Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395171/Gau-869486.inp" -scrdir="/scratch/webmo-1704971/395171/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 869488. 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 21-Jul-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; -------- C11H12O5 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 O 8 B8 3 A7 2 D6 0 H 9 B9 8 A8 3 D7 0 O 8 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 17 A23 18 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.275 B7 1.54 B8 1.5 B9 1.05 B10 1.275 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.5 B26 1.05 B27 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 109.47122 A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 D1 180. D2 -151.32266 D3 180. D4 28.67734 D5 -60. D6 -148.54922 D7 -180. D8 31.45078 D9 60. D10 120. D11 -120. D12 180. D13 180. D14 -180. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 180. D21 180. D22 180. D23 60. D24 0. D25 -60. 10 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.5 estimate D2E/DX2 ! ! R4 R(1,28) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.05 estimate D2E/DX2 ! ! R14 R(8,9) 1.5 estimate D2E/DX2 ! ! R15 R(8,11) 1.275 estimate D2E/DX2 ! ! R16 R(9,10) 1.05 estimate D2E/DX2 ! ! R17 R(11,26) 1.5655 estimate D2E/DX2 ! ! R18 R(11,27) 0.829 estimate D2E/DX2 ! ! R19 R(15,16) 1.4245 estimate D2E/DX2 ! ! R20 R(15,20) 1.4245 estimate D2E/DX2 ! ! R21 R(16,17) 1.4245 estimate D2E/DX2 ! ! R22 R(16,25) 1.09 estimate D2E/DX2 ! ! R23 R(17,18) 1.4245 estimate D2E/DX2 ! ! R24 R(17,24) 1.09 estimate D2E/DX2 ! ! R25 R(18,19) 1.4245 estimate D2E/DX2 ! ! R26 R(18,23) 1.09 estimate D2E/DX2 ! ! R27 R(19,20) 1.4245 estimate D2E/DX2 ! ! R28 R(19,22) 1.09 estimate D2E/DX2 ! ! R29 R(20,21) 1.09 estimate D2E/DX2 ! ! R30 R(26,27) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,11) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A26 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A27 A(8,11,26) 124.3007 estimate D2E/DX2 ! ! A28 A(8,11,27) 111.5209 estimate D2E/DX2 ! ! A29 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A30 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A31 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A33 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A34 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A36 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A37 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A38 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A39 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A40 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A41 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A42 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A43 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A44 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A45 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A46 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A47 A(1,26,11) 115.6442 estimate D2E/DX2 ! ! A48 A(1,26,27) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(26,1,2,13) 180.0 estimate D2E/DX2 ! ! D6 D(26,1,2,14) -60.0 estimate D2E/DX2 ! ! D7 D(28,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(28,1,2,13) 60.0 estimate D2E/DX2 ! ! D9 D(28,1,2,14) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D12 D(26,1,15,16) -60.0 estimate D2E/DX2 ! ! D13 D(26,1,15,20) 120.0 estimate D2E/DX2 ! ! D14 D(28,1,15,16) 60.0 estimate D2E/DX2 ! ! D15 D(28,1,15,20) -120.0 estimate D2E/DX2 ! ! D16 D(2,1,26,11) -31.1351 estimate D2E/DX2 ! ! D17 D(2,1,26,27) 0.0 estimate D2E/DX2 ! ! D18 D(15,1,26,11) -151.1351 estimate D2E/DX2 ! ! D19 D(15,1,26,27) -120.0 estimate D2E/DX2 ! ! D20 D(28,1,26,11) 88.8649 estimate D2E/DX2 ! ! D21 D(28,1,26,27) 120.0 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D23 