Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385084/Gau-39397.inp" -scrdir="/scratch/webmo-1704971/385084/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39398. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C11H13O3(-1) aldol addition enolate ----------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 C 11 B13 6 A12 5 D11 0 C 14 B14 11 A13 6 D12 0 O 15 B15 14 A14 11 D13 0 C 15 B16 14 A15 11 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 14 B20 11 A19 6 D18 0 H 11 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 4 B23 3 A22 8 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.41919 B2 1.36549 B3 1.39344 B4 1.39459 B5 1.38936 B6 1.39836 B7 1.38403 B8 1.08305 B9 1.08244 B10 1.51229 B11 1.42251 B12 0.96887 B13 1.53906 B14 1.51861 B15 1.21602 B16 1.51097 B17 1.08835 B18 1.09301 B19 1.09447 B20 1.09734 B21 1.09824 B22 1.0855 B23 1.08093 B24 1.08798 B25 1.09442 B26 1.09456 A1 118.3235 A2 124.64085 A3 119.43179 A4 121.66293 A5 118.17038 A6 120.93984 A7 121.08581 A8 119.22195 A9 120.66344 A10 109.11974 A11 105.93107 A12 111.24367 A13 114.27686 A14 121.91505 A15 116.86561 A16 110.17926 A17 110.83793 A18 109.29519 A19 109.26302 A20 108.31857 A21 118.61322 A22 121.20587 A23 105.92984 A24 111.4029 A25 111.41668 D1 -0.26837 D2 179.72091 D3 0.42095 D4 -0.7312 D5 0.47356 D6 -179.45568 D7 -178.23179 D8 177.62026 D9 148.21556 D10 -179.07467 D11 -89.46191 D12 177.66726 D13 13.93575 D14 -166.15667 D15 -169.25678 D16 -46.89874 D17 70.68084 D18 -61.85675 D19 29.01353 D20 -178.97789 D21 -179.05183 D22 -179.9585 D23 -61.19778 D24 61.27624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 estimate D2E/DX2 ! ! R2 R(1,25) 1.088 estimate D2E/DX2 ! ! R3 R(1,26) 1.0944 estimate D2E/DX2 ! ! R4 R(1,27) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.3655 estimate D2E/DX2 ! ! R6 R(3,4) 1.3934 estimate D2E/DX2 ! ! R7 R(3,8) 1.3977 estimate D2E/DX2 ! ! R8 R(4,5) 1.3946 estimate D2E/DX2 ! ! R9 R(4,24) 1.0809 estimate D2E/DX2 ! ! R10 R(5,6) 1.3894 estimate D2E/DX2 ! ! R11 R(5,23) 1.0855 estimate D2E/DX2 ! ! R12 R(6,7) 1.3984 estimate D2E/DX2 ! ! R13 R(6,11) 1.5123 estimate D2E/DX2 ! ! R14 R(7,8) 1.384 estimate D2E/DX2 ! ! R15 R(7,10) 1.0824 estimate D2E/DX2 ! ! R16 R(8,9) 1.083 estimate D2E/DX2 ! ! R17 R(11,12) 1.4225 estimate D2E/DX2 ! ! R18 R(11,14) 1.5391 estimate D2E/DX2 ! ! R19 R(11,22) 1.0982 estimate D2E/DX2 ! ! R20 R(12,13) 0.9689 estimate D2E/DX2 ! ! R21 R(14,15) 1.5186 estimate D2E/DX2 ! ! R22 R(14,21) 1.0973 estimate D2E/DX2 ! ! R23 R(15,16) 1.216 estimate D2E/DX2 ! ! R24 R(15,17) 1.511 estimate D2E/DX2 ! ! R25 R(17,18) 1.0884 estimate D2E/DX2 ! ! R26 R(17,19) 1.093 estimate D2E/DX2 ! ! R27 R(17,20) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,25) 105.9298 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.4029 estimate D2E/DX2 ! ! A3 A(2,1,27) 111.4167 estimate D2E/DX2 ! ! A4 A(25,1,26) 109.3059 estimate D2E/DX2 ! ! A5 A(25,1,27) 109.3035 estimate D2E/DX2 ! ! A6 A(26,1,27) 109.3976 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3235 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.6409 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.8976 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.4602 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.4318 estimate D2E/DX2 ! ! A12 A(3,4,24) 121.2059 estimate D2E/DX2 ! ! A13 A(5,4,24) 119.3577 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.6629 estimate D2E/DX2 ! ! A15 A(4,5,23) 118.6132 estimate D2E/DX2 ! ! A16 A(6,5,23) 119.7211 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.1704 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.6634 estimate D2E/DX2 ! ! A19 A(7,6,11) 121.1452 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.9398 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.2219 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.8256 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.3308 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.5819 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.0858 estimate D2E/DX2 ! ! A26 A(6,11,12) 109.1197 estimate D2E/DX2 ! ! A27 A(6,11,14) 111.2437 estimate D2E/DX2 ! ! A28 A(6,11,22) 108.3186 estimate D2E/DX2 ! ! A29 A(12,11,14) 110.6207 estimate D2E/DX2 ! ! A30 A(12,11,22) 109.5524 estimate D2E/DX2 ! ! A31 A(14,11,22) 107.9376 estimate D2E/DX2 ! ! A32 A(11,12,13) 105.9311 estimate D2E/DX2 ! ! A33 A(11,14,15) 114.2769 estimate D2E/DX2 ! ! A34 A(11,14,21) 109.263 estimate D2E/DX2 ! ! A35 A(15,14,21) 107.5059 estimate D2E/DX2 ! ! A36 A(14,15,16) 121.9151 estimate D2E/DX2 ! ! A37 A(14,15,17) 116.8656 estimate D2E/DX2 ! ! A38 A(16,15,17) 121.2193 estimate D2E/DX2 ! ! A39 A(15,17,18) 110.1793 estimate D2E/DX2 ! ! A40 A(15,17,19) 110.8379 estimate D2E/DX2 ! ! A41 A(15,17,20) 109.2952 estimate D2E/DX2 ! ! A42 A(18,17,19) 110.2909 estimate D2E/DX2 ! ! A43 A(18,17,20) 109.2564 estimate D2E/DX2 ! ! A44 A(19,17,20) 106.9087 estimate D2E/DX2 ! ! D1 D(25,1,2,3) -179.9585 estimate D2E/DX2 ! ! D2 D(26,1,2,3) -61.1978 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 61.2762 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.2684 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 179.3079 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.7209 estimate D2E/DX2 ! ! D7 D(2,3,4,24) 0.5104 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.1586 estimate D2E/DX2 ! ! D9 D(8,3,4,24) -179.0518 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.9917 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.4531 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.4087 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.1466 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.421 estimate D2E/DX2 ! ! D15 D(3,4,5,23) -178.9779 estimate D2E/DX2 ! ! D16 D(24,4,5,6) 179.6462 estimate D2E/DX2 ! ! D17 D(24,4,5,23) 0.2473 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.7312 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 177.6203 estimate D2E/DX2 ! ! D20 D(23,5,6,7) 178.6611 estimate D2E/DX2 ! ! D21 D(23,5,6,11) -2.9874 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.4736 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -178.2318 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -177.8696 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 3.4251 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 148.2156 estimate D2E/DX2 ! ! D27 D(5,6,11,14) -89.4619 estimate D2E/DX2 ! ! D28 D(5,6,11,22) 29.0135 estimate D2E/DX2 ! ! D29 D(7,6,11,12) -33.4825 estimate D2E/DX2 ! ! D30 D(7,6,11,14) 88.8401 estimate D2E/DX2 ! ! D31 D(7,6,11,22) -152.6845 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0883 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.4557 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 178.7859 estimate D2E/DX2 ! ! D35 D(10,7,8,9) -0.7581 estimate D2E/DX2 ! ! D36 D(6,11,12,13) -179.0747 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 58.2289 estimate D2E/DX2 ! ! D38 D(22,11,12,13) -60.6421 estimate D2E/DX2 ! ! D39 D(6,11,14,15) 177.6673 estimate D2E/DX2 ! ! D40 D(6,11,14,21) -61.8568 estimate D2E/DX2 ! ! D41 D(12,11,14,15) -60.8822 estimate D2E/DX2 ! ! D42 D(12,11,14,21) 59.5938 estimate D2E/DX2 ! ! D43 D(22,11,14,15) 58.963 estimate D2E/DX2 ! ! D44 D(22,11,14,21) 179.439 estimate D2E/DX2 ! ! D45 D(11,14,15,16) 13.9357 estimate D2E/DX2 ! ! D46 D(11,14,15,17) -166.1567 estimate D2E/DX2 ! ! D47 D(21,14,15,16) -107.5136 estimate D2E/DX2 ! ! D48 D(21,14,15,17) 72.394 estimate D2E/DX2 ! ! D49 D(14,15,17,18) -169.2568 estimate D2E/DX2 ! ! D50 D(14,15,17,19) -46.8987 estimate D2E/DX2 ! ! D51 D(14,15,17,20) 70.6808 estimate D2E/DX2 ! ! D52 D(16,15,17,18) 10.6515 estimate D2E/DX2 ! ! D53 D(16,15,17,19) 133.0095 estimate D2E/DX2 ! ! D54 D(16,15,17,20) -109.4109 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= 135 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419193 3 6 0 1.202021 0.000000 2.067050 4 6 0 2.443186 -0.005370 1.433681 5 6 0 3.605683 0.001139 2.204028 6 6 0 3.560385 0.004202 3.592646 7 6 0 2.306846 0.016305 4.212237 8 6 0 1.142906 0.015186 3.463382 9 1 0 0.170869 0.033354 3.940672 10 1 0 2.251762 0.048011 5.292805 11 6 0 4.834471 -0.042750 4.405981 12 8 0 4.639548 0.674186 5.619057 13 1 0 5.482723 0.627464 6.094004 14 6 0 5.257807 -1.493758 4.695951 15 6 0 6.562207 -1.622188 5.462906 16 8 0 7.074712 -0.672396 6.023210 17 6 0 7.199405 -2.991676 5.501857 18 1 0 8.012452 -3.007031 6.225205 19 1 0 6.459510 -3.757946 5.746929 20 1 0 7.593700 -3.235433 4.510400 21 1 0 4.476782 -1.987287 5.288054 22 1 0 5.634199 0.432729 3.822470 23 1 0 4.565325 0.013839 1.696850 24 1 0 2.521821 -0.001753 0.355623 25 1 0 -1.046204 0.000758 -0.298608 26 1 0 0.490916 0.892891 -0.399381 27 1 0 0.489710 -0.893594 -0.399677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419193 0.000000 3 C 2.391140 1.365494 0.000000 4 C 2.832777 2.443235 1.393440 0.000000 5 C 4.225954 3.690111 2.407562 1.394588 0.000000 6 C 5.058010 4.171362 2.808796 2.430917 1.389360 7 C 4.802577 3.622555 2.413034 2.781984 2.391675 8 C 3.647119 2.342045 1.397665 2.410568 2.766123 9 H 3.944516 2.527483 2.138889 3.383774 3.849015 10 H 5.752088 4.480805 3.392603 3.864238 3.372809 11 C 6.541147 5.682855 4.320546 3.814998 2.521992 12 O 7.318042 6.294347 4.988775 4.775268 3.631018 13 H 8.221366 7.232415 5.910540 5.599811 4.364342 14 C 7.206095 6.372832 5.058837 4.558486 3.342740 15 C 8.691225 7.876908 6.549421 5.984571 4.690044 16 O 9.315725 8.467623 7.112792 6.554368 5.203265 17 C 9.542116 8.800551 7.531045 6.934674 5.722540 18 H 10.582760 9.815263 8.527277 7.936334 6.681210 19 H 9.427334 8.635782 7.436723 6.986902 5.901458 20 H 9.406169 8.814073 7.569118 6.813759 5.630190 21 H 7.207940 6.241712 5.004820 4.787452 3.771454 22 H 6.822223 6.140618 4.786747 4.010088 2.630684 23 H 4.870491 4.573782 3.383645 2.138481 1.085497 24 H 2.546773 2.736926 2.161217 1.080928 2.142747 25 H 1.087984 2.011314 3.263565 3.895729 5.282352 26 H 1.094421 2.084577 2.717758 2.824596 4.156288 27 H 1.094563 2.084853 2.718574 2.822448 4.158018 6 7 8 9 10 6 C 0.000000 7 C 1.398356 0.000000 8 C 2.420957 1.384031 0.000000 9 H 3.407460 2.153238 1.083048 0.000000 10 H 2.145916 1.082435 2.139492 2.481651 0.000000 11 C 1.512288 2.535727 3.810446 4.687375 2.732230 12 O 2.391614 2.802400 4.160255 4.816299 2.489992 13 H 3.215686 3.741759 5.111660 5.762430 3.378875 14 C 2.518414 3.349991 4.552861 5.364648 3.430684 15 C 3.892808 4.728311 6.003991 6.775486 4.625845 16 O 4.326190 5.146501 6.497062 7.245557 4.930855 17 C 5.085552 5.886272 7.062420 7.809508 5.810557 18 H 5.984880 6.763618 7.997007 8.715127 6.586972 19 H 5.215326 5.817634 6.907777 7.561978 5.691808 20 H 5.254060 6.213978 7.299008 8.130681 6.318977 21 H 2.771321 3.143307 4.295818 4.943613 3.015489 22 H 2.130061 3.375885 4.524930 5.479182 3.708203 23 H 2.145703 3.380518 3.851440 4.934203 4.276054 24 H 3.399554 3.862643 3.399979 4.287281 4.944813 25 H 6.030135 5.620580 4.352583 4.410650 6.491742 26 H 5.113480 5.033193 4.014523 4.435910 6.017921 27 H 5.116026 5.039807 4.021911 4.449666 6.032893 11 12 13 14 15 11 C 0.000000 12 O 1.422514 0.000000 13 H 1.928429 0.968866 0.000000 14 C 1.539064 2.436052 2.550436 0.000000 15 C 2.568421 2.999055 2.573811 1.518609 0.000000 16 O 2.833825 2.811876 2.056472 2.395286 1.216020 17 C 3.935736 4.472711 4.049174 2.581288 1.510972 18 H 4.711274 5.029438 4.430157 3.495237 2.145251 19 H 4.271015 4.792954 4.506262 2.770414 2.157007 20 H 4.221075 5.024068 4.678247 2.919633 2.138645 21 H 2.164998 2.686911 2.915201 1.097341 2.124352 22 H 1.098240 2.067694 2.284893 2.148485 2.788352 23 H 2.723056 3.978100 4.533555 3.427387 4.565884 24 H 4.664272 5.713616 6.487825 5.343233 6.710802 25 H 7.531095 8.234079 9.158883 8.180449 9.680750 26 H 6.544723 7.313042 8.194671 7.374398 8.806395 27 H 6.534159 7.476915 8.331368 7.004311 8.472069 16 17 18 19 20 16 O 0.000000 17 C 2.380424 0.000000 18 H 2.524020 1.088354 0.000000 19 H 3.158389 1.093011 1.790042 0.000000 20 H 3.021109 1.094474 1.779909 1.757388 0.000000 21 H 3.003104 2.909843 3.797248 2.697593 3.446418 22 H 2.853004 4.122713 4.822983 4.684702 4.215247 23 H 5.048300 5.518113 6.443162 5.849567 5.257841 24 H 7.300693 7.569885 8.580834 7.660324 7.310460 25 H 10.313476 10.516184 11.561409 10.344666 10.404203 26 H 9.329853 9.742602 10.754907 9.748411 9.570713 27 H 9.201340 9.178783 10.244380 9.034589 8.947611 21 22 23 24 25 21 H 0.000000 22 H 3.056799 0.000000 23 H 4.112066 2.415827 0.000000 24 H 5.665076 4.679177 2.444390 0.000000 25 H 8.103486 7.861149 5.955777 3.627509 0.000000 26 H 7.518608 6.670017 4.665589 2.344140 1.780111 27 H 7.031585 6.786120 4.672205 2.344212 1.780200 26 27 26 H 0.000000 27 H 1.786485 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -5.002485 -0.926043 -0.085919 2 8 0 -4.177409 0.043122 0.541836 3 6 0 -2.852548 0.076954 0.212942 4 6 0 -2.240604 -0.780941 -0.698770 5 6 0 -0.877007 -0.645817 -0.958039 6 6 0 -0.106050 0.319847 -0.322869 7 6 0 -0.737107 1.176892 0.584125 8 6 0 -2.090422 1.060421 0.849670 9 1 0 -2.583354 1.728523 1.545120 10 1 0 -0.158670 1.954037 1.066954 11 6 0 1.381221 0.411827 -0.580894 12 8 0 1.789815 1.770072 -0.472404 13 1 0 2.740387 1.777591 -0.659642 14 6 0 2.172941 -0.472288 0.399024 15 6 0 3.673401 -0.474970 0.164955 16 8 0 4.214138 0.347596 -0.548973 17 6 0 4.471643 -1.550490 0.864314 18 1 0 5.536610 -1.342814 0.779280 19 1 0 4.183173 -1.627103 1.915784 20 1 0 4.254863 -2.519198 0.403355 21 1 0 1.999420 -0.121577 1.424231 22 1 0 1.578088 0.048955 -1.598586 23 1 0 -0.417380 -1.310157 -1.683090 24 1 0 -2.806044 -1.541536 -1.218555 25 1 0 -6.001538 -0.773848 0.317119 26 1 0 -5.025369 -0.788299 -1.171397 27 1 0 -4.670441 -1.943250 0.144523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142372 0.2687409 0.2559792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 839.8171555277 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.97D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.22D-07 NBFU= 455 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -652.851042118 A.U. after 21 cycles NFock= 21 Conv=0.30D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.05606 -18.94822 -18.92490 -10.13955 -10.11683 Alpha occ. eigenvalues -- -10.06883 -10.05740 -10.05632 -10.05178 -10.04978 Alpha occ. eigenvalues -- -10.04505 -10.04176 -10.01756 -9.94829 -0.97045 Alpha occ. eigenvalues -- -0.86860 -0.85083 -0.73746 -0.65725 -0.63197 Alpha occ. eigenvalues -- -0.60687 -0.58858 -0.54156 -0.49759 -0.48370 Alpha occ. eigenvalues -- -0.44321 -0.43100 -0.38613 -0.38232 -0.35841 Alpha occ. eigenvalues -- -0.34414 -0.33967 -0.32951 -0.30883 -0.29698 Alpha occ. eigenvalues -- -0.29322 -0.28206 -0.27467 -0.26919 -0.25963 Alpha occ. eigenvalues -- -0.24355 -0.23057 -0.21986 -0.21013 -0.20214 Alpha occ. eigenvalues -- -0.19514 -0.17362 -0.13858 -0.11986 -0.09786 Alpha occ. eigenvalues -- -0.07378 0.00385 Alpha virt. eigenvalues -- 0.07608 0.10310 0.10386 0.11096 0.11720 Alpha virt. eigenvalues -- 0.12219 0.12419 0.12817 0.13631 0.14618 Alpha virt. eigenvalues -- 0.15363 0.15758 0.16483 0.16915 0.17438 Alpha virt. eigenvalues -- 0.17948 0.18182 0.18679 0.18920 0.19806 Alpha virt. eigenvalues -- 0.20640 0.21717 0.21949 0.22066 0.22439 Alpha virt. eigenvalues -- 0.23085 0.23735 0.23898 0.24486 0.25219 Alpha virt. eigenvalues -- 0.25332 0.25553 0.26020 0.27291 0.27781 Alpha virt. eigenvalues -- 0.28373 0.28788 0.29133 0.29295 0.30102 Alpha virt. eigenvalues -- 0.30494 0.30858 0.31535 0.32053 0.32308 Alpha virt. eigenvalues -- 0.32495 0.32882 0.33672 0.33708 0.33836 Alpha virt. eigenvalues -- 0.34455 0.35185 0.35599 0.35948 0.36927 Alpha virt. eigenvalues -- 0.37331 0.37960 0.38672 0.38814 0.38908 Alpha virt. eigenvalues -- 0.39262 0.39927 0.40547 0.41159 0.42141 Alpha virt. eigenvalues -- 0.42366 0.43494 0.43851 0.44526 0.44710 Alpha virt. eigenvalues -- 0.45620 0.45845 0.46346 0.47446 0.47916 Alpha virt. eigenvalues -- 0.48386 0.50213 0.51059 0.51312 0.52644 Alpha virt. eigenvalues -- 0.53533 0.54407 0.55471 0.56860 0.57569 Alpha virt. eigenvalues -- 0.58268 0.59161 0.60109 0.61547 0.62454 Alpha virt. eigenvalues -- 0.63287 0.63716 0.64330 0.64499 0.65933 Alpha virt. eigenvalues -- 0.66254 0.67404 0.67855 0.68846 0.69863 Alpha virt. eigenvalues -- 0.70391 0.71386 0.71518 0.72636 0.73431 Alpha virt. eigenvalues -- 0.73685 0.74358 0.75650 0.75776 0.76355 Alpha virt. eigenvalues -- 0.77474 0.77850 0.78897 0.79347 0.80179 Alpha virt. eigenvalues -- 0.80814 0.81063 0.81825 0.82499 0.82847 Alpha virt. eigenvalues -- 0.83037 0.83230 0.84549 0.85045 0.86330 Alpha virt. eigenvalues -- 0.86742 0.87142 0.88580 0.89199 0.90011 Alpha virt. eigenvalues -- 0.91392 0.92425 0.92860 0.94080 0.94351 Alpha virt. eigenvalues -- 0.94647 0.95363 0.96159 0.97250 0.98269 Alpha virt. eigenvalues -- 0.98674 0.99727 1.01378 1.02463 1.03118 Alpha virt. eigenvalues -- 1.06046 1.07393 1.08702 1.09218 1.11412 Alpha virt. eigenvalues -- 1.12375 1.14245 1.15165 1.15753 1.17488 Alpha virt. eigenvalues -- 1.19016 1.19218 1.21660 1.22121 1.22712 Alpha virt. eigenvalues -- 1.24888 1.25853 1.26369 1.26663 1.26870 Alpha virt. eigenvalues -- 1.28301 1.29334 1.30821 1.31172 1.31468 Alpha virt. eigenvalues -- 1.32252 1.33690 1.34408 1.35749 1.37566 Alpha virt. eigenvalues -- 1.39510 1.41615 1.42174 1.42653 1.43357 Alpha virt. eigenvalues -- 1.44561 1.46294 1.47153 1.47614 1.48386 Alpha virt. eigenvalues -- 1.48949 1.49678 1.51558 1.51985 1.52577 Alpha virt. eigenvalues -- 1.54127 1.55911 1.57999 1.59126 1.60622 Alpha virt. eigenvalues -- 1.63006 1.64851 1.65445 1.67692 1.68905 Alpha virt. eigenvalues -- 1.71743 1.72168 1.72305 1.74450 1.76139 Alpha virt. eigenvalues -- 1.77850 1.78725 1.82164 1.83134 1.85823 Alpha virt. eigenvalues -- 1.86684 1.87473 1.88343 1.90499 1.90700 Alpha virt. eigenvalues -- 1.93186 1.95083 1.97311 1.98253 1.99089 Alpha virt. eigenvalues -- 1.99845 2.03588 2.05358 2.07072 2.09186 Alpha virt. eigenvalues -- 2.10199 2.11492 2.13414 2.15101 2.16356 Alpha virt. eigenvalues -- 2.19194 2.25162 2.25989 2.27627 2.29363 Alpha virt. eigenvalues -- 2.31467 2.33553 2.34618 2.37229 2.37514 Alpha virt. eigenvalues -- 2.38832 2.42138 2.44068 2.45245 2.47012 Alpha virt. eigenvalues -- 2.47181 2.48032 2.50091 2.50999 2.52009 Alpha virt. eigenvalues -- 2.56092 2.56186 2.57675 2.60064 2.62767 Alpha virt. eigenvalues -- 2.66403 2.69758 2.72283 2.72813 2.74810 Alpha virt. eigenvalues -- 2.76417 2.78145 2.79846 2.80987 2.83261 Alpha virt. eigenvalues -- 2.85707 2.88155 2.88896 2.89550 2.91548 Alpha virt. eigenvalues -- 2.95354 2.96477 2.96880 2.98273 3.00786 Alpha virt. eigenvalues -- 3.03326 3.05918 3.06923 3.07871 3.10318 Alpha virt. eigenvalues -- 3.13282 3.14169 3.16822 3.18587 3.19488 Alpha virt. eigenvalues -- 3.21594 3.24239 3.24842 3.26574 3.29559 Alpha virt. eigenvalues -- 3.30586 3.32737 3.35093 3.36595 3.38460 Alpha virt. eigenvalues -- 3.39183 3.40101 3.41575 3.43935 3.44072 Alpha virt. eigenvalues -- 3.46205 3.47705 3.49183 3.50209 3.50961 Alpha virt. eigenvalues -- 3.52411 3.53259 3.53958 3.56743 3.59070 Alpha virt. eigenvalues -- 3.60246 3.61995 3.62903 3.64876 3.65894 Alpha virt. eigenvalues -- 3.67457 3.68769 3.70163 3.70851 3.72491 Alpha virt. eigenvalues -- 3.72708 3.74051 3.74659 3.76432 3.78062 Alpha virt. eigenvalues -- 3.80040 3.82497 3.83313 3.84158 3.85509 Alpha virt. eigenvalues -- 3.87226 3.89948 3.92104 3.92404 3.94591 Alpha virt. eigenvalues -- 3.96458 3.96870 3.98235 4.00920 4.03746 Alpha virt. eigenvalues -- 4.05715 4.06651 4.08653 4.10145 4.12637 Alpha virt. eigenvalues -- 4.13271 4.17883 4.19158 4.23675 4.25414 Alpha virt. eigenvalues -- 4.26557 4.30108 4.34264 4.35714 4.40986 Alpha virt. eigenvalues -- 4.42311 4.44403 4.56935 4.60522 4.67919 Alpha virt. eigenvalues -- 4.73836 4.82865 4.95256 5.02557 5.13947 Alpha virt. eigenvalues -- 5.26863 5.29972 5.40242 5.51888 5.60373 Alpha virt. eigenvalues -- 5.66544 6.00020 6.01377 6.17348 7.02294 Alpha virt. eigenvalues -- 7.06150 7.08538 7.09810 7.13828 7.18380 Alpha virt. eigenvalues -- 7.22648 7.22922 7.25470 7.35595 7.41977 Alpha virt. eigenvalues -- 7.44458 7.55167 7.56144 7.61957 23.82880 Alpha virt. eigenvalues -- 24.05996 24.08814 24.09035 24.15021 24.16190 Alpha virt. eigenvalues -- 24.20425 24.23950 24.26012 24.29327 24.35193 Alpha virt. eigenvalues -- 50.15080 50.17353 50.20527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887118 0.229639 -0.067061 -0.268251 0.043635 -0.034987 2 O 0.229639 8.489496 0.494730 0.092484 0.038693 -0.071802 3 C -0.067061 0.494730 7.101119 -0.639062 1.325710 -0.187655 4 C -0.268251 0.092484 -0.639062 9.603783 -3.153987 -1.427304 5 C 0.043635 0.038693 1.325710 -3.153987 14.078557 4.328277 6 C -0.034987 -0.071802 -0.187655 -1.427304 4.328277 14.880821 7 C 0.069404 0.086009 0.145347 -1.238214 -1.071794 -1.359597 8 C 0.097680 -0.749714 -0.957171 0.182414 -3.022586 -2.478495 9 H -0.002181 0.004375 -0.063872 0.033306 -0.011681 0.018578 10 H 0.000218 -0.000932 0.042023 -0.002755 0.029040 0.011056 11 C -0.026433 -0.001543 -1.264087 2.645049 -6.932443 -7.736383 12 O -0.000195 0.000008 -0.008865 0.016271 -0.169820 -0.476597 13 H -0.000002 0.000001 -0.002376 0.004873 0.004712 -0.003173 14 C -0.000204 -0.001599 0.061476 -0.265342 0.911132 1.894045 15 C -0.000658 0.000100 -0.056764 0.139057 -0.630266 -1.041598 16 O -0.000000 0.000001 0.000496 -0.002984 -0.004472 -0.015773 17 C -0.000122 0.000003 -0.018342 0.033855 -0.146464 -0.608061 18 H -0.000000 0.000000 -0.000047 0.000080 -0.002166 -0.008413 19 H -0.000001 0.000000 -0.000148 0.000027 -0.002438 -0.012115 20 H 0.000001 -0.000000 0.000238 -0.000271 0.005962 0.017726 21 H -0.000010 0.000006 0.006412 0.004926 0.017938 -0.045165 22 H -0.000043 -0.000024 -0.000805 0.075874 0.052949 -0.336820 23 H 0.000511 -0.000644 0.002897 -0.056709 0.397028 -0.040547 24 H -0.004560 -0.009329 -0.134540 0.392019 0.061939 0.032840 25 H 0.393162 -0.062833 0.034374 -0.016297 -0.006893 0.002066 26 H 0.418995 -0.036073 -0.049099 0.032228 0.006949 0.000265 27 H 0.427475 -0.034480 -0.058125 0.034766 0.026772 -0.003243 7 8 9 10 11 12 1 C 0.069404 0.097680 -0.002181 0.000218 -0.026433 -0.000195 2 O 0.086009 -0.749714 0.004375 -0.000932 -0.001543 0.000008 3 C 0.145347 -0.957171 -0.063872 0.042023 -1.264087 -0.008865 4 C -1.238214 0.182414 0.033306 -0.002755 2.645049 0.016271 5 C -1.071794 -3.022586 -0.011681 0.029040 -6.932443 -0.169820 6 C -1.359597 -2.478495 0.018578 0.011056 -7.736383 -0.476597 7 C 10.080380 -2.185288 -0.120729 0.447387 1.383501 0.066771 8 C -2.185288 12.150279 0.466287 -0.129505 2.691872 0.219660 9 H -0.120729 0.466287 0.611243 -0.006572 0.010685 0.000149 10 H 0.447387 -0.129505 -0.006572 0.565887 -0.043148 -0.000310 11 C 1.383501 2.691872 0.010685 -0.043148 14.787731 0.514444 12 O 0.066771 0.219660 0.000149 -0.000310 0.514444 8.312201 13 H -0.024329 -0.015493 0.000000 -0.001466 0.091457 0.226845 14 C -0.526782 -0.335771 0.000277 -0.006560 -1.968889 -0.318470 15 C 0.321744 0.231480 0.000105 -0.001865 1.375100 0.104562 16 O 0.030024 0.007423 0.000001 0.000156 -0.063496 -0.014361 17 C 0.105327 0.073697 0.000015 -0.000090 0.219664 0.038062 18 H 0.002596 0.000278 -0.000000 -0.000001 0.007764 0.000942 19 H 0.002669 0.000235 -0.000000 0.000003 0.003179 0.000025 20 H -0.004961 -0.000570 -0.000000 -0.000000 -0.007245 -0.000480 21 H 0.045598 0.013254 0.000026 0.000211 -0.080885 0.006678 22 H -0.027637 0.028325 0.000029 -0.000285 0.527889 -0.057668 23 H 0.022202 -0.011060 0.000127 -0.000497 0.006849 0.001243 24 H -0.018853 0.010014 -0.000500 0.000119 -0.004930 0.000016 25 H -0.001787 0.018659 -0.000084 -0.000001 0.000200 0.000000 26 H -0.005813 0.005918 0.000109 -0.000002 0.000343 0.000001 27 H 0.001213 -0.020148 0.000111 -0.000001 -0.000449 -0.000001 13 14 15 16 17 18 1 C -0.000002 -0.000204 -0.000658 -0.000000 -0.000122 -0.000000 2 O 0.000001 -0.001599 0.000100 0.000001 0.000003 0.000000 3 C -0.002376 0.061476 -0.056764 0.000496 -0.018342 -0.000047 4 C 0.004873 -0.265342 0.139057 -0.002984 0.033855 0.000080 5 C 0.004712 0.911132 -0.630266 -0.004472 -0.146464 -0.002166 6 C -0.003173 1.894045 -1.041598 -0.015773 -0.608061 -0.008413 7 C -0.024329 -0.526782 0.321744 0.030024 0.105327 0.002596 8 C -0.015493 -0.335771 0.231480 0.007423 0.073697 0.000278 9 H 0.000000 0.000277 0.000105 0.000001 0.000015 -0.000000 10 H -0.001466 -0.006560 -0.001865 0.000156 -0.000090 -0.000001 11 C 0.091457 -1.968889 1.375100 -0.063496 0.219664 0.007764 12 O 0.226845 -0.318470 0.104562 -0.014361 0.038062 0.000942 13 H 0.460865 -0.050285 -0.014349 0.030987 0.009471 -0.000053 14 C -0.050285 8.132280 -0.890372 -0.161100 -0.491497 -0.004708 15 C -0.014349 -0.890372 6.354499 0.382848 -0.471084 -0.122628 16 O 0.030987 -0.161100 0.382848 8.450185 -0.047251 -0.000007 17 C 0.009471 -0.491497 -0.471084 -0.047251 6.676136 0.493452 18 H -0.000053 -0.004708 -0.122628 -0.000007 0.493452 0.613610 19 H 0.000020 0.025021 -0.063388 0.004969 0.411822 -0.034073 20 H -0.000053 -0.000595 0.000777 0.003159 0.342966 -0.038933 21 H -0.000167 0.327347 0.007662 0.002098 -0.007050 -0.000232 22 H -0.008027 -0.066414 0.020473 0.004985 0.018706 -0.000068 23 H -0.000085 0.001375 0.004297 0.000045 0.000549 0.000001 24 H -0.000002 0.001323 -0.000397 0.000001 -0.000014 -0.000000 25 H -0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 26 H -0.000000 0.000001 0.000002 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000013 0.000006 -0.000000 0.000002 -0.000000 19 20 21 22 23 24 1 C -0.000001 0.000001 -0.000010 -0.000043 0.000511 -0.004560 2 O 0.000000 -0.000000 0.000006 -0.000024 -0.000644 -0.009329 3 C -0.000148 0.000238 0.006412 -0.000805 0.002897 -0.134540 4 C 0.000027 -0.000271 0.004926 0.075874 -0.056709 0.392019 5 C -0.002438 0.005962 0.017938 0.052949 0.397028 0.061939 6 C -0.012115 0.017726 -0.045165 -0.336820 -0.040547 0.032840 7 C 0.002669 -0.004961 0.045598 -0.027637 0.022202 -0.018853 8 C 0.000235 -0.000570 0.013254 0.028325 -0.011060 0.010014 9 H -0.000000 -0.000000 0.000026 0.000029 0.000127 -0.000500 10 H 0.000003 -0.000000 0.000211 -0.000285 -0.000497 0.000119 11 C 0.003179 -0.007245 -0.080885 0.527889 0.006849 -0.004930 12 O 0.000025 -0.000480 0.006678 -0.057668 0.001243 0.000016 13 H 0.000020 -0.000053 -0.000167 -0.008027 -0.000085 -0.000002 14 C 0.025021 -0.000595 0.327347 -0.066414 0.001375 0.001323 15 C -0.063388 0.000777 0.007662 0.020473 0.004297 -0.000397 16 O 0.004969 0.003159 0.002098 0.004985 0.000045 0.000001 17 C 0.411822 0.342966 -0.007050 0.018706 0.000549 -0.000014 18 H -0.034073 -0.038933 -0.000232 -0.000068 0.000001 -0.000000 19 H 0.590624 -0.029555 -0.000287 -0.000021 0.000000 0.000000 20 H -0.029555 0.595251 0.000262 0.000060 -0.000014 0.000000 21 H -0.000287 0.000262 0.664396 0.010634 0.000045 0.000001 22 H -0.000021 0.000060 0.010634 0.719527 0.006079 -0.000023 23 H 0.000000 -0.000014 0.000045 0.006079 0.611060 -0.007273 24 H 0.000000 0.000000 0.000001 -0.000023 -0.007273 0.628390 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000398 26 H 0.000000 0.000000 0.000000 0.000002 0.000061 -0.002264 27 H -0.000000 -0.000000 -0.000000 -0.000001 0.000031 -0.001843 25 26 27 1 C 0.393162 0.418995 0.427475 2 O -0.062833 -0.036073 -0.034480 3 C 0.034374 -0.049099 -0.058125 4 C -0.016297 0.032228 0.034766 5 C -0.006893 0.006949 0.026772 6 C 0.002066 0.000265 -0.003243 7 C -0.001787 -0.005813 0.001213 8 C 0.018659 0.005918 -0.020148 9 H -0.000084 0.000109 0.000111 10 H -0.000001 -0.000002 -0.000001 11 C 0.000200 0.000343 -0.000449 12 O 0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 14 C 0.000001 0.000001 -0.000013 15 C 0.000001 0.000002 0.000006 16 O 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000000 0.000002 18 H 0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 22 H 0.000000 0.000002 -0.000001 23 H -0.000001 0.000061 0.000031 24 H 0.000398 -0.002264 -0.001843 25 H 0.590486 -0.032774 -0.032412 26 H -0.032774 0.596446 -0.056121 27 H -0.032412 -0.056121 0.592307 Mulliken charges: 1 1 C -0.163130 2 O -0.466573 3 C 0.293196 4 C -0.219837 5 C -0.174282 6 C 0.702052 7 C -0.224389 8 C -0.291675 9 H 0.060195 10 H 0.097890 11 C -0.135795 12 O -0.461112 13 H 0.290628 14 C -0.265678 15 C 0.350656 16 O -0.607931 17 C -0.633751 18 H 0.092607 19 H 0.103432 20 H 0.116274 21 H 0.026305 22 H 0.032302 23 H 0.062430 24 H 0.057469 25 H 0.113736 26 H 0.120828 27 H 0.124154 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195588 2 O -0.466573 3 C 0.293196 4 C -0.162367 5 C -0.111852 6 C 0.702052 7 C -0.126499 8 C -0.231480 11 C -0.103493 12 O -0.170484 14 C -0.239373 15 C 0.350656 16 O -0.607931 17 C -0.321439 Electronic spatial extent (au): = 4304.7735 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5768 Y= -1.4738 Z= -0.1826 Tot= 9.6912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.0075 YY= -96.7180 ZZ= -90.7803 XY= 4.1684 XZ= 6.1687 YZ= 5.7179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8389 YY= 9.4506 ZZ= 15.3883 XY= 4.1684 XZ= 6.1687 YZ= 5.7179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -194.6833 YYY= 8.3730 ZZZ= -3.3046 XYY= -21.5564 XXY= -20.7612 XXZ= 3.6462 XZZ= -5.9202 YZZ= 3.8379 YYZ= -0.8077 XYZ= 4.3679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5693.6734 YYYY= -656.1466 ZZZZ= -361.0442 XXXY= 136.5525 XXXZ= 112.5719 YYYX= 50.0783 YYYZ= 23.6355 ZZZX= -21.6958 ZZZY= 9.9287 XXYY= -956.8662 XXZZ= -932.5181 YYZZ= -162.6102 XXYZ= 28.3917 YYXZ= -22.7906 ZZXY= 13.4816 N-N= 8.398171555277D+02 E-N=-3.219222705339D+03 KE= 6.503320931842D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397033 -0.000243044 0.006487566 2 8 -0.011979847 0.000140953 -0.010424563 3 6 0.009321199 -0.000430799 0.006723812 4 6 -0.001581761 0.000691002 0.000920813 5 6 -0.001665334 0.001200812 -0.000592498 6 6 0.005224474 0.000374163 0.004698658 7 6 0.001081153 0.001387811 -0.001350173 8 6 -0.001307391 -0.000186098 -0.003761419 9 1 -0.001057366 -0.000198202 0.000158849 10 1 0.001410681 -0.000270496 -0.000071988 11 6 0.012039957 -0.031009078 0.005858110 12 8 -0.009957125 0.027068806 0.012082158 13 1 0.001358489 -0.007689093 -0.002832349 14 6 0.029220927 0.002402693 0.011982715 15 6 -0.075389729 -0.012218112 -0.037229211 16 8 0.039704400 0.035967707 0.016109558 17 6 0.002939962 -0.004046048 -0.000357050 18 1 0.002435896 -0.001360130 0.003408114 19 1 -0.001238185 -0.000289583 -0.000498447 20 1 0.000136141 -0.000454104 0.001573340 21 1 -0.001868311 -0.011217077 -0.011435879 22 1 0.000335071 0.001796996 -0.000377622 23 1 0.000007997 -0.001328170 0.001738106 24 1 -0.000060513 -0.000233616 -0.001009549 25 1 -0.000988948 0.000000112 -0.000450859 26 1 0.000765472 0.000316186 -0.000726339 27 1 0.000715658 -0.000173591 -0.000623851 ------------------------------------------------------------------- Cartesian Forces: Max 0.075389729 RMS 0.013319468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052250247 RMS 0.007446535 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00520 0.00580 0.00603 0.00621 Eigenvalues --- 0.01394 0.01438 0.01530 0.02140 0.02148 Eigenvalues --- 0.02148 0.02168 0.02175 0.02194 0.02203 Eigenvalues --- 0.02211 0.02237 0.02686 0.05797 0.06288 Eigenvalues --- 0.07192 0.07461 0.08085 0.10053 0.10657 Eigenvalues --- 0.11823 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18417 0.20146 0.22000 Eigenvalues --- 0.22966 0.23480 0.23997 0.24989 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.28602 0.30501 Eigenvalues --- 0.31122 0.31253 0.33878 0.33978 0.34291 Eigenvalues --- 0.34301 0.34307 0.34467 0.35004 0.35047 Eigenvalues --- 0.35338 0.35629 0.35702 0.35882 0.42084 Eigenvalues --- 0.42403 0.42555 0.42582 0.46117 0.46465 Eigenvalues --- 0.47036 0.47915 0.51852 0.53609 0.97168 RFO step: Lambda=-2.78921083D-02 EMin= 2.49203157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07877074 RMS(Int)= 0.01546407 Iteration 2 RMS(Cart)= 0.02598500 RMS(Int)= 0.00077570 Iteration 3 RMS(Cart)= 0.00058855 RMS(Int)= 0.00057930 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00057930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00469 0.00000 -0.01033 -0.01033 2.67156 R2 2.05599 0.00107 0.00000 0.00284 0.00284 2.05883 R3 2.06816 0.00087 0.00000 0.00233 0.00233 2.07049 R4 2.06842 0.00069 0.00000 0.00186 0.00186 2.07029 R5 2.58041 0.01249 0.00000 0.02285 0.02285 2.60326 R6 2.63322 -0.00017 0.00000 -0.00041 -0.00041 2.63281 R7 2.64120 -0.00203 0.00000 -0.00414 -0.00415 2.63705 R8 2.63539 0.00222 0.00000 0.00443 0.00443 2.63982 R9 2.04266 0.00100 0.00000 0.00259 0.00259 2.04525 R10 2.62551 -0.00019 0.00000 -0.00039 -0.00039 2.62512 R11 2.05129 -0.00082 0.00000 -0.00215 -0.00215 2.04914 R12 2.64251 -0.00016 0.00000 -0.00025 -0.00025 2.64226 R13 2.85781 -0.00113 0.00000 -0.00333 -0.00333 2.85448 R14 2.61544 0.00410 0.00000 0.00809 0.00808 2.62352 R15 2.04551 -0.00015 0.00000 -0.00039 -0.00039 2.04511 R16 2.04666 0.00102 0.00000 0.00264 0.00264 2.04931 R17 2.68816 0.01883 0.00000 0.04197 0.04197 2.73013 R18 2.90841 -0.01250 0.00000 -0.03982 -0.03982 2.86859 R19 2.07537 0.00122 0.00000 0.00333 0.00333 2.07871 R20 1.83089 0.00016 0.00000 0.00029 0.00029 1.83118 R21 2.86976 -0.03705 0.00000 -0.11130 -0.11130 2.75846 R22 2.07367 0.00020 0.00000 0.00055 0.00055 2.07423 R23 2.29795 0.05225 0.00000 0.05227 0.05227 2.35022 R24 2.85532 0.00748 0.00000 0.02198 0.02198 2.87730 R25 2.05669 0.00410 0.00000 0.01086 0.01086 2.06755 R26 2.06549 0.00093 0.00000 0.00249 0.00249 2.06799 R27 2.06826 -0.00128 0.00000 -0.00344 -0.00344 2.06482 A1 1.84882 0.00031 0.00000 0.00218 0.00217 1.85100 A2 1.94435 0.00039 0.00000 0.00178 0.00177 1.94612 A3 1.94459 0.00031 0.00000 0.00137 0.00137 1.94596 A4 1.90775 -0.00004 0.00000 0.00034 0.00034 1.90809 A5 1.90771 -0.00002 0.00000 0.00045 0.00044 1.90815 A6 1.90935 -0.00091 0.00000 -0.00584 -0.00584 1.90351 A7 2.06513 -0.00259 0.00000 -0.00932 -0.00932 2.05582 A8 2.17539 -0.00032 0.00000 -0.00092 -0.00092 2.17447 A9 2.02280 0.00173 0.00000 0.00646 0.00646 2.02926 A10 2.08497 -0.00141 0.00000 -0.00553 -0.00553 2.07944 A11 2.08448 0.00097 0.00000 0.00326 0.00326 2.08774 A12 2.11544 -0.00062 0.00000 -0.00230 -0.00231 2.11313 A13 2.08318 -0.00035 0.00000 -0.00087 -0.00088 2.08230 A14 2.12342 0.00159 0.00000 0.00591 0.00590 2.12931 A15 2.07019 0.00078 0.00000 0.00549 0.00545 2.07564 A16 2.08953 -0.00237 0.00000 -0.01127 -0.01131 2.07822 A17 2.06246 -0.00327 0.00000 -0.01199 -0.01198 2.05049 A18 2.10597 0.00217 0.00000 0.00792 0.00791 2.11388 A19 2.11438 0.00110 0.00000 0.00408 0.00408 2.11846 A20 2.11080 0.00203 0.00000 0.00814 0.00814 2.11893 A21 2.08082 -0.00245 0.00000 -0.01165 -0.01166 2.06915 A22 2.09135 0.00043 0.00000 0.00365 0.00364 2.09499 A23 2.10017 0.00009 0.00000 0.00018 0.00018 2.10035 A24 2.06964 -0.00038 0.00000 -0.00186 -0.00186 2.06779 A25 2.11335 0.00029 0.00000 0.00169 0.00169 2.11504 A26 1.90450 -0.00685 0.00000 -0.02315 -0.02395 1.88055 A27 1.94157 -0.00135 0.00000 0.00246 0.00224 1.94381 A28 1.89052 0.00217 0.00000 -0.00414 -0.00454 1.88598 A29 1.93070 0.01223 0.00000 0.06892 0.06907 1.99976 A30 1.91205 -0.00275 0.00000 -0.02384 -0.02388 1.88817 A31 1.88387 -0.00362 0.00000 -0.02213 -0.02187 1.86200 A32 1.84885 -0.01242 0.00000 -0.06609 -0.06609 1.78276 A33 1.99451 -0.01981 0.00000 -0.06495 -0.06445 1.93006 A34 1.90700 0.00586 0.00000 0.04136 0.04213 1.94913 A35 1.87633 0.01027 0.00000 0.07270 0.07329 1.94962 A36 2.12782 0.01867 0.00000 0.06721 0.06537 2.19319 A37 2.03969 -0.00601 0.00000 -0.02157 -0.02309 2.01660 A38 2.11568 -0.01266 0.00000 -0.04550 -0.04679 2.06889 A39 1.92299 0.00152 0.00000 0.00882 0.00879 1.93178 A40 1.93449 -0.00171 0.00000 -0.01075 -0.01073 1.92376 A41 1.90756 0.00153 0.00000 0.00905 0.00902 1.91658 A42 1.92494 -0.00037 0.00000 -0.00368 -0.00366 1.92128 A43 1.90688 -0.00064 0.00000 -0.00011 -0.00020 1.90669 A44 1.86591 -0.00037 0.00000 -0.00348 -0.00346 1.86245 D1 -3.14087 -0.00002 0.00000 -0.00044 -0.00044 -3.14131 D2 -1.06810 0.00032 0.00000 0.00225 0.00225 -1.06585 D3 1.06947 -0.00035 0.00000 -0.00303 -0.00304 1.06643 D4 -0.00468 0.00011 0.00000 0.00208 0.00207 -0.00261 D5 3.12951 0.00017 0.00000 0.00350 0.00351 3.13302 D6 3.13672 0.00022 0.00000 0.00424 0.00423 3.14095 D7 0.00891 -0.00019 0.00000 -0.00390 -0.00392 0.00499 D8 0.00277 0.00015 0.00000 0.00273 0.00271 0.00548 D9 -3.12504 -0.00026 0.00000 -0.00541 -0.00543 -3.13048 D10 3.14145 -0.00008 0.00000 -0.00166 -0.00167 3.13978 D11 -0.00791 0.00003 0.00000 0.00067 0.00066 -0.00724 D12 -0.00713 -0.00002 0.00000 -0.00030 -0.00030 -0.00744 D13 3.12670 0.00009 0.00000 0.00203 0.00203 3.12873 D14 0.00735 -0.00006 0.00000 -0.00142 -0.00141 0.00593 D15 -3.12375 -0.00076 0.00000 -0.01546 -0.01552 -3.13927 D16 3.13542 0.00034 0.00000 0.00656 0.00657 -3.14120 D17 0.00432 -0.00036 0.00000 -0.00748 -0.00753 -0.00321 D18 -0.01276 -0.00012 0.00000 -0.00214 -0.00212 -0.01488 D19 3.10006 -0.00008 0.00000 -0.00172 -0.00170 3.09836 D20 3.11822 0.00061 0.00000 0.01216 0.01210 3.13033 D21 -0.05214 0.00065 0.00000 0.01258 0.01253 -0.03961 D22 0.00827 0.00024 0.00000 0.00459 0.00457 0.01283 D23 -3.11073 -0.00012 0.00000 -0.00237 -0.00235 -3.11308 D24 -3.10441 0.00019 0.00000 0.00410 0.00407 -3.10034 D25 0.05978 -0.00017 0.00000 -0.00285 -0.00284 0.05694 D26 2.58685 -0.00470 0.00000 -0.02287 -0.02263 2.56422 D27 -1.56140 0.00514 0.00000 0.04969 0.04952 -1.51188 D28 0.50638 0.00127 0.00000 0.02149 0.02140 0.52778 D29 -0.58438 -0.00474 0.00000 -0.02270 -0.02245 -0.60683 D30 1.55055 0.00510 0.00000 0.04986 0.04970 1.60026 D31 -2.66485 0.00123 0.00000 0.02166 0.02158 -2.64327 D32 0.00154 -0.00018 0.00000 -0.00344 -0.00344 -0.00190 D33 -3.13209 -0.00029 0.00000 -0.00581 -0.00582 -3.13792 D34 3.12040 0.00015 0.00000 0.00336 0.00338 3.12378 D35 -0.01323 0.00004 0.00000 0.00099 0.00100 -0.01223 D36 -3.12544 -0.00123 0.00000 -0.04546 -0.04576 3.11198 D37 1.01629 -0.00295 0.00000 -0.07807 -0.07813 0.93816 D38 -1.05840 -0.00426 0.00000 -0.07815 -0.07779 -1.13619 D39 3.10088 -0.00127 0.00000 -0.03457 -0.03483 3.06605 D40 -1.07960 0.00292 0.00000 0.04549 0.04512 -1.03448 D41 -1.06260 -0.00250 0.00000 -0.01503 -0.01457 -1.07717 D42 1.04011 0.00169 0.00000 0.06503 0.06538 1.10549 D43 1.02910 -0.00089 0.00000 -0.01722 -0.01726 1.01184 D44 3.13180 0.00330 0.00000 0.06284 0.06270 -3.08869 D45 0.24322 -0.00957 0.00000 -0.28829 -0.29060 -0.04737 D46 -2.89998 -0.00617 0.00000 -0.18688 -0.18506 -3.08505 D47 -1.87647 -0.01165 0.00000 -0.35147 -0.35328 -2.22975 D48 1.26351 -0.00825 0.00000 -0.25006 -0.24775 1.01576 D49 -2.95409 -0.00038 0.00000 -0.02267 -0.02110 -2.97518 D50 -0.81854 -0.00097 0.00000 -0.02857 -0.02703 -0.84556 D51 1.23361 -0.00150 0.00000 -0.03366 -0.03216 1.20145 D52 0.18590 0.00302 0.00000 0.07809 0.07659 0.26249 D53 2.32145 0.00244 0.00000 0.07220 0.07066 2.39211 D54 -1.90958 0.00191 0.00000 0.06710 0.06552 -1.84406 Item Value Threshold Converged? Maximum Force 0.052250 0.000450 NO RMS Force 0.007447 0.000300 NO Maximum Displacement 0.623249 0.001800 NO RMS Displacement 0.099687 0.001200 NO Predicted change in Energy=-1.960001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017364 0.026762 -0.000938 2 8 0 -0.007939 0.008471 1.412446 3 6 0 1.199072 0.000805 2.076381 4 6 0 2.444862 0.006823 1.452653 5 6 0 3.605901 -0.001238 2.229406 6 6 0 3.562670 -0.022194 3.617730 7 6 0 2.302856 -0.016725 4.224254 8 6 0 1.137062 -0.006536 3.470451 9 1 0 0.161830 0.001090 3.944677 10 1 0 2.249146 -0.005701 5.305091 11 6 0 4.829897 -0.086462 4.437302 12 8 0 4.603717 0.654427 5.656792 13 1 0 5.444092 0.537896 6.124970 14 6 0 5.282566 -1.520497 4.644499 15 6 0 6.560277 -1.558593 5.349317 16 8 0 7.228344 -0.567615 5.693400 17 6 0 7.158490 -2.944352 5.549638 18 1 0 8.018146 -2.900210 6.224991 19 1 0 6.402861 -3.628675 5.947492 20 1 0 7.476916 -3.352878 4.587555 21 1 0 4.517617 -2.116902 5.158267 22 1 0 5.627475 0.417944 3.872101 23 1 0 4.569567 0.005769 1.732282 24 1 0 2.529345 0.022891 0.373777 25 1 0 -1.024073 0.030402 -0.320905 26 1 0 0.516931 0.924314 -0.382117 27 1 0 0.517749 -0.860135 -0.404986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413728 0.000000 3 C 2.390054 1.377586 0.000000 4 C 2.829500 2.453131 1.393221 0.000000 5 C 4.225259 3.705045 2.411690 1.396933 0.000000 6 C 5.066197 4.196840 2.821858 2.436780 1.389155 7 C 4.803917 3.639598 2.414955 2.775336 2.382768 8 C 3.647653 2.355130 1.395468 2.404585 2.763221 9 H 3.948342 2.537926 2.136914 3.379711 3.847568 10 H 5.756374 4.499702 3.395183 3.857426 3.361643 11 C 6.547616 5.706437 4.331797 3.821678 2.525913 12 O 7.310164 6.300723 4.983791 4.770202 3.629395 13 H 8.199840 7.225844 5.890649 5.577451 4.341086 14 C 7.190024 6.385401 5.058114 4.535764 3.309385 15 C 8.599319 7.816400 6.471967 5.879724 4.570289 16 O 9.207442 8.427469 7.053939 6.418381 5.044019 17 C 9.520089 8.785967 7.500142 6.907460 5.683903 18 H 10.551865 9.799951 8.492740 7.892245 6.620924 19 H 9.461533 8.654122 7.432231 7.006153 5.899614 20 H 9.387286 8.797899 7.547484 6.814453 5.637297 21 H 7.173909 6.247323 4.999545 4.747431 3.726324 22 H 6.828382 6.162424 4.796809 4.018927 2.638356 23 H 4.871041 4.588667 3.388018 2.143027 1.084358 24 H 2.539778 2.741687 2.160781 1.082298 2.145440 25 H 1.089487 2.009356 3.269591 3.896097 5.285995 26 H 1.095657 2.081997 2.713373 2.815153 4.149510 27 H 1.095548 2.081798 2.713411 2.813575 4.149026 6 7 8 9 10 6 C 0.000000 7 C 1.398224 0.000000 8 C 2.430126 1.388308 0.000000 9 H 3.416598 2.159276 1.084447 0.000000 10 H 2.138411 1.082227 2.145376 2.491518 0.000000 11 C 1.510528 2.536964 3.818144 4.694805 2.723941 12 O 2.387335 2.792234 4.151465 4.805054 2.470520 13 H 3.184290 3.713178 5.088555 5.739698 3.342960 14 C 2.501441 3.364016 4.566801 5.387663 3.454363 15 C 3.787422 4.665700 5.945611 6.733925 4.582498 16 O 4.247712 5.169361 6.508458 7.301854 5.025827 17 C 5.020079 5.822785 7.015082 7.759174 5.726878 18 H 5.910334 6.706860 7.956768 8.679808 6.519644 19 H 5.147929 5.729378 6.854507 7.492458 5.549051 20 H 5.230233 6.167074 7.255321 8.072972 6.248842 21 H 2.770014 3.191910 4.327878 4.993153 3.102368 22 H 2.126464 3.371356 4.528280 5.481999 3.694055 23 H 2.137648 3.368740 3.847528 4.931820 4.260217 24 H 3.404853 3.857336 3.395395 4.284498 4.939351 25 H 6.045975 5.632863 4.364200 4.427461 6.509001 26 H 5.115778 5.029288 4.011649 4.438421 6.017461 27 H 5.114288 5.032675 4.016366 4.448365 6.027668 11 12 13 14 15 11 C 0.000000 12 O 1.444725 0.000000 13 H 1.901389 0.969020 0.000000 14 C 1.517991 2.493164 2.540643 0.000000 15 C 2.448092 2.969870 2.498555 1.459714 0.000000 16 O 2.749879 2.895408 2.142886 2.407121 1.243682 17 C 3.850606 4.414697 3.923801 2.523040 1.522601 18 H 4.612801 4.961514 4.296083 3.447457 2.166130 19 H 4.159586 4.654717 4.279141 2.719791 2.160516 20 H 4.206989 5.045496 4.651252 2.859377 2.154058 21 H 2.177153 2.817127 2.973352 1.097634 2.126186 22 H 1.100004 2.071020 2.263501 2.114975 2.637989 23 H 2.719083 3.977901 4.510394 3.364352 4.415098 24 H 4.670839 5.710701 6.468168 5.310494 6.595870 25 H 7.544743 8.233728 9.145710 8.175219 9.602015 26 H 6.546002 7.296786 8.171194 7.345423 8.691156 27 H 6.530004 7.465534 8.298414 6.974014 8.373291 16 17 18 19 20 16 O 0.000000 17 C 2.382105 0.000000 18 H 2.519400 1.094101 0.000000 19 H 3.180577 1.094331 1.793547 0.000000 20 H 3.007054 1.092654 1.782984 1.754732 0.000000 21 H 3.167759 2.795005 3.742348 2.542140 3.257422 22 H 2.617487 4.057483 4.718214 4.613415 4.260447 23 H 4.805030 5.475211 6.365676 5.859875 5.280698 24 H 7.122336 7.551361 8.538627 7.707422 7.323264 25 H 10.228972 10.500798 11.541185 10.384651 10.382984 26 H 9.175010 9.708893 10.702760 9.769228 9.562081 27 H 9.072374 9.159747 10.216382 9.091389 8.920160 21 22 23 24 25 21 H 0.000000 22 H 3.051467 0.000000 23 H 4.030608 2.422371 0.000000 24 H 5.605648 4.689643 2.451191 0.000000 25 H 8.083475 7.872393 5.958606 3.620693 0.000000 26 H 7.479996 6.668766 4.662431 2.331040 1.782559 27 H 6.966219 6.785003 4.662075 2.330821 1.782509 26 27 26 H 0.000000 27 H 1.784595 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.979862 -0.943044 -0.103066 2 8 0 -4.187508 0.054545 0.509811 3 6 0 -2.845019 0.087195 0.202565 4 6 0 -2.211297 -0.796456 -0.668424 5 6 0 -0.840764 -0.667788 -0.906133 6 6 0 -0.076503 0.316873 -0.292863 7 6 0 -0.733491 1.200381 0.569002 8 6 0 -2.095093 1.090944 0.816919 9 1 0 -2.601643 1.780273 1.483446 10 1 0 -0.159833 1.990803 1.035225 11 6 0 1.414116 0.403540 -0.521418 12 8 0 1.786521 1.798642 -0.474161 13 1 0 2.746439 1.757789 -0.600217 14 6 0 2.174641 -0.486056 0.445287 15 6 0 3.602793 -0.468357 0.143898 16 8 0 4.137069 0.139742 -0.800299 17 6 0 4.465784 -1.385517 0.999689 18 1 0 5.528079 -1.188815 0.826786 19 1 0 4.226215 -1.250588 2.058916 20 1 0 4.248892 -2.429023 0.758969 21 1 0 1.976731 -0.212219 1.489627 22 1 0 1.626630 0.025567 -1.532349 23 1 0 -0.359401 -1.360252 -1.587760 24 1 0 -2.764651 -1.580001 -1.169650 25 1 0 -5.992874 -0.794160 0.269256 26 1 0 -4.976483 -0.844515 -1.194279 27 1 0 -4.638592 -1.948584 0.166471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101135 0.2710215 0.2593148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 841.3499294764 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.94D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.10D-07 NBFU= 455 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999712 0.024003 0.000453 -0.000493 Ang= 2.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.870119079 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0040 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 0.000046390 -0.000131607 0.002914418 2 8 -0.003948323 0.000241708 -0.003126436 3 6 0.004855555 -0.000228379 0.003369164 4 6 -0.000071656 0.000175930 -0.000112536 5 6 -0.001660637 0.000141550 -0.001712157 6 6 -0.000116985 0.001233484 0.002196910 7 6 -0.001004566 0.000677778 -0.000863839 8 6 -0.000841612 -0.000144496 -0.001262479 9 1 0.000023078 -0.000121347 0.000251266 10 1 0.000112492 0.000000652 0.000157633 11 6 -0.001667701 -0.011710496 -0.010467016 12 8 0.000013897 0.005922932 0.005057587 13 1 0.001323485 -0.000497769 0.000356153 14 6 0.018636053 0.018305714 0.029491913 15 6 -0.030938256 -0.015421826 -0.023246511 16 8 0.012595003 0.015062805 0.002240089 17 6 0.000951141 -0.004492934 0.005149049 18 1 -0.001057295 -0.000470858 0.000545453 19 1 0.000421864 -0.001479302 0.000503818 20 1 0.001415468 0.000254474 0.000162504 21 1 0.001498512 -0.008116187 -0.011686794 22 1 -0.001321190 0.001450933 0.001479327 23 1 0.000281154 -0.000623549 0.000102948 24 1 0.000244187 -0.000056970 0.000009401 25 1 -0.000118103 0.000003995 -0.000364317 26 1 0.000154691 0.000053505 -0.000570737 27 1 0.000173351 -0.000029741 -0.000574809 ------------------------------------------------------------------- Cartesian Forces: Max 0.030938256 RMS 0.007321683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021440921 RMS 0.003264238 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-02 DEPred=-1.96D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 5.0454D-01 1.9123D+00 Trust test= 9.73D-01 RLast= 6.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00543 0.00603 0.00619 0.00897 Eigenvalues --- 0.01438 0.01510 0.01524 0.02140 0.02148 Eigenvalues --- 0.02148 0.02168 0.02175 0.02185 0.02202 Eigenvalues --- 0.02211 0.02237 0.02267 0.05442 0.06279 Eigenvalues --- 0.07177 0.07438 0.08169 0.10046 0.10631 Eigenvalues --- 0.11731 0.15540 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16136 0.18043 0.20557 0.21430 Eigenvalues --- 0.22007 0.23032 0.23992 0.24205 0.24989 Eigenvalues --- 0.24997 0.25000 0.25433 0.27996 0.29968 Eigenvalues --- 0.31147 0.31545 0.33900 0.34068 0.34290 Eigenvalues --- 0.34306 0.34315 0.34467 0.35045 0.35115 Eigenvalues --- 0.35347 0.35631 0.35703 0.35886 0.41293 Eigenvalues --- 0.42371 0.42562 0.42613 0.46118 0.46467 Eigenvalues --- 0.47076 0.47930 0.51503 0.53624 0.88958 RFO step: Lambda=-1.24856498D-02 EMin= 2.43299984D-03 Quartic linear search produced a step of 0.44992. Iteration 1 RMS(Cart)= 0.07243567 RMS(Int)= 0.02396646 Iteration 2 RMS(Cart)= 0.03290890 RMS(Int)= 0.00220610 Iteration 3 RMS(Cart)= 0.00220519 RMS(Int)= 0.00193747 Iteration 4 RMS(Cart)= 0.00000769 RMS(Int)= 0.00193747 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00193747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67156 -0.00140 -0.00465 -0.00373 -0.00838 2.66318 R2 2.05883 0.00022 0.00128 0.00065 0.00193 2.06076 R3 2.07049 0.00031 0.00105 0.00104 0.00209 2.07258 R4 2.07029 0.00032 0.00084 0.00108 0.00192 2.07220 R5 2.60326 0.00406 0.01028 0.00917 0.01945 2.62271 R6 2.63281 -0.00027 -0.00019 -0.00088 -0.00107 2.63173 R7 2.63705 -0.00119 -0.00187 -0.00332 -0.00520 2.63185 R8 2.63982 -0.00075 0.00199 -0.00229 -0.00029 2.63953 R9 2.04525 0.00001 0.00117 -0.00011 0.00106 2.04630 R10 2.62512 0.00126 -0.00017 0.00363 0.00346 2.62858 R11 2.04914 0.00020 -0.00097 0.00084 -0.00012 2.04902 R12 2.64226 0.00074 -0.00011 0.00226 0.00215 2.64441 R13 2.85448 0.00140 -0.00150 0.00594 0.00445 2.85893 R14 2.62352 0.00002 0.00364 -0.00032 0.00332 2.62684 R15 2.04511 0.00015 -0.00018 0.00057 0.00039 2.04550 R16 2.04931 0.00009 0.00119 0.00017 0.00136 2.05067 R17 2.73013 0.00714 0.01888 0.01985 0.03873 2.76886 R18 2.86859 -0.00196 -0.01792 -0.00624 -0.02415 2.84443 R19 2.07871 -0.00105 0.00150 -0.00418 -0.00268 2.07602 R20 1.83118 0.00138 0.00013 0.00334 0.00347 1.83465 R21 2.75846 -0.02144 -0.05007 -0.08320 -0.13327 2.62519 R22 2.07423 -0.00210 0.00025 -0.00799 -0.00774 2.06649 R23 2.35022 0.01939 0.02352 0.02445 0.04796 2.39818 R24 2.87730 0.00715 0.00989 0.02798 0.03787 2.91517 R25 2.06755 -0.00051 0.00489 -0.00249 0.00240 2.06995 R26 2.06799 0.00082 0.00112 0.00291 0.00403 2.07202 R27 2.06482 0.00017 -0.00155 0.00084 -0.00070 2.06411 A1 1.85100 0.00029 0.00098 0.00205 0.00301 1.85401 A2 1.94612 0.00052 0.00080 0.00380 0.00459 1.95071 A3 1.94596 0.00052 0.00062 0.00391 0.00452 1.95047 A4 1.90809 -0.00036 0.00015 -0.00280 -0.00266 1.90543 A5 1.90815 -0.00035 0.00020 -0.00272 -0.00253 1.90562 A6 1.90351 -0.00062 -0.00263 -0.00431 -0.00694 1.89657 A7 2.05582 -0.00057 -0.00419 -0.00223 -0.00642 2.04940 A8 2.17447 -0.00031 -0.00041 -0.00119 -0.00160 2.17287 A9 2.02926 -0.00044 0.00291 -0.00234 0.00057 2.02983 A10 2.07944 0.00074 -0.00249 0.00353 0.00104 2.08048 A11 2.08774 -0.00020 0.00147 -0.00175 -0.00028 2.08746 A12 2.11313 0.00035 -0.00104 0.00288 0.00183 2.11496 A13 2.08230 -0.00015 -0.00040 -0.00113 -0.00154 2.08077 A14 2.12931 0.00032 0.00265 0.00173 0.00437 2.13369 A15 2.07564 0.00007 0.00245 0.00014 0.00255 2.07819 A16 2.07822 -0.00039 -0.00509 -0.00190 -0.00703 2.07119 A17 2.05049 -0.00096 -0.00539 -0.00346 -0.00883 2.04166 A18 2.11388 0.00018 0.00356 0.00003 0.00357 2.11746 A19 2.11846 0.00078 0.00183 0.00330 0.00512 2.12358 A20 2.11893 0.00040 0.00366 0.00205 0.00571 2.12464 A21 2.06915 -0.00032 -0.00525 -0.00125 -0.00651 2.06264 A22 2.09499 -0.00008 0.00164 -0.00078 0.00085 2.09584 A23 2.10035 -0.00030 0.00008 -0.00208 -0.00201 2.09834 A24 2.06779 0.00039 -0.00084 0.00308 0.00225 2.07003 A25 2.11504 -0.00009 0.00076 -0.00099 -0.00023 2.11481 A26 1.88055 -0.00016 -0.01077 0.00321 -0.00844 1.87211 A27 1.94381 0.00126 0.00101 0.01532 0.01597 1.95978 A28 1.88598 0.00021 -0.00204 0.00751 0.00505 1.89103 A29 1.99976 0.00027 0.03108 -0.00241 0.02866 2.02842 A30 1.88817 -0.00188 -0.01075 -0.03131 -0.04201 1.84615 A31 1.86200 0.00020 -0.00984 0.00678 -0.00278 1.85922 A32 1.78276 -0.00085 -0.02973 -0.00036 -0.03010 1.75267 A33 1.93006 0.00841 -0.02900 0.08120 0.04189 1.97195 A34 1.94913 0.00131 0.01896 0.07556 0.08298 2.03211 A35 1.94962 -0.00082 0.03297 0.05954 0.08019 2.02981 A36 2.19319 -0.00174 0.02941 -0.00804 0.01741 2.21060 A37 2.01660 0.00483 -0.01039 0.03152 0.01719 2.03379 A38 2.06889 -0.00292 -0.02105 -0.00608 -0.03106 2.03783 A39 1.93178 -0.00033 0.00395 -0.00623 -0.00229 1.92949 A40 1.92376 0.00203 -0.00483 0.01825 0.01338 1.93713 A41 1.91658 0.00029 0.00406 0.00254 0.00652 1.92310 A42 1.92128 -0.00132 -0.00165 -0.01211 -0.01374 1.90754 A43 1.90669 -0.00042 -0.00009 -0.00638 -0.00651 1.90018 A44 1.86245 -0.00025 -0.00156 0.00415 0.00249 1.86494 D1 -3.14131 -0.00001 -0.00020 -0.00042 -0.00062 3.14126 D2 -1.06585 0.00002 0.00101 -0.00047 0.00054 -1.06531 D3 1.06643 -0.00005 -0.00137 -0.00053 -0.00190 1.06454 D4 -0.00261 0.00008 0.00093 0.00224 0.00317 0.00056 D5 3.13302 0.00010 0.00158 0.00275 0.00434 3.13736 D6 3.14095 0.00003 0.00190 -0.00028 0.00162 -3.14062 D7 0.00499 -0.00010 -0.00176 -0.00236 -0.00414 0.00085 D8 0.00548 0.00001 0.00122 -0.00079 0.00042 0.00590 D9 -3.13048 -0.00012 -0.00244 -0.00287 -0.00534 -3.13582 D10 3.13978 0.00002 -0.00075 0.00157 0.00080 3.14058 D11 -0.00724 0.00004 0.00030 0.00149 0.00178 -0.00546 D12 -0.00744 0.00004 -0.00014 0.00204 0.00190 -0.00554 D13 3.12873 0.00006 0.00091 0.00196 0.00288 3.13160 D14 0.00593 -0.00003 -0.00064 -0.00109 -0.00172 0.00422 D15 -3.13927 -0.00034 -0.00698 -0.00770 -0.01473 3.12919 D16 -3.14120 0.00010 0.00296 0.00097 0.00394 -3.13726 D17 -0.00321 -0.00022 -0.00339 -0.00563 -0.00907 -0.01229 D18 -0.01488 0.00001 -0.00095 0.00172 0.00077 -0.01411 D19 3.09836 -0.00008 -0.00076 -0.00329 -0.00402 3.09434 D20 3.13033 0.00032 0.00545 0.00833 0.01371 -3.13915 D21 -0.03961 0.00023 0.00564 0.00333 0.00892 -0.03069 D22 0.01283 0.00005 0.00205 -0.00044 0.00161 0.01444 D23 -3.11308 -0.00005 -0.00106 -0.00129 -0.00233 -3.11541 D24 -3.10034 0.00015 0.00183 0.00463 0.00644 -3.09390 D25 0.05694 0.00005 -0.00128 0.00378 0.00250 0.05944 D26 2.56422 -0.00054 -0.01018 0.01308 0.00306 2.56728 D27 -1.51188 0.00055 0.02228 0.02285 0.04498 -1.46690 D28 0.52778 0.00164 0.00963 0.04424 0.05388 0.58166 D29 -0.60683 -0.00066 -0.01010 0.00777 -0.00218 -0.60901 D30 1.60026 0.00043 0.02236 0.01754 0.03974 1.63999 D31 -2.64327 0.00152 0.00971 0.03893 0.04864 -2.59463 D32 -0.00190 -0.00008 -0.00155 -0.00146 -0.00302 -0.00492 D33 -3.13792 -0.00010 -0.00262 -0.00140 -0.00403 3.14124 D34 3.12378 0.00001 0.00152 -0.00060 0.00093 3.12471 D35 -0.01223 -0.00001 0.00045 -0.00053 -0.00008 -0.01231 D36 3.11198 0.00079 -0.02059 0.03898 0.01803 3.13001 D37 0.93816 -0.00092 -0.03515 0.01819 -0.01714 0.92102 D38 -1.13619 -0.00003 -0.03500 0.03314 -0.00131 -1.13751 D39 3.06605 -0.00149 -0.01567 0.03150 0.01378 3.07983 D40 -1.03448 0.00471 0.02030 0.22574 0.24739 -0.78709 D41 -1.07717 -0.00050 -0.00656 0.04611 0.03824 -1.03893 D42 1.10549 0.00570 0.02942 0.24036 0.27186 1.37735 D43 1.01184 -0.00255 -0.00776 0.01006 0.00056 1.01241 D44 -3.08869 0.00365 0.02821 0.20431 0.23418 -2.85451 D45 -0.04737 0.00011 -0.13075 0.05889 -0.06997 -0.11734 D46 -3.08505 -0.00164 -0.08326 -0.14108 -0.22292 2.97522 D47 -2.22975 -0.00730 -0.15895 -0.14451 -0.30488 -2.53463 D48 1.01576 -0.00905 -0.11147 -0.34447 -0.45783 0.55793 D49 -2.97518 0.00157 -0.00949 0.12974 0.12004 -2.85514 D50 -0.84556 0.00104 -0.01216 0.12261 0.11016 -0.73540 D51 1.20145 0.00212 -0.01447 0.14006 0.12538 1.32684 D52 0.26249 -0.00008 0.03446 -0.05481 -0.02010 0.24240 D53 2.39211 -0.00061 0.03179 -0.06195 -0.02997 2.36214 D54 -1.84406 0.00047 0.02948 -0.04450 -0.01475 -1.85881 Item Value Threshold Converged? Maximum Force 0.021441 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.647966 0.001800 NO RMS Displacement 0.099326 0.001200 NO Predicted change in Energy=-1.223004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000888 0.024884 0.021493 2 8 0 -0.024134 -0.013140 1.430052 3 6 0 1.196042 -0.007911 2.091373 4 6 0 2.435962 0.032834 1.458587 5 6 0 3.602782 0.032976 2.226393 6 6 0 3.576666 -0.011422 3.616425 7 6 0 2.317914 -0.039360 4.227144 8 6 0 1.143979 -0.040693 3.482731 9 1 0 0.172564 -0.062805 3.965899 10 1 0 2.274573 -0.049072 5.308666 11 6 0 4.853624 -0.071366 4.425493 12 8 0 4.611509 0.655301 5.674574 13 1 0 5.471970 0.546256 6.110781 14 6 0 5.376281 -1.476116 4.563921 15 6 0 6.589639 -1.539543 5.237411 16 8 0 7.302668 -0.557376 5.608166 17 6 0 7.089252 -2.946365 5.625968 18 1 0 7.875702 -2.878964 6.385433 19 1 0 6.267557 -3.563037 6.009066 20 1 0 7.488423 -3.460213 4.748642 21 1 0 4.641734 -2.246207 4.815378 22 1 0 5.627272 0.498866 3.893333 23 1 0 4.563722 0.053111 1.724519 24 1 0 2.513600 0.064415 0.378979 25 1 0 -1.040409 0.013653 -0.302202 26 1 0 0.484478 0.935560 -0.352273 27 1 0 0.518484 -0.845386 -0.399427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409294 0.000000 3 C 2.390371 1.387877 0.000000 4 C 2.827523 2.460691 1.392653 0.000000 5 C 4.223184 3.713597 2.410871 1.396780 0.000000 6 C 5.070605 4.212599 2.827219 2.441194 1.390986 7 C 4.802107 3.648233 2.412696 2.772013 2.378891 8 C 3.645700 2.361936 1.392718 2.402454 2.762160 9 H 3.949114 2.543950 2.136438 3.379162 3.847265 10 H 5.755807 4.508769 3.393508 3.854330 3.357272 11 C 6.553894 5.724385 4.339361 3.828639 2.532101 12 O 7.322061 6.320757 4.994456 4.784874 3.646200 13 H 8.202682 7.240809 5.894599 5.578875 4.341174 14 C 7.195936 6.412949 5.073807 4.534920 3.299499 15 C 8.547800 7.782538 6.429179 5.831373 4.523314 16 O 9.212271 8.451915 7.068283 6.422786 5.047184 17 C 9.512275 8.764119 7.473808 6.920679 5.708683 18 H 10.533032 9.755827 8.443918 7.895768 6.635877 19 H 9.380584 8.553042 7.328541 6.951134 5.860116 20 H 9.516040 8.906956 7.653335 6.968013 5.801924 21 H 7.048166 6.182019 4.929804 4.618171 3.602352 22 H 6.846313 6.186137 4.810373 4.040994 2.663514 23 H 4.870375 4.597774 3.388153 2.144410 1.084292 24 H 2.538322 2.747883 2.161825 1.082857 2.144818 25 H 1.090506 2.008540 3.275878 3.896909 5.287096 26 H 1.096763 2.082162 2.714381 2.811124 4.145840 27 H 1.096563 2.081840 2.713767 2.810730 4.144796 6 7 8 9 10 6 C 0.000000 7 C 1.399362 0.000000 8 C 2.436534 1.390063 0.000000 9 H 3.422379 2.161325 1.085167 0.000000 10 H 2.135542 1.082433 2.147638 2.494324 0.000000 11 C 1.512881 2.543658 3.827690 4.703576 2.726169 12 O 2.398207 2.799677 4.160811 4.810351 2.468056 13 H 3.181980 3.720095 5.097319 5.749363 3.349798 14 C 2.506330 3.395776 4.598020 5.425288 3.494522 15 C 3.747100 4.638839 5.914446 6.706441 4.565783 16 O 4.260070 5.198398 6.535586 7.333487 5.062589 17 C 4.999042 5.759606 6.955765 7.675371 5.628154 18 H 5.862757 6.603830 7.861142 8.551213 6.367131 19 H 5.057628 5.584911 6.711210 7.319502 5.364926 20 H 5.336471 6.221605 7.317624 8.104127 6.255697 21 H 2.750659 3.258272 4.344483 5.046023 3.267137 22 H 2.131211 3.369417 4.534273 5.484030 3.680216 23 H 2.134890 3.363828 3.846395 4.931480 4.254028 24 H 3.408360 3.854535 3.394141 4.285164 4.936783 25 H 6.055877 5.638804 4.370380 4.437774 6.517275 26 H 5.119469 5.028222 4.011891 4.443043 6.018319 27 H 5.116154 5.029193 4.013717 4.448389 6.024972 11 12 13 14 15 11 C 0.000000 12 O 1.465220 0.000000 13 H 1.898421 0.970855 0.000000 14 C 1.505209 2.522174 2.547925 0.000000 15 C 2.414229 2.986880 2.522404 1.389191 0.000000 16 O 2.762741 2.952513 2.195924 2.376026 1.269064 17 C 3.834683 4.371907 3.879310 2.494764 1.542640 18 H 4.566939 4.863261 4.193507 3.396027 2.183108 19 H 4.086402 4.544090 4.186837 2.690364 2.189456 20 H 4.304750 5.106020 4.687569 2.903775 2.176162 21 H 2.219649 3.026198 3.188292 1.093539 2.114667 22 H 1.098585 2.056469 2.223384 2.100771 2.624464 23 H 2.719338 3.995979 4.506373 3.325807 4.356753 24 H 4.676369 5.726579 6.468205 5.299238 6.541494 25 H 7.556319 8.250924 9.155386 8.189778 9.556012 26 H 6.552128 7.309844 8.172986 7.342675 8.639658 27 H 6.532411 7.476523 8.297981 6.973580 8.313526 16 17 18 19 20 16 O 0.000000 17 C 2.398569 0.000000 18 H 2.514416 1.095369 0.000000 19 H 3.204088 1.096463 1.787663 0.000000 20 H 3.033109 1.092282 1.779584 1.757770 0.000000 21 H 3.249805 2.671633 3.650206 2.408783 3.095465 22 H 2.619781 4.124200 4.761905 4.624430 4.457549 23 H 4.791371 5.531407 6.425760 5.859772 5.481117 24 H 7.118020 7.585005 8.572813 7.677792 7.501055 25 H 10.240384 10.487912 11.514718 10.297145 10.503321 26 H 9.178421 9.717600 10.704086 9.702990 9.715832 27 H 9.066381 9.159393 10.212659 9.028081 9.050966 21 22 23 24 25 21 H 0.000000 22 H 3.058901 0.000000 23 H 3.853098 2.456337 0.000000 24 H 5.435952 4.715336 2.452266 0.000000 25 H 7.973917 7.892776 5.959483 3.619055 0.000000 26 H 7.356020 6.683128 4.661761 2.326146 1.782610 27 H 6.793944 6.806946 4.656436 2.326830 1.782568 26 27 26 H 0.000000 27 H 1.781894 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.978785 -0.930574 -0.102161 2 8 0 -4.191471 0.054549 0.526948 3 6 0 -2.840787 0.091873 0.209990 4 6 0 -2.216153 -0.774371 -0.683841 5 6 0 -0.846692 -0.645569 -0.926698 6 6 0 -0.069541 0.322926 -0.299883 7 6 0 -0.724252 1.188013 0.583967 8 6 0 -2.085889 1.077621 0.840936 9 1 0 -2.584307 1.753312 1.528402 10 1 0 -0.142810 1.964859 1.063652 11 6 0 1.423098 0.405206 -0.532409 12 8 0 1.798104 1.819447 -0.453913 13 1 0 2.755302 1.755845 -0.603205 14 6 0 2.191827 -0.536884 0.354820 15 6 0 3.557262 -0.530232 0.099098 16 8 0 4.148056 0.075648 -0.846626 17 6 0 4.450015 -1.287910 1.103416 18 1 0 5.497430 -0.988523 0.988861 19 1 0 4.129659 -1.098031 2.134702 20 1 0 4.370573 -2.365027 0.940366 21 1 0 1.896131 -0.564735 1.407254 22 1 0 1.629352 0.098474 -1.566945 23 1 0 -0.366894 -1.331997 -1.615392 24 1 0 -2.773306 -1.548792 -1.196121 25 1 0 -5.993459 -0.795791 0.273970 26 1 0 -4.980532 -0.814560 -1.192770 27 1 0 -4.635267 -1.942783 0.142540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9957987 0.2706155 0.2601838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 840.6929602916 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.96D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.53D-07 NBFU= 455 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001358 0.000302 0.000537 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.879955579 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0040 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 -0.000153550 0.000007263 -0.000753043 2 8 0.002392166 0.000154712 0.002069986 3 6 -0.000609097 -0.000038839 -0.000362588 4 6 0.000486492 0.000036476 -0.000689720 5 6 0.000364625 -0.000796235 -0.000527113 6 6 -0.002320764 0.000429142 0.000786628 7 6 -0.000018099 0.000309613 0.000681004 8 6 -0.000299607 0.000010639 0.000449212 9 1 0.000619596 -0.000033383 0.000053110 10 1 -0.000373062 0.000039695 0.000136045 11 6 -0.004926461 0.000410102 -0.014155673 12 8 0.004174877 -0.005427044 -0.000211321 13 1 0.000335883 0.000604022 0.002181934 14 6 -0.008794318 0.014226239 0.015989736 15 6 0.004722846 -0.012277243 0.011807128 16 8 0.001073681 0.002610355 -0.005200087 17 6 0.000359370 -0.000560808 0.000051939 18 1 -0.001900994 0.000997516 -0.001606196 19 1 0.000914907 0.000451394 -0.000186882 20 1 0.002305842 -0.001125834 -0.000756231 21 1 0.003162920 -0.000859759 -0.009138117 22 1 -0.001751262 0.000869238 -0.000357285 23 1 0.000180092 -0.000029101 -0.000583417 24 1 0.000138987 0.000042741 0.000513758 25 1 0.000327218 0.000002565 -0.000068915 26 1 -0.000226501 -0.000073926 -0.000043030 27 1 -0.000185787 0.000020459 -0.000080861 ------------------------------------------------------------------- Cartesian Forces: Max 0.015989736 RMS 0.003998834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009445883 RMS 0.002143891 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.84D-03 DEPred=-1.22D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 8.4853D-01 2.4158D+00 Trust test= 8.04D-01 RLast= 8.