -0.00004 1.95528 A21 1.87035 0.00000 0.00000 0.00000 0.00000 1.87035 A22 1.89139 -0.00000 0.00000 -0.00001 -0.00001 1.89138 A23 2.16565 0.00000 0.00000 -0.00000 -0.00000 2.16564 A24 1.94620 -0.00000 0.00000 -0.00002 -0.00002 1.94619 A25 2.17128 0.00000 0.00000 0.00002 0.00002 2.17130 A26 2.02535 0.00000 0.00000 -0.00002 -0.00002 2.02534 A27 1.87552 -0.00000 0.00000 -0.00004 -0.00004 1.87548 A28 1.89092 -0.00000 0.00000 -0.00005 -0.00005 1.89087 A29 1.89268 -0.00000 0.00000 -0.00007 -0.00007 1.89261 A30 1.96133 0.00000 0.00000 0.00006 0.00006 1.96139 A31 1.96071 0.00000 0.00000 0.00004 0.00004 1.96075 A32 1.88061 0.00000 0.00000 0.00005 0.00005 1.88066 A33 1.91283 0.00000 0.00000 0.00001 0.00001 1.91284 A34 1.93872 0.00000 0.00000 0.00002 0.00002 1.93874 A35 1.93734 -0.00000 0.00000 -0.00002 -0.00002 1.93733 A36 1.89024 -0.00000 0.00000 -0.00001 -0.00001 1.89023 A37 1.89036 -0.00000 0.00000 -0.00001 -0.00001 1.89035 A38 1.89306 -0.00000 0.00000 0.00001 0.00001 1.89307 A39 1.93148 -0.00000 0.00000 -0.00004 -0.00004 1.93144 A40 1.92534 0.00000 0.00000 0.00008 0.00008 1.92542 A41 1.91278 -0.00000 0.00000 -0.00004 -0.00004 1.91274 A42 1.86827 0.00000 0.00000 0.00001 0.00001 1.86828 A43 1.91752 0.00000 0.00000 -0.00003 -0.00003 1.91749 A44 1.90793 -0.00000 0.00000 0.00002 0.00002 1.90795 A45 2.11268 -0.00000 0.00000 -0.00002 -0.00002 2.11266 A46 2.09225 0.00000 0.00000 0.00002 0.00002 2.09227 A47 2.07807 0.00000 0.00000 0.00000 0.00000 2.07807 A48 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A49 2.08117 -0.00000 0.00000 -0.00002 -0.00002 2.08115 A50 2.09213 0.00000 0.00000 0.00002 0.00002 2.09215 A51 2.10046 0.00000 0.00000 0.00000 0.00000 2.10047 A52 2.09307 -0.00000 0.00000 -0.00001 -0.00001 2.09307 A53 2.08965 0.00000 0.00000 0.00001 0.00001 2.08965 A54 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 A55 2.13160 0.00000 0.00000 0.00001 0.00001 2.13160 A56 2.08922 -0.00000 0.00000 -0.00002 -0.00002 2.08920 A57 2.13745 -0.00000 0.00000 -0.00003 -0.00003 2.13742 A58 2.07349 0.00000 0.00000 0.00001 0.00001 2.07350 A59 2.07224 0.00000 0.00000 0.00001 0.00001 2.07225 A60 2.07819 0.00000 0.00000 0.00001 0.00001 2.07820 A61 2.11826 -0.00000 0.00000 -0.00000 -0.00000 2.11826 A62 2.08670 -0.00000 0.00000 -0.00001 -0.00001 2.08669 A63 2.05159 0.00000 0.00000 0.00001 0.00001 2.05159 A64 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 A65 2.17776 -0.00000 0.00000 -0.00001 -0.00001 2.17775 D1 0.72390 0.00000 0.00000 0.00027 0.00027 0.72417 D2 -2.88090 -0.00000 0.00000 -0.00061 -0.00061 -2.88151 D3 2.86425 0.00000 0.00000 0.00018 0.00018 2.86443 D4 -0.74056 -0.00000 0.00000 -0.00069 -0.00069 -0.74125 D5 -1.31365 -0.00000 0.00000 0.00018 0.00018 -1.31347 D6 1.36473 -0.00000 0.00000 -0.00069 -0.00069 1.36403 D7 -0.81202 -0.00000 0.00000 -0.00012 -0.00012 -0.81214 D8 -2.96835 -0.00000 0.00000 -0.00014 -0.00014 -2.96849 D9 1.23498 -0.00000 0.00000 -0.00014 -0.00014 1.23484 D10 -2.93635 -0.00000 0.00000 -0.00006 -0.00006 -2.93641 D11 1.19050 0.00000 0.00000 -0.00007 -0.00007 1.19043 D12 -0.88935 -0.00000 0.00000 -0.00007 -0.00007 -0.88943 D13 1.27493 0.00000 0.00000 -0.00003 -0.00003 1.27491 D14 -0.88140 0.00000 0.00000 -0.00004 -0.00004 -0.88144 D15 -2.96125 0.00000 0.00000 -0.00005 -0.00005 -2.96130 D16 -0.69848 0.00000 0.00000 0.00029 0.00029 -0.69820 D17 2.46404 0.00000 0.00000 0.00029 0.00029 2.46433 D18 1.38843 0.00000 0.00000 0.00021 0.00021 1.38864 D19 -1.73223 0.00000 0.00000 0.00021 0.00021 -1.73202 D20 -2.83563 -0.00000 0.00000 0.00023 0.00023 -2.83540 D21 0.32689 -0.00000 0.00000 0.00023 0.00023 0.32713 D22 -0.21627 -0.00000 0.00000 -0.00031 -0.00031 -0.21658 D23 2.94101 0.00000 0.00000 -0.00027 -0.00027 2.94074 D24 -2.91174 0.00000 0.00000 0.00052 0.00052 -2.91122 D25 0.24555 0.00000 0.00000 0.00056 0.00056 0.24611 D26 -0.19176 0.00000 0.00000 0.00018 0.00018 -0.19159 D27 2.93434 -0.00000 0.00000 0.00013 0.00013 2.93447 D28 -0.00830 0.00000 0.00000 -0.00001 -0.00001 -0.00831 D29 -3.11569 0.00000 0.00000 -0.00002 -0.00002 -3.11572 D30 0.53986 -0.00000 0.00000 -0.00001 -0.00001 0.53985 D31 2.67626 0.00000 0.00000 0.00008 0.00008 2.67634 D32 -1.53458 0.00000 0.00000 0.00004 0.00004 -1.53454 D33 -2.63574 -0.00000 0.00000 -0.00000 -0.00000 -2.63575 D34 -0.49935 0.00000 0.00000 0.00009 0.00009 -0.49926 D35 1.57300 0.00000 0.00000 0.00005 0.00005 1.57305 D36 2.18897 -0.00000 0.00000 -0.00059 -0.00059 2.18838 D37 -2.02996 -0.00000 0.00000 -0.00056 -0.00056 -2.03052 D38 0.07158 0.00000 0.00000 -0.00050 -0.00050 0.07108 D39 -0.92013 -0.00000 0.00000 -0.00060 -0.00060 -0.92073 D40 1.14412 -0.00000 0.00000 -0.00056 -0.00056 1.14356 D41 -3.03752 -0.00000 0.00000 -0.00051 -0.00051 -3.03803 D42 0.71604 0.00000 0.00000 -0.00020 -0.00020 0.71584 D43 -2.43612 0.00000 0.00000 -0.00022 -0.00022 -2.43634 D44 -1.41351 -0.00000 0.00000 -0.00025 -0.00025 -1.41376 D45 1.71752 -0.00000 0.00000 -0.00027 -0.00027 1.71725 D46 2.80981 -0.00000 0.00000 -0.00022 -0.00022 2.80959 D47 -0.34235 0.00000 0.00000 -0.00024 -0.00024 -0.34259 D48 -3.12635 0.00000 0.00000 0.00002 0.00002 -3.12633 D49 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00463 D50 -3.12527 0.00000 0.00000 0.00044 0.00044 -3.12483 D51 -1.00210 0.00000 0.00000 0.00046 0.00046 -1.00164 D52 1.03450 0.00000 0.00000 0.00045 0.00045 1.03496 D53 3.14008 -0.00000 0.00000 -0.00003 -0.00003 3.14005 D54 -1.05505 0.00000 0.00000 -0.00002 -0.00002 -1.05508 D55 1.05275 0.00000 0.00000 -0.00002 -0.00002 1.05273 D56 1.06152 0.00000 0.00000 