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D24 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D25 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D26 D(13,2,3,8) 180.0 estimate D2E/DX2 ! ! D27 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D28 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D29 D(14,2,3,8) 60.0 estimate D2E/DX2 ! ! D30 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -151.3227 estimate D2E/DX2 ! ! D32 D(2,3,4,7) 28.6773 estimate D2E/DX2 ! ! D33 D(8,3,4,5) 88.6773 estimate D2E/DX2 ! ! D34 D(8,3,4,7) -91.3227 estimate D2E/DX2 ! ! D35 D(12,3,4,5) -31.3227 estimate D2E/DX2 ! ! D36 D(12,3,4,7) 148.6773 estimate D2E/DX2 ! ! D37 D(2,3,8,9) -148.5492 estimate D2E/DX2 ! ! D38 D(2,3,8,11) 31.4508 estimate D2E/DX2 ! ! D39 D(4,3,8,9) -28.5492 estimate D2E/DX2 ! ! D40 D(4,3,8,11) 151.4508 estimate D2E/DX2 ! ! D41 D(12,3,8,9) 91.4508 estimate D2E/DX2 ! ! D42 D(12,3,8,11) -88.5492 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D44 D(7,4,5,6) 0.0 estimate D2E/DX2 ! ! D45 D(3,8,9,10) -180.0 estimate D2E/DX2 ! ! D46 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D47 D(3,8,11,26) -2.8221 estimate D2E/DX2 ! ! D48 D(3,8,11,27) -44.1088 estimate D2E/DX2 ! ! D49 D(9,8,11,26) 177.1779 estimate D2E/DX2 ! ! D50 D(9,8,11,27) 135.8912 estimate D2E/DX2 ! ! D51 D(8,11,26,1) 2.7109 estimate D2E/DX2 ! ! D52 D(1,15,16,17) -180.0 estimate D2E/DX2 ! ! D53 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D54 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D55 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D56 D(1,15,20,19) -180.0 estimate D2E/DX2 ! ! D57 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D59 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D60 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D61 D(15,16,17,24) -180.0 estimate D2E/DX2 ! ! D62 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D63 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D65 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D66 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D67 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D68 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D69 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D70 D(23,18,19,20) -180.0 estimate D2E/DX2 ! ! D71 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D72 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D73 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D74 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D75 D(22,19,20,21) 0.0 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= 163 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.591619 0.623378 4.343333 6 1 0 2.591619 0.623378 5.393333 7 8 0 0.483187 -0.529871 4.230833 8 6 0 2.177889 -1.257405 1.540000 9 8 0 3.259276 -1.888766 2.365824 10 1 0 3.754250 -2.746087 2.015824 11 8 0 1.859751 -1.761781 0.413049 12 1 0 1.965757 0.889981 1.690000 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 -0.000000 -0.513333 16 6 0 -1.712224 -0.000000 -1.913849 17 6 0 -3.055255 -0.000000 -2.388683 18 6 0 -4.137989 -0.000000 -1.463000 19 6 0 -3.877691 -0.000000 -0.062484 20 6 0 -2.534659 -0.000000 0.412349 21 1 0 -2.335484 -0.000000 1.483997 22 1 0 -4.706178 -0.000000 0.645831 23 1 0 -5.165651 -0.000000 -1.826333 24 1 0 -3.254430 -0.000000 -3.460331 25 1 0 -0.883737 -0.000000 -2.622164 26 8 0 0.707107 -1.224745 -0.500000 27 1 0 1.037090 -1.796292 0.316667 28 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 5.096041 3.868303 2.632793 1.500000 0.000000 6 H 6.016073 4.685431 3.583727 2.219797 1.050000 7 O 4.291175 2.784747 2.441460 1.275000 2.405852 8 C 2.948875 2.514809 1.540000 2.514809 3.401058 9 O 4.448307 3.856462 2.632793 2.888032 3.266064 10 H 5.069412 4.675660 3.583727 3.915383 4.257030 11 O 2.594832 2.798672 