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00586 0.00612 0.00692 0.00928 Eigenvalues --- 0.01353 0.01438 0.01518 0.01753 0.02141 Eigenvalues --- 0.02148 0.02148 0.02168 0.02176 0.02197 Eigenvalues --- 0.02203 0.02211 0.02238 0.05245 0.06107 Eigenvalues --- 0.07148 0.07304 0.08412 0.10004 0.10591 Eigenvalues --- 0.13124 0.15723 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.16173 0.19526 0.20469 0.21963 Eigenvalues --- 0.22007 0.23021 0.23771 0.24084 0.24984 Eigenvalues --- 0.25000 0.25001 0.26128 0.27883 0.29464 Eigenvalues --- 0.31211 0.31313 0.33895 0.34107 0.34290 Eigenvalues --- 0.34306 0.34369 0.34496 0.35045 0.35119 Eigenvalues --- 0.35345 0.35633 0.35702 0.35887 0.41244 Eigenvalues --- 0.42352 0.42571 0.42617 0.46119 0.46465 Eigenvalues --- 0.47063 0.47939 0.51565 0.53611 0.87308 RFO step: Lambda=-8.60248495D-03 EMin= 2.46795354D-03 Quartic linear search produced a step of 0.15228. Iteration 1 RMS(Cart)= 0.06022936 RMS(Int)= 0.01676695 Iteration 2 RMS(Cart)= 0.01301557 RMS(Int)= 0.00292934 Iteration 3 RMS(Cart)= 0.00074804 RMS(Int)= 0.00289151 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00289151 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00289151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66318 0.00094 -0.00128 0.00127 -0.00001 2.66317 R2 2.06076 -0.00029 0.00029 -0.00063 -0.00034 2.06042 R3 2.07258 -0.00015 0.00032 -0.00017 0.00014 2.07273 R4 2.07220 -0.00007 0.00029 0.00003 0.00032 2.07252 R5 2.62271 -0.00243 0.00296 -0.00247 0.00050 2.62320 R6 2.63173 -0.00003 -0.00016 -0.00024 -0.00040 2.63133 R7 2.63185 0.00015 -0.00079 -0.00040 -0.00119 2.63067 R8 2.63953 -0.00131 -0.00004 -0.00304 -0.00308 2.63645 R9 2.04630 -0.00050 0.00016 -0.00133 -0.00117 2.04514 R10 2.62858 0.00043 0.00053 0.00154 0.00207 2.63065 R11 2.04902 0.00043 -0.00002 0.00128 0.00126 2.05028 R12 2.64441 -0.00037 0.00033 -0.00043 -0.00010 2.64431 R13 2.85893 -0.00112 0.00068 -0.00264 -0.00196 2.85697 R14 2.62684 -0.00138 0.00050 -0.00271 -0.00221 2.62463 R15 2.04550 0.00015 0.00006 0.00050 0.00056 2.04607 R16 2.05067 -0.00053 0.00021 -0.00137 -0.00116 2.04951 R17 2.76886 -0.00146 0.00590 0.00117 0.00706 2.77593 R18 2.84443 -0.00158 -0.00368 -0.00775 -0.01143 2.83301 R19 2.07602 -0.00061 -0.00041 -0.00239 -0.00280 2.07322 R20 1.83465 0.00121 0.00053 0.00284 0.00337 1.83802 R21 2.62519 0.00897 -0.02029 0.01160 -0.00870 2.61649 R22 2.06649 -0.00362 -0.00118 -0.01189 -0.01307 2.05342 R23 2.39818 0.00110 0.00730 0.00678 0.01408 2.41227 R24 2.91517 0.00013 0.00577 0.00582 0.01158 2.92675 R25 2.06995 -0.00242 0.00036 -0.00695 -0.00658 2.06337 R26 2.07202 -0.00100 0.00061 -0.00232 -0.00171 2.07031 R27 2.06411 0.00198 -0.00011 0.00576 0.00565 2.06976 A1 1.85401 0.00012 0.00046 0.00089 0.00135 1.85536 A2 1.95071 0.00012 0.00070 0.00150 0.00219 1.95291 A3 1.95047 0.00015 0.00069 0.00169 0.00238 1.95285 A4 1.90543 -0.00021 -0.00040 -0.00195 -0.00235 1.90307 A5 1.90562 -0.00022 -0.00038 -0.00193 -0.00231 1.90331 A6 1.89657 0.00002 -0.00106 -0.00037 -0.00143 1.89514 A7 2.04940 0.00077 -0.00098 0.00233 0.00135 2.05075 A8 2.17287 -0.00026 -0.00024 -0.00132 -0.00156 2.17131 A9 2.02983 -0.00090 0.00009 -0.00381 -0.00372 2.02610 A10 2.08048 0.00116 0.00016 0.00513 0.00529 2.08577 A11 2.08746 -0.00068 -0.00004 -0.00285 -0.00289 2.08457 A12 2.11496 0.00052 0.00028 0.00280 0.00308 2.11804 A13 2.08077 0.00016 -0.00023 0.00005 -0.00019 2.08058 A14 2.13369 -0.00079 0.00067 -0.00264 -0.00198 2.13171 A15 2.07819 -0.00005 0.00039 -0.00087 -0.00048 2.07771 A16 2.07119 0.00084 -0.00107 0.00351 0.00243 2.07362 A17 2.04166 0.00159 -0.00134 0.00555 0.00421 2.04586 A18 2.11746 -0.00114 0.00054 -0.00436 -0.00382 2.11364 A19 2.12358 -0.00045 0.00078 -0.00123 -0.00046 2.12313 A20 2.12464 -0.00102 0.00087 -0.00373 -0.00287 2.12178 A21 2.06264 0.00088 -0.00099 0.00379 0.00280 2.06545 A22 2.09584 0.00013 0.00013 -0.00008 0.00005 2.09589 A23 2.09834 -0.00027 -0.00031 -0.00141 -0.00171 2.09662 A24 2.07003 0.00047 0.00034 0.00295 0.00330 2.07333 A25 2.11481 -0.00020 -0.00004 -0.00155 -0.00158 2.11322 A26 1.87211 0.00339 -0.00129 0.01089 0.00965 1.88176 A27 1.95978 0.00305 0.00243 0.01495 0.01721 1.97699 A28 1.89103 -0.00152 0.00077 0.00510 0.00554 1.89657 A29 2.02842 -0.00783 0.00436 -0.04531 -0.04092 1.98751 A30 1.84615 0.00095 -0.00640 -0.00258 -0.00895 1.83721 A31 1.85922 0.00202 -0.00042 0.01857 0.01779 1.87700 A32 1.75267 0.00352 -0.00458 0.01860 0.01402 1.76668 A33 1.97195 0.00945 0.00638 0.07455 0.06521 2.03716 A34 2.03211 -0.00136 0.01264 0.05325 0.04970 2.08181 A35 2.02981 -0.00284 0.01221 0.04605 0.04133 2.07113 A36 2.21060 -0.00645 0.00265 -0.02207 -0.02771 2.18289 A37 2.03379 0.00567 0.00262 0.02920 0.02330 2.05708 A38 2.03783 0.00092 -0.00473 0.00353 -0.01001 2.02782 A39 1.92949 -0.00239 -0.00035 -0.01818 -0.01850 1.91099 A40 1.93713 0.00066 0.00204 0.00804 0.00997 1.94710 A41 1.92310 0.00179 0.00099 0.01294 0.01384 1.93694 A42 1.90754 0.00038 -0.00209 -0.00248 -0.00456 1.90298 A43 1.90018 -0.00040 -0.00099 -0.00665 -0.00760 1.89258 A44 1.86494 0.00003 0.00038 0.00686 0.00701 1.87196 D1 3.14126 -0.00001 -0.00009 -0.00056 -0.00065 3.14060 D2 -1.06531 -0.00013 0.00008 -0.00154 -0.00146 -1.06676 D3 1.06454 0.00010 -0.00029 0.00028 -0.00001 1.06453 D4 0.00056 0.00005 0.00048 0.00218 0.00266 0.00322 D5 3.13736 0.00005 0.00066 0.00225 0.00291 3.14026 D6 -3.14062 -0.00004 0.00025 -0.00082 -0.00058 -3.14120 D7 0.00085 -0.00001 -0.00063 -0.00075 -0.00138 -0.00052 D8 0.00590 -0.00004 0.00006 -0.00087 -0.00081 0.00509 D9 -3.13582 -0.00001 -0.00081 -0.00079 -0.00161 -3.13742 D10 3.14058 0.00005 0.00012 0.00168 0.00181 -3.14080 D11 -0.00546 0.00004 0.00027 0.00140 0.00167 -0.00379 D12 -0.00554 0.00005 0.00029 0.00173 0.00202 -0.00352 D13 3.13160 0.00004 0.00044 0.00145 0.00188 3.13349 D14 0.00422 -0.00006 -0.00026 -0.00193 -0.00219 0.00203 D15 3.12919 0.00001 -0.00224 -0.00179 -0.00403 3.12515 D16 -3.13726 -0.00009 0.00060 -0.00200 -0.00140 -3.13866 D17 -0.01229 -0.00002 -0.00138 -0.00187 -0.00325 -0.01554 D18 -0.01411 0.00012 0.00012 0.00364 0.00376 -0.01035 D19 3.09434 0.00007 -0.00061 0.00220 0.00160 3.09594 D20 -3.13915 0.00006 0.00209 0.00355 0.00563 -3.13351 D21 -0.03069 0.00001 0.00136 0.00211 0.00347 -0.02722 D22 0.01444 -0.00010 0.00024 -0.00275 -0.00250 0.01193 D23 -3.11541 -0.00003 -0.00036 -0.00119 -0.00154 -3.11695 D24 -3.09390 -0.00005 0.00098 -0.00124 -0.00026 -3.09415 D25 0.05944 0.00003 0.00038 0.00032 0.00071 0.06014 D26 2.56728 0.00292 0.00047 0.04749 0.04798 2.61526 D27 -1.46690 -0.00243 0.00685 0.00777 0.01458 -1.45233 D28 0.58166 0.00086 0.00820 0.04258 0.05080 0.63246 D29 -0.60901 0.00291 -0.00033 0.04611 0.04580 -0.56321 D30 1.63999 -0.00244 0.00605 0.00639 0.01240 1.65239 D31 -2.59463 0.00086 0.00741 0.04119 0.04862 -2.54601 D32 -0.00492 0.00003 -0.00046 0.00014 -0.00032 -0.00524 D33 3.14124 0.00004 -0.00061 0.00042 -0.00019 3.14105 D34 3.12471 -0.00005 0.00014 -0.00143 -0.00128 3.12343 D35 -0.01231 -0.00003 -0.00001 -0.00115 -0.00116 -0.01347 D36 3.13001 0.00007 0.00274 -0.02304 -0.02025 3.10976 D37 0.92102 -0.00099 -0.00261 -0.01824 -0.02071 0.90031 D38 -1.13751 0.00035 -0.00020 -0.01342 -0.01380 -1.15131 D39 3.07983 -0.00116 0.00210 0.00731 0.00795 3.08778 D40 -0.78709 0.00415 0.03767 0.23823 0.27764 -0.50945 D41 -1.03893 -0.00028 0.00582 -0.00203 0.00224 -1.03669 D42 1.37735 0.00503 0.04140 0.22889 0.27192 1.64927 D43 1.01241 -0.00228 0.00009 -0.01890 -0.02059 0.99181 D44 -2.85451 0.00303 0.03566 0.21202 0.24909 -2.60541 D45 -0.11734 0.00068 -0.01065 -0.10732 -0.11550 -0.23284 D46 2.97522 0.00402 -0.03395 0.16320 0.12883 3.10405 D47 -2.53463 -0.00526 -0.04643 -0.34105 -0.38706 -2.92168 D48 0.55793 -0.00192 -0.06972 -0.07053 -0.14273 0.41520 D49 -2.85514 -0.00097 0.01828 -0.08766 -0.06996 -2.92510 D50 -0.73540 -0.00166 0.01678 -0.09772 -0.08161 -0.81701 D51 1.32684 -0.00008 0.01909 -0.07604 -0.05740 1.26943 D52 0.24240 0.00180 -0.00306 0.15452 0.15202 0.39441 D53 2.36214 0.00111 -0.00456 0.14446 0.14037 2.50251 D54 -1.85881 0.00269 -0.00225 0.16615 0.16457 -1.69424 Item Value Threshold Converged? Maximum Force 0.009446 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.309989 0.001800 NO RMS Displacement 0.066812 0.001200 NO Predicted change in Energy=-6.845872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018314 -0.012105 0.015278 2 8 0 -0.016193 -0.002016 1.424108 3 6 0 1.199041 0.005013 2.094993 4 6 0 2.443097 0.006454 1.469521 5 6 0 3.601467 0.013278 2.247065 6 6 0 3.559358 0.016360 3.638507 7 6 0 2.296238 0.025198 4.240595 8 6 0 1.130663 0.016569 3.485353 9 1 0 0.155692 0.023014 3.960372 10 1 0 2.242317 0.051198 5.321670 11 6 0 4.828542 -0.035315 4.458367 12 8 0 4.579732 0.679341 5.717413 13 1 0 5.431058 0.562228 6.172997 14 6 0 5.357512 -1.425698 4.644146 15 6 0 6.554428 -1.550099 5.328982 16 8 0 7.350078 -0.588263 5.596019 17 6 0 7.099462 -2.977820 5.580450 18 1 0 7.913253 -2.934380 6.307137 19 1 0 6.318124 -3.646232 5.958586 20 1 0 7.484662 -3.419144 4.654991 21 1 0 4.663489 -2.261777 4.651339 22 1 0 5.602896 0.547124 3.943803 23 1 0 4.567422 -0.001229 1.753241 24 1 0 2.531085 0.001534 0.390874 25 1 0 -1.020352 -0.017407 -0.316320 26 1 0 0.518095 0.877090 -0.387969 27 1 0 0.523262 -0.904034 -0.374993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409289 0.000000 3 C 2.391574 1.388139 0.000000 4 C 2.827497 2.459725 1.392441 0.000000 5 C 4.221434 3.710116 2.407248 1.395150 0.000000 6 C 5.066319 4.205766 2.820223 2.439393 1.392082 7 C 4.800379 3.644266 2.409950 2.775027 2.382840 8 C 3.644114 2.358889 1.392089 2.405445 2.763736 9 H 3.947641 2.542204 2.137414 3.381839 3.848231 10 H 5.753955 4.504963 3.391460 3.857638 3.361833 11 C 6.548273 5.716581 4.331332 3.824303 2.529413 12 O 7.334779 6.326077 5.000572 4.802351 3.666600 13 H 8.218587 7.248646 5.903438 5.599954 4.365970 14 C 7.206365 6.424346 5.083108 4.541268 3.301566 15 C 8.562807 7.798568 6.446490 5.849901 4.545584 16 O 9.232085 8.485898 7.102423 6.438954 5.062551 17 C 9.482050 8.761458 7.474000 6.891108 5.682789 18 H 10.509864 9.763137 8.453569 7.872334 6.615464 19 H 9.392412 8.600312 7.379970 6.964887 5.877723 20 H 9.427683 8.853146 7.601807 6.877450 5.714790 21 H 6.937705 6.117268 4.865763 4.494328 3.476248 22 H 6.850810 6.182603 4.806861 4.049534 2.677615 23 H 4.869807 4.595417 3.385679 2.143201 1.084962 24 H 2.540724 2.748857 2.162955 1.082240 2.142732 25 H 1.090327 2.009394 3.277292 3.896829 5.285178 26 H 1.096839 2.083726 2.718328 2.813167 4.146898 27 H 1.096733 2.083606 2.717328 2.813714 4.146323 6 7 8 9 10 6 C 0.000000 7 C 1.399307 0.000000 8 C 2.433519 1.388895 0.000000 9 H 3.418857 2.158812 1.084553 0.000000 10 H 2.137487 1.082731 2.146866 2.491572 0.000000 11 C 1.511843 2.542372 3.824102 4.699674 2.727882 12 O 2.408850 2.797006 4.161422 4.805216 2.452486 13 H 3.197636 3.721516 5.100448 5.745952 3.339758 14 C 2.514796 3.411649 4.614020 5.442908 3.513503 15 C 3.779146 4.668869 5.938909 6.729904 4.599838 16 O 4.308942 5.268283 6.595593 7.403255 5.154939 17 C 5.026788 5.821022 6.998739 7.735995 5.730076 18 H 5.897869 6.676868 7.916697 8.627471 6.484161 19 H 5.138885 5.710207 6.814891 7.445254 5.539752 20 H 5.314502 6.241391 7.317477 8.126792 6.322176 21 H 2.726691 3.317054 4.362481 5.100779 3.414860 22 H 2.133299 3.360726 4.526867 5.472385 3.665782 23 H 2.137927 3.368369 3.848615 4.933090 4.259407 24 H 3.406565 3.856950 3.396646 4.287688 4.939494 25 H 6.051078 5.636228 4.368151 4.435629 6.514342 26 H 5.118852 5.031016 4.014768 4.446217 6.021214 27 H 5.115973 5.030961 4.014812 4.448585 6.026573 11 12 13 14 15 11 C 0.000000 12 O 1.468957 0.000000 13 H 1.913123 0.972640 0.000000 14 C 1.499162 2.487576 2.508914 0.000000 15 C 2.455855 3.003449 2.536976 1.384589 0.000000 16 O 2.821018 3.048995 2.310664 2.361711 1.276516 17 C 3.882587 4.443267 3.958109 2.513989 1.548769 18 H 4.619304 4.951678 4.290170 3.401981 2.172424 19 H 4.184285 4.668057 4.306275 2.753417 2.201367 20 H 4.306267 5.134680 4.730006 2.915255 2.193839 21 H 2.240896 3.129489 3.298426 1.086622 2.131041 22 H 1.097103 2.051838 2.235859 2.107776 2.687467 23 H 2.717913 4.022187 4.538457 3.318235 4.374141 24 H 4.671634 5.747034 6.492855 5.302452 6.555895 25 H 7.550333 8.261498 9.168856 8.201625 9.570574 26 H 6.549764 7.335645 8.202599 7.351528 8.660952 27 H 6.530810 7.488621 8.313397 6.988122 8.326325 16 17 18 19 20 16 O 0.000000 17 C 2.402713 0.000000 18 H 2.515377 1.091887 0.000000 19 H 3.247701 1.095561 1.781196 0.000000 20 H 2.986224 1.095272 1.774337 1.764013 0.000000 21 H 3.303154 2.703688 3.708777 2.522583 3.049348 22 H 2.659241 4.164559 4.800413 4.706925 4.447259 23 H 4.780661 5.469812 6.366783 5.834032 5.349073 24 H 7.117870 7.528500 8.519946 7.658151 7.377103 25 H 10.263806 10.462664 11.497314 10.314846 10.422140 26 H 9.199530 9.684872 10.678956 9.714913 9.613642 27 H 9.075136 9.111218 10.167848 9.011897 8.949167 21 22 23 24 25 21 H 0.000000 22 H 3.045163 0.000000 23 H 3.676721 2.484241 0.000000 24 H 5.274589 4.728318 2.450045 0.000000 25 H 7.875334 7.895236 5.958739 3.621214 0.000000 26 H 7.240953 6.687924 4.664041 2.329232 1.781033 27 H 6.651989 6.823528 4.658290 2.331943 1.781094 26 27 26 H 0.000000 27 H 1.781179 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.964765 -0.975396 -0.109158 2 8 0 -4.194026 0.027321 0.512627 3 6 0 -2.842333 0.082170 0.201422 4 6 0 -2.202909 -0.782319 -0.683274 5 6 0 -0.836068 -0.633485 -0.919998 6 6 0 -0.079928 0.355304 -0.296748 7 6 0 -0.749877 1.216461 0.579402 8 6 0 -2.109461 1.084560 0.830725 9 1 0 -2.620665 1.756215 1.511757 10 1 0 -0.183934 2.006797 1.056251 11 6 0 1.410927 0.458879 -0.525428 12 8 0 1.788528 1.872468 -0.394969 13 1 0 2.750937 1.824312 -0.527167 14 6 0 2.209200 -0.465182 0.344261 15 6 0 3.579659 -0.476682 0.147291 16 8 0 4.181169 0.039072 -0.853547 17 6 0 4.435338 -1.383780 1.065808 18 1 0 5.490590 -1.128896 0.948782 19 1 0 4.154858 -1.269628 2.118687 20 1 0 4.303306 -2.439831 0.807072 21 1 0 1.820360 -0.745439 1.319457 22 1 0 1.624996 0.197888 -1.569312 23 1 0 -0.341195 -1.320231 -1.598689 24 1 0 -2.744313 -1.569470 -1.191722 25 1 0 -5.982838 -0.852854 0.261414 26 1 0 -4.966563 -0.871730 -1.201086 27 1 0 -4.609608 -1.981207 0.145852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468677 0.2706384 0.2585299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 838.9153588873 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.97D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.33D-07 NBFU= 455 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999951 -0.009825 0.000787 -0.000761 Ang= -1.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.883199231 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0041 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 -0.000074874 -0.000032515 -0.001338511 2 8 0.002563430 0.000123423 0.001771930 3 6 -0.002358515 -0.000026430 -0.001591270 4 6 -0.000274283 -0.000093606 -0.000371969 5 6 0.001688753 -0.000887213 0.000919390 6 6 -0.001261381 -0.000733719 0.001129219 7 6 0.000798181 0.000407600 0.000939946 8 6 0.000081177 0.000257063 0.000348732 9 1 0.000200724 -0.000003303 -0.000145860 10 1 0.000130343 -0.000198300 -0.000204479 11 6 -0.000336934 -0.000942037 -0.004060136 12 8 0.003965112 -0.001826664 -0.000494464 13 1 -0.002414363 0.000313412 -0.000387095 14 6 -0.009319366 0.003259372 0.014080930 15 6 0.019676084 -0.005177619 -0.018068150 16 8 -0.006444742 0.000162331 0.007283828 17 6 -0.005391321 0.001489911 0.004073006 18 1 -0.000305615 0.000532559 0.000343371 19 1 0.000105553 -0.000821645 -0.000168754 20 1 0.000482775 0.001943951 0.000024340 21 1 -0.000612763 0.000866576 -0.003335098 22 1 -0.000545278 0.001136197 -0.001495122 23 1 -0.000074470 0.000246126 -0.000081225 24 1 -0.000151005 0.000018072 0.000171448 25 1 0.000125551 -0.000005705 0.000141388 26 1 -0.000135595 -0.000020269 0.000259741 27 1 -0.000117177 0.000012430 0.000254866 ------------------------------------------------------------------- Cartesian Forces: Max 0.019676084 RMS 0.003964209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006672270 RMS 0.001440896 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.24D-03 DEPred=-6.85D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 7.24D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00570 0.00611 0.00721 0.00964 Eigenvalues --- 0.01438 0.01470 0.01522 0.02140 0.02148 Eigenvalues --- 0.02148 0.02168 0.02175 0.02196 0.02203 Eigenvalues --- 0.02211 0.02237 0.03548 0.05240 0.05985 Eigenvalues --- 0.07068 0.07315 0.08555 0.09976 0.10576 Eigenvalues --- 0.14809 0.15643 0.15872 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16210 0.18116 0.20289 0.21328 Eigenvalues --- 0.22002 0.23010 0.23155 0.23859 0.24617 Eigenvalues --- 0.24990 0.24996 0.25005 0.26041 0.29416 Eigenvalues --- 0.31143 0.31471 0.33800 0.33909 0.34290 Eigenvalues --- 0.34305 0.34310 0.34479 0.34989 0.35046 Eigenvalues --- 0.35339 0.35626 0.35703 0.35881 0.41243 Eigenvalues --- 0.42374 0.42561 0.42606 0.46107 0.46468 Eigenvalues --- 0.47048 0.47907 0.51506 0.53679 0.87133 RFO step: Lambda=-5.34805940D-03 EMin= 2.55245932D-03 Quartic linear search produced a step of -0.20297. Iteration 1 RMS(Cart)= 0.07723292 RMS(Int)= 0.00655043 Iteration 2 RMS(Cart)= 0.00866639 RMS(Int)= 0.00070428 Iteration 3 RMS(Cart)= 0.00010073 RMS(Int)= 0.00070084 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00070084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66317 0.00068 0.00000 0.00133 0.00133 2.66450 R2 2.06042 -0.00016 0.00007 -0.00047 -0.00040 2.06002 R3 2.07273 -0.00017 -0.00003 -0.00038 -0.00041 2.07231 R4 2.07252 -0.00015 -0.00007 -0.00030 -0.00036 2.07216 R5 2.62320 -0.00260 -0.00010 -0.00410 -0.00420 2.61901 R6 2.63133 0.00000 0.00008 0.00013 0.00021 2.63154 R7 2.63067 0.00057 0.00024 0.00097 0.00121 2.63188 R8 2.63645 0.00041 0.00063 -0.00002 0.00061 2.63706 R9 2.04514 -0.00018 0.00024 -0.00085 -0.00062 2.04452 R10 2.63065 -0.00066 -0.00042 -0.00128 -0.00170 2.62895 R11 2.05028 -0.00003 -0.00026 0.00019 -0.00007 2.05021 R12 2.64431 -0.00091 0.00002 -0.00284 -0.00282 2.64149 R13 2.85697 -0.00219 0.00040 -0.01050 -0.01010 2.84687 R14 2.62463 -0.00002 0.00045 -0.00036 0.00009 2.62472 R15 2.04607 -0.00022 -0.00011 -0.00032 -0.00043 2.04563 R16 2.04951 -0.00024 0.00024 -0.00112 -0.00088 2.04862 R17 2.77593 -0.00175 -0.00143 -0.00020 -0.00164 2.77429 R18 2.83301 -0.00221 0.00232 -0.01910 -0.01678 2.81622 R19 2.07322 0.00092 0.00057 0.00236 0.00293 2.07615 R20 1.83802 -0.00233 -0.00068 -0.00191 -0.00260 1.83542 R21 2.61649 0.00397 0.00177 0.02722 0.02898 2.64548 R22 2.05342 -0.00030 0.00265 -0.00753 -0.00488 2.04854 R23 2.41227 -0.00237 -0.00286 0.00634 0.00349 2.41575 R24 2.92675 -0.00400 -0.00235 -0.01032 -0.01267 2.91408 R25 2.06337 0.00002 0.00134 -0.00239 -0.00105 2.06231 R26 2.07031 0.00037 0.00035 -0.00188 -0.00154 2.06877 R27 2.06976 -0.00063 -0.00115 0.00255 0.00140 2.07116 A1 1.85536 -0.00008 -0.00027 0.00005 -0.00023 1.85513 A2 1.95291 -0.00022 -0.00044 -0.00076 -0.00121 1.95170 A3 1.95285 -0.00022 -0.00048 -0.00076 -0.00124 1.95161 A4 1.90307 0.00011 0.00048 -0.00000 0.00047 1.90355 A5 1.90331 0.00011 0.00047 -0.00001 0.00046 1.90377 A6 1.89514 0.00031 0.00029 0.00147 0.00176 1.89690 A7 2.05075 0.00047 -0.00027 0.00205 0.00177 2.05252 A8 2.17131 -0.00003 0.00032 -0.00109 -0.00077 2.17053 A9 2.02610 -0.00000 0.00076 -0.00093 -0.00017 2.02593 A10 2.08577 0.00003 -0.00107 0.00202 0.00094 2.08671 A11 2.08457 -0.00017 0.00059 -0.00129 -0.00070 2.08387 A12 2.11804 -0.00005 -0.00063 0.00023 -0.00039 2.11764 A13 2.08058 0.00023 0.00004 0.00106 0.00110 2.08168 A14 2.13171 -0.00053 0.00040 -0.00325 -0.00285 2.12886 A15 2.07771 0.00016 0.00010 0.00091 0.00100 2.07871 A16 2.07362 0.00037 -0.00049 0.00239 0.00189 2.07551 A17 2.04586 0.00124 -0.00085 0.00676 0.00591 2.05177 A18 2.11364 -0.00116 0.00077 -0.00507 -0.00430 2.10934 A19 2.12313 -0.00008 0.00009 -0.00161 -0.00152 2.12161 A20 2.12178 -0.00065 0.00058 -0.00428 -0.00370 2.11807 A21 2.06545 0.00020 -0.00057 0.00152 0.00095 2.06640 A22 2.09589 0.00045 -0.00001 0.00276 0.00275 2.09864 A23 2.09662 0.00008 0.00035 0.00008 0.00043 2.09705 A24 2.07333 -0.00008 -0.00067 0.00044 -0.00023 2.07310 A25 2.11322 0.00001 0.00032 -0.00052 -0.00020 2.11303 A26 1.88176 0.00085 -0.00196 0.00354 0.00147 1.88323 A27 1.97699 -0.00074 -0.00349 0.00334 -0.00019 1.97679 A28 1.89657 -0.00029 -0.00112 -0.00099 -0.00208 1.89449 A29 1.98751 -0.00090 0.00830 -0.02637 -0.01807 1.96944 A30 1.83721 0.00002 0.00182 0.00658 0.00844 1.84565 A31 1.87700 0.00111 -0.00361 0.01503 0.01153 1.88854 A32 1.76668 0.00128 -0.00284 0.00571 0.00287 1.76955 A33 2.03716 0.00219 -0.01324 0.02569 0.00989 2.04704 A34 2.08181 -0.00161 -0.01009 0.02839 0.01548 2.09729 A35 2.07113 0.00048 -0.00839 0.04602 0.03523 2.10637 A36 2.18289 -0.00154 0.00562 0.00188 0.00397 2.18687 A37 2.05708 0.00071 -0.00473 0.01501 0.00675 2.06384 A38 2.02782 0.00197 0.00203 0.00616 0.00466 2.03248 A39 1.91099 -0.00084 0.00376 -0.01533 -0.01160 1.89939 A40 1.94710 0.00177 -0.00202 0.00601 0.00401 1.95111 A41 1.93694 -0.00233 -0.00281 0.00137 -0.00145 1.93549 A42 1.90298 -0.00003 0.00093 0.00356 0.00449 1.90746 A43 1.89258 0.00074 0.00154 -0.00309 -0.00160 1.89098 A44 1.87196 0.00072 -0.00142 0.00779 0.00640 1.87835 D1 3.14060 -0.00001 0.00013 -0.00083 -0.00069 3.13991 D2 -1.06676 -0.00005 0.00030 -0.00123 -0.00093 -1.06770 D3 1.06453 0.00003 0.00000 -0.00043 -0.00042 1.06411 D4 0.00322 0.00004 -0.00054 0.00256 0.00203 0.00525 D5 3.14026 0.00004 -0.00059 0.00275 0.00216 -3.14076 D6 -3.14120 -0.00006 0.00012 -0.00098 -0.00087 3.14112 D7 -0.00052 0.00003 0.00028 0.00005 0.00033 -0.00019 D8 0.00509 -0.00006 0.00016 -0.00117 -0.00101 0.00409 D9 -3.13742 0.00003 0.00033 -0.00014 0.00019 -3.13723 D10 -3.14080 -0.00001 -0.00037 0.00014 -0.00023 -3.14103 D11 -0.00379 0.00005 -0.00034 0.00191 0.00157 -0.00222 D12 -0.00352 -0.00001 -0.00041 0.00031 -0.00010 -0.00362 D13 3.13349 0.00005 -0.00038 0.00208 0.00169 3.13518 D14 0.00203 0.00002 0.00044 -0.00072 -0.00028 0.00176 D15 3.12515 0.00019 0.00082 0.00221 0.00304 3.12819 D16 -3.13866 -0.00007 0.00028 -0.00174 -0.00145 -3.14011 D17 -0.01554 0.00010 0.00066 0.00120 0.00186 -0.01368 D18 -0.01035 0.00007 -0.00076 0.00330 0.00254 -0.00781 D19 3.09594 0.00011 -0.00032 0.00567 0.00534 3.10128 D20 -3.13351 -0.00009 -0.00114 0.00038 -0.00076 -3.13427 D21 -0.02722 -0.00006 -0.00070 0.00275 0.00205 -0.02518 D22 0.01193 -0.00014 0.00051 -0.00418 -0.00367 0.00826 D23 -3.11695 -0.00011 0.00031 -0.00372 -0.00341 -3.12036 D24 -3.09415 -0.00016 0.00005 -0.00648 -0.00644 -3.10059 D25 0.06014 -0.00012 -0.00014 -0.00603 -0.00618 0.05397 D26 2.61526 0.00074 -0.00974 0.05027 0.04055 2.65581 D27 -1.45233 -0.00031 -0.00296 0.02095 0.01800 -1.43433 D28 0.63246 0.00042 -0.01031 0.04128 0.03097 0.66343 D29 -0.56321 0.00080 -0.00930 0.05291 0.04361 -0.51959 D30 1.65239 -0.00025 -0.00252 0.02359 0.02107 1.67345 D31 -2.54601 0.00049 -0.00987 0.04392 0.03404 -2.51197 D32 -0.00524 0.00012 0.00006 0.00248 0.00254 -0.00270 D33 3.14105 0.00006 0.00004 0.00067 0.00070 -3.14144 D34 3.12343 0.00008 0.00026 0.00201 0.00226 3.12569 D35 -0.01347 0.00003 0.00023 0.00019 0.00042 -0.01305 D36 3.10976 -0.00058 0.00411 -0.06085 -0.05674 3.05302 D37 0.90031 0.00038 0.00420 -0.04881 -0.04468 0.85563 D38 -1.15131 -0.00051 0.00280 -0.05714 -0.05428 -1.20558 D39 3.08778 -0.00014 -0.00161 0.01869 0.01735 3.10513 D40 -0.50945 0.00244 -0.05635 0.26057 0.20383 -0.30562 D41 -1.03669 -0.00032 -0.00045 0.00483 0.00475 -1.03194 D42 1.64927 0.00226 -0.05519 0.24671 0.19123 1.84050 D43 0.99181 -0.00008 0.00418 0.00766 0.01217 1.00399 D44 -2.60541 0.00250 -0.05056 0.24953 0.19865 -2.40676 D45 -0.23284 0.00667 0.02344 0.21584 0.23987 0.00704 D46 3.10405 -0.00075 -0.02615 0.07028 0.04516 -3.13398 D47 -2.92168 0.00468 0.07856 -0.01978 0.05776 -2.86393 D48 0.41520 -0.00274 0.02897 -0.16534 -0.13696 0.27824 D49 -2.92510 0.00326 0.01420 0.11774 0.13213 -2.79297 D50 -0.81701 0.00381 0.01656 0.11582 0.13255 -0.68446 D51 1.26943 0.00434 0.01165 0.13058 0.14236 1.41179 D52 0.39441 -0.00311 -0.03085 -0.01428 -0.04527 0.34914 D53 2.50251 -0.00256 -0.02849 -0.01621 -0.04485 2.45766 D54 -1.69424 -0.00204 -0.03340 -0.00144 -0.03504 -1.72928 Item Value Threshold Converged? Maximum Force 0.006672 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.453917 0.001800 NO RMS Displacement 0.081887 0.001200 NO Predicted change in Energy=-3.877849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007304 -0.028734 0.030749 2 8 0 -0.016803 0.021814 1.439631 3 6 0 1.199956 0.019392 2.103155 4 6 0 2.439941 -0.023508 1.470860 5 6 0 3.602713 -0.021001 2.242413 6 6 0 3.564407 0.021174 3.632427 7 6 0 2.308245 0.071283 4.243520 8 6 0 1.139112 0.069028 3.493668 9 1 0 0.167300 0.108163 3.972511 10 1 0 2.263038 0.124682 5.323759 11 6 0 4.833734 -0.029205 4.442245 12 8 0 4.590206 0.674920 5.707233 13 1 0 5.423599 0.514488 6.179538 14 6 0 5.350830 -1.412758 4.640562 15 6 0 6.552757 -1.553974 5.344283 16 8 0 7.237955 -0.593397 5.836221 17 6 0 7.113404 -2.975198 5.553474 18 1 0 7.817899 -2.956766 6.386749 19 1 0 6.319367 -3.697917 5.767143 20 1 0 7.645200 -3.321110 4.659729 21 1 0 4.701616 -2.265490 4.477746 22 1 0 5.604744 0.553829 3.920086 23 1 0 4.565937 -0.067227 1.745292 24 1 0 2.520677 -0.058527 0.392531 25 1 0 -1.033457 -0.019785 -0.293419 26 1 0 0.523954 0.837605 -0.399492 27 1 0 0.489110 -0.942899 -0.336088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409995 0.000000 3 C 2.391569 1.385919 0.000000 4 C 2.826954 2.457360 1.392552 0.000000 5 C 4.221195 3.707720 2.407129 1.395471 0.000000 6 C 5.062367 4.199216 2.815903 2.436964 1.391181 7 C 4.801226 3.642813 2.410842 2.777404 2.385077 8 C 3.644497 2.357421 1.392728 2.406756 2.764611 9 H 3.947382 2.541029 2.137463 3.382380 3.848634 10 H 5.755678 4.504964 3.393158 3.859804 3.363131 11 C 6.538786 5.704910 4.321810 3.815679 2.520860 12 O 7.329433 6.313755 4.991281 4.801906 3.669390 13 H 8.212122 7.232386 5.890771 5.600295 4.370735 14 C 7.191604 6.412132 5.071415 4.522201 3.277807 15 C 8.567553 7.803111 6.452355 5.853289 4.546907 16 O 9.290030 8.505292 7.125217 6.511689 5.143741 17 C 9.469889 8.760458 7.472693 6.871788 5.658211 18 H 10.487016 9.732855 8.426379 7.854451 6.600153 19 H 9.285001 8.527062 7.311058 6.856331 5.772663 20 H 9.518647 8.958262 7.696506 6.938140 5.751159 21 H 6.842180 6.060146 4.808430 4.379843 3.352914 22 H 6.840882 6.167454 4.794687 4.043267 2.674536 23 H 4.870551 4.593785 3.386059 2.144081 1.084927 24 H 2.539453 2.746212 2.162548 1.081914 2.143426 25 H 1.090114 2.009672 3.276162 3.895791 5.284366 26 H 1.096621 2.083340 2.718399 2.812603 4.146761 27 H 1.096541 2.083218 2.716839 2.813553 4.146455 6 7 8 9 10 6 C 0.000000 7 C 1.397816 0.000000 8 C 2.429733 1.388940 0.000000 9 H 3.415196 2.158345 1.084085 0.000000 10 H 2.136559 1.082503 2.148380 2.493645 0.000000 11 C 1.506497 2.535287 3.815714 4.692028 2.721990 12 O 2.405092 2.777441 4.144517 4.784618 2.421885 13 H 3.191822 3.694594 5.076333 5.715308 3.297492 14 C 2.502759 3.408422 4.609732 5.443205 3.516382 15 C 3.787054 4.676433 5.946971 6.739327 4.606517 16 O 4.327742 5.223077 6.566753 7.345731 5.052529 17 C 5.026335 5.838371 7.014433 7.762404 5.760909 18 H 5.877636 6.642198 7.882356 8.588015 6.440633 19 H 5.096906 5.711164 6.796587 7.453514 5.591302 20 H 5.373926 6.337558 7.428453 8.255373 6.425114 21 H 2.690101 3.353147 4.371478 5.142910 3.517858 22 H 2.128249 3.347292 4.512065 5.455930 3.649859 23 H 2.138260 3.370089 3.849482 4.933485 4.259766 24 H 3.404798 3.859027 3.397359 4.287473 4.941351 25 H 6.046015 5.635520 4.366918 4.433548 6.514633 26 H 5.115397 5.032743 4.015697 4.446762 6.023975 27 H 5.112338 5.030967 4.014167 4.446607 6.026642 11 12 13 14 15 11 C 0.000000 12 O 1.468092 0.000000 13 H 1.913565 0.971264 0.000000 14 C 1.490280 2.464698 2.467391 0.000000 15 C 2.468529 2.991874 2.500237 1.399927 0.000000 16 O 2.835800 2.938680 2.153407 2.379536 1.278361 17 C 3.887236 4.439992 3.927506 2.526122 1.542065 18 H 4.610526 4.906005 4.221992 3.394048 2.157578 19 H 4.173956 4.702690 4.326294 2.725656 2.197674 20 H 4.334545 5.137948 4.685845 2.984344 2.187422 21 H 2.240466 3.189054 3.338508 1.084040 2.164225 22 H 1.098652 2.058603 2.267043 2.109744 2.714756 23 H 2.710483 4.030924 4.553736 3.287719 4.371569 24 H 4.663825 5.750387 6.499596 5.281048 6.558497 25 H 7.539929 8.253243 9.158504 8.188020 9.575389 26 H 6.539723 7.338457 8.209419 7.332462 8.663548 27 H 6.522504 7.480512 8.302201 6.973101 8.331138 16 17 18 19 20 16 O 0.000000 17 C 2.401757 0.000000 18 H 2.494981 1.091330 0.000000 19 H 3.238305 1.094747 1.782923 0.000000 20 H 2.998400 1.096013 1.773463 1.768101 0.000000 21 H 3.327817 2.734519 3.719325 2.516249 3.132433 22 H 2.766781 4.171096 4.827707 4.690378 4.441361 23 H 4.914492 5.426614 6.361432 5.694885 5.344489 24 H 7.223057 7.499029 8.508290 7.520748 7.423891 25 H 10.311051 10.454280 11.471574 10.213867 10.523854 26 H 9.274140 9.664167 10.660767 9.601310 9.674852 27 H 9.152402 9.093869 10.147086 8.878707 9.045645 21 22 23 24 25 21 H 0.000000 22 H 3.012505 0.000000 23 H 3.509569 2.488888 0.000000 24 H 5.129928 4.725473 2.452167 0.000000 25 H 7.790909 7.883424 5.959178 3.619931 0.000000 26 H 7.132286 6.674856 4.664380 2.327500 1.780982 27 H 6.532033 6.820918 4.660414 2.332438 1.781059 26 27 26 H 0.000000 27 H 1.781973 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.970542 -0.960475 -0.102039 2 8 0 -4.192242 0.042559 0.511360 3 6 0 -2.842627 0.088616 0.199607 4 6 0 -2.209178 -0.784310 -0.681271 5 6 0 -0.841609 -0.643283 -0.920446 6 6 0 -0.083806 0.346154 -0.302277 7 6 0 -0.743682 1.214678 0.571861 8 6 0 -2.103931 1.090756 0.823895 9 1 0 -2.611023 1.767068 1.502644 10 1 0 -0.171050 2.002164 1.044906 11 6 0 1.400786 0.443423 -0.539040 12 8 0 1.795299 1.846175 -0.360322 13 1 0 2.760666 1.786691 -0.449103 14 6 0 2.194210 -0.492856 0.306417 15 6 0 3.581933 -0.504629 0.122348 16 8 0 4.223387 0.227399 -0.706433 17 6 0 4.423565 -1.472483 0.978431 18 1 0 5.458474 -1.126229 0.986842 19 1 0 4.053674 -1.531753 2.007090 20 1 0 4.401943 -2.484920 0.559207 21 1 0 1.749106 -0.942010 1.186920 22 1 0 1.602634 0.208892 -1.593216 23 1 0 -0.350456 -1.333826 -1.597931 24 1 0 -2.755983 -1.570383 -1.184888 25 1 0 -5.986817 -0.829191 0.269843 26 1 0 -4.973460 -0.863302 -1.194342 27 1 0 -4.619979 -1.965815 0.160259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779067 0.2711921 0.2575123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 839.7378120147 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.95D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.22D-07 NBFU= 455 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014940 0.000387 0.000486 Ang= -1.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.886418951 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0041 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 0.000011325 -0.000041084 -0.000643115 2 8 0.001145315 0.000098421 0.000855599 3 6 -0.001407597 -0.000004862 -0.000853589 4 6 -0.000141137 -0.000159700 -0.000131852 5 6 0.000417073 -0.000617449 0.000233467 6 6 -0.001289614 -0.000331742 -0.000070802 7 6 -0.000378746 0.000394819 0.000220449 8 6 0.000260530 0.000069936 -0.000034527 9 1 -0.000121201 0.000025690 -0.000062528 10 1 0.000312928 -0.000157877 -0.000269684 11 6 -0.000785616 0.001937501 0.003083865 12 8 0.000345965 0.000080420 -0.003224338 13 1 0.001712494 -0.000568127 0.000536445 14 6 0.011362487 -0.001560476 0.010136775 15 6 -0.006351272 -0.002853745 -0.002559229 16 8 -0.003984525 -0.000607507 -0.004088457 17 6 -0.002010282 0.001835006 -0.000677945 18 1 -0.000037940 -0.000343888 0.000585535 19 1 -0.000023313 -0.000294405 -0.000642910 20 1 0.000477612 0.000676273 0.000464493 21 1 0.001191702 0.000048647 -0.002450409 22 1 -0.000496402 0.002106512 -0.000661637 23 1 -0.000034604 0.000258770 -0.000015125 24 1 -0.000107620 0.000001798 -0.000056262 25 1 0.000027936 -0.000000158 0.000112744 26 1 -0.000059521 -0.000020794 0.000105312 27 1 -0.000035978 0.000028020 0.000107725 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362487 RMS 0.002168541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013560871 RMS 0.001550735 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.22D-03 DEPred=-3.88D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4270D+00 1.5849D+00 Trust test= 8.30D-01 RLast= 5.28D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00560 0.00606 0.00705 0.00980 Eigenvalues --- 0.01438 0.01464 0.01525 0.02140 0.02148 Eigenvalues --- 0.02148 0.02168 0.02175 0.02196 0.02203 Eigenvalues --- 0.02211 0.02237 0.03629 0.05340 0.06046 Eigenvalues --- 0.07043 0.07370 0.08551 0.09987 0.10583 Eigenvalues --- 0.15518 0.15758 0.15891 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16045 0.16133 0.18072 0.20092 0.21905 Eigenvalues --- 0.22035 0.23020 0.23214 0.23823 0.24620 Eigenvalues --- 0.24990 0.25001 0.25013 0.26771 0.30691 Eigenvalues --- 0.31208 0.33531 0.33874 0.33954 0.34292 Eigenvalues --- 0.34297 0.34312 0.34487 0.34989 0.35048 Eigenvalues --- 0.35339 0.35627 0.35703 0.35881 0.41703 Eigenvalues --- 0.42392 0.42564 0.42641 0.46114 0.46464 Eigenvalues --- 0.47049 0.47907 0.51397 0.53937 0.87382 RFO step: Lambda=-2.68305803D-03 EMin= 2.31900196D-03 Quartic linear search produced a step of 0.09453. Iteration 1 RMS(Cart)= 0.11159004 RMS(Int)= 0.01402981 Iteration 2 RMS(Cart)= 0.02074762 RMS(Int)= 0.00041335 Iteration 3 RMS(Cart)= 0.00049278 RMS(Int)= 0.00023816 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66450 0.00032 0.00013 -0.00005 0.00008 2.66458 R2 2.06002 -0.00006 -0.00004 0.00001 -0.00003 2.05999 R3 2.07231 -0.00008 -0.00004 -0.00009 -0.00013 2.07219 R4 2.07216 -0.00008 -0.00003 -0.00008 -0.00012 2.07204 R5 2.61901 -0.00121 -0.00040 -0.00088 -0.00127 2.61773 R6 2.63154 0.00001 0.00002 0.00001 0.00003 2.63157 R7 2.63188 0.00016 0.00011 0.00011 0.00022 2.63210 R8 2.63706 0.00047 0.00006 0.00144 0.00150 2.63856 R9 2.04452 0.00005 -0.00006 0.00016 0.00010 2.04463 R10 2.62895 0.00013 -0.00016 -0.00005 -0.00021 2.62874 R11 2.05021 -0.00003 -0.00001 -0.00026 -0.00026 2.04995 R12 2.64149 0.00001 -0.00027 -0.00077 -0.00104 2.64045 R13 2.84687 0.00143 -0.00096 0.00134 0.00039 2.84725 R14 2.62472 0.00022 0.00001 0.00119 0.00120 2.62591 R15 2.04563 -0.00029 -0.00004 -0.00093 -0.00097 2.04466 R16 2.04862 0.00008 -0.00008 0.00019 0.00011 2.04873 R17 2.77429 -0.00289 -0.00015 -0.00201 -0.00216 2.77213 R18 2.81622 0.00320 -0.00159 0.00139 -0.00020 2.81602 R19 2.07615 0.00108 0.00028 0.00412 0.00440 2.08055 R20 1.83542 0.00182 -0.00025 0.00285 0.00261 1.83803 R21 2.64548 -0.01356 0.00274 -0.04997 -0.04723 2.59825 R22 2.04854 -0.00038 -0.00046 -0.00328 -0.00374 2.04480 R23 2.41575 -0.00417 0.00033 0.00366 0.00399 2.41974 R24 2.91408 -0.00234 -0.00120 -0.00753 -0.00873 2.90535 R25 2.06231 0.00042 -0.00010 0.00163 0.00153 2.06385 R26 2.06877 0.00009 -0.00015 0.00011 -0.00004 2.06874 R27 2.07116 -0.00036 0.00013 -0.00076 -0.00062 2.07054 A1 1.85513 -0.00012 -0.00002 -0.00058 -0.00060 1.85453 A2 1.95170 -0.00007 -0.00011 -0.00035 -0.00047 1.95123 A3 1.95161 -0.00008 -0.00012 -0.00047 -0.00058 1.95103 A4 1.90355 0.00007 0.00004 0.00037 0.00041 1.90396 A5 1.90377 0.00008 0.00004 0.00044 0.00048 1.90425 A6 1.89690 0.00012 0.00017 0.00061 0.00077 1.89767 A7 2.05252 0.00023 0.00017 0.00048 0.00064 2.05317 A8 2.17053 0.00014 -0.00007 0.00013 0.00006 2.17060 A9 2.02593 0.00004 -0.00002 0.00054 0.00053 2.02646 A10 2.08671 -0.00018 0.00009 -0.00068 -0.00059 2.08612 A11 2.08387 0.00001 -0.00007 0.00002 -0.00005 2.08382 A12 2.11764 -0.00012 -0.00004 -0.00087 -0.00091 2.11673 A13 2.08168 0.00011 0.00010 0.00086 0.00096 2.08263 A14 2.12886 0.00009 -0.00027 0.00014 -0.00013 2.12873 A15 2.07871 -0.00007 0.00009 0.00047 0.00056 2.07927 A16 2.07551 -0.00002 0.00018 -0.00055 -0.00038 2.07514 A17 2.05177 -0.00012 0.00056 0.00013 0.00068 2.05245 A18 2.10934 -0.00039 -0.00041 -0.00218 -0.00259 2.10675 A19 2.12161 0.00051 -0.00014 0.00207 0.00193 2.12353 A20 2.11807 0.00001 -0.00035 -0.00036 -0.00071 2.11736 A21 2.06640 -0.00032 0.00009 -0.00269 -0.00260 2.06380 A22 2.09864 0.00031 0.00026 0.00306 0.00332 2.10196 A23 2.09705 0.00019 0.00004 0.00078 0.00082 2.09787 A24 2.07310 -0.00021 -0.00002 -0.00110 -0.00112 2.07199 A25 2.11303 0.00002 -0.00002 0.00032 0.00030 2.11333 A26 1.88323 0.00138 0.00014 0.00514 0.00528 1.88851 A27 1.97679 -0.00131 -0.00002 -0.00258 -0.00261 1.97418 A28 1.89449 -0.00034 -0.00020 -0.00469 -0.00490 1.88959 A29 1.96944 0.00012 -0.00171 0.00175 0.00004 1.96948 A30 1.84565 -0.00131 0.00080 -0.01490 -0.01409 1.83156 A31 1.88854 0.00143 0.00109 0.01402 0.01512 1.90366 A32 1.76955 -0.00085 0.00027 -0.01024 -0.00997 1.75958 A33 2.04704 0.00057 0.00093 -0.00199 -0.00245 2.04459 A34 2.09729 -0.00011 0.00146 0.00501 0.00502 2.10231 A35 2.10637 -0.00034 0.00333 0.01154 0.01350 2.11986 A36 2.18687 -0.00523 0.00038 -0.01567 -0.01583 2.17104 A37 2.06384 0.00155 0.00064 0.00643 0.00653 2.07037 A38 2.03248 0.00367 0.00044 0.00923 0.00913 2.04161 A39 1.89939 0.00040 -0.00110 -0.00083 -0.00194 1.89745 A40 1.95111 0.00031 0.00038 0.00363 0.00401 1.95512 A41 1.93549 -0.00058 -0.00014 -0.00338 -0.00353 1.93196 A42 1.90746 -0.00013 0.00042 0.00099 0.00142 1.90888 A43 1.89098 -0.00013 -0.00015 -0.00288 -0.00305 1.88793 A44 1.87835 0.00011 0.00060 0.00234 0.00294 1.88130 D1 3.13991 -0.00001 -0.00007 -0.00105 -0.00111 3.13879 D2 -1.06770 -0.00004 -0.00009 -0.00116 -0.00124 -1.06894 D3 1.06411 0.00001 -0.00004 -0.00096 -0.00100 1.06310 D4 0.00525 0.00003 0.00019 0.00189 0.00208 0.00733 D5 -3.14076 0.00001 0.00020 0.00152 0.00172 -3.13904 D6 3.14112 -0.00007 -0.00008 -0.00276 -0.00284 3.13828 D7 -0.00019 0.00002 0.00003 0.00062 0.00065 0.00045 D8 0.00409 -0.00005 -0.00010 -0.00238 -0.00247 0.00162 D9 -3.13723 0.00003 0.00002 0.00100 0.00102 -3.13621 D10 -3.14103 0.00001 -0.00002 0.00035 0.00033 -3.14070 D11 -0.00222 0.00003 0.00015 0.00178 0.00193 -0.00030 D12 -0.00362 -0.00000 -0.00001 -0.00000 -0.00001 -0.00364 D13 3.13518 0.00002 0.00016 0.00143 0.00159 3.13677 D14 0.00176 0.00005 -0.00003 0.00187 0.00185 0.00361 D15 3.12819 0.00017 0.00029 0.00666 0.00695 3.13514 D16 -3.14011 -0.00003 -0.00014 -0.00143 -0.00157 3.14151 D17 -0.01368 0.00008 0.00018 0.00336 0.00353 -0.01014 D18 -0.00781 0.00000 0.00024 0.00101 0.00125 -0.00656 D19 3.10128 0.00001 0.00051 0.00168 0.00218 3.10347 D20 -3.13427 -0.00011 -0.00007 -0.00378 -0.00385 -3.13812 D21 -0.02518 -0.00011 0.00019 -0.00311 -0.00291 -0.02809 D22 0.00826 -0.00006 -0.00035 -0.00345 -0.00380 0.00447 D23 -3.12036 -0.00007 -0.00032 -0.00400 -0.00432 -3.12469 D24 -3.10059 -0.00005 -0.00061 -0.00404 -0.00465 -3.10524 D25 0.05397 -0.00006 -0.00058 -0.00459 -0.00518 0.04879 D26 2.65581 -0.00020 0.00383 0.02459 0.02843 2.68424 D27 -1.43433 0.00007 0.00170 0.02895 0.03065 -1.40368 D28 0.66343 0.00079 0.00293 0.04174 0.04467 0.70809 D29 -0.51959 -0.00021 0.00412 0.02525 0.02937 -0.49022 D30 1.67345 0.00006 0.00199 0.02960 0.03160 1.70505 D31 -2.51197 0.00079 0.00322 0.04240 0.04561 -2.46636 D32 -0.00270 0.00006 0.00024 0.00300 0.00324 0.00054 D33 -3.14144 0.00004 0.00007 0.00153 0.00160 -3.13984 D34 3.12569 0.00007 0.00021 0.00351 0.00373 3.12942 D35 -0.01305 0.00005 0.00004 0.00205 0.00209 -0.01095 D36 3.05302 -0.00008 -0.00536 -0.01684 -0.02220 3.03083 D37 0.85563 0.00050 -0.00422 -0.01860 -0.02283 0.83280 D38 -1.20558 -0.00047 -0.00513 -0.02722 -0.03235 -1.23793 D39 3.10513 0.00041 0.00164 0.17200 0.17371 -3.00434 D40 -0.30562 0.00087 0.01927 0.23277 0.25197 -0.05365 D41 -1.03194 0.00132 0.00045 0.17825 0.17877 -0.85317 D42 1.84050 0.00179 0.01808 0.23901 0.25703 2.09753 D43 1.00399 0.00068 0.00115 0.16986 0.17107 1.17506 D44 -2.40676 0.00115 0.01878 0.23062 0.24932 -2.15744 D45 0.00704 -0.00013 0.02268 0.03760 0.06040 0.06744 D46 -3.13398 0.00009 0.00427 0.03551 0.04009 -3.09389 D47 -2.86393 -0.00064 0.00546 -0.02242 -0.01728 -2.88120 D48 0.27824 -0.00042 -0.01295 -0.02451 -0.03759 0.24065 D49 -2.79297 0.00035 0.01249 0.08024 0.09280 -2.70017 D50 -0.68446 0.00065 0.01253 0.08324 0.09583 -0.58863 D51 1.41179 0.00061 0.01346 0.08634 0.09986 1.51164 D52 0.34914 0.00056 -0.00428 0.07834 0.07401 0.42315 D53 2.45766 0.00086 -0.00424 0.08134 0.07703 2.53469 D54 -1.72928 0.00081 -0.00331 0.08444 0.08106 -1.64822 Item Value Threshold Converged? Maximum Force 0.013561 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.529964 0.001800 NO RMS Displacement 0.126079 0.001200 NO Predicted change in Energy=-1.761645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025115 -0.043745 0.066017 2 8 0 -0.025145 0.032899 1.473968 3 6 0 1.201276 0.025005 2.117964 4 6 0 2.430427 -0.045023 1.467173 5 6 0 3.605944 -0.042028 2.220638 6 6 0 3.590022 0.024842 3.610009 7 6 0 2.345140 0.098090 4.240288 8 6 0 1.163960 0.098794 3.508353 9 1 0 0.200091 0.157388 4.001192 10 1 0 2.320987 0.166599 5.319835 11 6 0 4.873726 -0.023035 4.397384 12 8 0 4.655507 0.669221 5.672177 13 1 0 5.495917 0.485294 6.125961 14 6 0 5.401126 -1.405676 4.572798 15 6 0 6.475222 -1.565090 5.416213 16 8 0 6.998764 -0.622382 6.106729 17 6 0 7.086953 -2.966868 5.572889 18 1 0 7.580007 -3.027351 6.545521 19 1 0 6.330923 -3.755188 5.499405 20 1 0 7.838409 -3.150320 4.796887 21 1 0 4.846918 -2.255798 4.197301 22 1 0 5.625145 0.584344 3.869546 23 1 0 4.560918 -0.102834 1.709665 24 1 0 2.492639 -0.098269 0.388307 25 1 0 -1.071078 -0.026739 -0.240551 26 1 0 0.495573 0.807776 -0.388105 27 1 0 0.438491 -0.971024 -0.291038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410036 0.000000 3 C 2.391494 1.385244 0.000000 4 C 2.827176 2.456818 1.392568 0.000000 5 C 4.222201 3.707822 2.407793 1.396266 0.000000 6 C 5.062983 4.199067 2.816435 2.437475 1.391070 7 C 4.802370 3.643491 2.412059 2.778115 2.385005 8 C 3.644708 2.357336 1.392846 2.406458 2.764295 9 H 3.946742 2.540293 2.136925 3.381808 3.848373 10 H 5.757694 4.506984 3.394964 3.860021 3.361496 11 C 6.539098 5.705123 4.322610 3.815276 2.519098 12 O 7.337954 6.319680 4.997915 4.810736 3.677033 13 H 8.214900 7.233797 5.892355 5.602032 4.370539 14 C 7.184011 6.412227 5.070680 4.507919 3.258047 15 C 8.555318 7.768502 6.420386 5.853707 4.556772 16 O 9.282235 8.439618 7.066840 6.536706 5.191313 17 C 9.457896 8.739662 7.451779 6.861291 5.648867 18 H 10.427068 9.639715 8.343161 7.823175 6.588621 19 H 9.148537 8.423381 7.213687 6.725927 5.653616 20 H 9.688496 9.110991 7.830125 7.069380 5.849128 21 H 6.759984 6.032551 4.776652 4.263865 3.216828 22 H 6.840084 6.161871 4.790774 4.046445 2.681120 23 H 4.872039 4.594121 3.386775 2.145026 1.084788 24 H 2.538883 2.745014 2.162065 1.081969 2.144773 25 H 1.090097 2.009256 3.275494 3.895792 5.285094 26 H 1.096554 2.083002 2.718663 2.813003 4.147544 27 H 1.096478 2.082803 2.716101 2.813644 4.147808 6 7 8 9 10 6 C 0.000000 7 C 1.397265 0.000000 8 C 2.429317 1.389574 0.000000 9 H 3.415000 2.159148 1.084144 0.000000 10 H 2.134022 1.081988 2.150529 2.497420 0.000000 11 C 1.506701 2.536356 3.816750 4.693867 2.720910 12 O 2.408946 2.777461 4.147097 4.785906 2.413867 13 H 3.189744 3.692301 5.076131 5.715587 3.291137 14 C 2.500689 3.422123 4.620611 5.460831 3.537989 15 C 3.756945 4.605057 5.883701 6.659316 4.501744 16 O 4.274580 5.065461 6.427798 7.159838 4.808668 17 C 5.003175 5.801258 6.981579 7.723994 5.709385 18 H 5.818341 6.518152 7.756470 8.430856 6.273827 19 H 5.036962 5.685033 6.746478 7.425631 5.611795 20 H 5.434991 6.406089 7.534277 8.361697 6.458898 21 H 2.669460 3.435335 4.425260 5.239745 3.675379 22 H 2.126529 3.336514 4.502043 5.443421 3.632534 23 H 2.137813 3.369584 3.849059 4.933115 4.257136 24 H 3.405696 3.859802 3.396897 4.286499 4.941617 25 H 6.046100 5.635960 4.366399 4.431948 6.516240 26 H 5.116006 5.034538 4.016439 4.447049 6.026925 27 H 5.112931 5.031027 4.013252 4.444479 6.026597 11 12 13 14 15 11 C 0.000000 12 O 1.466947 0.000000 13 H 1.906173 0.972645 0.000000 14 C 1.490174 2.463692 2.448891 0.000000 15 C 2.445554 2.892927 2.380516 1.374934 0.000000 16 O 2.792286 2.710706 1.867047 2.349242 1.280471 17 C 3.866050 4.375264 3.841186 2.505896 1.537447 18 H 4.578685 4.793753 4.105866 3.356931 2.152694 19 H 4.155339 4.734159 4.367092 2.691344 2.196423 20 H 4.327685 5.048355 4.524533 3.005719 2.180550 21 H 2.241870 3.281407 3.413871 1.082059 2.148068 22 H 1.100978 2.048629 2.262282 2.122482 2.781165 23 H 2.707037 4.038132 4.552338 3.255899 4.420548 24 H 4.663468 5.760756 6.502376 5.261043 6.579693 25 H 7.539970 8.260659 9.160790 8.182861 9.555739 26 H 6.539066 7.351956 8.218302 7.319452 8.664687 27 H 6.523135 7.485556 8.299174 6.962296 8.328730 16 17 18 19 20 16 O 0.000000 17 C 2.406112 0.000000 18 H 2.512818 1.092141 0.000000 19 H 3.260265 1.094728 1.784465 0.000000 20 H 2.968359 1.095682 1.771895 1.769721 0.000000 21 H 3.308233 2.723164 3.684997 2.479097 3.179418 22 H 2.889292 4.201116 4.901701 4.688935 4.439169 23 H 5.054423 5.432131 6.407277 5.552904 5.436917 24 H 7.299329 7.497764 8.507180 7.364021 7.571516 25 H 10.284216 10.440015 11.397180 10.081570 10.701005 26 H 9.301597 9.655448 10.628855 9.462280 9.821808 27 H 9.170068 9.086863 10.097933 8.717887 9.240947 21 22 23 24 25 21 H 0.000000 22 H 2.963017 0.000000 23 H 3.302330 2.503972 0.000000 24 H 4.970512 4.732607 2.454340 0.000000 25 H 7.725665 7.880718 5.960579 3.619483 0.000000 26 H 7.024645 6.670084 4.664427 2.326372 1.781174 27 H 6.421063 6.828689 4.663793 2.332966 1.781298 26 27 26 H 0.000000 27 H 1.782360 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.983176 -0.908795 -0.062225 2 8 0 -4.178920 0.079573 0.541515 3 6 0 -2.833923 0.103803 0.210911 4 6 0 -2.228023 -0.776163 -0.682280 5 6 0 -0.861659 -0.655215 -0.943009 6 6 0 -0.078873 0.319393 -0.332713 7 6 0 -0.709757 1.192992 0.556759 8 6 0 -2.068784 1.090697 0.827858 9 1 0 -2.554807 1.771575 1.517462 10 1 0 -0.114041 1.965217 1.025254 11 6 0 1.402534 0.393531 -0.597446 12 8 0 1.837722 1.777880 -0.382682 13 1 0 2.801227 1.682852 -0.475768 14 6 0 2.189017 -0.590263 0.198929 15 6 0 3.559054 -0.485582 0.149093 16 8 0 4.191753 0.436938 -0.474009 17 6 0 4.404959 -1.522136 0.906552 18 1 0 5.372021 -1.075976 1.148430 19 1 0 3.917684 -1.854715 1.828714 20 1 0 4.582632 -2.406216 0.284175 21 1 0 1.697433 -1.230985 0.919118 22 1 0 1.571373 0.205918 -1.669102 23 1 0 -0.392786 -1.346751 -1.634891 24 1 0 -2.796235 -1.550064 -1.181149 25 1 0 -5.991076 -0.761084 0.325887 26 1 0 -5.001004 -0.808264 -1.154015 27 1 0 -4.645073 -1.920206 0.192724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265462 0.2730814 0.2586608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 842.7670818964 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.97D-06 NBF= 456 NBsUse= 455 1.00D-06 EigRej= 9.88D-07 NBFU= 455 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999932 -0.011507 -0.000406 0.001786 Ang= -1.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.887929776 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0040 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 -0.000026768 -0.000040028 -0.000422816 2 8 0.000811502 0.000069944 0.000784196 3 6 -0.000522945 -0.000047301 -0.000927760 4 6 -0.000273895 -0.000124031 -0.000158461 5 6 -0.000023007 -0.000391328 0.000246274 6 6 -0.001058707 -0.000402530 -0.001274150 7 6 -0.000804708 0.000357563 -0.000250218 8 6 0.000664554 0.000032720 0.000591558 9 1 -0.000046687 0.000062584 0.000032734 10 1 0.000229491 -0.000078954 0.000076172 11 6 -0.004116392 0.009468729 0.006786501 12 8 -0.007011995 -0.000793242 -0.010797356 13 1 0.007182748 -0.004103899 0.004527686 14 6 -0.001168207 -0.001662351 0.002631569 15 6 0.000130583 -0.007563659 0.004187988 16 8 0.004979968 0.001938268 -0.002036589 17 6 -0.000518223 0.001906089 0.000895634 18 1 -0.000037283 -0.000943972 0.000352854 19 1 0.000186858 0.000150746 -0.000716066 20 1 0.000691397 0.000455858 0.000543397 21 1 0.001048187 -0.000155834 -0.002617488 22 1 -0.000351098 0.001643127 -0.002219049 23 1 0.000056119 0.000241672 -0.000286215 24 1 -0.000016123 -0.000022052 -0.000044672 25 1 0.000049378 -0.000003180 0.000040448 26 1 -0.000038254 -0.000027095 0.000030397 27 1 -0.000016495 0.000032156 0.000023433 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797356 RMS 0.002622738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009094518 RMS 0.001727110 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.51D-03 DEPred=-1.76D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.4000D+00 1.7734D+00 Trust test= 8.58D-01 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00468 0.00604 0.00702 0.01152 Eigenvalues --- 0.01438 0.01524 0.01598 0.02140 0.02148 Eigenvalues --- 0.02148 0.02168 0.02175 0.02195 0.02203 Eigenvalues --- 0.02211 0.02237 0.04084 0.05319 0.06194 Eigenvalues --- 0.07026 0.07380 0.08451 0.09993 0.10589 Eigenvalues --- 0.15670 0.15748 0.15839 0.15948 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16148 0.18010 0.19911 0.21977 Eigenvalues --- 0.22244 0.22876 0.23190 0.23900 0.24580 Eigenvalues --- 0.24996 0.25006 0.25011 0.27655 0.30717 Eigenvalues --- 0.31276 0.33554 0.33790 0.34286 0.34296 Eigenvalues --- 0.34305 0.34478 0.34954 0.35044 0.35326 Eigenvalues --- 0.35623 0.35664 0.35835 0.35887 0.41368 Eigenvalues --- 0.42388 0.42593 0.42705 0.46107 0.46468 Eigenvalues --- 0.47055 0.47913 0.51342 0.57524 0.89562 RFO step: Lambda=-2.70562634D-03 EMin= 2.59795442D-03 Quartic linear search produced a step of -0.05959. Iteration 1 RMS(Cart)= 0.05830176 RMS(Int)= 0.00287111 Iteration 2 RMS(Cart)= 0.00331645 RMS(Int)= 0.00029245 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00029233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 0.00033 -0.00000 0.00251 0.00251 2.66709 R2 2.05999 -0.00006 0.00000 -0.00066 -0.00066 2.05932 R3 2.07219 -0.00005 0.00001 -0.00067 -0.00067 2.07152 R4 2.07204 -0.00004 0.00001 -0.00056 -0.00056 2.07149 R5 2.61773 -0.00090 0.00008 -0.00685 -0.00677 2.61096 R6 2.63157 -0.00023 -0.00000 -0.00024 -0.00024 2.63133 R7 2.63210 0.00044 -0.00001 0.00172 0.00171 2.63380 R8 2.63856 0.00018 -0.00009 0.00123 0.00115 2.63971 R9 2.04463 0.00004 -0.00001 -0.00025 -0.00026 2.04436 R10 2.62874 0.00029 0.00001 0.00021 0.00022 2.62896 R11 2.04995 0.00017 0.00002 0.00043 0.00044 2.05039 R12 2.64045 -0.00003 0.00006 -0.00123 -0.00117 2.63928 R13 2.84725 0.00166 -0.00002 0.00450 0.00447 2.85173 R14 2.62591 -0.00064 -0.00007 -0.00113 -0.00120 2.62471 R15 2.04466 0.00007 0.00006 -0.00086 -0.00080 2.04386 R16 2.04873 0.00006 -0.00001 -0.00024 -0.00024 2.04849 R17 2.77213 -0.00778 0.00013 -0.02345 -0.02332 2.74881 R18 2.81602 0.00771 0.00001 0.02622 0.02624 2.84226 R19 2.08055 0.00173 -0.00026 0.00799 0.00773 2.08828 R20 1.83803 0.00909 -0.00016 0.01484 0.01469 1.85272 R21 2.59825 0.00669 0.00281 -0.01346 -0.01064 2.58761 R22 2.04480 0.00049 0.00022 -0.00267 -0.00244 2.04235 R23 2.41974 0.00236 -0.00024 -0.00336 -0.00360 2.41614 R24 2.90535 -0.00119 0.00052 -0.01657 -0.01605 2.88931 R25 2.06385 0.00035 -0.00009 0.00062 0.00053 2.06438 R26 2.06874 -0.00019 0.00000 -0.00066 -0.00066 2.06807 R27 2.07054 0.00001 0.00004 -0.00036 -0.00032 2.07022 A1 1.85453 -0.00004 0.00004 -0.00123 -0.00119 1.85334 A2 1.95123 -0.00001 0.00003 -0.00093 -0.00090 1.95033 A3 1.95103 -0.00000 0.00003 -0.00096 -0.00093 1.95010 A4 1.90396 0.00001 -0.00002 0.00048 0.00045 1.90441 A5 1.90425 0.00001 -0.00003 0.00057 0.00054 1.90479 A6 1.89767 0.00002 -0.00005 0.00205 0.00201 1.89968 A7 2.05317 0.00012 -0.00004 0.00270 0.00266 2.05582 A8 2.17060 0.00009 -0.00000 0.00049 0.00048 2.17108 A9 2.02646 -0.00014 -0.00003 -0.00092 -0.00095 2.02550 A10 2.08612 0.00005 0.00004 0.00043 0.00046 2.08659 A11 2.08382 -0.00017 0.00000 -0.00104 -0.00104 2.08278 A12 2.11673 0.00007 0.00005 -0.00051 -0.00046 2.11627 A13 2.08263 0.00010 -0.00006 0.00153 0.00146 2.08410 A14 2.12873 -0.00001 0.00001 -0.00117 -0.00117 2.12757 A15 2.07927 -0.00022 -0.00003 -0.00133 -0.00138 2.07790 A16 2.07514 0.00023 0.00002 0.00258 0.00258 2.07772 A17 2.05245 0.00002 -0.00004 0.00305 0.00301 2.05546 A18 2.10675 0.00028 0.00015 -0.00344 -0.00329 2.10346 A19 2.12353 -0.00031 -0.00011 0.00045 0.00034 2.12387 A20 2.11736 -0.00002 0.00004 -0.00243 -0.00239 2.11497 A21 2.06380 -0.00023 0.00016 -0.00175 -0.00159 2.06220 A22 2.10196 0.00025 -0.00020 0.00417 0.00398 2.10594 A23 2.09787 0.00012 -0.00005 0.00116 0.00111 2.09897 A24 2.07199 -0.00005 0.00007 -0.00104 -0.00097 2.07102 A25 2.11333 -0.00007 -0.00002 -0.00012 -0.00014 2.11320 A26 1.88851 0.00077 -0.00031 0.00994 0.00954 1.89805 A27 1.97418 0.00015 0.00016 -0.00641 -0.00627 1.96791 A28 1.88959 -0.00129 0.00029 -0.01292 -0.01261 1.87698 A29 1.96948 -0.00163 -0.00000 -0.01788 -0.01786 1.95162 A30 1.83156 0.00104 0.00084 0.00103 0.00197 1.83353 A31 1.90366 0.00102 -0.00090 0.02663 0.02577 1.92943 A32 1.75958 -0.00145 0.00059 -0.00552 -0.00493 1.75465 A33 2.04459 0.00595 0.00015 0.03046 0.02875 2.07334 A34 2.10231 -0.00346 -0.00030 -0.01040 -0.01257 2.08974 A35 2.11986 -0.00226 -0.00080 0.00002 -0.00263 2.11724 A36 2.17104 0.00109 0.00094 -0.02466 -0.02375 2.14730 A37 2.07037 0.00091 -0.00039 0.01271 0.01229 2.08266 A38 2.04161 -0.00197 -0.00054 0.01169 0.01111 2.05273 A39 1.89745 0.00124 0.00012 0.00274 0.00284 1.90029 A40 1.95512 -0.00022 -0.00024 0.00614 0.00589 1.96102 A41 1.93196 -0.00037 0.00021 -0.00935 -0.00914 1.92283 A42 1.90888 -0.00031 -0.00008 0.00190 0.00179 1.91067 A43 1.88793 -0.00053 0.00018 -0.00560 -0.00544 1.88249 A44 1.88130 0.00016 -0.00018 0.00382 0.00366 1.88495 D1 3.13879 -0.00001 0.00007 -0.00160 -0.00154 3.13726 D2 -1.06894 -0.00003 0.00007 -0.00230 -0.00222 -1.07117 D3 1.06310 -0.00000 0.00006 -0.00100 -0.00094 1.06217 D4 0.00733 0.00002 -0.00012 0.00236 0.00223 0.00956 D5 -3.13904 -0.00000 -0.00010 0.00116 0.00106 -3.13798 D6 3.13828 -0.00005 0.00017 -0.00489 -0.00473 3.13356 D7 0.00045 0.00001 -0.00004 0.00184 0.00179 0.00225 D8 0.00162 -0.00002 0.00015 -0.00365 -0.00351 -0.00189 D9 -3.13621 0.00004 -0.00006 0.00308 0.00301 -3.13320 D10 -3.14070 -0.00001 -0.00002 0.00015 0.00013 -3.14058 D11 -0.00030 -0.00000 -0.00011 0.00179 0.00167 0.00138 D12 -0.00364 -0.00003 0.00000 -0.00099 -0.00099 -0.00463 D13 3.13677 -0.00002 -0.00009 0.00066 0.00056 3.13733 D14 0.00361 0.00006 -0.00011 0.00427 0.00417 0.00777 D15 3.13514 0.00014 -0.00041 0.01413 0.01371 -3.13434 D16 3.14151 0.00001 0.00009 -0.00233 -0.00224 3.13927 D17 -0.01014 0.00008 -0.00021 0.00753 0.00730 -0.00284 D18 -0.00656 -0.00005 -0.00007 -0.00018 -0.00026 -0.00682 D19 3.10347 -0.00004 -0.00013 0.00180 0.00167 3.10513 D20 -3.13812 -0.00013 0.00023 -0.00999 -0.00977 3.13529 D21 -0.02809 -0.00012 0.00017 -0.00801 -0.00785 -0.03594 D22 0.00447 -0.00000 0.00023 -0.00458 -0.00436 0.00011 D23 -3.12469 -0.00001 0.00026 -0.00442 -0.00416 -3.12885 D24 -3.10524 -0.00002 0.00028 -0.00651 -0.00624 -3.11148 D25 0.04879 -0.00003 0.00031 -0.00635 -0.00604 0.04275 D26 2.68424 0.00096 -0.00169 0.04756 0.04587 2.73011 D27 -1.40368 -0.00048 -0.00183 0.02733 0.02548 -1.37820 D28 0.70809 0.00000 -0.00266 0.04784 0.04519 0.75328 D29 -0.49022 0.00097 -0.00175 0.04966 0.04792 -0.44230 D30 1.70505 -0.00046 -0.00188 0.02943 0.02753 1.73258 D31 -2.46636 0.00002 -0.00272 0.04994 0.04723 -2.41913 D32 0.00054 0.00004 -0.00019 0.00523 0.00504 0.00557 D33 -3.13984 0.00003 -0.00010 0.00355 0.00345 -3.13639 D34 3.12942 0.00005 -0.00022 0.00502 0.00480 3.13422 D35 -0.01095 0.00004 -0.00012 0.00334 0.00321 -0.00774 D36 3.03083 -0.00135 0.00132 -0.08209 -0.08079 2.95003 D37 0.83280 -0.00096 0.00136 -0.06860 -0.06722 0.76558 D38 -1.23793 -0.00197 0.00193 -0.09189 -0.08996 -1.32789 D39 -3.00434 -0.00117 -0.01035 0.02687 0.01657 -2.98778 D40 -0.05365 -0.00009 -0.01501 0.14246 0.12728 0.07363 D41 -0.85317 -0.00132 -0.01065 0.02111 0.01064 -0.84252 D42 2.09753 -0.00023 -0.01532 0.13669 0.12136 2.21889 D43 1.17506 -0.00034 -0.01019 0.02882 0.01870 1.19375 D44 -2.15744 0.00074 -0.01486 0.14440 0.12942 -2.02802 D45 0.06744 -0.00240 -0.00360 -0.04574 -0.04922 0.01822 D46 -3.09389 -0.00059 -0.00239 -0.06216 -0.06425 3.12505 D47 -2.88120 -0.00336 0.00103 -0.16140 -0.16067 -3.04187 D48 0.24065 -0.00156 0.00224 -0.17781 -0.17570 0.06495 D49 -2.70017 -0.00028 -0.00553 0.13415 0.12867 -2.57149 D50 -0.58863 0.00003 -0.00571 0.14230 0.13666 -0.45196 D51 1.51164 -0.00018 -0.00595 0.14485 0.13895 1.65060 D52 0.42315 0.00142 -0.00441 0.11853 0.11405 0.53720 D53 2.53469 0.00173 -0.00459 0.12668 0.12204 2.65673 D54 -1.64822 0.00153 -0.00483 0.12923 0.12433 -1.52389 Item Value Threshold Converged? Maximum Force 0.009095 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.292634 0.001800 NO RMS Displacement 0.057695 0.001200 NO Predicted change in Energy=-1.659626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029102 -0.070585 0.077123 2 8 0 -0.021805 0.024347 1.485271 3 6 0 1.203023 0.023459 2.124630 4 6 0 2.430766 -0.053838 1.472276 5 6 0 3.607674 -0.036736 2.224505 6 6 0 3.591502 0.046439 3.613109 7 6 0 2.348792 0.121922 4.246034 8 6 0 1.167843 0.114177 3.514979 9 1 0 0.204337 0.177659 4.007642 10 1 0 2.329260 0.198920 5.324677 11 6 0 4.880162 0.015356 4.397761 12 8 0 4.659917 0.657635 5.684170 13 1 0 5.486731 0.412747 6.150676 14 6 0 5.432522 -1.374818 4.554290 15 6 0 6.494790 -1.571580 5.395635 16 8 0 7.030971 -0.629248 6.073319 17 6 0 7.052094 -2.983272 5.580679 18 1 0 7.425151 -3.084899 6.602387 19 1 0 6.301305 -3.755808 5.387891 20 1 0 7.892500 -3.150097 4.898014 21 1 0 4.942670 -2.204510 4.064688 22 1 0 5.605104 0.664016 3.873474 