0.00002 0.00002 1.06153 D57 -3.13362 0.00000 0.00000 0.00003 0.00003 -3.13359 D58 -1.02582 0.00000 0.00000 0.00004 0.00004 -1.02578 D59 -1.06275 -0.00000 0.00000 -0.00012 -0.00012 -1.06287 D60 1.02530 -0.00000 0.00000 -0.00011 -0.00011 1.02519 D61 3.13310 -0.00000 0.00000 -0.00010 -0.00010 3.13300 D62 -3.12078 0.00000 0.00000 0.00002 0.00002 -3.12077 D63 0.03235 0.00000 0.00000 0.00002 0.00002 0.03236 D64 0.00005 0.00000 0.00000 0.00002 0.00002 0.00006 D65 -3.13001 0.00000 0.00000 0.00002 0.00002 -3.12999 D66 3.11778 -0.00000 0.00000 -0.00001 -0.00001 3.11777 D67 -0.01441 -0.00000 0.00000 -0.00001 -0.00001 -0.01442 D68 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D69 -3.13549 -0.00000 0.00000 -0.00001 -0.00001 -3.13550 D70 0.00242 -0.00000 0.00000 -0.00001 -0.00001 0.00241 D71 -3.13668 -0.00000 0.00000 -0.00001 -0.00001 -3.13668 D72 3.13240 -0.00000 0.00000 -0.00001 -0.00001 3.13239 D73 -0.00669 -0.00000 0.00000 -0.00001 -0.00001 -0.00670 D74 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D75 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13867 D76 3.13757 -0.00000 0.00000 -0.00001 -0.00001 3.13756 D77 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D78 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00183 D79 -3.13854 0.00000 0.00000 0.00001 0.00001 -3.13854 D80 3.13543 -0.00000 0.00000 -0.00001 -0.00001 3.13543 D81 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D82 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D83 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D85 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D86 -0.01633 -0.00000 0.00000 -0.00002 -0.00002 -0.01635 D87 3.12693 0.00000 0.00000 0.00003 0.00003 3.12696 D88 3.12997 -0.00000 0.00000 -0.00003 -0.00003 3.12994 D89 -0.00997 0.00000 0.00000 0.00003 0.00003 -0.00994 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.643522D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 -DE/DX = 0.0 ! ! R2 R(1,6) 1.546 -DE/DX = 0.0 ! ! R3 R(1,24) 1.522 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,23) 1.013 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4266 -DE/DX = 0.0 ! ! R8 R(3,22) 1.2158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2797 -DE/DX = 0.0 ! ! R10 R(5,6) 1.539 -DE/DX = 0.0 ! ! R11 R(5,18) 1.5034 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5237 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0977 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2136 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3428 -DE/DX = 0.0 ! ! R16 R(9,10) 1.454 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5159 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0939 -DE/DX = 0.0 ! ! R19 R(10,16) 1.0944 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0946 