23 1 0 4.562031 -0.090344 1.711083 24 1 0 2.490378 -0.117345 0.393957 25 1 0 -1.076675 -0.057687 -0.222833 26 1 0 0.488385 0.775569 -0.389659 27 1 0 0.432416 -1.002596 -0.269252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411363 0.000000 3 C 2.391497 1.381660 0.000000 4 C 2.828017 2.453852 1.392442 0.000000 5 C 4.223569 3.704500 2.407478 1.396873 0.000000 6 C 5.062180 4.193349 2.814415 2.437320 1.391187 7 C 4.803255 3.640202 2.413056 2.780530 2.386742 8 C 3.644950 2.354368 1.393749 2.407455 2.764213 9 H 3.945263 2.537125 2.137027 3.382109 3.848149 10 H 5.759455 4.505444 3.396983 3.862018 3.361688 11 C 6.540349 5.701926 4.323025 3.816123 2.518925 12 O 7.345488 6.320628 5.002262 4.818233 3.682208 13 H 8.218642 7.229166 5.891583 5.607500 4.375810 14 C 7.181601 6.412974 5.074160 4.500483 3.247835 15 C 8.549896 7.765562 6.422338 5.849152 4.554915 16 O 9.279607 8.439137 7.069877 6.531660 5.184921 17 C 9.429539 8.709660 7.429424 6.842312 5.640035 18 H 10.355243 9.555598 8.272067 7.774912 6.559747 19 H 9.047607 8.336771 7.136121 6.634584 5.576214 20 H 9.771191 9.184778 7.906468 7.152136 5.932993 21 H 6.721073 6.022226 4.765777 4.201863 3.141294 22 H 6.833462 6.146121 4.779863 4.044440 2.683259 23 H 4.873266 4.590828 3.386282 2.144913 1.085021 24 H 2.539754 2.742646 2.161559 1.081831 2.146102 25 H 1.089747 2.009253 3.273253 3.895581 5.285171 26 H 1.096201 2.083264 2.719931 2.815592 4.150139 27 H 1.096184 2.083093 2.716117 2.815398 4.151382 6 7 8 9 10 6 C 0.000000 7 C 1.396646 0.000000 8 C 2.426590 1.388936 0.000000 9 H 3.412588 2.158385 1.084016 0.000000 10 H 2.132128 1.081563 2.151994 2.500066 0.000000 11 C 1.509069 2.538151 3.817117 4.694877 2.720288 12 O 2.409226 2.774261 4.146724 4.784696 2.402420 13 H 3.188310 3.682241 5.068416 5.705396 3.270722 14 C 2.509014 3.441605 4.635167 5.481143 3.563761 15 C 3.771534 4.623725 5.895338 6.675040 4.526737 16 O 4.282422 5.081931 6.440036 7.177817 4.832434 17 C 5.002617 5.791765 6.963169 7.704394 5.700618 18 H 5.782554 6.450234 7.675942 8.337694 6.195492 19 H 4.994995 5.653582 6.696046 7.385815 5.605446 20 H 5.510664 6.470231 7.601927 8.424641 6.507504 21 H 2.663897 3.489036 4.464058 5.303751 3.767487 22 H 2.122213 3.322083 4.485547 5.424281 3.612958 23 H 2.139705 3.371863 3.849205 4.933102 4.257581 24 H 3.406206 3.862097 3.397569 4.286225 4.943479 25 H 6.042943 5.633547 4.363328 4.426431 6.514683 26 H 5.116944 5.037660 4.018121 4.446846 6.031167 27 H 5.114003 5.032380 4.013531 4.442616 6.027744 11 12 13 14 15 11 C 0.000000 12 O 1.454606 0.000000 13 H 1.896986 0.980418 0.000000 14 C 1.504058 2.450391 2.397244 0.000000 15 C 2.474094 2.901622 2.350282 1.369302 0.000000 16 O 2.801605 2.725693 1.864515 2.327738 1.278568 17 C 3.886946 4.357685 3.782618 2.502720 1.528954 18 H 4.577000 4.743016 4.024306 3.330112 2.147547 19 H 4.149902 4.718094 4.315348 2.668106 2.192795 20 H 4.398242 5.056329 4.477806 3.053072 2.166319 21 H 2.245585 3.300689 3.390779 1.080765 2.140350 22 H 1.105070 2.042557 2.294078 2.156418 2.847175 23 H 2.707512 4.044067 4.562692 3.239052 4.416508 24 H 4.664668 5.770083 6.511447 5.248412 6.570152 25 H 7.539173 8.265159 9.160852 8.180794 9.549143 26 H 6.541026 7.369328 8.239604 7.315141 8.663465 27 H 6.526843 7.488082 8.292453 6.957454 8.316674 16 17 18 19 20 16 O 0.000000 17 C 2.405113 0.000000 18 H 2.542737 1.092423 0.000000 19 H 3.282926 1.094378 1.785539 0.000000 20 H 2.911744 1.095512 1.768489 1.771656 0.000000 21 H 3.298038 2.711894 3.657556 2.450160 3.207814 22 H 2.923174 4.279139 4.981355 4.723664 4.563915 23 H 5.041347 5.435367 6.410123 5.475365 5.532689 24 H 7.289320 7.478293 8.467761 7.259543 7.659441 25 H 10.281154 10.407529 11.314976 9.979525 10.781102 26 H 9.303173 9.636186 10.578783 9.365015 9.909150 27 H 9.160160 9.053446 10.022662 8.603912 9.325516 21 22 23 24 25 21 H 0.000000 22 H 2.950224 0.000000 23 H 3.186540 2.516544 0.000000 24 H 4.883058 4.734880 2.455055 0.000000 25 H 7.695725 7.870626 5.961216 3.620477 0.000000 26 H 6.968696 6.660898 4.664495 2.327944 1.780888 27 H 6.369460 6.833482 4.669866 2.336391 1.781113 26 27 26 H 0.000000 27 H 1.783116 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.976501 -0.922785 -0.052739 2 8 0 -4.172427 0.071299 0.544928 3 6 0 -2.831931 0.102012 0.211592 4 6 0 -2.223474 -0.775000 -0.682569 5 6 0 -0.858923 -0.642051 -0.950113 6 6 0 -0.082496 0.338637 -0.341168 7 6 0 -0.713717 1.206348 0.552843 8 6 0 -2.070991 1.095049 0.825908 9 1 0 -2.560224 1.772453 1.516463 10 1 0 -0.118506 1.978756 1.020698 11 6 0 1.398600 0.424630 -0.617303 12 8 0 1.846528 1.781965 -0.347342 13 1 0 2.818722 1.660209 -0.382456 14 6 0 2.194393 -0.590847 0.155814 15 6 0 3.561068 -0.507204 0.142013 16 8 0 4.196978 0.408590 -0.483827 17 6 0 4.381454 -1.519973 0.941367 18 1 0 5.288826 -1.031943 1.304535 19 1 0 3.824149 -1.931046 1.788771 20 1 0 4.682968 -2.353809 0.297976 21 1 0 1.682528 -1.320615 0.766950 22 1 0 1.543476 0.285361 -1.703946 23 1 0 -0.390872 -1.323574 -1.652770 24 1 0 -2.789370 -1.550873 -1.180708 25 1 0 -5.982176 -0.777415 0.341002 26 1 0 -5.000539 -0.823740 -1.144192 27 1 0 -4.632505 -1.931499 0.203742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094341 0.2735203 0.2589973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 842.9203000640 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.08D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002612 0.000403 0.000198 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.889294621 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021206 -0.000010197 0.000586200 2 8 -0.001304818 -0.000035542 -0.000850975 3 6 0.000896033 -0.000057765 0.000394938 4 6 0.000167949 0.000250021 0.000434549 5 6 -0.000606927 0.000253515 -0.000142917 6 6 0.000315393 -0.001235166 -0.000555016 7 6 -0.000542962 0.000384887 -0.000930196 8 6 0.000315968 -0.000112374 0.000241321 9 1 -0.000183210 0.000034493 0.000043242 10 1 0.000020345 -0.000030787 0.000334167 11 6 0.000034540 0.004045741 0.004736312 12 8 -0.001456403 -0.001901919 -0.004646281 13 1 0.002759044 -0.000363240 0.001658694 14 6 -0.005843888 -0.000391519 -0.005575533 15 6 -0.003324476 -0.001405593 0.002228617 16 8 0.007004913 0.003316853 0.005460473 17 6 0.001547616 0.000120308 -0.000942825 18 1 -0.000198283 -0.000682493 0.000326545 19 1 0.000313845 0.000386035 -0.000538784 20 1 0.001316687 -0.000283184 0.000652331 21 1 -0.001457353 -0.000825722 -0.001074222 22 1 -0.000008848 -0.001215869 -0.001505297 23 1 0.000027565 -0.000161386 0.000016520 24 1 0.000083275 -0.000090883 -0.000137590 25 1 -0.000102812 -0.000006123 -0.000060517 26 1 0.000105933 0.000015413 -0.000083336 27 1 0.000099670 0.000002497 -0.000070422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004913 RMS 0.001833923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009374065 RMS 0.001486757 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.36D-03 DEPred=-1.66D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 2.9826D+00 1.4843D+00 Trust test= 8.22D-01 RLast= 4.95D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00458 0.00602 0.00676 0.01344 Eigenvalues --- 0.01438 0.01526 0.02140 0.02148 0.02148 Eigenvalues --- 0.02168 0.02175 0.02195 0.02203 0.02210 Eigenvalues --- 0.02237 0.02581 0.04148 0.05442 0.06116 Eigenvalues --- 0.07020 0.07405 0.08581 0.10001 0.10602 Eigenvalues --- 0.15736 0.15804 0.15843 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16143 0.16156 0.17879 0.19748 0.22003 Eigenvalues --- 0.22532 0.22990 0.23805 0.24110 0.24767 Eigenvalues --- 0.25000 0.25006 0.25081 0.28031 0.30928 Eigenvalues --- 0.31305 0.33338 0.33910 0.34137 0.34294 Eigenvalues --- 0.34310 0.34365 0.34485 0.35014 0.35053 Eigenvalues --- 0.35340 0.35627 0.35708 0.35882 0.39414 Eigenvalues --- 0.42399 0.42549 0.42597 0.46107 0.46476 Eigenvalues --- 0.47050 0.47911 0.51517 0.53156 0.89257 RFO step: Lambda=-2.01410898D-03 EMin= 1.95698292D-03 Quartic linear search produced a step of -0.00144. Iteration 1 RMS(Cart)= 0.09385559 RMS(Int)= 0.00910941 Iteration 2 RMS(Cart)= 0.01022300 RMS(Int)= 0.00016966 Iteration 3 RMS(Cart)= 0.00013020 RMS(Int)= 0.00014205 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66709 -0.00037 -0.00000 0.00004 0.00003 2.66712 R2 2.05932 0.00012 0.00000 0.00011 0.00011 2.05943 R3 2.07152 0.00010 0.00000 0.00002 0.00002 2.07154 R4 2.07149 0.00006 0.00000 -0.00005 -0.00005 2.07144 R5 2.61096 0.00127 0.00001 -0.00029 -0.00028 2.61068 R6 2.63133 0.00007 0.00000 -0.00012 -0.00012 2.63122 R7 2.63380 -0.00007 -0.00000 0.00072 0.00072 2.63452 R8 2.63971 -0.00016 -0.00000 0.00078 0.00078 2.64049 R9 2.04436 0.00015 0.00000 0.00047 0.00047 2.04484 R10 2.62896 -0.00004 -0.00000 0.00007 0.00007 2.62904 R11 2.05039 0.00002 -0.00000 0.00018 0.00018 2.05058 R12 2.63928 0.00036 0.00000 0.00014 0.00015 2.63942 R13 2.85173 0.00098 -0.00001 0.00612 0.00612 2.85785 R14 2.62471 -0.00019 0.00000 -0.00064 -0.00064 2.62407 R15 2.04386 0.00033 0.00000 0.00038 0.00038 2.04424 R16 2.04849 0.00018 0.00000 0.00059 0.00059 2.04909 R17 2.74881 -0.00384 0.00003 -0.02106 -0.02102 2.72778 R18 2.84226 -0.00040 -0.00004 0.01617 0.01614 2.85839 R19 2.08828 -0.00001 -0.00001 0.00512 0.00511 2.09339 R20 1.85272 0.00321 -0.00002 0.01559 0.01557 1.86829 R21 2.58761 0.00937 0.00002 0.01826 0.01827 2.60588 R22 2.04235 0.00178 0.00000 0.00464 0.00464 2.04699 R23 2.41614 0.00828 0.00001 0.00793 0.00794 2.42408 R24 2.88931 0.00145 0.00002 -0.00377 -0.00375 2.88556 R25 2.06438 0.00030 -0.00000 0.00228 0.00228 2.06666 R26 2.06807 -0.00039 0.00000 -0.00094 -0.00094 2.06713 R27 2.07022 0.00065 0.00000 0.00069 0.00069 2.07091 A1 1.85334 0.00007 0.00000 -0.00008 -0.00008 1.85326 A2 1.95033 0.00003 0.00000 -0.00035 -0.00035 1.94998 A3 1.95010 0.00003 0.00000 -0.00037 -0.00036 1.94974 A4 1.90441 0.00000 -0.00000 0.00052 0.00052 1.90493 A5 1.90479 0.00000 -0.00000 0.00058 0.00058 1.90537 A6 1.89968 -0.00013 -0.00000 -0.00025 -0.00025 1.89943 A7 2.05582 -0.00041 -0.00000 -0.00066 -0.00067 2.05516 A8 2.17108 0.00006 -0.00000 0.00060 0.00060 2.17168 A9 2.02550 0.00016 0.00000 0.00059 0.00059 2.02610 A10 2.08659 -0.00022 -0.00000 -0.00119 -0.00119 2.08539 A11 2.08278 0.00023 0.00000 0.00055 0.00055 2.08333 A12 2.11627 -0.00004 0.00000 -0.00047 -0.00047 2.11580 A13 2.08410 -0.00020 -0.00000 -0.00007 -0.00008 2.08402 A14 2.12757 0.00016 0.00000 0.00051 0.00051 2.12807 A15 2.07790 -0.00006 0.00000 -0.00077 -0.00077 2.07713 A16 2.07772 -0.00010 -0.00000 0.00027 0.00026 2.07798 A17 2.05546 -0.00052 -0.00000 -0.00138 -0.00139 2.05407 A18 2.10346 0.00051 0.00000 0.00113 0.00113 2.10460 A19 2.12387 0.00001 -0.00000 0.00038 0.00037 2.12424 A20 2.11497 0.00042 0.00000 0.00110 0.00110 2.11608 A21 2.06220 -0.00024 0.00000 -0.00288 -0.00288 2.05932 A22 2.10594 -0.00018 -0.00001 0.00182 0.00182 2.10775 A23 2.09897 -0.00007 -0.00000 0.00039 0.00039 2.09936 A24 2.07102 -0.00001 0.00000 -0.00088 -0.00088 2.07014 A25 2.11320 0.00008 0.00000 0.00049 0.00049 2.11368 A26 1.89805 0.00082 -0.00001 0.00805 0.00804 1.90609 A27 1.96791 -0.00078 0.00001 -0.00960 -0.00961 1.95830 A28 1.87698 -0.00002 0.00002 -0.01166 -0.01168 1.86530 A29 1.95162 -0.00017 0.00003 -0.00263 -0.00259 1.94902 A30 1.83353 0.00062 -0.00000 0.01198 0.01200 1.84553 A31 1.92943 -0.00036 -0.00004 0.00505 0.00492 1.93435 A32 1.75465 0.00057 0.00001 -0.00593 -0.00593 1.74873 A33 2.07334 0.00022 -0.00004 0.01467 0.01394 2.08728 A34 2.08974 -0.00089 0.00002 -0.01341 -0.01408 2.07565 A35 2.11724 0.00068 0.00000 0.00363 0.00294 2.12018 A36 2.14730 0.00603 0.00003 0.01546 0.01515 2.16245 A37 2.08266 -0.00122 -0.00002 0.00025 -0.00011 2.08256 A38 2.05273 -0.00478 -0.00002 -0.01428 -0.01464 2.03809 A39 1.90029 0.00059 -0.00000 0.00791 0.00790 1.90819 A40 1.96102 -0.00048 -0.00001 -0.00017 -0.00019 1.96083 A41 1.92283 0.00089 0.00001 -0.00141 -0.00139 1.92144 A42 1.91067 -0.00018 -0.00000 -0.00097 -0.00098 1.90969 A43 1.88249 -0.00081 0.00001 -0.00743 -0.00742 1.87507 A44 1.88495 -0.00006 -0.00001 0.00163 0.00162 1.88658 D1 3.13726 -0.00001 0.00000 -0.00141 -0.00141 3.13585 D2 -1.07117 0.00005 0.00000 -0.00102 -0.00102 -1.07219 D3 1.06217 -0.00007 0.00000 -0.00186 -0.00186 1.06031 D4 0.00956 0.00000 -0.00000 0.00131 0.00131 0.01087 D5 -3.13798 0.00002 -0.00000 0.00127 0.00127 -3.13671 D6 3.13356 0.00008 0.00001 0.00073 0.00073 3.13429 D7 0.00225 -0.00002 -0.00000 -0.00029 -0.00029 0.00196 D8 -0.00189 0.00006 0.00001 0.00076 0.00077 -0.00113 D9 -3.13320 -0.00004 -0.00000 -0.00025 -0.00025 -3.13346 D10 -3.14058 -0.00004 -0.00000 -0.00180 -0.00180 3.14081 D11 0.00138 -0.00004 -0.00000 -0.00098 -0.00098 0.00040 D12 -0.00463 -0.00002 0.00000 -0.00183 -0.00183 -0.00645 D13 3.13733 -0.00003 -0.00000 -0.00101 -0.00101 3.13632 D14 0.00777 -0.00001 -0.00001 0.00228 0.00227 0.01005 D15 -3.13434 -0.00012 -0.00002 0.00184 0.00183 -3.13251 D16 3.13927 0.00009 0.00000 0.00327 0.00327 -3.14064 D17 -0.00284 -0.00002 -0.00001 0.00284 0.00283 -0.00001 D18 -0.00682 -0.00007 0.00000 -0.00410 -0.00410 -0.01092 D19 3.10513 0.00001 -0.00000 0.00072 0.00072 3.10585 D20 3.13529 0.00004 0.00001 -0.00367 -0.00365 3.13164 D21 -0.03594 0.00012 0.00001 0.00116 0.00117 -0.03477 D22 0.00011 0.00011 0.00001 0.00299 0.00300 0.00311 D23 -3.12885 0.00002 0.00001 -0.00097 -0.00096 -3.12981 D24 -3.11148 0.00002 0.00001 -0.00191 -0.00190 -3.11337 D25 0.04275 -0.00007 0.00001 -0.00587 -0.00585 0.03690 D26 2.73011 0.00047 -0.00007 0.02849 0.02841 2.75853 D27 -1.37820 0.00032 -0.00004 0.02435 0.02426 -1.35394 D28 0.75328 -0.00064 -0.00006 0.01649 0.01648 0.76976 D29 -0.44230 0.00054 -0.00007 0.03348 0.03340 -0.40890 D30 1.73258 0.00039 -0.00004 0.02933 0.02925 1.76182 D31 -2.41913 -0.00057 -0.00007 0.02147 0.02147 -2.39767 D32 0.00557 -0.00006 -0.00001 -0.00008 -0.00009 0.00549 D33 -3.13639 -0.00006 -0.00000 -0.00092 -0.00093 -3.13732 D34 3.13422 0.00002 -0.00001 0.00394 0.00394 3.13816 D35 -0.00774 0.00003 -0.00000 0.00310 0.00310 -0.00464 D36 2.95003 -0.00018 0.00012 -0.04429 -0.04421 2.90582 D37 0.76558 0.00033 0.00010 -0.03601 -0.03591 0.72967 D38 -1.32789 0.00047 0.00013 -0.04807 -0.04791 -1.37580 D39 -2.98778 0.00026 -0.00002 0.09039 0.09048 -2.89730 D40 0.07363 0.00039 -0.00018 0.15889 0.15856 0.23219 D41 -0.84252 0.00063 -0.00002 0.09182 0.09194 -0.75058 D42 2.21889 0.00077 -0.00017 0.16032 0.16002 2.37890 D43 1.19375 0.00107 -0.00003 0.10830 0.10842 1.30218 D44 -2.02802 0.00120 -0.00019 0.17680 0.17650 -1.85152 D45 0.01822 0.00085 0.00007 0.02602 0.02604 0.04427 D46 3.12505 0.00178 0.00009 0.07563 0.07618 -3.08196 D47 -3.04187 0.00080 0.00023 -0.04281 -0.04303 -3.08490 D48 0.06495 0.00172 0.00025 0.00681 0.00710 0.07206 D49 -2.57149 0.00020 -0.00019 0.11481 0.11480 -2.45670 D50 -0.45196 0.00007 -0.00020 0.11894 0.11893 -0.33303 D51 1.65060 0.00030 -0.00020 0.11992 0.11990 1.77050 D52 0.53720 0.00129 -0.00016 0.16233 0.16198 0.69918 D53 2.65673 0.00116 -0.00018 0.16646 0.16611 2.82284 D54 -1.52389 0.00139 -0.00018 0.16744 0.16708 -1.35681 Item Value Threshold Converged? Maximum Force 0.009374 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.517926 0.001800 NO RMS Displacement 0.095761 0.001200 NO Predicted change in Energy=-1.264488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042063 -0.105617 0.094917 2 8 0 -0.027164 0.030158 1.499672 3 6 0 1.200821 0.033914 2.132611 4 6 0 2.424546 -0.074725 1.477310 5 6 0 3.605816 -0.050200 2.223238 6 6 0 3.598394 0.068278 3.609390 7 6 0 2.359369 0.177055 4.244860 8 6 0 1.174787 0.163813 3.520430 9 1 0 0.214253 0.252361 4.015714 10 1 0 2.348384 0.280623 5.321601 11 6 0 4.893110 0.045342 4.390578 12 8 0 4.687149 0.680989 5.670096 13 1 0 5.508997 0.397270 6.140746 14 6 0 5.442892 -1.355341 4.544776 15 6 0 6.444308 -1.596735 5.461540 16 8 0 6.925544 -0.704066 6.247063 17 6 0 7.049300 -2.995478 5.557163 18 1 0 7.232810 -3.239526 6.607301 19 1 0 6.403624 -3.759100 5.113817 20 1 0 8.014961 -3.024114 5.039838 21 1 0 5.029396 -2.150425 3.936311 22 1 0 5.608940 0.691724 3.845652 23 1 0 4.556586 -0.126720 1.705876 24 1 0 2.477912 -0.169226 0.400686 25 1 0 -1.090949 -0.091052 -0.200551 26 1 0 0.481879 0.721388 -0.398262 27 1 0 0.409142 -1.051708 -0.225846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411379 0.000000 3 C 2.390905 1.381512 0.000000 4 C 2.827743 2.454055 1.392381 0.000000 5 C 4.223724 3.705206 2.408172 1.397286 0.000000 6 C 5.063070 4.194882 2.816098 2.438059 1.391226 7 C 4.803000 3.640492 2.413363 2.779743 2.385840 8 C 3.645196 2.354998 1.394129 2.406894 2.763768 9 H 3.945440 2.537346 2.137081 3.381697 3.848015 10 H 5.760351 4.507006 3.398150 3.861431 3.360125 11 C 6.544572 5.706721 4.327995 3.820386 2.522621 12 O 7.353014 6.327778 5.008692 4.823891 3.685750 13 H 8.223090 7.233493 5.895553 5.611082 4.378264 14 C 7.172711 6.412003 5.073828 4.489959 3.235395 15 C 8.549683 7.760357 6.421444 5.860809 4.575523 16 O 9.314214 8.450855 7.088425 6.588291 5.257309 17 C 9.406108 8.700233 7.423576 6.823807 5.625593 18 H 10.254575 9.459701 8.192872 7.710523 6.522798 19 H 8.948976 8.293103 7.095329 6.529307 5.471665 20 H 9.893710 9.302533 8.014736 7.255565 6.018135 21 H 6.682607 6.021706 4.762631 4.140103 3.061395 22 H 6.829172 6.140599 4.774802 4.041886 2.682384 23 H 4.872700 4.591067 3.386600 2.144886 1.085118 24 H 2.539255 2.742796 2.161433 1.082081 2.146633 25 H 1.089805 2.009251 3.272839 3.895407 5.285454 26 H 1.096211 2.083045 2.719342 2.815231 4.150494 27 H 1.096159 2.082836 2.714341 2.813732 4.149669 6 7 8 9 10 6 C 0.000000 7 C 1.396723 0.000000 8 C 2.427119 1.388600 0.000000 9 H 3.413414 2.158634 1.084330 0.000000 10 H 2.130560 1.081766 2.152949 2.502130 0.000000 11 C 1.512307 2.541343 3.820617 4.698413 2.719889 12 O 2.409837 2.775573 4.150328 4.788267 2.398242 13 H 3.188480 3.682802 5.070101 5.707107 3.267121 14 C 2.510739 3.456341 4.644764 5.495750 3.585501 15 C 3.781793 4.616640 5.885175 6.657564 4.507844 16 O 4.315526 5.063115 6.423312 7.136882 4.772472 17 C 5.008910 5.812276 6.974188 7.722848 5.734714 18 H 5.756563 6.403481 7.603363 8.256497 6.156468 19 H 4.978096 5.710026 6.728214 7.456940 5.727784 20 H 5.578094 6.547151 7.698016 8.522626 6.565879 21 H 2.660317 3.555475 4.515159 5.381940 3.875158 22 H 2.118207 3.314206 4.477295 5.415220 3.602590 23 H 2.139982 3.371421 3.848841 4.933043 4.256238 24 H 3.407003 3.861560 3.397331 4.286061 4.943132 25 H 6.044086 5.633672 4.363969 4.427006 6.516235 26 H 5.118642 5.037843 4.018354 4.446887 6.032823 27 H 5.112213 5.029956 4.012267 4.441780 6.025772 11 12 13 14 15 11 C 0.000000 12 O 1.443480 0.000000 13 H 1.888454 0.988656 0.000000 14 C 1.512597 2.446248 2.371315 0.000000 15 C 2.499919 2.884291 2.304818 1.378972 0.000000 16 O 2.852881 2.694750 1.797457 2.349509 1.282767 17 C 3.905978 4.371375 3.771451 2.509089 1.526971 18 H 4.602001 4.767513 4.051604 3.317826 2.152502 19 H 4.156742 4.792716 4.373826 2.650448 2.190522 20 H 4.425952 5.019895 4.381521 3.105709 2.163837 21 H 2.246403 3.337671 3.402985 1.083221 2.152876 22 H 1.107775 2.044116 2.316063 2.169520 2.923351 23 H 2.711177 4.047776 4.566150 3.217826 4.453028 24 H 4.668883 5.776702 6.515879 5.231774 6.586526 25 H 7.543609 8.273268 9.165686 8.173594 9.544970 26 H 6.545914 7.383150 8.254429 7.304662 8.675341 27 H 6.528465 7.487704 8.285019 6.941877 8.310634 16 17 18 19 20 16 O 0.000000 17 C 2.396215 0.000000 18 H 2.579291 1.093629 0.000000 19 H 3.299982 1.093879 1.785497 0.000000 20 H 2.833168 1.095877 1.764965 1.772592 0.000000 21 H 3.320678 2.724205 3.629789 2.421334 3.300712 22 H 3.073833 4.312698 5.071329 4.695700 4.585026 23 H 5.154384 5.410713 6.393411 5.312231 5.609862 24 H 7.365297 7.448124 8.399873 7.107180 7.767305 25 H 10.305904 10.385115 11.204673 9.892710 10.907893 26 H 9.365526 9.613179 10.504372 9.247965 10.017437 27 H 9.191457 9.017379 9.901560 8.472059 9.458662 21 22 23 24 25 21 H 0.000000 22 H 2.902051 0.000000 23 H 3.048568 2.521100 0.000000 24 H 4.789140 4.734170 2.454834 0.000000 25 H 7.668981 7.865940 5.960737 3.619995 0.000000 26 H 6.907658 6.655708 4.663681 2.327157 1.781274 27 H 6.314861 6.830413 4.667808 2.334764 1.781509 26 27 26 H 0.000000 27 H 1.782944 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.975238 -0.927912 -0.017396 2 8 0 -4.169294 0.075718 0.561546 3 6 0 -2.832454 0.107044 0.214485 4 6 0 -2.229648 -0.776563 -0.676912 5 6 0 -0.867658 -0.642743 -0.958837 6 6 0 -0.086820 0.343775 -0.365050 7 6 0 -0.713293 1.219346 0.524750 8 6 0 -2.067525 1.108360 0.811013 9 1 0 -2.552462 1.791775 1.499165 10 1 0 -0.113102 1.995270 0.980743 11 6 0 1.394386 0.432294 -0.657055 12 8 0 1.856170 1.769289 -0.369245 13 1 0 2.833854 1.622780 -0.379691 14 6 0 2.189388 -0.608302 0.099965 15 6 0 3.560975 -0.491197 0.181185 16 8 0 4.226001 0.487687 -0.313808 17 6 0 4.364902 -1.585806 0.879163 18 1 0 5.170258 -1.128473 1.460776 19 1 0 3.745113 -2.201347 1.537602 20 1 0 4.829388 -2.243702 0.135947 21 1 0 1.662250 -1.425549 0.577041 22 1 0 1.514944 0.301565 -1.750463 23 1 0 -0.405646 -1.329156 -1.660879 24 1 0 -2.798128 -1.559363 -1.161633 25 1 0 -5.977350 -0.782803 0.385580 26 1 0 -5.010719 -0.840070 -1.109506 27 1 0 -4.623511 -1.932269 0.245506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961927 0.2738024 0.2581098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 842.3269237819 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.19D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.006858 0.000245 0.000483 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.890628359 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0040 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 0.000008011 0.000024502 0.000613370 2 8 -0.001225949 -0.000021384 -0.000808152 3 6 0.001285725 -0.000042849 0.000625090 4 6 0.000183090 0.000153042 0.000254354 5 6 -0.000509838 0.000238971 -0.000119338 6 6 0.000201136 -0.000872812 -0.000593709 7 6 -0.000106251 0.000105941 -0.000465537 8 6 0.000010597 -0.000051158 0.000197701 9 1 0.000028628 0.000027117 0.000038243 10 1 -0.000161961 0.000014740 0.000294916 11 6 -0.000699588 0.001078556 0.003082747 12 8 0.002278876 -0.002017612 -0.003213311 13 1 -0.000252809 -0.000127705 0.003162399 14 6 -0.000023388 0.000213199 -0.000304870 15 6 -0.003511295 0.001059836 -0.005249645 16 8 0.002243468 0.002703179 0.003033445 17 6 -0.000599778 -0.000730734 0.000030843 18 1 -0.000381355 -0.000445681 0.000132961 19 1 0.000125375 -0.000132204 -0.000301174 20 1 0.000601767 0.000580933 0.000658013 21 1 0.000109328 -0.000123346 0.000346644 22 1 0.000183971 -0.001471569 -0.001044851 23 1 0.000022184 -0.000118905 -0.000084221 24 1 0.000125049 -0.000032283 0.000012762 25 1 -0.000038060 -0.000011230 -0.000083116 26 1 0.000057356 0.000022646 -0.000115353 27 1 0.000045711 -0.000023191 -0.000100210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249645 RMS 0.001197379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835889 RMS 0.000912037 Search for a local minimum. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.33D-03 DEPred=-1.26D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 2.9826D+00 1.5145D+00 Trust test= 1.05D+00 RLast= 5.05D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00446 0.00599 0.00666 0.01269 Eigenvalues --- 0.01438 0.01524 0.02139 0.02148 0.02148 Eigenvalues --- 0.02168 0.02175 0.02195 0.02203 0.02211 Eigenvalues --- 0.02237 0.03060 0.04141 0.05491 0.06113 Eigenvalues --- 0.06994 0.07379 0.08392 0.10006 0.10602 Eigenvalues --- 0.15613 0.15844 0.15898 0.15922 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16009 Eigenvalues --- 0.16019 0.16568 0.17825 0.20261 0.21983 Eigenvalues --- 0.22202 0.22974 0.23456 0.23947 0.24592 Eigenvalues --- 0.25001 0.25005 0.25068 0.28443 0.30602 Eigenvalues --- 0.31313 0.33715 0.33924 0.34287 0.34297 Eigenvalues --- 0.34306 0.34482 0.34975 0.35044 0.35339 Eigenvalues --- 0.35626 0.35697 0.35880 0.38747 0.41699 Eigenvalues --- 0.42398 0.42593 0.42615 0.46108 0.46476 Eigenvalues --- 0.47050 0.47937 0.51184 0.52944 0.85366 RFO step: Lambda=-1.23960896D-03 EMin= 1.54723802D-03 Quartic linear search produced a step of 0.35864. Iteration 1 RMS(Cart)= 0.10008619 RMS(Int)= 0.01172466 Iteration 2 RMS(Cart)= 0.01291358 RMS(Int)= 0.00019382 Iteration 3 RMS(Cart)= 0.00022655 RMS(Int)= 0.00008758 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66712 -0.00031 0.00001 -0.00045 -0.00044 2.66668 R2 2.05943 0.00006 0.00004 0.00007 0.00011 2.05955 R3 2.07154 0.00010 0.00001 0.00024 0.00024 2.07178 R4 2.07144 0.00007 -0.00002 0.00016 0.00015 2.07159 R5 2.61068 0.00125 -0.00010 0.00166 0.00156 2.61224 R6 2.63122 0.00000 -0.00004 -0.00015 -0.00020 2.63102 R7 2.63452 -0.00010 0.00026 0.00010 0.00035 2.63487 R8 2.64049 -0.00042 0.00028 -0.00094 -0.00066 2.63983 R9 2.04484 -0.00000 0.00017 -0.00005 0.00012 2.04495 R10 2.62904 -0.00011 0.00003 0.00009 0.00012 2.62915 R11 2.05058 0.00007 0.00007 0.00050 0.00057 2.05114 R12 2.63942 0.00018 0.00005 0.00024 0.00030 2.63972 R13 2.85785 0.00023 0.00219 0.00335 0.00554 2.86339 R14 2.62407 -0.00032 -0.00023 -0.00135 -0.00158 2.62250 R15 2.04424 0.00030 0.00014 0.00094 0.00108 2.04532 R16 2.04909 -0.00001 0.00021 -0.00002 0.00019 2.04928 R17 2.72778 -0.00128 -0.00754 -0.01275 -0.02029 2.70749 R18 2.85839 -0.00359 0.00579 -0.00604 -0.00025 2.85814 R19 2.09339 -0.00023 0.00183 0.00201 0.00384 2.09724 R20 1.86829 0.00133 0.00558 0.01086 0.01644 1.88473 R21 2.60588 -0.00276 0.00655 -0.01246 -0.00591 2.59997 R22 2.04699 -0.00015 0.00166 -0.00158 0.00009 2.04708 R23 2.42408 0.00458 0.00285 0.00919 0.01203 2.43611 R24 2.88556 0.00060 -0.00134 -0.00057 -0.00191 2.88365 R25 2.06666 0.00016 0.00082 0.00061 0.00143 2.06809 R26 2.06713 0.00014 -0.00034 -0.00007 -0.00041 2.06672 R27 2.07091 0.00020 0.00025 0.00142 0.00167 2.07258 A1 1.85326 0.00009 -0.00003 0.00057 0.00054 1.85380 A2 1.94998 0.00008 -0.00013 0.00056 0.00044 1.95042 A3 1.94974 0.00008 -0.00013 0.00056 0.00043 1.95017 A4 1.90493 -0.00006 0.00019 -0.00044 -0.00025 1.90468 A5 1.90537 -0.00006 0.00021 -0.00043 -0.00022 1.90515 A6 1.89943 -0.00012 -0.00009 -0.00084 -0.00093 1.89850 A7 2.05516 -0.00022 -0.00024 -0.00054 -0.00077 2.05438 A8 2.17168 -0.00002 0.00022 -0.00000 0.00021 2.17189 A9 2.02610 -0.00003 0.00021 -0.00058 -0.00036 2.02573 A10 2.08539 0.00004 -0.00043 0.00058 0.00015 2.08554 A11 2.08333 0.00009 0.00020 -0.00002 0.00017 2.08351 A12 2.11580 0.00009 -0.00017 0.00090 0.00073 2.11652 A13 2.08402 -0.00017 -0.00003 -0.00087 -0.00089 2.08313 A14 2.12807 -0.00002 0.00018 -0.00044 -0.00026 2.12781 A15 2.07713 -0.00006 -0.00028 -0.00098 -0.00126 2.07587 A16 2.07798 0.00008 0.00009 0.00143 0.00152 2.07951 A17 2.05407 -0.00009 -0.00050 0.00024 -0.00027 2.05380 A18 2.10460 0.00049 0.00041 0.00159 0.00199 2.10659 A19 2.12424 -0.00040 0.00013 -0.00170 -0.00158 2.12266 A20 2.11608 0.00013 0.00040 0.00024 0.00064 2.11671 A21 2.05932 0.00010 -0.00103 -0.00007 -0.00110 2.05822 A22 2.10775 -0.00023 0.00065 -0.00016 0.00049 2.10824 A23 2.09936 -0.00015 0.00014 -0.00061 -0.00047 2.09890 A24 2.07014 0.00012 -0.00031 0.00069 0.00038 2.07052 A25 2.11368 0.00002 0.00017 -0.00009 0.00009 2.11377 A26 1.90609 0.00043 0.00288 0.00946 0.01228 1.91837 A27 1.95830 0.00060 -0.00345 -0.00042 -0.00388 1.95442 A28 1.86530 0.00001 -0.00419 -0.00300 -0.00733 1.85797 A29 1.94902 -0.00105 -0.00093 -0.01612 -0.01700 1.93202 A30 1.84553 0.00108 0.00430 0.01715 0.02144 1.86697 A31 1.93435 -0.00098 0.00177 -0.00537 -0.00362 1.93074 A32 1.74873 0.00484 -0.00213 0.03364 0.03152 1.78025 A33 2.08728 -0.00344 0.00500 -0.00612 -0.00158 2.08570 A34 2.07565 0.00202 -0.00505 0.00259 -0.00292 2.07274 A35 2.12018 0.00141 0.00106 0.00368 0.00427 2.12445 A36 2.16245 0.00110 0.00543 0.00104 0.00634 2.16879 A37 2.08256 -0.00036 -0.00004 0.00446 0.00430 2.08685 A38 2.03809 -0.00073 -0.00525 -0.00534 -0.01072 2.02737 A39 1.90819 0.00027 0.00283 0.00190 0.00472 1.91291 A40 1.96083 0.00028 -0.00007 0.00512 0.00504 1.96587 A41 1.92144 -0.00057 -0.00050 -0.00483 -0.00533 1.91611 A42 1.90969 -0.00025 -0.00035 -0.00207 -0.00244 1.90725 A43 1.87507 -0.00011 -0.00266 -0.00655 -0.00921 1.86586 A44 1.88658 0.00036 0.00058 0.00590 0.00648 1.89306 D1 3.13585 -0.00001 -0.00050 -0.00108 -0.00159 3.13426 D2 -1.07219 0.00002 -0.00037 -0.00095 -0.00131 -1.07350 D3 1.06031 -0.00003 -0.00067 -0.00123 -0.00189 1.05841 D4 0.01087 0.00001 0.00047 0.00172 0.00219 0.01306 D5 -3.13671 0.00001 0.00046 0.00140 0.00186 -3.13485 D6 3.13429 0.00004 0.00026 0.00069 0.00095 3.13524 D7 0.00196 -0.00001 -0.00010 -0.00041 -0.00052 0.00144 D8 -0.00113 0.00003 0.00028 0.00102 0.00129 0.00017 D9 -3.13346 -0.00002 -0.00009 -0.00009 -0.00018 -3.13363 D10 3.14081 -0.00001 -0.00065 -0.00070 -0.00134 3.13947 D11 0.00040 -0.00003 -0.00035 -0.00109 -0.00144 -0.00104 D12 -0.00645 -0.00001 -0.00066 -0.00100 -0.00165 -0.00811 D13 3.13632 -0.00002 -0.00036 -0.00139 -0.00175 3.13457 D14 0.01005 -0.00001 0.00082 0.00073 0.00155 0.01159 D15 -3.13251 -0.00007 0.00065 0.00006 0.00072 -3.13179 D16 -3.14064 0.00004 0.00117 0.00182 0.00299 -3.13764 D17 -0.00001 -0.00002 0.00101 0.00116 0.00217 0.00216 D18 -0.01092 -0.00003 -0.00147 -0.00243 -0.00390 -0.01482 D19 3.10585 0.00003 0.00026 0.00297 0.00324 3.10909 D20 3.13164 0.00003 -0.00131 -0.00176 -0.00307 3.12856 D21 -0.03477 0.00009 0.00042 0.00364 0.00406 -0.03071 D22 0.00311 0.00005 0.00107 0.00244 0.00352 0.00662 D23 -3.12981 0.00002 -0.00034 0.00037 0.00002 -3.12979 D24 -3.11337 -0.00002 -0.00068 -0.00308 -0.00375 -3.11712 D25 0.03690 -0.00005 -0.00210 -0.00515 -0.00724 0.02966 D26 2.75853 0.00065 0.01019 0.02184 0.03203 2.79055 D27 -1.35394 0.00004 0.00870 0.00771 0.01636 -1.33758 D28 0.76976 -0.00081 0.00591 -0.00120 0.00476 0.77452 D29 -0.40890 0.00072 0.01198 0.02749 0.03947 -0.36943 D30 1.76182 0.00010 0.01049 0.01337 0.02381 1.78563 D31 -2.39767 -0.00075 0.00770 0.00445 0.01220 -2.38546 D32 0.00549 -0.00003 -0.00003 -0.00078 -0.00081 0.00468 D33 -3.13732 -0.00002 -0.00033 -0.00038 -0.00071 -3.13803 D34 3.13816 -0.00000 0.00141 0.00136 0.00278 3.14094 D35 -0.00464 0.00001 0.00111 0.00176 0.00287 -0.00177 D36 2.90582 -0.00092 -0.01586 -0.09040 -0.10640 2.79942 D37 0.72967 -0.00126 -0.01288 -0.08544 -0.09835 0.63132 D38 -1.37580 -0.00015 -0.01718 -0.08063 -0.09763 -1.47343 D39 -2.89730 0.00020 0.03245 0.06690 0.09940 -2.79790 D40 0.23219 -0.00009 0.05686 0.08060 0.13735 0.36953 D41 -0.75058 0.00042 0.03297 0.06696 0.10004 -0.65055 D42 2.37890 0.00013 0.05739 0.08066 0.13798 2.51689 D43 1.30218 0.00046 0.03889 0.07466 0.11365 1.41583 D44 -1.85152 0.00017 0.06330 0.08836 0.15159 -1.69993 D45 0.04427 0.00024 0.00934 0.00431 0.01367 0.05793 D46 -3.08196 -0.00028 0.02732 -0.00817 0.01937 -3.06259 D47 -3.08490 0.00054 -0.01543 -0.00974 -0.02539 -3.11029 D48 0.07206 0.00002 0.00255 -0.02222 -0.01969 0.05237 D49 -2.45670 0.00072 0.04117 0.14062 0.18186 -2.27483 D50 -0.33303 0.00078 0.04265 0.14274 0.18548 -0.14756 D51 1.77050 0.00102 0.04300 0.15030 0.19338 1.96387 D52 0.69918 0.00022 0.05809 0.12897 0.18698 0.88616 D53 2.82284 0.00028 0.05957 0.13108 0.19059 3.01343 D54 -1.35681 0.00052 0.05992 0.13865 0.19849 -1.15832 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.530721 0.001800 NO RMS Displacement 0.102754 0.001200 NO Predicted change in Energy=-9.160750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069282 -0.122854 0.122390 2 8 0 -0.036853 0.036734 1.524111 3 6 0 1.199684 0.041488 2.142014 4 6 0 2.414411 -0.085512 1.473625 5 6 0 3.604677 -0.059117 2.204382 6 6 0 3.614843 0.077361 3.588923 7 6 0 2.384278 0.207266 4.237082 8 6 0 1.191396 0.192939 3.528055 9 1 0 0.237753 0.297291 4.033693 10 1 0 2.387979 0.324908 5.313002 11 6 0 4.920097 0.060575 4.358324 12 8 0 4.737068 0.667602 5.643149 13 1 0 5.516747 0.312051 6.153446 14 6 0 5.474219 -1.339314 4.502577 15 6 0 6.398991 -1.603908 5.486310 16 8 0 6.797981 -0.742110 6.358078 17 6 0 7.036318 -2.987993 5.568031 18 1 0 6.970611 -3.362437 6.594261 19 1 0 6.568219 -3.707620 4.890448 20 1 0 8.102712 -2.920858 5.320684 21 1 0 5.146947 -2.103526 3.808071 22 1 0 5.626166 0.704198 3.793619 23 1 0 4.548004 -0.149477 1.675134 24 1 0 2.454669 -0.197138 0.398008 25 1 0 -1.121405 -0.106793 -0.161484 26 1 0 0.453988 0.692052 -0.391495 27 1 0 0.372524 -1.076926 -0.187914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411149 0.000000 3 C 2.390850 1.382336 0.000000 4 C 2.827713 2.454830 1.392277 0.000000 5 C 4.223355 3.705766 2.407904 1.396938 0.000000 6 C 5.062579 4.195233 2.815639 2.437632 1.391288 7 C 4.802044 3.640216 2.412479 2.779086 2.385834 8 C 3.645214 2.355587 1.394315 2.407070 2.763977 9 H 3.945768 2.537972 2.137568 3.382060 3.848323 10 H 5.760302 4.507611 3.398167 3.861342 3.360260 11 C 6.547571 5.710051 4.330573 3.823779 2.526681 12 O 7.362377 6.336781 5.016278 4.831857 3.692634 13 H 8.232041 7.235263 5.899307 5.628789 4.403281 14 C 7.169115 6.413788 5.074496 4.484305 3.227350 15 C 8.532509 7.733746 6.397221 5.855258 4.578823 16 O 9.296590 8.407663 7.051961 6.595808 5.283641 17 C 9.399658 8.690915 7.414960 6.822798 5.627486 18 H 10.096540 9.293296 8.044428 7.597244 6.443018 19 H 8.924200 8.305383 7.101470 6.484479 5.413788 20 H 10.081298 9.455889 8.156668 7.429388 6.175209 21 H 6.687028 6.055491 4.791421 4.121743 3.021592 22 H 6.826424 6.137260 4.770820 4.039973 2.682301 23 H 4.871453 4.591122 3.386102 2.144042 1.085419 24 H 2.540042 2.744173 2.161825 1.082143 2.145823 25 H 1.089865 2.009498 3.273461 3.895643 5.285400 26 H 1.096340 2.083246 2.719920 2.815411 4.150865 27 H 1.096237 2.082992 2.713598 2.812991 4.147992 6 7 8 9 10 6 C 0.000000 7 C 1.396880 0.000000 8 C 2.426964 1.387765 0.000000 9 H 3.413345 2.158018 1.084433 0.000000 10 H 2.130475 1.082339 2.152966 2.502172 0.000000 11 C 1.515238 2.542950 3.822313 4.699549 2.718989 12 O 2.414046 2.779309 4.155805 4.792840 2.396801 13 H 3.201421 3.673663 5.061179 5.688704 3.239707 14 C 2.509783 3.465563 4.651888 5.506260 3.598791 15 C 3.765398 4.578083 5.846578 6.609502 4.454053 16 O 4.297921 4.988057 6.349578 7.037025 4.656053 17 C 5.001975 5.798498 6.960096 7.705048 5.713791 18 H 5.667932 6.271645 7.445915 8.079697 6.019855 19 H 4.974181 5.767026 6.780907 7.539771 5.823593 20 H 5.668270 6.607559 7.789450 8.594790 6.572156 21 H 2.674254 3.627141 4.582417 5.469462 3.971651 22 H 2.116660 3.309598 4.472035 5.409085 3.596977 23 H 2.141223 3.372322 3.849335 4.933626 4.257327 24 H 3.406361 3.860957 3.397825 4.286885 4.943091 25 H 6.044130 5.633456 4.364813 4.428330 6.517066 26 H 5.119822 5.038330 4.019423 4.448021 6.034601 27 H 5.109747 5.027613 4.011426 4.441690 6.023893 11 12 13 14 15 11 C 0.000000 12 O 1.432745 0.000000 13 H 1.908323 0.997356 0.000000 14 C 1.512464 2.423222 2.335419 0.000000 15 C 2.495994 2.818927 2.212312 1.375843 0.000000 16 O 2.858281 2.597263 1.671733 2.356244 1.289135 17 C 3.903274 4.319209 3.679959 2.508683 1.525960 18 H 4.573952 4.704737 3.976167 3.272211 2.155628 19 H 4.147138 4.802316 4.342639 2.637453 2.193010 20 H 4.465884 4.930374 4.222843 3.174832 2.159734 21 H 2.244453 3.348830 3.387115 1.083266 2.152607 22 H 1.109809 2.052461 2.394689 2.168329 2.964762 23 H 2.716999 4.055676 4.605079 3.204375 4.479574 24 H 4.672136 5.785208 6.539164 5.222043 6.589954 25 H 7.546948 8.283427 9.171633 8.171587 9.523408 26 H 6.550242 7.400156 8.283248 7.299391 8.669665 27 H 6.530131 7.489588 8.282822 6.935189 8.294145 16 17 18 19 20 16 O 0.000000 17 C 2.392690 0.000000 18 H 2.636607 1.094384 0.000000 19 H 3.316772 1.093663 1.784391 0.000000 20 H 2.743256 1.096761 1.760297 1.777292 0.000000 21 H 3.328949 2.729370 3.559981 2.400973 3.419441 22 H 3.168818 4.332360 5.117485 4.642697 4.648251 23 H 5.229109 5.422502 6.355310 5.203835 5.797115 24 H 7.394849 7.450471 8.294963 7.030419 7.971937 25 H 10.277403 10.376758 11.032681 9.880197 11.093127 26 H 9.373357 9.611751 10.378153 9.199993 10.207110 27 H 9.178705 9.010507 9.734281 8.431901 9.669568 21 22 23 24 25 21 H 0.000000 22 H 2.848363 0.000000 23 H 2.954059 2.525703 0.000000 24 H 4.744597 4.732967 2.452626 0.000000 25 H 7.683525 7.863222 5.959630 3.620705 0.000000 26 H 6.890245 6.653327 4.662627 2.327380 1.781270 27 H 6.310065 6.828306 4.665377 2.335093 1.781483 26 27 26 H 0.000000 27 H 1.782516 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.977953 -0.909148 0.032689 2 8 0 -4.160978 0.102061 0.581640 3 6 0 -2.827435 0.119002 0.218008 4 6 0 -2.240204 -0.784319 -0.663812 5 6 0 -0.881017 -0.664544 -0.963312 6 6 0 -0.087122 0.326486 -0.394740 7 6 0 -0.699238 1.223639 0.483727 8 6 0 -2.050079 1.127162 0.786732 9 1 0 -2.523203 1.827141 1.466568 10 1 0 -0.087861 2.003102 0.919747 11 6 0 1.393525 0.405407 -0.706834 12 8 0 1.885447 1.718010 -0.410453 13 1 0 2.866922 1.558890 -0.332305 14 6 0 2.186247 -0.643841 0.040305 15 6 0 3.541873 -0.477847 0.206648 16 8 0 4.199246 0.560143 -0.183617 17 6 0 4.360219 -1.582890 0.868269 18 1 0 4.983692 -1.154625 1.659183 19 1 0 3.734801 -2.374583 1.290373 20 1 0 5.040144 -2.031666 0.133976 21 1 0 1.670263 -1.521575 0.410182 22 1 0 1.491776 0.262542 -1.803015 23 1 0 -0.432580 -1.366943 -1.658779 24 1 0 -2.818025 -1.573210 -1.127287 25 1 0 -5.974591 -0.752461 0.444960 26 1 0 -5.026901 -0.843065 -1.060562 27 1 0 -4.627049 -1.909908 0.310324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0083033 0.2746774 0.2588980 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.5498131471 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.27D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003496 -0.000115 0.000705 Ang= 0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891383129 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0040 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 0.000031421 0.000044578 0.000412434 2 8 -0.000801089 -0.000014972 -0.000689067 3 6 0.000834618 0.000010251 0.000443890 4 6 -0.000093326 -0.000015664 0.000007272 5 6 -0.000116710 0.000190127 0.000261242 6 6 -0.000024992 0.000126260 0.000080930 7 6 0.000246081 -0.000174383 0.000166556 8 6 -0.000259672 -0.000075320 -0.000174814 9 1 0.000049691 0.000001511 -0.000024471 10 1 0.000058068 0.000072341 -0.000030521 11 6 -0.000355248 0.000340637 0.004596236 12 8 -0.003035639 0.002202661 -0.003463938 13 1 0.000687861 -0.000112248 0.000463652 14 6 0.001442965 -0.000266922 -0.000642718 15 6 0.000485574 -0.000387999 -0.004399274 16 8 0.001749026 -0.000485055 0.002198078 17 6 -0.000491864 -0.000373623 0.000294074 18 1 -0.000400477 -0.000405397 0.000273662 19 1 -0.000146017 -0.000110581 -0.000167233 20 1 -0.000522224 0.000704365 0.000309745 21 1 0.000683233 -0.000490908 0.000604964 22 1 -0.000023168 -0.000780956 -0.000384423 23 1 -0.000009432 -0.000003431 -0.000021622 24 1 0.000002884 0.000017321 0.000010377 25 1 -0.000027426 -0.000003842 -0.000037749 26 1 0.000018911 0.000031384 -0.000054219 27 1 0.000016951 -0.000040134 -0.000033064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596236 RMS 0.001023016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006198310 RMS 0.001150626 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.55D-04 DEPred=-9.16D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 2.9826D+00 1.7709D+00 Trust test= 8.24D-01 RLast= 5.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00436 0.00594 0.00634 0.01304 Eigenvalues --- 0.01438 0.01522 0.02139 0.02148 0.02148 Eigenvalues --- 0.02168 0.02175 0.02194 0.02203 0.02211 Eigenvalues --- 0.02237 0.03060 0.04142 0.05479 0.06064 Eigenvalues --- 0.06942 0.07387 0.08371 0.10002 0.10597 Eigenvalues --- 0.14646 0.15820 0.15898 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16041 0.16259 0.18464 0.20635 0.21759 Eigenvalues --- 0.22023 0.23057 0.23820 0.24267 0.24998 Eigenvalues --- 0.25002 0.25064 0.26586 0.30560 0.31304 Eigenvalues --- 0.32550 0.33918 0.34011 0.34289 0.34305 Eigenvalues --- 0.34411 0.34581 0.34964 0.35047 0.35340 Eigenvalues --- 0.35631 0.35695 0.35883 0.38642 0.42377 Eigenvalues --- 0.42478 0.42591 0.46100 0.46437 0.47008 Eigenvalues --- 0.47707 0.49053 0.51330 0.53406 0.84397 RFO step: Lambda=-8.48822202D-04 EMin= 1.60310297D-03 Quartic linear search produced a step of 0.00908. Iteration 1 RMS(Cart)= 0.06152446 RMS(Int)= 0.00380279 Iteration 2 RMS(Cart)= 0.00435622 RMS(Int)= 0.00004383 Iteration 3 RMS(Cart)= 0.00002199 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66668 -0.00029 -0.00000 -0.00086 -0.00086 2.66582 R2 2.05955 0.00004 0.00000 0.00016 0.00016 2.05971 R3 2.07178 0.00006 0.00000 0.00030 0.00030 2.07208 R4 2.07159 0.00005 0.00000 0.00022 0.00022 2.07181 R5 2.61224 0.00086 0.00001 0.00251 0.00252 2.61476 R6 2.63102 -0.00009 -0.00000 -0.00022 -0.00023 2.63080 R7 2.63487 -0.00010 0.00000 -0.00007 -0.00006 2.63481 R8 2.63983 0.00003 -0.00001 -0.00052 -0.00053 2.63930 R9 2.04495 -0.00001 0.00000 0.00002 0.00003 2.04498 R10 2.62915 -0.00022 0.00000 -0.00037 -0.00036 2.62879 R11 2.05114 0.00000 0.00001 0.00032 0.00033 2.05147 R12 2.63972 -0.00008 0.00000 0.00020 0.00021 2.63993 R13 2.86339 -0.00010 0.00005 0.00300 0.00305 2.86644 R14 2.62250 0.00024 -0.00001 -0.00044 -0.00045 2.62204 R15 2.04532 -0.00002 0.00001 0.00061 0.00062 2.04595 R16 2.04928 -0.00006 0.00000 -0.00003 -0.00003 2.04925 R17 2.70749 -0.00151 -0.00018 -0.01381 -0.01399 2.69350 R18 2.85814 0.00256 -0.00000 0.00623 0.00623 2.86437 R19 2.09724 -0.00027 0.00003 0.00070 0.00073 2.09797 R20 1.88473 0.00082 0.00015 0.00936 0.00951 1.89424 R21 2.59997 -0.00041 -0.00005 -0.00521 -0.00526 2.59470 R22 2.04708 -0.00025 0.00000 -0.00053 -0.00053 2.04654 R23 2.43611 0.00170 0.00011 0.00733 0.00744 2.44355 R24 2.88365 -0.00045 -0.00002 -0.00169 -0.00171 2.88194 R25 2.06809 0.00042 0.00001 0.00164 0.00165 2.06974 R26 2.06672 0.00024 -0.00000 0.00027 0.00027 2.06699 R27 2.07258 -0.00054 0.00002 -0.00021 -0.00020 2.07238 A1 1.85380 0.00003 0.00000 0.00049 0.00050 1.85430 A2 1.95042 0.00004 0.00000 0.00049 0.00050 1.95091 A3 1.95017 0.00001 0.00000 0.00035 0.00036 1.95052 A4 1.90468 -0.00003 -0.00000 -0.00034 -0.00034 1.90435 A5 1.90515 -0.00003 -0.00000 -0.00032 -0.00032 1.90483 A6 1.89850 -0.00003 -0.00001 -0.00068 -0.00069 1.89780 A7 2.05438 -0.00009 -0.00001 -0.00079 -0.00079 2.05359 A8 2.17189 -0.00005 0.00000 -0.00004 -0.00004 2.17185 A9 2.02573 0.00007 -0.00000 0.00003 0.00003 2.02576 A10 2.08554 -0.00002 0.00000 0.00001 0.00001 2.08555 A11 2.08351 0.00003 0.00000 0.00027 0.00027 2.08378 A12 2.11652 -0.00001 0.00001 0.00044 0.00045 2.11697 A13 2.08313 -0.00002 -0.00001 -0.00070 -0.00071 2.08242 A14 2.12781 0.00006 -0.00000 0.00004 0.00004 2.12785 A15 2.07587 -0.00005 -0.00001 -0.00097 -0.00098 2.07489 A16 2.07951 -0.00000 0.00001 0.00092 0.00094 2.08044 A17 2.05380 -0.00003 -0.00000 -0.00045 -0.00046 2.05334 A18 2.10659 0.00031 0.00002 0.00238 0.00239 2.10898 A19 2.12266 -0.00028 -0.00001 -0.00187 -0.00188 2.12078 A20 2.11671 0.00002 0.00001 0.00059 0.00060 2.11731 A21 2.05822 -0.00006 -0.00001 -0.00066 -0.00067 2.05755 A22 2.10824 0.00005 0.00000 0.00007 0.00008 2.10832 A23 2.09890 -0.00005 -0.00000 -0.00048 -0.00048 2.09841 A24 2.07052 0.00003 0.00000 0.00037 0.00037 2.07089 A25 2.11377 0.00002 0.00000 0.00011 0.00011 2.11388 A26 1.91837 -0.00322 0.00011 -0.00549 -0.00532 1.91305 A27 1.95442 -0.00171 -0.00004 -0.00938 -0.00948 1.94494 A28 1.85797 0.00093 -0.00007 -0.00829 -0.00848 1.84949 A29 1.93202 0.00540 -0.00015 0.02049 0.02033 1.95235 A30 1.86697 -0.00037 0.00019 0.01407 0.01428 1.88124 A31 1.93074 -0.00121 -0.00003 -0.01157 -0.01183 1.91891 A32 1.78025 0.00021 0.00029 0.02181 0.02210 1.80234 A33 2.08570 0.00620 -0.00001 0.02258 0.02251 2.10821 A34 2.07274 -0.00205 -0.00003 -0.00598 -0.00606 2.06667 A35 2.12445 -0.00414 0.00004 -0.01615 -0.01617 2.10828 A36 2.16879 0.00392 0.00006 0.01685 0.01686 2.18565 A37 2.08685 -0.00230 0.00004 -0.00609 -0.00609 2.08076 A38 2.02737 -0.00161 -0.00010 -0.01046 -0.01060 2.01677 A39 1.91291 0.00025 0.00004 0.00354 0.00358 1.91650 A40 1.96587 0.00005 0.00005 0.00232 0.00237 1.96824 A41 1.91611 -0.00099 -0.00005 -0.00717 -0.00721 1.90890 A42 1.90725 -0.00016 -0.00002 -0.00223 -0.00226 1.90499 A43 1.86586 0.00036 -0.00008 -0.00297 -0.00305 1.86281 A44 1.89306 0.00051 0.00006 0.00624 0.00630 1.89936 D1 3.13426 -0.00000 -0.00001 -0.00084 -0.00086 3.13340 D2 -1.07350 -0.00000 -0.00001 -0.00068 -0.00069 -1.07418 D3 1.05841 0.00000 -0.00002 -0.00095 -0.00097 1.05744 D4 0.01306 0.00001 0.00002 0.00151 0.00153 0.01459 D5 -3.13485 0.00000 0.00002 0.00095 0.00097 -3.13388 D6 3.13524 -0.00001 0.00001 0.00023 0.00023 3.13548 D7 0.00144 -0.00000 -0.00000 -0.00036 -0.00036 0.00108 D8 0.00017 -0.00000 0.00001 0.00080 0.00081 0.00098 D9 -3.13363 0.00001 -0.00000 0.00022 0.00022 -3.13342 D10 3.13947 0.00002 -0.00001 0.00025 0.00024 3.13971 D11 -0.00104 -0.00001 -0.00001 -0.00124 -0.00125 -0.00229 D12 -0.00811 0.00001 -0.00002 -0.00028 -0.00029 -0.00840 D13 3.13457 -0.00002 -0.00002 -0.00177 -0.00178 3.13279 D14 0.01159 -0.00000 0.00001 0.00043 0.00044 0.01204 D15 -3.13179 -0.00000 0.00001 -0.00010 -0.00009 -3.13188 D16 -3.13764 -0.00001 0.00003 0.00101 0.00103 -3.13661 D17 0.00216 -0.00001 0.00002 0.00048 0.00050 0.00266 D18 -0.01482 -0.00000 -0.00004 -0.00212 -0.00215 -0.01697 D19 3.10909 -0.00001 0.00003 0.00171 0.00174 3.11084 D20 3.12856 -0.00000 -0.00003 -0.00159 -0.00162 3.12695 D21 -0.03071 -0.00000 0.00004 0.00224 0.00228 -0.02843 D22 0.00662 0.00001 0.00003 0.00264 0.00268 0.00930 D23 -3.12979 0.00004 0.00000 0.00210 0.00210 -3.12769 D24 -3.11712 0.00001 -0.00003 -0.00127 -0.00129 -3.11841 D25 0.02966 0.00004 -0.00007 -0.00181 -0.00187 0.02778 D26 2.79055 -0.00174 0.00029 -0.00783 -0.00754 2.78302 D27 -1.33758 0.00168 0.00015 0.00797 0.00809 -1.32949 D28 0.77452 -0.00020 0.00004 -0.01713 -0.01706 0.75746 D29 -0.36943 -0.00174 0.00036 -0.00383 -0.00347 -0.37290 D30 1.78563 0.00168 0.00022 0.01196 0.01216 1.79779 D31 -2.38546 -0.00020 0.00011 -0.01313 -0.01300 -2.39846 D32 0.00468 -0.00002 -0.00001 -0.00150 -0.00150 0.00318 D33 -3.13803 0.00001 -0.00001 0.00003 0.00003 -3.13800 D34 3.14094 -0.00005 0.00003 -0.00093 -0.00091 3.14003 D35 -0.00177 -0.00002 0.00003 0.00059 0.00062 -0.00115 D36 2.79942 0.00011 -0.00097 -0.03278 -0.03372 2.76570 D37 0.63132 0.00080 -0.00089 -0.03119 -0.03198 0.59934 D38 -1.47343 -0.00062 -0.00089 -0.03769 -0.03871 -1.51214 D39 -2.79790 0.00015 0.00090 0.04805 0.04905 -2.74884 D40 0.36953 -0.00004 0.00125 0.02877 0.03007 0.39960 D41 -0.65055 -0.00130 0.00091 0.04915 0.05010 -0.60044 D42 2.51689 -0.00148 0.00125 0.02988 0.03111 2.54800 D43 1.41583 0.00089 0.00103 0.07225 0.07323 1.48906 D44 -1.69993 0.00070 0.00138 0.05298 0.05425 -1.64568 D45 0.05793 -0.00017 0.00012 -0.01925 -0.01901 0.03892 D46 -3.06259 -0.00105 0.00018 -0.03687 -0.03674 -3.09933 D47 -3.11029 0.00007 -0.00023 0.00079 0.00061 -3.10969 D48 0.05237 -0.00082 -0.00018 -0.01682 -0.01712 0.03524 D49 -2.27483 0.00068 0.00165 0.12436 0.12595 -2.14889 D50 -0.14756 0.00070 0.00169 0.12560 0.12723 -0.02032 D51 1.96387 0.00068 0.00176 0.13007 0.13176 2.09564 D52 0.88616 -0.00020 0.00170 0.10781 0.10957 0.99573 D53 3.01343 -0.00018 0.00173 0.10906 0.11086 3.12429 D54 -1.15832 -0.00020 0.00180 0.11353 0.11539 -1.04293 Item Value Threshold Converged? Maximum Force 0.006198 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.372771 0.001800 NO RMS Displacement 0.062482 0.001200 NO Predicted change in Energy=-4.712064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070885 -0.157025 0.141952 2 8 0 -0.033530 0.010279 1.542190 3 6 0 1.207464 0.030967 2.153784 4 6 0 2.419672 -0.085375 1.479162 5 6 0 3.613563 -0.043472 2.202711 6 6 0 3.630322 0.097680 3.586525 7 6 0 2.401930 0.218805 4.240712 8 6 0 1.205223 0.188432 3.539145 9 1 0 0.253585 0.286055 4.049844 10 1 0 2.410965 0.342079 5.316302 11 6 0 4.939873 0.100485 4.351976 12 8 0 4.749611 0.716517 5.623158 13 1 0 5.511500 0.359622 6.168077 14 6 0 5.508408 -1.298565 4.482209 15 6 0 6.396291 -1.606080 5.483401 16 8 0 6.793213 -0.790382 6.404879 17 6 0 6.988683 -3.009904 5.547824 18 1 0 6.773350 -3.459195 6.523200 19 1 0 6.609568 -3.666015 4.759030 20 1 0 8.080294 -2.948343 5.462668 21 1 0 5.202539 -2.048098 3.762835 22 1 0 5.634519 0.738572 3.766441 23 1 0 4.554343 -0.125801 1.667302 24 1 0 2.455645 -0.201110 0.403813 25 1 0 -1.124418 -0.154296 -0.137426 26 1 0 0.440854 0.660745 -0.379279 27 1 0 0.380161 -1.107694 -0.165908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410692 0.000000 3 C 2.391022 1.383670 0.000000 4 C 2.827745 2.455875 1.392157 0.000000 5 C 4.223124 3.706813 2.407747 1.396658 0.000000 6 C 5.062499 4.196517 2.815570 2.437245 1.391095 7 C 4.801655 3.641012 2.411907 2.778309 2.385433 8 C 3.645369 2.356709 1.394282 2.406945 2.764043 9 H 3.946292 2.539058 2.137755 3.382056 3.848368 10 H 5.760432 4.508832 3.398047 3.860885 3.359961 11 C 6.549680 5.712948 4.332177 3.826097 2.529657 12 O 7.351454 6.327046 5.005331 4.821239 3.683428 13 H 8.230683 7.229677 5.894683 5.634124 4.414610 14 C 7.160269 6.408577 5.068267 4.475534 3.218976 15 C 8.512062 7.712870 6.378887 5.844653 4.576925 16 O 9.313498 8.419692 7.067320 6.624770 5.322243 17 C 9.338087 8.630069 7.361311 6.781057 5.601869 18 H 9.923114 9.120379 7.890000 7.468566 6.349649 19 H 8.846405 8.245845 7.045404 6.413560 5.351041 20 H 10.126362 9.484605 8.189066 7.490497 6.246382 21 H 6.670529 6.048521 4.782487 4.100219 2.996224 22 H 6.818405 6.132249 4.764471 4.030605 2.672285 23 H 4.870359 4.591595 3.385681 2.143326 1.085591 24 H 2.540446 2.745283 2.161993 1.082157 2.145147 25 H 1.089950 2.009535 3.274391 3.895983 5.285545 26 H 1.096497 2.083312 2.720427 2.815354 4.150744 27 H 1.096355 2.082932 2.713292 2.812650 4.147025 6 7 8 9 10 6 C 0.000000 7 C 1.396989 0.000000 8 C 2.427258 1.387525 0.000000 9 H 3.413576 2.157855 1.084417 0.000000 10 H 2.130420 1.082669 2.153069 2.502268 0.000000 11 C 1.516855 2.543135 3.823093 4.699683 2.717291 12 O 2.404920 2.769564 4.145439 4.782768 2.388227 13 H 3.204974 3.661147 5.048229 5.669039 3.215454 14 C 2.505785 3.465680 4.649508 5.505554 3.602996 15 C 3.761851 4.563924 5.826456 6.585446 4.439152 16 O 4.328470 4.998544 6.355795 7.033608 4.655272 17 C 4.978188 5.759462 6.907427 7.646492 5.678459 18 H 5.581581 6.151971 7.294779 7.915284 5.910727 19 H 4.941263 5.750192 6.749210 7.518000 5.831264 20 H 5.709678 6.615726 7.797814 8.585731 6.556645 21 H 2.665955 3.634643 4.585917 5.479306 3.989874 22 H 2.111852 3.308281 4.469113 5.407360 3.598690 23 H 2.141769 3.372547 3.849563 4.933827 4.257720 24 H 3.405701 3.860182 3.397882 4.287183 4.942630 25 H 6.044737 5.634041 4.365989 4.430127 6.518318 26 H 5.120288 5.038397 4.020123 4.448887 6.035108 27 H 5.108545 5.026475 4.010996 4.441973 6.023341 11 12 13 14 15 11 C 0.000000 12 O 1.425341 0.000000 13 H 1.921493 1.002390 0.000000 14 C 1.515762 2.436820 2.364687 0.000000 15 C 2.512696 2.850534 2.261774 1.373058 0.000000 16 O 2.905671 2.656716 1.738209 2.367622 1.293071 17 C 3.911802 4.348025 3.731016 2.501086 1.525057 18 H 4.554906 4.726750 4.037541 3.230177 2.158099 19 H 4.140060 4.838672 4.404194 2.625644 2.193976 20 H 4.515665 4.954836 4.247227 3.208998 2.153594 21 H 2.243321 3.362892 3.417274 1.082984 2.140273 22 H 1.110197 2.056926 2.434459 2.162904 3.004270 23 H 2.721638 4.049250 4.626960 3.195202 4.488497 24 H 4.674435 5.774589 6.548238 5.211246 6.580642 25 H 7.549521 8.273261 9.168364 8.163624 9.500654 26 H 6.552849 7.389029 8.286736 7.290614 8.658911 27 H 6.531612 7.478845 8.282695 6.923896 8.267823 16 17 18 19 20 16 O 0.000000 17 C 2.387264 0.000000 18 H 2.671509 1.095257 0.000000 19 H 3.318405 1.093804 1.783786 0.000000 20 H 2.683494 1.096657 1.758921 1.781346 0.000000 21 H 3.330539 2.702141 3.475378 2.364274 3.461408 22 H 3.262151 4.365565 5.149554 4.619128 4.738391 23 H 5.281936 5.413180 6.294065 5.129898 5.899481 24 H 7.427956 7.409359 8.167287 6.944679 8.048353 25 H 10.290541 10.310139 10.847166 9.804182 11.130789 26 H 9.406542 9.564427 10.233211 9.120094 10.272045 27 H 9.187120 8.940789 9.547072 8.342994 9.713955 21 22 23 24 25 21 H 0.000000 22 H 2.819956 0.000000 23 H 2.916615 2.514022 0.000000 24 H 4.715912 4.721812 2.450838 0.000000 25 H 7.670000 7.856247 5.958706 3.621046 0.000000 26 H 6.867939 6.645841 4.661323 2.327103 1.781253 27 H 6.290844 6.817650 4.663536 2.335403 1.781442 26 27 26 H 0.000000 27 H 1.782298 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.967563 -0.913627 0.039599 2 8 0 -4.148176 0.086129 0.604527 3 6 0 -2.817342 0.115179 0.226929 4 6 0 -2.238033 -0.763989 -0.683875 5 6 0 -0.882577 -0.634295 -0.994635 6 6 0 -0.083992 0.342691 -0.409052 7 6 0 -0.688945 1.217119 0.497030 8 6 0 -2.035927 1.110459 0.812448 9 1 0 -2.503026 1.793050 1.513767 10 1 0 -0.073982 1.987313 0.945128 11 6 0 1.394530 0.436394 -0.734690 12 8 0 1.872795 1.740752 -0.416083 13 1 0 2.860487 1.604664 -0.312495 14 6 0 2.187325 -0.644061 -0.026434 15 6 0 3.532495 -0.492450 0.203393 16 8 0 4.228625 0.552873 -0.104402 17 6 0 4.306322 -1.625451 0.869199 18 1 0 4.796263 -1.257015 1.776835 19 1 0 3.671382 -2.478494 1.125277 20 1 0 5.102705 -1.966342 0.196724 21 1 0 1.668721 -1.541221 0.288224 22 1 0 1.474002 0.305228 -1.834243 23 1 0 -0.441469 -1.318512 -1.712812 24 1 0 -2.818921 -1.542303 -1.161222 25 1 0 -5.960441 -0.771045 0.466042 26 1 0 -5.028726 -0.821138 -1.051278 27 1 0 -4.610708 -1.920020 0.288240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9670836 0.2757063 0.2599098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.0204483169 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.31D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999949 -0.010067 0.000399 0.000847 Ang= -1.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891596139 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0041 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 0.000043894 0.000003450 0.000027128 2 8 0.000022089 0.000017738 -0.000097993 3 6 0.000084499 0.000021707 0.000124844 4 6 -0.000245825 -0.000118265 -0.000151983 5 6 0.000228435 0.000120820 0.000261222 6 6 -0.000561044 0.000515356 0.000270898 7 6 0.000399241 -0.000304083 0.000413861 8 6 -0.000363705 0.000016052 -0.000312535 9 1 0.000041869 -0.000033811 -0.000031590 10 1 -0.000085170 0.000022736 -0.000282178 11 6 0.001235351 -0.002451877 -0.000817273 12 8 0.004245962 -0.000206135 0.004131195 13 1 -0.003595779 -0.000209547 -0.004385386 14 6 -0.000757774 0.000902656 0.000111741 15 6 0.002674423 0.001687846 0.001733682 16 8 -0.002616678 0.000451359 -0.001911512 17 6 0.000506817 -0.000869307 0.000008107 18 1 -0.000443867 0.000017260 -0.000008666 19 1 -0.000078892 -0.000260177 0.000003273 20 1 -0.000648276 0.000251256 -0.000138454 21 1 0.000093846 -0.000100933 0.000080050 22 1 -0.000024825 0.000454748 0.000833004 23 1 -0.000050748 0.000032600 0.000083974 24 1 -0.000061473 0.000038423 0.000022333 25 1 0.000001089 0.000003114 0.000006633 26 1 -0.000025999 0.000011543 0.000011961 27 1 -0.000017458 -0.000014529 0.000013661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385386 RMS 0.001138875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005261784 RMS 0.001099954 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.13D-04 DEPred=-4.71D-04 R= 4.52D-01 Trust test= 4.52D-01 RLast= 3.34D-01 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00475 0.00568 0.00622 0.01303 Eigenvalues --- 0.01438 0.01523 0.02139 0.02148 0.02148 Eigenvalues --- 0.02168 0.02175 0.02195 0.02203 0.02211 Eigenvalues --- 0.02237 0.02910 0.04140 0.05729 0.06297 Eigenvalues --- 0.06925 0.07415 0.08260 0.09998 0.10592 Eigenvalues --- 0.15631 0.15801 0.15901 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16083 0.16807 0.18430 0.20601 0.21989 Eigenvalues --- 0.22324 0.23172 0.23865 0.24273 0.24996 Eigenvalues --- 0.25002 0.25069 0.27022 0.30565 0.31311 Eigenvalues --- 0.33509 0.33921 0.34286 0.34290 0.34304 Eigenvalues --- 0.34478 0.34913 0.35041 0.35322 0.35519 Eigenvalues --- 0.35633 0.35786 0.35896 0.38475 0.42371 Eigenvalues --- 0.42501 0.42591 0.46102 0.46467 0.47052 Eigenvalues --- 0.47922 0.49020 0.51194 0.69316 0.85575 RFO step: Lambda=-3.01522944D-04 EMin= 1.58586138D-03 Quartic linear search produced a step of -0.33237. Iteration 1 RMS(Cart)= 0.05144971 RMS(Int)= 0.00092732 Iteration 2 RMS(Cart)= 0.00214734 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00004411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66582 -0.00006 0.00029 -0.00003 0.00025 2.66607 R2 2.05971 -0.00000 -0.00005 -0.00008 -0.00013 2.05957 R3 2.07208 -0.00001 -0.00010 -0.00000 -0.00010 2.07198 R4 2.07181 0.00000 -0.00007 0.00002 -0.00005 2.07176 R5 2.61476 -0.00000 -0.00084 0.00001 -0.00083 2.61393 R6 2.63080 -0.00014 0.00008 -0.00034 -0.00026 2.63053 R7 2.63481 -0.00015 0.00002 -0.00006 -0.00003 2.63478 R8 2.63930 0.00025 0.00018 0.00004 0.00022 2.63952 R9 2.04498 -0.00003 -0.00001 -0.00021 -0.00022 2.04476 R10 2.62879 -0.00016 0.00012 -0.00047 -0.00035 2.62844 R11 2.05147 -0.00009 -0.00011 0.00007 -0.00004 2.05143 R12 2.63993 -0.00003 -0.00007 -0.00019 -0.00026 2.63967 R13 2.86644 0.00033 -0.00102 0.00143 0.00041 2.86685 R14 2.62204 0.00040 0.00015 0.00021 0.00036 2.62240 R15 2.04595 -0.00028 -0.00021 -0.00038 -0.00059 2.04536 R16 2.04925 -0.00005 0.00001 -0.00033 -0.00032 2.04893 R17 2.69350 -0.00049 0.00465 -0.00901 -0.00436 2.68914 R18 2.86437 -0.00241 -0.00207 0.00272 0.00065 2.86502 R19 2.09797 -0.00019 -0.00024 -0.00019 -0.00044 2.09753 R20 1.89424 -0.00504 -0.00316 -0.00176 -0.00493 1.88932 R21 2.59470 -0.00091 0.00175 0.00463 0.00638 2.60109 R22 2.04654 -0.00001 0.00018 -0.00103 -0.00086 2.04569 R23 2.44355 -0.00188 -0.00247 0.00025 -0.00222 2.44133 R24 2.88194 0.00053 0.00057 -0.00146 -0.00089 2.88105 R25 2.06974 0.00007 -0.00055 0.00036 -0.00019 2.06955 R26 2.06699 0.00018 -0.00009 0.00017 0.00008 2.06707 R27 2.07238 -0.00062 0.00007 -0.00123 -0.00116 2.07122 A1 1.85430 -0.00002 -0.00016 0.00000 -0.00016 1.85414 A2 1.95091 -0.00000 -0.00016 0.00013 -0.00003 1.95088 A3 1.95052 -0.00001 -0.00012 0.00004 -0.00008 1.95044 A4 1.90435 -0.00001 0.00011 -0.00026 -0.00015 1.90420 A5 1.90483 -0.00000 0.00011 -0.00022 -0.00012 1.90471 A6 1.89780 0.00004 0.00023 0.00028 0.00051 1.89832 A7 2.05359 0.00003 0.00026 0.00028 0.00054 2.05413 A8 2.17185 -0.00005 0.00001 -0.00023 -0.00021 2.17164 A9 2.02576 0.00004 -0.00001 -0.00017 -0.00018 2.02558 A10 2.08555 0.00001 -0.00000 0.00039 0.00039 2.08594 A11 2.08378 -0.00003 -0.00009 -0.00030 -0.00039 2.08339 A12 2.11697 -0.00005 -0.00015 0.00004 -0.00011 2.11686 A13 2.08242 0.00008 0.00024 0.00025 0.00048 2.08290 A14 2.12785 0.00010 -0.00001 -0.00006 -0.00008 2.12777 A15 2.07489 0.00000 0.00033 -0.00056 -0.00023 2.07466 A16 2.08044 -0.00010 -0.00031 0.00062 0.00031 2.08075 A17 2.05334 -0.00006 0.00015 0.00054 0.00069 2.05404 A18 2.10898 -0.00025 -0.00080 -0.00022 -0.00102 2.10796 A19 2.12078 0.00031 0.00063 -0.00034 0.00029 2.12106 A20 2.11731 -0.00004 -0.00020 -0.00047 -0.00067 2.11664 A21 2.05755 0.00011 0.00022 0.00045 0.00067 2.05822 A22 2.10832 -0.00007 -0.00003 0.00002 -0.00001 2.10831 A23 2.09841 0.00002 0.00016 -0.00009 0.00007 2.09848 A24 2.07089 -0.00002 -0.00012 0.00016 0.00003 2.07092 A25 2.11388 0.00000 -0.00004 -0.00006 -0.00010 2.11378 A26 1.91305 0.00134 0.00177 -0.00163 0.00012 1.91317 A27 1.94494 0.00192 0.00315 0.00138 0.00454 1.94948 A28 1.84949 -0.00023 0.00282 0.00068 0.00352 1.85301 A29 1.95235 -0.00329 -0.00676 -0.00023 -0.00698 1.94537 A30 1.88124 -0.00008 -0.00474 0.00004 -0.00471 1.87654 A31 1.91891 0.00045 0.00393 -0.00023 0.00374 1.92265 A32 1.80234 -0.00460 -0.00735 -0.01182 -0.01916 1.78318 A33 2.10821 -0.00526 -0.00748 0.00865 0.00097 2.10918 A34 2.06667 0.00279 0.00202 0.00018 0.00200 2.06867 A35 2.10828 0.00247 0.00537 -0.00856 -0.00338 2.10491 A36 2.18565 -0.00373 -0.00561 -0.00176 -0.00750 2.17816 A37 2.08076 0.00117 0.00202 -0.00011 0.00178 2.08254 A38 2.01677 0.00256 0.00352 0.00197 0.00536 2.02213 A39 1.91650 -0.00032 -0.00119 -0.00117 -0.00236 1.91414 A40 1.96824 0.00029 -0.00079 0.00180 0.00102 1.96926 A41 1.90890 -0.00036 0.00240 -0.00435 -0.00195 1.90695 A42 1.90499 -0.00012 0.00075 -0.00170 -0.00095 1.90404 A43 1.86281 0.00045 0.00101 0.00149 0.00251 1.86532 A44 1.89936 0.00008 -0.00209 0.00396 0.00187 1.90122 D1 3.13340 -0.00000 0.00029 -0.00044 -0.00016 3.13325 D2 -1.07418 -0.00002 0.00023 -0.00069 -0.00046 -1.07464 D3 1.05744 0.00002 0.00032 -0.00020 0.00012 1.05757 D4 0.01459 0.00001 -0.00051 0.00093 0.00042 0.01501 D5 -3.13388 0.00000 -0.00032 0.00052 0.00020 -3.13368 D6 3.13548 -0.00002 -0.00008 -0.00126 -0.00134 3.13414 D7 0.00108 0.00001 0.00012 0.00029 0.00041 0.00149 D8 0.00098 -0.00002 -0.00027 -0.00084 -0.00111 -0.00013 D9 -3.13342 0.00001 -0.00007 0.00071 0.00064 -3.13277 D10 3.13971 0.00001 -0.00008 0.00093 0.00085 3.14056 D11 -0.00229 0.00002 0.00042 0.00027 0.00068 -0.00161 D12 -0.00840 0.00001 0.00010 0.00054 0.00064 -0.00776 D13 3.13279 0.00002 0.00059 -0.00012 0.00047 3.13326 D14 0.01204 0.00001 -0.00015 0.00035 0.00020 0.01223 D15 -3.13188 0.00002 0.00003 0.00152 0.00155 -3.13033 D16 -3.13661 -0.00002 -0.00034 -0.00117 -0.00152 -3.13813 D17 0.00266 -0.00002 -0.00017 0.00000 -0.00016 0.00250 D18 -0.01697 0.00002 0.00072 0.00043 0.00115 -0.01582 D19 3.11084 -0.00004 -0.00058 -0.00099 -0.00157 3.10927 D20 3.12695 0.00001 0.00054 -0.00075 -0.00021 3.12674 D21 -0.02843 -0.00005 -0.00076 -0.00217 -0.00293 -0.03135 D22 0.00930 -0.00003 -0.00089 -0.00074 -0.00163 0.00767 D23 -3.12769 -0.00000 -0.00070 0.00085 0.00015 -3.12754 D24 -3.11841 0.00003 0.00043 0.00069 0.00112 -3.11729 D25 0.02778 0.00006 0.00062 0.00228 0.00290 0.03069 D26 2.78302 0.00068 0.00250 -0.01511 -0.01261 2.77041 D27 -1.32949 -0.00122 -0.00269 -0.01561 -0.01830 -1.34778 D28 0.75746 0.00024 0.00567 -0.01472 -0.00905 0.74841 D29 -0.37290 0.00062 0.00115 -0.01658 -0.01543 -0.38832 D30 1.79779 -0.00129 -0.00404 -0.01708 -0.02112 1.77667 D31 -2.39846 0.00018 0.00432 -0.01619 -0.01187 -2.41032 D32 0.00318 0.00002 0.00050 0.00026 0.00076 0.00394 D33 -3.13800 0.00001 -0.00001 0.00095 0.00094 -3.13707 D34 3.14003 -0.00001 0.00030 -0.00137 -0.00107 3.13896 D35 -0.00115 -0.00002 -0.00021 -0.00069 -0.00090 -0.00205 D36 2.76570 -0.00032 0.01121 -0.03027 -0.01907 2.74663 D37 0.59934 -0.00146 0.01063 -0.03070 -0.02010 0.57924 D38 -1.51214 0.00006 0.01287 -0.03029 -0.01739 -1.52954 D39 -2.74884 0.00063 -0.01630 0.08649 0.07019 -2.67865 D40 0.39960 0.00025 -0.00999 0.04233 0.03231 0.43191 D41 -0.60044 0.00138 -0.01665 0.08521 0.06857 -0.53187 D42 2.54800 0.00100 -0.01034 0.04105 0.03069 2.57869 D43 1.48906 -0.00055 -0.02434 0.08496 0.06065 1.54971 D44 -1.64568 -0.00093 -0.01803 0.04079 0.02276 -1.62292 D45 0.03892 0.00012 0.00632 -0.03887 -0.03263 0.00629 D46 -3.09933 -0.00061 0.01221 -0.07819 -0.06585 3.11800 D47 -3.10969 0.00052 -0.00020 0.00639 0.00606 -3.10362 D48 0.03524 -0.00022 0.00569 -0.03293 -0.02716 0.00808 D49 -2.14889 0.00046 -0.04186 0.07238 0.03059 -2.11829 D50 -0.02032 0.00028 -0.04229 0.07059 0.02838 0.00805 D51 2.09564 0.00032 -0.04379 0.07377 0.03005 2.12569 D52 0.99573 -0.00019 -0.03642 0.03679 0.00030 0.99603 D53 3.12429 -0.00038 -0.03685 0.03500 -0.00192 3.12237 D54 -1.04293 -0.00034 -0.03835 0.03818 -0.00024 -1.04318 Item Value Threshold Converged? Maximum Force 0.005262 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.232544 0.001800 NO RMS Displacement 0.051334 0.001200 NO Predicted change in Energy=-2.307822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085812 -0.158395 0.159251 2 8 0 -0.035345 -0.017935 1.562161 3 6 0 1.211352 0.014892 2.160491 4 6 0 2.417736 -0.064078 1.470481 5 6 0 3.618565 -0.011552 2.181979 6 6 0 3.647660 0.103556 3.567813 7 6 0 2.424884 0.185722 4.238086 8 6 0 1.221237 0.144801 3.548655 9 1 0 0.273690 0.212979 4.071245 10 1 0 2.443242 0.288786 5.315370 11 6 0 4.966092 0.116397 4.318202 12 8 0 4.783526 0.718621 5.594533 13 1 0 5.549467 0.343344 6.116135 14 6 0 5.554905 -1.275322 4.440637 15 6 0 6.396301 -1.596617 5.481501 16 8 0 6.749150 -0.784260 6.422015 17 6 0 6.944007 -3.015425 5.588088 18 1 0 6.650293 -3.452837 6.548177 19 1 0 6.599493 -3.665295 4.778472 20 1 0 8.039466 -2.981974 5.575538 21 1 0 5.276104 -2.020994 3.707074 22 1 0 5.647484 0.770075 3.734735 23 1 0 4.554703 -0.063179 1.634761 24 1 0 2.443631 -0.157144 0.392760 25 1 0 -1.142366 -0.170786 -0.107913 26 1 0 0.403604 0.679449 -0.351313 27 1 0 0.379674 -1.093947 -0.172408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410826 0.000000 3 C 2.391155 1.383232 0.000000 4 C 2.827715 2.455227 1.392018 0.000000 5 C 4.223198 3.706113 2.407454 1.396774 0.000000 6 C 5.062185 4.195465 2.814962 2.437133 1.390911 7 C 4.801969 3.640711 2.412103 2.778865 2.385660 8 C 3.645321 2.356192 1.394264 2.407083 2.763952 9 H 3.945992 2.538568 2.137622 3.381962 3.848107 10 H 5.760351 4.508221 3.397916 3.861132 3.360019 11 C 6.549359 5.712108 4.331754 3.825729 2.528962 12 O 7.349959 6.326457 5.004828 4.818442 3.679105 13 H 8.215386 7.215215 5.879986 5.617457 4.396807 14 C 7.169064 6.412296 5.072492 4.486733 3.232347 15 C 8.509559 7.695422 6.364728 5.853711 4.595116 16 O 9.291427 8.380621 7.033238 6.617967 5.326870 17 C 9.330233 8.596766 7.334479 6.793546 5.628801 18 H 9.851234 9.019792 7.801218 7.428406 6.332258 19 H 8.850358 8.226115 7.030623 6.434179 5.383079 20 H 10.165082 9.491854 8.201639 7.547811 6.315379 21 H 6.693763 6.068310 4.801975 4.123364 3.018477 22 H 6.820324 6.134785 4.767369 4.031616 2.671798 23 H 4.870377 4.590845 3.385334 2.143272 1.085572 24 H 2.540199 2.744485 2.161708 1.082042 2.145454 25 H 1.089879 2.009479 3.274160 3.895772 5.285397 26 H 1.096443 2.083364 2.720893 2.815759 4.151027 27 H 1.096327 2.082972 2.713602 2.813079 4.147907 6 7 8 9 10 6 C 0.000000 7 C 1.396854 0.000000 8 C 2.426849 1.387715 0.000000 9 H 3.413076 2.157826 1.084248 0.000000 10 H 2.130467 1.082358 2.152977 2.502110 0.000000 11 C 1.517073 2.543416 3.823211 4.699888 2.718241 12 O 2.403350 2.772566 4.147865 4.786930 2.395750 13 H 3.188779 3.648963 5.036362 5.659716 3.208244 14 C 2.510122 3.460161 4.646833 5.499339 3.590827 15 C 3.756037 4.527137 5.792211 6.538335 4.382809 16 O 4.307427 4.940616 6.298981 6.960761 4.573503 17 C 4.967440 5.700204 6.848095 7.564162 5.590086 18 H 5.526871 6.035703 7.170409 7.761087 5.763577 19 H 4.937940 5.705236 6.704842 7.453655 5.761721 20 H 5.730569 6.583814 7.770020 8.530996 6.487162 21 H 2.680474 3.644315 4.599751 5.490665 3.993345 22 H 2.114570 3.313606 4.474064 5.413063 3.605165 23 H 2.141779 3.372741 3.849446 4.933537 4.257820 24 H 3.405673 3.860628 3.397807 4.286827 4.942767 25 H 6.044053 5.633833 4.365399 4.429204 6.517653 26 H 5.120069 5.039040 4.020464 4.448987 6.035234 27 H 5.109110 5.027216 4.011115 4.441608 6.023785 11 12 13 14 15 11 C 0.000000 12 O 1.423034 0.000000 13 H 1.903784 0.999783 0.000000 14 C 1.516105 2.429467 2.329679 0.000000 15 C 2.516581 2.823853 2.209827 1.376435 0.000000 16 O 2.901122 2.609033 1.674602 2.364999 1.291895 17 C 3.915746 4.314026 3.674902 2.504836 1.524585 18 H 4.533073 4.668546 3.976112 3.222292 2.155890 19 H 4.145002 4.814812 4.354433 2.630070 2.194303 20 H 4.541632 4.929088 4.189282 3.220823 2.151290 21 H 2.244555 3.363128 3.386502 1.082530 2.140917 22 H 1.109965 2.051321 2.421316 2.165760 3.035316 23 H 2.720724 4.042692 4.608418 3.215997 4.532143 24 H 4.674048 5.770660 6.530982 5.226439 6.602345 25 H 7.548922 8.271949 9.153345 8.170848 9.492420 26 H 6.552686 7.385008 8.271684 7.302043 8.666869 27 H 6.531902 7.479100 8.266700 6.935136 8.271588 16 17 18 19 20 16 O 0.000000 17 C 2.389875 0.000000 18 H 2.673386 1.095156 0.000000 19 H 3.320240 1.093846 1.783136 0.000000 20 H 2.685402 1.096041 1.759983 1.782067 0.000000 21 H 3.327203 2.703518 3.465607 2.367061 3.471427 22 H 3.294100 4.409750 5.172433 4.654913 4.815392 23 H 5.315388 5.482091 6.326368 5.199935 6.016033 24 H 7.435232 7.444098 8.151488 6.986614 8.133524 25 H 10.261205 10.292028 10.761084 9.799221 11.158424 26 H 9.396083 9.576297 10.183314 9.142239 10.336342 27 H 9.173470 8.942364 9.489536 8.355190 9.760940 21 22 23 24 25 21 H 0.000000 22 H 2.815804 0.000000 23 H 2.940738 2.509656 0.000000 24 H 4.741468 4.721568 2.451127 0.000000 25 H 7.692474 7.858322 5.958615 3.620806 0.000000 26 H 6.892326 6.648480 4.661289 2.327068 1.781058 27 H 6.315444 6.818370 4.664677 2.336008 1.781289 26 27 26 H 0.000000 27 H 1.782558 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.972521 -0.883390 0.050136 2 8 0 -4.133811 0.088708 0.634960 3 6 0 -2.808337 0.115488 0.240330 4 6 0 -2.251611 -0.739984 -0.706209 5 6 0 -0.899311 -0.613794 -1.032306 6 6 0 -0.082621 0.335836 -0.427449 7 6 0 -0.664451 1.186041 0.515855 8 6 0 -2.008184 1.082936 0.846773 9 1 0 -2.458036 1.747004 1.576321 10 1 0 -0.035524 1.935219 0.979193 11 6 0 1.392523 0.422909 -0.770788 12 8 0 1.885775 1.714768 -0.434890 13 1 0 2.866002 1.546237 -0.333313 14 6 0 2.192016 -0.670470 -0.089680 15 6 0 3.526907 -0.494847 0.196325 16 8 0 4.203184 0.573699 -0.067969 17 6 0 4.289928 -1.605224 0.909923 18 1 0 4.707510 -1.222188 1.847087 19 1 0 3.666333 -2.477500 1.126173 20 1 0 5.136878 -1.918741 0.288884 21 1 0 1.683046 -1.582828 0.193910 22 1 0 1.460079 0.315810 -1.873507 23 1 0 -0.476070 -1.278184 -1.779246 24 1 0 -2.847929 -1.495610 -1.200426 25 1 0 -5.957556 -0.743386 0.495041 26 1 0 -5.047929 -0.755162 -1.036169 27 1 0 -4.624008 -1.901071 0.261790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9668589 0.2759567 0.2616871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.8980546916 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.30D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002614 -0.000421 0.000996 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891652205 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0040 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 0.000040683 0.000005255 0.000181357 2 8 -0.000334909 -0.000014605 -0.000305547 3 6 0.000256476 -0.000025020 0.000077905 4 6 -0.000198164 -0.000002203 -0.000094327 5 6 -0.000079308 0.000146471 0.000143935 6 6 0.000203688 -0.000341709 -0.000505152 7 6 0.000153023 -0.000197911 0.000067914 8 6 -0.000029668 0.000043566 -0.000095825 9 1 -0.000062714 -0.000011623 0.000015643 10 1 0.000019711 0.000015972 -0.000042133 11 6 0.001351580 -0.000728330 -0.000996387 12 8 0.000835226 0.001344904 0.000170014 13 1 -0.000960077 -0.000590908 0.002396656 14 6 0.000666098 -0.001047110 0.002124775 15 6 -0.003110887 0.001210574 -0.001009469 16 8 0.000673587 0.000156859 -0.000672139 17 6 0.001490261 0.000151260 -0.000676227 18 1 -0.000358190 0.000205218 -0.000034991 19 1 0.000000253 0.000024969 -0.000016595 20 1 -0.000070546 -0.000319472 -0.000023233 21 1 -0.000233125 -0.000285615 -0.000213960 22 1 -0.000204690 0.000250559 -0.000512793 23 1 0.000007014 0.000003252 0.000098020 24 1 -0.000051019 0.000001276 -0.000067155 25 1 -0.000049150 0.000001345 -0.000003384 26 1 0.000022351 0.000008170 -0.000004128 27 1 0.000022495 -0.000005144 -0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110887 RMS 0.000671343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003610302 RMS 0.000585118 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -5.61D-05 DEPred=-2.31D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.67D-01 DXMaxT set to 1.77D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00494 0.00586 0.00852 0.01438 Eigenvalues --- 0.01521 0.01727 0.02139 0.02147 0.02148 Eigenvalues --- 0.02168 0.02175 0.02195 0.02203 0.02210 Eigenvalues --- 0.02234 0.02522 0.04611 0.05733 0.06482 Eigenvalues --- 0.06961 0.07435 0.08361 0.09998 0.10594 Eigenvalues --- 0.14930 0.15793 0.15893 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16015 Eigenvalues --- 0.16167 0.16825 0.19538 0.20526 0.21988 Eigenvalues --- 0.22711 0.23320 0.23853 0.24270 0.24994 Eigenvalues --- 0.25002 0.25069 0.27204 0.30602 0.31343 Eigenvalues --- 0.33645 0.33896 0.34150 0.34288 0.34304 Eigenvalues --- 0.34474 0.34872 0.35045 0.35335 0.35626 Eigenvalues --- 0.35647 0.35879 0.36146 0.41074 0.42394 Eigenvalues --- 0.42511 0.42591 0.46112 0.46470 0.47022 Eigenvalues --- 0.47919 0.50267 0.51350 0.69103 0.85747 RFO step: Lambda=-1.76659997D-04 EMin= 1.48952421D-03 Quartic linear search produced a step of -0.42554. Iteration 1 RMS(Cart)= 0.01772180 RMS(Int)= 0.00026059 Iteration 2 RMS(Cart)= 0.00066532 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66607 -0.00017 -0.00011 -0.00072 -0.00083 2.66524 R2 2.05957 0.00005 0.00006 0.00015 0.00020 2.05978 R3 2.07198 0.00002 0.00004 0.00012 0.00016 2.07214 R4 2.07176 0.00001 0.00002 0.00012 0.00014 2.07190 R5 2.61393 0.00033 0.00035 0.00135 0.00170 2.61563 R6 2.63053 -0.00007 0.00011 -0.00036 -0.00025 2.63028 R7 2.63478 0.00001 0.00001 -0.00034 -0.00033 2.63445 R8 2.63952 0.00028 -0.00009 0.00068 0.00059 2.64011 R9 2.04476 0.00007 0.00009 0.00008 0.00017 2.04494 R10 2.62844 -0.00003 0.00015 -0.00040 -0.00025 2.62819 R11 2.05143 -0.00004 0.00002 -0.00019 -0.00018 2.05126 R12 2.63967 -0.00003 0.00011 -0.00005 0.00006 2.63973 R13 2.86685 0.00034 -0.00018 0.00196 0.00178 2.86863 R14 2.62240 0.00020 -0.00015 0.00099 0.00083 2.62324 R15 2.04536 -0.00004 0.00025 -0.00055 -0.00030 2.04506 R16 2.04893 0.00006 0.00014 -0.00000 0.00013 2.04906 R17 2.68914 0.00264 0.00186 -0.00152 0.00034 2.68948 R18 2.86502 -0.00050 -0.00028 -0.00045 -0.00072 2.86430 R19 2.09753 0.00029 0.00019 0.00002 0.00021 2.09774 R20 1.88932 0.00074 0.00210 -0.00307 -0.00097 1.88834 R21 2.60109 -0.00301 -0.00272 -0.00754 -0.01026 2.59083 R22 2.04569 0.00040 0.00036 0.00039 0.00076 2.04644 R23 2.44133 -0.00021 0.00095 0.00133 0.00228 2.44361 R24 2.88105 0.00027 0.00038 0.00108 0.00146 2.88251 R25 2.06955 -0.00002 0.00008 0.00085 0.00093 2.07048 R26 2.06707 -0.00000 -0.00003 0.00043 0.00039 2.06747 R27 2.07122 -0.00008 0.00050 -0.00170 -0.00120 2.07002 A1 1.85414 -0.00000 0.00007 0.00002 0.00009 1.85423 A2 1.95088 -0.00001 0.00001 0.00012 0.00014 1.95102 A3 1.95044 -0.00000 0.00003 0.00005 0.00008 1.95053 A4 1.90420 0.00001 0.00006 -0.00010 -0.00004 1.90416 A5 1.90471 0.00002 0.00005 -0.00005 0.00000 1.90471 A6 1.89832 -0.00001 -0.00022 -0.00005 -0.00027 1.89804 A7 2.05413 -0.00010 -0.00023 -0.00043 -0.00066 2.05347 A8 2.17164 -0.00001 0.00009 -0.00019 -0.00010 2.17154 A9 2.02558 0.00007 0.00008 0.00043 0.00050 2.02609 A10 2.08594 -0.00007 -0.00017 -0.00024 -0.00041 2.08553 A11 2.08339 -0.00003 0.00017 -0.00008 0.00009 2.08347 A12 2.11686 -0.00004 0.00005 -0.00035 -0.00030 2.11656 A13 2.08290 0.00007 -0.00021 0.00042 0.00021 2.08311 A14 2.12777 0.00013 0.00003 0.00075 0.00078 2.12855 A15 2.07466 0.00002 0.00010 0.00002 0.00011 2.07477 A16 2.08075 -0.00016 -0.00013 -0.00076 -0.00090 2.07986 A17 2.05404 -0.00016 -0.00030 -0.00086 -0.00116 2.05288 A18 2.10796 0.00029 0.00043 0.00050 0.00094 2.10890 A19 2.12106 -0.00013 -0.00012 0.00032 0.00020 2.12127 A20 2.11664 0.00008 0.00029 0.00035 0.00064 2.11728 A21 2.05822 -0.00006 -0.00029 -0.00039 -0.00067 2.05754 A22 2.10831 -0.00002 0.00000 0.00002 0.00003 2.10834 A23 2.09848 0.00005 -0.00003 0.00009 0.00006 2.09854 A24 2.07092 -0.00004 -0.00001 -0.00019 -0.00021 2.07072 A25 2.11378 -0.00000 0.00004 0.00010 0.00015 2.11393 A26 1.91317 -0.00043 -0.00005 -0.00295 -0.00301 1.91017 A27 1.94948 -0.00051 -0.00193 0.00058 -0.00135 1.94813 A28 1.85301 -0.00008 -0.00150 0.00020 -0.00130 1.85171 A29 1.94537 0.00084 0.00297 0.00494 0.00792 1.95328 A30 1.87654 0.00023 0.00200 -0.00278 -0.00078 1.87575 A31 1.92265 -0.00006 -0.00159 -0.00038 -0.00197 1.92068 A32 1.78318 0.00361 0.00815 -0.00975 -0.00160 1.78158 A33 2.10918 -0.00071 -0.00041 -0.00077 -0.00126 2.10792 A34 2.06867 0.00031 -0.00085 0.00348 0.00255 2.07123 A35 2.10491 0.00041 0.00144 -0.00223 -0.00087 2.10404 A36 2.17816 0.00010 0.00319 -0.00054 0.00271 2.18087 A37 2.08254 -0.00026 -0.00076 -0.00135 -0.00205 2.08050 A38 2.02213 0.00019 -0.00228 0.00166 -0.00056 2.02157 A39 1.91414 -0.00058 0.00100 -0.00219 -0.00118 1.91295 A40 1.96926 -0.00008 -0.00043 0.00053 0.00010 1.96935 A41 1.90695 0.00061 0.00083 -0.00087 -0.00003 1.90691 A42 1.90404 0.00011 0.00040 -0.00219 -0.00179 1.90225 A43 1.86532 0.00012 -0.00107 0.00270 0.00163 1.86694 A44 1.90122 -0.00017 -0.00079 0.00218 0.00139 1.90261 D1 3.13325 0.00000 0.00007 -0.00034 -0.00028 3.13297 D2 -1.07464 0.00001 0.00019 -0.00038 -0.00019 -1.07483 D3 1.05757 -0.00001 -0.00005 -0.00033 -0.00038 1.05719 D4 0.01501 0.00000 -0.00018 0.00071 0.00053 0.01554 D5 -3.13368 0.00000 -0.00008 0.00045 0.00037 -3.13332 D6 3.13414 0.00000 0.00057 -0.00092 -0.00035 3.13379 D7 0.00149 0.00000 -0.00017 0.00017 -0.00000 0.00149 D8 -0.00013 0.00001 0.00047 -0.00065 -0.00018 -0.00031 D9 -3.13277 0.00001 -0.00027 0.00044 0.00017 -3.13261 D10 3.14056 -0.00001 -0.00036 0.00063 0.00027 3.14083 D11 -0.00161 0.00001 -0.00029 0.00055 0.00026 -0.00135 D12 -0.00776 -0.00001 -0.00027 0.00039 0.00012 -0.00765 D13 3.13326 0.00000 -0.00020 0.00030 0.00010 3.13336 D14 0.01223 -0.00000 -0.00008 0.00016 0.00008 0.01231 D15 -3.13033 -0.00000 -0.00066 0.00050 -0.00016 -3.13048 D16 -3.13813 -0.00000 0.00065 -0.00092 -0.00027 -3.13840 D17 0.00250 -0.00000 0.00007 -0.00057 -0.00050 0.00199 D18 -0.01582 0.00000 -0.00049 0.00061 0.00012 -0.01570 D19 3.10927 -0.00001 0.00067 -0.00183 -0.00117 3.10810 D20 3.12674 0.00000 0.00009 0.00027 0.00036 3.12710 D21 -0.03135 -0.00001 0.00125 -0.00218 -0.00093 -0.03228 D22 0.00767 -0.00001 0.00069 -0.00089 -0.00020 0.00747 D23 -3.12754 0.00000 -0.00007 0.00052 0.00045 -3.12708 D24 -3.11729 0.00000 -0.00048 0.00157 0.00109 -3.11620 D25 0.03069 0.00001 -0.00124 0.00298 0.00174 0.03243 D26 2.77041 -0.00023 0.00536 -0.02632 -0.02095 2.74946 D27 -1.34778 0.00017 0.00779 -0.02170 -0.01391 -1.36169 D28 0.74841 -0.00025 0.00385 -0.02171 -0.01787 0.73054 D29 -0.38832 -0.00024 0.00656 -0.02887 -0.02231 -0.41063 D30 1.77667 0.00016 0.00899 -0.02425 -0.01526 1.76141 D31 -2.41032 -0.00026 0.00505 -0.02426 -0.01922 -2.42954 D32 0.00394 0.00001 -0.00033 0.00041 0.00008 0.00402 D33 -3.13707 -0.00000 -0.00040 0.00049 0.00009 -3.13697 D34 3.13896 -0.00000 0.00046 -0.00105 -0.00059 3.13837 D35 -0.00205 -0.00001 0.00038 -0.00096 -0.00058 -0.00262 D36 2.74663 -0.00110 0.00812 -0.04596 -0.03785 2.70878 D37 0.57924 -0.00071 0.00855 -0.04804 -0.03949 0.53975 D38 -1.52954 -0.00129 0.00740 -0.04875 -0.04134 -1.57088 D39 -2.67865 -0.00093 -0.02987 -0.00543 -0.03532 -2.71398 D40 0.43191 -0.00028 -0.01375 0.01226 -0.00147 0.43043 D41 -0.53187 -0.00125 -0.02918 -0.00522 -0.03443 -0.56630 D42 2.57869 -0.00060 -0.01306 0.01246 -0.00057 2.57811 D43 1.54971 -0.00046 -0.02581 -0.00579 -0.03162 1.51809 D44 -1.62292 0.00019 -0.00969 0.01190 0.00224 -1.62068 D45 0.00629 0.00002 0.01389 0.01883 0.03271 0.03900 D46 3.11800 0.00088 0.02802 0.00924 0.03720 -3.12798 D47 -3.10362 -0.00064 -0.00258 0.00068 -0.00184 -3.10546 D48 0.00808 0.00022 0.01156 -0.00891 0.00265 0.01074 D49 -2.11829 -0.00016 -0.01302 0.04584 0.03280 -2.08549 D50 0.00805 -0.00049 -0.01208 0.04183 0.02973 0.03778 D51 2.12569 -0.00032 -0.01279 0.04434 0.03154 2.15722 D52 0.99603 0.00062 -0.00013 0.03706 0.03695 1.03298 D53 3.12237 0.00030 0.00082 0.03305 0.03388 -3.12693 D54 -1.04318 0.00046 0.00010 0.03556 0.03569 -1.00749 Item Value Threshold Converged? Maximum Force 0.003610 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.065805 0.001800 NO RMS Displacement 0.017643 0.001200 NO Predicted change in Energy=-1.644122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085249 -0.151752 0.155438 2 8 0 -0.037446 -0.008939 1.557761 3 6 0 1.209185 0.019102 2.158550 4 6 0 2.416183 -0.066270 1.470645 5 6 0 3.616438 -0.017771 2.184005 6 6 0 3.645057 0.099428 3.569542 7 6 0 2.421369 0.187788 4.237426 8 6 0 1.218019 0.151056 3.546354 9 1 0 0.270000 0.224165 4.067566 10 1 0 2.438898 0.292936 5.314362 11 6 0 4.963055 0.106319 4.322673 12 8 0 4.783725 0.737350 5.585677 13 1 0 5.519734 0.333420 6.127590 14 6 0 5.532644 -1.291152 4.464294 15 6 0 6.397112 -1.596352 5.483711 16 8 0 6.766737 -0.775839 6.412284 17 6 0 6.962788 -3.009537 5.581858 18 1 0 6.666538 -3.458626 6.536323 19 1 0 6.630713 -3.657469 4.765238 20 1 0 8.057142 -2.961788 5.577026 21 1 0 5.245326 -2.045028 3.741897 22 1 0 5.653780 0.740344 3.728387 23 1 0 4.553134 -0.074535 1.638440 24 1 0 2.443048 -0.160942 0.392996 25 1 0 -1.141301 -0.159999 -0.114296 26 1 0 0.409129 0.682930 -0.355710 27 1 0 0.376985 -1.089958 -0.173510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410386 0.000000 3 C 2.391068 1.384132 0.000000 4 C 2.827408 2.455844 1.391885 0.000000 5 C 4.223211 3.707172 2.407670 1.397085 0.000000 6 C 5.063040 4.197599 2.816172 2.437818 1.390780 7 C 4.802191 3.642125 2.412378 2.778425 2.384739 8 C 3.645341 2.357180 1.394092 2.406532 2.763496 9 H 3.946169 2.539287 2.137395 3.381486 3.847724 10 H 5.760517 4.509486 3.397989 3.860531 3.358910 11 C 6.551168 5.715158 4.333886 3.827585 2.530351 12 O 7.347442 6.326511 5.003840 4.815033 3.674798 13 H 8.204743 7.202971 5.867956 5.610607 4.392919 14 C 7.171135 6.412325 5.072033 4.491614 3.239300 15 C 8.514596 7.703019 6.370320 5.856077 4.594793 16 O 9.299855 8.393536 7.043619 6.621979 5.327044 17 C 9.342793 8.613956 7.348173 6.799744 5.629754 18 H 9.860919 9.034923 7.812950 7.432004 6.331293 19 H 8.868170 8.250093 7.050175 6.443083 5.384795 20 H 10.177840 9.507689 8.213781 7.554257 6.316619 21 H 6.697925 6.068261 4.801881 4.132568 3.031514 22 H 6.818962 6.137027 4.768543 4.028655 2.666575 23 H 4.870303 4.591758 3.385451 2.143545 1.085479 24 H 2.539449 2.744564 2.161485 1.082133 2.145939 25 H 1.089987 2.009251 3.274552 3.895705 5.285687 26 H 1.096529 2.083142 2.720709 2.815162 4.150658 27 H 1.096401 2.082704 2.713130 2.812386 4.147471 6 7 8 9 10 6 C 0.000000 7 C 1.396885 0.000000 8 C 2.427698 1.388157 0.000000 9 H 3.413883 2.158371 1.084318 0.000000 10 H 2.129944 1.082199 2.153260 2.502669 0.000000 11 C 1.518016 2.544419 3.824913 4.701460 2.718389 12 O 2.401731 2.774982 4.149318 4.789754 2.401943 13 H 3.180059 3.632326 5.020038 5.640509 3.186616 14 C 2.509438 3.452356 4.640966 5.490811 3.578158 15 C 3.756796 4.532429 5.799120 6.546850 4.389253 16 O 4.311863 4.953868 6.313554 6.978919 4.591067 17 C 4.972165 5.714445 6.865494 7.585732 5.607447 18 H 5.530903 6.050018 7.187216 7.782892 5.782762 19 H 4.945514 5.725658 6.729621 7.484150 5.786065 20 H 5.733021 6.593655 7.783767 8.548002 6.498221 21 H 2.681280 3.633972 4.591321 5.478063 3.976778 22 H 2.114468 3.318572 4.478434 5.419093 3.612610 23 H 2.141033 3.371641 3.848899 4.933063 4.256457 24 H 3.406327 3.860275 3.397309 4.286363 4.942253 25 H 6.045427 5.634807 4.366178 4.430273 6.518689 26 H 5.120479 5.038965 4.020360 4.449178 6.035045 27 H 5.109342 5.026778 4.010592 4.441294 6.023340 11 12 13 14 15 11 C 0.000000 12 O 1.423214 0.000000 13 H 1.902417 0.999268 0.000000 14 C 1.515722 2.435816 2.325071 0.000000 15 C 2.510701 2.838940 2.215489 1.371008 0.000000 16 O 2.897921 2.627804 1.693081 2.362880 1.293102 17 C 3.910632 4.334455 3.681792 2.499422 1.525358 18 H 4.528900 4.696267 3.982692 3.205771 2.156072 19 H 4.140417 4.837243 4.360903 2.625982 2.195217 20 H 4.534320 4.939530 4.195230 3.225258 2.151470 21 H 2.246168 3.369604 3.379918 1.082931 2.135846 22 H 1.110074 2.050982 2.437156 2.164072 3.015601 23 H 2.721369 4.036460 4.610120 3.228783 4.527945 24 H 4.675919 5.766249 6.526557 5.234352 6.603817 25 H 7.551210 8.270481 9.141881 8.172180 9.498866 26 H 6.554234 7.378355 8.262785 7.306151 8.668904 27 H 6.532900 7.478413 8.256981 6.937617 8.276625 16 17 18 19 20 16 O 0.000000 17 C 2.391120 0.000000 18 H 2.687521 1.095650 0.000000 19 H 3.321905 1.094055 1.782572 0.000000 20 H 2.672298 1.095405 1.760931 1.782602 0.000000 21 H 3.325132 2.695443 3.439029 2.359341 3.480582 22 H 3.277314 4.382975 5.151847 4.622793 4.785331 23 H 5.308620 5.474597 6.317262 5.189471 6.010553 24 H 7.436680 7.447606 8.151874 6.991333 8.138609 25 H 10.271931 10.307391 10.773765 9.820710 11.173742 26 H 9.399624 9.583292 10.188610 9.152665 10.342796 27 H 9.181519 8.954432 9.496891 8.372125 9.775338 21 22 23 24 25 21 H 0.000000 22 H 2.815194 0.000000 23 H 2.964203 2.498665 0.000000 24 H 4.755805 4.716561 2.451747 0.000000 25 H 7.694970 7.858114 5.958690 3.620070 0.000000 26 H 6.900793 6.647519 4.660812 2.325835 1.781192 27 H 6.320073 6.813177 4.664169 2.335084 1.781438 26 27 26 H 0.000000 27 H 1.782516 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.974152 -0.886702 0.041093 2 8 0 -4.139427 0.086891 0.628066 3 6 0 -2.811525 0.113940 0.238492 4 6 0 -2.250734 -0.742245 -0.704803 5 6 0 -0.897016 -0.615606 -1.026139 6 6 0 -0.082356 0.334793 -0.420054 7 6 0 -0.668608 1.185457 0.520141 8 6 0 -2.013900 1.082238 0.846508 9 1 0 -2.466745 1.746987 1.573685 10 1 0 -0.041784 1.935636 0.984338 11 6 0 1.395240 0.421606 -0.757016 12 8 0 1.876417 1.724345 -0.445763 13 1 0 2.850630 1.557736 -0.298493 14 6 0 2.192730 -0.658894 -0.054206 15 6 0 3.529817 -0.491661 0.198568 16 8 0 4.209841 0.571391 -0.083566 17 6 0 4.301671 -1.609693 0.892084 18 1 0 4.715484 -1.239621 1.836676 19 1 0 3.684076 -2.489788 1.094486 20 1 0 5.150076 -1.905557 0.265518 21 1 0 1.685913 -1.568645 0.242825 22 1 0 1.468028 0.293468 -1.857265 23 1 0 -0.470506 -1.280661 -1.770487 24 1 0 -2.845073 -1.498644 -1.200419 25 1 0 -5.961385 -0.747437 0.481600 26 1 0 -5.045111 -0.760113 -1.045791 27 1 0 -4.625256 -1.903775 0.255409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706688 0.2755683 0.2611142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.6199984212 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.29D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000020 -0.000405 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891735853 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0040 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 -0.000009718 -0.000017495 -0.000104896 2 8 0.000255446 0.000022359 0.000252914 3 6 -0.000070399 -0.000030480 -0.000176599 4 6 -0.000038588 0.000001799 -0.000145902 5 6 -0.000091888 0.000072408 -0.000003238 6 6 0.000014917 -0.000378611 -0.000724161 7 6 -0.000083650 -0.000189442 -0.000102196 8 6 0.000127755 0.000049576 0.000221098 9 1 0.000001301 -0.000007676 0.000037022 10 1 -0.000077538 0.000053170 0.000082153 11 6 -0.000353992 -0.000434288 -0.002540716 12 8 0.001415769 -0.001482511 0.002043492 13 1 0.000270953 0.001673243 0.001276219 14 6 -0.001267438 0.000820588 -0.001170179 15 6 0.000771463 0.000045413 0.002813586 16 8 -0.000970707 -0.000451172 -0.001297531 17 6 0.000356863 -0.000138800 0.000125460 18 1 0.000044207 0.000095013 -0.000119072 19 1 0.000018129 0.000060543 0.000067365 20 1 0.000082802 -0.000169735 -0.000087070 21 1 -0.000305206 0.000298507 -0.000268262 22 1 -0.000131359 0.000091385 -0.000165446 23 1 0.000051848 0.000014263 -0.000015323 24 1 0.000003088 0.000002820 0.000003128 25 1 0.000009915 -0.000000304 -0.000004603 26 1 -0.000013209 -0.000015344 0.000006933 27 1 -0.000010762 0.000014771 -0.000004177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813586 RMS 0.000668630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467686 RMS 0.000556266 Search for a local minimum. Step number 12 out of a maximum of 135 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 9 10 11 12 DE= -8.36D-05 DEPred=-1.64D-04 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.9826D+00 4.2055D-01 Trust test= 5.09D-01 RLast= 1.40D-01 DXMaxT set to 1.77D+00 ITU= 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00139 0.00444 0.00595 0.00852 0.01438 Eigenvalues --- 0.01519 0.02137 0.02146 0.02148 0.02153 Eigenvalues --- 0.02168 0.02179 0.02196 0.02203 0.02213 Eigenvalues --- 0.02238 0.02953 0.04948 0.05726 0.06612 Eigenvalues --- 0.06989 0.07425 0.08325 0.09997 0.10592 Eigenvalues --- 0.15528 0.15792 0.15918 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16034 Eigenvalues --- 0.16163 0.18620 0.20019 0.21974 0.22008 Eigenvalues --- 0.22943 0.23330 0.24046 0.24731 0.24992 Eigenvalues --- 0.25002 0.25581 0.27941 0.30683 0.31320 Eigenvalues --- 0.33806 0.33895 0.34143 0.34288 0.34304 Eigenvalues --- 0.34474 0.34964 0.35045 0.35340 0.35626 Eigenvalues --- 0.35687 0.35881 0.38032 0.42308 0.42487 Eigenvalues --- 0.42589 0.43789 0.46127 0.46468 0.47052 Eigenvalues --- 0.47951 0.50684 0.53108 0.67259 0.85850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-1.23821345D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68227 0.31773 Iteration 1 RMS(Cart)= 0.00985893 RMS(Int)= 0.00007899 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66524 0.00011 0.00026 0.00001 0.00028 2.66552 R2 2.05978 -0.00001 -0.00006 0.00002 -0.00005 2.05973 R3 2.07214 -0.00002 -0.00005 -0.00002 -0.00007 2.07207 R4 2.07190 -0.00002 -0.00004 -0.00001 -0.00006 2.07184 R5 2.61563 -0.00027 -0.00054 -0.00009 -0.00063 2.61500 R6 2.63028 -0.00001 0.00008 -0.00004 0.00004 2.63032 R7 2.63445 0.00012 0.00010 0.00008 0.00018 2.63463 R8 2.64011 0.00000 -0.00019 0.00018 -0.00000 2.64010 R9 2.04494 -0.00000 -0.00006 0.00003 -0.00002 2.04491 R10 2.62819 0.00007 0.00008 0.00001 0.00009 2.62828 R11 2.05126 0.00005 0.00006 -0.00001 0.00005 2.05131 R12 2.63973 -0.00001 -0.00002 -0.00004 -0.00006 2.63967 R13 2.86863 0.00028 -0.00057 0.00026 -0.00031 2.86833 R14 2.62324 -0.00026 -0.00027 -0.00003 -0.00030 2.62294 R15 2.04506 0.00009 0.00010 0.00000 0.00010 2.04516 R16 2.04906 0.00002 -0.00004 0.00004 0.00000 2.04906 R17 2.68948 0.00282 -0.00011 0.00453 0.00442 2.69391 R18 2.86430 -0.00099 0.00023 -0.00161 -0.00138 2.86292 R19 2.09774 0.00006 -0.00007 0.00002 -0.00005 2.09769 R20 1.88834 0.00022 0.00031 -0.00064 -0.00033 1.88802 R21 2.59083 0.00143 0.00326 0.00152 0.00478 2.59561 R22 2.04644 0.00005 -0.00024 0.00044 0.00020 2.04664 R23 2.44361 -0.00150 -0.00072 -0.00118 -0.00190 2.44171 R24 2.88251 0.00033 -0.00046 0.00082 0.00036 2.88286 R25 2.07048 -0.00016 -0.00030 -0.00017 -0.00047 2.07001 R26 2.06747 -0.00009 -0.00013 -0.00002 -0.00015 2.06732 R27 2.07002 0.00008 0.00038 -0.00017 0.00021 2.07022 A1 1.85423 0.00001 -0.00003 -0.00000 -0.00003 1.85420 A2 1.95102 -0.00000 -0.00004 -0.00004 -0.00008 1.95093 A3 1.95053 0.00001 -0.00003 0.00001 -0.00002 1.95050 A4 1.90416 -0.00001 0.00001 0.00001 0.00003 1.90419 A5 1.90471 -0.00001 -0.00000 0.00002 0.00002 1.90473 A6 1.89804 -0.00000 0.00009 0.00000 0.00009 1.89813 A7 2.05347 0.00005 0.00021 0.00000 0.00021 2.05368 A8 2.17154 0.00001 0.00003 -0.00001 0.00002 2.17156 A9 2.02609 -0.00011 -0.00016 -0.00007 -0.00023 2.02585 A10 2.08553 0.00010 0.00013 0.00008 0.00021 2.08575 A11 2.08347 -0.00013 -0.00003 -0.00021 -0.00024 2.08323 A12 2.11656 0.00007 0.00010 0.00000 0.00010 2.11666 A13 2.08311 0.00006 -0.00007 0.00021 0.00015 2.08326 A14 2.12855 -0.00001 -0.00025 0.00017 -0.00008 2.12848 A15 2.07477 0.00002 -0.00004 0.00015 0.00011 2.07489 A16 2.07986 -0.00001 0.00028 -0.00032 -0.00003 2.07982 A17 2.05288 0.00006 0.00037 -0.00007 0.00030 2.05318 A18 2.10890 0.00009 -0.00030 0.00030 0.00001 2.10890 A19 2.12127 -0.00016 -0.00006 -0.00025 -0.00031 2.12095 A20 2.11728 -0.00002 -0.00020 -0.00000 -0.00021 2.11707 A21 2.05754 0.00009 0.00021 0.00022 0.00044 2.05798 A22 2.10834 -0.00007 -0.00001 -0.00022 -0.00023 2.10811 A23 2.09854 -0.00001 -0.00002 0.00003 0.00002 2.09856 A24 2.07072 0.00004 0.00007 0.00003 0.00009 2.07081 A25 2.11393 -0.00003 -0.00005 -0.00006 -0.00011 2.11382 A26 1.91017 0.00152 0.00095 0.00155 0.00250 1.91267 A27 1.94813 -0.00082 0.00043 -0.00178 -0.00136 1.94677 A28 1.85171 -0.00026 0.00041 -0.00081 -0.00039 1.85132 A29 1.95328 -0.00089 -0.00252 -0.00017 -0.00269 1.95059 A30 1.87575 -0.00025 0.00025 -0.00046 -0.00021 1.87555 A31 1.92068 0.00077 0.00062 0.00170 0.00233 1.92301 A32 1.78158 0.00347 0.00051 0.00918 0.00969 1.79127 A33 2.10792 -0.00106 0.00040 -0.00279 -0.00235 2.10557 A34 2.07123 0.00002 -0.00081 0.00024 -0.00053 2.07070 A35 2.10404 0.00105 0.00028 0.00254 0.00286 2.10690 A36 2.18087 -0.00135 -0.00086 -0.00177 -0.00263 2.17824 A37 2.08050 0.00086 0.00065 0.00070 0.00135 2.08184 A38 2.02157 0.00049 0.00018 0.00119 0.00137 2.02294 A39 1.91295 -0.00006 0.00038 -0.00089 -0.00052 1.91244 A40 1.96935 -0.00007 -0.00003 -0.00063 -0.00066 1.96869 A41 1.90691 0.00026 0.00001 0.00146 0.00148 1.90839 A42 1.90225 0.00002 0.00057 -0.00016 0.00041 1.90266 A43 1.86694 -0.00004 -0.00052 0.00100 0.00049 1.86743 A44 1.90261 -0.00012 -0.00044 -0.00069 -0.00113 1.90148 D1 3.13297 0.00000 0.00009 0.00004 0.00013 3.13310 D2 -1.07483 -0.00000 0.00006 0.00004 0.00010 -1.07473 D3 1.05719 -0.00000 0.00012 0.00001 0.00013 1.05732 D4 0.01554 0.00000 -0.00017 -0.00003 -0.00020 0.01534 D5 -3.13332 -0.00000 -0.00012 -0.00008 -0.00020 -3.13351 D6 3.13379 0.00001 0.00011 0.00012 0.00023 3.13402 D7 0.00149 0.00000 0.00000 0.00006 0.00006 0.00155 D8 -0.00031 0.00001 0.00006 0.00017 0.00023 -0.00008 D9 -3.13261 0.00001 -0.00005 0.00011 0.00006 -3.13255 D10 3.14083 -0.00001 -0.00009 -0.00012 -0.00020 3.14063 D11 -0.00135 0.00000 -0.00008 0.00015 0.00007 -0.00128 D12 -0.00765 -0.00001 -0.00004 -0.00016 -0.00020 -0.00785 D13 3.13336 -0.00000 -0.00003 0.00010 0.00007 3.13343 D14 0.01231 -0.00001 -0.00002 -0.00021 -0.00023 0.01208 D15 -3.13048 -0.00000 0.00005 -0.00023 -0.00018 -3.13066 D16 -3.13840 -0.00000 0.00009 -0.00015 -0.00006 -3.13846 D17 0.00199 0.00000 0.00016 -0.00017 -0.00001 0.00199 D18 -0.01570 0.00000 -0.00004 0.00022 0.00019 -0.01552 D19 3.10810 -0.00001 0.00037 -0.00068 -0.00031 3.10779 D20 3.12710 -0.00001 -0.00011 0.00024 0.00013 3.12723 D21 -0.03228 -0.00002 0.00030 -0.00066 -0.00036 -0.03265 D22 0.00747 0.00000 0.00006 -0.00021 -0.00015 0.00732 D23 -3.12708 0.00002 -0.00014 0.00028 0.00014 -3.12695 D24 -3.11620 0.00001 -0.00035 0.00069 0.00035 -3.11586 D25 0.03243 0.00003 -0.00055 0.00119 0.00064 0.03306 D26 2.74946 0.00023 0.00666 -0.00987 -0.00321 2.74625 D27 -1.36169 -0.00038 0.00442 -0.01022 -0.00580 -1.36749 D28 0.73054 -0.00008 0.00568 -0.00966 -0.00398 0.72656 D29 -0.41063 0.00022 0.00709 -0.01080 -0.00372 -0.41435 D30 1.76141 -0.00040 0.00485 -0.01116 -0.00631 1.75510 D31 -2.42954 -0.00009 0.00611 -0.01060 -0.00449 -2.43403 D32 0.00402 0.00000 -0.00003 0.00019 0.00016 0.00418 D33 -3.13697 -0.00000 -0.00003 -0.00009 -0.00012 -3.13709 D34 3.13837 -0.00001 0.00019 -0.00032 -0.00013 3.13824 D35 -0.00262 -0.00002 0.00018 -0.00060 -0.00041 -0.00304 D36 2.70878 0.00034 0.01203 0.00544 0.01747 2.72625 D37 0.53975 0.00091 0.01255 0.00673 0.01928 0.55903 D38 -1.57088 0.00067 0.01314 0.00503 0.01817 -1.55271 D39 -2.71398 0.00007 0.01122 -0.00864 0.00258 -2.71139 D40 0.43043 -0.00014 0.00047 -0.00765 -0.00718 0.42325 D41 -0.56630 0.00079 0.01094 -0.00806 0.00288 -0.56342 D42 2.57811 0.00058 0.00018 -0.00707 -0.00689 2.57123 D43 1.51809 0.00041 0.01005 -0.00762 0.00243 1.52052 D44 -1.62068 0.00020 -0.00071 -0.00663 -0.00734 -1.62802 D45 0.03900 0.00004 -0.01039 0.00181 -0.00858 0.03043 D46 -3.12798 0.00015 -0.01182 0.00807 -0.00376 -3.13174 D47 -3.10546 0.00026 0.00059 0.00080 0.00139 -3.10408 D48 0.01074 0.00037 -0.00084 0.00705 0.00620 0.01694 D49 -2.08549 -0.00003 -0.01042 -0.01078 -0.02120 -2.10669 D50 0.03778 -0.00010 -0.00945 -0.01205 -0.02150 0.01628 D51 2.15722 -0.00010 -0.01002 -0.01232 -0.02234 2.13488 D52 1.03298 0.00004 -0.01174 -0.00512 -0.01686 1.01612 D53 -3.12693 -0.00002 -0.01077 -0.00640 -0.01716 3.13910 D54 -1.00749 -0.00003 -0.01134 -0.00667 -0.01800 -1.02549 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.039093 0.001800 NO RMS Displacement 0.009868 0.001200 NO Predicted change in Energy=-6.215609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085824 -0.149332 0.154941 2 8 0 -0.036948 -0.013140 1.558033 3 6 0 1.209819 0.016391 2.157694 4 6 0 2.416512 -0.061609 1.468342 5 6 0 3.617044 -0.012551 2.181192 6 6 0 3.646034 0.098284 3.567293 7 6 0 2.422653 0.179353 4.236597 8 6 0 1.219126 0.141912 3.546188 9 1 0 0.271256 0.209240 4.068447 10 1 0 2.440279 0.279672 5.314045 11 6 0 4.964250 0.105535 4.319714 12 8 0 4.787843 0.734455 5.586816 13 1 0 5.532823 0.347400 6.128465 14 6 0 5.532098 -1.291937 4.460509 15 6 0 6.395900 -1.596709 5.484016 16 8 0 6.767748 -0.771081 6.405740 17 6 0 6.959279 -3.010536 5.588847 18 1 0 6.678560 -3.446857 6.553587 19 1 0 6.610295 -3.666518 4.785926 20 1 0 8.053659 -2.967892 5.562982 21 1 0 5.237852 -2.046721 3.741697 22 1 0 5.653748 0.740987 3.725575 23 1 0 4.553665 -0.063680 1.634890 24 1 0 2.442858 -0.151109 0.390250 25 1 0 -1.142125 -0.159846 -0.113641 26 1 0 0.405136 0.689513 -0.352594 27 1 0 0.379204 -1.084344 -0.179025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410533 0.000000 3 C 2.391061 1.383796 0.000000 4 C 2.827437 2.455578 1.391905 0.000000 5 C 4.223225 3.706749 2.407514 1.397082 0.000000 6 C 5.062828 4.196892 2.815817 2.437804 1.390827 7 C 4.802124 3.641619 2.412335 2.778729 2.384971 8 C 3.645308 2.356804 1.394187 2.406781 2.763527 9 H 3.946088 2.539020 2.137538 3.381720 3.847755 10 H 5.760347 4.508882 3.397926 3.860890 3.359306 11 C 6.550842 5.714275 4.333362 3.827431 2.530253 12 O 7.351120 6.329976 5.007669 4.818585 3.677915 13 H 8.215773 7.213958 5.879197 5.620981 4.402356 14 C 7.169694 6.408898 5.069199 4.491508 3.240300 15 C 8.515086 7.700816 6.368827 5.858131 4.597852 16 O 9.296801 8.389197 7.039644 6.619253 5.324388 17 C 9.345977 8.612725 7.347884 6.805253 5.636538 18 H 9.877916 9.046769 7.824647 7.448804 6.347060 19 H 8.868744 8.243318 7.045322 6.448995 5.394039 20 H 10.170662 9.498847 8.206100 7.549171 6.313010 21 H 6.693761 6.060310 4.794847 4.131438 3.033157 22 H 6.817974 6.136038 4.767787 4.027276 2.664789 23 H 4.870570 4.591535 3.385417 2.143634 1.085504 24 H 2.539608 2.744484 2.161550 1.082121 2.146016 25 H 1.089963 2.009337 3.274395 3.895667 5.285607 26 H 1.096492 2.083184 2.720690 2.815249 4.150822 27 H 1.096372 2.082794 2.713263 2.812549 4.147647 6 7 8 9 10 6 C 0.000000 7 C 1.396854 0.000000 8 C 2.427392 1.387999 0.000000 9 H 3.413590 2.158165 1.084318 0.000000 10 H 2.130232 1.082252 2.153024 2.502226 0.000000 11 C 1.517854 2.544027 3.824345 4.700859 2.718353 12 O 2.405600 2.779452 4.153433 4.793835 2.406717 13 H 3.190867 3.644251 5.031735 5.652155 3.198702 14 C 2.507546 3.447243 4.636123 5.484862 3.571810 15 C 3.756140 4.527378 5.794564 6.540379 4.381397 16 O 4.307861 4.948572 6.308550 6.973405 4.585070 17 C 4.972829 5.708323 6.860010 7.576821 5.596637 18 H 5.539150 6.052321 7.192297 7.784376 5.778106 19 H 4.944252 5.712165 6.716084 7.464562 5.765445 20 H 5.728120 6.585794 7.774907 8.537775 6.489890 21 H 2.676817 3.622938 4.580229 5.464724 3.963685 22 H 2.114009 3.319119 4.478497 5.419551 3.614198 23 H 2.141076 3.371818 3.848958 4.933124 4.256815 24 H 3.406381 3.860569 3.397546 4.286588 4.942604 25 H 6.045029 5.634471 4.365881 4.429868 6.518173 26 H 5.120400 5.038979 4.020317 4.449067 6.034947 27 H 5.109373 5.026960 4.010784 4.441400 6.023487 11 12 13 14 15 11 C 0.000000 12 O 1.425555 0.000000 13 H 1.911375 0.999095 0.000000 14 C 1.514994 2.434903 2.338697 0.000000 15 C 2.510550 2.833857 2.222561 1.373538 0.000000 16 O 2.893539 2.618645 1.689059 2.362636 1.292095 17 C 3.911616 4.328983 3.688047 2.502713 1.525546 18 H 4.533050 4.689652 3.986205 3.215436 2.155673 19 H 4.141884 4.830251 4.367481 2.628124 2.194858 20 H 4.531680 4.936953 4.203040 3.222195 2.152798 21 H 2.245255 3.367776 3.393447 1.083037 2.139921 22 H 1.110049 2.052816 2.437912 2.165112 3.017902 23 H 2.721303 4.038512 4.617353 3.232656 4.534289 24 H 4.675892 5.769530 6.536321 5.235637 6.607780 25 H 7.550687 8.274026 9.152929 8.170051 9.498430 26 H 6.554160 7.381513 8.271297 7.306015 8.670761 27 H 6.532772 7.482583 8.270073 6.936908 8.278478 16 17 18 19 20 16 O 0.000000 17 C 2.391476 0.000000 18 H 2.681342 1.095401 0.000000 19 H 3.321467 1.093977 1.782565 0.000000 20 H 2.681378 1.095516 1.761137 1.781907 0.000000 21 H 3.326404 2.702630 3.455827 2.365957 3.477700 22 H 3.272710 4.387496 5.156155 4.633080 4.784499 23 H 5.306937 5.486776 6.336769 5.209528 6.009518 24 H 7.434726 7.456526 8.172505 7.003398 8.134648 25 H 10.268497 10.309100 10.789786 9.818478 11.165644 26 H 9.396343 9.588946 10.205918 9.158788 10.337822 27 H 9.179911 8.959685 9.517953 8.375252 9.768094 21 22 23 24 25 21 H 0.000000 22 H 2.818608 0.000000 23 H 2.973079 2.495723 0.000000 24 H 4.757892 4.714874 2.451995 0.000000 25 H 7.689476 7.857160 5.958913 3.620233 0.000000 26 H 6.899663 6.646957 4.661298 2.326108 1.781158 27 H 6.317017 6.811648 4.664566 2.335310 1.781407 26 27 26 H 0.000000 27 H 1.782517 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.975717 -0.881891 0.039105 2 8 0 -4.138006 0.086316 0.631067 3 6 0 -2.810946 0.113422 0.239828 4 6 0 -2.253038 -0.737808 -0.709670 5 6 0 -0.899465 -0.611493 -1.031732 6 6 0 -0.082551 0.333777 -0.420572 7 6 0 -0.665952 1.179540 0.525753 8 6 0 -2.010891 1.076596 0.852987 9 1 0 -2.461599 1.737448 1.585028 10 1 0 -0.037500 1.925928 0.993965 11 6 0 1.394757 0.419974 -0.758231 12 8 0 1.881603 1.722468 -0.444068 13 1 0 2.859434 1.564568 -0.313281 14 6 0 2.189958 -0.661413 -0.055762 15 6 0 3.528924 -0.491855 0.199243 16 8 0 4.206133 0.569807 -0.090187 17 6 0 4.302573 -1.606308 0.896920 18 1 0 4.732392 -1.226163 1.830005 19 1 0 3.680912 -2.478371 1.120144 20 1 0 5.139457 -1.918977 0.262871 21 1 0 1.679601 -1.567499 0.246749 22 1 0 1.466307 0.294144 -1.858801 23 1 0 -0.474824 -1.272556 -1.780728 24 1 0 -2.849364 -1.489990 -1.209273 25 1 0 -5.961964 -0.743375 0.481991 26 1 0 -5.048010 -0.748145 -1.046796 27 1 0 -4.628606 -1.900992 0.246421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721820 0.2754903 0.2612808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.6302254306 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.29D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000563 -0.000097 0.000181 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891803762 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0040 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 -0.000002764 -0.000004862 -0.000007370 2 8 0.000039783 0.000009321 0.000058997 3 6 0.000055828 -0.000019600 -0.000108908 4 6 -0.000099032 -0.000026760 -0.000050672 5 6 0.000044328 0.000098021 0.000097345 6 6 0.000004107 -0.000092510 -0.000220544 7 6 -0.000082794 -0.000158301 -0.000056873 8 6 0.000069305 0.000026841 0.000167547 9 1 -0.000009734 -0.000000910 0.000013374 10 1 -0.000026664 0.000040624 0.000056592 11 6 0.000343442 -0.000267329 -0.000827181 12 8 0.000125276 -0.000069377 0.000569305 13 1 0.000016137 0.000095378 -0.000081876 14 6 -0.000134078 -0.000005592 0.000398085 15 6 -0.000432594 0.000604566 0.000566427 16 8 -0.000034180 -0.000506114 -0.000379195 17 6 0.000211148 0.000036563 -0.000059785 18 1 0.000005806 0.000031320 -0.000028676 19 1 -0.000000205 0.000053661 0.000011864 20 1 0.000044503 -0.000085248 0.000005462 21 1 -0.000102684 0.000153752 -0.000084008 22 1 -0.000074436 0.000059912 -0.000035905 23 1 0.000035075 0.000026858 0.000000961 24 1 0.000006275 0.000000062 0.000002722 25 1 -0.000001558 -0.000000085 -0.000003162 26 1 -0.000001311 -0.000004542 -0.000001490 27 1 0.000001023 0.000004354 -0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827181 RMS 0.000192106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603693 RMS 0.000116146 Search for a local minimum. Step number 13 out of a maximum of 135 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 9 10 11 12 13 DE= -6.79D-05 DEPred=-6.22D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 2.9826D+00 1.8858D-01 Trust test= 1.09D+00 RLast= 6.29D-02 DXMaxT set to 1.77D+00 ITU= 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00166 0.00413 0.00581 0.00872 0.01438 Eigenvalues --- 0.01518 0.02137 0.02146 0.02148 0.02168 Eigenvalues --- 0.02169 0.02190 0.02202 0.02210 0.02233 Eigenvalues --- 0.02244 0.02926 0.04944 0.05718 0.06622 Eigenvalues --- 0.06984 0.07416 0.08297 0.09997 0.10593 Eigenvalues --- 0.15604 0.15777 0.15926 0.15992 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.16182 0.18499 0.20092 0.21988 0.22549 Eigenvalues --- 0.23022 0.23338 0.23977 0.24900 0.25002 Eigenvalues --- 0.25008 0.26345 0.27938 0.30777 0.31733 Eigenvalues --- 0.33812 0.33909 0.34209 0.34288 0.34304 Eigenvalues --- 0.34480 0.34957 0.35045 0.35340 0.35627 Eigenvalues --- 0.35693 0.35881 0.38115 0.42365 0.42497 Eigenvalues --- 0.42518 0.42993 0.46103 0.46450 0.47076 Eigenvalues --- 0.47946 0.50963 0.53908 0.67766 0.83595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-2.08076783D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28695 -0.07752 -0.20943 Iteration 1 RMS(Cart)= 0.01414165 RMS(Int)= 0.00004618 Iteration 2 RMS(Cart)= 0.00008876 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66552 0.00002 -0.00009 0.00009 -0.00001 2.66551 R2 2.05973 0.00000 0.00003 -0.00001 0.00002 2.05975 R3 2.07207 -0.00000 0.00001 -0.00002 -0.00001 2.07206 R4 2.07184 -0.00000 0.00001 -0.00001 -0.00000 2.07184 R5 2.61500 -0.00005 0.00017 -0.00022 -0.00004 2.61495 R6 2.63032 -0.00002 -0.00004 -0.00007 -0.00011 2.63021 R7 2.63463 0.00009 -0.00002 0.00029 0.00028 2.63491 R8 2.64010 0.00006 0.00012 0.00019 0.00031 2.64041 R9 2.04491 -0.00000 0.00003 -0.00003 0.00000 2.04491 R10 2.62828 -0.00008 -0.00003 -0.00026 -0.00029 2.62800 R11 2.05131 0.00003 -0.00002 0.00011 0.00009 2.05140 R12 2.63967 0.00003 -0.00000 0.00002 0.00002 2.63969 R13 2.86833 0.00000 0.00029 -0.00013 0.00016 2.86849 R14 2.62294 -0.00014 0.00009 -0.00041 -0.00032 2.62262 R15 2.04516 0.00006 -0.00003 0.00020 0.00016 2.04532 R16 2.04906 0.00002 0.00003 0.00002 0.00005 2.04912 R17 2.69391 0.00043 0.00134 0.00025 0.00159 2.69550 R18 2.86292 -0.00039 -0.00055 -0.00085 -0.00139 2.86153 R19 2.09769 0.00001 0.00003 0.00019 0.00021 2.09790 R20 1.88802 -0.00007 -0.00030 0.00017 -0.00013 1.88789 R21 2.59561 -0.00007 -0.00078 -0.00009 -0.00087 2.59474 R22 2.04664 -0.00002 0.00022 -0.00029 -0.00007 2.04657 R23 2.44171 -0.00060 -0.00007 -0.00074 -0.00081 2.44090 R24 2.88286 0.00006 0.00041 -0.00031 0.00010 2.88296 R25 2.07001 -0.00004 0.00006 -0.00004 0.00002 2.07002 R26 2.06732 -0.00004 0.00004 -0.00009 -0.00005 2.06727 R27 2.07022 0.00004 -0.00019 0.00003 -0.00016 2.07006 A1 1.85420 0.00000 0.00001 0.00002 0.00004 1.85424 A2 1.95093 0.00000 0.00001 -0.00000 0.00000 1.95094 A3 1.95050 0.00000 0.00001 0.00002 0.00003 1.95053 A4 1.90419 -0.00000 -0.00000 -0.00002 -0.00002 1.90416 A5 1.90473 -0.00000 0.00001 -0.00000 0.00000 1.90474 A6 1.89813 -0.00001 -0.00003 -0.00001 -0.00004 1.89809 A7 2.05368 0.00000 -0.00008 0.00008 0.00001 2.05369 A8 2.17156 0.00001 -0.00001 0.00002 0.00001 2.17157 A9 2.02585 -0.00005 0.00004 -0.00031 -0.00027 2.02558 A10 2.08575 0.00004 -0.00002 0.00029 0.00026 2.08601 A11 2.08323 -0.00004 -0.00005 -0.00020 -0.00025 2.08298 A12 2.11666 0.00003 -0.00004 0.00014 0.00011 2.11677 A13 2.08326 0.00001 0.00009 0.00005 0.00014 2.08340 A14 2.12848 -0.00003 0.00014 -0.00023 -0.00009 2.12839 A15 2.07489 0.00004 0.00006 0.00020 0.00026 2.07515 A16 2.07982 -0.00001 -0.00020 0.00003 -0.00017 2.07965 A17 2.05318 0.00006 -0.00016 0.00044 0.00028 2.05346 A18 2.10890 0.00004 0.00020 0.00016 0.00036 2.10926 A19 2.12095 -0.00010 -0.00005 -0.00063 -0.00068 2.12028 A20 2.11707 -0.00000 0.00007 -0.00015 -0.00007 2.11700 A21 2.05798 0.00003 -0.00002 0.00024 0.00022 2.05820 A22 2.10811 -0.00003 -0.00006 -0.00009 -0.00015 2.10795 A23 2.09856 -0.00003 0.00002 -0.00016 -0.00014 2.09842 A24 2.07081 0.00002 -0.00002 0.00014 0.00012 2.07093 A25 2.11382 0.00001 0.00000 0.00002 0.00002 2.11384 A26 1.91267 0.00034 0.00009 0.00045 0.00054 1.91321 A27 1.94677 -0.00018 -0.00067 -0.00158 -0.00226 1.94452 A28 1.85132 -0.00005 -0.00038 0.00042 0.00004 1.85136 A29 1.95059 -0.00035 0.00089 -0.00303 -0.00215 1.94844 A30 1.87555 -0.00002 -0.00022 0.00061 0.00039 1.87594 A31 1.92301 0.00028 0.00026 0.00341 0.00367 1.92667 A32 1.79127 -0.00003 0.00245 -0.00194 0.00051 1.79178 A33 2.10557 0.00007 -0.00094 0.00168 0.00072 2.10629 A34 2.07070 -0.00024 0.00038 -0.00231 -0.00195 2.06875 A35 2.10690 0.00017 0.00064 0.00064 0.00125 2.10815 A36 2.17824 0.00027 -0.00019 0.00166 0.00147 2.17970 A37 2.08184 -0.00009 -0.00004 -0.00065 -0.00070 2.08114 A38 2.02294 -0.00018 0.00028 -0.00097 -0.00070 2.02223 A39 1.91244 -0.00003 -0.00040 0.00009 -0.00030 1.91213 A40 1.96869 -0.00008 -0.00017 -0.00043 -0.00061 1.96808 A41 1.90839 0.00015 0.00042 0.00026 0.00068 1.90907 A42 1.90266 0.00003 -0.00026 0.00011 -0.00015 1.90251 A43 1.86743 -0.00003 0.00048 -0.00008 0.00040 1.86783 A44 1.90148 -0.00003 -0.00003 0.00007 0.00004 1.90151 D1 3.13310 -0.00000 -0.00002 -0.00017 -0.00020 3.13290 D2 -1.07473 -0.00000 -0.00001 -0.00019 -0.00020 -1.07493 D3 1.05732 -0.00000 -0.00004 -0.00019 -0.00023 1.05708 D4 0.01534 0.00000 0.00005 0.00018 0.00024 0.01558 D5 -3.13351 -0.00000 0.00002 -0.00005 -0.00003 -3.13354 D6 3.13402 -0.00000 -0.00001 -0.00028 -0.00029 3.13373 D7 0.00155 0.00000 0.00002 0.00015 0.00016 0.00171 D8 -0.00008 0.00000 0.00003 -0.00004 -0.00001 -0.00009 D9 -3.13255 0.00001 0.00005 0.00039 0.00044 -3.13211 D10 3.14063 -0.00000 -0.00000 -0.00024 -0.00024 3.14039 D11 -0.00128 0.00000 0.00007 0.00006 0.00013 -0.00115 D12 -0.00785 -0.00001 -0.00003 -0.00046 -0.00049 -0.00834 D13 3.13343 -0.00000 0.00004 -0.00016 -0.00012 3.13331 D14 0.01208 0.00001 -0.00005 0.00054 0.00049 0.01257 D15 -3.13066 0.00001 -0.00008 0.00070 0.00061 -3.13005 D16 -3.13846 0.00000 -0.00007 0.00012 0.00005 -3.13841 D17 0.00199 0.00000 -0.00011 0.00028 0.00017 0.00216 D18 -0.01552 -0.00001 0.00008 -0.00052 -0.00044 -0.01596 D19 3.10779 -0.00003 -0.00033 -0.00196 -0.00229 3.10550 D20 3.12723 -0.00001 0.00011 -0.00068 -0.00057 3.12666 D21 -0.03265 -0.00003 -0.00030 -0.00212 -0.00242 -0.03507 D22 0.00732 0.00000 -0.00008 0.00001 -0.00008 0.00724 D23 -3.12695 0.00001 0.00013 0.00062 0.00076 -3.12619 D24 -3.11586 0.00002 0.00033 0.00145 0.00177 -3.11408 D25 0.03306 0.00003 0.00055 0.00206 0.00261 0.03567 D26 2.74625 0.00008 -0.00531 -0.01280 -0.01811 2.72814 D27 -1.36749 -0.00025 -0.00458 -0.01748 -0.02205 -1.38955 D28 0.72656 -0.00004 -0.00488 -0.01396 -0.01885 0.70771 D29 -0.41435 0.00006 -0.00574 -0.01428 -0.02002 -0.43437 D30 1.75510 -0.00027 -0.00501 -0.01896 -0.02396 1.73113 D31 -2.43403 -0.00005 -0.00531 -0.01545 -0.02076 -2.45479 D32 0.00418 0.00001 0.00006 0.00048 0.00054 0.00473 D33 -3.13709 -0.00000 -0.00001 0.00018 0.00016 -3.13693 D34 3.13824 -0.00000 -0.00016 -0.00015 -0.00031 3.13793 D35 -0.00304 -0.00001 -0.00024 -0.00045 -0.00069 -0.00373 D36 2.72625 -0.00005 -0.00292 -0.00082 -0.00374 2.72251 D37 0.55903 0.00018 -0.00274 0.00301 0.00027 0.55930 D38 -1.55271 0.00006 -0.00344 0.00023 -0.00321 -1.55592 D39 -2.71139 0.00003 -0.00666 0.01286 0.00621 -2.70519 D40 0.42325 0.00006 -0.00237 0.01361 0.01124 0.43450 D41 -0.56342 0.00009 -0.00638 0.01007 0.00369 -0.55973 D42 2.57123 0.00011 -0.00210 0.01083 0.00873 2.57996 D43 1.52052 0.00002 -0.00592 0.01115 0.00523 1.52575 D44 -1.62802 0.00004 -0.00164 0.01190 0.01026 -1.61775 D45 0.03043 0.00005 0.00439 -0.00162 0.00277 0.03320 D46 -3.13174 0.00018 0.00671 0.00057 0.00729 -3.12445 D47 -3.10408 0.00003 0.00001 -0.00237 -0.00236 -3.10644 D48 0.01694 0.00016 0.00234 -0.00018 0.00215 0.01909 D49 -2.10669 -0.00004 0.00079 0.00205 0.00284 -2.10386 D50 0.01628 -0.00008 0.00006 0.00196 0.00202 0.01830 D51 2.13488 -0.00006 0.00019 0.00194 0.00214 2.13702 D52 1.01612 0.00008 0.00290 0.00408 0.00698 1.02310 D53 3.13910 0.00005 0.00217 0.00399 0.00616 -3.13793 D54 -1.02549 0.00006 0.00231 0.00397 0.00628 -1.01921 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.053459 0.001800 NO RMS Displacement 0.014150 0.001200 NO Predicted change in Energy=-1.036120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089299 -0.148014 0.158873 2 8 0 -0.036545 -0.023000 1.562860 3 6 0 1.212026 0.010774 2.158478 4 6 0 2.416818 -0.052404 1.464413 5 6 0 3.619382 -0.000020 2.173915 6 6 0 3.651884 0.099107 3.560673 7 6 0 2.430220 0.165345 4.234748 8 6 0 1.224855 0.125000 3.548065 9 1 0 0.278229 0.180950 4.073968 10 1 0 2.450548 0.257259 5.312984 11 6 0 4.972081 0.107344 4.309772 12 8 0 4.801609 0.746204 5.573658 13 1 0 5.544437 0.357916 6.117253 14 6 0 5.529918 -1.292134 4.462261 15 6 0 6.388390 -1.596074 5.489874 16 8 0 6.762146 -0.769420 6.409305 17 6 0 6.948471 -3.010919 5.599263 18 1 0 6.660162 -3.445975 6.562344 19 1 0 6.602829 -3.666367 4.794496 20 1 0 8.043011 -2.971083 5.580250 21 1 0 5.235319 -2.047490 3.744251 22 1 0 5.662531 0.735610 3.708922 23 1 0 4.554779 -0.038940 1.624421 24 1 0 2.440208 -0.132464 0.385511 25 1 0 -1.146425 -0.164299 -0.106198 26 1 0 0.393553 0.698658 -0.343412 27 1 0 0.381608 -1.076683 -0.184422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410529 0.000000 3 C 2.391042 1.383774 0.000000 4 C 2.827402 2.455513 1.391848 0.000000 5 C 4.223342 3.706713 2.407430 1.397247 0.000000 6 C 5.062585 4.196508 2.815469 2.437755 1.390676 7 C 4.801972 3.641344 2.412216 2.778912 2.385054 8 C 3.645293 2.356708 1.394333 2.407042 2.763635 9 H 3.946044 2.538964 2.137765 3.381981 3.847890 10 H 5.760203 4.508615 3.397882 3.861157 3.359482 11 C 6.550782 5.713917 4.333060 3.827657 2.530455 12 O 7.351225 6.331343 5.008934 4.817768 3.675970 13 H 8.215671 7.213526 5.878962 5.621324 4.402711 14 C 7.169642 6.403338 5.064502 4.496155 3.249035 15 C 8.513337 7.692580 6.361989 5.861794 4.605472 16 O 9.294964 8.382563 7.034349 6.621778 5.329865 17 C 9.344746 8.602944 7.340057 6.810703 5.646357 18 H 9.870979 9.030918 7.811872 7.450584 6.354467 19 H 8.868618 8.234007 7.037806 6.455452 5.404674 20 H 10.173274 9.492620 8.201363 7.557304 6.324462 21 H 6.694364 6.053889 4.789365 4.137871 3.044559 22 H 6.816685 6.136818 4.768255 4.024107 2.659296 23 H 4.871056 4.591764 3.385511 2.143982 1.085553 24 H 2.539688 2.744528 2.161564 1.082121 2.146249 25 H 1.089974 2.009367 3.274401 3.895644 5.285719 26 H 1.096490 2.083182 2.720760 2.815303 4.151032 27 H 1.096371 2.082809 2.713178 2.812452 4.147788 6 7 8 9 10 6 C 0.000000 7 C 1.396864 0.000000 8 C 2.427201 1.387828 0.000000 9 H 3.413462 2.158046 1.084346 0.000000 10 H 2.130450 1.082338 2.152849 2.501991 0.000000 11 C 1.517938 2.543629 3.823900 4.700348 2.717910 12 O 2.406805 2.784522 4.157173 4.798911 2.415472 13 H 3.191370 3.644071 5.031279 5.651485 3.198301 14 C 2.505079 3.432803 4.623591 5.468180 3.550615 15 C 3.752855 4.510548 5.778824 6.518947 4.355769 16 O 4.306132 4.936402 6.296688 6.956881 4.565727 17 C 4.969466 5.689037 6.841139 7.550277 5.567248 18 H 5.534201 6.029241 7.168006 7.750851 5.744188 19 H 4.940566 5.692627 6.697063 7.437848 5.736297 20 H 5.725972 6.568940 7.759044 8.514461 6.462914 21 H 2.673733 3.606356 4.565306 5.444943 3.940525 22 H 2.114193 3.324083 4.482375 5.425091 3.621970 23 H 2.140875 3.371838 3.849114 4.933307 4.256879 24 H 3.406382 3.860753 3.397810 4.286851 4.942872 25 H 6.044758 5.634259 4.365810 4.429743 6.517934 26 H 5.120358 5.039046 4.020415 4.449108 6.034972 27 H 5.109103 5.026779 4.010806 4.441420 6.023404 11 12 13 14 15 11 C 0.000000 12 O 1.426398 0.000000 13 H 1.912424 0.999028 0.000000 14 C 1.514256 2.433200 2.337066 0.000000 15 C 2.510020 2.830399 2.218995 1.373078 0.000000 16 O 2.895010 2.615173 1.684932 2.362752 1.291666 17 C 3.910558 4.327314 3.686282 2.501857 1.525597 18 H 4.533186 4.691065 3.989052 3.213539 2.155502 19 H 4.139467 4.829314 4.366318 2.626500 2.194459 20 H 4.530059 4.932034 4.196842 3.222484 2.153274 21 H 2.243305 3.367426 3.393033 1.083000 2.140222 22 H 1.110162 2.053908 2.440626 2.167222 3.022484 23 H 2.721516 4.034086 4.617625 3.251880 4.552859 24 H 4.676293 5.767594 6.536787 5.245096 6.617010 25 H 7.550543 8.274593 9.152688 8.168010 9.494179 26 H 6.554746 7.378681 8.269698 7.310266 8.673586 27 H 6.532392 7.484304 8.271880 6.938529 8.279423 16 17 18 19 20 16 O 0.000000 17 C 2.390649 0.000000 18 H 2.682866 1.095409 0.000000 19 H 3.320435 1.093952 1.782455 0.000000 20 H 2.678669 1.095430 1.761335 1.781840 0.000000 21 H 3.326737 2.702620 3.453634 2.365134 3.479519 22 H 3.281209 4.389021 5.159742 4.630338 4.786243 23 H 5.319886 5.510153 6.357957 5.234703 6.034385 24 H 7.441166 7.469481 8.181726 7.018193 8.150734 25 H 10.264670 10.304508 10.778760 9.814898 11.165100 26 H 9.397522 9.593920 10.204795 9.165514 10.347511 27 H 9.180573 8.961918 9.515916 8.378525 9.773295 21 22 23 24 25 21 H 0.000000 22 H 2.815920 0.000000 23 H 2.998514 2.484389 0.000000 24 H 4.770860 4.709775 2.452561 0.000000 25 H 7.687589 7.856645 5.959403 3.620322 0.000000 26 H 6.906013 6.647173 4.661783 2.326132 1.781150 27 H 6.319450 6.806665 4.665210 2.335425 1.781417 26 27 26 H 0.000000 27 H 1.782486 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.977836 -0.871316 0.036882 2 8 0 -4.133310 0.083087 0.641433 3 6 0 -2.808016 0.111482 0.244419 4 6 0 -2.258206 -0.725314 -0.722391 5 6 0 -0.905521 -0.598526 -1.048687 6 6 0 -0.082144 0.332404 -0.424669 7 6 0 -0.657562 1.163868 0.539068 8 6 0 -2.001292 1.060889 0.870508 9 1 0 -2.445930 1.710743 1.616022 10 1 0 -0.024065 1.899849 1.017052 11 6 0 1.394648 0.417392 -0.765253 12 8 0 1.883852 1.720476 -0.453385 13 1 0 2.861205 1.561530 -0.320815 14 6 0 2.188095 -0.660995 -0.057795 15 6 0 3.525339 -0.489994 0.202739 16 8 0 4.203665 0.571677 -0.082094 17 6 0 4.298082 -1.607135 0.897224 18 1 0 4.721212 -1.231984 1.835383 19 1 0 3.676903 -2.481827 1.111189 20 1 0 5.139265 -1.914006 0.266186 21 1 0 1.677053 -1.568442 0.239302 22 1 0 1.464138 0.289627 -1.865847 23 1 0 -0.486829 -1.247566 -1.811490 24 1 0 -2.859996 -1.466094 -1.232372 25 1 0 -5.961383 -0.736563 0.486905 26 1 0 -5.054820 -0.718454 -1.046168 27 1 0 -4.633924 -1.895259 0.224750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9717431 0.2754602 0.2618011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.7766398638 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.27D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002862 -0.000184 0.000367 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891817549 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0040 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 -0.000010113 -0.000001154 -0.000011888 2 8 0.000027002 0.000000367 0.000037006 3 6 0.000061159 -0.000009423 -0.000160054 4 6 -0.000140783 -0.000016379 -0.000006613 5 6 0.000056284 0.000073280 0.000136224 6 6 0.000051505 0.000081474 -0.000172419 7 6 -0.000137311 -0.000104146 -0.000007547 8 6 0.000071087 -0.000002188 0.000188697 9 1 0.000000941 0.000007034 -0.000014869 10 1 -0.000005775 0.000023211 0.000021872 11 6 -0.000138829 -0.000015625 -0.000147951 12 8 -0.000143597 0.000273953 -0.000173828 13 1 0.000036011 -0.000129755 0.000139684 14 6 -0.000134327 0.000191757 -0.000110119 15 6 0.000306800 0.000058343 0.000330886 16 8 0.000049327 -0.000189142 -0.000106432 17 6 -0.000120030 -0.000113467 0.000044179 18 1 0.000075829 -0.000035898 0.000006732 19 1 -0.000005072 -0.000002388 0.000025867 20 1 0.000034835 0.000006797 0.000003646 21 1 0.000048540 0.000026343 -0.000050845 22 1 -0.000002116 -0.000147234 0.000024610 23 1 0.000010367 0.000027570 -0.000006763 24 1 0.000000215 -0.000003055 0.000004674 25 1 0.000004122 -0.000000371 0.000001869 26 1 0.000001643 -0.000000289 0.000000389 27 1 0.000002284 0.000000386 0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330886 RMS 0.000098470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502330 RMS 0.000091140 Search for a local minimum. Step number 14 out of a maximum of 135 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 9 10 11 12 13 14 DE= -1.38D-05 DEPred=-1.04D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 2.9826D+00 1.7148D-01 Trust test= 1.33D+00 RLast= 5.72D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00132 0.00211 0.00567 0.00901 0.01438 Eigenvalues --- 0.01512 0.02128 0.02147 0.02148 0.02166 Eigenvalues --- 0.02168 0.02190 0.02202 0.02209 0.02236 Eigenvalues --- 0.02292 0.03218 0.05106 0.05843 0.06693 Eigenvalues --- 0.07010 0.07434 0.08482 0.09997 0.10593 Eigenvalues --- 0.15620 0.15883 0.15929 0.15971 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16043 Eigenvalues --- 0.16238 0.18801 0.20392 0.21990 0.22775 Eigenvalues --- 0.23157 0.23731 0.24011 0.24727 0.24993 Eigenvalues --- 0.25002 0.26495 0.27965 0.30789 0.32069 Eigenvalues --- 0.33838 0.33951 0.34230 0.34288 0.34304 Eigenvalues --- 0.34480 0.34939 0.35046 0.35338 0.35628 Eigenvalues --- 0.35683 0.35881 0.37622 0.42380 0.42469 Eigenvalues --- 0.42550 0.43056 0.46110 0.46442 0.47086 Eigenvalues --- 0.47918 0.51018 0.55616 0.76942 0.87048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-2.06358748D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45229 -1.12819 -0.23270 -0.09139 Iteration 1 RMS(Cart)= 0.02503425 RMS(Int)= 0.00014719 Iteration 2 RMS(Cart)= 0.00024338 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66551 0.00001 0.00000 -0.00006 -0.00006 2.66546 R2 2.05975 -0.00000 0.00003 -0.00002 0.00002 2.05977 R3 2.07206 0.00000 -0.00002 0.00002 0.00001 2.07207 R4 2.07184 -0.00000 -0.00001 0.00002 0.00001 2.07185 R5 2.61495 -0.00004 -0.00011 0.00015 0.00004 2.61499 R6 2.63021 -0.00007 -0.00017 -0.00015 -0.00031 2.62990 R7 2.63491 0.00010 0.00043 -0.00001 0.00042 2.63533 R8 2.64041 0.00008 0.00050 -0.00001 0.00049 2.64090 R9 2.04491 -0.00000 0.00001 -0.00003 -0.00002 2.04490 R10 2.62800 -0.00010 -0.00041 -0.00013 -0.00054 2.62745 R11 2.05140 0.00001 0.00013 -0.00004 0.00009 2.05149 R12 2.63969 0.00009 0.00001 0.00022 0.00023 2.63992 R13 2.86849 -0.00000 0.00029 0.00017 0.00047 2.86896 R14 2.62262 -0.00012 -0.00049 0.00005 -0.00044 2.62218 R15 2.04532 0.00002 0.00024 -0.00009 0.00015 2.04547 R16 2.04912 -0.00001 0.00009 -0.00009 0.00000 2.04912 R17 2.69550 0.00005 0.00378 -0.00177 0.00201 2.69751 R18 2.86153 0.00016 -0.00254 0.00101 -0.00153 2.86000 R19 2.09790 -0.00010 0.00031 -0.00068 -0.00036 2.09754 R20 1.88789 0.00015 -0.00038 -0.00038 -0.00076 1.88713 R21 2.59474 0.00050 -0.00065 0.00215 0.00150 2.59624 R22 2.04657 0.00000 0.00003 0.00009 0.00012 2.04670 R23 2.44090 -0.00018 -0.00158 0.00034 -0.00125 2.43965 R24 2.88296 0.00013 0.00039 0.00059 0.00098 2.88394 R25 2.07002 -0.00000 -0.00005 0.00007 0.00002 2.07004 R26 2.06727 -0.00002 -0.00008 0.00004 -0.00004 2.06723 R27 2.07006 0.00004 -0.00028 0.00001 -0.00027 2.06979 A1 1.85424 0.00000 0.00005 0.00002 0.00007 1.85430 A2 1.95094 -0.00000 -0.00001 0.00002 0.00001 1.95095 A3 1.95053 -0.00000 0.00004 -0.00003 0.00001 1.95054 A4 1.90416 0.00000 -0.00003 0.00000 -0.00003 1.90413 A5 1.90474 0.00000 0.00001 -0.00001 -0.00000 1.90474 A6 1.89809 -0.00000 -0.00006 0.00001 -0.00005 1.89803 A7 2.05369 -0.00001 0.00002 -0.00008 -0.00006 2.05362 A8 2.17157 0.00001 0.00001 -0.00001 0.00001 2.17158 A9 2.02558 -0.00002 -0.00043 0.00011 -0.00032 2.02526 A10 2.08601 0.00002 0.00041 -0.00010 0.00031 2.08632 A11 2.08298 -0.00001 -0.00044 0.00016 -0.00027 2.08271 A12 2.11677 0.00000 0.00016 -0.00007 0.00009 2.11686 A13 2.08340 0.00000 0.00027 -0.00009 0.00018 2.08358 A14 2.12839 -0.00002 -0.00008 0.00005 -0.00003 2.12835 A15 2.07515 0.00001 0.00042 -0.00017 0.00025 2.07540 A16 2.07965 0.00001 -0.00034 0.00012 -0.00022 2.07943 A17 2.05346 0.00002 0.00040 -0.00018 0.00022 2.05369 A18 2.10926 0.00007 0.00061 0.00016 0.00076 2.11003 A19 2.12028 -0.00010 -0.00106 0.00002 -0.00105 2.11923 A20 2.11700 0.00000 -0.00012 0.00009 -0.00002 2.11698 A21 2.05820 0.00001 0.00040 -0.00002 0.00038 2.05858 A22 2.10795 -0.00001 -0.00029 -0.00007 -0.00037 2.10758 A23 2.09842 -0.00002 -0.00019 -0.00002 -0.00021 2.09820 A24 2.07093 -0.00000 0.00018 -0.00011 0.00007 2.07100 A25 2.11384 0.00002 0.00001 0.00013 0.00014 2.11398 A26 1.91321 -0.00019 0.00132 -0.00157 -0.00026 1.91295 A27 1.94452 0.00003 -0.00384 0.00205 -0.00179 1.94273 A28 1.85136 0.00007 -0.00019 0.00081 0.00062 1.85198 A29 1.94844 0.00018 -0.00327 0.00288 -0.00040 1.94805 A30 1.87594 0.00002 0.00042 -0.00014 0.00029 1.87622 A31 1.92667 -0.00011 0.00590 -0.00425 0.00166 1.92833 A32 1.79178 0.00005 0.00373 -0.00116 0.00258 1.79436 A33 2.10629 0.00048 0.00017 0.00154 0.00170 2.10799 A34 2.06875 -0.00026 -0.00277 0.00106 -0.00173 2.06701 A35 2.10815 -0.00023 0.00266 -0.00261 0.00003 2.10818 A36 2.17970 0.00018 0.00153 -0.00027 0.00125 2.18095 A37 2.08114 -0.00007 -0.00077 -0.00020 -0.00097 2.08017 A38 2.02223 -0.00011 -0.00063 0.00037 -0.00026 2.02197 A39 1.91213 0.00010 -0.00072 0.00060 -0.00012 1.91201 A40 1.96808 0.00001 -0.00109 0.00065 -0.00043 1.96765 A41 1.90907 -0.00003 0.00146 -0.00114 0.00032 1.90938 A42 1.90251 -0.00003 -0.00025 -0.00026 -0.00051 1.90199 A43 1.86783 -0.00005 0.00089 -0.00034 0.00055 1.86838 A44 1.90151 0.00000 -0.00019 0.00044 0.00025 1.90177 D1 3.13290 -0.00000 -0.00027 -0.00002 -0.00029 3.13262 D2 -1.07493 0.00000 -0.00028 0.00000 -0.00027 -1.07521 D3 1.05708 -0.00000 -0.00033 0.00000 -0.00033 1.05676 D4 0.01558 0.00000 0.00033 -0.00007 0.00026 0.01583 D5 -3.13354 -0.00000 -0.00007 0.00008 0.00001 -3.13353 D6 3.13373 0.00000 -0.00038 0.00018 -0.00019 3.13354 D7 0.00171 0.00000 0.00025 -0.00002 0.00024 0.00195 D8 -0.00009 0.00000 0.00004 0.00002 0.00006 -0.00003 D9 -3.13211 0.00000 0.00067 -0.00018 0.00049 -3.13162 D10 3.14039 -0.00000 -0.00039 0.00011 -0.00028 3.14011 D11 -0.00115 -0.00000 0.00023 -0.00033 -0.00009 -0.00124 D12 -0.00834 -0.00000 -0.00077 0.00026 -0.00051 -0.00885 D13 3.13331 -0.00001 -0.00015 -0.00018 -0.00032 3.13298 D14 0.01257 0.00001 0.00064 -0.00016 0.00048 0.01305 D15 -3.13005 0.00001 0.00082 -0.00025 0.00056 -3.12949 D16 -3.13841 0.00000 0.00002 0.00004 0.00006 -3.13835 D17 0.00216 0.00001 0.00020 -0.00006 0.00014 0.00230 D18 -0.01596 -0.00001 -0.00057 0.00002 -0.00055 -0.01651 D19 3.10550 -0.00003 -0.00354 -0.00026 -0.00379 3.10171 D20 3.12666 -0.00001 -0.00075 0.00011 -0.00064 3.12603 D21 -0.03507 -0.00003 -0.00371 -0.00016 -0.00388 -0.03894 D22 0.00724 0.00001 -0.00018 0.00027 0.00009 0.00733 D23 -3.12619 0.00001 0.00118 -0.00001 0.00118 -3.12501 D24 -3.11408 0.00002 0.00279 0.00054 0.00333 -3.11075 D25 0.03567 0.00003 0.00415 0.00027 0.00442 0.04009 D26 2.72814 -0.00011 -0.02926 -0.00322 -0.03248 2.69566 D27 -1.38955 0.00001 -0.03518 0.00077 -0.03441 -1.42396 D28 0.70771 -0.00007 -0.03030 -0.00272 -0.03302 0.67469 D29 -0.43437 -0.00012 -0.03232 -0.00351 -0.03583 -0.47019 D30 1.73113 -0.00001 -0.03824 0.00048 -0.03776 1.69338 D31 -2.45479 -0.00009 -0.03336 -0.00301 -0.03637 -2.49117 D32 0.00473 -0.00000 0.00085 -0.00041 0.00044 0.00516 D33 -3.13693 0.00000 0.00021 0.00004 0.00025 -3.13668 D34 3.13793 -0.00000 -0.00055 -0.00013 -0.00068 3.13725 D35 -0.00373 0.00000 -0.00119 0.00032 -0.00087 -0.00459 D36 2.72251 -0.00006 -0.00323 -0.00790 -0.01113 2.71137 D37 0.55930 -0.00009 0.00303 -0.01141 -0.00838 0.55092 D38 -1.55592 -0.00007 -0.00255 -0.00782 -0.01038 -1.56630 D39 -2.70519 -0.00000 0.00662 0.00352 0.01014 -2.69505 D40 0.43450 0.00003 0.01386 -0.00428 0.00957 0.44407 D41 -0.55973 -0.00009 0.00315 0.00507 0.00822 -0.55150 D42 2.57996 -0.00006 0.01039 -0.00274 0.00765 2.58761 D43 1.52575 -0.00003 0.00549 0.00394 0.00943 1.53518 D44 -1.61775 -0.00000 0.01273 -0.00387 0.00886 -1.60889 D45 0.03320 -0.00005 0.00424 -0.00625 -0.00202 0.03118 D46 -3.12445 -0.00005 0.01277 -0.01380 -0.00103 -3.12548 D47 -3.10644 -0.00009 -0.00315 0.00173 -0.00143 -3.10787 D48 0.01909 -0.00008 0.00538 -0.00582 -0.00045 0.01865 D49 -2.10386 -0.00005 0.00025 0.00331 0.00356 -2.10030 D50 0.01830 -0.00001 -0.00132 0.00384 0.00252 0.02083 D51 2.13702 -0.00002 -0.00125 0.00403 0.00278 2.13980 D52 1.02310 -0.00004 0.00805 -0.00358 0.00447 1.02757 D53 -3.13793 -0.00000 0.00648 -0.00305 0.00343 -3.13449 D54 -1.01921 -0.00001 0.00655 -0.00285 0.00369 -1.01552 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.097714 0.001800 NO RMS Displacement 0.025054 0.001200 NO Predicted change in Energy=-9.985262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095465 -0.144802 0.165012 2 8 0 -0.036291 -0.040571 1.570409 3 6 0 1.215188 0.000893 2.159450 4 6 0 2.416509 -0.035150 1.457801 5 6 0 3.622408 0.022793 2.161700 6 6 0 3.661239 0.100468 3.549373 7 6 0 2.442590 0.139748 4.231224 8 6 0 1.234157 0.094021 3.550765 9 1 0 0.289820 0.129242 4.082550 10 1 0 2.467471 0.216053 5.310663 11 6 0 4.984880 0.110416 4.292855 12 8 0 4.823057 0.766660 5.550156 13 1 0 5.558224 0.374682 6.100732 14 6 0 5.531481 -1.290754 4.461591 15 6 0 6.383249 -1.593258 5.496239 16 8 0 6.762002 -0.763021 6.409449 17 6 0 6.929508 -3.012908 5.619633 18 1 0 6.630023 -3.438412 6.583583 19 1 0 6.582643 -3.670648 4.817295 20 1 0 8.024341 -2.983756 5.607699 21 1 0 5.233456 -2.049818 3.748827 22 1 0 5.676920 0.726340 3.681504 23 1 0 4.555345 0.005665 1.606845 24 1 0 2.434773 -0.097912 0.377665 25 1 0 -1.153779 -0.171565 -0.094443 26 1 0 0.372869 0.716007 -0.326894 27 1 0 0.386126 -1.061530 -0.195158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410499 0.000000 3 C 2.390988 1.383796 0.000000 4 C 2.827249 2.455390 1.391683 0.000000 5 C 4.223438 3.706713 2.407320 1.397506 0.000000 6 C 5.062300 4.196180 2.815132 2.437708 1.390388 7 C 4.801747 3.641058 2.412062 2.779055 2.385074 8 C 3.645305 2.356685 1.394557 2.407309 2.763750 9 H 3.945967 2.538905 2.138012 3.382180 3.848004 10 H 5.759912 4.508235 3.397742 3.861379 3.359642 11 C 6.550887 5.713726 4.332896 3.828218 2.530974 12 O 7.349993 6.332715 5.009990 4.814742 3.671039 13 H 8.213819 7.210746 5.876681 5.620955 4.403087 14 C 7.171911 6.397029 5.059504 4.505812 3.264883 15 C 8.514326 7.683325 6.354867 5.871262 4.620933 16 O 9.295162 8.375860 7.029452 6.628116 5.340217 17 C 9.345008 8.587978 7.328663 6.823126 5.666542 18 H 9.862967 9.006497 7.792445 7.457180 6.370145 19 H 8.869749 8.217665 7.025234 6.469908 5.427401 20 H 10.179084 9.483451 8.195310 7.573883 6.347540 21 H 6.698524 6.045893 4.783096 4.152454 3.067599 22 H 6.815059 6.138865 4.769693 4.019329 2.650623 23 H 4.871504 4.592013 3.385563 2.144411 1.085601 24 H 2.539591 2.744464 2.161459 1.082112 2.146585 25 H 1.089983 2.009396 3.274414 3.895514 5.285822 26 H 1.096494 2.083166 2.720808 2.815286 4.151283 27 H 1.096377 2.082791 2.712980 2.812149 4.147777 6 7 8 9 10 6 C 0.000000 7 C 1.396986 0.000000 8 C 2.427092 1.387598 0.000000 9 H 3.413440 2.157923 1.084347 0.000000 10 H 2.130865 1.082418 2.152487 2.501592 0.000000 11 C 1.518186 2.543206 3.823466 4.699805 2.717432 12 O 2.407647 2.792709 4.162957 4.807328 2.430907 13 H 3.191108 3.641075 5.027789 5.647068 3.194076 14 C 2.503087 3.411840 4.605888 5.443810 3.518458 15 C 3.750778 4.486911 5.757164 6.488097 4.317565 16 O 4.305853 4.921074 6.282011 6.935397 4.539704 17 C 4.965951 5.656797 6.809570 7.504744 5.516469 18 H 5.526643 5.989275 7.126812 7.692951 5.683510 19 H 4.935943 5.657087 6.662067 7.387735 5.681945 20 H 5.725888 6.542699 7.733711 8.475827 6.419175 21 H 2.671213 3.579922 4.541990 5.412875 3.901818 22 H 2.114744 3.332743 4.489439 5.434907 3.635260 23 H 2.140521 3.371807 3.849276 4.933466 4.256965 24 H 3.406363 3.860889 3.398070 4.287027 4.943087 25 H 6.044485 5.634020 4.365812 4.429643 6.517582 26 H 5.120324 5.039073 4.020562 4.449089 6.034846 27 H 5.108632 5.026427 4.010784 4.441396 6.023145 11 12 13 14 15 11 C 0.000000 12 O 1.427462 0.000000 13 H 1.914935 0.998624 0.000000 14 C 1.513447 2.433062 2.336916 0.000000 15 C 2.511191 2.829544 2.217852 1.373869 0.000000 16 O 2.898452 2.614921 1.684861 2.363649 1.291007 17 C 3.911147 4.327481 3.686142 2.502270 1.526116 18 H 4.533003 4.692092 3.990186 3.212800 2.155877 19 H 4.138155 4.829381 4.365929 2.625902 2.194600 20 H 4.532222 4.931242 4.195702 3.223999 2.153854 21 H 2.241511 3.368347 3.393395 1.083065 2.141010 22 H 1.109970 2.054889 2.447532 2.167569 3.028647 23 H 2.722155 4.024983 4.619195 3.283766 4.585322 24 H 4.677089 5.762469 6.537031 5.262216 6.635234 25 H 7.550565 8.274318 9.150386 8.167174 9.491246 26 H 6.555873 7.372005 8.265517 7.319013 8.681374 27 H 6.531788 7.485804 8.273543 6.943524 8.284939 16 17 18 19 20 16 O 0.000000 17 C 2.390368 0.000000 18 H 2.684299 1.095420 0.000000 19 H 3.319852 1.093930 1.782120 0.000000 20 H 2.677306 1.095286 1.761586 1.781867 0.000000 21 H 3.327342 2.702601 3.451730 2.364110 3.480902 22 H 3.292002 4.394007 5.164846 4.630751 4.794312 23 H 5.340900 5.554359 6.397959 5.285092 6.080905 24 H 7.453167 7.495204 8.201981 7.048375 8.180747 25 H 10.262067 10.298710 10.763638 9.809230 11.165157 26 H 9.401428 9.604973 10.206168 9.179690 10.365937 27 H 9.184864 8.968585 9.517728 8.386239 9.783170 21 22 23 24 25 21 H 0.000000 22 H 2.812160 0.000000 23 H 3.045149 2.466073 0.000000 24 H 4.796592 4.701730 2.453250 0.000000 25 H 7.687349 7.856364 5.959856 3.620223 0.000000 26 H 6.920014 6.648332 4.662299 2.326008 1.781143 27 H 6.326795 6.798344 4.665672 2.335303 1.781429 26 27 26 H 0.000000 27 H 1.782461 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.982007 -0.853798 0.029553 2 8 0 -4.126327 0.074198 0.658950 3 6 0 -2.803915 0.106903 0.252690 4 6 0 -2.267487 -0.700542 -0.745839 5 6 0 -0.916237 -0.571601 -1.078284 6 6 0 -0.081985 0.331908 -0.429538 7 6 0 -0.644307 1.134488 0.566067 8 6 0 -1.986024 1.029701 0.904064 9 1 0 -2.420655 1.657231 1.674199 10 1 0 -0.002534 1.850455 1.063206 11 6 0 1.394112 0.416206 -0.774386 12 8 0 1.884972 1.719971 -0.463098 13 1 0 2.860822 1.561367 -0.322343 14 6 0 2.186681 -0.661550 -0.066714 15 6 0 3.522739 -0.489178 0.203011 16 8 0 4.202447 0.572735 -0.074546 17 6 0 4.291778 -1.608374 0.899438 18 1 0 4.705178 -1.236794 1.843351 19 1 0 3.670023 -2.484883 1.103974 20 1 0 5.139062 -1.910951 0.274772 21 1 0 1.675185 -1.570852 0.224098 22 1 0 1.461095 0.288316 -1.874927 23 1 0 -0.507570 -1.196876 -1.866036 24 1 0 -2.878338 -1.419514 -1.275845 25 1 0 -5.961114 -0.727825 0.491660 26 1 0 -5.066370 -0.664188 -1.047123 27 1 0 -4.643619 -1.885708 0.180207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702990 0.2752032 0.2625438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.8281583083 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.24D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.006166 -0.000338 0.000541 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891827946 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0040 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 -0.000016518 -0.000000120 -0.000040860 2 8 0.000060202 -0.000002687 0.000061247 3 6 0.000024113 -0.000004107 -0.000233140 4 6 -0.000179310 -0.000001753 0.000018813 5 6 0.000088315 0.000026624 0.000158655 6 6 0.000168303 0.000139990 -0.000100434 7 6 -0.000186512 -0.000053572 0.000024669 8 6 0.000106287 -0.000001313 0.000218382 9 1 0.000002756 0.000013765 -0.000028647 10 1 0.000017188 -0.000002311 -0.000000918 11 6 -0.000276561 0.000386526 0.000376173 12 8 -0.000495585 0.000270250 -0.000661414 13 1 0.000254010 -0.000229907 0.000017903 14 6 0.000207107 -0.000120185 0.000305058 15 6 0.000158056 -0.000331440 -0.000382136 16 8 0.000056050 0.000047725 0.000192919 17 6 -0.000370311 -0.000019889 -0.000018844 18 1 0.000124092 -0.000016020 0.000033932 19 1 0.000015301 -0.000022913 0.000011145 20 1 0.000089494 0.000031561 0.000016035 21 1 0.000143669 -0.000015655 0.000008905 22 1 0.000008527 -0.000112483 0.000007674 23 1 -0.000008637 0.000024635 -0.000009623 24 1 -0.000001795 -0.000006612 0.000000690 25 1 0.000008193 -0.000000162 0.000008598 26 1 0.000002564 -0.000000037 0.000005256 27 1 0.000001002 0.000000090 0.000009964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661414 RMS 0.000164873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677993 RMS 0.000130503 Search for a local minimum. Step number 15 out of a maximum of 135 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 9 10 11 12 13 14 15 DE= -1.04D-05 DEPred=-9.99D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 2.9826D+00 2.7389D-01 Trust test= 1.04D+00 RLast= 9.13D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00083 0.00220 0.00604 0.00900 0.01438 Eigenvalues --- 0.01513 0.02130 0.02147 0.02148 0.02165 Eigenvalues --- 0.02168 0.02189 0.02202 0.02209 0.02237 Eigenvalues --- 0.02265 0.03199 0.05310 0.05871 0.06757 Eigenvalues --- 0.07039 0.07531 0.08463 0.09997 0.10592 Eigenvalues --- 0.15689 0.15858 0.15929 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16087 Eigenvalues --- 0.16242 0.18863 0.20581 0.21990 0.22808 Eigenvalues --- 0.23183 0.23732 0.24165 0.24641 0.24993 Eigenvalues --- 0.25002 0.27351 0.28676 0.30841 0.32332 Eigenvalues --- 0.33859 0.33960 0.34285 0.34292 0.34305 Eigenvalues --- 0.34490 0.34961 0.35046 0.35340 0.35630 Eigenvalues --- 0.35700 0.35881 0.40278 0.42384 0.42479 Eigenvalues --- 0.42591 0.44717 0.46336 0.46611 0.47247 Eigenvalues --- 0.48118 0.51112 0.56281 0.73405 0.87504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-1.19814527D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61212 0.01900 -0.77621 0.07140 0.07369 Iteration 1 RMS(Cart)= 0.02273389 RMS(Int)= 0.00011787 Iteration 2 RMS(Cart)= 0.00019905 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66546 0.00002 -0.00002 0.00000 -0.00002 2.66544 R2 2.05977 -0.00001 0.00002 -0.00002 -0.00001 2.05976 R3 2.07207 -0.00000 0.00000 0.00000 0.00000 2.07208 R4 2.07185 -0.00000 0.00000 -0.00000 -0.00000 2.07185 R5 2.61499 -0.00007 -0.00004 -0.00004 -0.00008 2.61492 R6 2.62990 -0.00011 -0.00025 -0.00020 -0.00044 2.62946 R7 2.63533 0.00013 0.00043 0.00014 0.00057 2.63590 R8 2.64090 0.00011 0.00045 0.00017 0.00063 2.64153 R9 2.04490 -0.00000 -0.00002 0.00002 -0.00000 2.04490 R10 2.62745 -0.00011 -0.00051 -0.00011 -0.00061 2.62684 R11 2.05149 -0.00000 0.00012 -0.00007 0.00005 2.05154 R12 2.63992 0.00010 0.00016 0.00015 0.00031 2.64023 R13 2.86896 -0.00012 0.00030 -0.00015 0.00015 2.86910 R14 2.62218 -0.00012 -0.00049 -0.00003 -0.00052 2.62166 R15 2.04547 -0.00000 0.00020 -0.00012 0.00009 2.04556 R16 2.04912 -0.00002 0.00002 -0.00005 -0.00003 2.04909 R17 2.69751 -0.00052 0.00157 -0.00121 0.00036 2.69787 R18 2.86000 0.00058 -0.00156 0.00183 0.00027 2.86027 R19 2.09754 -0.00006 -0.00010 -0.00010 -0.00020 2.09734 R20 1.88713 0.00029 -0.00043 0.00041 -0.00002 1.88711 R21 2.59624 0.00000 0.00043 -0.00038 0.00004 2.59628 R22 2.04670 -0.00003 -0.00005 0.00006 0.00001 2.04670 R23 2.43965 0.00018 -0.00117 0.00051 -0.00065 2.43900 R24 2.88394 -0.00002 0.00050 -0.00011 0.00039 2.88433 R25 2.07004 0.00000 0.00002 0.00007 0.00009 2.07014 R26 2.06723 0.00000 -0.00006 0.00004 -0.00003 2.06720 R27 2.06979 0.00009 -0.00021 0.00017 -0.00004 2.06975 A1 1.85430 -0.00000 0.00006 -0.00004 0.00002 1.85432 A2 1.95095 -0.00000 0.00001 -0.00004 -0.00003 1.95092 A3 1.95054 -0.00001 0.00002 -0.00010 -0.00008 1.95046 A4 1.90413 0.00001 -0.00003 0.00007 0.00004 1.90417 A5 1.90474 0.00001 -0.00000 0.00005 0.00005 1.90479 A6 1.89803 0.00001 -0.00005 0.00006 0.00001 1.89804 A7 2.05362 0.00000 -0.00002 -0.00003 -0.00004 2.05358 A8 2.17158 0.00002 0.00001 0.00006 0.00008 2.17166 A9 2.02526 -0.00002 -0.00037 0.00009 -0.00028 2.02499 A10 2.08632 -0.00000 0.00035 -0.00015 0.00020 2.08652 A11 2.08271 0.00001 -0.00030 0.00010 -0.00020 2.08251 A12 2.11686 -0.00001 0.00013 -0.00011 0.00002 2.11687 A13 2.08358 -0.00000 0.00016 0.00001 0.00017 2.08375 A14 2.12835 -0.00002 -0.00012 0.00008 -0.00004 2.12831 A15 2.07540 -0.00000 0.00029 -0.00014 0.00015 2.07555 A16 2.07943 0.00002 -0.00017 0.00006 -0.00011 2.07933 A17 2.05369 0.00001 0.00036 -0.00016 0.00020 2.05389 A18 2.11003 0.00010 0.00063 0.00035 0.00097 2.11100 A19 2.11923 -0.00012 -0.00104 -0.00019 -0.00123 2.11799 A20 2.11698 -0.00000 -0.00008 0.00005 -0.00003 2.11695 A21 2.05858 -0.00002 0.00036 -0.00020 0.00016 2.05874 A22 2.10758 0.00002 -0.00029 0.00015 -0.00014 2.10744 A23 2.09820 -0.00000 -0.00023 0.00008 -0.00014 2.09806 A24 2.07100 -0.00002 0.00012 -0.00021 -0.00009 2.07091 A25 2.11398 0.00003 0.00010 0.00013 0.00023 2.11422 A26 1.91295 -0.00034 0.00004 -0.00093 -0.00089 1.91205 A27 1.94273 0.00007 -0.00222 0.00090 -0.00133 1.94140 A28 1.85198 0.00007 0.00056 -0.00052 0.00004 1.85202 A29 1.94805 0.00033 -0.00179 0.00262 0.00082 1.94886 A30 1.87622 0.00000 0.00051 -0.00018 0.00033 1.87656 A31 1.92833 -0.00015 0.00314 -0.00210 0.00104 1.92937 A32 1.79436 -0.00035 0.00061 0.00047 0.00108 1.79544 A33 2.10799 0.00068 0.00193 0.00066 0.00259 2.11058 A34 2.06701 -0.00024 -0.00240 0.00077 -0.00163 2.06539 A35 2.10818 -0.00044 0.00046 -0.00143 -0.00096 2.10722 A36 2.18095 0.00014 0.00187 -0.00104 0.00084 2.18179 A37 2.08017 -0.00008 -0.00108 0.00024 -0.00084 2.07933 A38 2.02197 -0.00006 -0.00076 0.00076 -0.00000 2.02197 A39 1.91201 0.00010 -0.00010 0.00039 0.00029 1.91230 A40 1.96765 0.00006 -0.00056 0.00071 0.00015 1.96780 A41 1.90938 -0.00009 0.00041 -0.00087 -0.00046 1.90892 A42 1.90199 -0.00001 -0.00034 0.00025 -0.00008 1.90191 A43 1.86838 -0.00007 0.00040 -0.00059 -0.00019 1.86819 A44 1.90177 0.00000 0.00024 0.00003 0.00027 1.90204 D1 3.13262 -0.00000 -0.00030 0.00005 -0.00024 3.13237 D2 -1.07521 0.00000 -0.00029 0.00009 -0.00020 -1.07541 D3 1.05676 -0.00000 -0.00034 0.00007 -0.00027 1.05648 D4 0.01583 0.00000 0.00030 0.00001 0.00031 0.01614 D5 -3.13353 0.00000 -0.00001 0.00020 0.00019 -3.13334 D6 3.13354 0.00000 -0.00031 0.00015 -0.00015 3.13338 D7 0.00195 0.00000 0.00024 0.00002 0.00026 0.00221 D8 -0.00003 -0.00000 0.00001 -0.00005 -0.00004 -0.00007 D9 -3.13162 -0.00000 0.00056 -0.00018 0.00038 -3.13124 D10 3.14011 -0.00000 -0.00031 -0.00007 -0.00038 3.13973 D11 -0.00124 -0.00001 -0.00000 -0.00029 -0.00030 -0.00154 D12 -0.00885 -0.00000 -0.00060 0.00011 -0.00049 -0.00934 D13 3.13298 -0.00001 -0.00029 -0.00011 -0.00040 3.13258 D14 0.01305 0.00000 0.00063 -0.00016 0.00047 0.01352 D15 -3.12949 0.00001 0.00077 0.00021 0.00098 -3.12851 D16 -3.13835 0.00000 0.00009 -0.00003 0.00006 -3.13829 D17 0.00230 0.00001 0.00023 0.00034 0.00057 0.00287 D18 -0.01651 -0.00000 -0.00065 0.00029 -0.00037 -0.01688 D19 3.10171 -0.00001 -0.00364 0.00057 -0.00307 3.09864 D20 3.12603 -0.00001 -0.00079 -0.00009 -0.00088 3.12515 D21 -0.03894 -0.00002 -0.00378 0.00020 -0.00358 -0.04252 D22 0.00733 -0.00000 0.00004 -0.00022 -0.00017 0.00716 D23 -3.12501 -0.00000 0.00115 -0.00042 0.00073 -3.12428 D24 -3.11075 0.00001 0.00303 -0.00051 0.00251 -3.10825 D25 0.04009 0.00001 0.00413 -0.00071 0.00341 0.04350 D26 2.69566 -0.00015 -0.02930 -0.00112 -0.03042 2.66524 D27 -1.42396 0.00008 -0.03312 0.00219 -0.03092 -1.45488 D28 0.67469 -0.00002 -0.03022 -0.00017 -0.03039 0.64430 D29 -0.47019 -0.00016 -0.03238 -0.00082 -0.03320 -0.50339 D30 1.69338 0.00007 -0.03620 0.00249 -0.03370 1.65967 D31 -2.49117 -0.00003 -0.03330 0.00013 -0.03317 -2.52433 D32 0.00516 0.00000 0.00058 0.00002 0.00060 0.00576 D33 -3.13668 0.00001 0.00027 0.00025 0.00051 -3.13616 D34 3.13725 0.00000 -0.00055 0.00023 -0.00032 3.13692 D35 -0.00459 0.00001 -0.00086 0.00045 -0.00041 -0.00500 D36 2.71137 0.00005 -0.00892 -0.00188 -0.01080 2.70058 D37 0.55092 -0.00003 -0.00485 -0.00418 -0.00903 0.54189 D38 -1.56630 -0.00005 -0.00797 -0.00306 -0.01103 -1.57733 D39 -2.69505 0.00003 0.01235 -0.00098 0.01137 -2.68368 D40 0.44407 0.00008 0.01410 0.00207 0.01617 0.46024 D41 -0.55150 -0.00012 0.00948 0.00035 0.00984 -0.54166 D42 2.58761 -0.00007 0.01124 0.00341 0.01465 2.60226 D43 1.53518 -0.00000 0.01105 0.00044 0.01149 1.54667 D44 -1.60889 0.00005 0.01280 0.00349 0.01629 -1.59260 D45 0.03118 0.00001 -0.00065 0.00122 0.00057 0.03175 D46 -3.12548 -0.00004 0.00177 -0.00198 -0.00020 -3.12569 D47 -3.10787 -0.00004 -0.00243 -0.00192 -0.00435 -3.11223 D48 0.01865 -0.00009 -0.00001 -0.00511 -0.00512 0.01352 D49 -2.10030 -0.00007 0.00463 -0.00085 0.00378 -2.09652 D50 0.02083 0.00003 0.00375 0.00023 0.00398 0.02481 D51 2.13980 0.00001 0.00397 0.00014 0.00411 2.14391 D52 1.02757 -0.00011 0.00686 -0.00378 0.00309 1.03065 D53 -3.13449 -0.00001 0.00598 -0.00269 0.00329 -3.13121 D54 -1.01552 -0.00003 0.00621 -0.00279 0.00341 -1.01211 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.086050 0.001800 NO RMS Displacement 0.022748 0.001200 NO Predicted change in Energy=-5.897059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101503 -0.142054 0.171286 2 8 0 -0.035897 -0.056025 1.577620 3 6 0 1.218193 -0.007775 2.160466 4 6 0 2.415828 -0.019912 1.452192 5 6 0 3.624906 0.042916 2.150857 6 6 0 3.670018 0.101624 3.538947 7 6 0 2.454546 0.116943 4.227724 8 6 0 1.243334 0.066641 3.553109 9 1 0 0.301399 0.083706 4.089993 10 1 0 2.484165 0.179137 5.307995 11 6 0 4.996597 0.113409 4.277307 12 8 0 4.842047 0.786683 5.526711 13 1 0 5.569967 0.390971 6.084181 14 6 0 5.534005 -1.289541 4.461385 15 6 0 6.377326 -1.591623 5.503083 16 8 0 6.756613 -0.759517 6.413878 17 6 0 6.911710 -3.014977 5.637858 18 1 0 6.600201 -3.434167 6.600818 19 1 0 6.567592 -3.673747 4.835202 20 1 0 8.006767 -2.993603 5.636294 21 1 0 5.238950 -2.050610 3.749518 22 1 0 5.689724 0.717570 3.655725 23 1 0 4.555146 0.045434 1.591183 24 1 0 2.428986 -0.067394 0.371202 25 1 0 -1.160818 -0.178023 -0.082908 26 1 0 0.353884 0.730840 -0.311396 27 1 0 0.389056 -1.048022 -0.203703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410489 0.000000 3 C 2.390913 1.383755 0.000000 4 C 2.827118 2.455197 1.391449 0.000000 5 C 4.223629 3.706733 2.407267 1.397838 0.000000 6 C 5.062103 4.195886 2.814893 2.437685 1.390063 7 C 4.801579 3.640779 2.411987 2.779174 2.385079 8 C 3.645390 2.356700 1.394857 2.407506 2.763831 9 H 3.945828 2.538762 2.138212 3.382239 3.848066 10 H 5.759741 4.507961 3.397729 3.861542 3.359667 11 C 6.550976 5.713406 4.332671 3.828762 2.531461 12 O 7.347232 6.332441 5.009499 4.810284 3.664834 13 H 8.210482 7.206567 5.873030 5.618963 4.401755 14 C 7.175000 6.392297 5.056024 4.515554 3.280036 15 C 8.514960 7.674422 6.348096 5.879920 4.635186 16 O 9.294352 8.367944 7.023584 6.633835 5.350218 17 C 9.344638 8.573807 7.317900 6.833972 5.684449 18 H 9.853412 8.982325 7.773217 7.461533 6.383153 19 H 8.871403 8.204012 7.014958 6.483241 5.447815 20 H 10.185366 9.475581 8.190317 7.590003 6.369413 21 H 6.705727 6.043138 4.781710 4.167908 3.089288 22 H 6.813118 6.140008 4.770379 4.014702 2.642585 23 H 4.871924 4.592184 3.385583 2.144824 1.085628 24 H 2.539471 2.744307 2.161259 1.082112 2.146990 25 H 1.089980 2.009399 3.274355 3.895372 5.285989 26 H 1.096496 2.083139 2.720788 2.815224 4.151568 27 H 1.096377 2.082727 2.712725 2.811904 4.147870 6 7 8 9 10 6 C 0.000000 7 C 1.397148 0.000000 8 C 2.426977 1.387325 0.000000 9 H 3.413439 2.157804 1.084333 0.000000 10 H 2.131147 1.082465 2.152194 2.501421 0.000000 11 C 1.518264 2.542537 3.822778 4.699027 2.716422 12 O 2.407107 2.799300 4.167049 4.814127 2.444699 13 H 3.189318 3.636946 5.023074 5.641721 3.188967 14 C 2.502135 3.393503 4.590648 5.422537 3.489310 15 C 3.748924 4.464744 5.736734 6.459136 4.281396 16 O 4.305097 4.904613 6.266002 6.912399 4.511968 17 C 4.962580 5.627052 6.780342 7.462837 5.469399 18 H 5.519316 5.952177 7.088033 7.639017 5.627531 19 H 4.932508 5.626323 6.631892 7.344316 5.634059 20 H 5.725966 6.518184 7.710303 8.439999 6.377553 21 H 2.671703 3.560881 4.526177 5.389865 3.871622 22 H 2.114767 3.339807 4.494955 5.442832 3.646301 23 H 2.140186 3.371793 3.849377 4.933547 4.256939 24 H 3.406367 3.861010 3.398274 4.287057 4.943252 25 H 6.044254 5.633774 4.365825 4.429411 6.517307 26 H 5.120332 5.039173 4.020782 4.449018 6.034901 27 H 5.108212 5.026026 4.010723 4.441206 6.022808 11 12 13 14 15 11 C 0.000000 12 O 1.427653 0.000000 13 H 1.915878 0.998614 0.000000 14 C 1.513591 2.434015 2.336425 0.000000 15 C 2.513180 2.830897 2.218148 1.373893 0.000000 16 O 2.902515 2.615982 1.685364 2.363880 1.290661 17 C 3.912231 4.329951 3.687812 2.501857 1.526324 18 H 4.533822 4.696848 3.994994 3.211444 2.156307 19 H 4.137852 4.832300 4.367738 2.625354 2.194881 20 H 4.534478 4.931330 4.194512 3.224716 2.153687 21 H 2.240596 3.371376 3.394339 1.083069 2.140458 22 H 1.109865 2.055218 2.453245 2.168370 3.036100 23 H 2.723006 4.014990 4.619123 3.313364 4.615546 24 H 4.677924 5.756004 6.535594 5.278672 6.651982 25 H 7.550507 8.272416 9.146595 8.167418 9.488160 26 H 6.556844 7.364117 8.259930 7.327689 8.688145 27 H 6.531294 7.485513 8.273453 6.949235 8.289891 16 17 18 19 20 16 O 0.000000 17 C 2.390264 0.000000 18 H 2.685733 1.095468 0.000000 19 H 3.319741 1.093916 1.782095 0.000000 20 H 2.675567 1.095266 1.761485 1.782012 0.000000 21 H 3.327016 2.700733 3.449224 2.361901 3.479938 22 H 3.305669 4.399319 5.171022 4.630927 4.802515 23 H 5.362163 5.594201 6.433220 5.329719 6.124733 24 H 7.464672 7.518026 8.218413 7.075390 8.209478 25 H 10.258269 10.292773 10.747469 9.804908 11.166081 26 H 9.404543 9.614045 10.205022 9.192281 10.383309 27 H 9.188112 8.974283 9.517012 8.394004 9.793895 21 22 23 24 25 21 H 0.000000 22 H 2.806210 0.000000 23 H 3.085352 2.449769 0.000000 24 H 4.821002 4.694323 2.453903 0.000000 25 H 7.690975 7.855532 5.960265 3.620103 0.000000 26 H 6.934793 6.649016 4.662638 2.325761 1.781168 27 H 6.336767 6.790403 4.666216 2.335265 1.781459 26 27 26 H 0.000000 27 H 1.782466 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.985508 -0.837851 0.022541 2 8 0 -4.119473 0.064017 0.675305 3 6 0 -2.799895 0.101797 0.260499 4 6 0 -2.275918 -0.675679 -0.767659 5 6 0 -0.925991 -0.543880 -1.105706 6 6 0 -0.081704 0.332386 -0.433685 7 6 0 -0.631793 1.105368 0.591948 8 6 0 -1.971534 0.998105 0.935833 9 1 0 -2.396962 1.602878 1.728952 10 1 0 0.017869 1.801098 1.107339 11 6 0 1.393452 0.417442 -0.782691 12 8 0 1.884059 1.721137 -0.469840 13 1 0 2.858761 1.562365 -0.321595 14 6 0 2.186632 -0.661993 -0.077960 15 6 0 3.520394 -0.488896 0.202575 16 8 0 4.200287 0.576082 -0.060813 17 6 0 4.285899 -1.612637 0.896024 18 1 0 4.688631 -1.249285 1.847777 19 1 0 3.665034 -2.493123 1.085557 20 1 0 5.140503 -1.905964 0.276976 21 1 0 1.677052 -1.576846 0.198460 22 1 0 1.457265 0.291753 -1.883568 23 1 0 -0.526870 -1.144721 -1.917051 24 1 0 -2.895182 -1.372980 -1.316522 25 1 0 -5.960386 -0.721178 0.495886 26 1 0 -5.076568 -0.612760 -1.046732 27 1 0 -4.652346 -1.876092 0.136996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678249 0.2750231 0.2632506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.8811382659 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.22D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006919 -0.000339 0.000444 Ang= -0.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891834787 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0040 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 -0.000013305 0.000001054 -0.000043695 2 8 0.000061106 -0.000000445 0.000073271 3 6 0.000011128 -0.000001931 -0.000215221 4 6 -0.000145721 0.000017040 0.000021851 5 6 0.000039403 0.000009435 0.000127926 6 6 0.000189072 0.000072241 -0.000132586 7 6 -0.000208461 -0.000008464 0.000019462 8 6 0.000109776 0.000000617 0.000194979 9 1 -0.000001512 0.000010295 -0.000023430 10 1 0.000009141 -0.000016911 -0.000005775 11 6 -0.000297075 0.000477866 0.000417374 12 8 -0.000334885 0.000033679 -0.000632821 13 1 0.000229148 -0.000252332 0.000060265 14 6 0.000172366 0.000019141 0.000214732 15 6 0.000009947 -0.000499241 -0.000450358 16 8 0.000113090 0.000262669 0.000360930 17 6 -0.000307901 0.000033930 -0.000001589 18 1 0.000110397 0.000019218 0.000016243 19 1 0.000012799 -0.000020853 0.000016885 20 1 0.000104530 0.000003352 -0.000000776 21 1 0.000090558 -0.000027069 0.000002947 22 1 0.000047049 -0.000126601 -0.000026470 23 1 -0.000011965 0.000002482 -0.000013166 24 1 0.000002869 -0.000008183 -0.000001579 25 1 0.000008109 0.000000414 0.000007635 26 1 0.000000828 -0.000001895 0.000004672 27 1 -0.000000491 0.000000493 0.000008294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632821 RMS 0.000167225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592166 RMS 0.000100827 Search for a local minimum. Step number 16 out of a maximum of 135 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 10 11 12 13 14 15 16 DE= -6.84D-06 DEPred=-5.90D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 2.9826D+00 2.6419D-01 Trust test= 1.16D+00 RLast= 8.81D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00074 0.00208 0.00596 0.00915 0.01438 Eigenvalues --- 0.01523 0.02137 0.02147 0.02149 0.02168 Eigenvalues --- 0.02172 0.02192 0.02202 0.02211 0.02237 Eigenvalues --- 0.02294 0.03184 0.05256 0.05911 0.06790 Eigenvalues --- 0.07023 0.07479 0.08611 0.09998 0.10592 Eigenvalues --- 0.15685 0.15862 0.15930 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16107 Eigenvalues --- 0.16229 0.18930 0.20899 0.21993 0.22839 Eigenvalues --- 0.23117 0.23719 0.24135 0.24569 0.24999 Eigenvalues --- 0.25002 0.27655 0.28767 0.30907 0.32545 Eigenvalues --- 0.33858 0.33975 0.34286 0.34297 0.34306 Eigenvalues --- 0.34493 0.34962 0.35046 0.35341 0.35630 Eigenvalues --- 0.35706 0.35882 0.40775 0.42393 0.42515 Eigenvalues --- 0.42617 0.45302 0.46405 0.46835 0.47598 Eigenvalues --- 0.49255 0.51024 0.54777 0.67808 0.87905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-5.52111872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85673 -0.99037 0.00032 0.37033 -0.20458 RFO-DIIS coefs: -0.03244 Iteration 1 RMS(Cart)= 0.01494619 RMS(Int)= 0.00005013 Iteration 2 RMS(Cart)= 0.00008414 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66544 0.00002 0.00003 -0.00000 0.00003 2.66547 R2 2.05976 -0.00001 -0.00001 -0.00000 -0.00002 2.05974 R3 2.07208 -0.00000 -0.00001 0.00000 -0.00001 2.07207 R4 2.07185 -0.00000 -0.00001 0.00000 -0.00001 2.07185 R5 2.61492 -0.00007 -0.00016 0.00003 -0.00013 2.61479 R6 2.62946 -0.00009 -0.00032 -0.00010 -0.00042 2.62904 R7 2.63590 0.00010 0.00042 0.00009 0.00051 2.63641 R8 2.64153 0.00008 0.00045 0.00006 0.00051 2.64204 R9 2.04490 0.00000 0.00000 0.00001 0.00001 2.04491 R10 2.62684 -0.00007 -0.00040 -0.00006 -0.00046 2.62637 R11 2.05154 -0.00000 0.00002 0.00001 0.00003 2.05157 R12 2.64023 0.00012 0.00022 0.00023 0.00044 2.64067 R13 2.86910 -0.00006 0.00003 0.00007 0.00009 2.86920 R14 2.62166 -0.00012 -0.00038 -0.00017 -0.00055 2.62111 R15 2.04556 -0.00001 0.00005 0.00001 0.00006 2.04562 R16 2.04909 -0.00001 -0.00003 0.00001 -0.00002 2.04907 R17 2.69787 -0.00059 0.00089 -0.00144 -0.00055 2.69732 R18 2.86027 0.00032 0.00027 0.00000 0.00028 2.86055 R19 2.09734 -0.00002 -0.00015 0.00003 -0.00013 2.09721 R20 1.88711 0.00030 -0.00001 0.00048 0.00047 1.88758 R21 2.59628 0.00003 0.00075 -0.00065 0.00010 2.59639 R22 2.04670 -0.00001 0.00007 -0.00002 0.00005 2.04676 R23 2.43900 0.00046 -0.00066 0.00076 0.00010 2.43909 R24 2.88433 -0.00006 0.00032 -0.00023 0.00010 2.88443 R25 2.07014 -0.00002 -0.00001 -0.00005 -0.00006 2.07008 R26 2.06720 -0.00000 -0.00003 -0.00001 -0.00004 2.06716 R27 2.06975 0.00010 0.00004 0.00021 0.00025 2.07000 A1 1.85432 -0.00000 -0.00000 -0.00000 -0.00000 1.85432 A2 1.95092 -0.00000 -0.00004 0.00003 -0.00001 1.95091 A3 1.95046 -0.00001 -0.00008 -0.00000 -0.00008 1.95038 A4 1.90417 0.00001 0.00005 -0.00000 0.00005 1.90422 A5 1.90479 0.00001 0.00005 -0.00000 0.00005 1.90483 A6 1.89804 0.00001 0.00003 -0.00002 0.00001 1.89805 A7 2.05358 0.00001 -0.00000 -0.00001 -0.00001 2.05357 A8 2.17166 0.00003 0.00007 0.00012 0.00018 2.17184 A9 2.02499 -0.00003 -0.00020 -0.00009 -0.00029 2.02469 A10 2.08652 -0.00000 0.00013 -0.00002 0.00011 2.08663 A11 2.08251 0.00001 -0.00015 0.00004 -0.00012 2.08240 A12 2.11687 -0.00000 0.00000 0.00005 0.00005 2.11692 A13 2.08375 -0.00001 0.00015 -0.00008 0.00007 2.08382 A14 2.12831 0.00000 -0.00001 0.00005 0.00004 2.12835 A15 2.07555 -0.00002 0.00009 -0.00011 -0.00002 2.07553 A16 2.07933 0.00002 -0.00008 0.00006 -0.00002 2.07931 A17 2.05389 -0.00002 0.00014 -0.00014 -0.00000 2.05389 A18 2.11100 0.00012 0.00072 0.00037 0.00109 2.11209 A19 2.11799 -0.00010 -0.00089 -0.00021 -0.00111 2.11689 A20 2.11695 0.00001 -0.00004 0.00009 0.00005 2.11701 A21 2.05874 -0.00001 0.00014 -0.00006 0.00008 2.05882 A22 2.10744 0.00000 -0.00010 -0.00003 -0.00014 2.10731 A23 2.09806 0.00000 -0.00007 -0.00002 -0.00008 2.09797 A24 2.07091 -0.00002 -0.00009 -0.00006 -0.00014 2.07076 A25 2.11422 0.00002 0.00016 0.00007 0.00023 2.11445 A26 1.91205 -0.00017 -0.00031 -0.00018 -0.00049 1.91157 A27 1.94140 0.00020 -0.00096 0.00073 -0.00023 1.94117 A28 1.85202 0.00001 -0.00019 0.00043 0.00024 1.85226 A29 1.94886 0.00001 0.00066 -0.00098 -0.00032 1.94855 A30 1.87656 0.00009 0.00012 0.00109 0.00121 1.87777 A31 1.92937 -0.00014 0.00067 -0.00101 -0.00035 1.92902 A32 1.79544 -0.00031 0.00276 -0.00234 0.00042 1.79586 A33 2.11058 0.00031 0.00130 0.00055 0.00185 2.11243 A34 2.06539 -0.00008 -0.00095 -0.00006 -0.00102 2.06437 A35 2.10722 -0.00023 -0.00035 -0.00049 -0.00084 2.10637 A36 2.18179 0.00002 -0.00018 0.00080 0.00062 2.18241 A37 2.07933 0.00003 -0.00024 -0.00005 -0.00029 2.07904 A38 2.02197 -0.00005 0.00043 -0.00076 -0.00033 2.02164 A39 1.91230 0.00004 0.00014 -0.00002 0.00012 1.91242 A40 1.96780 0.00005 0.00012 0.00022 0.00033 1.96814 A41 1.90892 -0.00004 -0.00018 -0.00002 -0.00020 1.90873 A42 1.90191 0.00000 0.00006 0.00013 0.00019 1.90210 A43 1.86819 -0.00005 -0.00012 -0.00036 -0.00048 1.86771 A44 1.90204 -0.00001 -0.00003 0.00002 -0.00001 1.90203 D1 3.13237 -0.00000 -0.00012 0.00006 -0.00007 3.13231 D2 -1.07541 0.00000 -0.00009 0.00007 -0.00002 -1.07543 D3 1.05648 0.00000 -0.00014 0.00006 -0.00008 1.05640 D4 0.01614 0.00000 0.00017 0.00008 0.00024 0.01638 D5 -3.13334 0.00000 0.00013 0.00015 0.00029 -3.13305 D6 3.13338 0.00000 -0.00002 0.00006 0.00004 3.13342 D7 0.00221 -0.00000 0.00018 -0.00016 0.00002 0.00223 D8 -0.00007 -0.00000 0.00001 -0.00002 -0.00001 -0.00007 D9 -3.13124 -0.00000 0.00022 -0.00024 -0.00002 -3.13126 D10 3.13973 -0.00000 -0.00030 0.00006 -0.00024 3.13949 D11 -0.00154 -0.00001 -0.00023 -0.00008 -0.00031 -0.00185 D12 -0.00934 0.00000 -0.00033 0.00013 -0.00020 -0.00954 D13 3.13258 -0.00000 -0.00027 -0.00000 -0.00027 3.13231 D14 0.01352 -0.00000 0.00022 -0.00014 0.00008 0.01360 D15 -3.12851 0.00000 0.00063 -0.00013 0.00050 -3.12801 D16 -3.13829 0.00000 0.00002 0.00008 0.00009 -3.13820 D17 0.00287 0.00001 0.00043 0.00009 0.00052 0.00338 D18 -0.01688 0.00001 -0.00013 0.00018 0.00005 -0.01683 D19 3.09864 0.00001 -0.00193 0.00101 -0.00092 3.09772 D20 3.12515 -0.00000 -0.00055 0.00017 -0.00037 3.12478 D21 -0.04252 0.00000 -0.00234 0.00100 -0.00134 -0.04386 D22 0.00716 -0.00000 -0.00019 -0.00007 -0.00026 0.00690 D23 -3.12428 -0.00001 0.00041 -0.00021 0.00021 -3.12408 D24 -3.10825 -0.00001 0.00159 -0.00090 0.00068 -3.10756 D25 0.04350 -0.00001 0.00219 -0.00104 0.00115 0.04464 D26 2.66524 -0.00002 -0.02075 0.00089 -0.01986 2.64539 D27 -1.45488 0.00001 -0.02078 0.00002 -0.02076 -1.47564 D28 0.64430 -0.00005 -0.02063 -0.00053 -0.02116 0.62314 D29 -0.50339 -0.00001 -0.02259 0.00175 -0.02084 -0.52423 D30 1.65967 0.00002 -0.02262 0.00088 -0.02175 1.63792 D31 -2.52433 -0.00004 -0.02247 0.00032 -0.02215 -2.54648 D32 0.00576 0.00000 0.00043 -0.00009 0.00034 0.00610 D33 -3.13616 0.00001 0.00036 0.00005 0.00041 -3.13576 D34 3.13692 0.00000 -0.00020 0.00006 -0.00014 3.13679 D35 -0.00500 0.00001 -0.00026 0.00019 -0.00007 -0.00507 D36 2.70058 0.00002 -0.00435 -0.00330 -0.00766 2.69292 D37 0.54189 -0.00012 -0.00336 -0.00344 -0.00680 0.53510 D38 -1.57733 -0.00000 -0.00467 -0.00230 -0.00697 -1.58430 D39 -2.68368 0.00001 0.00702 0.00066 0.00769 -2.67599 D40 0.46024 0.00005 0.00933 0.00144 0.01077 0.47101 D41 -0.54166 -0.00005 0.00640 0.00026 0.00666 -0.53500 D42 2.60226 -0.00002 0.00871 0.00104 0.00975 2.61200 D43 1.54667 -0.00003 0.00744 0.00031 0.00775 1.55442 D44 -1.59260 -0.00000 0.00974 0.00109 0.01083 -1.58176 D45 0.03175 0.00000 -0.00059 0.00104 0.00045 0.03220 D46 -3.12569 -0.00002 -0.00069 0.00089 0.00019 -3.12549 D47 -3.11223 -0.00003 -0.00295 0.00024 -0.00271 -3.11494 D48 0.01352 -0.00006 -0.00306 0.00009 -0.00297 0.01056 D49 -2.09652 -0.00007 -0.00158 -0.00185 -0.00343 -2.09995 D50 0.02481 0.00000 -0.00133 -0.00155 -0.00287 0.02193 D51 2.14391 -0.00001 -0.00141 -0.00139 -0.00280 2.14110 D52 1.03065 -0.00009 -0.00168 -0.00197 -0.00365 1.02700 D53 -3.13121 -0.00002 -0.00143 -0.00166 -0.00309 -3.13430 D54 -1.01211 -0.00003 -0.00152 -0.00151 -0.00303 -1.01513 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.056454 0.001800 NO RMS Displacement 0.014955 0.001200 NO Predicted change in Energy=-2.751085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106275 -0.138336 0.174982 2 8 0 -0.036027 -0.064805 1.581817 3 6 0 1.219802 -0.012991 2.160431 4 6 0 2.414759 -0.009771 1.447987 5 6 0 3.625998 0.055180 2.143242 6 6 0 3.675538 0.100956 3.531421 7 6 0 2.462203 0.100810 4.224601 8 6 0 1.249245 0.048412 3.553895 9 1 0 0.309005 0.053832 4.093964 10 1 0 2.495064 0.153101 5.305332 11 6 0 5.003812 0.114185 4.266806 12 8 0 4.853563 0.797711 5.510821 13 1 0 5.576632 0.399077 6.072951 14 6 0 5.536204 -1.289374 4.461697 15 6 0 6.373636 -1.590287 5.508546 16 8 0 6.752219 -0.756396 6.418073 17 6 0 6.901692 -3.015268 5.651410 18 1 0 6.587209 -3.428200 6.616073 19 1 0 6.556390 -3.676833 4.851598 20 1 0 7.996960 -2.998362 5.651781 21 1 0 5.244134 -2.052330 3.750578 22 1 0 5.698074 0.709946 3.638539 23 1 0 4.554238 0.070199 1.580420 24 1 0 2.424443 -0.046928 0.366549 25 1 0 -1.166239 -0.179584 -0.075636 26 1 0 0.341082 0.742207 -0.301267 27 1 0 0.389383 -1.037269 -0.210085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410506 0.000000 3 C 2.390858 1.383685 0.000000 4 C 2.827134 2.455055 1.391226 0.000000 5 C 4.223904 3.706754 2.407223 1.398105 0.000000 6 C 5.062120 4.195730 2.814824 2.437729 1.389817 7 C 4.801425 3.640451 2.411910 2.779220 2.385069 8 C 3.645458 2.356657 1.395127 2.407625 2.763864 9 H 3.945607 2.538504 2.138356 3.382225 3.848085 10 H 5.759548 4.507600 3.397687 3.861617 3.359674 11 C 6.551319 5.713246 4.332634 3.829399 2.532069 12 O 7.344887 6.331595 5.008650 4.806913 3.660445 13 H 8.207941 7.203292 5.870229 5.617375 4.400665 14 C 7.179024 6.390856 5.055325 4.523632 3.291192 15 C 8.517295 7.670076 6.345057 5.887179 4.645680 16 O 9.295005 8.363489 7.020527 6.638732 5.357806 17 C 9.347706 8.567307 7.313308 6.843562 5.697812 18 H 9.854623 8.973484 7.766947 7.470215 6.396008 19 H 8.875968 8.197449 7.010370 6.494999 5.463544 20 H 10.190069 9.470969 8.187298 7.600298 6.382733 21 H 6.713802 6.044326 4.783588 4.180829 3.105397 22 H 6.812215 6.140868 4.770991 4.012065 2.637826 23 H 4.872282 4.592250 3.385527 2.145065 1.085644 24 H 2.539604 2.744287 2.161093 1.082119 2.147277 25 H 1.089970 2.009404 3.274285 3.895358 5.286215 26 H 1.096493 2.083143 2.720740 2.815226 4.151903 27 H 1.096373 2.082684 2.712579 2.811956 4.148164 6 7 8 9 10 6 C 0.000000 7 C 1.397383 0.000000 8 C 2.426966 1.387032 0.000000 9 H 3.413534 2.157668 1.084322 0.000000 10 H 2.131430 1.082494 2.151872 2.501223 0.000000 11 C 1.518314 2.541995 3.822217 4.698375 2.715487 12 O 2.406498 2.803327 4.169187 4.818075 2.453624 13 H 3.187854 3.633873 5.019451 5.637684 3.185249 14 C 2.502101 3.382057 4.581680 5.409532 3.470013 15 C 3.748207 4.450577 5.724105 6.440801 4.257232 16 O 4.305087 4.893911 6.255713 6.897315 4.493189 17 C 4.961177 5.608457 6.762829 7.436970 5.438447 18 H 5.517957 5.932009 7.068071 7.609298 5.593694 19 H 4.930909 5.605897 6.612660 7.315851 5.600771 20 H 5.725067 6.501942 7.695169 8.417086 6.350009 21 H 2.673044 3.549627 4.517846 5.376739 3.852087 22 H 2.114946 3.344455 4.498541 5.447931 3.653430 23 H 2.139969 3.371830 3.849423 4.933576 4.256999 24 H 3.406394 3.861064 3.398434 4.287056 4.943336 25 H 6.044201 5.633493 4.365781 4.429040 6.516949 26 H 5.120478 5.039248 4.020993 4.448926 6.034950 27 H 5.108154 5.025758 4.010687 4.440923 6.022515 11 12 13 14 15 11 C 0.000000 12 O 1.427360 0.000000 13 H 1.916103 0.998864 0.000000 14 C 1.513737 2.433636 2.334233 0.000000 15 C 2.514669 2.830753 2.216154 1.373948 0.000000 16 O 2.905647 2.615960 1.684111 2.364353 1.290712 17 C 3.913125 4.330520 3.686629 2.501736 1.526376 18 H 4.535933 4.699514 3.995534 3.212557 2.156422 19 H 4.138151 4.832778 4.366311 2.625407 2.195143 20 H 4.534870 4.930617 4.192608 3.223703 2.153688 21 H 2.240096 3.372497 3.393136 1.083096 2.140026 22 H 1.109798 2.055807 2.457184 2.168195 3.040457 23 H 2.724100 4.008356 4.619122 3.333834 4.636550 24 H 4.678793 5.751310 6.534389 5.291216 6.664699 25 H 7.550671 8.270528 9.143648 8.169564 9.488039 26 H 6.557648 7.358392 8.255870 7.335014 8.694030 27 H 6.531565 7.484973 8.273281 6.955492 8.295773 16 17 18 19 20 16 O 0.000000 17 C 2.390108 0.000000 18 H 2.684207 1.095439 0.000000 19 H 3.319811 1.093893 1.782173 0.000000 20 H 2.676378 1.095399 1.761254 1.782094 0.000000 21 H 3.327055 2.699613 3.450787 2.360778 3.476724 22 H 3.314693 4.401996 5.174990 4.631636 4.805161 23 H 5.377477 5.621708 6.459842 5.361853 6.151779 24 H 7.473548 7.535685 8.235179 7.096821 8.227855 25 H 10.256849 10.292311 10.744693 9.805477 11.167499 26 H 9.407338 9.622608 10.210582 9.203803 10.394379 27 H 9.192227 8.982191 9.525021 8.403565 9.802172 21 22 23 24 25 21 H 0.000000 22 H 2.801567 0.000000 23 H 3.112984 2.439977 0.000000 24 H 4.839829 4.689929 2.454227 0.000000 25 H 7.696750 7.855263 5.960602 3.620238 0.000000 26 H 6.947431 6.649847 4.662941 2.325748 1.781186 27 H 6.347109 6.785783 4.666734 2.335540 1.781478 26 27 26 H 0.000000 27 H 1.782465 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.988798 -0.826220 0.018136 2 8 0 -4.115571 0.057849 0.685537 3 6 0 -2.797835 0.098305 0.265393 4 6 0 -2.282167 -0.659418 -0.781246 5 6 0 -0.932899 -0.526454 -1.122560 6 6 0 -0.081770 0.331324 -0.435983 7 6 0 -0.623821 1.084809 0.608584 8 6 0 -1.962265 0.976520 0.956002 9 1 0 -2.381624 1.566306 1.763494 10 1 0 0.031218 1.766648 1.135664 11 6 0 1.392702 0.417427 -0.787831 12 8 0 1.882805 1.720663 -0.473615 13 1 0 2.856885 1.561484 -0.320125 14 6 0 2.187611 -0.662381 -0.085311 15 6 0 3.519782 -0.487731 0.202006 16 8 0 4.198947 0.580031 -0.052075 17 6 0 4.284525 -1.613745 0.892719 18 1 0 4.685254 -1.253930 1.846624 19 1 0 3.664179 -2.495609 1.077352 20 1 0 5.140901 -1.903753 0.274322 21 1 0 1.680396 -1.581332 0.181821 22 1 0 1.454715 0.292264 -1.888803 23 1 0 -0.540222 -1.111353 -1.948588 24 1 0 -2.907069 -1.342124 -1.341951 25 1 0 -5.960898 -0.715115 0.498460 26 1 0 -5.083767 -0.578351 -1.045743 27 1 0 -4.659816 -1.868095 0.109249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9682510 0.2748004 0.2636329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9013083848 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004445 -0.000266 0.000240 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891838292 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0040 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 -0.000005362 0.000000953 -0.000033014 2 8 0.000047778 0.000004893 0.000050455 3 6 -0.000012567 -0.000001902 -0.000136372 4 6 -0.000090808 0.000002899 0.000011777 5 6 0.000021564 -0.000002162 0.000095822 6 6 0.000119594 0.000037692 -0.000120821 7 6 -0.000125699 0.000013883 0.000026441 8 6 0.000068335 0.000003272 0.000107657 9 1 -0.000002687 0.000002942 -0.000014187 10 1 0.000010547 -0.000015064 -0.000010189 11 6 -0.000212779 0.000336860 0.000386822 12 8 -0.000178443 -0.000011046 -0.000490499 13 1 0.000182217 -0.000139160 0.000122207 14 6 0.000151623 -0.000024848 0.000147872 15 6 -0.000076083 -0.000515561 -0.000410898 16 8 0.000056345 0.000312986 0.000297343 17 6 -0.000153512 0.000068180 -0.000007142 18 1 0.000058506 0.000030083 0.000014244 19 1 0.000009378 -0.000014382 0.000006005 20 1 0.000046100 -0.000008170 -0.000018137 21 1 0.000062899 -0.000035146 0.000001922 22 1 0.000023034 -0.000039087 -0.000031420 23 1 -0.000007699 -0.000003549 -0.000011977 24 1 0.000003765 -0.000003889 -0.000000272 25 1 0.000004474 0.000000851 0.000004664 26 1 -0.000000337 -0.000001244 0.000005603 27 1 -0.000000184 -0.000000286 0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515561 RMS 0.000134937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428401 RMS 0.000069142 Search for a local minimum. Step number 17 out of a maximum of 135 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 10 11 12 13 14 15 16 17 DE= -3.51D-06 DEPred=-2.75D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 2.9826D+00 1.7524D-01 Trust test= 1.27D+00 RLast= 5.84D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00074 0.00206 0.00565 0.00910 0.01438 Eigenvalues --- 0.01518 0.02133 0.02147 0.02148 0.02167 Eigenvalues --- 0.02168 0.02191 0.02202 0.02210 0.02236 Eigenvalues --- 0.02330 0.03207 0.05288 0.05886 0.06798 Eigenvalues --- 0.07038 0.07397 0.08467 0.09998 0.10592 Eigenvalues --- 0.15688 0.15852 0.15930 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16063 Eigenvalues --- 0.16248 0.18849 0.20694 0.21989 0.22793 Eigenvalues --- 0.22964 0.23782 0.24054 0.24474 0.24981 Eigenvalues --- 0.25002 0.27436 0.28323 0.30941 0.32446 Eigenvalues --- 0.33864 0.33966 0.34210 0.34289 0.34304 Eigenvalues --- 0.34495 0.34961 0.35046 0.35341 0.35630 Eigenvalues --- 0.35709 0.35882 0.41214 0.42270 0.42418 Eigenvalues --- 0.42543 0.42837 0.45472 0.46414 0.46949 Eigenvalues --- 0.47696 0.51000 0.55828 0.69375 0.84127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-3.17107323D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46980 -1.54518 -0.70150 0.73877 0.09956 RFO-DIIS coefs: -0.04662 -0.01483 Iteration 1 RMS(Cart)= 0.00335976 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 0.00002 0.00010 -0.00001 0.00009 2.66556 R2 2.05974 -0.00001 -0.00004 0.00001 -0.00003 2.05972 R3 2.07207 -0.00000 -0.00002 -0.00000 -0.00002 2.07205 R4 2.07185 -0.00000 -0.00002 0.00001 -0.00001 2.07184 R5 2.61479 -0.00006 -0.00023 0.00001 -0.00022 2.61456 R6 2.62904 -0.00006 -0.00034 0.00005 -0.00029 2.62875 R7 2.63641 0.00006 0.00038 -0.00004 0.00034 2.63674 R8 2.64204 0.00005 0.00031 -0.00005 0.00026 2.64230 R9 2.04491 0.00000 0.00003 -0.00002 0.00001 2.04492 R10 2.62637 -0.00005 -0.00020 -0.00007 -0.00027 2.62610 R11 2.05157 -0.00000 -0.00003 0.00005 0.00002 2.05159 R12 2.64067 0.00008 0.00045 -0.00004 0.00041 2.64108 R13 2.86920 -0.00002 -0.00023 0.00026 0.00003 2.86923 R14 2.62111 -0.00006 -0.00043 0.00008 -0.00035 2.62076 R15 2.04562 -0.00001 -0.00005 0.00002 -0.00003 2.04559 R16 2.04907 -0.00000 -0.00003 0.00002 -0.00000 2.04907 R17 2.69732 -0.00039 -0.00219 0.00038 -0.00181 2.69551 R18 2.86055 0.00023 0.00153 -0.00040 0.00113 2.86168 R19 2.09721 0.00001 0.00010 0.00006 0.00016 2.09737 R20 1.88758 0.00026 0.00126 0.00003 0.00129 1.88887 R21 2.59639 -0.00010 -0.00084 0.00039 -0.00044 2.59594 R22 2.04676 0.00001 0.00001 0.00009 0.00010 2.04686 R23 2.43909 0.00043 0.00111 0.00002 0.00112 2.44022 R24 2.88443 -0.00009 -0.00061 -0.00005 -0.00066 2.88377 R25 2.07008 -0.00002 -0.00012 0.00003 -0.00009 2.06998 R26 2.06716 0.00000 -0.00003 0.00001 -0.00003 2.06713 R27 2.07000 0.00005 0.00058 -0.00028 0.00031 2.07031 A1 1.85432 -0.00000 -0.00006 0.00004 -0.00002 1.85430 A2 1.95091 -0.00000 -0.00003 -0.00003 -0.00006 1.95085 A3 1.95038 -0.00001 -0.00012 0.00003 -0.00009 1.95029 A4 1.90422 0.00000 0.00009 -0.00003 0.00006 1.90428 A5 1.90483 0.00000 0.00007 -0.00000 0.00006 1.90490 A6 1.89805 0.00001 0.00005 -0.00001 0.00005 1.89809 A7 2.05357 -0.00000 0.00004 -0.00009 -0.00005 2.05351 A8 2.17184 0.00001 0.00026 -0.00009 0.00017 2.17200 A9 2.02469 -0.00001 -0.00016 0.00006 -0.00010 2.02460 A10 2.08663 -0.00001 -0.00009 0.00002 -0.00007 2.08656 A11 2.08240 0.00001 0.00005 -0.00002 0.00003 2.08242 A12 2.11692 0.00000 0.00000 0.00006 0.00006 2.11698 A13 2.08382 -0.00001 -0.00005 -0.00004 -0.00009 2.08373 A14 2.12835 0.00001 0.00009 0.00000 0.00009 2.12844 A15 2.07553 -0.00002 -0.00024 0.00001 -0.00023 2.07530 A16 2.07931 0.00001 0.00015 -0.00001 0.00014 2.07944 A17 2.05389 -0.00001 -0.00020 0.00006 -0.00014 2.05374 A18 2.11209 0.00007 0.00093 -0.00021 0.00072 2.11281 A19 2.11689 -0.00005 -0.00071 0.00014 -0.00056 2.11633 A20 2.11701 0.00000 0.00010 -0.00004 0.00006 2.11707 A21 2.05882 -0.00001 -0.00018 0.00004 -0.00014 2.05868 A22 2.10731 0.00001 0.00009 -0.00000 0.00009 2.10739 A23 2.09797 0.00001 0.00006 -0.00002 0.00004 2.09801 A24 2.07076 -0.00002 -0.00026 0.00006 -0.00021 2.07056 A25 2.11445 0.00001 0.00020 -0.00003 0.00017 2.11462 A26 1.91157 -0.00007 -0.00036 0.00050 0.00014 1.91171 A27 1.94117 0.00009 0.00114 -0.00029 0.00085 1.94202 A28 1.85226 -0.00001 -0.00018 -0.00025 -0.00043 1.85183 A29 1.94855 0.00002 -0.00019 0.00026 0.00007 1.94862 A30 1.87777 0.00003 0.00149 -0.00063 0.00086 1.87863 A31 1.92902 -0.00007 -0.00190 0.00039 -0.00152 1.92751 A32 1.79586 -0.00007 -0.00091 0.00098 0.00007 1.79593 A33 2.11243 0.00009 0.00102 -0.00054 0.00047 2.11290 A34 2.06437 0.00002 0.00006 0.00007 0.00012 2.06449 A35 2.10637 -0.00010 -0.00108 0.00048 -0.00061 2.10576 A36 2.18241 -0.00012 -0.00031 -0.00026 -0.00057 2.18184 A37 2.07904 0.00009 0.00047 0.00025 0.00072 2.07975 A38 2.02164 0.00004 -0.00017 0.00003 -0.00014 2.02150 A39 1.91242 -0.00000 0.00022 -0.00026 -0.00004 1.91238 A40 1.96814 0.00003 0.00080 -0.00037 0.00042 1.96856 A41 1.90873 -0.00001 -0.00043 0.00039 -0.00004 1.90869 A42 1.90210 0.00001 0.00069 -0.00012 0.00057 1.90267 A43 1.86771 -0.00002 -0.00108 0.00051 -0.00057 1.86714 A44 1.90203 -0.00002 -0.00029 -0.00011 -0.00040 1.90163 D1 3.13231 0.00000 0.00015 -0.00007 0.00008 3.13238 D2 -1.07543 0.00000 0.00021 -0.00011 0.00010 -1.07532 D3 1.05640 0.00000 0.00017 -0.00011 0.00006 1.05646 D4 0.01638 -0.00000 0.00012 -0.00010 0.00002 0.01640 D5 -3.13305 0.00000 0.00039 -0.00030 0.00009 -3.13296 D6 3.13342 -0.00000 0.00024 -0.00047 -0.00023 3.13319 D7 0.00223 -0.00000 -0.00017 -0.00010 -0.00027 0.00196 D8 -0.00007 -0.00000 -0.00004 -0.00027 -0.00031 -0.00038 D9 -3.13126 -0.00000 -0.00045 0.00011 -0.00034 -3.13160 D10 3.13949 0.00000 -0.00011 0.00033 0.00022 3.13971 D11 -0.00185 0.00000 -0.00036 0.00046 0.00010 -0.00175 D12 -0.00954 0.00000 0.00015 0.00014 0.00029 -0.00925 D13 3.13231 0.00000 -0.00010 0.00027 0.00017 3.13248 D14 0.01360 -0.00000 -0.00032 0.00030 -0.00001 0.01359 D15 -3.12801 0.00000 0.00019 -0.00004 0.00016 -3.12785 D16 -3.13820 -0.00000 0.00008 -0.00006 0.00002 -3.13818 D17 0.00338 0.00000 0.00059 -0.00040 0.00019 0.00357 D18 -0.01683 0.00000 0.00056 -0.00021 0.00035 -0.01648 D19 3.09772 0.00001 0.00187 -0.00071 0.00117 3.09889 D20 3.12478 0.00000 0.00004 0.00014 0.00018 3.12495 D21 -0.04386 0.00001 0.00136 -0.00037 0.00100 -0.04286 D22 0.00690 -0.00001 -0.00045 0.00008 -0.00037 0.00654 D23 -3.12408 -0.00001 -0.00068 0.00009 -0.00059 -3.12467 D24 -3.10756 -0.00001 -0.00180 0.00059 -0.00121 -3.10878 D25 0.04464 -0.00001 -0.00204 0.00060 -0.00143 0.04321 D26 2.64539 -0.00002 -0.00148 0.00036 -0.00111 2.64428 D27 -1.47564 0.00003 -0.00117 0.00084 -0.00033 -1.47598 D28 0.62314 -0.00001 -0.00295 0.00099 -0.00196 0.62118 D29 -0.52423 -0.00001 -0.00010 -0.00016 -0.00025 -0.52449 D30 1.63792 0.00003 0.00021 0.00032 0.00052 1.63845 D31 -2.54648 -0.00001 -0.00157 0.00047 -0.00110 -2.54758 D32 0.00610 0.00000 0.00010 -0.00005 0.00005 0.00615 D33 -3.13576 0.00000 0.00036 -0.00018 0.00018 -3.13558 D34 3.13679 0.00000 0.00034 -0.00006 0.00028 3.13707 D35 -0.00507 0.00000 0.00060 -0.00019 0.00041 -0.00466 D36 2.69292 0.00003 -0.00114 -0.00119 -0.00232 2.69060 D37 0.53510 -0.00006 -0.00221 -0.00135 -0.00356 0.53154 D38 -1.58430 -0.00000 -0.00073 -0.00156 -0.00229 -1.58658 D39 -2.67599 -0.00000 0.00196 0.00032 0.00228 -2.67371 D40 0.47101 0.00002 0.00628 0.00017 0.00645 0.47746 D41 -0.53500 -0.00001 0.00219 0.00094 0.00313 -0.53187 D42 2.61200 0.00001 0.00651 0.00078 0.00730 2.61930 D43 1.55442 -0.00001 0.00268 0.00057 0.00324 1.55766 D44 -1.58176 0.00002 0.00700 0.00041 0.00741 -1.57435 D45 0.03220 0.00001 0.00203 -0.00013 0.00190 0.03409 D46 -3.12549 0.00001 0.00114 0.00119 0.00233 -3.12317 D47 -3.11494 -0.00001 -0.00240 0.00003 -0.00237 -3.11731 D48 0.01056 -0.00002 -0.00329 0.00135 -0.00194 0.00862 D49 -2.09995 -0.00005 -0.00901 -0.00074 -0.00975 -2.10970 D50 0.02193 -0.00001 -0.00744 -0.00133 -0.00877 0.01317 D51 2.14110 -0.00002 -0.00758 -0.00144 -0.00902 2.13208 D52 1.02700 -0.00005 -0.00982 0.00046 -0.00937 1.01764 D53 -3.13430 -0.00002 -0.00825 -0.00013 -0.00838 3.14050 D54 -1.01513 -0.00002 -0.00839 -0.00024 -0.00863 -1.02376 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016861 0.001800 NO RMS Displacement 0.003361 0.001200 NO Predicted change in Energy=-5.438805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107514 -0.135899 0.174723 2 8 0 -0.036806 -0.062760 1.581603 3 6 0 1.219157 -0.012356 2.159768 4 6 0 2.413873 -0.010155 1.447211 5 6 0 3.625418 0.053701 2.142310 6 6 0 3.675383 0.099383 3.530332 7 6 0 2.461965 0.099858 4.223802 8 6 0 1.248989 0.048590 3.553422 9 1 0 0.308772 0.054650 4.093520 10 1 0 2.495187 0.151520 5.304539 11 6 0 5.003370 0.112960 4.266258 12 8 0 4.853068 0.797153 5.508800 13 1 0 5.574894 0.396958 6.072632 14 6 0 5.537117 -1.290562 4.462358 15 6 0 6.372093 -1.591231 5.510928 16 8 0 6.745864 -0.757087 6.423055 17 6 0 6.903973 -3.014449 5.653448 18 1 0 6.596132 -3.426075 6.620751 19 1 0 6.556396 -3.678463 4.856674 20 1 0 7.999351 -2.995043 5.648012 21 1 0 5.250994 -2.052966 3.748155 22 1 0 5.697990 0.707351 3.636940 23 1 0 4.553439 0.068066 1.579093 24 1 0 2.423417 -0.047298 0.365766 25 1 0 -1.167580 -0.175934 -0.075597 26 1 0 0.340706 0.744266 -0.301384 27 1 0 0.387097 -1.035296 -0.210591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410552 0.000000 3 C 2.390757 1.383567 0.000000 4 C 2.827088 2.454924 1.391075 0.000000 5 C 4.223994 3.706729 2.407231 1.398243 0.000000 6 C 5.062191 4.195734 2.814956 2.437786 1.389672 7 C 4.801337 3.640263 2.411929 2.779186 2.385029 8 C 3.645509 2.356637 1.395305 2.407598 2.763816 9 H 3.945449 2.538294 2.138384 3.382099 3.848033 10 H 5.759485 4.507456 3.397748 3.861571 3.359565 11 C 6.551620 5.713285 4.332814 3.829841 2.532473 12 O 7.343728 6.330340 5.007658 4.806030 3.659659 13 H 8.207254 7.202213 5.869454 5.617145 4.400649 14 C 7.181846 6.393345 5.057718 4.526059 3.293062 15 C 8.519295 7.671363 6.346328 5.889067 4.647324 16 O 9.294962 8.362198 7.019596 6.639509 5.359043 17 C 9.352189 8.571278 7.316796 6.846840 5.700050 18 H 9.864856 8.983360 7.775969 7.478323 6.402376 19 H 8.881336 8.201812 7.014255 6.499341 5.466943 20 H 10.190822 9.471736 8.187508 7.599595 6.380915 21 H 6.719983 6.051091 4.789862 4.185293 3.107939 22 H 6.811893 6.140469 4.770740 4.011876 2.637561 23 H 4.872200 4.592109 3.385423 2.145053 1.085653 24 H 2.539677 2.744302 2.160996 1.082124 2.147351 25 H 1.089956 2.009420 3.274161 3.895283 5.286272 26 H 1.096481 2.083134 2.720555 2.815094 4.151849 27 H 1.096368 2.082661 2.712440 2.811946 4.148347 6 7 8 9 10 6 C 0.000000 7 C 1.397600 0.000000 8 C 2.427035 1.386848 0.000000 9 H 3.413685 2.157604 1.084320 0.000000 10 H 2.131523 1.082480 2.151747 2.501272 0.000000 11 C 1.518328 2.541794 3.821997 4.698136 2.714866 12 O 2.405860 2.802644 4.168122 4.817152 2.453195 13 H 3.187473 3.632736 5.018091 5.636142 3.183521 14 C 2.503332 3.383302 4.583397 5.411212 3.470187 15 C 3.748758 4.450346 5.724250 6.440639 4.255605 16 O 4.304560 4.891100 6.252963 6.893606 4.488307 17 C 4.962597 5.610191 6.765439 7.439719 5.438979 18 H 5.523614 5.938763 7.076280 7.617954 5.599048 19 H 4.932701 5.607193 6.614980 7.317878 5.600247 20 H 5.723350 6.501494 7.695349 8.417961 6.349381 21 H 2.676304 3.555218 4.524434 5.383946 3.857014 22 H 2.114693 3.344445 4.498283 5.447765 3.653461 23 H 2.139929 3.371908 3.849382 4.933530 4.257031 24 H 3.406378 3.861034 3.398474 4.286987 4.943294 25 H 6.044238 5.633338 4.365776 4.428806 6.516821 26 H 5.120350 5.039078 4.021004 4.448794 6.034857 27 H 5.108309 5.025683 4.010668 4.440663 6.022394 11 12 13 14 15 11 C 0.000000 12 O 1.426402 0.000000 13 H 1.915798 0.999548 0.000000 14 C 1.514336 2.433417 2.332838 0.000000 15 C 2.515328 2.830516 2.214482 1.373713 0.000000 16 O 2.906035 2.614231 1.681008 2.364317 1.291307 17 C 3.913730 4.330756 3.685087 2.501756 1.526027 18 H 4.539306 4.702165 3.994864 3.215678 2.156050 19 H 4.139489 4.832984 4.364740 2.626117 2.195120 20 H 4.532640 4.929424 4.190938 3.220812 2.153473 21 H 2.240755 3.373632 3.392673 1.083149 2.139493 22 H 1.109882 2.055679 2.458474 2.167684 3.041337 23 H 2.724943 4.007985 4.619896 3.335673 4.638977 24 H 4.679282 5.750400 6.534332 5.293666 6.666969 25 H 7.550880 8.269256 9.142751 8.172416 9.489942 26 H 6.557616 7.356796 8.255024 7.337332 8.695697 27 H 6.532277 7.484264 8.273058 6.958758 8.298495 16 17 18 19 20 16 O 0.000000 17 C 2.390183 0.000000 18 H 2.680485 1.095388 0.000000 19 H 3.320223 1.093879 1.782482 0.000000 20 H 2.679620 1.095563 1.760975 1.781964 0.000000 21 H 3.327014 2.699432 3.456389 2.361171 3.471373 22 H 3.317387 4.401421 5.176389 4.632492 4.800874 23 H 5.380667 5.623815 6.465287 5.365712 6.149232 24 H 7.475165 7.539162 8.243332 7.101770 8.226929 25 H 10.256355 10.297044 10.755450 9.810954 11.168693 26 H 9.407347 9.626237 10.219493 9.208740 10.393872 27 H 9.193290 8.987418 9.535993 8.409742 9.803583 21 22 23 24 25 21 H 0.000000 22 H 2.798486 0.000000 23 H 3.112908 2.439963 0.000000 24 H 4.843393 4.689659 2.454071 0.000000 25 H 7.703404 7.854882 5.960502 3.620305 0.000000 26 H 6.952280 6.649228 4.662676 2.325800 1.781201 27 H 6.353331 6.785712 4.666774 2.335578 1.781502 26 27 26 H 0.000000 27 H 1.782481 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989929 -0.824647 0.020413 2 8 0 -4.116028 0.060546 0.685534 3 6 0 -2.798359 0.098791 0.265363 4 6 0 -2.283130 -0.661967 -0.779087 5 6 0 -0.933654 -0.530674 -1.120787 6 6 0 -0.082043 0.328380 -0.436701 7 6 0 -0.623730 1.084796 0.606225 8 6 0 -1.962062 0.978239 0.953879 9 1 0 -2.381218 1.570268 1.759831 10 1 0 0.031883 1.767265 1.131744 11 6 0 1.392313 0.414460 -0.789101 12 8 0 1.881428 1.718036 -0.479135 13 1 0 2.855902 1.559460 -0.323089 14 6 0 2.189337 -0.663369 -0.084650 15 6 0 3.520659 -0.486106 0.203875 16 8 0 4.197375 0.584229 -0.048935 17 6 0 4.288210 -1.610506 0.893330 18 1 0 4.695826 -1.247840 1.843172 