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,19) 1.097 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0975 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0909 -DE/DX = 0.0 ! ! R26 R(24,25) 1.403 -DE/DX = 0.0 ! ! R27 R(24,29) 1.3975 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3958 -DE/DX = 0.0 ! ! R29 R(25,36) 1.0862 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3934 -DE/DX = 0.0 ! ! R31 R(26,35) 1.0858 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3925 -DE/DX = 0.0 ! ! R33 R(27,34) 1.0828 -DE/DX = 0.0 ! ! R34 R(28,29) 1.393 -DE/DX = 0.0 ! ! R35 R(28,31) 1.4748 -DE/DX = 0.0 ! ! R36 R(29,30) 1.0835 -DE/DX = 0.0 ! ! R37 R(31,32) 1.2305 -DE/DX = 0.0 ! ! R38 R(31,33) 1.2297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.0478 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.7564 -DE/DX = 0.0 ! ! A3 A(2,1,37) 111.4085 -DE/DX = 0.0 ! ! A4 A(6,1,24) 112.2222 -DE/DX = 0.0 ! ! A5 A(6,1,37) 107.0692 -DE/DX = 0.0 ! ! A6 A(24,1,37) 108.3072 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6158 -DE/DX = 0.0 ! ! A8 A(1,2,23) 117.7929 -DE/DX = 0.0 ! ! A9 A(3,2,23) 113.6361 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4155 -DE/DX = 0.0 ! ! A11 A(2,3,22) 121.8733 -DE/DX = 0.0 ! ! A12 A(4,3,22) 120.705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6582 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.0917 -DE/DX = 0.0 ! ! A15 A(4,5,18) 118.7206 -DE/DX = 0.0 ! ! A16 A(6,5,18) 118.1598 -DE/DX = 0.0 ! ! A17 A(1,6,5) 109.4204 -DE/DX = 0.0 ! ! A18 A(1,6,7) 110.1084 -DE/DX = 0.0 ! ! A19 A(1,6,17) 109.6805 -DE/DX = 0.0 ! ! A20 A(5,6,7) 112.0318 -DE/DX = 0.0 ! ! A21 A(5,6,17) 107.1632 -DE/DX = 0.0 ! ! A22 A(7,6,17) 108.3687 -DE/DX = 0.0 ! ! A23 A(6,7,8) 124.0824 -DE/DX = 0.0 ! ! A24 A(6,7,9) 111.5093 -DE/DX = 0.0 ! ! A25 A(8,7,9) 124.4053 -DE/DX = 0.0 ! ! A26 A(7,9,10) 116.0442 -DE/DX = 0.0 ! ! A27 A(9,10,11) 107.4596 -DE/DX = 0.0 ! ! A28 A(9,10,15) 108.3419 -DE/DX = 0.0 ! ! A29 A(9,10,16) 108.4424 -DE/DX = 0.0 ! ! A30 A(11,10,15) 112.3761 -DE/DX = 0.0 ! ! A31 A(11,10,16) 112.3401 -DE/DX = 0.0 ! ! A32 A(15,10,16) 107.7509 -DE/DX = 0.0 ! ! A33 A(10,11,12) 109.597 -DE/DX = 0.0 ! ! A34 A(10,11,13) 111.0804 -DE/DX = 0.0 ! ! A35 A(10,11,14) 111.0017 -DE/DX = 0.0 ! ! A36 A(12,11,13) 108.3027 -DE/DX = 0.0 ! ! A37 A(12,11,14) 108.3095 -DE/DX = 0.0 ! ! A38 A(13,11,14) 108.4643 -DE/DX = 0.0 ! ! A39 A(5,18,19) 110.6659 -DE/DX = 0.0 ! ! A40 A(5,18,20) 110.3138 -DE/DX = 0.0 ! ! A41 A(5,18,21) 109.5944 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.0442 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.8658 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.3162 -DE/DX = 0.0 ! ! A45 A(1,24,25) 121.0476 -DE/DX = 0.0 ! ! A46 A(1,24,29) 