19 1 0 3.668460 -2.491357 1.084600 20 1 0 5.140540 -1.903497 0.270475 21 1 0 1.685021 -1.584862 0.179411 22 1 0 1.453809 0.285118 -1.889704 23 1 0 -0.541556 -1.118035 -1.945353 24 1 0 -2.908333 -1.345898 -1.337973 25 1 0 -5.961975 -0.711427 0.500320 26 1 0 -5.084507 -0.579564 -1.044134 27 1 0 -4.661732 -1.866506 0.114434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699763 0.2747067 0.2635556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.8836126623 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001140 -0.000068 -0.000078 Ang= 0.13 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) = -652.891841003 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0040 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 -0.000000694 -0.000000805 0.000000212 2 8 -0.000005537 -0.000000273 -0.000008346 3 6 -0.000007250 -0.000001815 0.000023294 4 6 0.000010174 -0.000003499 -0.000002794 5 6 0.000009318 -0.000005561 0.000008486 6 6 -0.000053422 -0.000016951 -0.000000841 7 6 0.000015413 -0.000011929 0.000002059 8 6 -0.000009416 -0.000001701 -0.000020673 9 1 -0.000000620 -0.000000273 0.000000286 10 1 0.000006151 0.000012363 -0.000002656 11 6 0.000049770 0.000022133 0.000051331 12 8 0.000004713 -0.000009703 -0.000067860 13 1 0.000016252 -0.000022026 0.000059610 14 6 0.000014258 0.000023873 0.000009103 15 6 -0.000074637 -0.000098462 -0.000078120 16 8 0.000022440 0.000062637 0.000069104 17 6 0.000039723 0.000026736 0.000018209 18 1 -0.000006054 0.000010284 -0.000004472 19 1 -0.000008316 -0.000000952 -0.000002079 20 1 -0.000012619 -0.000010382 -0.000018081 21 1 -0.000008324 0.000003366 -0.000000386 22 1 -0.000003066 0.000016287 -0.000033223 23 1 0.000000890 0.000003929 -0.000003706 24 1 0.000003346 0.000002228 0.000001993 25 1 -0.000001116 -0.000000287 0.000000095 26 1 0.000000250 0.000000557 0.000000320 27 1 -0.000001626 0.000000227 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098462 RMS 0.000026359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095904 RMS 0.000016119 Search for a local minimum. Step number 18 out of a maximum of 135 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 10 11 12 13 14 15 16 17 18 DE= -2.71D-06 DEPred=-5.44D-07 R= 4.98D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 2.9826D+00 8.1251D-02 Trust test= 4.98D+00 RLast= 2.71D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00073 0.00200 0.00399 0.00913 0.01438 Eigenvalues --- 0.01521 0.02138 0.02147 0.02151 0.02167 Eigenvalues --- 0.02174 0.02191 0.02202 0.02210 0.02237 Eigenvalues --- 0.02289 0.03201 0.05285 0.05794 0.06778 Eigenvalues --- 0.07076 0.07547 0.08437 0.09999 0.10593 Eigenvalues --- 0.15682 0.15851 0.15914 0.15933 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16046 Eigenvalues --- 0.16279 0.18426 0.20741 0.21991 0.22800 Eigenvalues --- 0.23078 0.23736 0.24204 0.24759 0.24914 Eigenvalues --- 0.25002 0.25737 0.28906 0.30996 0.32330 Eigenvalues --- 0.33884 0.34114 0.34287 0.34304 0.34311 Eigenvalues --- 0.34494 0.34956 0.35048 0.35343 0.35633 Eigenvalues --- 0.35705 0.35882 0.39628 0.41520 0.42408 Eigenvalues --- 0.42542 0.42649 0.45688 0.46456 0.46912 Eigenvalues --- 0.47760 0.51099 0.57057 0.79206 0.80832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.96493632D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.97234 0.51331 -0.44148 -0.20593 0.10741 RFO-DIIS coefs: 0.04126 0.01310 0.00000 Iteration 1 RMS(Cart)= 0.00341770 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66556 0.00000 0.00002 -0.00000 0.00002 2.66557 R2 2.05972 0.00000 -0.00001 0.00001 -0.00000 2.05971 R3 2.07205 0.00000 -0.00000 0.00000 -0.00000 2.07205 R4 2.07184 -0.00000 -0.00000 0.00000 -0.00000 2.07183 R5 2.61456 0.00001 -0.00006 0.00003 -0.00003 2.61453 R6 2.62875 0.00001 -0.00016 0.00006 -0.00010 2.62865 R7 2.63674 -0.00001 0.00018 -0.00005 0.00013 2.63687 R8 2.64230 -0.00000 0.00017 -0.00005 0.00012 2.64242 R9 2.04492 -0.00000 0.00001 -0.00001 -0.00000 2.04492 R10 2.62610 -0.00001 -0.00014 0.00000 -0.00014 2.62596 R11 2.05159 0.00000 -0.00000 0.00002 0.00002 2.05160 R12 2.64108 -0.00001 0.00018 -0.00008 0.00010 2.64118 R13 2.86923 0.00003 -0.00003 0.00012 0.00010 2.86932 R14 2.62076 0.00002 -0.00019 0.00007 -0.00012 2.62064 R15 2.04559 -0.00000 -0.00000 0.00001 0.00001 2.04560 R16 2.04907 0.00000 -0.00001 0.00001 -0.00000 2.04906 R17 2.69551 -0.00002 -0.00067 0.00031 -0.00036 2.69515 R18 2.86168 -0.00003 0.00046 -0.00028 0.00017 2.86185 R19 2.09737 0.00003 -0.00003 0.00007 0.00005 2.09742 R20 1.88887 0.00005 0.00033 -0.00001 0.00032 1.88919 R21 2.59594 -0.00003 -0.00019 0.00011 -0.00008 2.59586 R22 2.04686 -0.00000 0.00000 0.00001 0.00001 2.04687 R23 2.44022 0.00010 0.00026 -0.00007 0.00019 2.44041 R24 2.88377 -0.00002 -0.00009 -0.00000 -0.00009 2.88369 R25 2.06998 -0.00001 -0.00002 -0.00000 -0.00002 2.06996 R26 2.06713 0.00000 -0.00001 0.00001 -0.00000 2.06713 R27 2.07031 -0.00001 0.00016 -0.00012 0.00004 2.07036 A1 1.85430 -0.00000 -0.00001 0.00001 -0.00000 1.85430 A2 1.95085 -0.00000 -0.00001 -0.00001 -0.00001 1.95084 A3 1.95029 0.00000 -0.00004 0.00003 -0.00001 1.95028 A4 1.90428 0.00000 0.00003 -0.00001 0.00001 1.90429 A5 1.90490 -0.00000 0.00002 -0.00001 0.00001 1.90491 A6 1.89809 -0.00000 0.00001 -0.00001 0.00001 1.89810 A7 2.05351 0.00001 -0.00000 0.00001 0.00001 2.05352 A8 2.17200 -0.00000 0.00008 -0.00004 0.00004 2.17205 A9 2.02460 0.00001 -0.00008 0.00003 -0.00005 2.02455 A10 2.08656 -0.00001 -0.00000 0.00001 0.00001 2.08657 A11 2.08242 0.00000 -0.00001 -0.00001 -0.00002 2.08241 A12 2.11698 0.00000 0.00000 0.00003 0.00003 2.11701 A13 2.08373 -0.00000 0.00000 -0.00002 -0.00001 2.08372 A14 2.12844 0.00000 0.00002 -0.00002 0.00001 2.12845 A15 2.07530 -0.00000 -0.00005 0.00002 -0.00003 2.07527 A16 2.07944 0.00000 0.00003 -0.00000 0.00002 2.07947 A17 2.05374 0.00000 -0.00004 0.00005 0.00001 2.05375 A18 2.11281 -0.00003 0.00041 -0.00021 0.00020 2.11301 A19 2.11633 0.00002 -0.00037 0.00014 -0.00022 2.11610 A20 2.11707 -0.00000 0.00003 -0.00003 0.00001 2.11707 A21 2.05868 -0.00001 -0.00003 0.00000 -0.00003 2.05865 A22 2.10739 0.00001 -0.00000 0.00002 0.00002 2.10741 A23 2.09801 -0.00000 -0.00001 -0.00001 -0.00001 2.09800 A24 2.07056 -0.00000 -0.00009 0.00004 -0.00005 2.07051 A25 2.11462 0.00000 0.00009 -0.00003 0.00006 2.11468 A26 1.91171 0.00003 -0.00030 0.00024 -0.00006 1.91164 A27 1.94202 -0.00006 0.00024 -0.00053 -0.00029 1.94173 A28 1.85183 0.00000 0.00003 -0.00010 -0.00006 1.85177 A29 1.94862 0.00001 0.00010 -0.00007 0.00002 1.94864 A30 1.87863 0.00000 0.00051 -0.00006 0.00045 1.87908 A31 1.92751 0.00002 -0.00058 0.00054 -0.00003 1.92747 A32 1.79593 0.00005 -0.00032 0.00064 0.00032 1.79625 A33 2.11290 0.00002 0.00072 -0.00010 0.00061 2.11351 A34 2.06449 -0.00002 -0.00018 -0.00016 -0.00033 2.06415 A35 2.10576 -0.00000 -0.00055 0.00026 -0.00029 2.10547 A36 2.18184 -0.00001 0.00010 -0.00001 0.00009 2.18193 A37 2.07975 0.00001 -0.00002 0.00003 0.00000 2.07976 A38 2.02150 0.00000 -0.00009 -0.00001 -0.00010 2.02140 A39 1.91238 -0.00001 0.00012 -0.00012 -0.00000 1.91238 A40 1.96856 -0.00001 0.00027 -0.00021 0.00005 1.96861 A41 1.90869 0.00002 -0.00022 0.00023 0.00000 1.90869 A42 1.90267 0.00000 0.00016 -0.00009 0.00007 1.90274 A43 1.86714 0.00001 -0.00034 0.00026 -0.00008 1.86706 A44 1.90163 -0.00001 -0.00001 -0.00004 -0.00005 1.90158 D1 3.13238 0.00000 0.00001 -0.00001 -0.00000 3.13238 D2 -1.07532 -0.00000 0.00003 -0.00002 0.00001 -1.07532 D3 1.05646 0.00000 0.00001 -0.00002 -0.00000 1.05646 D4 0.01640 0.00000 0.00008 -0.00001 0.00007 0.01646 D5 -3.13296 -0.00000 0.00015 -0.00012 0.00002 -3.13294 D6 3.13319 -0.00000 0.00006 -0.00009 -0.00003 3.13316 D7 0.00196 0.00000 -0.00002 0.00002 0.00000 0.00197 D8 -0.00038 0.00000 -0.00001 0.00002 0.00002 -0.00036 D9 -3.13160 0.00000 -0.00009 0.00013 0.00004 -3.13156 D10 3.13971 0.00000 -0.00008 0.00005 -0.00003 3.13968 D11 -0.00175 -0.00000 -0.00016 0.00010 -0.00006 -0.00181 D12 -0.00925 -0.00000 -0.00001 -0.00006 -0.00007 -0.00932 D13 3.13248 -0.00000 -0.00009 -0.00000 -0.00010 3.13238 D14 0.01359 0.00000 -0.00004 0.00007 0.00003 0.01362 D15 -3.12785 -0.00000 0.00016 -0.00003 0.00013 -3.12772 D16 -3.13818 -0.00000 0.00004 -0.00004 0.00000 -3.13817 D17 0.00357 -0.00000 0.00024 -0.00014 0.00010 0.00368 D18 -0.01648 -0.00000 0.00011 -0.00013 -0.00002 -0.01650 D19 3.09889 -0.00001 0.00013 -0.00059 -0.00046 3.09842 D20 3.12495 -0.00000 -0.00009 -0.00003 -0.00012 3.12483 D21 -0.04286 -0.00001 -0.00008 -0.00049 -0.00057 -0.04343 D22 0.00654 0.00000 -0.00013 0.00009 -0.00004 0.00650 D23 -3.12467 0.00000 -0.00008 0.00022 0.00014 -3.12453 D24 -3.10878 0.00001 -0.00016 0.00056 0.00040 -3.10837 D25 0.04321 0.00001 -0.00012 0.00070 0.00058 0.04379 D26 2.64428 0.00001 -0.00468 0.00058 -0.00410 2.64018 D27 -1.47598 0.00000 -0.00460 0.00028 -0.00432 -1.48029 D28 0.62118 -0.00000 -0.00515 0.00058 -0.00456 0.61662 D29 -0.52449 0.00001 -0.00465 0.00009 -0.00456 -0.52904 D30 1.63845 -0.00000 -0.00457 -0.00020 -0.00477 1.63367 D31 -2.54758 -0.00001 -0.00512 0.00010 -0.00502 -2.55260 D32 0.00615 -0.00000 0.00009 -0.00000 0.00008 0.00624 D33 -3.13558 -0.00000 0.00017 -0.00006 0.00011 -3.13546 D34 3.13707 -0.00000 0.00004 -0.00014 -0.00010 3.13697 D35 -0.00466 -0.00000 0.00012 -0.00019 -0.00007 -0.00473 D36 2.69060 -0.00004 -0.00236 -0.00049 -0.00285 2.68775 D37 0.53154 0.00001 -0.00251 0.00007 -0.00245 0.52909 D38 -1.58658 -0.00002 -0.00219 -0.00052 -0.00271 -1.58930 D39 -2.67371 -0.00000 0.00216 0.00071 0.00287 -2.67084 D40 0.47746 -0.00001 0.00370 0.00003 0.00374 0.48120 D41 -0.53187 -0.00000 0.00202 0.00058 0.00260 -0.52928 D42 2.61930 -0.00001 0.00356 -0.00010 0.00346 2.62276 D43 1.55766 0.00002 0.00234 0.00082 0.00316 1.56082 D44 -1.57435 0.00001 0.00388 0.00014 0.00402 -1.57033 D45 0.03409 -0.00000 0.00048 -0.00034 0.00013 0.03423 D46 -3.12317 0.00000 -0.00016 0.00038 0.00022 -3.12295 D47 -3.11731 0.00000 -0.00110 0.00035 -0.00075 -3.11806 D48 0.00862 0.00001 -0.00174 0.00107 -0.00067 0.00795 D49 -2.10970 -0.00000 -0.00168 -0.00013 -0.00181 -2.11151 D50 0.01317 -0.00001 -0.00121 -0.00048 -0.00169 0.01148 D51 2.13208 -0.00002 -0.00120 -0.00051 -0.00172 2.13037 D52 1.01764 0.00000 -0.00226 0.00052 -0.00174 1.01590 D53 3.14050 -0.00001 -0.00179 0.00018 -0.00161 3.13889 D54 -1.02376 -0.00001 -0.00178 0.00014 -0.00164 -1.02540 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012369 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-1.717613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108446 -0.135813 0.175841 2 8 0 -0.036620 -0.065193 1.582801 3 6 0 1.219742 -0.013662 2.159958 4 6 0 2.413813 -0.007936 1.446440 5 6 0 3.625867 0.056780 2.140705 6 6 0 3.676892 0.099853 3.528697 7 6 0 2.464007 0.096793 4.223203 8 6 0 1.250617 0.044687 3.553769 9 1 0 0.310811 0.048105 4.094599 10 1 0 2.498064 0.146549 5.304007 11 6 0 5.005350 0.113827 4.263869 12 8 0 4.856113 0.800100 5.505174 13 1 0 5.576258 0.398584 6.070513 14 6 0 5.537865 -1.289966 4.462068 15 6 0 6.370489 -1.591200 5.512289 16 8 0 6.743267 -0.757279 6.425166 17 6 0 6.900949 -3.014783 5.655981 18 1 0 6.592427 -3.425416 6.623476 19 1 0 6.553105 -3.679048 4.859534 20 1 0 7.996369 -2.996422 5.650960 21 1 0 5.253223 -2.052272 3.747157 22 1 0 5.700080 0.706352 3.632871 23 1 0 4.553384 0.074026 1.576724 24 1 0 2.422551 -0.042960 0.364919 25 1 0 -1.168659 -0.177247 -0.073615 26 1 0 0.337812 0.746035 -0.298992 27 1 0 0.387413 -1.033613 -0.211586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410560 0.000000 3 C 2.390758 1.383550 0.000000 4 C 2.827112 2.454892 1.391023 0.000000 5 C 4.224082 3.706743 2.407233 1.398309 0.000000 6 C 5.062209 4.195703 2.814945 2.437782 1.389597 7 C 4.801328 3.640206 2.411924 2.779190 2.385019 8 C 3.645549 2.356643 1.395373 2.407618 2.763821 9 H 3.945410 2.538242 2.138412 3.382085 3.848035 10 H 5.759488 4.507420 3.397767 3.861578 3.359535 11 C 6.551733 5.713286 4.332843 3.829986 2.532598 12 O 7.343335 6.330291 5.007582 4.805317 3.658644 13 H 8.206619 7.201323 5.868699 5.616793 4.400482 14 C 7.182244 6.392584 5.057158 4.527396 3.295176 15 C 8.518945 7.669461 6.344837 5.890088 4.649341 16 O 9.294421 8.360285 7.018141 6.640286 5.360735 17 C 9.351578 8.568590 7.314712 6.848047 5.702440 18 H 9.863832 8.980188 7.773597 7.479417 6.404795 19 H 8.880751 8.198866 7.011956 6.500769 5.469658 20 H 10.190586 9.469474 8.185758 7.600919 6.383198 21 H 6.721205 6.051063 4.790000 4.187464 3.110799 22 H 6.811701 6.140668 4.770883 4.011264 2.636449 23 H 4.872285 4.592119 3.385413 2.145101 1.085661 24 H 2.539747 2.744313 2.160966 1.082124 2.147402 25 H 1.089953 2.009423 3.274152 3.895297 5.286347 26 H 1.096480 2.083131 2.720547 2.815100 4.151927 27 H 1.096367 2.082658 2.712433 2.812003 4.148472 6 7 8 9 10 6 C 0.000000 7 C 1.397654 0.000000 8 C 2.427031 1.386785 0.000000 9 H 3.413711 2.157583 1.084318 0.000000 10 H 2.131558 1.082485 2.151705 2.501287 0.000000 11 C 1.518379 2.541726 3.821917 4.698050 2.714672 12 O 2.405695 2.803616 4.168721 4.818194 2.455197 13 H 3.187109 3.631768 5.017013 5.634892 3.182190 14 C 2.503198 3.380644 4.581135 5.408101 3.465952 15 C 3.748302 4.446535 5.720579 6.435594 4.249569 16 O 4.304285 4.887755 6.249583 6.888881 4.482818 17 C 4.961939 5.605462 6.760614 7.432975 5.431694 18 H 5.523181 5.933896 7.071044 7.610471 5.591399 19 H 4.931918 5.602018 6.609660 7.310474 5.592504 20 H 5.722657 6.497192 7.691016 8.411850 6.342713 21 H 2.676599 3.553143 4.522775 5.381425 3.853504 22 H 2.114707 3.345478 4.499087 5.448918 3.654994 23 H 2.139884 3.371923 3.849394 4.933538 4.257022 24 H 3.406355 3.861037 3.398510 4.286986 4.943299 25 H 6.044237 5.633295 4.365783 4.428727 6.516788 26 H 5.120372 5.039094 4.021053 4.448762 6.034872 27 H 5.108340 5.025676 4.010704 4.440632 6.022408 11 12 13 14 15 11 C 0.000000 12 O 1.426212 0.000000 13 H 1.915982 0.999716 0.000000 14 C 1.514427 2.433357 2.332331 0.000000 15 C 2.515805 2.830495 2.213969 1.373670 0.000000 16 O 2.906955 2.614032 1.680389 2.364425 1.291407 17 C 3.914009 4.330984 3.684795 2.501683 1.525982 18 H 4.540132 4.703230 3.995165 3.216198 2.156001 19 H 4.139596 4.833155 4.364376 2.626100 2.195118 20 H 4.532534 4.929101 4.190349 3.220202 2.153453 21 H 2.240628 3.374069 3.392496 1.083157 2.139290 22 H 1.109907 2.055866 2.460112 2.167757 3.043092 23 H 2.725180 4.006438 4.620146 3.339893 4.643654 24 H 4.679449 5.749365 6.534113 5.295926 6.669234 25 H 7.550953 8.268977 9.141980 8.172395 9.488960 26 H 6.557843 7.355699 8.254250 7.338497 8.696370 27 H 6.532355 7.484192 8.272852 6.959592 8.298847 16 17 18 19 20 16 O 0.000000 17 C 2.390153 0.000000 18 H 2.679746 1.095377 0.000000 19 H 3.320256 1.093879 1.782517 0.000000 20 H 2.680190 1.095586 1.760931 1.781950 0.000000 21 H 3.327006 2.699081 3.457196 2.360821 3.469977 22 H 3.320748 4.402489 5.177983 4.632935 4.801683 23 H 5.384612 5.629577 6.470973 5.372270 6.154770 24 H 7.476994 7.542090 8.246115 7.105221 8.229983 25 H 10.255203 10.295555 10.753422 9.809394 11.167643 26 H 9.407663 9.627057 10.219676 9.209865 10.395259 27 H 9.193461 8.987744 9.536299 8.410134 9.803994 21 22 23 24 25 21 H 0.000000 22 H 2.796918 0.000000 23 H 3.117963 2.437722 0.000000 24 H 4.846604 4.688622 2.454100 0.000000 25 H 7.704193 7.854831 5.960582 3.620378 0.000000 26 H 6.954359 6.649439 4.662719 2.325817 1.781208 27 H 6.354953 6.784672 4.666930 2.335709 1.781504 26 27 26 H 0.000000 27 H 1.782483 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.990334 -0.822250 0.019663 2 8 0 -4.114755 0.058676 0.688253 3 6 0 -2.797602 0.097896 0.266611 4 6 0 -2.284385 -0.657791 -0.782433 5 6 0 -0.935156 -0.525882 -1.125138 6 6 0 -0.081967 0.328739 -0.437628 7 6 0 -0.621685 1.080163 0.609990 8 6 0 -1.959626 0.973028 0.958713 9 1 0 -2.377317 1.561225 1.768221 10 1 0 0.035199 1.759349 1.138180 11 6 0 1.392234 0.415146 -0.790814 12 8 0 1.881429 1.718225 -0.479762 13 1 0 2.855693 1.559336 -0.321662 14 6 0 2.189356 -0.663485 -0.087507 15 6 0 3.519984 -0.486169 0.203967 16 8 0 4.196668 0.585263 -0.044760 17 6 0 4.286940 -1.611896 0.891816 18 1 0 4.694119 -1.250990 1.842502 19 1 0 3.667005 -2.493042 1.081115 20 1 0 5.139620 -1.903886 0.268928 21 1 0 1.685542 -1.586355 0.172711 22 1 0 1.453053 0.286475 -1.891559 23 1 0 -0.544660 -1.109166 -1.953361 24 1 0 -2.910883 -1.338206 -1.344151 25 1 0 -5.961657 -0.710624 0.501400 26 1 0 -5.086029 -0.571550 -1.043474 27 1 0 -4.662973 -1.864879 0.107860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9692177 0.2747060 0.2636832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9014267290 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.19D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001267 -0.000056 0.000075 Ang= -0.15 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) = -652.891841140 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0040 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 0.000002960 0.000000150 0.000006770 2 8 -0.000011885 -0.000001359 -0.000013284 3 6 -0.000004580 0.000000412 0.000040742 4 6 0.000025102 -0.000002967 -0.000005495 5 6 -0.000002728 -0.000004583 -0.000016481 6 6 -0.000066946 -0.000036161 0.000010236 7 6 0.000035560 0.000003160 -0.000003168 8 6 -0.000019181 0.000001188 -0.000039083 9 1 -0.000000431 -0.000001998 0.000004019 10 1 0.000001897 0.000006282 -0.000000646 11 6 0.000061276 -0.000039726 0.000007299 12 8 0.000077426 -0.000018698 0.000022015 13 1 -0.000026007 0.000005756 0.000034984 14 6 -0.000000916 0.000028071 -0.000026736 15 6 -0.000069487 -0.000030280 -0.000009749 16 8 0.000002563 0.000040224 0.000022954 17 6 0.000069217 0.000017292 0.000014113 18 1 -0.000017367 0.000010019 -0.000005440 19 1 -0.000007663 0.000001214 -0.000003090 20 1 -0.000020052 -0.000011217 -0.000017168 21 1 -0.000019234 0.000002978 -0.000003318 22 1 -0.000008455 0.000027126 -0.000016854 23 1 0.000001147 0.000000602 -0.000000693 24 1 0.000000616 0.000002179 -0.000000119 25 1 -0.000001917 0.000000006 -0.000000515 26 1 -0.000000038 0.000000404 -0.000000230 27 1 -0.000000877 -0.000000076 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077426 RMS 0.000023284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080722 RMS 0.000018830 Search for a local minimum. Step number 19 out of a maximum of 135 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 10 11 12 13 14 15 16 17 18 19 DE= -1.37D-07 DEPred=-1.72D-07 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.53D-02 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00075 0.00203 0.00333 0.00886 0.01438 Eigenvalues --- 0.01528 0.02132 0.02148 0.02150 0.02167 Eigenvalues --- 0.02172 0.02190 0.02201 0.02210 0.02237 Eigenvalues --- 0.02271 0.03217 0.05343 0.05818 0.06832 Eigenvalues --- 0.07080 0.07540 0.08501 0.10000 0.10593 Eigenvalues --- 0.15674 0.15850 0.15925 0.15939 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16050 Eigenvalues --- 0.16275 0.18461 0.20816 0.21991 0.22830 Eigenvalues --- 0.23142 0.23640 0.24194 0.24630 0.24990 Eigenvalues --- 0.25016 0.26124 0.28688 0.30763 0.32631 Eigenvalues --- 0.33883 0.34098 0.34288 0.34301 0.34305 Eigenvalues --- 0.34497 0.34952 0.35047 0.35343 0.35634 Eigenvalues --- 0.35711 0.35882 0.40154 0.41732 0.42401 Eigenvalues --- 0.42582 0.42654 0.45810 0.46447 0.46972 Eigenvalues --- 0.47768 0.51064 0.56277 0.76487 0.80744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22970276D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.81365 -1.88089 -0.31238 0.32318 0.05645 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165118 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66557 -0.00000 0.00001 -0.00003 -0.00001 2.66556 R2 2.05971 0.00000 0.00000 0.00000 0.00000 2.05972 R3 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R4 2.07183 0.00000 -0.00000 0.00000 0.00000 2.07183 R5 2.61453 0.00001 0.00001 0.00002 0.00003 2.61456 R6 2.62865 0.00002 0.00003 0.00002 0.00004 2.62870 R7 2.63687 -0.00002 -0.00002 -0.00004 -0.00005 2.63682 R8 2.64242 -0.00001 -0.00002 -0.00003 -0.00004 2.64238 R9 2.04492 0.00000 -0.00001 0.00001 0.00000 2.04492 R10 2.62596 0.00001 -0.00003 0.00007 0.00004 2.62600 R11 2.05160 0.00000 0.00001 -0.00001 0.00001 2.05161 R12 2.64118 -0.00002 -0.00003 -0.00004 -0.00007 2.64112 R13 2.86932 0.00005 0.00013 0.00013 0.00026 2.86958 R14 2.62064 0.00003 0.00005 0.00001 0.00006 2.62070 R15 2.04560 -0.00000 -0.00001 0.00001 0.00000 2.04560 R16 2.04906 0.00000 0.00000 0.00000 0.00001 2.04907 R17 2.69515 0.00004 -0.00034 0.00009 -0.00025 2.69490 R18 2.86185 -0.00008 0.00011 -0.00016 -0.00004 2.86181 R19 2.09742 0.00002 0.00013 -0.00004 0.00009 2.09751 R20 1.88919 -0.00000 0.00031 -0.00008 0.00023 1.88942 R21 2.59586 -0.00003 -0.00016 0.00011 -0.00005 2.59581 R22 2.04687 0.00001 -0.00000 0.00001 0.00001 2.04688 R23 2.44041 0.00004 0.00027 -0.00003 0.00024 2.44064 R24 2.88369 -0.00001 -0.00017 0.00007 -0.00010 2.88358 R25 2.06996 -0.00000 -0.00002 -0.00000 -0.00002 2.06994 R26 2.06713 0.00000 0.00002 0.00000 0.00002 2.06715 R27 2.07036 -0.00002 -0.00003 -0.00002 -0.00005 2.07031 A1 1.85430 0.00000 -0.00000 0.00000 -0.00000 1.85430 A2 1.95084 -0.00000 -0.00001 0.00001 0.00000 1.95084 A3 1.95028 0.00000 0.00002 -0.00000 0.00002 1.95029 A4 1.90429 -0.00000 0.00000 -0.00001 -0.00000 1.90429 A5 1.90491 -0.00000 -0.00001 -0.00000 -0.00001 1.90490 A6 1.89810 -0.00000 0.00000 -0.00001 -0.00000 1.89810 A7 2.05352 -0.00000 0.00003 -0.00005 -0.00002 2.05350 A8 2.17205 -0.00001 -0.00001 -0.00002 -0.00003 2.17202 A9 2.02455 0.00001 0.00004 -0.00001 0.00003 2.02458 A10 2.08657 -0.00000 -0.00003 0.00003 -0.00000 2.08656 A11 2.08241 -0.00000 0.00003 -0.00003 -0.00000 2.08241 A12 2.11701 0.00000 0.00003 -0.00001 0.00001 2.11702 A13 2.08372 -0.00000 -0.00005 0.00004 -0.00001 2.08371 A14 2.12845 0.00000 -0.00001 0.00000 -0.00000 2.12844 A15 2.07527 -0.00000 -0.00004 0.00001 -0.00003 2.07524 A16 2.07947 -0.00000 0.00005 -0.00002 0.00003 2.07950 A17 2.05375 0.00000 0.00002 -0.00001 0.00001 2.05377 A18 2.11301 -0.00003 -0.00015 -0.00001 -0.00016 2.11285 A19 2.11610 0.00003 0.00012 0.00002 0.00015 2.11625 A20 2.11707 -0.00000 -0.00001 0.00000 -0.00001 2.11706 A21 2.05865 -0.00000 -0.00008 0.00003 -0.00004 2.05861 A22 2.10741 0.00000 0.00009 -0.00003 0.00006 2.10747 A23 2.09800 0.00000 0.00001 -0.00000 0.00001 2.09800 A24 2.07051 0.00000 -0.00002 0.00003 0.00002 2.07052 A25 2.11468 -0.00000 0.00000 -0.00003 -0.00003 2.11466 A26 1.91164 0.00006 0.00011 0.00017 0.00028 1.91193 A27 1.94173 -0.00005 -0.00043 0.00008 -0.00035 1.94137 A28 1.85177 -0.00001 -0.00018 0.00001 -0.00017 1.85160 A29 1.94864 -0.00003 0.00011 -0.00008 0.00003 1.94868 A30 1.87908 -0.00001 0.00028 -0.00017 0.00011 1.87919 A31 1.92747 0.00003 0.00011 -0.00001 0.00010 1.92757 A32 1.79625 0.00007 0.00035 0.00003 0.00038 1.79663 A33 2.11351 -0.00007 0.00023 -0.00004 0.00019 2.11371 A34 2.06415 0.00002 -0.00014 -0.00002 -0.00015 2.06400 A35 2.10547 0.00005 -0.00010 0.00006 -0.00004 2.10544 A36 2.18193 -0.00003 -0.00007 0.00010 0.00003 2.18196 A37 2.07976 0.00001 0.00012 -0.00005 0.00006 2.07982 A38 2.02140 0.00002 -0.00004 -0.00005 -0.00009 2.02131 A39 1.91238 -0.00002 -0.00006 -0.00005 -0.00011 1.91227 A40 1.96861 -0.00001 -0.00006 -0.00005 -0.00011 1.96850 A41 1.90869 0.00002 0.00011 0.00006 0.00017 1.90886 A42 1.90274 0.00001 0.00002 -0.00004 -0.00002 1.90271 A43 1.86706 0.00001 0.00008 0.00008 0.00016 1.86722 A44 1.90158 -0.00001 -0.00008 0.00001 -0.00007 1.90151 D1 3.13238 0.00000 0.00003 -0.00001 0.00002 3.13241 D2 -1.07532 -0.00000 0.00003 -0.00001 0.00002 -1.07529 D3 1.05646 0.00000 0.00004 -0.00001 0.00003 1.05649 D4 0.01646 -0.00000 0.00001 -0.00005 -0.00004 0.01642 D5 -3.13294 -0.00000 -0.00008 0.00001 -0.00007 -3.13301 D6 3.13316 0.00000 -0.00004 0.00012 0.00008 3.13324 D7 0.00197 0.00000 -0.00000 0.00009 0.00009 0.00206 D8 -0.00036 0.00000 0.00005 0.00005 0.00011 -0.00026 D9 -3.13156 0.00000 0.00009 0.00003 0.00012 -3.13144 D10 3.13968 -0.00000 0.00004 -0.00009 -0.00005 3.13963 D11 -0.00181 0.00000 0.00002 -0.00002 -0.00000 -0.00181 D12 -0.00932 -0.00000 -0.00004 -0.00003 -0.00008 -0.00939 D13 3.13238 -0.00000 -0.00007 0.00004 -0.00003 3.13235 D14 0.01362 0.00000 -0.00000 0.00002 0.00002 0.01363 D15 -3.12772 -0.00000 -0.00002 0.00003 0.00001 -3.12771 D16 -3.13817 -0.00000 -0.00004 0.00004 0.00000 -3.13817 D17 0.00368 -0.00000 -0.00005 0.00005 -0.00001 0.00367 D18 -0.01650 -0.00000 -0.00005 -0.00011 -0.00017 -0.01667 D19 3.09842 -0.00000 -0.00040 0.00033 -0.00006 3.09836 D20 3.12483 -0.00000 -0.00004 -0.00012 -0.00016 3.12467 D21 -0.04343 -0.00000 -0.00038 0.00032 -0.00006 -0.04349 D22 0.00650 0.00000 0.00006 0.00014 0.00020 0.00670 D23 -3.12453 0.00000 0.00017 -0.00000 0.00017 -3.12435 D24 -3.10837 0.00000 0.00041 -0.00031 0.00010 -3.10827 D25 0.04379 0.00000 0.00052 -0.00045 0.00007 0.04386 D26 2.64018 0.00002 0.00189 -0.00011 0.00178 2.64196 D27 -1.48029 -0.00001 0.00182 -0.00004 0.00178 -1.47852 D28 0.61662 0.00000 0.00161 -0.00001 0.00160 0.61822 D29 -0.52904 0.00002 0.00154 0.00035 0.00189 -0.52716 D30 1.63367 -0.00001 0.00146 0.00042 0.00188 1.63556 D31 -2.55260 0.00000 0.00125 0.00045 0.00170 -2.55090 D32 0.00624 -0.00000 -0.00001 -0.00007 -0.00008 0.00616 D33 -3.13546 -0.00000 0.00001 -0.00014 -0.00013 -3.13559 D34 3.13697 -0.00000 -0.00013 0.00007 -0.00005 3.13691 D35 -0.00473 -0.00000 -0.00011 0.00001 -0.00010 -0.00483 D36 2.68775 -0.00003 -0.00150 -0.00075 -0.00224 2.68551 D37 0.52909 0.00000 -0.00111 -0.00091 -0.00202 0.52708 D38 -1.58930 -0.00001 -0.00150 -0.00073 -0.00223 -1.59153 D39 -2.67084 -0.00000 0.00150 0.00044 0.00194 -2.66890 D40 0.48120 -0.00001 0.00134 -0.00018 0.00116 0.48236 D41 -0.52928 0.00002 0.00141 0.00066 0.00207 -0.52721 D42 2.62276 0.00001 0.00126 0.00004 0.00129 2.62406 D43 1.56082 0.00001 0.00192 0.00039 0.00230 1.56312 D44 -1.57033 0.00000 0.00176 -0.00024 0.00152 -1.56880 D45 0.03423 -0.00000 -0.00009 -0.00025 -0.00034 0.03389 D46 -3.12295 0.00001 0.00018 -0.00018 -0.00001 -3.12295 D47 -3.11806 0.00001 0.00007 0.00039 0.00046 -3.11760 D48 0.00795 0.00002 0.00034 0.00046 0.00079 0.00874 D49 -2.11151 0.00000 -0.00155 0.00025 -0.00129 -2.11281 D50 0.01148 -0.00001 -0.00161 0.00013 -0.00148 0.01000 D51 2.13037 -0.00001 -0.00167 0.00015 -0.00152 2.12885 D52 1.01590 0.00001 -0.00131 0.00032 -0.00099 1.01491 D53 3.13889 -0.00000 -0.00137 0.00020 -0.00117 3.13772 D54 -1.02540 -0.00000 -0.00143 0.00022 -0.00122 -1.02662 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005511 0.001800 NO RMS Displacement 0.001652 0.001200 NO Predicted change in Energy=-6.860604D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108011 -0.137198 0.176116 2 8 0 -0.036371 -0.065343 1.583015 3 6 0 1.219945 -0.013493 2.160285 4 6 0 2.414103 -0.008633 1.446861 5 6 0 3.626084 0.056422 2.141173 6 6 0 3.676984 0.100657 3.529156 7 6 0 2.464067 0.098638 4.223537 8 6 0 1.250705 0.046175 3.554015 9 1 0 0.310857 0.050285 4.094775 10 1 0 2.498087 0.149466 5.304295 11 6 0 5.005607 0.114893 4.264306 12 8 0 4.856457 0.800065 5.506080 13 1 0 5.575556 0.397078 6.071918 14 6 0 5.538529 -1.288902 4.461216 15 6 0 6.369522 -1.591580 5.512278 16 8 0 6.740767 -0.758925 6.427110 17 6 0 6.900374 -3.015106 5.654486 18 1 0 6.591485 -3.426908 6.621355 19 1 0 6.552912 -3.678482 4.857116 20 1 0 7.995767 -2.996577 5.649784 21 1 0 5.254832 -2.050304 3.744958 22 1 0 5.699889 0.708169 3.633435 23 1 0 4.553647 0.072996 1.577239 24 1 0 2.422947 -0.044572 0.365368 25 1 0 -1.168200 -0.178665 -0.073451 26 1 0 0.338467 0.744152 -0.299438 27 1 0 0.387736 -1.035426 -0.210461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410553 0.000000 3 C 2.390753 1.383568 0.000000 4 C 2.827080 2.454909 1.391047 0.000000 5 C 4.224028 3.706743 2.407231 1.398285 0.000000 6 C 5.062178 4.195716 2.814939 2.437779 1.389620 7 C 4.801336 3.640252 2.411933 2.779197 2.385017 8 C 3.645536 2.356659 1.395345 2.407613 2.763812 9 H 3.945438 2.538282 2.138401 3.382095 3.848030 10 H 5.759526 4.507498 3.397793 3.861586 3.359519 11 C 6.551789 5.713436 4.332969 3.830032 2.532626 12 O 7.343903 6.330808 5.008037 4.805866 3.659155 13 H 8.206636 7.201237 5.868628 5.616987 4.400823 14 C 7.181359 6.392233 5.056789 4.526308 3.293924 15 C 8.517528 7.668374 6.343844 5.888860 4.648301 16 O 9.293397 8.359181 7.017189 6.639717 5.360531 17 C 9.349457 8.567170 7.313439 6.846139 5.700756 18 H 9.861366 8.978500 7.772128 7.477333 6.403063 19 H 8.878082 8.197143 7.010390 6.498259 5.467373 20 H 10.188636 9.468156 8.184568 7.599167 6.381636 21 H 6.719873 6.050693 4.789582 4.185619 3.108575 22 H 6.811711 6.140621 4.770835 4.011397 2.636719 23 H 4.872205 4.592106 3.385409 2.145066 1.085665 24 H 2.539713 2.744328 2.160996 1.082125 2.147376 25 H 1.089956 2.009417 3.274156 3.895273 5.286302 26 H 1.096482 2.083127 2.720528 2.815051 4.151865 27 H 1.096367 2.082663 2.712445 2.811971 4.148399 6 7 8 9 10 6 C 0.000000 7 C 1.397618 0.000000 8 C 2.427018 1.386817 0.000000 9 H 3.413690 2.157599 1.084321 0.000000 10 H 2.131501 1.082487 2.151769 2.501350 0.000000 11 C 1.518514 2.541919 3.822110 4.698255 2.714853 12 O 2.405941 2.803648 4.168975 4.818343 2.454772 13 H 3.187174 3.631383 5.016703 5.634397 3.181411 14 C 2.502989 3.381430 4.581580 5.408905 3.467559 15 C 3.747825 4.446376 5.720081 6.435251 4.250000 16 O 4.303926 4.886851 6.248492 6.887551 4.481766 17 C 4.961375 5.605696 6.760339 7.433106 5.432981 18 H 5.522655 5.934187 7.070701 7.610569 5.592942 19 H 4.931159 5.602384 6.609428 7.310822 5.594171 20 H 5.722045 6.497248 7.690673 8.411853 6.343613 21 H 2.676342 3.554624 4.523794 5.383097 3.856184 22 H 2.114731 3.345189 4.498865 5.448607 3.654511 23 H 2.139927 3.371928 3.849388 4.933535 4.257008 24 H 3.406355 3.861045 3.398507 4.287003 4.943307 25 H 6.044221 5.633327 4.365795 4.428784 6.516861 26 H 5.120344 5.039065 4.021001 4.448744 6.034852 27 H 5.108285 5.025693 4.010717 4.440691 6.022464 11 12 13 14 15 11 C 0.000000 12 O 1.426082 0.000000 13 H 1.916229 0.999838 0.000000 14 C 1.514403 2.433258 2.332008 0.000000 15 C 2.515899 2.830083 2.213219 1.373643 0.000000 16 O 2.907243 2.613307 1.679351 2.364528 1.291532 17 C 3.914031 4.330722 3.684072 2.501659 1.525927 18 H 4.540379 4.703345 3.994603 3.216518 2.155864 19 H 4.139477 4.832856 4.363617 2.625986 2.195001 20 H 4.532311 4.928530 4.189571 3.219762 2.153508 21 H 2.240516 3.374145 3.392239 1.083163 2.139248 22 H 1.109956 2.055875 2.461389 2.167844 3.044224 23 H 2.725134 4.007008 4.620765 3.337976 4.642494 24 H 4.679453 5.749982 6.534425 5.294447 6.667785 25 H 7.551040 8.269557 9.141952 8.171661 9.487568 26 H 6.557890 7.356589 8.254802 7.337423 8.695131 27 H 6.532343 7.484473 8.272474 6.958410 8.297036 16 17 18 19 20 16 O 0.000000 17 C 2.390141 0.000000 18 H 2.679207 1.095367 0.000000 19 H 3.320239 1.093891 1.782503 0.000000 20 H 2.680736 1.095560 1.761007 1.781895 0.000000 21 H 3.327101 2.699064 3.457649 2.360693 3.469369 22 H 3.322711 4.403247 5.178944 4.633330 4.802276 23 H 5.384871 5.627384 6.468788 5.369194 6.152731 24 H 7.476536 7.539641 8.243438 7.101951 8.227740 25 H 10.254060 10.293519 10.751010 9.806873 11.165766 26 H 9.407186 9.624960 10.217404 9.207012 10.393293 27 H 9.192105 8.985053 9.533068 8.406870 9.801567 21 22 23 24 25 21 H 0.000000 22 H 2.796370 0.000000 23 H 3.114333 2.438291 0.000000 24 H 4.843982 4.688841 2.454045 0.000000 25 H 7.703156 7.854816 5.960507 3.620342 0.000000 26 H 6.952465 6.649333 4.662629 2.325749 1.781210 27 H 6.353262 6.784883 4.666828 2.335691 1.781502 26 27 26 H 0.000000 27 H 1.782482 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989677 -0.823164 0.020680 2 8 0 -4.114433 0.058791 0.688336 3 6 0 -2.797325 0.098173 0.266512 4 6 0 -2.283910 -0.658371 -0.781848 5 6 0 -0.934781 -0.526302 -1.124789 6 6 0 -0.081836 0.329312 -0.438165 7 6 0 -0.621761 1.081691 0.608613 8 6 0 -1.959657 0.974371 0.957580 9 1 0 -2.377485 1.563243 1.766532 10 1 0 0.034925 1.761734 1.135948 11 6 0 1.392421 0.415705 -0.791702 12 8 0 1.882251 1.718256 -0.480034 13 1 0 2.856264 1.558835 -0.320160 14 6 0 2.189072 -0.663717 -0.089126 15 6 0 3.519211 -0.486535 0.204529 16 8 0 4.196133 0.585463 -0.041742 17 6 0 4.285556 -1.613125 0.891526 18 1 0 4.692355 -1.253196 1.842733 19 1 0 3.665169 -2.494195 1.079760 20 1 0 5.138328 -1.904961 0.268740 21 1 0 1.684996 -1.586903 0.169482 22 1 0 1.452769 0.287568 -1.892584 23 1 0 -0.544164 -1.110263 -1.952483 24 1 0 -2.910198 -1.339564 -1.342860 25 1 0 -5.961012 -0.711486 0.502385 26 1 0 -5.085565 -0.573544 -1.042696 27 1 0 -4.661872 -1.865570 0.109865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680070 0.2747869 0.2637194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9193686956 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000084 0.000023 0.000024 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891841382 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0040 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 -0.000001027 0.000000708 0.000003497 2 8 -0.000005470 -0.000000333 -0.000006993 3 6 -0.000003408 0.000000988 0.000022975 4 6 0.000018081 -0.000002513 -0.000000792 5 6 -0.000003555 -0.000002181 -0.000014505 6 6 -0.000027298 -0.000003463 0.000015685 7 6 0.000026013 -0.000000286 -0.000003720 8 6 -0.000011824 -0.000000780 -0.000019853 9 1 0.000000449 0.000000584 0.000001895 10 1 -0.000001349 0.000001726 0.000000541 11 6 0.000033207 -0.000037441 -0.000020789 12 8 0.000037271 -0.000002600 0.000030001 13 1 -0.000020862 0.000011537 0.000001978 14 6 0.000005346 0.000003228 0.000003390 15 6 -0.000018932 0.000032904 0.000027081 16 8 -0.000016117 -0.000016115 -0.000026178 17 6 0.000022611 -0.000004106 -0.000001857 18 1 -0.000005680 0.000003168 -0.000000603 19 1 -0.000001432 0.000000929 -0.000000896 20 1 -0.000006434 -0.000003705 -0.000005082 21 1 -0.000005675 0.000002527 -0.000002748 22 1 -0.000011861 0.000015436 -0.000004723 23 1 0.000001137 -0.000000929 0.000002106 24 1 -0.000001191 0.000000502 0.000001095 25 1 -0.000000945 0.000000319 -0.000000704 26 1 -0.000000657 0.000000035 -0.000000591 27 1 -0.000000396 -0.000000139 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037441 RMS 0.000013046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033430 RMS 0.000008229 Search for a local minimum. Step number 20 out of a maximum of 135 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 10 11 12 13 14 15 16 17 18 19 20 DE= -2.42D-07 DEPred=-6.86D-08 R= 3.53D+00 Trust test= 3.53D+00 RLast= 7.99D-03 DXMaxT set to 1.77D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00072 0.00193 0.00226 0.00774 0.01438 Eigenvalues --- 0.01526 0.02093 0.02147 0.02148 0.02162 Eigenvalues --- 0.02167 0.02189 0.02201 0.02208 0.02237 Eigenvalues --- 0.02256 0.03235 0.05291 0.05830 0.06922 Eigenvalues --- 0.07171 0.07352 0.08636 0.09999 0.10593 Eigenvalues --- 0.15637 0.15837 0.15927 0.15944 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16034 0.16044 Eigenvalues --- 0.16196 0.18759 0.20134 0.21969 0.22686 Eigenvalues --- 0.22950 0.23823 0.23897 0.24301 0.24974 Eigenvalues --- 0.25007 0.26434 0.27984 0.30519 0.32419 Eigenvalues --- 0.33863 0.34026 0.34247 0.34288 0.34304 Eigenvalues --- 0.34502 0.34957 0.35045 0.35345 0.35631 Eigenvalues --- 0.35709 0.35883 0.41294 0.42050 0.42382 Eigenvalues --- 0.42593 0.42755 0.45095 0.46425 0.46984 Eigenvalues --- 0.47636 0.50874 0.54889 0.69267 0.83608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.18725798D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80776 -0.51247 -0.37093 0.07564 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135703 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66556 -0.00000 -0.00001 0.00001 -0.00001 2.66555 R2 2.05972 0.00000 0.00000 -0.00000 0.00000 2.05972 R3 2.07205 0.00000 0.00000 -0.00000 0.00000 2.07205 R4 2.07183 0.00000 0.00000 0.00000 0.00000 2.07184 R5 2.61456 0.00001 0.00003 -0.00000 0.00003 2.61459 R6 2.62870 0.00001 0.00003 0.00000 0.00003 2.62873 R7 2.63682 -0.00001 -0.00003 -0.00000 -0.00003 2.63679 R8 2.64238 -0.00001 -0.00002 0.00000 -0.00002 2.64236 R9 2.04492 -0.00000 0.00000 -0.00000 -0.00000 2.04492 R10 2.62600 0.00001 0.00001 0.00001 0.00002 2.62602 R11 2.05161 -0.00000 0.00001 -0.00000 0.00000 2.05161 R12 2.64112 -0.00002 -0.00006 -0.00001 -0.00007 2.64105 R13 2.86958 0.00001 0.00023 -0.00006 0.00017 2.86975 R14 2.62070 0.00001 0.00004 -0.00000 0.00004 2.62074 R15 2.04560 0.00000 0.00001 0.00000 0.00001 2.04561 R16 2.04907 0.00000 0.00000 -0.00000 0.00000 2.04907 R17 2.69490 0.00003 -0.00017 0.00003 -0.00014 2.69477 R18 2.86181 -0.00003 -0.00007 0.00008 0.00000 2.86181 R19 2.09751 0.00000 0.00008 -0.00002 0.00006 2.09757 R20 1.88942 -0.00002 0.00018 -0.00004 0.00015 1.88957 R21 2.59581 -0.00002 -0.00003 -0.00005 -0.00008 2.59573 R22 2.04688 0.00000 0.00001 0.00000 0.00001 2.04689 R23 2.44064 -0.00003 0.00016 -0.00008 0.00008 2.44072 R24 2.88358 0.00001 -0.00006 0.00002 -0.00004 2.88355 R25 2.06994 -0.00000 -0.00001 0.00001 -0.00000 2.06994 R26 2.06715 0.00000 0.00002 -0.00001 0.00001 2.06716 R27 2.07031 -0.00001 -0.00005 0.00002 -0.00003 2.07027 A1 1.85430 0.00000 -0.00000 0.00001 0.00001 1.85430 A2 1.95084 0.00000 0.00000 0.00001 0.00001 1.95084 A3 1.95029 0.00000 0.00001 -0.00001 0.00000 1.95030 A4 1.90429 -0.00000 -0.00000 -0.00001 -0.00001 1.90428 A5 1.90490 -0.00000 -0.00001 0.00000 -0.00001 1.90489 A6 1.89810 -0.00000 -0.00000 0.00000 -0.00000 1.89809 A7 2.05350 0.00001 -0.00001 0.00003 0.00002 2.05353 A8 2.17202 0.00000 -0.00002 0.00002 -0.00000 2.17201 A9 2.02458 0.00000 0.00002 -0.00001 0.00001 2.02459 A10 2.08656 -0.00000 0.00001 -0.00001 -0.00000 2.08656 A11 2.08241 0.00000 -0.00001 0.00001 -0.00000 2.08240 A12 2.11702 -0.00000 0.00001 -0.00002 -0.00001 2.11702 A13 2.08371 0.00000 -0.00000 0.00002 0.00001 2.08372 A14 2.12844 -0.00000 -0.00001 -0.00000 -0.00001 2.12843 A15 2.07524 0.00000 -0.00001 0.00003 0.00001 2.07526 A16 2.07950 -0.00000 0.00002 -0.00002 0.00000 2.07950 A17 2.05377 0.00000 0.00002 -0.00000 0.00002 2.05379 A18 2.11285 -0.00001 -0.00012 0.00004 -0.00008 2.11278 A19 2.11625 0.00001 0.00009 -0.00004 0.00006 2.11631 A20 2.11706 0.00000 -0.00001 0.00001 -0.00001 2.11705 A21 2.05861 0.00000 -0.00003 0.00002 -0.00001 2.05860 A22 2.10747 -0.00000 0.00004 -0.00003 0.00002 2.10748 A23 2.09800 0.00000 0.00000 0.00000 0.00000 2.09801 A24 2.07052 0.00000 0.00001 -0.00000 0.00001 2.07054 A25 2.11466 -0.00000 -0.00002 -0.00000 -0.00002 2.11464 A26 1.91193 0.00002 0.00020 -0.00010 0.00010 1.91202 A27 1.94137 -0.00002 -0.00043 0.00015 -0.00029 1.94109 A28 1.85160 -0.00000 -0.00012 -0.00007 -0.00019 1.85141 A29 1.94868 -0.00001 0.00003 0.00005 0.00007 1.94875 A30 1.87919 -0.00001 0.00016 -0.00009 0.00007 1.87926 A31 1.92757 0.00002 0.00018 0.00005 0.00024 1.92780 A32 1.79663 0.00003 0.00040 -0.00005 0.00034 1.79697 A33 2.11371 -0.00002 0.00030 -0.00001 0.00029 2.11400 A34 2.06400 0.00000 -0.00023 0.00000 -0.00023 2.06378 A35 2.10544 0.00002 -0.00007 0.00000 -0.00007 2.10537 A36 2.18196 -0.00001 0.00009 -0.00003 0.00007 2.18203 A37 2.07982 -0.00000 -0.00000 -0.00003 -0.00003 2.07979 A38 2.02131 0.00001 -0.00009 0.00005 -0.00004 2.02127 A39 1.91227 -0.00001 -0.00009 0.00003 -0.00006 1.91222 A40 1.96850 -0.00000 -0.00011 0.00005 -0.00006 1.96845 A41 1.90886 0.00001 0.00014 -0.00007 0.00007 1.90893 A42 1.90271 0.00000 -0.00004 0.00003 -0.00001 1.90271 A43 1.86722 0.00000 0.00015 -0.00006 0.00009 1.86730 A44 1.90151 -0.00000 -0.00004 0.00001 -0.00003 1.90148 D1 3.13241 -0.00000 0.00001 -0.00002 -0.00001 3.13240 D2 -1.07529 -0.00000 0.00001 -0.00003 -0.00001 -1.07531 D3 1.05649 -0.00000 0.00002 -0.00003 -0.00001 1.05648 D4 0.01642 -0.00000 -0.00002 -0.00003 -0.00005 0.01637 D5 -3.13301 -0.00000 -0.00006 -0.00001 -0.00007 -3.13307 D6 3.13324 -0.00000 0.00007 -0.00008 -0.00001 3.13322 D7 0.00206 -0.00000 0.00010 -0.00004 0.00005 0.00211 D8 -0.00026 -0.00000 0.00011 -0.00011 0.00000 -0.00025 D9 -3.13144 0.00000 0.00014 -0.00007 0.00007 -3.13137 D10 3.13963 0.00000 -0.00006 0.00004 -0.00002 3.13961 D11 -0.00181 0.00000 -0.00003 0.00001 -0.00002 -0.00183 D12 -0.00939 0.00000 -0.00010 0.00007 -0.00004 -0.00943 D13 3.13235 0.00000 -0.00007 0.00004 -0.00003 3.13232 D14 0.01363 0.00000 0.00002 0.00003 0.00006 0.01369 D15 -3.12771 -0.00000 0.00004 0.00002 0.00005 -3.12765 D16 -3.13817 -0.00000 -0.00000 -0.00001 -0.00001 -3.13818 D17 0.00367 -0.00000 0.00001 -0.00002 -0.00001 0.00366 D18 -0.01667 0.00000 -0.00017 0.00009 -0.00008 -0.01675 D19 3.09836 -0.00000 -0.00028 0.00011 -0.00017 3.09819 D20 3.12467 0.00000 -0.00018 0.00010 -0.00008 3.12459 D21 -0.04349 -0.00000 -0.00029 0.00012 -0.00016 -0.04365 D22 0.00670 -0.00000 0.00018 -0.00013 0.00004 0.00674 D23 -3.12435 0.00000 0.00022 -0.00014 0.00009 -3.12427 D24 -3.10827 0.00000 0.00029 -0.00016 0.00013 -3.10814 D25 0.04386 0.00000 0.00034 -0.00016 0.00018 0.04403 D26 2.64196 0.00000 0.00031 0.00006 0.00037 2.64233 D27 -1.47852 -0.00000 0.00019 0.00015 0.00034 -1.47818 D28 0.61822 0.00001 0.00009 0.00025 0.00034 0.61856 D29 -0.52716 0.00000 0.00020 0.00008 0.00028 -0.52688 D30 1.63556 -0.00000 0.00007 0.00017 0.00025 1.63580 D31 -2.55090 0.00001 -0.00002 0.00027 0.00025 -2.55064 D32 0.00616 0.00000 -0.00004 0.00006 0.00001 0.00617 D33 -3.13559 0.00000 -0.00008 0.00009 0.00001 -3.13559 D34 3.13691 -0.00000 -0.00009 0.00006 -0.00003 3.13689 D35 -0.00483 -0.00000 -0.00013 0.00009 -0.00004 -0.00487 D36 2.68551 -0.00001 -0.00248 0.00018 -0.00230 2.68321 D37 0.52708 0.00000 -0.00208 0.00003 -0.00205 0.52503 D38 -1.59153 -0.00001 -0.00243 0.00000 -0.00243 -1.59396 D39 -2.66890 0.00000 0.00224 0.00008 0.00232 -2.66658 D40 0.48236 -0.00000 0.00155 0.00064 0.00219 0.48456 D41 -0.52721 0.00001 0.00220 0.00009 0.00229 -0.52492 D42 2.62406 0.00001 0.00151 0.00065 0.00217 2.62622 D43 1.56312 0.00001 0.00255 0.00004 0.00258 1.56570 D44 -1.56880 0.00000 0.00186 0.00060 0.00246 -1.56634 D45 0.03389 0.00000 -0.00038 0.00023 -0.00015 0.03374 D46 -3.12295 0.00001 -0.00012 0.00021 0.00009 -3.12286 D47 -3.11760 0.00001 0.00033 -0.00035 -0.00002 -3.11762 D48 0.00874 0.00001 0.00059 -0.00037 0.00022 0.00896 D49 -2.11281 0.00000 -0.00084 0.00036 -0.00048 -2.11329 D50 0.01000 -0.00000 -0.00103 0.00046 -0.00057 0.00943 D51 2.12885 -0.00000 -0.00105 0.00045 -0.00060 2.12825 D52 1.01491 0.00000 -0.00060 0.00034 -0.00026 1.01464 D53 3.13772 -0.00000 -0.00079 0.00044 -0.00035 3.13737 D54 -1.02662 -0.00000 -0.00081 0.00044 -0.00038 -1.02700 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-5.922619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108016 -0.138162 0.176670 2 8 0 -0.036144 -0.065969 1.583536 3 6 0 1.220262 -0.013685 2.160607 4 6 0 2.414324 -0.008759 1.446986 5 6 0 3.626388 0.056764 2.141090 6 6 0 3.677474 0.101338 3.529068 7 6 0 2.464700 0.099273 4.223628 8 6 0 1.251227 0.046389 3.554298 9 1 0 0.311469 0.050470 4.095217 10 1 0 2.498894 0.150446 5.304367 11 6 0 5.006333 0.115863 4.263970 12 8 0 4.857419 0.800834 5.505800 13 1 0 5.575311 0.396541 6.072377 14 6 0 5.539296 -1.287975 4.460482 15 6 0 6.368361 -1.591842 5.512668 16 8 0 6.737991 -0.760273 6.429199 17 6 0 6.899206 -3.015438 5.653979 18 1 0 6.588985 -3.428346 6.619948 19 1 0 6.552857 -3.677919 4.855374 20 1 0 7.994585 -2.996843 5.650732 21 1 0 5.256967 -2.048602 3.742857 22 1 0 5.700193 0.709397 3.632824 23 1 0 4.553867 0.073439 1.577018 24 1 0 2.422996 -0.044945 0.365501 25 1 0 -1.168240 -0.179950 -0.072705 26 1 0 0.338154 0.743190 -0.299172 27 1 0 0.387884 -1.036355 -0.209794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410549 0.000000 3 C 2.390779 1.383583 0.000000 4 C 2.827127 2.454936 1.391065 0.000000 5 C 4.224064 3.706760 2.407236 1.398276 0.000000 6 C 5.062200 4.195717 2.814925 2.437773 1.389632 7 C 4.801366 3.640276 2.411936 2.779200 2.385013 8 C 3.645542 2.356662 1.395328 2.407613 2.763811 9 H 3.945449 2.538294 2.138396 3.382105 3.848030 10 H 5.759562 4.507532 3.397803 3.861592 3.359515 11 C 6.551879 5.713525 4.333042 3.830071 2.532658 12 O 7.344174 6.331071 5.008260 4.806052 3.659283 13 H 8.206429 7.200836 5.868277 5.616970 4.400996 14 C 7.180895 6.391842 5.056410 4.525815 3.293496 15 C 8.516427 7.667076 6.342697 5.888152 4.647994 16 O 9.292414 8.357716 7.015953 6.639377 5.360737 17 C 9.347770 8.565451 7.311947 6.844931 5.700013 18 H 9.858548 8.975710 7.769737 7.475354 6.401808 19 H 8.876226 8.195489 7.008918 6.496714 5.466206 20 H 10.187716 9.467033 8.183621 7.598648 6.381477 21 H 6.719413 6.050663 4.789507 4.184806 3.107573 22 H 6.811656 6.140549 4.770749 4.011306 2.636639 23 H 4.872259 4.592132 3.385423 2.145067 1.085668 24 H 2.539758 2.744343 2.161007 1.082124 2.147373 25 H 1.089958 2.009419 3.274182 3.895321 5.286339 26 H 1.096483 2.083129 2.720568 2.815133 4.151932 27 H 1.096368 2.082662 2.712473 2.811998 4.148431 6 7 8 9 10 6 C 0.000000 7 C 1.397584 0.000000 8 C 2.427000 1.386836 0.000000 9 H 3.413664 2.157608 1.084323 0.000000 10 H 2.131467 1.082491 2.151800 2.501373 0.000000 11 C 1.518604 2.542008 3.822209 4.698351 2.714935 12 O 2.406042 2.803793 4.169192 4.818552 2.454835 13 H 3.187060 3.630722 5.016076 5.633556 3.180368 14 C 2.502819 3.381375 4.581400 5.408791 3.467743 15 C 3.747319 4.445230 5.718747 6.433684 4.248733 16 O 4.303475 4.885118 6.246626 6.885126 4.479352 17 C 4.960756 5.604657 6.758928 7.431542 5.432108 18 H 5.521694 5.932637 7.068497 7.608130 5.591722 19 H 4.930486 5.601724 6.608369 7.309832 5.593978 20 H 5.721681 6.496322 7.689549 8.410471 6.342556 21 H 2.676330 3.555455 4.524433 5.384070 3.857602 22 H 2.114685 3.345103 4.498782 5.448517 3.654421 23 H 2.139939 3.371918 3.849389 4.933538 4.256991 24 H 3.406357 3.861046 3.398501 4.287007 4.943312 25 H 6.044239 5.633355 4.365799 4.428793 6.516896 26 H 5.120396 5.039102 4.021003 4.448734 6.034882 27 H 5.108311 5.025739 4.010747 4.440738 6.022528 11 12 13 14 15 11 C 0.000000 12 O 1.426010 0.000000 13 H 1.916469 0.999915 0.000000 14 C 1.514406 2.433263 2.331758 0.000000 15 C 2.516073 2.829822 2.212661 1.373601 0.000000 16 O 2.907657 2.612713 1.678501 2.364569 1.291574 17 C 3.914095 4.330680 3.683661 2.501584 1.525907 18 H 4.540577 4.703787 3.994638 3.216572 2.155805 19 H 4.139356 4.832886 4.363246 2.625848 2.194947 20 H 4.532295 4.927999 4.188762 3.219530 2.153531 21 H 2.240376 3.374447 3.392158 1.083167 2.139172 22 H 1.109986 2.055886 2.462700 2.168040 3.045646 23 H 2.725112 4.007066 4.621254 3.337496 4.642724 24 H 4.679481 5.750168 6.534556 5.293894 6.667242 25 H 7.551133 8.269838 9.141654 8.171201 9.486315 26 H 6.558026 7.356955 8.254975 7.337017 8.694438 27 H 6.532400 7.484653 8.272138 6.957862 8.295857 16 17 18 19 20 16 O 0.000000 17 C 2.390131 0.000000 18 H 2.679030 1.095366 0.000000 19 H 3.320220 1.093896 1.782502 0.000000 20 H 2.680912 1.095542 1.761047 1.781864 0.000000 21 H 3.327110 2.698909 3.457690 2.360444 3.468963 22 H 3.325157 4.404213 5.180133 4.633595 4.803374 23 H 5.386012 5.627023 6.468025 5.368078 6.153073 24 H 7.476584 7.538454 8.241418 7.100226 8.227391 25 H 10.252805 10.291675 10.747940 9.804952 11.164675 26 H 9.406875 9.623653 10.215127 9.205329 10.392793 27 H 9.191100 8.983202 9.529988 8.404801 9.800571 21 22 23 24 25 21 H 0.000000 22 H 2.795553 0.000000 23 H 3.112597 2.438205 0.000000 24 H 4.842784 4.688758 2.454058 0.000000 25 H 7.702834 7.854760 5.960562 3.620391 0.000000 26 H 6.951749 6.649301 4.662713 2.325836 1.781207 27 H 6.352642 6.784836 4.666879 2.335710 1.781500 26 27 26 H 0.000000 27 H 1.782482 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989324 -0.823178 0.021353 2 8 0 -4.113856 0.058515 0.689053 3 6 0 -2.796896 0.098163 0.266743 4 6 0 -2.283819 -0.657934 -0.782129 5 6 0 -0.934841 -0.525619 -1.125532 6 6 0 -0.081693 0.329756 -0.438837 7 6 0 -0.621259 1.081683 0.608404 8 6 0 -1.959040 0.974147 0.957823 9 1 0 -2.376593 1.562693 1.767155 10 1 0 0.035585 1.761588 1.135727 11 6 0 1.392537 0.416187 -0.792861 12 8 0 1.882769 1.718348 -0.480522 13 1 0 2.856509 1.558549 -0.318888 14 6 0 2.188925 -0.663959 -0.091094 15 6 0 3.518473 -0.486741 0.205007 16 8 0 4.195430 0.585975 -0.038251 17 6 0 4.284222 -1.614351 0.890948 18 1 0 4.689740 -1.255955 1.843279 19 1 0 3.663733 -2.495837 1.076914 20 1 0 5.137768 -1.905021 0.268709 21 1 0 1.684890 -1.587849 0.165081 22 1 0 1.452268 0.288756 -1.893889 23 1 0 -0.544494 -1.109177 -1.953641 24 1 0 -2.910289 -1.338908 -1.343201 25 1 0 -5.960474 -0.711768 0.503496 26 1 0 -5.085659 -0.573088 -1.041873 27 1 0 -4.661437 -1.865611 0.109936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669018 0.2748514 0.2637802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9390855086 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 0.000003 0.000034 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.891841439 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0040 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 0.000000971 0.000000025 0.000003050 2 8 -0.000002149 0.000000452 -0.000002027 3 6 0.000000635 -0.000000123 0.000003685 4 6 0.000005746 0.000001951 0.000001913 5 6 -0.000007831 -0.000000179 -0.000007686 6 6 -0.000000040 0.000001227 0.000005324 7 6 0.000003544 0.000003911 -0.000001767 8 6 -0.000002461 -0.000000436 -0.000001965 9 1 0.000000449 0.000000801 0.000000625 10 1 -0.000002092 -0.000001781 -0.000000201 11 6 -0.000000331 -0.000020124 -0.000021256 12 8 0.000015863 0.000000778 0.000020403 13 1 -0.000013975 0.000004151 -0.000008071 14 6 -0.000000018 0.000011250 -0.000002229 15 6 0.000013482 0.000047971 0.000036945 16 8 -0.000009029 -0.000031713 -0.000026753 17 6 -0.000003369 -0.000013969 -0.000003884 18 1 0.000001434 -0.000000585 0.000000431 19 1 0.000000354 0.000000472 0.000001679 20 1 0.000002702 0.000000354 0.000001333 21 1 -0.000000887 0.000000301 -0.000002024 22 1 -0.000001714 -0.000002273 0.000002652 23 1 0.000000598 -0.000002028 0.000000850 24 1 -0.000001706 -0.000000782 -0.000000788 25 1 -0.000000180 0.000000257 0.000000241 26 1 0.000000247 0.000000274 -0.000000206 27 1 -0.000000243 -0.000000180 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047971 RMS 0.000010016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041850 RMS 0.000005216 Search for a local minimum. Step number 21 out of a maximum of 135 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.69D-08 DEPred=-5.92D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 7.13D-03 DXMaxT set to 1.77D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00073 0.00172 0.00210 0.00764 0.01438 Eigenvalues --- 0.01542 0.02113 0.02147 0.02149 0.02166 Eigenvalues --- 0.02167 0.02191 0.02201 0.02208 0.02237 Eigenvalues --- 0.02255 0.03246 0.05211 0.05846 0.06892 Eigenvalues --- 0.07175 0.07446 0.08561 0.10000 0.10593 Eigenvalues --- 0.15639 0.15810 0.15852 0.15932 0.15996 Eigenvalues --- 0.15999 0.16000 0.16003 0.16019 0.16060 Eigenvalues --- 0.16220 0.18549 0.20195 0.21947 0.22453 Eigenvalues --- 0.22930 0.23736 0.23965 0.24309 0.25001 Eigenvalues --- 0.25115 0.26010 0.28241 0.30500 0.32265 Eigenvalues --- 0.33868 0.34099 0.34283 0.34295 0.34305 Eigenvalues --- 0.34512 0.34953 0.35046 0.35347 0.35630 Eigenvalues --- 0.35708 0.35885 0.40608 0.42195 0.42417 Eigenvalues --- 0.42639 0.43013 0.44965 0.46433 0.46984 Eigenvalues --- 0.47690 0.51044 0.55830 0.69602 0.82388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.23137657D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17917 -0.16761 -0.04406 0.03250 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022511 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66555 -0.00000 -0.00000 -0.00000 -0.00001 2.66555 R2 2.05972 -0.00000 0.00000 -0.00000 0.00000 2.05972 R3 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R4 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R5 2.61459 0.00000 0.00001 -0.00000 0.00001 2.61460 R6 2.62873 0.00000 0.00001 -0.00000 0.00001 2.62874 R7 2.63679 -0.00000 -0.00001 -0.00000 -0.00001 2.63678 R8 2.64236 -0.00000 -0.00001 -0.00001 -0.00002 2.64234 R9 2.04492 0.00000 -0.00000 0.00000 0.00000 2.04492 R10 2.62602 0.00001 0.00001 0.00001 0.00002 2.62604 R11 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R12 2.64105 0.00000 -0.00002 0.00001 -0.00001 2.64104 R13 2.86975 0.00000 0.00003 0.00000 0.00003 2.86978 R14 2.62074 0.00000 0.00001 0.00000 0.00001 2.62075 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R17 2.69477 0.00001 -0.00002 0.00004 0.00002 2.69479 R18 2.86181 -0.00001 -0.00001 -0.00003 -0.00004 2.86177 R19 2.09757 -0.00000 0.00001 -0.00001 -0.00000 2.09757 R20 1.88957 -0.00002 0.00002 -0.00004 -0.00002 1.88955 R21 2.59573 0.00001 -0.00001 0.00003 0.00002 2.59575 R22 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R23 2.44072 -0.00004 0.00001 -0.00005 -0.00004 2.44068 R24 2.88355 0.00001 -0.00001 0.00004 0.00004 2.88358 R25 2.06994 0.00000 0.00000 -0.00000 -0.00000 2.06994 R26 2.06716 -0.00000 0.00000 -0.00001 -0.00000 2.06716 R27 2.07027 0.00000 -0.00001 0.00001 0.00000 2.07028 A1 1.85430 0.00000 0.00000 -0.00000 0.00000 1.85430 A2 1.95084 -0.00000 0.00000 -0.00000 0.00000 1.95085 A3 1.95030 0.00000 0.00000 0.00000 0.00001 1.95030 A4 1.90428 -0.00000 -0.00000 0.00000 -0.00000 1.90428 A5 1.90489 -0.00000 -0.00000 -0.00000 -0.00000 1.90489 A6 1.89809 -0.00000 -0.00000 -0.00000 -0.00000 1.89809 A7 2.05353 -0.00000 0.00000 -0.00002 -0.00001 2.05351 A8 2.17201 -0.00000 -0.00000 -0.00001 -0.00001 2.17200 A9 2.02459 0.00000 0.00000 0.00001 0.00001 2.02460 A10 2.08656 0.00000 -0.00000 0.00000 0.00000 2.08656 A11 2.08240 0.00000 -0.00000 -0.00000 -0.00000 2.08240 A12 2.11702 -0.00000 -0.00000 -0.00001 -0.00001 2.11701 A13 2.08372 0.00000 0.00000 0.00001 0.00001 2.08373 A14 2.12843 0.00000 -0.00000 0.00001 0.00000 2.12843 A15 2.07526 0.00000 0.00000 0.00000 0.00001 2.07526 A16 2.07950 -0.00000 -0.00000 -0.00001 -0.00001 2.07949 A17 2.05379 -0.00000 0.00000 -0.00001 -0.00001 2.05378 A18 2.11278 0.00000 -0.00002 0.00001 -0.00001 2.11276 A19 2.11631 0.00000 0.00002 0.00000 0.00002 2.11633 A20 2.11705 0.00000 -0.00000 0.00001 0.00000 2.11706 A21 2.05860 0.00000 -0.00000 0.00001 0.00001 2.05861 A22 2.10748 -0.00000 0.00000 -0.00002 -0.00001 2.10747 A23 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A24 2.07054 0.00000 0.00000 0.00000 0.00001 2.07055 A25 2.11464 -0.00000 -0.00001 -0.00000 -0.00001 2.11464 A26 1.91202 -0.00000 0.00002 -0.00001 0.00001 1.91203 A27 1.94109 0.00001 -0.00005 0.00006 0.00002 1.94110 A28 1.85141 -0.00000 -0.00003 0.00001 -0.00002 1.85139 A29 1.94875 -0.00001 0.00001 -0.00002 -0.00001 1.94874 A30 1.87926 0.00000 -0.00000 -0.00001 -0.00001 1.87925 A31 1.92780 -0.00000 0.00004 -0.00004 0.00001 1.92781 A32 1.79697 0.00000 0.00006 0.00001 0.00006 1.79704 A33 2.11400 0.00001 0.00003 0.00004 0.00007 2.11407 A34 2.06378 -0.00000 -0.00003 -0.00002 -0.00005 2.06373 A35 2.10537 -0.00000 -0.00000 -0.00002 -0.00002 2.10535 A36 2.18203 0.00001 0.00001 0.00005 0.00006 2.18209 A37 2.07979 -0.00001 -0.00000 -0.00004 -0.00005 2.07974 A38 2.02127 -0.00000 -0.00000 -0.00001 -0.00001 2.02126 A39 1.91222 0.00000 -0.00001 0.00001 -0.00000 1.91221 A40 1.96845 0.00000 -0.00001 0.00001 -0.00000 1.96844 A41 1.90893 -0.00000 0.00001 -0.00001 0.00000 1.90893 A42 1.90271 -0.00000 -0.00000 0.00000 -0.00000 1.90271 A43 1.86730 -0.00000 0.00002 -0.00002 0.00000 1.86731 A44 1.90148 0.00000 -0.00000 0.00001 0.00000 1.90148 D1 3.13240 0.00000 -0.00000 0.00001 0.00001 3.13241 D2 -1.07531 0.00000 -0.00000 0.00001 0.00001 -1.07530 D3 1.05648 0.00000 -0.00000 0.00001 0.00001 1.05649 D4 0.01637 -0.00000 -0.00001 0.00000 -0.00001 0.01636 D5 -3.13307 -0.00000 -0.00001 -0.00000 -0.00002 -3.13309 D6 3.13322 -0.00000 -0.00000 -0.00000 -0.00000 3.13322 D7 0.00211 -0.00000 0.00001 -0.00003 -0.00002 0.00210 D8 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D9 -3.13137 -0.00000 0.00001 -0.00002 -0.00001 -3.13138 D10 3.13961 0.00000 -0.00000 0.00002 0.00002 3.13962 D11 -0.00183 0.00000 -0.00000 0.00001 0.00000 -0.00182 D12 -0.00943 0.00000 -0.00001 0.00001 0.00001 -0.00942 D13 3.13232 0.00000 -0.00000 0.00000 -0.00000 3.13232 D14 0.01369 -0.00000 0.00001 -0.00002 -0.00001 0.01368 D15 -3.12765 -0.00000 0.00001 -0.00003 -0.00002 -3.12767 D16 -3.13818 0.00000 -0.00000 0.00000 -0.00000 -3.13818 D17 0.00366 -0.00000 -0.00000 -0.00000 -0.00001 0.00365 D18 -0.01675 0.00000 -0.00002 0.00002 0.00001 -0.01674 D19 3.09819 0.00000 -0.00002 0.00007 0.00005 3.09824 D20 3.12459 0.00000 -0.00001 0.00003 0.00002 3.12461 D21 -0.04365 0.00000 -0.00001 0.00007 0.00006 -0.04359 D22 0.00674 -0.00000 0.00001 -0.00001 0.00001 0.00675 D23 -3.12427 -0.00000 0.00001 -0.00003 -0.00001 -3.12428 D24 -3.10814 -0.00000 0.00001 -0.00005 -0.00004 -3.10818 D25 0.04403 -0.00000 0.00001 -0.00007 -0.00006 0.04397 D26 2.64233 0.00000 0.00022 -0.00004 0.00018 2.64251 D27 -1.47818 -0.00000 0.00022 -0.00003 0.00019 -1.47799 D28 0.61856 0.00000 0.00023 -0.00003 0.00020 0.61876 D29 -0.52688 0.00000 0.00022 0.00001 0.00023 -0.52665 D30 1.63580 -0.00000 0.00022 0.00001 0.00023 1.63604 D31 -2.55064 0.00000 0.00023 0.00001 0.00024 -2.55040 D32 0.00617 -0.00000 -0.00000 -0.00001 -0.00001 0.00616 D33 -3.13559 0.00000 -0.00000 0.00000 -0.00000 -3.13559 D34 3.13689 0.00000 -0.00000 0.00001 0.00001 3.13689 D35 -0.00487 0.00000 -0.00001 0.00002 0.00002 -0.00485 D36 2.68321 0.00000 -0.00034 -0.00003 -0.00038 2.68283 D37 0.52503 -0.00001 -0.00031 -0.00009 -0.00040 0.52463 D38 -1.59396 -0.00000 -0.00037 -0.00003 -0.00040 -1.59437 D39 -2.66658 0.00000 0.00034 0.00003 0.00037 -2.66621 D40 0.48456 0.00000 0.00028 -0.00004 0.00025 0.48480 D41 -0.52492 0.00000 0.00035 0.00004 0.00039 -0.52452 D42 2.62622 0.00000 0.00029 -0.00002 0.00027 2.62649 D43 1.56570 -0.00000 0.00039 -0.00000 0.00038 1.56609 D44 -1.56634 -0.00000 0.00033 -0.00007 0.00026 -1.56609 D45 0.03374 0.00000 -0.00003 -0.00003 -0.00007 0.03367 D46 -3.12286 -0.00000 0.00001 -0.00007 -0.00006 -3.12292 D47 -3.11762 0.00000 0.00003 0.00003 0.00006 -3.11756 D48 0.00896 -0.00000 0.00007 -0.00000 0.00007 0.00903 D49 -2.11329 -0.00000 -0.00004 0.00002 -0.00002 -2.11331 D50 0.00943 0.00000 -0.00006 0.00004 -0.00003 0.00940 D51 2.12825 0.00000 -0.00007 0.00005 -0.00002 2.12823 D52 1.01464 -0.00000 -0.00000 -0.00001 -0.00001 1.01463 D53 3.13737 -0.00000 -0.00002 0.00001 -0.00002 3.13735 D54 -1.02700 0.00000 -0.00003 0.00002 -0.00001 -1.02701 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-5.608291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4105 -DE/DX = 0.0 ! ! R2 R(1,25) 1.09 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3983 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0821 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3976 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5186 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3868 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R17 R(11,12) 1.426 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5144 -DE/DX = 0.0 ! ! R19 R(11,22) 1.11 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9999 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3736 -DE/DX = 0.0 ! ! R22 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R23 R(15,16) 1.2916 -DE/DX = 0.0 ! ! R24 R(15,17) 1.5259 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0954 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,25) 106.2436 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.7752 -DE/DX = 0.0 ! ! A3 A(2,1,27) 111.7438 -DE/DX = 0.0 ! ! A4 A(25,1,26) 109.1073 -DE/DX = 0.0 ! ! A5 A(25,1,27) 109.1422 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.7527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4471 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.0002 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5511 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3128 -DE/DX = 0.0 ! ! A12 A(3,4,24) 121.2961 -DE/DX = 0.0 ! ! A13 A(5,4,24) 119.3884 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.95 -DE/DX = 0.0 ! ! A15 A(4,5,23) 118.9034 -DE/DX = 0.0 ! ! A16 A(6,5,23) 119.1465 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.6735 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0531 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2554 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.2981 -DE/DX = 0.0 ! ! A21 A(6,7,10) 117.9491 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.75 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2069 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.633 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1601 -DE/DX = 0.0 ! ! A26 A(6,11,12) 109.5509 -DE/DX = 0.0 ! ! A27 A(6,11,14) 111.216 -DE/DX = 0.0 ! ! A28 A(6,11,22) 106.0782 -DE/DX = 0.0 ! ! A29 A(12,11,14) 111.6552 -DE/DX = 0.0 ! ! A30 A(12,11,22) 107.6737 -DE/DX = 0.0 ! ! A31 A(14,11,22) 110.455 -DE/DX = 0.0 ! ! A32 A(11,12,13) 102.9589 -DE/DX = 0.0 ! ! A33 A(11,14,15) 121.1232 -DE/DX = 0.0 ! ! A34 A(11,14,21) 118.2457 -DE/DX = 0.0 ! ! A35 A(15,14,21) 120.6288 -DE/DX = 0.0 ! ! A36 A(14,15,16) 125.0211 -DE/DX = 0.0 ! ! A37 A(14,15,17) 119.1633 -DE/DX = 0.0 ! ! A38 A(16,15,17) 115.8105 -DE/DX = 0.0 ! ! A39 A(15,17,18) 109.562 -DE/DX = 0.0 ! ! A40 A(15,17,19) 112.7836 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.3736 -DE/DX = 0.0 ! ! A42 A(18,17,19) 109.0171 -DE/DX = 0.0 ! ! A43 A(18,17,20) 106.9887 -DE/DX = 0.0 ! ! A44 A(19,17,20) 108.9467 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) 179.4731 -DE/DX = 0.0 ! ! D2 D(26,1,2,3) -61.6106 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 60.5319 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.9381 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5119 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5206 -DE/DX = 0.0 ! ! D7 D(2,3,4,24) 0.1209 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0145 -DE/DX = 0.0 ! ! D9 D(8,3,4,24) -179.4141 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.8861 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1048 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.5404 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.4687 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.7843 -DE/DX = 0.0 ! ! D15 D(3,4,5,23) -179.2013 -DE/DX = 0.0 ! ! D16 D(24,4,5,6) -179.8045 -DE/DX = 0.0 ! ! D17 D(24,4,5,23) 0.2099 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.9596 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.5133 -DE/DX = 0.0 ! ! D20 D(23,5,6,7) 179.026 -DE/DX = 0.0 ! ! D21 D(23,5,6,11) -2.5011 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3862 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.0074 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.0834 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.5229 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 151.3942 -DE/DX = 0.0 ! ! D27 D(5,6,11,14) -84.6934 -DE/DX = 0.0 ! ! D28 D(5,6,11,22) 35.4409 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -30.1878 -DE/DX = 0.0 ! ! D30 D(7,6,11,14) 93.7246 -DE/DX = 0.0 ! ! D31 D(7,6,11,22) -146.1411 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.3535 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.6558 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.7303 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.279 -DE/DX = 0.0 ! ! D36 D(6,11,12,13) 153.7366 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 30.0819 -DE/DX = 0.0 ! ! D38 D(22,11,12,13) -91.3274 -DE/DX = 0.0 ! ! D39 D(6,11,14,15) -152.7839 -DE/DX = 0.0 ! ! D40 D(6,11,14,21) 27.763 -DE/DX = 0.0 ! ! D41 D(12,11,14,15) -30.0754 -DE/DX = 0.0 ! ! D42 D(12,11,14,21) 150.4714 -DE/DX = 0.0 ! ! D43 D(22,11,14,15) 89.7082 -DE/DX = 0.0 ! ! D44 D(22,11,14,21) -89.7449 -DE/DX = 0.0 ! ! D45 D(11,14,15,16) 1.9333 -DE/DX = 0.0 ! ! D46 D(11,14,15,17) -178.9268 -DE/DX = 0.0 ! ! D47 D(21,14,15,16) -178.6265 -DE/DX = 0.0 ! ! D48 D(21,14,15,17) 0.5134 -DE/DX = 0.0 ! ! D49 D(14,15,17,18) -121.0827 -DE/DX = 0.0 ! ! D50 D(14,15,17,19) 0.5402 -DE/DX = 0.0 ! ! D51 D(14,15,17,20) 121.9397 -DE/DX = 0.0 ! ! D52 D(16,15,17,18) 58.1349 -DE/DX = 0.0 ! ! D53 D(16,15,17,19) 179.7578 -DE/DX = 0.0 ! ! D54 D(16,15,17,20) -58.8427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108016 -0.138162 0.176670 2 8 0 -0.036144 -0.065969 1.583536 3 6 0 1.220262 -0.013685 2.160607 4 6 0 2.414324 -0.008759 1.446986 5 6 0 3.626388 0.056764 2.141090 6 6 0 3.677474 0.101338 3.529068 7 6 0 2.464700 0.099273 4.223628 8 6 0 1.251227 0.046389 3.554298 9 1 0 0.311469 0.050470 4.095217 10 1 0 2.498894 0.150446 5.304367 11 6 0 5.006333 0.115863 4.263970 12 8 0 4.857419 0.800834 5.505800 13 1 0 5.575311 0.396541 6.072377 14 6 0 5.539296 -1.287975 4.460482 15 6 0 6.368361 -1.591842 5.512668 16 8 0 6.737991 -0.760273 6.429199 17 6 0 6.899206 -3.015438 5.653979 18 1 0 6.588985 -3.428346 6.619948 19 1 0 6.552857 -3.677919 4.855374 20 1 0 7.994585 -2.996843 5.650732 21 1 0 5.256967 -2.048602 3.742857 22 1 0 5.700193 0.709397 3.632824 23 1 0 4.553867 0.073439 1.577018 24 1 0 2.422996 -0.044945 0.365501 25 1 0 -1.168240 -0.179950 -0.072705 26 1 0 0.338154 0.743190 -0.299172 27 1 0 0.387884 -1.036355 -0.209794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410549 0.000000 3 C 2.390779 1.383583 0.000000 4 C 2.827127 2.454936 1.391065 0.000000 5 C 4.224064 3.706760 2.407236 1.398276 0.000000 6 C 5.062200 4.195717 2.814925 2.437773 1.389632 7 C 4.801366 3.640276 2.411936 2.779200 2.385013 8 C 3.645542 2.356662 1.395328 2.407613 2.763811 9 H 3.945449 2.538294 2.138396 3.382105 3.848030 10 H 5.759562 4.507532 3.397803 3.861592 3.359515 11 C 6.551879 5.713525 4.333042 3.830071 2.532658 12 O 7.344174 6.331071 5.008260 4.806052 3.659283 13 H 8.206429 7.200836 5.868277 5.616970 4.400996 14 C 7.180895 6.391842 5.056410 4.525815 3.293496 15 C 8.516427 7.667076 6.342697 5.888152 4.647994 16 O 9.292414 8.357716 7.015953 6.639377 5.360737 17 C 9.347770 8.565451 7.311947 6.844931 5.700013 18 H 9.858548 8.975710 7.769737 7.475354 6.401808 19 H 8.876226 8.195489 7.008918 6.496714 5.466206 20 H 10.187716 9.467033 8.183621 7.598648 6.381477 21 H 6.719413 6.050663 4.789507 4.184806 3.107573 22 H 6.811656 6.140549 4.770749 4.011306 2.636639 23 H 4.872259 4.592132 3.385423 2.145067 1.085668 24 H 2.539758 2.744343 2.161007 1.082124 2.147373 25 H 1.089958 2.009419 3.274182 3.895321 5.286339 26 H 1.096483 2.083129 2.720568 2.815133 4.151932 27 H 1.096368 2.082662 2.712473 2.811998 4.148431 6 7 8 9 10 6 C 0.000000 7 C 1.397584 0.000000 8 C 2.427000 1.386836 0.000000 9 H 3.413664 2.157608 1.084323 0.000000 10 H 2.131467 1.082491 2.151800 2.501373 0.000000 11 C 1.518604 2.542008 3.822209 4.698351 2.714935 12 O 2.406042 2.803793 4.169192 4.818552 2.454835 13 H 3.187060 3.630722 5.016076 5.633556 3.180368 14 C 2.502819 3.381375 4.581400 5.408791 3.467743 15 C 3.747319 4.445230 5.718747 6.433684 4.248733 16 O 4.303475 4.885118 6.246626 6.885126 4.479352 17 C 4.960756 5.604657 6.758928 7.431542 5.432108 18 H 5.521694 5.932637 7.068497 7.608130 5.591722 19 H 4.930486 5.601724 6.608369 7.309832 5.593978 20 H 5.721681 6.496322 7.689549 8.410471 6.342556 21 H 2.676330 3.555455 4.524433 5.384070 3.857602 22 H 2.114685 3.345103 4.498782 5.448517 3.654421 23 H 2.139939 3.371918 3.849389 4.933538 4.256991 24 H 3.406357 3.861046 3.398501 4.287007 4.943312 25 H 6.044239 5.633355 4.365799 4.428793 6.516896 26 H 5.120396 5.039102 4.021003 4.448734 6.034882 27 H 5.108311 5.025739 4.010747 4.440738 6.022528 11 12 13 14 15 11 C 0.000000 12 O 1.426010 0.000000 13 H 1.916469 0.999915 0.000000 14 C 1.514406 2.433263 2.331758 0.000000 15 C 2.516073 2.829822 2.212661 1.373601 0.000000 16 O 2.907657 2.612713 1.678501 2.364569 1.291574 17 C 3.914095 4.330680 3.683661 2.501584 1.525907 18 H 4.540577 4.703787 3.994638 3.216572 2.155805 19 H 4.139356 4.832886 4.363246 2.625848 2.194947 20 H 4.532295 4.927999 4.188762 3.219530 2.153531 21 H 2.240376 3.374447 3.392158 1.083167 2.139172 22 H 1.109986 2.055886 2.462700 2.168040 3.045646 23 H 2.725112 4.007066 4.621254 3.337496 4.642724 24 H 4.679481 5.750168 6.534556 5.293894 6.667242 25 H 7.551133 8.269838 9.141654 8.171201 9.486315 26 H 6.558026 7.356955 8.254975 7.337017 8.694438 27 H 6.532400 7.484653 8.272138 6.957862 8.295857 16 17 18 19 20 16 O 0.000000 17 C 2.390131 0.000000 18 H 2.679030 1.095366 0.000000 19 H 3.320220 1.093896 1.782502 0.000000 20 H 2.680912 1.095542 1.761047 1.781864 0.000000 21 H 3.327110 2.698909 3.457690 2.360444 3.468963 22 H 3.325157 4.404213 5.180133 4.633595 4.803374 23 H 5.386012 5.627023 6.468025 5.368078 6.153073 24 H 7.476584 7.538454 8.241418 7.100226 8.227391 25 H 10.252805 10.291675 10.747940 9.804952 11.164675 26 H 9.406875 9.623653 10.215127 9.205329 10.392793 27 H 9.191100 8.983202 9.529988 8.404801 9.800571 21 22 23 24 25 21 H 0.000000 22 H 2.795553 0.000000 23 H 3.112597 2.438205 0.000000 24 H 4.842784 4.688758 2.454058 0.000000 25 H 7.702834 7.854760 5.960562 3.620391 0.000000 26 H 6.951749 6.649301 4.662713 2.325836 1.781207 27 H 6.352642 6.784836 4.666879 2.335710 1.781500 26 27 26 H 0.000000 27 H 1.782482 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989324 -0.823178 0.021353 2 8 0 -4.113856 0.058515 0.689053 3 6 0 -2.796896 0.098163 0.266743 4 6 0 -2.283819 -0.657934 -0.782129 5 6 0 -0.934841 -0.525619 -1.125532 6 6 0 -0.081693 0.329756 -0.438837 7 6 0 -0.621259 1.081683 0.608404 8 6 0 -1.959040 0.974147 0.957823 9 1 0 -2.376593 1.562693 1.767155 10 1 0 0.035585 1.761588 1.135727 11 6 0 1.392537 0.416187 -0.792861 12 8 0 1.882769 1.718348 -0.480522 13 1 0 2.856509 1.558549 -0.318888 14 6 0 2.188925 -0.663959 -0.091094 15 6 0 3.518473 -0.486741 0.205007 16 8 0 4.195430 0.585975 -0.038251 17 6 0 4.284222 -1.614351 0.890948 18 1 0 4.689740 -1.255955 1.843279 19 1 0 3.663733 -2.495837 1.076914 20 1 0 5.137768 -1.905021 0.268709 21 1 0 1.684890 -1.587849 0.165081 22 1 0 1.452268 0.288756 -1.893889 23 1 0 -0.544494 -1.109177 -1.953641 24 1 0 -2.910289 -1.338908 -1.343201 25 1 0 -5.960474 -0.711768 0.503496 26 1 0 -5.085659 -0.573088 -1.041873 27 1 0 -4.661437 -1.865611 0.109936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669018 0.2748514 0.2637802 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06087 -18.93808 -18.89014 -10.14256 -10.12420 Alpha occ. eigenvalues -- -10.06942 -10.06582 -10.05884 -10.05826 -10.05125 Alpha occ. eigenvalues -- -10.04802 -10.04664 -10.01267 -9.96841 -0.97229 Alpha occ. eigenvalues -- -0.84815 -0.80110 -0.74450 -0.66184 -0.63776 Alpha occ. eigenvalues -- -0.61293 -0.58741 -0.54987 -0.50400 -0.49718 Alpha occ. eigenvalues -- -0.45345 -0.43632 -0.38825 -0.38506 -0.36241 Alpha occ. eigenvalues -- -0.35007 -0.33912 -0.32727 -0.31358 -0.29600 Alpha occ. eigenvalues -- -0.28816 -0.28325 -0.27583 -0.26990 -0.26036 Alpha occ. eigenvalues -- -0.24201 -0.22853 -0.22405 -0.21611 -0.20915 Alpha occ. eigenvalues -- -0.17613 -0.15532 -0.14511 -0.12119 -0.09943 Alpha occ. eigenvalues -- -0.06352 -0.02077 Alpha virt. eigenvalues -- 0.07276 0.09588 0.09951 0.10711 0.11130 Alpha virt. eigenvalues -- 0.11941 0.12293 0.12636 0.13150 0.14326 Alpha virt. eigenvalues -- 0.15378 0.15802 0.16875 0.17247 0.17335 Alpha virt. eigenvalues -- 0.17753 0.18018 0.18411 0.19870 0.20665 Alpha virt. eigenvalues -- 0.21130 0.21530 0.21781 0.22496 0.22632 Alpha virt. eigenvalues -- 0.22914 0.23535 0.23827 0.24446 0.24762 Alpha virt. eigenvalues -- 0.25082 0.25287 0.26198 0.26923 0.27560 Alpha virt. eigenvalues -- 0.28039 0.28541 0.28978 0.29542 0.29632 Alpha virt. eigenvalues -- 0.30213 0.30531 0.30927 0.31545 0.31739 Alpha virt. eigenvalues -- 0.32271 0.32824 0.33138 0.33342 0.34152 Alpha virt. eigenvalues -- 0.34223 0.34770 0.35650 0.36138 0.36569 Alpha virt. eigenvalues -- 0.36917 0.37153 0.37596 0.38002 0.38714 Alpha virt. eigenvalues -- 0.38994 0.39301 0.40405 0.41188 0.41633 Alpha virt. eigenvalues -- 0.42776 0.43170 0.43371 0.43938 0.45207 Alpha virt. eigenvalues -- 0.45993 0.46052 0.46980 0.47140 0.47488 Alpha virt. eigenvalues -- 0.47638 0.49538 0.49691 0.50705 0.50798 Alpha virt. eigenvalues -- 0.52426 0.53482 0.55510 0.55684 0.57367 Alpha virt. eigenvalues -- 0.58220 0.59002 0.59971 0.60658 0.61166 Alpha virt. eigenvalues -- 0.61809 0.62712 0.63170 0.64135 0.64550 Alpha virt. eigenvalues -- 0.65147 0.66079 0.66835 0.68154 0.68844 Alpha virt. eigenvalues -- 0.69226 0.70756 0.71235 0.72269 0.72684 Alpha virt. eigenvalues -- 0.73371 0.73719 0.74272 0.74645 0.75904 Alpha virt. eigenvalues -- 0.76124 0.76983 0.77938 0.78852 0.78934 Alpha virt. eigenvalues -- 0.79470 0.80668 0.81238 0.81628 0.82275 Alpha virt. eigenvalues -- 0.82709 0.83213 0.84009 0.84796 0.85546 Alpha virt. eigenvalues -- 0.86161 0.86855 0.88162 0.88888 0.89636 Alpha virt. eigenvalues -- 0.90572 0.92340 0.92626 0.93279 0.93910 Alpha virt. eigenvalues -- 0.94260 0.94994 0.95488 0.96978 0.97653 Alpha virt. eigenvalues -- 0.98406 0.99310 0.99927 1.00517 1.01773 Alpha virt. eigenvalues -- 1.03126 1.05947 1.06739 1.08038 1.08813 Alpha virt. eigenvalues -- 1.09347 1.11567 1.13615 1.14423 1.14905 Alpha virt. eigenvalues -- 1.16877 1.17972 1.19031 1.21048 1.22223 Alpha virt. eigenvalues -- 1.22687 1.24566 1.25460 1.26527 1.27963 Alpha virt. eigenvalues -- 1.28947 1.29383 1.30079 1.30806 1.31417 Alpha virt. eigenvalues -- 1.32450 1.33233 1.34416 1.35146 1.36726 Alpha virt. eigenvalues -- 1.38975 1.41023 1.42125 1.42785 1.43401 Alpha virt. eigenvalues -- 1.44697 1.45153 1.47040 1.47062 1.47337 Alpha virt. eigenvalues -- 1.48184 1.50300 1.51465 1.51725 1.52340 Alpha virt. eigenvalues -- 1.52761 1.54071 1.55138 1.58966 1.59229 Alpha virt. eigenvalues -- 1.62392 1.63823 1.64550 1.66000 1.68210 Alpha virt. eigenvalues -- 1.70141 1.70777 1.72489 1.73631 1.74834 Alpha virt. eigenvalues -- 1.77004 1.78463 1.80061 1.83269 1.84208 Alpha virt. eigenvalues -- 1.85591 1.86365 1.87157 1.88526 1.90052 Alpha virt. eigenvalues -- 1.91435 1.93219 1.93730 1.95799 1.97720 Alpha virt. eigenvalues -- 1.98488 2.00610 2.02479 2.03592 2.07164 Alpha virt. eigenvalues -- 2.07926 2.09686 2.10410 2.11907 2.14473 Alpha virt. eigenvalues -- 2.23401 2.24890 2.26397 2.28580 2.30832 Alpha virt. eigenvalues -- 2.31839 2.33466 2.36227 2.37977 2.38013 Alpha virt. eigenvalues -- 2.40471 2.41975 2.43056 2.44760 2.46065 Alpha virt. eigenvalues -- 2.46618 2.47620 2.48908 2.49503 2.50217 Alpha virt. eigenvalues -- 2.52047 2.57523 2.59007 2.60878 2.64436 Alpha virt. eigenvalues -- 2.64663 2.68745 2.71439 2.72126 2.73702 Alpha virt. eigenvalues -- 2.73997 2.77289 2.79492 2.80682 2.82459 Alpha virt. eigenvalues -- 2.85419 2.88378 2.88815 2.89345 2.90851 Alpha virt. eigenvalues -- 2.94018 2.94441 2.96157 2.99116 3.00492 Alpha virt. eigenvalues -- 3.01383 3.04264 3.05669 3.07538 3.10083 Alpha virt. eigenvalues -- 3.10801 3.12917 3.14948 3.17373 3.18902 Alpha virt. eigenvalues -- 3.21469 3.23441 3.24431 3.25916 3.27427 Alpha virt. eigenvalues -- 3.30584 3.32693 3.33694 3.35653 3.36982 Alpha virt. eigenvalues -- 3.39091 3.39945 3.40499 3.41863 3.43274 Alpha virt. eigenvalues -- 3.44382 3.45309 3.46019 3.47440 3.49176 Alpha virt. eigenvalues -- 3.50230 3.50990 3.53530 3.56073 3.56580 Alpha virt. eigenvalues -- 3.58481 3.59439 3.61211 3.62577 3.63308 Alpha virt. eigenvalues -- 3.64636 3.66082 3.67028 3.70006 3.70346 Alpha virt. eigenvalues -- 3.70859 3.71518 3.72449 3.74976 3.76347 Alpha virt. eigenvalues -- 3.79338 3.80822 3.82234 3.83200 3.84736 Alpha virt. eigenvalues -- 3.87002 3.87833 3.89646 3.91087 3.92372 Alpha virt. eigenvalues -- 3.94636 3.95549 3.96486 3.99298 4.01581 Alpha virt. eigenvalues -- 4.04571 4.05810 4.07782 4.08862 4.10306 Alpha virt. eigenvalues -- 4.12957 4.13458 4.19990 4.20825 4.23124 Alpha virt. eigenvalues -- 4.24598 4.26134 4.30821 4.33863 4.36184 Alpha virt. eigenvalues -- 4.41566 4.41951 4.47814 4.57839 4.61617 Alpha virt. eigenvalues -- 4.67065 4.81280 4.93717 4.95773 5.03362 Alpha virt. eigenvalues -- 5.13406 5.27932 5.32168 5.39786 5.52399 Alpha virt. eigenvalues -- 5.59748 5.70647 5.96750 5.97892 6.13048 Alpha virt. eigenvalues -- 7.03021 7.07904 7.12952 7.13022 7.17493 Alpha virt. eigenvalues -- 7.18960 7.24649 7.25092 7.27603 7.36118 Alpha virt. eigenvalues -- 7.46459 7.51739 7.54268 7.61371 7.62998 Alpha virt. eigenvalues -- 23.81491 24.03272 24.08160 24.08945 24.13996 Alpha virt. eigenvalues -- 24.14465 24.19389 24.24854 24.27767 24.33044 Alpha virt. eigenvalues -- 24.41126 50.14234 50.18038 50.26571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870800 0.225912 -0.088351 -0.188333 -0.041473 0.007307 2 O 0.225912 8.479751 0.503933 0.103420 0.055274 -0.067793 3 C -0.088351 0.503933 7.134680 -0.993700 0.971326 -1.389436 4 C -0.188333 0.103420 -0.993700 13.070973 -5.820100 2.662860 5 C -0.041473 0.055274 0.971326 -5.820100 15.196842 -3.248201 6 C 0.007307 -0.067793 -1.389436 2.662860 -3.248201 16.613553 7 C 0.050165 0.073713 1.530146 -3.207215 0.360104 -2.725051 8 C 0.110715 -0.755165 -1.595825 1.042736 -2.683973 0.831322 9 H -0.000617 0.004155 -0.061590 0.055788 -0.028013 0.023140 10 H 0.000050 -0.000879 0.016287 -0.008497 0.054305 0.028751 11 C -0.026954 -0.008305 0.085581 -1.542408 1.548276 -7.620336 12 O -0.000223 -0.000023 -0.002214 -0.041220 0.118451 -0.230452 13 H -0.000004 0.000002 -0.002498 0.009197 -0.023163 -0.060695 14 C 0.000948 -0.001029 -0.164306 0.397473 -0.173197 2.384803 15 C -0.000991 -0.000312 -0.001271 -0.039863 -0.332217 -0.905525 16 O -0.000002 -0.000000 0.001035 -0.000615 -0.005925 -0.036286 17 C -0.000214 -0.000020 -0.008169 0.006435 -0.019035 -0.518117 18 H -0.000000 0.000000 0.000101 -0.000508 -0.000758 -0.017212 19 H 0.000001 -0.000000 0.000167 -0.000767 0.000508 0.003941 20 H 0.000000 0.000000 -0.000063 0.000561 0.002046 0.010925 21 H -0.000019 0.000003 0.004637 -0.015117 0.037924 -0.079746 22 H 0.000041 -0.000026 -0.014281 0.158480 0.176131 -0.288283 23 H 0.000864 -0.000656 0.007358 -0.057909 0.407719 -0.024860 24 H -0.004268 -0.009541 -0.144486 0.405250 0.047213 0.033653 25 H 0.393164 -0.063127 0.037896 -0.022045 -0.006986 0.001632 26 H 0.417997 -0.036938 -0.041852 0.031756 0.013067 -0.001953 27 H 0.424656 -0.033933 -0.059661 0.021945 0.030092 -0.001802 7 8 9 10 11 12 1 C 0.050165 0.110715 -0.000617 0.000050 -0.026954 -0.000223 2 O 0.073713 -0.755165 0.004155 -0.000879 -0.008305 -0.000023 3 C 1.530146 -1.595825 -0.061590 0.016287 0.085581 -0.002214 4 C -3.207215 1.042736 0.055788 -0.008497 -1.542408 -0.041220 5 C 0.360104 -2.683973 -0.028013 0.054305 1.548276 0.118451 6 C -2.725051 0.831322 0.023140 0.028751 -7.620336 -0.230452 7 C 15.027403 -5.711556 -0.139536 0.369058 1.342095 -0.194744 8 C -5.711556 13.811008 0.480808 -0.112464 0.168006 0.134356 9 H -0.139536 0.480808 0.604277 -0.006101 0.001013 0.000139 10 H 0.369058 -0.112464 -0.006101 0.552888 -0.004682 0.000780 11 C 1.342095 0.168006 0.001013 -0.004682 12.619516 0.389611 12 O -0.194744 0.134356 0.000139 0.000780 0.389611 8.269252 13 H 0.030484 -0.006950 0.000001 -0.000682 0.103841 0.227263 14 C -1.175398 0.571657 0.000830 0.001833 -3.107304 0.098317 15 C 0.407705 -0.037064 -0.000105 0.001509 1.441735 -0.108530 16 O 0.027717 -0.012189 0.000001 -0.000311 0.035525 -0.088797 17 C 0.074175 0.048301 0.000014 0.000799 0.133678 -0.010729 18 H 0.005939 -0.000434 0.000000 -0.000023 0.031400 -0.000094 19 H 0.000271 0.000220 0.000000 -0.000005 -0.004161 0.000546 20 H -0.003932 0.000187 -0.000000 0.000005 -0.027399 0.000191 21 H 0.011216 -0.007291 0.000003 0.000183 0.076927 0.009565 22 H -0.268168 0.068445 0.000027 0.000720 0.414950 -0.050582 23 H 0.021908 -0.011883 0.000128 -0.000476 -0.027036 0.000522 24 H -0.019210 0.009049 -0.000481 0.000118 0.008340 0.000026 25 H -0.001225 0.021506 -0.000090 -0.000001 0.000128 0.000000 26 H -0.004894 -0.005843 0.000119 -0.000002 0.000274 0.000001 27 H 0.002041 -0.009144 0.000105 -0.000001 -0.000277 -0.000001 13 14 15 16 17 18 1 C -0.000004 0.000948 -0.000991 -0.000002 -0.000214 -0.000000 2 O 0.000002 -0.001029 -0.000312 -0.000000 -0.000020 0.000000 3 C -0.002498 -0.164306 -0.001271 0.001035 -0.008169 0.000101 4 C 0.009197 0.397473 -0.039863 -0.000615 0.006435 -0.000508 5 C -0.023163 -0.173197 -0.332217 -0.005925 -0.019035 -0.000758 6 C -0.060695 2.384803 -0.905525 -0.036286 -0.518117 -0.017212 7 C 0.030484 -1.175398 0.407705 0.027717 0.074175 0.005939 8 C -0.006950 0.571657 -0.037064 -0.012189 0.048301 -0.000434 9 H 0.000001 0.000830 -0.000105 0.000001 0.000014 0.000000 10 H -0.000682 0.001833 0.001509 -0.000311 0.000799 -0.000023 11 C 0.103841 -3.107304 1.441735 0.035525 0.133678 0.031400 12 O 0.227263 0.098317 -0.108530 -0.088797 -0.010729 -0.000094 13 H 0.374155 -0.147814 0.035509 0.095260 0.044193 0.000432 14 C -0.147814 10.561553 -2.386935 -0.178929 -0.762563 -0.047852 15 C 0.035509 -2.386935 7.443910 0.476125 -0.109254 -0.043641 16 O 0.095260 -0.178929 0.476125 8.507696 -0.113099 0.000504 17 C 0.044193 -0.762563 -0.109254 -0.113099 6.523411 0.433259 18 H 0.000432 -0.047852 -0.043641 0.000504 0.433259 0.620709 19 H -0.000430 0.047930 -0.041478 0.009618 0.353587 -0.038365 20 H -0.000352 0.054759 -0.129540 0.002706 0.444000 -0.040339 21 H -0.000312 0.202411 0.041801 0.008333 0.017636 0.000489 22 H -0.008543 -0.031475 -0.003690 0.001451 0.012029 -0.000130 23 H -0.000045 0.006495 -0.000310 0.000035 0.000714 -0.000002 24 H -0.000001 0.000130 0.000278 0.000000 0.000028 -0.000000 25 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 26 H -0.000000 0.000015 -0.000011 0.000000 0.000001 0.000000 27 H 0.000000 -0.000054 0.000025 -0.000000 -0.000001 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000019 0.000041 0.000864 -0.004268 2 O -0.000000 0.000000 0.000003 -0.000026 -0.000656 -0.009541 3 C 0.000167 -0.000063 0.004637 -0.014281 0.007358 -0.144486 4 C -0.000767 0.000561 -0.015117 0.158480 -0.057909 0.405250 5 C 0.000508 0.002046 0.037924 0.176131 0.407719 0.047213 6 C 0.003941 0.010925 -0.079746 -0.288283 -0.024860 0.033653 7 C 0.000271 -0.003932 0.011216 -0.268168 0.021908 -0.019210 8 C 0.000220 0.000187 -0.007291 0.068445 -0.011883 0.009049 9 H 0.000000 -0.000000 0.000003 0.000027 0.000128 -0.000481 10 H -0.000005 0.000005 0.000183 0.000720 -0.000476 0.000118 11 C -0.004161 -0.027399 0.076927 0.414950 -0.027036 0.008340 12 O 0.000546 0.000191 0.009565 -0.050582 0.000522 0.000026 13 H -0.000430 -0.000352 -0.000312 -0.008543 -0.000045 -0.000001 14 C 0.047930 0.054759 0.202411 -0.031475 0.006495 0.000130 15 C -0.041478 -0.129540 0.041801 -0.003690 -0.000310 0.000278 16 O 0.009618 0.002706 0.008333 0.001451 0.000035 0.000000 17 C 0.353587 0.444000 0.017636 0.012029 0.000714 0.000028 18 H -0.038365 -0.040339 0.000489 -0.000130 -0.000002 -0.000000 19 H 0.628926 -0.037984 0.000083 -0.000014 -0.000004 -0.000000 20 H -0.037984 0.628680 0.000551 0.000405 0.000002 -0.000000 21 H 0.000083 0.000551 0.664045 0.004514 0.000449 0.000010 22 H -0.000014 0.000405 0.004514 0.777148 0.007401 -0.000045 23 H -0.000004 0.000002 0.000449 0.007401 0.609162 -0.006805 24 H -0.000000 -0.000000 0.000010 -0.000045 -0.006805 0.623702 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000352 26 H -0.000000 -0.000000 0.000000 0.000002 0.000051 -0.002057 27 H 0.000000 0.000000 -0.000002 -0.000001 0.000035 -0.001700 25 26 27 1 C 0.393164 0.417997 0.424656 2 O -0.063127 -0.036938 -0.033933 3 C 0.037896 -0.041852 -0.059661 4 C -0.022045 0.031756 0.021945 5 C -0.006986 0.013067 0.030092 6 C 0.001632 -0.001953 -0.001802 7 C -0.001225 -0.004894 0.002041 8 C 0.021506 -0.005843 -0.009144 9 H -0.000090 0.000119 0.000105 10 H -0.000001 -0.000002 -0.000001 11 C 0.000128 0.000274 -0.000277 12 O 0.000000 0.000001 -0.000001 13 H 0.000000 -0.000000 0.000000 14 C 0.000002 0.000015 -0.000054 15 C 0.000001 -0.000011 0.000025 16 O 0.000000 0.000000 -0.000000 17 C 0.000000 0.000001 -0.000001 18 H 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000002 22 H 0.000000 0.000002 -0.000001 23 H -0.000002 0.000051 0.000035 24 H 0.000352 -0.002057 -0.001700 25 H 0.589297 -0.032561 -0.032287 26 H -0.032561 0.600752 -0.057731 27 H -0.032287 -0.057731 0.594883 Mulliken charges: 1 1 C -0.151170 2 O -0.468415 3 C 0.274554 4 C -0.028578 5 C -0.636238 6 C 0.613860 7 C 0.116787 8 C -0.348535 9 H 0.065986 10 H 0.106837 11 C -0.032033 12 O -0.521414 13 H 0.331152 14 C -0.152299 15 C 0.292139 16 O -0.729855 17 C -0.551056 18 H 0.096525 19 H 0.077409 20 H 0.094590 21 H 0.021707 22 H 0.043494 23 H 0.067145 24 H 0.060445 25 H 0.114345 26 H 0.119806 27 H 0.122814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205795 2 O -0.468415 3 C 0.274554 4 C 0.031866 5 C -0.569093 6 C 0.613860 7 C 0.223624 8 C -0.282549 11 C 0.011460 12 O -0.190262 14 C -0.130592 15 C 0.292139 16 O -0.729855 17 C -0.282532 Electronic spatial extent (au): = 4219.1651 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7601 Y= -3.3185 Z= -0.1940 Tot= 12.2209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.4993 YY= -96.4372 ZZ= -90.6965 XY= -1.3230 XZ= 3.7612 YZ= 4.2954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9549 YY= 13.1071 ZZ= 18.8478 XY= -1.3230 XZ= 3.7612 YZ= 4.2954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -244.8185 YYY= 2.7336 ZZZ= 0.7890 XYY= -26.4307 XXY= -35.3640 XXZ= -14.6440 XZZ= -6.1502 YZZ= 3.9951 YYZ= 5.4396 XYZ= 2.9012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5735.2414 YYYY= -640.2965 ZZZZ= -392.7190 XXXY= 53.0521 XXXZ= 15.3214 YYYX= 43.7011 YYYZ= 17.5891 ZZZX= -17.4901 ZZZY= 13.6715 XXYY= -972.9302 XXZZ= -909.8992 YYZZ= -166.6960 XXYZ= 21.2765 YYXZ= -9.3714 ZZXY= 15.2998 N-N= 8.439390855086D+02 E-N=-3.227424383268D+03 KE= 6.502690613766D+02 B after Tr= 0.026526 0.062062 -0.081870 Rot= 0.999666 -0.021368 0.003931 -0.013992 Ang= -2.96 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 O,11,B11,6,A10,5,D9,0 H,12,B12,11,A11,6,D10,0 C,11,B13,6,A12,5,D11,0 C,14,B14,11,A13,6,D12,0 O,15,B15,14,A14,11,D13,0 C,15,B16,14,A15,11,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,14,B20,11,A19,6,D18,0 H,11,B21,6,A20,5,D19,0 H,5,B22,4,A21,3,D20,0 H,4,B23,3,A22,8,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.410549 B2=1.38358295 B3=1.39106534 B4=1.39827555 B5=1.38963199 B6=1.39758351 B7=1.386836 B8=1.08432279 B9=1.08249068 B10=1.51860415 B11=1.4260101 B12=0.99991539 B13=1.51440587 B14=1.37360096 B15=1.29157385 B16=1.52590704 B17=1.09536582 B18=1.09389575 B19=1.09554189 B20=1.08316662 B21=1.10998604 B22=1.08566754 B23=1.08212421 B24=1.08995782 B25=1.09648279 B26=1.09636811 A1=117.65845272 A2=124.44714599 A3=119.3128032 A4=121.95002663 A5=117.67345195 A6=121.29812222 A7=121.16009585 A8=117.94909438 A9=121.05310401 A10=109.55089313 A11=102.95890173 A12=111.2160479 A13=121.12319414 A14=125.02113807 A15=119.16328278 A16=109.56196719 A17=112.78363882 A18=109.37359393 A19=118.24573972 A20=106.07817721 A21=118.90342465 A22=121.29613542 A23=106.24357183 A24=111.77518416 A25=111.7438143 D1=0.93807086 D2=179.52055905 D3=0.78428304 D4=-0.95957995 D5=0.38623342 D6=-179.65580401 D7=-179.00743377 D8=177.51332609 D9=151.39421842 D10=153.73660563 D11=-84.69340012 D12=-152.78389121 D13=1.93331053 D14=-178.92675405 D15=-121.08274707 D16=0.54021829 D17=121.93967242 D18=27.76296943 D19=35.4408809 D20=-179.20134741 D21=-179.41414708 D22=179.4731121 D23=-61.61060915 D24=60.53185923 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C11H13O3(1-)\ESSELMAN\1 5-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H13O3(-1) aldol addi tion enolate\\-1,1\C,-0.1080162874,-0.1381615028,0.1766699791\O,-0.036 1438443,-0.0659686458,1.5835356551\C,1.2202623204,-0.0136853043,2.1606 073821\C,2.4143236213,-0.0087594676,1.4469855464\C,3.6263877872,0.0567 639417,2.1410904848\C,3.6774741816,0.1013375691,3.5290675857\C,2.46469 98511,0.0992732472,4.2236277486\C,1.2512274804,0.0463893153,3.55429809 5\H,0.3114692263,0.0504703152,4.0952173925\H,2.4988943165,0.1504462367 ,5.3043673777\C,5.0063332509,0.1158625847,4.2639697219\O,4.8574186365, 0.8008340919,5.5058003394\H,5.5753105323,0.3965411748,6.072377125\C,5. 5392957472,-1.2879746693,4.4604819777\C,6.3683610944,-1.5918417636,5.5 126678174\O,6.7379906354,-0.7602727902,6.4291993539\C,6.8992059705,-3. 015438314,5.6539791137\H,6.588985069,-3.4283461075,6.6199482756\H,6.55 2856829,-3.6779186157,4.8553740579\H,7.9945852206,-2.9968430125,5.6507 318275\H,5.2569666285,-2.0486022176,3.7428567764\H,5.7001930628,0.7093 968942,3.6328242678\H,4.5538674803,0.0734387736,1.5770183517\H,2.42299 62632,-0.0449447556,0.3655012776\H,-1.1682398557,-0.1799502279,-0.0727 047239\H,0.3381541299,0.7431901454,-0.299172165\H,0.3878837729,-1.0363 549818,-0.2097943044\\Version=ES64L-G16RevC.01\State=1-A\HF=-652.89184 14\RMSD=1.935e-09\RMSF=1.002e-05\Dipole=-3.2249796,-0.0651158,-3.56551 63\Quadrupole=-10.5678122,8.1999799,2.3678324,3.9139021,-18.4081009,0. 6494261\PG=C01 [X(C11H13O3)]\\@ The archive entry for this job was punched. THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 7 hours 46 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 29 minutes 24.4 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:17:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.chk" ----------------------------------- C11H13O3(-1) aldol addition enolate ----------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1080162874,-0.1381615028,0.1766699791 O,0,-0.0361438443,-0.0659686458,1.5835356551 C,0,1.2202623204,-0.0136853043,2.1606073821 C,0,2.4143236213,-0.0087594676,1.4469855464 C,0,3.6263877872,0.0567639417,2.1410904848 C,0,3.6774741816,0.1013375691,3.5290675857 C,0,2.4646998511,0.0992732472,4.2236277486 C,0,1.2512274804,0.0463893153,3.554298095 H,0,0.3114692263,0.0504703152,4.0952173925 H,0,2.4988943165,0.1504462367,5.3043673777 C,0,5.0063332509,0.1158625847,4.2639697219 O,0,4.8574186365,0.8008340919,5.5058003394 H,0,5.5753105323,0.3965411748,6.072377125 C,0,5.5392957472,-1.2879746693,4.4604819777 C,0,6.3683610944,-1.5918417636,5.5126678174 O,0,6.7379906354,-0.7602727902,6.4291993539 C,0,6.8992059705,-3.015438314,5.6539791137 H,0,6.588985069,-3.4283461075,6.6199482756 H,0,6.552856829,-3.6779186157,4.8553740579 H,0,7.9945852206,-2.9968430125,5.6507318275 H,0,5.2569666285,-2.0486022176,3.7428567764 H,0,5.7001930628,0.7093968942,3.6328242678 H,0,4.5538674803,0.0734387736,1.5770183517 H,0,2.4229962632,-0.0449447556,0.3655012776 H,0,-1.1682398557,-0.1799502279,-0.0727047239 H,0,0.3381541299,0.7431901454,-0.299172165 H,0,0.3878837729,-1.0363549818,-0.2097943044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4105 calculate D2E/DX2 analytically ! ! R2 R(1,25) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0965 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3953 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3983 calculate D2E/DX2 analytically ! ! R9 R(4,24) 1.0821 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R11 R(5,23) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3976 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.5186 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3868 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.426 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.5144 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.11 calculate D2E/DX2 analytically ! ! R20 R(12,13) 0.9999 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3736 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.0832 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.2916 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.5259 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0954 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0939 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,25) 106.2436 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.7752 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 111.7438 calculate D2E/DX2 analytically ! ! A4 A(25,1,26) 109.1073 calculate D2E/DX2 analytically ! ! A5 A(25,1,27) 109.1422 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 108.7527 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6585 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.4471 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.0002 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.5511 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.3128 calculate D2E/DX2 analytically ! ! A12 A(3,4,24) 121.2961 calculate D2E/DX2 analytically ! ! A13 A(5,4,24) 119.3884 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.95 calculate D2E/DX2 analytically ! ! A15 A(4,5,23) 118.9034 calculate D2E/DX2 analytically ! ! A16 A(6,5,23) 119.1465 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.6735 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.0531 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.2554 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.2981 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 117.9491 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.75 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.2069 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.633 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1601 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 109.5509 calculate D2E/DX2 analytically ! ! A27 A(6,11,14) 111.216 calculate D2E/DX2 analytically ! ! A28 A(6,11,22) 106.0782 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 111.6552 calculate D2E/DX2 analytically ! ! A30 A(12,11,22) 107.6737 calculate D2E/DX2 analytically ! ! A31 A(14,11,22) 110.455 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 102.9589 calculate D2E/DX2 analytically ! ! A33 A(11,14,15) 121.1232 calculate D2E/DX2 analytically ! ! A34 A(11,14,21) 118.2457 calculate D2E/DX2 analytically ! ! A35 A(15,14,21) 120.6288 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 125.0211 calculate D2E/DX2 analytically ! ! A37 A(14,15,17) 119.1633 calculate D2E/DX2 analytically ! ! A38 A(16,15,17) 115.8105 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 109.562 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 112.7836 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.3736 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 109.0171 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 106.9887 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 108.9467 calculate D2E/DX2 analytically ! ! D1 D(25,1,2,3) 179.4731 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,3) -61.6106 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 60.5319 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.9381 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.5119 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.5206 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,24) 0.1209 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0145 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,24) -179.4141 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.8861 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.1048 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.5404 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.4687 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.7843 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,23) -179.2013 calculate D2E/DX2 analytically ! ! D16 D(24,4,5,6) -179.8045 calculate D2E/DX2 analytically ! ! D17 D(24,4,5,23) 0.2099 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.9596 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 177.5133 calculate D2E/DX2 analytically ! ! D20 D(23,5,6,7) 179.026 calculate D2E/DX2 analytically ! ! D21 D(23,5,6,11) -2.5011 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.3862 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -179.0074 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -178.0834 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 2.5229 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 151.3942 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,14) -84.6934 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,22) 35.4409 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -30.1878 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,14) 93.7246 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,22) -146.1411 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.3535 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.6558 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 179.7303 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.279 calculate D2E/DX2 analytically ! ! D36 D(6,11,12,13) 153.7366 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 30.0819 calculate D2E/DX2 analytically ! ! D38 D(22,11,12,13) -91.3274 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,15) -152.7839 calculate D2E/DX2 analytically ! ! D40 D(6,11,14,21) 27.763 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,15) -30.0754 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,21) 150.4714 calculate D2E/DX2 analytically ! ! D43 D(22,11,14,15) 89.7082 calculate D2E/DX2 analytically ! ! D44 D(22,11,14,21) -89.7449 calculate D2E/DX2 analytically ! ! D45 D(11,14,15,16) 1.9333 calculate D2E/DX2 analytically ! ! D46 D(11,14,15,17) -178.9268 calculate D2E/DX2 analytically ! ! D47 D(21,14,15,16) -178.6265 calculate D2E/DX2 analytically ! ! D48 D(21,14,15,17) 0.5134 calculate D2E/DX2 analytically ! ! D49 D(14,15,17,18) -121.0827 calculate D2E/DX2 analytically ! ! D50 D(14,15,17,19) 0.5402 calculate D2E/DX2 analytically ! ! D51 D(14,15,17,20) 121.9397 calculate D2E/DX2 analytically ! ! D52 D(16,15,17,18) 58.1349 calculate D2E/DX2 analytically ! ! D53 D(16,15,17,19) 179.7578 calculate D2E/DX2 analytically ! ! D54 D(16,15,17,20) -58.8427 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 -0.108016 -0.138162 0.176670 2 8 0 -0.036144 -0.065969 1.583536 3 6 0 1.220262 -0.013685 2.160607 4 6 0 2.414324 -0.008759 1.446986 5 6 0 3.626388 0.056764 2.141090 6 6 0 3.677474 0.101338 3.529068 7 6 0 2.464700 0.099273 4.223628 8 6 0 1.251227 0.046389 3.554298 9 1 0 0.311469 0.050470 4.095217 10 1 0 2.498894 0.150446 5.304367 11 6 0 5.006333 0.115863 4.263970 12 8 0 4.857419 0.800834 5.505800 13 1 0 5.575311 0.396541 6.072377 14 6 0 5.539296 -1.287975 4.460482 15 6 0 6.368361 -1.591842 5.512668 16 8 0 6.737991 -0.760273 6.429199 17 6 0 6.899206 -3.015438 5.653979 18 1 0 6.588985 -3.428346 6.619948 19 1 0 6.552857 -3.677919 4.855374 20 1 0 7.994585 -2.996843 5.650732 21 1 0 5.256967 -2.048602 3.742857 22 1 0 5.700193 0.709397 3.632824 23 1 0 4.553867 0.073439 1.577018 24 1 0 2.422996 -0.044945 0.365501 25 1 0 -1.168240 -0.179950 -0.072705 26 1 0 0.338154 0.743190 -0.299172 27 1 0 0.387884 -1.036355 -0.209794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410549 0.000000 3 C 2.390779 1.383583 0.000000 4 C 2.827127 2.454936 1.391065 0.000000 5 C 4.224064 3.706760 2.407236 1.398276 0.000000 6 C 5.062200 4.195717 2.814925 2.437773 1.389632 7 C 4.801366 3.640276 2.411936 2.779200 2.385013 8 C 3.645542 2.356662 1.395328 2.407613 2.763811 9 H 3.945449 2.538294 2.138396 3.382105 3.848030 10 H 5.759562 4.507532 3.397803 3.861592 3.359515 11 C 6.551879 5.713525 4.333042 3.830071 2.532658 12 O 7.344174 6.331071 5.008260 4.806052 3.659283 13 H 8.206429 7.200836 5.868277 5.616970 4.400996 14 C 7.180895 6.391842 5.056410 4.525815 3.293496 15 C 8.516427 7.667076 6.342697 5.888152 4.647994 16 O 9.292414 8.357716 7.015953 6.639377 5.360737 17 C 9.347770 8.565451 7.311947 6.844931 5.700013 18 H 9.858548 8.975710 7.769737 7.475354 6.401808 19 H 8.876226 8.195489 7.008918 6.496714 5.466206 20 H 10.187716 9.467033 8.183621 7.598648 6.381477 21 H 6.719413 6.050663 4.789507 4.184806 3.107573 22 H 6.811656 6.140549 4.770749 4.011306 2.636639 23 H 4.872259 4.592132 3.385423 2.145067 1.085668 24 H 2.539758 2.744343 2.161007 1.082124 2.147373 25 H 1.089958 2.009419 3.274182 3.895321 5.286339 26 H 1.096483 2.083129 2.720568 2.815133 4.151932 27 H 1.096368 2.082662 2.712473 2.811998 4.148431 6 7 8 9 10 6 C 0.000000 7 C 1.397584 0.000000 8 C 2.427000 1.386836 0.000000 9 H 3.413664 2.157608 1.084323 0.000000 10 H 2.131467 1.082491 2.151800 2.501373 0.000000 11 C 1.518604 2.542008 3.822209 4.698351 2.714935 12 O 2.406042 2.803793 4.169192 4.818552 2.454835 13 H 3.187060 3.630722 5.016076 5.633556 3.180368 14 C 2.502819 3.381375 4.581400 5.408791 3.467743 15 C 3.747319 4.445230 5.718747 6.433684 4.248733 16 O 4.303475 4.885118 6.246626 6.885126 4.479352 17 C 4.960756 5.604657 6.758928 7.431542 5.432108 18 H 5.521694 5.932637 7.068497 7.608130 5.591722 19 H 4.930486 5.601724 6.608369 7.309832 5.593978 20 H 5.721681 6.496322 7.689549 8.410471 6.342556 21 H 2.676330 3.555455 4.524433 5.384070 3.857602 22 H 2.114685 3.345103 4.498782 5.448517 3.654421 23 H 2.139939 3.371918 3.849389 4.933538 4.256991 24 H 3.406357 3.861046 3.398501 4.287007 4.943312 25 H 6.044239 5.633355 4.365799 4.428793 6.516896 26 H 5.120396 5.039102 4.021003 4.448734 6.034882 27 H 5.108311 5.025739 4.010747 4.440738 6.022528 11 12 13 14 15 11 C 0.000000 12 O 1.426010 0.000000 13 H 1.916469 0.999915 0.000000 14 C 1.514406 2.433263 2.331758 0.000000 15 C 2.516073 2.829822 2.212661 1.373601 0.000000 16 O 2.907657 2.612713 1.678501 2.364569 1.291574 17 C 3.914095 4.330680 3.683661 2.501584 1.525907 18 H 4.540577 4.703787 3.994638 3.216572 2.155805 19 H 4.139356 4.832886 4.363246 2.625848 2.194947 20 H 4.532295 4.927999 4.188762 3.219530 2.153531 21 H 2.240376 3.374447 3.392158 1.083167 2.139172 22 H 1.109986 2.055886 2.462700 2.168040 3.045646 23 H 2.725112 4.007066 4.621254 3.337496 4.642724 24 H 4.679481 5.750168 6.534556 5.293894 6.667242 25 H 7.551133 8.269838 9.141654 8.171201 9.486315 26 H 6.558026 7.356955 8.254975 7.337017 8.694438 27 H 6.532400 7.484653 8.272138 6.957862 8.295857 16 17 18 19 20 16 O 0.000000 17 C 2.390131 0.000000 18 H 2.679030 1.095366 0.000000 19 H 3.320220 1.093896 1.782502 0.000000 20 H 2.680912 1.095542 1.761047 1.781864 0.000000 21 H 3.327110 2.698909 3.457690 2.360444 3.468963 22 H 3.325157 4.404213 5.180133 4.633595 4.803374 23 H 5.386012 5.627023 6.468025 5.368078 6.153073 24 H 7.476584 7.538454 8.241418 7.100226 8.227391 25 H 10.252805 10.291675 10.747940 9.804952 11.164675 26 H 9.406875 9.623653 10.215127 9.205329 10.392793 27 H 9.191100 8.983202 9.529988 8.404801 9.800571 21 22 23 24 25 21 H 0.000000 22 H 2.795553 0.000000 23 H 3.112597 2.438205 0.000000 24 H 4.842784 4.688758 2.454058 0.000000 25 H 7.702834 7.854760 5.960562 3.620391 0.000000 26 H 6.951749 6.649301 4.662713 2.325836 1.781207 27 H 6.352642 6.784836 4.666879 2.335710 1.781500 26 27 26 H 0.000000 27 H 1.782482 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989324 -0.823178 0.021353 2 8 0 -4.113856 0.058515 0.689053 3 6 0 -2.796896 0.098163 0.266743 4 6 0 -2.283819 -0.657934 -0.782129 5 6 0 -0.934841 -0.525619 -1.125532 6 6 0 -0.081693 0.329756 -0.438837 7 6 0 -0.621259 1.081683 0.608404 8 6 0 -1.959040 0.974147 0.957823 9 1 0 -2.376593 1.562693 1.767155 10 1 0 0.035585 1.761588 1.135727 11 6 0 1.392537 0.416187 -0.792861 12 8 0 1.882769 1.718348 -0.480522 13 1 0 2.856509 1.558549 -0.318888 14 6 0 2.188925 -0.663959 -0.091094 15 6 0 3.518473 -0.486741 0.205007 16 8 0 4.195430 0.585975 -0.038251 17 6 0 4.284222 -1.614351 0.890948 18 1 0 4.689740 -1.255955 1.843279 19 1 0 3.663733 -2.495837 1.076914 20 1 0 5.137768 -1.905021 0.268709 21 1 0 1.684890 -1.587849 0.165081 22 1 0 1.452268 0.288756 -1.893889 23 1 0 -0.544494 -1.109177 -1.953641 24 1 0 -2.910289 -1.338908 -1.343201 25 1 0 -5.960474 -0.711768 0.503496 26 1 0 -5.085659 -0.573088 -1.041873 27 1 0 -4.661437 -1.865611 0.109936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669018 0.2748514 0.2637802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9390855086 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385084/Gau-39398.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) = -652.891841439 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 456 NBasis= 456 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 456 NOA= 52 NOB= 52 NVA= 404 NVB= 404 **** Warning!!: The largest alpha MO coefficient is 0.18428679D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93530798D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5485512422. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.50D-14 1.19D-09 XBig12= 2.61D+02 6.65D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.50D-14 1.19D-09 XBig12= 5.87D+01 1.53D+00. 81 vectors produced by pass 2 Test12= 2.50D-14 1.19D-09 XBig12= 5.92D-01 1.56D-01. 81 vectors produced by pass 3 Test12= 2.50D-14 1.19D-09 XBig12= 2.69D-03 6.94D-03. 81 vectors produced by pass 4 Test12= 2.50D-14 1.19D-09 XBig12= 9.56D-06 3.10D-04. 77 vectors produced by pass 5 Test12= 2.50D-14 1.19D-09 XBig12= 1.95D-08 1.17D-05. 37 vectors produced by pass 6 Test12= 2.50D-14 1.19D-09 XBig12= 3.16D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.19D-09 XBig12= 4.74D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 84 vectors. Isotropic polarizability for W= 0.000000 169.28 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06087 -18.93808 -18.89014 -10.14256 -10.12420 Alpha occ. eigenvalues -- -10.06942 -10.06582 -10.05884 -10.05826 -10.05125 Alpha occ. eigenvalues -- -10.04802 -10.04664 -10.01267 -9.96841 -0.97229 Alpha occ. eigenvalues -- -0.84815 -0.80110 -0.74450 -0.66184 -0.63776 Alpha occ. eigenvalues -- -0.61293 -0.58741 -0.54987 -0.50400 -0.49718 Alpha occ. eigenvalues -- -0.45345 -0.43632 -0.38825 -0.38506 -0.36241 Alpha occ. eigenvalues -- -0.35007 -0.33912 -0.32727 -0.31358 -0.29600 Alpha occ. eigenvalues -- -0.28816 -0.28325 -0.27583 -0.26990 -0.26036 Alpha occ. eigenvalues -- -0.24201 -0.22853 -0.22405 -0.21611 -0.20915 Alpha occ. eigenvalues -- -0.17613 -0.15532 -0.14511 -0.12119 -0.09943 Alpha occ. eigenvalues -- -0.06352 -0.02077 Alpha virt. eigenvalues -- 0.07276 0.09588 0.09951 0.10711 0.11130 Alpha virt. eigenvalues -- 0.11941 0.12293 0.12636 0.13150 0.14326 Alpha virt. eigenvalues -- 0.15378 0.15802 0.16875 0.17247 0.17335 Alpha virt. eigenvalues -- 0.17753 0.18018 0.18411 0.19870 0.20665 Alpha virt. eigenvalues -- 0.21130 0.21530 0.21781 0.22496 0.22632 Alpha virt. eigenvalues -- 0.22914 0.23535 0.23827 0.24446 0.24762 Alpha virt. eigenvalues -- 0.25082 0.25287 0.26198 0.26923 0.27560 Alpha virt. eigenvalues -- 0.28039 0.28541 0.28978 0.29542 0.29632 Alpha virt. eigenvalues -- 0.30213 0.30531 0.30927 0.31545 0.31739 Alpha virt. eigenvalues -- 0.32271 0.32824 0.33138 0.33342 0.34152 Alpha virt. eigenvalues -- 0.34223 0.34770 0.35650 0.36138 0.36569 Alpha virt. eigenvalues -- 0.36917 0.37153 0.37596 0.38002 0.38714 Alpha virt. eigenvalues -- 0.38994 0.39301 0.40405 0.41188 0.41633 Alpha virt. eigenvalues -- 0.42776 0.43170 0.43371 0.43938 0.45207 Alpha virt. eigenvalues -- 0.45993 0.46052 0.46980 0.47140 0.47488 Alpha virt. eigenvalues -- 0.47638 0.49538 0.49691 0.50705 0.50798 Alpha virt. eigenvalues -- 0.52426 0.53482 0.55510 0.55684 0.57367 Alpha virt. eigenvalues -- 0.58220 0.59002 0.59971 0.60658 0.61166 Alpha virt. eigenvalues -- 0.61809 0.62712 0.63170 0.64135 0.64550 Alpha virt. eigenvalues -- 0.65147 0.66079 0.66835 0.68154 0.68844 Alpha virt. eigenvalues -- 0.69226 0.70756 0.71235 0.72269 0.72684 Alpha virt. eigenvalues -- 0.73371 0.73719 0.74272 0.74645 0.75904 Alpha virt. eigenvalues -- 0.76124 0.76983 0.77938 0.78852 0.78934 Alpha virt. eigenvalues -- 0.79470 0.80668 0.81238 0.81628 0.82275 Alpha virt. eigenvalues -- 0.82709 0.83213 0.84009 0.84796 0.85546 Alpha virt. eigenvalues -- 0.86161 0.86855 0.88162 0.88888 0.89636 Alpha virt. eigenvalues -- 0.90572 0.92340 0.92626 0.93279 0.93910 Alpha virt. eigenvalues -- 0.94260 0.94994 0.95488 0.96978 0.97653 Alpha virt. eigenvalues -- 0.98406 0.99310 0.99927 1.00517 1.01773 Alpha virt. eigenvalues -- 1.03126 1.05947 1.06739 1.08038 1.08813 Alpha virt. eigenvalues -- 1.09347 1.11567 1.13615 1.14423 1.14905 Alpha virt. eigenvalues -- 1.16877 1.17972 1.19031 1.21048 1.22223 Alpha virt. eigenvalues -- 1.22687 1.24566 1.25460 1.26527 1.27963 Alpha virt. eigenvalues -- 1.28947 1.29383 1.30079 1.30806 1.31417 Alpha virt. eigenvalues -- 1.32450 1.33233 1.34416 1.35146 1.36726 Alpha virt. eigenvalues -- 1.38975 1.41023 1.42125 1.42785 1.43401 Alpha virt. eigenvalues -- 1.44697 1.45153 1.47040 1.47062 1.47337 Alpha virt. eigenvalues -- 1.48184 1.50300 1.51465 1.51725 1.52340 Alpha virt. eigenvalues -- 1.52761 1.54071 1.55138 1.58966 1.59229 Alpha virt. eigenvalues -- 1.62392 1.63823 1.64550 1.66000 1.68210 Alpha virt. eigenvalues -- 1.70141 1.70777 1.72489 1.73631 1.74834 Alpha virt. eigenvalues -- 1.77004 1.78463 1.80061 1.83269 1.84208 Alpha virt. eigenvalues -- 1.85591 1.86365 1.87157 1.88526 1.90052 Alpha virt. eigenvalues -- 1.91435 1.93219 1.93730 1.95799 1.97720 Alpha virt. eigenvalues -- 1.98488 2.00610 2.02479 2.03592 2.07164 Alpha virt. eigenvalues -- 2.07926 2.09686 2.10410 2.11907 2.14473 Alpha virt. eigenvalues -- 2.23401 2.24890 2.26397 2.28580 2.30832 Alpha virt. eigenvalues -- 2.31839 2.33466 2.36227 2.37977 2.38013 Alpha virt. eigenvalues -- 2.40471 2.41975 2.43056 2.44760 2.46065 Alpha virt. eigenvalues -- 2.46618 2.47620 2.48908 2.49503 2.50217 Alpha virt. eigenvalues -- 2.52047 2.57523 2.59007 2.60878 2.64436 Alpha virt. eigenvalues -- 2.64663 2.68745 2.71439 2.72126 2.73702 Alpha virt. eigenvalues -- 2.73997 2.77289 2.79492 2.80682 2.82459 Alpha virt. eigenvalues -- 2.85419 2.88378 2.88815 2.89345 2.90851 Alpha virt. eigenvalues -- 2.94018 2.94441 2.96157 2.99116 3.00492 Alpha virt. eigenvalues -- 3.01383 3.04264 3.05669 3.07538 3.10083 Alpha virt. eigenvalues -- 3.10801 3.12917 3.14948 3.17373 3.18902 Alpha virt. eigenvalues -- 3.21469 3.23441 3.24431 3.25916 3.27427 Alpha virt. eigenvalues -- 3.30584 3.32693 3.33694 3.35653 3.36982 Alpha virt. eigenvalues -- 3.39091 3.39945 3.40499 3.41863 3.43274 Alpha virt. eigenvalues -- 3.44382 3.45309 3.46019 3.47440 3.49176 Alpha virt. eigenvalues -- 3.50230 3.50990 3.53530 3.56073 3.56580 Alpha virt. eigenvalues -- 3.58481 3.59439 3.61211 3.62577 3.63308 Alpha virt. eigenvalues -- 3.64636 3.66082 3.67028 3.70006 3.70346 Alpha virt. eigenvalues -- 3.70859 3.71518 3.72449 3.74976 3.76347 Alpha virt. eigenvalues -- 3.79338 3.80822 3.82234 3.83200 3.84736 Alpha virt. eigenvalues -- 3.87002 3.87833 3.89646 3.91087 3.92372 Alpha virt. eigenvalues -- 3.94636 3.95549 3.96486 3.99298 4.01581 Alpha virt. eigenvalues -- 4.04571 4.05810 4.07782 4.08862 4.10306 Alpha virt. eigenvalues -- 4.12957 4.13458 4.19990 4.20825 4.23124 Alpha virt. eigenvalues -- 4.24598 4.26134 4.30821 4.33863 4.36184 Alpha virt. eigenvalues -- 4.41566 4.41951 4.47814 4.57839 4.61617 Alpha virt. eigenvalues -- 4.67065 4.81280 4.93717 4.95773 5.03362 Alpha virt. eigenvalues -- 5.13406 5.27932 5.32168 5.39786 5.52399 Alpha virt. eigenvalues -- 5.59748 5.70647 5.96750 5.97892 6.13048 Alpha virt. eigenvalues -- 7.03021 7.07904 7.12952 7.13022 7.17493 Alpha virt. eigenvalues -- 7.18960 7.24649 7.25092 7.27603 7.36118 Alpha virt. eigenvalues -- 7.46459 7.51739 7.54268 7.61371 7.62998 Alpha virt. eigenvalues -- 23.81491 24.03272 24.08160 24.08945 24.13996 Alpha virt. eigenvalues -- 24.14465 24.19389 24.24854 24.27767 24.33044 Alpha virt. eigenvalues -- 24.41126 50.14234 50.18038 50.26571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870800 0.225912 -0.088351 -0.188333 -0.041473 0.007307 2 O 0.225912 8.479751 0.503933 0.103420 0.055274 -0.067793 3 C -0.088351 0.503933 7.134680 -0.993700 0.971326 -1.389436 4 C -0.188333 0.103420 -0.993700 13.070973 -5.820099 2.662860 5 C -0.041473 0.055274 0.971326 -5.820099 15.196842 -3.248201 6 C 0.007307 -0.067793 -1.389436 2.662860 -3.248201 16.613553 7 C 0.050165 0.073713 1.530146 -3.207215 0.360103 -2.725050 8 C 0.110715 -0.755165 -1.595825 1.042736 -2.683973 0.831321 9 H -0.000617 0.004155 -0.061590 0.055788 -0.028013 0.023140 10 H 0.000050 -0.000879 0.016287 -0.008497 0.054305 0.028751 11 C -0.026954 -0.008305 0.085581 -1.542408 1.548276 -7.620335 12 O -0.000223 -0.000023 -0.002214 -0.041220 0.118451 -0.230452 13 H -0.000004 0.000002 -0.002498 0.009197 -0.023163 -0.060695 14 C 0.000948 -0.001029 -0.164306 0.397473 -0.173197 2.384803 15 C -0.000991 -0.000312 -0.001271 -0.039863 -0.332217 -0.905525 16 O -0.000002 -0.000000 0.001035 -0.000615 -0.005925 -0.036286 17 C -0.000214 -0.000020 -0.008169 0.006435 -0.019035 -0.518117 18 H -0.000000 0.000000 0.000101 -0.000508 -0.000758 -0.017212 19 H 0.000001 -0.000000 0.000167 -0.000767 0.000508 0.003941 20 H 0.000000 0.000000 -0.000063 0.000561 0.002046 0.010925 21 H -0.000019 0.000003 0.004637 -0.015117 0.037924 -0.079746 22 H 0.000041 -0.000026 -0.014281 0.158480 0.176131 -0.288283 23 H 0.000864 -0.000656 0.007358 -0.057909 0.407719 -0.024860 24 H -0.004268 -0.009541 -0.144486 0.405250 0.047213 0.033653 25 H 0.393164 -0.063127 0.037896 -0.022045 -0.006986 0.001632 26 H 0.417997 -0.036938 -0.041852 0.031756 0.013067 -0.001953 27 H 0.424656 -0.033933 -0.059661 0.021945 0.030092 -0.001802 7 8 9 10 11 12 1 C 0.050165 0.110715 -0.000617 0.000050 -0.026954 -0.000223 2 O 0.073713 -0.755165 0.004155 -0.000879 -0.008305 -0.000023 3 C 1.530146 -1.595825 -0.061590 0.016287 0.085581 -0.002214 4 C -3.207215 1.042736 0.055788 -0.008497 -1.542408 -0.041220 5 C 0.360103 -2.683973 -0.028013 0.054305 1.548276 0.118451 6 C -2.725050 0.831321 0.023140 0.028751 -7.620335 -0.230452 7 C 15.027402 -5.711556 -0.139536 0.369058 1.342094 -0.194744 8 C -5.711556 13.811008 0.480808 -0.112464 0.168006 0.134356 9 H -0.139536 0.480808 0.604277 -0.006101 0.001013 0.000139 10 H 0.369058 -0.112464 -0.006101 0.552888 -0.004682 0.000780 11 C 1.342094 0.168006 0.001013 -0.004682 12.619516 0.389611 12 O -0.194744 0.134356 0.000139 0.000780 0.389611 8.269252 13 H 0.030484 -0.006950 0.000001 -0.000682 0.103841 0.227263 14 C -1.175398 0.571657 0.000830 0.001833 -3.107304 0.098317 15 C 0.407705 -0.037064 -0.000105 0.001509 1.441735 -0.108530 16 O 0.027717 -0.012189 0.000001 -0.000311 0.035525 -0.088797 17 C 0.074175 0.048301 0.000014 0.000799 0.133678 -0.010729 18 H 0.005939 -0.000434 0.000000 -0.000023 0.031400 -0.000094 19 H 0.000271 0.000220 0.000000 -0.000005 -0.004161 0.000546 20 H -0.003932 0.000187 -0.000000 0.000005 -0.027399 0.000191 21 H 0.011216 -0.007291 0.000003 0.000183 0.076927 0.009565 22 H -0.268168 0.068445 0.000027 0.000720 0.414950 -0.050582 23 H 0.021908 -0.011883 0.000128 -0.000476 -0.027036 0.000522 24 H -0.019210 0.009049 -0.000481 0.000118 0.008340 0.000026 25 H -0.001225 0.021506 -0.000090 -0.000001 0.000128 0.000000 26 H -0.004894 -0.005843 0.000119 -0.000002 0.000274 0.000001 27 H 0.002041 -0.009144 0.000105 -0.000001 -0.000277 -0.000001 13 14 15 16 17 18 1 C -0.000004 0.000948 -0.000991 -0.000002 -0.000214 -0.000000 2 O 0.000002 -0.001029 -0.000312 -0.000000 -0.000020 0.000000 3 C -0.002498 -0.164306 -0.001271 0.001035 -0.008169 0.000101 4 C 0.009197 0.397473 -0.039863 -0.000615 0.006435 -0.000508 5 C -0.023163 -0.173197 -0.332217 -0.005925 -0.019035 -0.000758 6 C -0.060695 2.384803 -0.905525 -0.036286 -0.518117 -0.017212 7 C 0.030484 -1.175398 0.407705 0.027717 0.074175 0.005939 8 C -0.006950 0.571657 -0.037064 -0.012189 0.048301 -0.000434 9 H 0.000001 0.000830 -0.000105 0.000001 0.000014 0.000000 10 H -0.000682 0.001833 0.001509 -0.000311 0.000799 -0.000023 11 C 0.103841 -3.107304 1.441735 0.035525 0.133678 0.031400 12 O 0.227263 0.098317 -0.108530 -0.088797 -0.010729 -0.000094 13 H 0.374155 -0.147814 0.035509 0.095260 0.044193 0.000432 14 C -0.147814 10.561553 -2.386935 -0.178929 -0.762563 -0.047852 15 C 0.035509 -2.386935 7.443910 0.476125 -0.109254 -0.043641 16 O 0.095260 -0.178929 0.476125 8.507696 -0.113099 0.000504 17 C 0.044193 -0.762563 -0.109254 -0.113099 6.523411 0.433259 18 H 0.000432 -0.047852 -0.043641 0.000504 0.433259 0.620709 19 H -0.000430 0.047930 -0.041478 0.009618 0.353587 -0.038365 20 H -0.000352 0.054759 -0.129540 0.002706 0.444000 -0.040339 21 H -0.000312 0.202411 0.041801 0.008333 0.017636 0.000489 22 H -0.008543 -0.031475 -0.003690 0.001451 0.012029 -0.000130 23 H -0.000045 0.006495 -0.000310 0.000035 0.000714 -0.000002 24 H -0.000001 0.000130 0.000278 0.000000 0.000028 -0.000000 25 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 26 H -0.000000 0.000015 -0.000011 0.000000 0.000001 0.000000 27 H 0.000000 -0.000054 0.000025 -0.000000 -0.000001 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000019 0.000041 0.000864 -0.004268 2 O -0.000000 0.000000 0.000003 -0.000026 -0.000656 -0.009541 3 C 0.000167 -0.000063 0.004637 -0.014281 0.007358 -0.144486 4 C -0.000767 0.000561 -0.015117 0.158480 -0.057909 0.405250 5 C 0.000508 0.002046 0.037924 0.176131 0.407719 0.047213 6 C 0.003941 0.010925 -0.079746 -0.288283 -0.024860 0.033653 7 C 0.000271 -0.003932 0.011216 -0.268168 0.021908 -0.019210 8 C 0.000220 0.000187 -0.007291 0.068445 -0.011883 0.009049 9 H 0.000000 -0.000000 0.000003 0.000027 0.000128 -0.000481 10 H -0.000005 0.000005 0.000183 0.000720 -0.000476 0.000118 11 C -0.004161 -0.027399 0.076927 0.414950 -0.027036 0.008340 12 O 0.000546 0.000191 0.009565 -0.050582 0.000522 0.000026 13 H -0.000430 -0.000352 -0.000312 -0.008543 -0.000045 -0.000001 14 C 0.047930 0.054759 0.202411 -0.031475 0.006495 0.000130 15 C -0.041478 -0.129540 0.041801 -0.003690 -0.000310 0.000278 16 O 0.009618 0.002706 0.008333 0.001451 0.000035 0.000000 17 C 0.353587 0.444000 0.017636 0.012029 0.000714 0.000028 18 H -0.038365 -0.040339 0.000489 -0.000130 -0.000002 -0.000000 19 H 0.628926 -0.037984 0.000083 -0.000014 -0.000004 -0.000000 20 H -0.037984 0.628680 0.000551 0.000405 0.000002 -0.000000 21 H 0.000083 0.000551 0.664045 0.004514 0.000449 0.000010 22 H -0.000014 0.000405 0.004514 0.777148 0.007401 -0.000045 23 H -0.000004 0.000002 0.000449 0.007401 0.609162 -0.006805 24 H -0.000000 -0.000000 0.000010 -0.000045 -0.006805 0.623702 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000352 26 H -0.000000 -0.000000 0.000000 0.000002 0.000051 -0.002057 27 H 0.000000 0.000000 -0.000002 -0.000001 0.000035 -0.001700 25 26 27 1 C 0.393164 0.417997 0.424656 2 O -0.063127 -0.036938 -0.033933 3 C 0.037896 -0.041852 -0.059661 4 C -0.022045 0.031756 0.021945 5 C -0.006986 0.013067 0.030092 6 C 0.001632 -0.001953 -0.001802 7 C -0.001225 -0.004894 0.002041 8 C 0.021506 -0.005843 -0.009144 9 H -0.000090 0.000119 0.000105 10 H -0.000001 -0.000002 -0.000001 11 C 0.000128 0.000274 -0.000277 12 O 0.000000 0.000001 -0.000001 13 H 0.000000 -0.000000 0.000000 14 C 0.000002 0.000015 -0.000054 15 C 0.000001 -0.000011 0.000025 16 O 0.000000 0.000000 -0.000000 17 C 0.000000 0.000001 -0.000001 18 H 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000002 22 H 0.000000 0.000002 -0.000001 23 H -0.000002 0.000051 0.000035 24 H 0.000352 -0.002057 -0.001700 25 H 0.589297 -0.032561 -0.032287 26 H -0.032561 0.600752 -0.057731 27 H -0.032287 -0.057731 0.594883 Mulliken charges: 1 1 C -0.151170 2 O -0.468415 3 C 0.274554 4 C -0.028578 5 C -0.636238 6 C 0.613860 7 C 0.116787 8 C -0.348535 9 H 0.065986 10 H 0.106837 11 C -0.032033 12 O -0.521414 13 H 0.331152 14 C -0.152299 15 C 0.292139 16 O -0.729855 17 C -0.551056 18 H 0.096525 19 H 0.077409 20 H 0.094590 21 H 0.021707 22 H 0.043494 23 H 0.067145 24 H 0.060445 25 H 0.114345 26 H 0.119806 27 H 0.122814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205795 2 O -0.468415 3 C 0.274554 4 C 0.031866 5 C -0.569093 6 C 0.613860 7 C 0.223624 8 C -0.282549 11 C 0.011460 12 O -0.190262 14 C -0.130592 15 C 0.292139 16 O -0.729855 17 C -0.282532 APT charges: 1 1 C 0.539677 2 O -0.930896 3 C 0.559841 4 C -0.174903 5 C 0.017982 6 C 0.019419 7 C 0.011014 8 C -0.120939 9 H 0.019068 10 H 0.074460 11 C 0.597890 12 O -0.758652 13 H 0.423308 14 C -0.709335 15 C 0.918246 16 O -1.074009 17 C 0.032062 18 H -0.064579 19 H -0.043564 20 H -0.065781 21 H -0.001581 22 H -0.182843 23 H 0.019897 24 H 0.022418 25 H -0.032742 26 H -0.049653 27 H -0.045805 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.411477 2 O -0.930896 3 C 0.559841 4 C -0.152485 5 C 0.037879 6 C 0.019419 7 C 0.085474 8 C -0.101871 11 C 0.415047 12 O -0.335344 14 C -0.710915 15 C 0.918246 16 O -1.074009 17 C -0.141863 Electronic spatial extent (au): = 4219.1651 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7601 Y= -3.3185 Z= -0.1940 Tot= 12.2209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.4993 YY= -96.4372 ZZ= -90.6965 XY= -1.3230 XZ= 3.7612 YZ= 4.2954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9549 YY= 13.1071 ZZ= 18.8478 XY= -1.3230 XZ= 3.7612 YZ= 4.2954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -244.8185 YYY= 2.7336 ZZZ= 0.7890 XYY= -26.4307 XXY= -35.3640 XXZ= -14.6440 XZZ= -6.1502 YZZ= 3.9951 YYZ= 5.4396 XYZ= 2.9012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5735.2414 YYYY= -640.2965 ZZZZ= -392.7190 XXXY= 53.0521 XXXZ= 15.3214 YYYX= 43.7011 YYYZ= 17.5891 ZZZX= -17.4901 ZZZY= 13.6715 XXYY= -972.9302 XXZZ= -909.8992 YYZZ= -166.6960 XXYZ= 21.2765 YYXZ= -9.3714 ZZXY= 15.2998 N-N= 8.439390855086D+02 E-N=-3.227424383501D+03 KE= 6.502690614084D+02 Exact polarizability: 239.166 3.265 137.450 4.352 8.936 131.234 Approx polarizability: 304.064 18.537 215.166 -1.061 29.024 213.046 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 --- 0.0006 0.0007 0.0008 1.4234 2.9754 4.4655 Low frequencies --- 23.1867 35.3438 55.6219 Diagonal vibrational polarizability: 50.7089104 34.5646680 44.8021665 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 -- 23.1821 35.3409 55.6194 Red. masses -- 4.3283 4.2868 3.7789 Frc consts -- 0.0014 0.0032 0.0069 IR Inten -- 0.0136 1.5705 2.