119.8771 -DE/DX = 0.0 ! ! A47 A(25,24,29) 119.0646 -DE/DX = 0.0 ! ! A48 A(24,25,26) 120.8844 -DE/DX = 0.0 ! ! A49 A(24,25,36) 119.242 -DE/DX = 0.0 ! ! A50 A(26,25,36) 119.8703 -DE/DX = 0.0 ! ! A51 A(25,26,27) 120.3477 -DE/DX = 0.0 ! ! A52 A(25,26,35) 119.9243 -DE/DX = 0.0 ! ! A53 A(27,26,35) 119.7279 -DE/DX = 0.0 ! ! A54 A(26,27,28) 118.1645 -DE/DX = 0.0 ! ! A55 A(26,27,34) 122.1315 -DE/DX = 0.0 ! ! A56 A(28,27,34) 119.7035 -DE/DX = 0.0 ! ! A57 A(27,28,29) 122.4668 -DE/DX = 0.0 ! ! A58 A(27,28,31) 118.802 -DE/DX = 0.0 ! ! A59 A(29,28,31) 118.7306 -DE/DX = 0.0 ! ! A60 A(24,29,28) 119.0715 -DE/DX = 0.0 ! ! A61 A(24,29,30) 121.3675 -DE/DX = 0.0 ! ! A62 A(28,29,30) 119.5588 -DE/DX = 0.0 ! ! A63 A(28,31,32) 117.5473 -DE/DX = 0.0 ! ! A64 A(28,31,33) 117.6762 -DE/DX = 0.0 ! ! A65 A(32,31,33) 124.7764 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 41.4766 -DE/DX = 0.0 ! ! D2 D(6,1,2,23) -165.0636 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 164.1094 -DE/DX = 0.0 ! ! D4 D(24,1,2,23) -42.4308 -DE/DX = 0.0 ! ! D5 D(37,1,2,3) -75.2667 -DE/DX = 0.0 ! ! D6 D(37,1,2,23) 78.1931 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -46.5251 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -170.0739 -DE/DX = 0.0 ! ! D9 D(2,1,6,17) 70.7593 -DE/DX = 0.0 ! ! D10 D(24,1,6,5) -168.2406 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) 68.2106 -DE/DX = 0.0 ! ! D12 D(24,1,6,17) -50.9562 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) 73.0483 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) -50.5005 -DE/DX = 0.0 ! ! D15 D(37,1,6,17) -169.6673 -DE/DX = 0.0 ! ! D16 D(2,1,24,25) -40.0202 -DE/DX = 0.0 ! ! D17 D(2,1,24,29) 141.179 -DE/DX = 0.0 ! ! D18 D(6,1,24,25) 79.5512 -DE/DX = 0.0 ! ! D19 D(6,1,24,29) -99.2496 -DE/DX = 0.0 ! ! D20 D(37,1,24,25) -162.4695 -DE/DX = 0.0 ! ! D21 D(37,1,24,29) 18.7296 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -12.3914 -DE/DX = 0.0 ! ! D23 D(1,2,3,22) 168.5075 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) -166.8302 -DE/DX = 0.0 ! ! D25 D(23,2,3,22) 14.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -10.9871 -DE/DX = 0.0 ! ! D27 D(22,3,4,5) 168.125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.4754 -DE/DX = 0.0 ! ! D29 D(3,4,5,18) -178.5161 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 30.9318 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 153.3385 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -87.925 -DE/DX = 0.0 ! ! D33 D(18,5,6,1) -151.0171 -DE/DX = 0.0 ! ! D34 D(18,5,6,7) -28.6104 -DE/DX = 0.0 ! ! D35 D(18,5,6,17) 90.1261 -DE/DX = 0.0 ! ! D36 D(4,5,18,19) 125.4188 -DE/DX = 0.0 ! ! D37 D(4,5,18,20) -116.3083 -DE/DX = 0.0 ! ! D38 D(4,5,18,21) 4.1012 -DE/DX = 0.0 ! ! D39 D(6,5,18,19) -52.7194 -DE/DX = 0.0 ! ! D40 D(6,5,18,20) 65.5535 -DE/DX = 0.0 ! ! D41 D(6,5,18,21) -174.037 -DE/DX = 0.0 ! ! D42 D(1,6,7,8) 41.0262 -DE/DX = 0.0 ! ! D43 D(1,6,7,9) -139.5792 -DE/DX = 0.0 ! ! D44 D(5,6,7,8) -80.9881 -DE/DX = 0.0 ! ! D45 D(5,6,7,9) 98.4066 -DE/DX = 0.0 ! ! D46 D(17,6,7,8) 160.9903 -DE/DX = 0.0 ! ! D47 D(17,6,7,9) -19.615 -DE/DX = 0.0 ! ! D48 D(6,7,9,10) -179.1266 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 0.2657 -DE/DX = 0.0 ! ! D50 D(7,9,10,11) -179.0645 -DE/DX = 0.0 ! ! D51 D(7,9,10,15) -57.4162 -DE/DX = 0.0 ! ! D52 D(7,9,10,16) 59.2726 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 179.9135 -DE/DX = 0.0 ! ! D54 D(9,10,11,13) -60.4501 -DE/DX = 0.0 ! ! D55 D(9,10,11,14) 60.318 -DE/DX = 0.0 ! ! D56 D(15,10,11,12) 60.8203 -DE/DX = 0.0 ! ! D57 D(15,10,11,13) -179.5433 -DE/DX = 0.0 ! ! D58 D(15,10,11,14) -58.7751 -DE/DX = 0.0 ! ! D59 D(16,10,11,12) -60.8909 -DE/DX = 0.0 ! ! D60 D(16,10,11,13) 58.7455 -DE/DX = 0.0 ! ! D61 D(16,10,11,14) 179.5136 -DE/DX = 0.0 ! ! D62 D(1,24,25,26) -178.8077 -DE/DX = 0.0 ! ! D63 D(1,24,25,36) 1.8532 -DE/DX = 0.0 ! ! D64 D(29,24,25,26) 0.0027 -DE/DX = 0.0 ! ! D65 D(29,24,25,36) -179.3363 -DE/DX = 0.0 ! ! D66 D(1,24,29,28) 178.6358 -DE/DX = 0.0 ! ! D67 D(1,24,29,30) -0.8255 -DE/DX = 0.0 ! ! D68 D(25,24,29,28) -0.1888 -DE/DX = 0.0 ! ! D69 D(25,24,29,30) -179.6501 -DE/DX = 0.0 ! ! D70 D(24,25,26,27) 0.1385 -DE/DX = 0.0 ! ! D71 D(24,25,26,35) -179.7183 -DE/DX = 0.0 ! ! D72 D(36,25,26,27) 179.4734 -DE/DX = 0.0 ! ! D73 D(36,25,26,35) -0.3834 -DE/DX = 0.0 ! ! D74 D(25,26,27,28) -0.0876 -DE/DX = 0.0 ! ! D75 D(25,26,27,34) -179.8335 -DE/DX = 0.0 ! ! D76 D(35,26,27,28) 179.7695 -DE/DX = 0.0 ! ! D77 D(35,26,27,34) 0.0236 -DE/DX = 0.0 ! ! D78 D(26,27,28,29) -0.1052 -DE/DX = 0.0 ! ! D79 D(26,27,28,31) -179.8253 -DE/DX = 0.0 ! ! D80 D(34,27,28,29) 179.6471 -DE/DX = 0.0 ! ! D81 D(34,27,28,31) -0.073 -DE/DX = 0.0 ! ! D82 D(27,28,29,24) 0.2451 -DE/DX = 0.0 ! ! D83 D(27,28,29,30) 179.7163 -DE/DX = 0.0 ! ! D84 D(31,28,29,24) 179.9654 -DE/DX = 0.0 ! ! D85 D(31,28,29,30) -0.5634 -DE/DX = 0.0 ! ! D86 D(27,28,31,32) -0.9354 -DE/DX = 0.0 ! ! D87 D(27,28,31,33) 179.1597 -DE/DX = 0.0 ! ! D88 D(29,28,31,32) 179.3339 -DE/DX = 0.0 ! ! D89 D(29,28,31,33) -0.571 -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 0.209508D+01 0.532515D+01 0.177628D+02 x 0.977858D+00 0.248547D+01 0.829062D+01 y -0.140679D+01 -0.357569D+01 -0.119272D+02 z -0.120586D+01 -0.306498D+01 -0.102237D+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 0.177385D+03 0.262857D+02 0.292468D+02 aniso 0.763120D+02 0.113083D+02 0.125821D+02 xx 0.181270D+03 0.268615D+02 0.298875D+02 yx 0.233041D+02 0.345331D+01 0.384233D+01 yy 0.152196D+03 0.225532D+02 0.250938D+02 zx 0.289595D+02 0.429135D+01 