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 -0.00 0.08 -0.15 0.17 -0.08 0.19 -0.10 2 8 -0.05 0.03 -0.09 0.05 -0.02 0.04 -0.02 0.05 0.00 3 6 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.01 -0.02 0.03 4 6 0.06 -0.09 0.09 0.02 -0.00 0.00 0.00 -0.12 0.10 5 6 0.06 -0.08 0.14 0.01 0.02 -0.04 0.00 -0.15 0.10 6 6 -0.00 0.05 0.06 0.01 0.06 -0.08 0.00 -0.09 0.03 7 6 -0.08 0.17 -0.06 0.01 0.09 -0.10 -0.00 -0.02 -0.02 8 6 -0.10 0.15 -0.11 0.02 0.07 -0.07 -0.00 0.02 -0.02 9 1 -0.16 0.24 -0.21 0.03 0.09 -0.08 -0.01 0.09 -0.07 10 1 -0.14 0.26 -0.12 0.01 0.12 -0.14 -0.00 0.03 -0.08 11 6 0.00 0.06 0.10 0.01 0.06 -0.10 -0.01 -0.04 -0.02 12 8 0.01 0.04 0.20 0.04 0.02 -0.04 -0.04 -0.04 -0.01 13 1 0.02 0.02 0.10 0.02 -0.02 0.10 -0.04 -0.02 0.07 14 6 -0.01 0.01 0.03 -0.02 -0.01 -0.16 0.07 -0.04 -0.10 15 6 0.02 -0.05 -0.07 -0.07 -0.02 0.04 0.04 0.04 -0.01 16 8 0.04 -0.07 -0.10 -0.05 0.02 0.28 -0.04 0.13 0.18 17 6 0.03 -0.09 -0.14 -0.14 -0.11 -0.02 0.11 0.01 -0.14 18 1 0.12 -0.12 -0.17 -0.27 -0.24 0.08 0.03 -0.10 -0.07 19 1 0.01 -0.07 -0.11 -0.15 -0.15 -0.23 0.18 -0.08 -0.30 20 1 -0.03 -0.11 -0.22 -0.05 -0.00 0.05 0.16 0.18 -0.15 21 1 -0.04 0.03 0.07 -0.03 -0.06 -0.35 0.15 -0.13 -0.27 22 1 0.03 0.14 0.09 -0.01 0.10 -0.11 -0.06 -0.01 -0.03 23 1 0.13 -0.18 0.23 0.00 -0.00 -0.03 0.00 -0.21 0.14 24 1 0.11 -0.19 0.15 0.03 -0.04 0.05 0.00 -0.16 0.15 25 1 0.00 -0.10 -0.06 0.10 -0.18 0.22 -0.11 0.30 -0.18 26 1 0.06 -0.28 -0.04 -0.01 -0.25 0.15 0.05 0.24 -0.10 27 1 0.08 -0.09 0.16 0.17 -0.11 0.24 -0.23 0.14 -0.11 4 5 6 A A A Frequencies -- 85.0396 138.9032 160.6092 Red. masses -- 3.8408 2.6519 4.3818 Frc consts -- 0.0164 0.0301 0.0666 IR Inten -- 2.1842 2.0565 1.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.16 -0.00 0.02 0.04 -0.07 0.08 0.11 2 8 -0.08 0.20 -0.15 0.00 0.07 -0.04 0.07 -0.11 0.16 3 6 -0.05 0.09 -0.08 0.01 -0.00 -0.00 -0.01 0.01 -0.06 4 6 -0.07 0.10 -0.09 0.01 -0.03 0.01 -0.06 0.04 -0.11 5 6 -0.04 0.01 -0.03 0.01 -0.05 0.01 -0.05 0.01 -0.14 6 6 -0.00 -0.08 0.03 0.01 -0.04 -0.01 -0.01 -0.04 -0.12 7 6 0.01 -0.10 0.06 0.03 -0.05 0.00 -0.01 0.04 -0.18 8 6 -0.01 -0.01 0.00 0.03 -0.03 0.01 0.00 0.07 -0.15 9 1 0.01 -0.02 0.02 0.04 -0.03 0.01 0.02 0.09 -0.16 10 1 0.04 -0.17 0.11 0.04 -0.06 -0.00 0.00 0.06 -0.22 11 6 0.00 -0.08 0.04 0.00 0.03 -0.04 0.03 -0.05 0.04 12 8 -0.03 -0.06 0.02 -0.03 -0.00 0.17 -0.05 -0.06 0.21 13 1 -0.03 -0.03 0.03 -0.02 0.00 0.09 -0.03 -0.03 0.15 14 6 0.06 -0.05 0.03 0.03 -0.05 -0.18 0.02 -0.06 0.06 15 6 0.05 0.02 0.02 -0.00 -0.01 -0.09 0.02 -0.01 0.03 16 8 -0.01 0.07 0.06 -0.00 -0.01 -0.09 -0.03 0.02 0.00 17 6 0.15 0.03 -0.08 -0.07 0.08 0.14 0.13 0.05 0.01 18 1 0.17 -0.00 -0.08 -0.51 0.11 0.32 0.20 0.11 -0.04 19 1 0.21 -0.02 -0.09 0.02 -0.03 -0.15 0.19 0.02 0.10 20 1 0.14 0.11 -0.13 0.24 0.27 0.47 0.09 0.07 -0.06 21 1 0.12 -0.10 -0.03 0.01 -0.03 -0.14 0.04 -0.07 0.07 22 1 -0.01 -0.10 0.04 -0.01 0.21 -0.06 0.17 0.03 0.04 23 1 -0.06 0.03 -0.06 0.00 -0.06 0.01 -0.08 -0.01 -0.14 24 1 -0.10 0.18 -0.15 -0.00 -0.02 0.01 -0.08 0.04 -0.09 25 1 0.03 -0.15 0.21 -0.01 0.08 0.01 0.02 -0.03 0.33 26 1 -0.13 -0.42 0.10 0.01 -0.07 0.01 -0.28 0.36 0.19 27 1 0.20 -0.04 0.40 -0.02 0.03 0.13 -0.08 0.05 -0.23 7 8 9 A A A Frequencies -- 180.2816 216.7719 229.1525 Red. masses -- 1.5563 2.4172 4.2131 Frc consts -- 0.0298 0.0669 0.1303 IR Inten -- 0.2802 2.6760 24.3477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.10 0.06 0.10 -0.20 -0.00 0.07 2 8 0.02 0.06 -0.03 0.02 0.03 -0.02 -0.10 -0.04 0.01 3 6 0.03 -0.03 -0.01 0.01 -0.07 -0.03 -0.11 -0.02 -0.03 4 6 0.02 -0.05 0.00 0.02 -0.07 -0.03 -0.05 0.00 -0.02 5 6 0.02 -0.05 -0.02 0.02 -0.03 -0.05 -0.02 0.01 0.04 6 6 0.01 -0.03 -0.04 0.00 -0.00 -0.06 0.00 -0.00 0.05 7 6 0.03 -0.05 -0.02 0.00 -0.04 -0.03 -0.08 -0.01 0.02 8 6 0.05 -0.05 0.00 0.01 -0.08 -0.02 -0.11 -0.01 -0.03 9 1 0.05 -0.06 0.01 0.01 -0.10 -0.01 -0.12 -0.01 -0.05 10 1 0.05 -0.06 -0.02 -0.01 -0.05 -0.02 -0.14 0.02 0.06 11 6 0.00 0.03 -0.03 0.02 0.05 0.03 0.04 0.04 -0.03 12 8 -0.04 0.04 0.07 -0.03 0.09 -0.02 0.08 0.03 -0.04 13 1 -0.04 0.05 0.06 -0.04 0.13 -0.01 0.07 0.04 -0.02 14 6 -0.01 0.03 -0.03 -0.02 0.11 0.15 0.16 0.05 -0.15 15 6 -0.02 0.02 0.01 0.02 0.03 0.04 0.15 0.03 -0.04 16 8 -0.01 0.02 0.02 0.07 -0.03 -0.01 0.26 -0.02 0.05 17 6 -0.06 -0.00 0.00 -0.03 -0.07 -0.05 -0.02 -0.04 0.08 18 1 0.38 0.14 -0.24 -0.29 -0.31 0.15 0.10 0.05 -0.00 19 1 -0.22 0.20 0.44 0.01 -0.18 -0.45 -0.19 0.12 0.25 20 1 -0.36 -0.39 -0.23 0.15 0.20 0.07 -0.11 -0.32 0.09 21 1 -0.04 0.05 0.00 -0.04 0.13 0.17 0.18 0.03 -0.15 22 1 0.05 0.10 -0.03 0.12 -0.02 0.04 -0.08 0.09 -0.04 23 1 0.01 -0.06 -0.02 0.03 -0.03 -0.05 -0.01 0.01 0.03 24 1 0.01 -0.06 0.02 0.02 -0.09 -0.02 -0.02 0.00 -0.06 25 1 -0.02 0.16 -0.00 -0.09 0.30 0.05 -0.10 -0.11 0.29 26 1 0.04 -0.08 0.01 -0.03 -0.10 0.06 -0.43 0.14 0.12 27 1 -0.07 0.03 0.18 -0.26 0.02 0.28 -0.14 0.00 -0.14 10 11 12 A A A Frequencies -- 250.4835 285.7704 340.8647 Red. masses -- 1.3078 3.8428 4.4745 Frc consts -- 0.0483 0.1849 0.3063 IR Inten -- 0.2691 10.8870 0.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.16 0.05 0.10 -0.02 0.04 0.08 2 8 -0.02 -0.04 0.03 0.01 0.01 -0.09 0.14 -0.11 0.04 3 6 -0.02 -0.02 0.02 0.02 -0.09 -0.05 0.05 0.06 -0.17 4 6 -0.01 0.02 -0.01 0.10 -0.08 -0.03 0.07 0.07 -0.16 5 6 -0.02 0.06 -0.03 0.11 0.04 0.03 0.12 -0.01 0.07 6 6 -0.01 0.04 -0.02 0.04 0.11 0.04 0.05 -0.09 0.23 7 6 -0.02 0.03 -0.01 -0.02 0.04 0.06 0.02 -0.02 0.15 8 6 -0.02 0.00 0.00 -0.03 -0.09 0.01 -0.05 0.11 -0.12 9 1 -0.02 -0.00 0.01 -0.11 -0.14 0.01 -0.18 0.12 -0.20 10 1 -0.03 0.03 -0.00 -0.09 0.07 0.11 -0.01 -0.03 0.20 11 6 0.01 -0.01 -0.01 0.03 0.05 0.01 -0.05 -0.06 0.07 12 8 0.05 -0.03 0.01 0.21 -0.03 -0.03 -0.11 -0.01 -0.05 13 1 0.06 -0.06 0.01 0.21 -0.19 -0.02 -0.10 0.06 -0.07 14 6 0.01 -0.03 -0.03 -0.08 -0.06 -0.01 0.02 -0.03 -0.04 15 6 0.01 -0.02 -0.00 -0.10 -0.05 0.00 -0.01 0.03 -0.04 16 8 0.00 -0.00 0.01 -0.18 0.01 -0.02 -0.05 0.06 -0.03 17 6 0.05 0.02 0.02 0.06 0.07 -0.01 -0.12 -0.02 -0.01 18 1 0.07 0.08 -0.02 0.08 0.18 -0.06 -0.13 -0.08 0.01 19 1 0.07 0.02 0.08 0.18 -0.00 0.08 -0.25 0.06 -0.04 20 1 0.03 0.01 0.00 0.05 0.16 -0.06 -0.12 -0.15 0.04 21 1 0.02 -0.04 -0.04 -0.12 -0.05 -0.05 0.06 -0.05 -0.04 22 1 -0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.20 -0.08 0.06 23 1 -0.03 0.08 -0.05 0.19 0.07 0.05 0.24 0.06 0.08 24 1 0.00 -0.01 0.01 0.15 -0.10 -0.07 0.09 0.08 -0.21 25 1 -0.17 0.41 -0.36 -0.03 0.02 0.38 -0.02 0.33 0.00 26 1 0.39 -0.33 -0.10 -0.46 0.11 0.14 0.10 -0.05 0.05 27 1 -0.34 -0.08 0.45 -0.14 0.04 -0.05 -0.28 -0.04 0.21 13 14 15 A A A Frequencies -- 381.4055 424.0571 430.1861 Red. masses -- 4.3543 3.0823 4.9262 Frc consts -- 0.3732 0.3266 0.5371 IR Inten -- 11.1820 1.5616 9.9600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.05 0.06 0.02 2 8 -0.03 -0.00 0.03 0.01 0.00 -0.02 0.08 0.08 -0.10 3 6 -0.03 0.02 0.01 0.02 -0.03 0.02 0.11 -0.18 0.07 4 6 -0.04 0.01 0.01 -0.03 0.14 -0.14 0.07 -0.16 0.05 5 6 -0.03 -0.04 -0.00 0.05 -0.11 0.12 -0.03 0.21 -0.13 6 6 0.01 -0.05 -0.03 -0.00 0.02 0.02 -0.09 0.11 0.03 7 6 0.02 -0.05 -0.03 -0.06 0.20 -0.14 -0.07 0.15 0.02 8 6 0.01 0.00 -0.01 0.04 -0.16 0.14 -0.04 -0.02 0.03 9 1 0.06 0.02 -0.00 0.07 -0.32 0.28 -0.20 0.02 -0.09 10 1 0.04 -0.08 -0.02 -0.12 0.38 -0.30 -0.11 0.21 -0.02 11 6 0.04 -0.06 0.03 -0.01 -0.03 0.01 -0.11 -0.13 0.04 12 8 0.24 -0.18 0.09 -0.04 -0.03 -0.00 -0.13 -0.17 0.02 13 1 0.28 -0.29 0.00 -0.04 0.00 -0.01 -0.11 -0.05 -0.04 14 6 0.01 0.05 0.09 0.02 -0.02 -0.00 0.04 -0.04 0.01 15 6 -0.01 0.17 -0.00 0.02 0.01 -0.01 0.06 0.06 -0.03 16 8 0.01 0.17 -0.07 0.01 0.02 -0.00 0.10 0.05 0.01 17 6 -0.23 0.03 -0.09 -0.02 -0.01 0.00 -0.05 -0.00 -0.00 18 1 -0.23 -0.23 0.01 -0.03 -0.04 0.01 -0.07 -0.04 0.02 19 1 -0.46 0.16 -0.29 -0.07 0.02 -0.02 -0.17 0.08 -0.03 20 1 -0.24 -0.10 -0.06 -0.02 -0.06 0.02 -0.04 -0.12 0.06 21 1 0.13 -0.00 0.11 0.05 -0.03 0.02 0.21 -0.16 -0.07 22 1 0.07 -0.10 0.03 -0.01 -0.05 0.01 -0.16 -0.19 0.04 23 1 -0.08 -0.07 -0.00 0.12 -0.26 0.25 0.04 0.44 -0.26 24 1 -0.05 0.01 0.02 -0.08 0.33 -0.30 0.09 -0.16 0.03 25 1 -0.02 -0.04 -0.06 -0.01 0.06 -0.01 0.11 0.01 0.15 26 1 0.04 -0.01 -0.02 0.00 -0.04 -0.00 -0.09 0.05 0.03 27 1 0.02 -0.01 -0.01 -0.03 -0.00 0.05 0.10 0.07 -0.02 16 17 18 A A A Frequencies -- 460.0209 508.3074 545.0828 Red. masses -- 4.3952 4.3530 2.3528 Frc consts -- 0.5480 0.6627 0.4119 IR Inten -- 3.4813 10.4554 13.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.04 -0.09 -0.04 -0.01 0.01 0.01 0.01 2 8 0.10 0.10 0.11 0.06 -0.10 -0.09 0.01 -0.02 0.03 3 6 -0.03 -0.04 -0.12 0.05 0.13 -0.05 -0.05 0.14 -0.14 4 6 -0.09 -0.10 -0.13 0.03 0.04 0.02 0.02 -0.04 0.02 5 6 -0.05 -0.09 0.02 0.01 -0.05 0.03 0.01 0.01 0.03 6 6 -0.12 0.00 0.04 -0.06 0.05 -0.04 -0.04 0.17 -0.12 7 6 -0.14 -0.03 0.04 0.07 0.01 0.05 -0.02 0.00 0.03 8 6 -0.11 -0.09 -0.05 0.06 0.07 0.06 -0.01 -0.04 0.02 9 1 -0.24 -0.21 -0.03 0.11 -0.05 0.18 0.06 -0.36 0.30 10 1 -0.16 -0.05 0.10 0.18 -0.13 0.10 0.04 -0.25 0.29 11 6 -0.09 0.07 0.03 -0.11 -0.04 -0.08 0.01 -0.03 -0.01 12 8 0.12 -0.00 -0.00 -0.03 -0.13 0.05 -0.05 -0.03 0.00 13 1 0.11 -0.13 -0.00 -0.04 -0.10 -0.01 -0.04 0.02 -0.02 14 6 -0.06 0.06 -0.02 -0.13 0.06 -0.01 0.04 -0.03 0.03 15 6 -0.04 -0.00 -0.02 -0.11 0.06 0.02 0.06 -0.01 -0.02 16 8 0.09 -0.07 0.05 0.20 -0.13 0.08 -0.03 0.06 -0.02 17 6 0.03 0.07 -0.02 -0.03 0.16 -0.08 0.02 -0.07 0.03 18 1 0.03 0.20 -0.07 0.04 0.26 -0.15 -0.02 -0.10 0.06 19 1 0.16 -0.01 0.07 0.21 0.00 -0.02 -0.09 0.01 0.02 20 1 0.04 0.17 -0.05 -0.04 0.42 -0.22 0.04 -0.19 0.11 21 1 -0.05 0.04 -0.04 -0.08 0.06 0.07 0.11 -0.12 -0.14 22 1 -0.17 0.08 0.02 -0.11 -0.01 -0.08 0.08 -0.08 -0.00 23 1 0.06 -0.11 0.08 0.06 -0.17 0.14 0.12 -0.25 0.26 24 1 -0.05 -0.12 -0.14 -0.00 -0.05 0.17 0.14 -0.36 0.28 25 1 0.16 -0.02 -0.11 -0.01 0.12 0.12 0.01 -0.01 -0.00 26 1 0.38 0.13 0.03 -0.20 -0.06 -0.00 0.04 0.04 0.01 27 1 0.34 0.13 0.03 -0.24 -0.09 -0.00 0.01 0.00 -0.02 19 20 21 A A A Frequencies -- 573.5667 598.5672 615.8838 Red. masses -- 1.9980 3.4141 1.7504 Frc consts -- 0.3873 0.7207 0.3912 IR Inten -- 14.4729 29.6557 12.4651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 2 8 -0.03 0.02 0.04 0.15 -0.07 -0.14 -0.03 0.01 0.03 3 6 -0.03 -0.01 -0.02 0.10 0.05 0.01 -0.02 0.00 -0.00 4 6 0.01 -0.01 -0.01 -0.06 -0.01 0.02 0.02 -0.00 0.01 5 6 0.02 0.04 0.03 -0.11 -0.09 -0.07 0.02 0.02 -0.01 6 6 0.03 0.03 0.01 -0.15 -0.04 -0.01 0.02 0.01 -0.01 7 6 0.00 0.01 0.02 -0.06 -0.00 0.02 0.01 -0.00 -0.01 8 6 -0.01 -0.03 -0.03 -0.03 0.10 0.12 0.01 -0.02 -0.01 9 1 -0.03 -0.06 -0.02 -0.06 0.06 0.13 0.03 -0.03 0.01 10 1 -0.05 0.02 0.07 0.07 -0.05 -0.07 -0.00 -0.01 0.01 11 6 0.02 -0.02 -0.08 -0.07 0.05 0.04 0.01 -0.03 0.04 12 8 -0.03 -0.04 0.02 0.09 0.05 -0.01 -0.01 0.01 -0.02 13 1 -0.03 0.01 -0.02 0.08 -0.10 0.02 -0.03 0.02 0.09 14 6 0.05 -0.06 -0.14 0.06 -0.01 -0.08 -0.01 -0.04 0.01 15 6 -0.03 0.07 0.18 0.06 -0.01 0.01 0.03 -0.06 -0.18 16 8 0.01 -0.01 -0.04 -0.05 0.06 -0.02 0.00 0.02 0.10 17 6 0.01 -0.02 0.01 0.06 -0.09 0.05 -0.03 0.04 -0.05 18 1 0.19 -0.32 0.05 0.07 -0.19 0.09 -0.17 0.26 -0.07 19 1 0.05 -0.08 -0.19 -0.02 -0.05 -0.02 -0.05 0.07 0.05 20 1 -0.11 0.17 -0.23 0.05 -0.16 0.06 0.06 -0.08 0.14 21 1 -0.17 0.29 0.68 -0.11 0.26 0.57 -0.18 0.28 0.81 22 1 -0.03 0.06 -0.09 -0.12 0.10 0.04 0.05 -0.05 0.05 23 1 0.04 0.04 0.05 -0.11 -0.10 -0.06 0.03 -0.01 0.01 24 1 0.08 -0.05 -0.03 -0.23 0.03 0.16 0.06 -0.05 0.02 25 1 -0.01 -0.05 -0.04 0.11 0.19 0.17 -0.02 -0.04 -0.03 26 1 0.06 0.02 0.00 -0.16 -0.04 0.01 0.02 0.01 -0.00 27 1 0.06 0.02 -0.00 -0.16 -0.05 0.01 0.03 0.01 -0.01 22 23 24 A A A Frequencies -- 650.5055 703.2166 737.8035 Red. masses -- 6.9246 4.2977 3.6704 Frc consts -- 1.7264 1.2522 1.1772 IR Inten -- 0.4950 7.6064 8.7748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.00 0.00 0.00 -0.04 -0.02 -0.01 2 8 0.03 -0.03 -0.05 -0.03 0.02 0.02 -0.06 0.01 0.07 3 6 0.01 -0.07 -0.08 0.02 -0.09 0.08 -0.04 0.17 -0.15 4 6 -0.30 -0.15 -0.07 0.05 0.07 -0.05 0.08 -0.10 0.05 5 6 -0.27 0.10 0.23 0.09 -0.06 0.06 0.03 0.04 -0.11 6 6 -0.01 0.07 0.09 -0.02 0.08 -0.06 0.02 -0.17 0.15 7 6 0.31 0.17 0.10 0.00 -0.07 0.08 0.02 0.09 -0.08 8 6 0.25 -0.08 -0.19 -0.04 0.05 -0.04 0.08 -0.08 0.07 9 1 0.11 -0.12 -0.23 -0.12 0.26 -0.22 0.16 -0.22 0.21 10 1 0.26 0.20 0.12 -0.02 -0.05 0.07 0.03 0.26 -0.30 11 6 -0.03 0.01 -0.03 -0.08 0.07 -0.23 -0.11 0.06 -0.00 12 8 0.02 0.02 0.02 -0.03 -0.17 0.05 0.02 -0.06 0.01 13 1 0.02 -0.04 0.04 -0.04 -0.22 0.11 0.01 -0.17 0.01 14 6 -0.01 0.05 0.03 -0.07 0.23 0.06 -0.03 0.14 -0.01 15 6 0.03 -0.02 -0.04 0.05 -0.03 -0.09 0.00 -0.00 -0.02 16 8 -0.02 0.02 0.01 -0.04 0.06 0.01 -0.02 0.02 -0.01 17 6 0.03 -0.04 0.02 0.12 -0.14 0.07 0.06 -0.07 0.04 18 1 -0.02 0.00 0.02 0.02 -0.05 0.08 0.04 -0.04 0.04 19 1 0.01 -0.02 0.04 0.10 -0.12 0.13 0.09 -0.09 0.07 20 1 0.06 -0.10 0.09 0.18 -0.25 0.21 0.07 -0.07 0.06 21 1 -0.03 0.07 0.06 -0.12 0.27 0.09 -0.06 0.16 -0.01 22 1 -0.03 0.03 -0.03 -0.08 0.04 -0.24 -0.29 0.07 -0.02 23 1 -0.18 0.16 0.23 0.10 -0.02 0.04 0.01 0.34 -0.34 24 1 -0.22 -0.15 -0.15 0.01 0.28 -0.26 0.11 -0.17 0.10 25 1 0.00 0.01 0.01 -0.03 -0.03 -0.04 -0.08 -0.09 -0.08 26 1 -0.07 -0.05 -0.03 0.03 -0.00 -0.00 0.04 0.00 -0.01 27 1 -0.07 -0.05 -0.03 0.03 0.02 0.01 0.01 -0.01 -0.02 25 26 27 A A A Frequencies -- 764.0877 800.3212 836.0904 Red. masses -- 4.2662 1.3438 2.1006 Frc consts -- 1.4675 0.5071 0.8652 IR Inten -- 5.1309 11.9540 28.0678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.03 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 2 8 -0.14 0.07 0.10 -0.01 -0.00 0.01 -0.03 0.00 0.04 3 6 0.07 -0.08 0.08 -0.00 0.03 -0.03 0.01 0.08 -0.08 4 6 0.04 -0.00 -0.15 0.03 -0.10 0.07 -0.02 -0.09 -0.04 5 6 0.08 -0.11 -0.13 0.02 -0.06 0.03 0.01 -0.07 -0.05 6 6 -0.13 0.08 -0.04 -0.02 0.04 -0.04 -0.04 0.05 -0.05 7 6 0.13 0.04 0.05 0.00 0.02 -0.00 0.03 0.02 0.13 8 6 0.11 0.08 -0.03 -0.01 0.05 -0.03 0.01 -0.03 0.16 9 1 0.12 0.09 -0.04 0.07 -0.23 0.21 -0.29 0.54 -0.41 10 1 0.34 -0.18 0.07 0.07 -0.16 0.15 -0.03 0.39 -0.26 11 6 -0.19 0.03 0.20 -0.01 -0.00 0.01 0.06 -0.02 -0.07 12 8 0.03 0.04 -0.02 0.00 0.01 -0.00 -0.00 0.02 0.00 13 1 0.06 -0.08 -0.24 0.01 0.01 -0.04 -0.02 0.05 0.12 14 6 -0.00 -0.07 -0.07 0.00 -0.04 0.00 0.01 -0.06 0.04 15 6 -0.00 0.04 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 17 6 0.03 -0.03 0.03 -0.00 0.00 -0.00 -0.01 0.03 -0.02 18 1 0.06 -0.10 0.04 -0.00 -0.01 0.00 -0.02 0.00 -0.00 19 1 0.00 -0.02 -0.00 -0.02 0.02 -0.01 -0.06 0.06 -0.04 20 1 0.00 -0.04 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 21 1 0.07 -0.09 0.01 0.01 -0.04 0.02 0.02 -0.07 0.01 22 1 -0.29 0.03 0.19 0.02 -0.01 0.02 0.18 -0.01 -0.05 23 1 0.33 -0.29 0.11 -0.08 0.29 -0.26 0.06 0.06 -0.12 24 1 0.05 -0.13 -0.01 -0.19 0.59 -0.52 -0.11 0.05 -0.13 25 1 -0.16 -0.21 -0.16 -0.02 0.01 -0.03 -0.05 -0.05 -0.06 26 1 0.04 -0.02 -0.03 0.01 -0.01 -0.00 0.02 -0.01 -0.01 27 1 0.05 -0.01 -0.04 0.00 -0.00 0.01 0.02 -0.00 -0.01 28 29 30 A A A Frequencies -- 850.1706 905.3727 922.9464 Red. masses -- 2.8100 1.1518 1.6761 Frc consts -- 1.1966 0.5563 0.8412 IR Inten -- 49.8764 52.5996 1.4518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.04 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.06 -0.07 0.04 -0.00 0.00 -0.00 0.00 -0.02 0.01 4 6 -0.05 -0.07 -0.11 0.02 0.00 0.02 -0.01 0.07 -0.05 5 6 0.00 -0.05 -0.10 -0.00 0.02 0.00 0.03 -0.09 0.08 6 6 0.01 -0.08 0.06 -0.02 0.02 -0.01 -0.01 0.01 -0.01 7 6 0.00 0.14 0.07 0.00 -0.02 -0.01 0.00 -0.01 0.01 8 6 -0.06 0.17 0.05 0.02 -0.02 -0.02 -0.01 0.02 -0.03 9 1 -0.04 -0.44 0.51 0.04 0.04 -0.05 0.05 -0.15 0.12 10 1 0.15 -0.14 0.26 0.01 -0.02 -0.02 -0.03 0.10 -0.09 11 6 0.14 -0.03 -0.11 -0.02 0.01 0.05 -0.05 -0.00 -0.06 12 8 -0.01 -0.00 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.00 13 1 -0.06 0.04 0.34 -0.18 -0.12 0.95 -0.04 -0.01 0.26 14 6 0.04 0.06 0.03 0.03 0.02 -0.02 -0.07 -0.11 0.04 15 6 0.02 -0.04 0.01 0.01 -0.01 0.02 -0.01 0.03 -0.02 16 8 -0.04 -0.03 -0.00 -0.00 -0.01 -0.03 0.05 0.04 -0.01 17 6 -0.03 0.04 -0.02 -0.01 0.02 0.00 0.03 -0.01 0.01 18 1 -0.03 0.06 -0.03 0.02 -0.01 -0.00 0.02 -0.10 0.05 19 1 -0.02 0.03 -0.03 -0.01 0.01 -0.02 -0.05 0.04 -0.03 20 1 -0.03 0.06 -0.03 -0.03 0.04 -0.04 0.01 -0.09 0.03 21 1 -0.01 0.08 -0.03 0.03 0.01 -0.04 -0.02 -0.15 0.02 22 1 0.17 -0.00 -0.11 -0.06 -0.03 0.05 0.00 0.04 -0.05 23 1 0.11 -0.06 -0.04 0.03 -0.06 0.08 -0.17 0.55 -0.46 24 1 -0.07 -0.22 0.09 0.00 0.08 -0.06 0.13 -0.34 0.30 25 1 -0.06 -0.08 -0.05 0.00 0.01 0.00 0.00 -0.01 0.01 26 1 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 27 1 0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 942.1272 970.3949 980.5856 Red. masses -- 2.8825 2.0033 1.3911 Frc consts -- 1.5074 1.1115 0.7881 IR Inten -- 4.9857 18.9398 2.3499 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 4 6 -0.03 0.04 -0.04 0.03 0.02 0.02 -0.01 -0.01 0.00 5 6 0.03 -0.10 0.08 -0.00 0.02 -0.01 -0.00 0.01 -0.01 6 6 -0.02 0.08 -0.06 -0.03 -0.01 0.02 -0.01 0.03 -0.03 7 6 0.00 -0.01 -0.02 0.01 -0.03 0.01 0.03 -0.10 0.09 8 6 0.02 -0.02 0.01 0.01 -0.00 -0.04 -0.02 0.07 -0.05 9 1 0.00 0.12 -0.10 0.06 -0.10 0.06 0.11 -0.34 0.31 10 1 0.03 -0.08 0.04 -0.03 0.12 -0.14 -0.17 0.59 -0.56 11 6 0.05 0.05 0.14 -0.09 0.04 -0.08 0.02 0.01 0.04 12 8 -0.04 -0.10 -0.02 0.01 0.01 0.02 -0.01 -0.02 -0.01 13 1 0.01 -0.04 -0.20 0.01 -0.12 -0.10 0.00 0.01 -0.05 14 6 0.16 0.16 -0.07 0.05 -0.02 0.05 0.02 0.02 -0.02 15 6 0.05 -0.08 0.06 0.10 -0.07 0.05 -0.01 -0.00 0.00 16 8 -0.09 -0.08 0.01 -0.05 -0.09 0.03 -0.00 0.01 -0.00 17 6 -0.05 0.05 -0.04 0.06 0.15 -0.05 -0.02 -0.02 0.00 18 1 -0.06 0.16 -0.08 -0.06 -0.22 0.14 -0.00 0.07 -0.04 19 1 -0.01 0.03 -0.00 -0.51 0.49 -0.35 0.09 -0.08 0.07 20 1 -0.04 0.13 -0.05 -0.02 -0.26 0.05 -0.00 0.07 -0.01 21 1 0.06 0.23 -0.02 0.02 -0.02 0.01 0.02 0.02 -0.00 22 1 -0.00 -0.11 0.13 -0.18 0.11 -0.09 0.05 -0.04 0.04 23 1 -0.17 0.53 -0.46 0.04 -0.08 0.09 0.02 -0.08 0.07 24 1 0.04 -0.24 0.21 0.03 0.05 -0.02 -0.02 0.03 -0.03 25 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1024.0211 1032.6880 1041.1130 Red. masses -- 2.5472 2.3978 1.6387 Frc consts -- 1.5737 1.5066 1.0465 IR Inten -- 28.2691 5.9600 0.6625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.01 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 6 0.07 0.09 0.07 -0.01 -0.10 -0.11 0.00 -0.01 -0.01 5 6 -0.00 -0.04 -0.04 -0.00 0.11 0.13 -0.00 0.01 0.01 6 6 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 7 6 0.02 0.05 0.06 -0.05 -0.11 -0.11 -0.01 -0.01 -0.01 8 6 0.00 -0.07 -0.08 0.00 0.10 0.11 0.00 0.01 0.01 9 1 -0.17 -0.16 -0.11 0.31 0.25 0.16 0.03 0.02 0.01 10 1 -0.03 0.08 0.09 0.18 -0.21 -0.28 0.02 -0.03 -0.01 11 6 -0.11 -0.09 -0.12 -0.07 -0.04 -0.06 -0.02 -0.00 -0.03 12 8 0.04 0.10 0.04 0.02 0.05 0.02 0.01 0.01 0.01 13 1 0.03 -0.10 -0.03 0.02 -0.06 -0.04 -0.00 -0.02 0.04 14 6 0.13 0.02 0.06 0.06 0.00 0.04 0.03 -0.02 -0.01 15 6 0.06 -0.03 0.00 0.04 -0.02 -0.02 -0.03 0.06 0.15 16 8 -0.05 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.02 17 6 -0.12 -0.03 0.00 -0.06 -0.00 0.02 0.02 -0.06 -0.14 18 1 0.03 0.23 -0.16 0.07 0.04 -0.05 -0.44 0.50 -0.14 19 1 0.29 -0.27 0.15 0.13 -0.13 0.02 -0.04 0.08 0.30 20 1 -0.09 0.35 -0.15 -0.09 0.20 -0.12 0.34 -0.28 0.41 21 1 0.48 -0.14 0.17 0.24 -0.09 0.09 0.06 -0.01 0.08 22 1 -0.13 -0.01 -0.11 -0.13 0.02 -0.06 -0.02 0.00 -0.03 23 1 -0.11 -0.07 -0.07 0.25 0.22 0.17 0.03 0.01 0.03 24 1 0.00 0.11 0.13 0.25 -0.18 -0.30 0.03 -0.01 -0.03 25 1 0.00 -0.00 -0.00 -0.03 -0.03 -0.02 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 1071.4232 1087.4389 1121.6432 Red. masses -- 6.3863 4.5988 1.3890 Frc consts -- 4.3194 3.2041 1.0296 IR Inten -- 57.7012 7.9770 8.7783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.26 -0.20 0.01 0.00 -0.00 0.02 -0.01 -0.01 2 8 0.21 0.24 0.20 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 3 6 0.26 0.04 -0.04 -0.00 0.01 0.02 -0.02 0.02 0.03 4 6 0.01 0.02 0.02 -0.06 -0.03 -0.01 -0.08 -0.03 -0.00 5 6 -0.06 0.05 0.07 0.01 -0.01 -0.05 0.07 -0.02 -0.05 6 6 -0.02 0.00 0.02 0.06 -0.01 0.05 0.01 0.03 0.02 7 6 -0.14 -0.08 -0.04 -0.02 0.00 -0.02 -0.06 -0.01 0.01 8 6 0.01 -0.04 -0.05 0.03 -0.00 -0.01 0.06 -0.01 -0.03 9 1 -0.22 -0.17 -0.10 0.22 0.10 0.01 0.54 0.21 0.05 10 1 -0.33 -0.01 0.08 -0.18 -0.02 0.20 -0.45 0.15 0.28 11 6 0.04 0.01 -0.01 -0.01 0.40 -0.05 -0.01 -0.07 -0.02 12 8 -0.00 -0.01 0.00 -0.08 -0.14 -0.05 0.01 0.02 0.01 13 1 0.01 0.04 -0.02 -0.03 -0.15 -0.09 0.00 0.03 0.02 14 6 -0.01 -0.01 0.00 0.06 -0.21 0.14 -0.00 0.03 -0.01 15 6 -0.01 -0.00 -0.00 0.07 -0.10 0.04 -0.01 0.02 -0.01 16 8 0.01 0.01 -0.00 0.05 0.08 -0.02 -0.01 -0.02 0.00 17 6 0.00 -0.00 0.00 -0.12 -0.01 -0.02 0.01 -0.00 0.00 18 1 0.00 -0.00 0.00 -0.01 0.23 -0.15 0.00 -0.02 0.02 19 1 0.00 -0.00 0.00 0.18 -0.18 0.10 -0.01 0.01 -0.01 20 1 0.00 -0.01 0.00 -0.08 0.29 -0.11 0.01 -0.03 0.01 21 1 -0.06 0.01 -0.02 0.03 -0.21 0.12 0.07 -0.01 0.02 22 1 0.05 -0.01 -0.01 -0.10 0.35 -0.06 -0.06 -0.05 -0.02 23 1 -0.08 0.04 0.08 0.10 -0.07 0.02 0.36 0.11 -0.01 24 1 -0.17 0.08 0.16 -0.22 0.02 0.10 -0.34 0.05 0.18 25 1 -0.21 -0.19 -0.14 0.03 0.03 0.03 0.05 0.06 0.05 26 1 -0.18 -0.17 -0.15 -0.03 -0.01 -0.00 -0.05 -0.01 -0.01 27 1 -0.18 -0.20 -0.13 -0.03 -0.01 0.00 -0.04 -0.02 0.01 40 41 42 A A A Frequencies -- 1171.4321 1184.4674 1190.0279 Red. masses -- 1.2767 1.3145 1.5332 Frc consts -- 1.0323 1.0866 1.2792 IR Inten -- 0.9193 20.3716 69.4067 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.09 0.02 0.01 0.01 0.02 -0.01 -0.01 2 8 -0.01 0.05 -0.04 -0.03 -0.01 -0.00 -0.01 0.00 0.01 3 6 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.01 0.01 4 6 0.00 -0.00 0.00 -0.02 0.02 0.03 -0.06 -0.01 0.01 5 6 -0.00 -0.00 -0.00 0.04 0.02 0.01 0.04 0.01 0.00 6 6 0.00 0.00 -0.00 -0.09 0.00 0.03 0.08 0.01 -0.01 7 6 0.00 -0.00 0.00 0.00 -0.03 -0.03 0.03 -0.02 -0.03 8 6 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.04 -0.00 0.01 9 1 0.00 0.01 -0.00 -0.22 -0.13 -0.07 -0.35 -0.15 -0.04 10 1 -0.00 0.00 0.00 0.31 -0.14 -0.26 0.18 -0.07 -0.13 11 6 -0.00 0.00 -0.00 0.04 -0.03 -0.02 -0.00 0.04 0.02 12 8 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 13 1 -0.00 -0.00 -0.00 0.01 0.03 -0.03 -0.02 0.04 0.03 14 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 15 6 0.00 -0.00 0.00 0.03 -0.05 0.03 -0.06 0.10 -0.06 16 8 0.00 0.00 -0.00 0.02 0.04 -0.01 -0.04 -0.07 0.02 17 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 18 1 -0.00 0.00 -0.00 -0.01 0.06 -0.03 0.01 -0.10 0.06 19 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 20 1 0.00 0.00 -0.00 -0.01 0.06 -0.02 0.02 -0.12 0.04 21 1 -0.00 0.00 -0.00 -0.32 0.12 -0.13 0.61 -0.24 0.25 22 1 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.05 0.21 -0.00 23 1 -0.00 -0.00 -0.00 0.54 0.25 0.09 0.19 0.08 0.02 24 1 -0.00 0.01 -0.01 -0.34 0.13 0.27 -0.29 0.06 0.17 25 1 -0.07 0.20 -0.18 0.02 0.01 0.00 0.06 0.06 0.05 26 1 0.32 0.55 0.22 -0.02 0.00 0.00 -0.07 -0.01 -0.01 27 1 -0.40 -0.28 -0.45 -0.02 -0.01 0.01 -0.07 -0.03 0.01 43 44 45 A A A Frequencies -- 1199.8550 1219.8041 1245.0283 Red. masses -- 1.5931 2.6236 3.3225 Frc consts -- 1.3513 2.3000 3.0344 IR Inten -- 49.7405 34.6030 257.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.11 -0.01 0.00 0.01 0.14 0.04 0.00 2 8 0.02 0.05 0.05 0.00 -0.00 -0.00 -0.21 -0.04 0.03 3 6 -0.12 0.01 0.05 0.03 0.00 -0.01 0.26 0.08 -0.00 4 6 -0.01 -0.02 -0.01 -0.09 -0.05 -0.02 0.10 -0.04 -0.08 5 6 0.02 -0.02 -0.03 0.05 0.01 -0.01 -0.11 -0.01 0.03 6 6 0.01 0.01 0.00 0.26 0.04 -0.07 -0.01 0.08 0.06 7 6 0.04 0.02 0.01 0.04 -0.02 -0.03 -0.02 -0.07 -0.06 8 6 -0.03 -0.01 0.00 -0.06 0.04 0.06 0.01 -0.02 -0.02 9 1 -0.03 -0.00 0.01 -0.39 -0.12 0.01 -0.05 -0.06 -0.05 10 1 0.13 -0.01 -0.06 -0.12 0.06 0.08 -0.29 0.05 0.11 11 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.02 0.07 -0.04 -0.01 12 8 0.00 0.01 0.00 0.01 0.05 0.02 0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 -0.01 -0.21 0.03 0.00 0.15 0.02 14 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.02 15 6 0.01 -0.02 0.01 0.06 -0.07 0.04 0.01 0.02 -0.00 16 8 0.01 0.01 -0.00 0.02 0.04 -0.01 -0.01 -0.01 0.00 17 6 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 18 1 -0.00 0.02 -0.01 -0.01 0.08 -0.04 -0.01 0.02 -0.01 19 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 20 1 -0.00 0.02 -0.01 -0.01 0.08 -0.03 0.01 0.01 0.00 21 1 -0.11 0.04 -0.05 -0.34 0.14 -0.15 -0.07 0.02 -0.02 22 1 -0.03 -0.04 0.00 -0.41 -0.27 0.03 -0.40 0.18 -0.07 23 1 0.04 -0.01 -0.03 -0.19 -0.11 -0.05 -0.33 -0.09 -0.01 24 1 0.19 -0.09 -0.17 -0.34 0.03 0.16 -0.08 0.03 0.06 25 1 0.38 0.47 0.38 -0.05 -0.06 -0.05 0.20 0.19 0.14 26 1 -0.39 -0.05 -0.05 0.03 0.00 0.00 -0.34 -0.06 0.00 27 1 -0.35 -0.18 0.05 0.03 0.01 -0.01 -0.33 -0.12 0.05 46 47 48 A A A Frequencies -- 1262.5960 1305.7876 1328.1874 Red. masses -- 1.3577 1.5887 1.8823 Frc consts -- 1.2752 1.5960 1.9564 IR Inten -- 6.0749 41.2528 18.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.00 0.02 0.00 -0.00 -0.04 0.00 0.02 2 8 -0.06 -0.01 0.01 -0.03 -0.00 0.01 0.04 -0.02 -0.03 3 6 0.06 0.00 -0.02 0.03 -0.02 -0.04 -0.01 0.13 0.15 4 6 0.01 0.00 -0.00 -0.03 0.02 0.03 0.02 -0.02 -0.03 5 6 -0.01 0.03 0.03 0.03 0.04 0.04 -0.10 -0.06 -0.03 6 6 -0.00 -0.06 -0.02 -0.00 -0.10 -0.11 -0.00 0.01 0.01 7 6 -0.01 0.00 -0.00 -0.02 0.02 0.03 0.10 -0.03 -0.07 8 6 0.02 0.01 0.00 0.05 0.04 0.02 -0.04 -0.02 -0.01 9 1 -0.09 -0.05 -0.02 -0.20 -0.08 -0.02 -0.36 -0.17 -0.07 10 1 -0.13 0.03 0.11 -0.25 0.10 0.20 -0.37 0.15 0.27 11 6 -0.08 0.07 -0.02 -0.05 -0.06 0.05 0.01 0.00 -0.00 12 8 -0.00 0.02 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 13 1 0.01 -0.21 -0.02 -0.02 -0.11 -0.02 -0.00 0.02 0.01 14 6 0.02 0.00 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 15 6 -0.03 -0.02 -0.00 0.04 -0.01 0.02 -0.00 0.00 0.00 16 8 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 17 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 18 1 0.01 -0.05 0.03 -0.01 0.07 -0.03 -0.00 -0.00 0.00 19 1 -0.01 0.01 -0.02 -0.03 0.01 -0.01 0.00 -0.00 0.00 20 1 -0.01 -0.04 -0.00 -0.00 0.07 -0.03 0.00 -0.00 0.00 21 1 0.12 -0.03 0.04 -0.07 0.03 -0.05 -0.01 0.00 -0.01 22 1 0.64 -0.62 0.12 0.29 0.76 -0.02 -0.04 -0.04 -0.01 23 1 0.10 0.06 0.06 0.17 0.12 0.06 0.51 0.21 0.06 24 1 -0.00 0.01 0.01 0.14 -0.03 -0.09 0.31 -0.12 -0.25 25 1 0.06 0.06 0.04 0.05 0.05 0.04 -0.07 -0.06 -0.04 26 1 -0.10 -0.01 0.00 -0.06 -0.01 -0.00 0.12 0.01 0.01 27 1 -0.09 -0.03 0.02 -0.05 -0.02 0.01 0.11 0.05 -0.03 49 50 51 A A A Frequencies -- 1361.5132 1367.5311 1416.7904 Red. masses -- 1.6048 1.3589 3.1150 Frc consts -- 1.7527 1.4973 3.6839 IR Inten -- 13.7608 31.7381 193.4269 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 8 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 4 6 0.06 -0.03 -0.06 -0.03 0.01 0.03 0.01 0.00 -0.00 5 6 -0.04 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 6 6 0.04 0.07 0.08 -0.02 -0.03 -0.03 0.01 -0.01 0.01 7 6 0.05 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.00 8 6 -0.10 -0.04 -0.01 0.05 0.02 0.00 -0.01 -0.00 0.00 9 1 0.22 0.11 0.04 -0.10 -0.05 -0.02 0.03 0.02 0.01 10 1 0.12 -0.04 -0.07 -0.05 0.01 0.02 0.02 -0.00 -0.00 11 6 -0.06 -0.04 0.01 0.04 0.03 -0.01 -0.08 0.04 -0.02 12 8 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.02 -0.02 0.00 13 1 -0.02 -0.11 -0.02 0.01 0.10 0.01 -0.04 0.08 0.02 14 6 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.12 -0.09 0.07 15 6 0.02 -0.02 0.01 -0.02 0.03 -0.02 0.09 0.30 -0.10 16 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.09 -0.15 0.04 17 6 0.04 -0.06 0.03 0.08 -0.10 0.06 -0.03 -0.05 0.01 18 1 -0.14 0.29 -0.03 -0.25 0.45 -0.03 0.17 0.07 -0.10 19 1 -0.26 0.14 -0.13 -0.41 0.21 -0.20 0.01 -0.06 0.03 20 1 -0.08 0.21 -0.23 -0.15 0.30 -0.39 0.11 0.15 0.09 21 1 0.04 -0.02 0.00 0.04 -0.03 0.03 -0.70 0.26 -0.30 22 1 0.57 0.34 0.02 -0.27 -0.23 -0.00 0.22 -0.09 0.02 23 1 -0.10 -0.04 -0.02 0.04 0.01 0.01 0.02 0.00 0.02 24 1 -0.23 0.06 0.16 0.11 -0.03 -0.08 -0.02 0.01 0.02 25 1 -0.03 -0.04 -0.03 0.01 0.02 0.02 -0.00 -0.00 -0.00 26 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1441.6430 1463.8308 1471.5526 Red. masses -- 2.8105 1.0486 1.1719 Frc consts -- 3.4415 1.3239 1.4952 IR Inten -- 4.1797 3.1911 10.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.07 -0.06 -0.04 2 8 0.01 0.03 0.03 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 3 6 -0.04 -0.11 -0.11 0.00 0.00 -0.00 0.01 -0.00 -0.01 4 6 0.16 0.03 -0.02 -0.00 0.00 0.00 0.03 -0.01 -0.02 5 6 -0.14 0.01 0.06 0.00 -0.00 -0.00 -0.00 0.01 0.01 6 6 -0.01 -0.11 -0.13 -0.00 0.00 -0.00 -0.01 -0.00 0.00 7 6 0.15 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 -0.16 0.01 0.06 0.00 -0.00 -0.00 0.02 0.01 0.01 9 1 0.30 0.23 0.15 0.00 -0.00 -0.00 -0.07 -0.03 -0.01 10 1 -0.16 0.18 0.24 0.00 -0.00 -0.00 -0.06 0.01 0.03 11 6 0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 14 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.00 16 8 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.01 0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 -0.00 18 1 -0.06 -0.01 0.03 -0.13 -0.41 0.18 -0.01 -0.00 0.00 19 1 0.01 -0.00 0.01 -0.20 0.27 0.64 0.00 -0.00 0.00 20 1 -0.03 -0.03 -0.04 0.14 0.47 -0.07 -0.00 -0.00 -0.00 21 1 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 22 1 -0.37 -0.10 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 23 1 0.32 0.23 0.15 -0.00 -0.00 -0.00 -0.07 -0.02 0.01 24 1 -0.27 0.18 0.31 0.00 -0.00 -0.00 -0.12 0.04 0.09 25 1 0.00 -0.03 -0.04 -0.00 -0.00 -0.00 0.21 0.42 0.38 26 1 -0.09 0.05 0.01 -0.00 -0.00 -0.00 0.38 0.38 0.04 27 1 -0.07 -0.03 0.08 -0.00 -0.00 -0.00 0.47 0.15 0.24 55 56 57 A A A Frequencies -- 1474.1370 1487.1887 1507.5626 Red. masses -- 1.1340 1.0468 1.0556 Frc consts -- 1.4519 1.3641 1.4135 IR Inten -- 28.9296 6.0818 37.5918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.04 0.04 0.03 -0.02 -0.04 2 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 3 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 6 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 7 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 9 1 0.00 0.01 0.01 0.00 -0.00 0.00 -0.05 -0.02 -0.01 10 1 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 -0.00 0.01 11 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.01 0.09 0.01 0.00 0.00 0.00 0.00 0.02 0.00 14 6 -0.07 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.04 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.05 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.58 0.08 -0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.29 0.13 -0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.37 0.31 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.14 -0.08 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.03 -0.08 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 23 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 24 1 -0.01 0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.02 25 1 0.00 0.00 0.00 -0.17 0.52 -0.47 -0.12 -0.25 -0.24 26 1 -0.00 0.01 0.00 -0.48 -0.01 0.06 -0.30 0.56 0.15 27 1 0.00 0.00 0.01 0.45 0.11 -0.16 -0.11 0.01 0.64 58 59 60 A A A Frequencies -- 1534.6481 1550.1855 1594.5326 Red. masses -- 2.1847 1.7231 2.3488 Frc consts -- 3.0315 2.4397 3.5185 IR Inten -- 106.3451 196.0131 355.0263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 3 6 0.15 0.03 -0.02 0.04 -0.01 -0.03 0.02 -0.00 -0.01 4 6 -0.07 0.04 0.08 -0.03 0.02 0.03 -0.01 0.01 0.01 5 6 -0.09 -0.06 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 6 6 0.13 0.00 -0.05 0.04 -0.01 -0.00 0.02 0.00 -0.01 7 6 -0.07 0.06 0.09 0.00 0.01 0.01 0.01 0.00 -0.00 8 6 -0.10 -0.08 -0.05 -0.03 -0.01 -0.00 -0.02 -0.00 0.00 9 1 0.37 0.13 0.01 0.09 0.04 0.02 0.02 0.01 0.01 10 1 0.34 -0.09 -0.20 0.05 -0.01 -0.03 0.00 -0.00 0.00 11 6 0.01 -0.01 0.01 -0.06 0.02 0.00 -0.11 -0.01 -0.02 12 8 -0.02 0.02 -0.00 0.04 -0.05 0.00 0.04 -0.04 -0.00 13 1 -0.03 -0.35 -0.03 0.05 0.85 0.09 0.11 0.83 0.10 14 6 0.02 0.00 0.01 -0.12 0.01 -0.04 0.19 0.00 0.06 15 6 -0.04 0.00 -0.01 0.16 -0.00 0.05 -0.22 -0.09 -0.03 16 8 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.03 0.04 -0.01 17 6 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.00 0.01 18 1 0.05 -0.00 -0.02 -0.18 0.02 0.06 0.16 -0.05 -0.03 19 1 -0.04 0.02 -0.02 0.15 -0.08 0.08 -0.16 0.10 -0.08 20 1 0.04 0.02 0.04 -0.13 -0.05 -0.13 0.11 0.02 0.12 21 1 -0.01 0.02 -0.01 0.10 -0.10 0.06 -0.12 0.14 -0.08 22 1 -0.11 0.03 -0.00 0.10 -0.13 0.02 0.09 0.15 -0.01 23 1 0.37 0.14 0.02 0.11 0.03 0.01 0.03 0.01 0.00 24 1 0.35 -0.08 -0.22 0.10 -0.02 -0.06 0.03 -0.01 -0.02 25 1 0.03 0.08 0.07 0.01 0.03 0.03 0.01 0.01 0.01 26 1 0.07 0.17 0.03 0.02 0.03 0.00 0.01 -0.00 -0.00 27 1 0.11 0.04 0.15 0.03 0.01 0.03 0.01 0.00 -0.00 61 62 63 A A A Frequencies -- 1616.2655 1640.8024 2810.8894 Red. masses -- 6.3305 5.7091 1.0786 Frc consts -- 9.7435 9.0558 5.0212 IR Inten -- 14.9031 27.7325 172.3844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 2 8 0.02 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 0.25 0.28 0.18 0.05 -0.01 -0.00 0.00 0.00 4 6 0.10 -0.15 -0.20 -0.23 0.00 0.09 0.00 0.00 0.00 5 6 0.10 0.14 0.13 0.30 0.10 0.01 -0.00 0.00 0.00 6 6 -0.02 -0.23 -0.25 -0.22 -0.05 0.01 0.00 -0.00 -0.00 7 6 -0.12 0.13 0.19 0.26 -0.01 -0.11 -0.00 0.00 0.00 8 6 -0.05 -0.13 -0.13 -0.30 -0.09 -0.00 -0.00 -0.00 -0.00 9 1 0.18 -0.04 -0.11 0.31 0.19 0.10 0.00 0.00 0.00 10 1 0.30 -0.02 -0.11 -0.20 0.17 0.25 0.00 0.00 0.00 11 6 -0.01 0.03 0.02 0.03 0.01 -0.01 0.01 -0.01 -0.08 12 8 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 13 1 0.04 0.26 0.03 -0.00 -0.08 -0.01 -0.03 -0.00 -0.01 14 6 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 15 6 0.02 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 22 1 -0.20 -0.06 0.01 -0.00 -0.03 -0.00 -0.08 0.11 0.99 23 1 -0.29 -0.03 0.07 -0.37 -0.19 -0.09 0.01 -0.00 -0.01 24 1 -0.37 -0.01 0.12 0.18 -0.12 -0.21 0.00 0.00 -0.00 25 1 -0.05 -0.06 -0.05 0.01 0.04 0.04 -0.00 0.00 0.00 26 1 -0.00 0.00 0.01 0.05 0.07 0.01 -0.00 0.00 -0.00 27 1 -0.00 0.01 0.00 0.07 0.02 0.05 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 2982.7762 2993.4889 3028.8908 Red. masses -- 1.0349 1.0331 1.1049 Frc consts -- 5.4249 5.4541 5.9722 IR Inten -- 88.0289 96.4262 52.3707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.07 0.06 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.03 0.03 -0.02 0.00 0.00 -0.00 18 1 0.00 0.00 0.01 0.21 0.21 0.52 -0.00 -0.00 -0.00 19 1 -0.01 -0.01 0.00 -0.30 -0.41 0.08 -0.00 -0.00 0.00 20 1 0.01 -0.00 -0.01 0.47 -0.15 -0.36 -0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 25 1 0.25 -0.03 -0.13 -0.00 0.00 0.00 0.02 -0.02 0.01 26 1 0.06 -0.18 0.66 -0.00 0.00 -0.01 -0.04 0.16 -0.67 27 1 -0.21 0.63 -0.07 0.00 -0.01 0.00 -0.23 0.67 -0.05 67 68 69 A A A Frequencies -- 3041.2128 3062.8444 3100.4191 Red. masses -- 1.0999 1.1014 1.0974 Frc consts -- 5.9939 6.0875 6.2151 IR Inten -- 37.9050 43.4234 50.5519 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 -0.07 0.02 0.05 2 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 0.12 -0.00 0.02 -0.02 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.02 -0.03 -0.08 -0.07 -0.06 0.00 -0.00 -0.00 0.00 18 1 0.27 0.23 0.60 0.12 0.12 0.34 0.00 0.00 0.00 19 1 -0.01 -0.03 -0.01 0.49 0.68 -0.14 0.00 0.00 -0.00 20 1 -0.56 0.18 0.40 0.25 -0.10 -0.20 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 -0.03 -0.05 0.01 0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.85 -0.11 -0.43 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.17 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.18 0.03 70 71 72 A A A Frequencies -- 3117.6550 3144.4607 3160.0007 Red. masses -- 1.0728 1.0878 1.0885 Frc consts -- 6.1434 6.3369 6.4038 IR Inten -- 640.2051 22.5802 33.0746 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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.03 -0.04 -0.06 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 9 1 -0.01 0.01 0.01 -0.02 0.03 0.04 -0.05 0.07 0.10 10 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.97 -0.05 0.17 0.03 -0.00 0.01 0.07 -0.00 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.07 0.02 15 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.06 -0.09 0.02 -0.00 -0.00 0.00 0.03 0.04 -0.01 20 1 -0.03 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.04 -0.06 0.01 -0.03 -0.05 0.01 0.46 0.84 -0.23 22 1 0.00 0.02 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.01 -0.02 -0.03 -0.34 0.52 0.74 -0.02 0.02 0.03 24 1 -0.00 -0.00 -0.00 -0.12 -0.14 -0.11 -0.01 -0.02 -0.01 25 1 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3162.1356 3184.8868 3193.4839 Red. masses -- 1.0886 1.0902 1.0915 Frc consts -- 6.4133 6.5157 6.5587 IR Inten -- 10.9073 22.3341 4.8558 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 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.05 -0.05 -0.04 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -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 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.05 -0.05 -0.04 8 6 0.03 -0.05 -0.06 0.00 -0.00 -0.00 0.01 -0.01 -0.02 9 1 -0.36 0.52 0.72 -0.01 0.01 0.02 -0.09 0.12 0.17 10 1 -0.14 -0.15 -0.12 0.04 0.04 0.03 0.58 0.61 0.48 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.03 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 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 -0.06 -0.11 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.02 -0.04 -0.05 -0.08 0.12 0.16 0.00 -0.01 -0.01 24 1 0.01 0.01 0.01 0.56 0.61 0.50 -0.04 -0.05 -0.04 25 1 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.01 0.02 -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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 193.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 917.555331 6566.243958 6841.837872 X 0.999962 -0.003846 0.007786 Y 0.003657 0.999702 0.024149 Z -0.007877 -0.024119 0.999678 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09440 0.01319 0.01266 Rotational constants (GHZ): 1.96690 0.27485 0.26378 Zero-point vibrational energy 568223.6 (Joules/Mol) 135.80869 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.35 50.85 80.02 122.35 199.85 (Kelvin) 231.08 259.39 311.89 329.70 360.39 411.16 490.43 548.76 610.12 618.94 661.87 731.34 784.25 825.23 861.20 886.12 935.93 1011.77 1061.53 1099.35 1151.48 1202.95 1223.21 1302.63 1327.91 1355.51 1396.18 1410.84 1473.34 1485.81 1497.93 1541.54 1564.58 1613.79 1685.43 1704.18 1712.18 1726.32 1755.03 1791.32 1816.59 1878.74 1910.97 1958.91 1967.57 2038.45 2074.20 2106.13 2117.24 2120.95 2139.73 2169.05 2208.02 2230.37 2294.18 2325.45 2360.75 4044.24 4291.55 4306.96 4357.90 4375.63 4406.75 4460.81 4485.61 4524.18 4546.54 4549.61 4582.34 4594.71 Zero-point correction= 0.216425 (Hartree/Particle) Thermal correction to Energy= 0.230137 Thermal correction to Enthalpy= 0.231081 Thermal correction to Gibbs Free Energy= 0.174372 Sum of electronic and zero-point Energies= -652.675417 Sum of electronic and thermal Energies= -652.661705 Sum of electronic and thermal Enthalpies= -652.660760 Sum of electronic and thermal Free Energies= -652.717470 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.413 51.301 119.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.679 Rotational 0.889 2.981 32.089 Vibrational 142.636 45.340 45.586 Vibration 1 0.593 1.985 6.341 Vibration 2 0.594 1.982 5.505 Vibration 3 0.596 1.975 4.607 Vibration 4 0.601 1.960 3.771 Vibration 5 0.615 1.914 2.819 Vibration 6 0.622 1.891 2.543 Vibration 7 0.629 1.866 2.325 Vibration 8 0.646 1.815 1.986 Vibration 9 0.652 1.797 1.886 Vibration 10 0.663 1.762 1.727 Vibration 11 0.684 1.700 1.499 Vibration 12 0.720 1.594 1.208 Vibration 13 0.751 1.510 1.034 Vibration 14 0.786 1.418 0.878 Vibration 15 0.791 1.405 0.858 Vibration 16 0.818 1.339 0.766 Vibration 17 0.863 1.232 0.638 Vibration 18 0.900 1.150 0.554 Vibration 19 0.930 1.088 0.497 Vibration 20 0.957 1.035 0.452 Vibration 21 0.975 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.623084D-80 -80.205453 -184.679881 Total V=0 0.220299D+20 19.343012 44.538932 Vib (Bot) 0.257074D-94 -94.589941 -217.801389 Vib (Bot) 1 0.893435D+01 0.951063 2.189903 Vib (Bot) 2 0.585649D+01 0.767637 1.767550 Vib (Bot) 3 0.371460D+01 0.569912 1.312272 Vib (Bot) 4 0.241979D+01 0.383777 0.883679 Vib (Bot) 5 0.146430D+01 0.165629 0.381375 Vib (Bot) 6 0.125850D+01 0.099855 0.229924 Vib (Bot) 7 0.111398D+01 0.046879 0.107943 Vib (Bot) 8 0.913723D+00 -0.039186 -0.090228 Vib (Bot) 9 0.859825D+00 -0.065590 -0.151026 Vib (Bot) 10 0.779000D+00 -0.108462 -0.249744 Vib (Bot) 11 0.670719D+00 -0.173460 -0.399405 Vib (Bot) 12 0.544448D+00 -0.264043 -0.607982 Vib (Bot) 13 0.473584D+00 -0.324603 -0.747426 Vib (Bot) 14 0.412782D+00 -0.384279 -0.884835 Vib (Bot) 15 0.404972D+00 -0.392575 -0.903938 Vib (Bot) 16 0.369733D+00 -0.432112 -0.994975 Vib (Bot) 17 0.320942D+00 -0.493574 -1.136495 Vib (Bot) 18 0.289262D+00 -0.538708 -1.240421 Vib (Bot) 19 0.267384D+00 -0.572865 -1.319070 Vib (Bot) 20 0.249829D+00 -0.602357 -1.386978 Vib (Bot) 21 0.238479D+00 -0.622550 -1.433475 Vib (V=0) 0.908916D+05 4.958524 11.417423 Vib (V=0) 1 0.944833D+01 0.975355 2.245838 Vib (V=0) 2 0.637779D+01 0.804670 1.852822 Vib (V=0) 3 0.424810D+01 0.628195 1.446472 Vib (V=0) 4 0.297090D+01 0.472889 1.088866 Vib (V=0) 5 0.204731D+01 0.311183 0.716526 Vib (V=0) 6 0.185419D+01 0.268155 0.617449 Vib (V=0) 7 0.172105D+01 0.235793 0.542934 Vib (V=0) 8 0.154158D+01 0.187966 0.432808 Vib (V=0) 9 0.149464D+01 0.174535 0.401882 Vib (V=0) 10 0.142566D+01 0.154015 0.354633 Vib (V=0) 11 0.133658D+01 0.125994 0.290113 Vib (V=0) 12 0.123921D+01 0.093143 0.214470 Vib (V=0) 13 0.118868D+01 0.075065 0.172844 Vib (V=0) 14 0.114837D+01 0.060083 0.138347 Vib (V=0) 15 0.114343D+01 0.058210 0.134032 Vib (V=0) 16 0.112185D+01 0.049936 0.114983 Vib (V=0) 17 0.109414D+01 0.039073 0.089970 Vib (V=0) 18 0.107764D+01 0.032475 0.074777 Vib (V=0) 19 0.106700D+01 0.028166 0.064855 Vib (V=0) 20 0.105894D+01 0.024872 0.057269 Vib (V=0) 21 0.105396D+01 0.022824 0.052555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105459D+09 8.023082 18.473828 Rotational 0.229830D+07 6.361407 14.647680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000971 0.000000026 0.000003051 2 8 -0.000002149 0.000000452 -0.000002027 3 6 0.000000630 -0.000000124 0.000003676 4 6 0.000005749 0.000001950 0.000001910 5 6 -0.000007830 -0.000000179 -0.000007687 6 6 -0.000000034 0.000001227 0.000005328 7 6 0.000003545 0.000003911 -0.000001764 8 6 -0.000002463 -0.000000435 -0.000001962 9 1 0.000000447 0.000000801 0.000000626 10 1 -0.000002092 -0.000001781 -0.000000201 11 6 -0.000000334 -0.000020124 -0.000021255 12 8 0.000015863 0.000000777 0.000020402 13 1 -0.000013975 0.000004151 -0.000008071 14 6 -0.000000019 0.000011251 -0.000002232 15 6 0.000013481 0.000047971 0.000036944 16 8 -0.000009029 -0.000031711 -0.000026750 17 6 -0.000003369 -0.000013971 -0.000003883 18 1 0.000001434 -0.000000585 0.000000431 19 1 0.000000353 0.000000471 0.000001678 20 1 0.000002703 0.000000354 0.000001333 21 1 -0.000000887 0.000000301 -0.000002024 22 1 -0.000001714 -0.000002273 0.000002652 23 1 0.000000598 -0.000002028 0.000000850 24 1 -0.000001707 -0.000000782 -0.000000787 25 1 -0.000000179 0.000000257 0.000000241 26 1 0.000000247 0.000000274 -0.000000205 27 1 -0.000000243 -0.000000180 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047971 RMS 0.000010016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041847 RMS 0.000005216 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 --- 0.00073 0.00161 0.00216 0.00292 0.00728 Eigenvalues --- 0.01262 0.01615 0.01688 0.01753 0.01926 Eigenvalues --- 0.02183 0.02252 0.02525 0.02576 0.02806 Eigenvalues --- 0.02889 0.03069 0.05203 0.05484 0.05793 Eigenvalues --- 0.06563 0.07514 0.07713 0.08712 0.08720 Eigenvalues --- 0.10642 0.11068 0.11238 0.11492 0.11517 Eigenvalues --- 0.12409 0.12891 0.12903 0.13506 0.17298 Eigenvalues --- 0.17740 0.18117 0.18189 0.18661 0.19099 Eigenvalues --- 0.19202 0.19253 0.19766 0.21607 0.22010 Eigenvalues --- 0.23968 0.24859 0.26896 0.27645 0.27864 Eigenvalues --- 0.30896 0.31812 0.31848 0.32197 0.32240 Eigenvalues --- 0.32833 0.33527 0.33599 0.33743 0.34988 Eigenvalues --- 0.35180 0.35570 0.35598 0.36166 0.37481 Eigenvalues --- 0.39442 0.40374 0.42419 0.45054 0.45842 Eigenvalues --- 0.46799 0.48379 0.51952 0.57221 0.72581 Angle between quadratic step and forces= 79.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034495 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66555 -0.00000 0.00000 -0.00001 -0.00001 2.66554 R2 2.05972 -0.00000 0.00000 0.00000 0.00000 2.05972 R3 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R4 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R5 2.61459 0.00000 0.00000 0.00001 0.00001 2.61460 R6 2.62873 0.00000 0.00000 0.00001 0.00001 2.62874 R7 2.63679 -0.00000 0.00000 -0.00001 -0.00001 2.63678 R8 2.64236 -0.00000 0.00000 -0.00002 -0.00002 2.64234 R9 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R10 2.62602 0.00001 0.00000 0.00002 0.00002 2.62604 R11 2.05161 0.00000 0.00000 0.00000 0.00000 2.05162 R12 2.64105 0.00000 0.00000 -0.00001 -0.00001 2.64104 R13 2.86975 0.00000 0.00000 0.00003 0.00003 2.86978 R14 2.62074 0.00000 0.00000 0.00001 0.00001 2.62075 R15 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R16 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R17 2.69477 0.00001 0.00000 0.00004 0.00004 2.69481 R18 2.86181 -0.00001 0.00000 -0.00005 -0.00005 2.86176 R19 2.09757 -0.00000 0.00000 -0.00001 -0.00001 2.09756 R20 1.88957 -0.00002 0.00000 -0.00005 -0.00005 1.88952 R21 2.59573 0.00001 0.00000 0.00003 0.00003 2.59576 R22 2.04689 0.00000 0.00000 0.00001 0.00001 2.04689 R23 2.44072 -0.00004 0.00000 -0.00011 -0.00011 2.44062 R24 2.88355 0.00001 0.00000 0.00008 0.00008 2.88363 R25 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R26 2.06716 -0.00000 0.00000 -0.00001 -0.00001 2.06715 R27 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 A1 1.85430 0.00000 0.00000 0.00000 0.00000 1.85430 A2 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95085 A3 1.95030 0.00000 0.00000 0.00001 0.00001 1.95030 A4 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A5 1.90489 -0.00000 0.00000 -0.00000 -0.00000 1.90489 A6 1.89809 -0.00000 0.00000 -0.00000 -0.00000 1.89809 A7 2.05353 -0.00000 0.00000 -0.00001 -0.00001 2.05352 A8 2.17201 -0.00000 0.00000 -0.00001 -0.00001 2.17200 A9 2.02459 0.00000 0.00000 0.00001 0.00001 2.02460 A10 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A11 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A12 2.11702 -0.00000 0.00000 -0.00001 -0.00001 2.11700 A13 2.08372 0.00000 0.00000 0.00001 0.00001 2.08373 A14 2.12843 0.00000 0.00000 0.00001 0.00001 2.12844 A15 2.07526 0.00000 0.00000 0.00001 0.00001 2.07526 A16 2.07950 -0.00000 0.00000 -0.00001 -0.00001 2.07949 A17 2.05379 -0.00000 0.00000 -0.00001 -0.00001 2.05378 A18 2.11278 0.00000 0.00000 -0.00001 -0.00001 2.11277 A19 2.11631 0.00000 0.00000 0.00002 0.00002 2.11633 A20 2.11705 0.00000 0.00000 0.00001 0.00001 2.11706 A21 2.05860 0.00000 0.00000 0.00002 0.00002 2.05862 A22 2.10748 -0.00000 0.00000 -0.00002 -0.00002 2.10746 A23 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A24 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 A25 2.11464 -0.00000 0.00000 -0.00001 -0.00001 2.11463 A26 1.91202 -0.00000 0.00000 -0.00001 -0.00001 1.91201 A27 1.94109 0.00001 0.00000 0.00007 0.00007 1.94115 A28 1.85141 -0.00000 0.00000 -0.00004 -0.00004 1.85137 A29 1.94875 -0.00001 0.00000 -0.00001 -0.00001 1.94874 A30 1.87926 0.00000 0.00000 -0.00003 -0.00003 1.87923 A31 1.92780 -0.00000 0.00000 0.00002 0.00002 1.92782 A32 1.79697 0.00000 0.00000 0.00010 0.00010 1.79707 A33 2.11400 0.00001 0.00000 0.00012 0.00012 2.11412 A34 2.06378 -0.00000 0.00000 -0.00008 -0.00008 2.06370 A35 2.10537 -0.00000 0.00000 -0.00005 -0.00005 2.10532 A36 2.18203 0.00001 0.00000 0.00010 0.00010 2.18213 A37 2.07979 -0.00001 0.00000 -0.00010 -0.00010 2.07970 A38 2.02127 -0.00000 0.00000 -0.00001 -0.00001 2.02127 A39 1.91222 0.00000 0.00000 -0.00000 -0.00000 1.91221 A40 1.96845 0.00000 0.00000 0.00002 0.00002 1.96846 A41 1.90893 -0.00000 0.00000 -0.00002 -0.00002 1.90891 A42 1.90271 -0.00000 0.00000 0.00001 0.00001 1.90272 A43 1.86730 -0.00000 0.00000 -0.00002 -0.00002 1.86729 A44 1.90148 0.00000 0.00000 0.00001 0.00001 1.90149 D1 3.13240 0.00000 0.00000 0.00004 0.00004 3.13244 D2 -1.07531 0.00000 0.00000 0.00004 0.00004 -1.07526 D3 1.05648 0.00000 0.00000 0.00004 0.00004 1.05653 D4 0.01637 -0.00000 0.00000 -0.00004 -0.00004 0.01633 D5 -3.13307 -0.00000 0.00000 -0.00004 -0.00004 -3.13312 D6 3.13322 -0.00000 0.00000 -0.00002 -0.00002 3.13321 D7 0.00211 -0.00000 0.00000 -0.00003 -0.00003 0.00208 D8 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D9 -3.13137 -0.00000 0.00000 -0.00003 -0.00003 -3.13140 D10 3.13961 0.00000 0.00000 0.00002 0.00002 3.13963 D11 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D12 -0.00943 0.00000 0.00000 0.00002 0.00002 -0.00941 D13 3.13232 0.00000 0.00000 0.00001 0.00001 3.13233 D14 0.01369 -0.00000 0.00000 -0.00001 -0.00001 0.01368 D15 -3.12765 -0.00000 0.00000 -0.00002 -0.00002 -3.12767 D16 -3.13818 0.00000 0.00000 0.00001 0.00001 -3.13817 D17 0.00366 -0.00000 0.00000 -0.00000 -0.00000 0.00366 D18 -0.01675 0.00000 0.00000 0.00002 0.00002 -0.01673 D19 3.09819 0.00000 0.00000 0.00010 0.00010 3.09829 D20 3.12459 0.00000 0.00000 0.00003 0.00003 3.12463 D21 -0.04365 0.00000 0.00000 0.00011 0.00011 -0.04354 D22 0.00674 -0.00000 0.00000 -0.00001 -0.00001 0.00673 D23 -3.12427 -0.00000 0.00000 -0.00004 -0.00004 -3.12431 D24 -3.10814 -0.00000 0.00000 -0.00009 -0.00009 -3.10823 D25 0.04403 -0.00000 0.00000 -0.00012 -0.00012 0.04391 D26 2.64233 0.00000 0.00000 0.00018 0.00018 2.64250 D27 -1.47818 -0.00000 0.00000 0.00020 0.00020 -1.47798 D28 0.61856 0.00000 0.00000 0.00023 0.00023 0.61879 D29 -0.52688 0.00000 0.00000 0.00026 0.00026 -0.52662 D30 1.63580 -0.00000 0.00000 0.00028 0.00028 1.63608 D31 -2.55064 0.00000 0.00000 0.00031 0.00031 -2.55033 D32 0.00617 -0.00000 0.00000 -0.00001 -0.00001 0.00616 D33 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D34 3.13689 0.00000 0.00000 0.00002 0.00002 3.13691 D35 -0.00487 0.00000 0.00000 0.00004 0.00004 -0.00483 D36 2.68321 0.00000 0.00000 -0.00055 -0.00055 2.68266 D37 0.52503 -0.00001 0.00000 -0.00061 -0.00061 0.52442 D38 -1.59396 -0.00000 0.00000 -0.00061 -0.00061 -1.59458 D39 -2.66658 0.00000 0.00000 0.00055 0.00055 -2.66603 D40 0.48456 0.00000 0.00000 0.00060 0.00060 0.48516 D41 -0.52492 0.00000 0.00000 0.00058 0.00058 -0.52434 D42 2.62622 0.00000 0.00000 0.00062 0.00062 2.62685 D43 1.56570 -0.00000 0.00000 0.00055 0.00055 1.56625 D44 -1.56634 -0.00000 0.00000 0.00060 0.00060 -1.56575 D45 0.03374 0.00000 0.00000 0.00001 0.00001 0.03376 D46 -3.12286 -0.00000 0.00000 0.00001 0.00001 -3.12285 D47 -3.11762 0.00000 0.00000 -0.00004 -0.00004 -3.11766 D48 0.00896 -0.00000 0.00000 -0.00004 -0.00004 0.00892 D49 -2.11329 -0.00000 0.00000 -0.00000 -0.00000 -2.11329 D50 0.00943 0.00000 0.00000 0.00002 0.00002 0.00945 D51 2.12825 0.00000 0.00000 0.00003 0.00003 2.12828 D52 1.01464 -0.00000 0.00000 -0.00001 -0.00001 1.01464 D53 3.13737 -0.00000 0.00000 0.00001 0.00001 3.13738 D54 -1.02700 0.00000 0.00000 0.00003 0.00003 -1.02697 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.046955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4105 -DE/DX = 0.0 ! ! R2 R(1,25) 1.09 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3983 -DE/DX = 0.0 ! ! R9 R(4,24) 1.0821 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0857 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3976 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5186 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3868 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0825 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0843 -DE/DX = 0.0 ! ! R17 R(11,12) 1.426 -DE/DX = 0.0 ! ! R18 R(11,14) 1.5144 -DE/DX = 0.0 ! ! R19 R(11,22) 1.11 -DE/DX = 0.0 ! ! R20 R(12,13) 0.9999 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3736 -DE/DX = 0.0 ! ! R22 R(14,21) 1.0832 -DE/DX = 0.0 ! ! R23 R(15,16) 1.2916 -DE/DX = 0.0 ! ! R24 R(15,17) 1.5259 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0954 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0939 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,25) 106.2436 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.7752 -DE/DX = 0.0 ! ! A3 A(2,1,27) 111.7438 -DE/DX = 0.0 ! ! A4 A(25,1,26) 109.1073 -DE/DX = 0.0 ! ! A5 A(25,1,27) 109.1422 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.7527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4471 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.0002 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5511 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.3128 -DE/DX = 0.0 ! ! A12 A(3,4,24) 121.2961 -DE/DX = 0.0 ! ! A13 A(5,4,24) 119.3884 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.95 -DE/DX = 0.0 ! ! A15 A(4,5,23) 118.9034 -DE/DX = 0.0 ! ! A16 A(6,5,23) 119.1465 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.6735 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.0531 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.2554 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.2981 -DE/DX = 0.0 ! ! A21 A(6,7,10) 117.9491 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.75 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.2069 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.633 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1601 -DE/DX = 0.0 ! ! A26 A(6,11,12) 109.5509 -DE/DX = 0.0 ! ! A27 A(6,11,14) 111.216 -DE/DX = 0.0 ! ! A28 A(6,11,22) 106.0782 -DE/DX = 0.0 ! ! A29 A(12,11,14) 111.6552 -DE/DX = 0.0 ! ! A30 A(12,11,22) 107.6737 -DE/DX = 0.0 ! ! A31 A(14,11,22) 110.455 -DE/DX = 0.0 ! ! A32 A(11,12,13) 102.9589 -DE/DX = 0.0 ! ! A33 A(11,14,15) 121.1232 -DE/DX = 0.0 ! ! A34 A(11,14,21) 118.2457 -DE/DX = 0.0 ! ! A35 A(15,14,21) 120.6288 -DE/DX = 0.0 ! ! A36 A(14,15,16) 125.0211 -DE/DX = 0.0 ! ! A37 A(14,15,17) 119.1633 -DE/DX = 0.0 ! ! A38 A(16,15,17) 115.8105 -DE/DX = 0.0 ! ! A39 A(15,17,18) 109.562 -DE/DX = 0.0 ! ! A40 A(15,17,19) 112.7836 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.3736 -DE/DX = 0.0 ! ! A42 A(18,17,19) 109.0171 -DE/DX = 0.0 ! ! A43 A(18,17,20) 106.9887 -DE/DX = 0.0 ! ! A44 A(19,17,20) 108.9467 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) 179.4731 -DE/DX = 0.0 ! ! D2 D(26,1,2,3) -61.6106 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 60.5319 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.9381 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5119 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.5206 -DE/DX = 0.0 ! ! D7 D(2,3,4,24) 0.1209 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0145 -DE/DX = 0.0 ! ! D9 D(8,3,4,24) -179.4141 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.8861 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.1048 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.5404 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.4687 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.7843 -DE/DX = 0.0 ! ! D15 D(3,4,5,23) -179.2013 -DE/DX = 0.0 ! ! D16 D(24,4,5,6) -179.8045 -DE/DX = 0.0 ! ! D17 D(24,4,5,23) 0.2099 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.9596 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.5133 -DE/DX = 0.0 ! ! D20 D(23,5,6,7) 179.026 -DE/DX = 0.0 ! ! D21 D(23,5,6,11) -2.5011 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3862 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.0074 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -178.0834 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.5229 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 151.3942 -DE/DX = 0.0 ! ! D27 D(5,6,11,14) -84.6934 -DE/DX = 0.0 ! ! D28 D(5,6,11,22) 35.4409 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -30.1878 -DE/DX = 0.0 ! ! D30 D(7,6,11,14) 93.7246 -DE/DX = 0.0 ! ! D31 D(7,6,11,22) -146.1411 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.3535 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.6558 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.7303 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.279 -DE/DX = 0.0 ! ! D36 D(6,11,12,13) 153.7366 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 30.0819 -DE/DX = 0.0 ! ! D38 D(22,11,12,13) -91.3274 -DE/DX = 0.0 ! ! D39 D(6,11,14,15) -152.7839 -DE/DX = 0.0 ! ! D40 D(6,11,14,21) 27.763 -DE/DX = 0.0 ! ! D41 D(12,11,14,15) -30.0754 -DE/DX = 0.0 ! ! D42 D(12,11,14,21) 150.4714 -DE/DX = 0.0 ! ! D43 D(22,11,14,15) 89.7082 -DE/DX = 0.0 ! ! D44 D(22,11,14,21) -89.7449 -DE/DX = 0.0 ! ! D45 D(11,14,15,16) 1.9333 -DE/DX = 0.0 ! ! D46 D(11,14,15,17) -178.9268 -DE/DX = 0.0 ! ! D47 D(21,14,15,16) -178.6265 -DE/DX = 0.0 ! ! D48 D(21,14,15,17) 0.5134 -DE/DX = 0.0 ! ! D49 D(14,15,17,18) -121.0827 -DE/DX = 0.0 ! ! D50 D(14,15,17,19) 0.5402 -DE/DX = 0.0 ! ! D51 D(14,15,17,20) 121.9397 -DE/DX = 0.0 ! ! D52 D(16,15,17,18) 58.1349 -DE/DX = 0.0 ! ! D53 D(16,15,17,19) 179.7578 -DE/DX = 0.0 ! ! D54 D(16,15,17,20) -58.8427 -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 0.480808D+01 0.122209D+02 0.407646D+02 x -0.322498D+01 -0.819708D+01 -0.273425D+02 y -0.651158D-01 -0.165508D+00 -0.552075D+00 z -0.356552D+01 -0.906264D+01 -0.302297D+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 0.169283D+03 0.250852D+02 0.279111D+02 aniso 0.106515D+03 0.157839D+02 0.175619D+02 xx 0.195611D+03 0.289866D+02 0.322520D+02 yx -0.188730D+02 -0.279669D+01 -0.311174D+01 yy 0.130094D+03 0.192780D+02 0.214497D+02 zx 0.461444D+02 0.683790D+01 0.760819D+01 zy -0.995664D+01 -0.147542D+01 -0.164163D+01 zz 0.182145D+03 0.269910D+02 0.300316D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.37396169 0.26451666 -0.10712966 8 -2.05716724 0.16481999 -2.17160136 6 -1.02820464 0.09318185 -4.57414161 6 1.54982195 0.07738037 -5.08772104 6 2.36816447 -0.01671712 -7.59840146 6 0.68003989 -0.06491480 -9.60934993 6 -1.90008130 -0.05519251 -9.04541238 6 -2.75192519 0.01564252 -6.56798960 1 -4.75471642 0.01251202 -6.13495601 1 -3.22251696 -0.12388935 -10.60456880 6 1.61086878 -0.06045413 -12.32393634 8 -0.17863778 -1.32441256 -13.89296561 1 0.11336843 -0.53891400 -15.58653727 6 2.12260117 2.60241688 -13.23893238 6 1.95391545 3.21168189 -15.75650135 8 1.30205628 1.66750944 -17.53068548 6 2.53284284 5.91045501 -16.59095120 1 0.87773680 6.71231935 -17.54084330 1 3.06619028 7.13837734 -15.01586018 1 4.07201359 5.88603233 -17.97528927 1 2.64400041 4.01849459 -11.85595794 1 3.37749177 -1.19126679 -12.33414447 1 4.38288863 -0.05351888 -7.98395750 1 2.93313449 0.11816101 -3.58223951 1 -1.54342820 0.32664523 1.58725574 1 0.84582350 -1.40860144 -0.02838879 1 0.81977478 1.95667489 -0.17112944 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.480808D+01 0.122209D+02 0.407646D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.480808D+01 0.122209D+02 0.407646D+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 0.169283D+03 0.250852D+02 0.279111D+02 aniso 0.106515D+03 0.157839D+02 0.175619D+02 xx 0.143716D+03 0.212966D+02 0.236956D+02 yx 0.740239D+01 0.109692D+01 0.122049D+01 yy 0.130579D+03 0.193498D+02 0.215295D+02 zx -0.113277D+02 -0.167860D+01 -0.186769D+01 zy -0.213868D+02 -0.316919D+01 -0.352620D+01 zz 0.233555D+03 0.346093D+02 0.385081D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C11H13O3(1-)\ESSELMAN\1 5-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C11H13O3(-1) aldol addition enolate\\-1,1\C,-0.1080 162874,-0.1381615028,0.1766699791\O,-0.0361438443,-0.0659686458,1.5835 356551\C,1.2202623204,-0.0136853043,2.1606073821\C,2.4143236213,-0.008 7594676,1.4469855464\C,3.6263877872,0.0567639417,2.1410904848\C,3.6774 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EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 2 hours 32 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 34.7 seconds. File lengths (MBytes): RWF= 469 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:27:30 2026.