0.477477D+01 zy -0.278195D+01 -0.412243D+00 -0.458682D+00 zz 0.198688D+03 0.294426D+02 0.327593D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.19543108 0.35916707 0.19415080 7 1.50311563 2.47475617 -0.98336304 6 4.08182779 2.53710397 -1.38505268 7 5.57572040 0.66161065 -0.15282365 6 4.61650443 -0.74840139 1.56183072 6 1.84966876 -0.53233898 2.43112213 6 0.84719137 -3.02250348 3.47293077 8 0.08564933 -4.74794649 2.16807345 8 0.93666206 -3.07361320 6.00842195 6 0.05585020 -5.38739472 7.20028466 6 0.27423613 -5.03135841 10.03432753 1 -0.37750697 -6.74127870 11.00099544 1 2.23490398 -4.67780708 10.59087920 1 -0.88483747 -3.44195996 10.67324552 1 -1.89187167 -5.72877428 6.59782621 1 1.21264692 -6.95824952 6.51391975 1 1.79333483 0.88103971 3.94844708 6 6.28205459 -2.65480458 2.85135625 1 6.22197845 -2.40604381 4.90861144 1 5.61760903 -4.57843776 2.45197012 1 8.21918060 -2.44873921 2.17709327 8 5.06528309 4.13771932 -2.70783800 1 0.51062983 3.57425809 -2.19612455 6 -2.44450395 1.13253259 1.03393090 6 -2.89029246 3.50440574 2.13149864 6 -5.30528816 4.18893343 2.94194912 6 -7.32137242 2.51608320 2.67715156 6 -6.85178744 0.16773148 1.58645235 6 -4.45933251 -0.55237025 0.75757654 1 -4.19276225 -2.40590290 -0.07065788 7 -8.96803283 -1.62078068 1.28655802 8 -11.05851063 -0.95176558 2.05433688 8 -8.51537295 -3.67150704 0.29156616 1 -9.21729847 2.99219417 3.28213193 1 -5.61873656 6.03563576 3.77955941 1 -1.33244431 4.82605069 2.33019062 1 0.02042100 -1.24587874 -1.11227866 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.209508D+01 0.532515D+01 0.177628D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.209508D+01 0.532515D+01 0.177628D+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 0.177385D+03 0.262857D+02 0.292468D+02 aniso 0.763120D+02 0.113083D+02 0.125821D+02 xx 0.214683D+03 0.318127D+02 0.353964D+02 yx 0.895337D+01 0.132675D+01 0.147621D+01 yy 0.175858D+03 0.260594D+02 0.289950D+02 zx -0.189811D+02 -0.281270D+01 -0.312955D+01 zy -0.128162D+02 -0.189917D+01 -0.211311D+01 zz 0.141615D+03 0.209852D+02 0.233491D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\07-Apr- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H15O5N3 Biginelli product A Conformer 1\\0,1\C,0.0992652064 ,-0.1840891202,0.1167575666\N,0.1820602983,-0.4271879868,1.5501125377\ C,1.2522033582,-0.0365693616,2.3315245855\N,2.4351968672,0.3912905039, 1.65877529\C,2.5697046477,0.2136809909,0.3985988786\C,1.4999619139,-0. 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NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 3 hours 2 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 15 minutes 14.3 seconds. File lengths (MBytes): RWF= 570 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 7 14:06:30 2021.