2.441460 3.658470 4.655292 12 H 2.740870 2.163046 1.090000 2.163046 2.739153 13 H 2.163046 1.090000 2.163046 2.740870 3.958345 14 H 2.163046 1.090000 2.163046 2.740870 4.229382 15 C 1.540000 2.514809 3.875582 5.029619 6.350281 16 C 2.567982 3.854969 5.074484 6.351449 7.619974 17 C 3.878194 4.976860 6.328206 7.489940 8.808849 18 C 4.389000 5.112823 6.603919 7.537483 8.910091 19 C 3.878194 4.195765 5.734239 6.462957 7.851866 20 C 2.567982 2.774184 4.311112 5.100149 6.489989 21 H 2.767081 2.336156 3.829963 4.335179 5.730685 22 H 4.750285 4.790370 6.316906 6.827153 8.204752 23 H 5.479000 6.165724 7.670993 8.553660 9.931194 24 H 4.750285 5.966123 7.249157 8.479621 9.770469 25 H 2.767081 4.254950 5.226433 6.639859 7.809280 26 O 1.500000 2.482257 2.928185 4.337065 5.515870 27 H 2.098214 2.408063 2.532739 3.759694 4.948273 28 H 1.090000 2.163046 2.740870 4.162607 5.151795 6 7 8 9 10 6 H 0.000000 7 O 2.669621 0.000000 8 C 4.307748 3.262193 0.000000 9 O 3.990294 3.609920 1.500000 0.000000 10 H 4.910456 4.529651 2.219797 1.050000 0.000000 11 O 5.570264 4.241227 1.275000 2.405852 2.669621 12 H 3.765297 3.266470 2.163046 3.138688 4.065202 13 H 4.679209 2.902978 3.462461 4.708680 5.608045 14 H 4.910619 2.557534 2.740870 3.930369 4.655567 15 C 7.185232 5.150975 4.355778 5.835444 6.406396 16 C 8.503328 6.546581 5.351927 6.826335 7.270878 17 C 9.635121 7.524582 6.663439 8.126874 8.562129 18 C 9.627332 7.352263 7.105588 8.540893 9.051555 19 C 8.485665 6.142523 6.388980 7.771770 8.372986 20 C 7.174784 4.895812 5.006074 6.399467 7.047163 21 H 6.320431 3.971244 4.685589 5.970460 6.701396 22 H 8.728414 6.329495 7.054855 8.365062 8.999818 23 H 10.615433 8.299361 8.175625 9.597969 10.092958 24 H 10.627900 8.567646 7.489624 8.940911 9.308645 25 H 8.758704 7.008054 5.317728 6.753667 7.110757 26 O 6.457424 4.786833 2.515128 3.894540 4.234258 27 H 5.834716 4.151064 1.757375 3.024187 3.342485 28 H 6.125969 4.808668 3.317082 4.765208 5.420489 11 12 13 14 15 11 O 0.000000 12 H 2.945112 0.000000 13 H 3.858326 2.488748 0.000000 14 H 2.935110 3.059760 1.779963 0.000000 15 C 3.863840 4.162607 2.740870 2.740870 0.000000 16 C 4.612736 5.225643 4.098670 4.098670 1.424500 17 C 5.925442 6.529800 5.066785 5.066785 2.467306 18 C 6.526585 6.927423 5.025812 5.025812 2.849000 19 C 6.020651 6.165156 3.996506 3.996506 2.467306 20 C 4.734418 4.762164 2.664366 2.664366 1.424500 21 H 4.674484 4.397179 2.070346 2.070346 2.184034 22 H 6.802167 6.811539 4.466447 4.466447 3.454536 23 H 7.581225 8.000853 6.028425 6.028425 3.939000 24 H 6.652954 7.387038 6.088665 6.088665 3.454536 25 H 4.454562 5.244658 4.626989 4.626989 2.184034 26 O 1.565457 3.294293 3.426188 2.716389 2.482257 27 H 0.829006 3.156665 3.484097 2.396720 3.179743 28 H 3.073453 2.514809 2.488748 3.059760 2.163046 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 O 3.058125 4.384346 5.089432 4.765689 3.583494 27 H 3.969962 5.224258 5.759802 5.246474 3.999152 28 H 2.855081 4.199105 4.862177 4.490884 3.269104 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 O 3.833224 5.667149 6.143976 5.094834 2.921363 27 H 3.995446 6.026619 6.803904 5.992455 3.943725 28 H 3.510455 5.390637 5.932027 4.958150 2.801353 26 27 28 26 O 0.000000 27 H 1.050000 0.000000 28 H 2.127933 2.819976 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593403 0.543614 0.632704 2 6 0 0.392270 -0.568915 0.229804 3 6 0 1.829510 -0.126215 0.561400 4 6 0 2.815183 -1.238744 0.158500 5 8 0 4.112359 -1.394532 0.895430 6 1 0 4.784409 -2.153074 0.620725 7 8 0 2.528644 -2.027412 -0.801460 8 6 0 2.162449 1.160841 -0.215928 9 8 0 3.570561 1.425968 -0.659694 10 1 0 3.797565 2.303506 -1.189691 11 8 0 1.241201 2.001065 -0.482294 12 1 0 1.913475 0.063595 1.631457 13 1 0 0.156618 -1.479883 0.779991 14 1 0 0.308305 -0.758725 -0.840253 15 6 0 -2.030644 0.100915 0.301108 16 6 0 -3.125803 0.966828 0.583991 17 6 0 -4.455251 0.557331 0.277265 18 6 0 -4.689540 -0.718079 -0.312344 19 6 0 -3.594381 -1.583992 -0.595227 20 6 0 -2.264933 -1.174495 -0.288501 21 1 0 -1.426939 -1.837075 -0.504958 22 1 0 -3.773654 -2.559911 -1.046385 23 1 0 -5.706808 -1.031418 -0.547045 24 1 0 -5.293245 1.219910 0.493721 25 1 0 -2.946529 1.942747 1.035148 26 8 0 -0.269112 1.797240 -0.124434 27 1 0 0.554273 1.623723 -0.752469 28 1 0 -0.509438 0.733425 1.702761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1070894 0.2685049 0.2296264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.9840421671 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.17D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 8.97D-07 NBFU= 503 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 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -802.365548537 A.U. after 21 cycles NFock= 21 Conv=0.24D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19770 -19.19071 -19.18429 -19.14852 -19.07460 Alpha occ. eigenvalues -- -10.35309 -10.34481 -10.26125 -10.23385 -10.20292 Alpha occ. eigenvalues -- -10.19143 -10.18275 -10.18177 -10.18100 -10.18065 Alpha occ. eigenvalues -- -10.17954 -1.22979 -1.07001 -1.04003 -1.00404 Alpha occ. eigenvalues -- -0.96020 -0.86414 -0.84132 -0.77403 -0.74264 Alpha occ. eigenvalues -- -0.72127 -0.71670 -0.63923 -0.61317 -0.60848 Alpha occ. eigenvalues -- -0.58813 -0.57230 -0.55903 -0.53798 -0.51363 Alpha occ. eigenvalues -- -0.50173 -0.48297 -0.46920 -0.45671 -0.45377 Alpha occ. eigenvalues -- -0.44253 -0.43644 -0.42221 -0.41942 -0.41044 Alpha occ. eigenvalues -- -0.39938 -0.38798 -0.38450 -0.37314 -0.36240 Alpha occ. eigenvalues -- -0.35193 -0.34666 -0.33968 -0.33354 -0.30408 Alpha occ. eigenvalues -- -0.27545 -0.25297 -0.25105 -0.16837 Alpha virt. eigenvalues -- -0.08936 -0.05888 -0.03104 -0.02182 -0.01830 Alpha virt. eigenvalues -- -0.01684 0.00459 0.01117 0.02151 0.03257 Alpha virt. eigenvalues -- 0.03928 0.04284 0.04665 0.05416 0.05899 Alpha virt. eigenvalues -- 0.06452 0.07001 0.07263 0.07434 0.08343 Alpha virt. eigenvalues -- 0.08797 0.09135 0.09582 0.10032 0.10896 Alpha virt. eigenvalues -- 0.10998 0.11278 0.12237 0.12611 0.13026 Alpha virt. eigenvalues -- 0.13607 0.14705 0.14812 0.15238 0.15630 Alpha virt. eigenvalues -- 0.15794 0.16192 0.16597 0.16973 0.17289 Alpha virt. eigenvalues -- 0.17549 0.18200 0.18422 0.18792 0.19393 Alpha virt. eigenvalues -- 0.19980 0.20052 0.20297 0.20616 0.21244 Alpha virt. eigenvalues -- 0.21598 0.21860 0.22030 0.22704 0.22963 Alpha virt. eigenvalues -- 0.23249 0.23692 0.23909 0.24853 0.25554 Alpha virt. eigenvalues -- 0.25666 0.26117 0.26472 0.27189 0.27528 Alpha virt. eigenvalues -- 0.27688 0.28177 0.28674 0.28889 0.29438 Alpha virt. eigenvalues -- 0.29598 0.29987 0.30351 0.30480 0.31605 Alpha virt. eigenvalues -- 0.32021 0.32646 0.33460 0.34162 0.34708 Alpha virt. eigenvalues -- 0.34768 0.35563 0.36220 0.36721 0.37624 Alpha virt. eigenvalues -- 0.38157 0.38497 0.40081 0.40489 0.41030 Alpha virt. eigenvalues -- 0.41901 0.42831 0.43660 0.44935 0.45715 Alpha virt. eigenvalues -- 0.48373 0.48440 0.49884 0.50158 0.50530 Alpha virt. eigenvalues -- 0.51246 0.51757 0.52281 0.53044 0.53252 Alpha virt. eigenvalues -- 0.53712 0.55194 0.56075 0.56560 0.57095 Alpha virt. eigenvalues -- 0.57526 0.58860 0.59531 0.60407 0.60957 Alpha virt. eigenvalues -- 0.61108 0.62830 0.63170 0.63623 0.64322 Alpha virt. eigenvalues -- 0.64614 0.64950 0.65493 0.66140 0.66709 Alpha virt. eigenvalues -- 0.68222 0.68885 0.69886 0.70199 0.71010 Alpha virt. eigenvalues -- 0.71513 0.71788 0.72496 0.72728 0.73520 Alpha virt. eigenvalues -- 0.75264 0.75647 0.76598 0.77065 0.79176 Alpha virt. eigenvalues -- 0.79368 0.79949 0.80637 0.81597 0.82227 Alpha virt. eigenvalues -- 0.82609 0.82889 0.83772 0.84327 0.86253 Alpha virt. eigenvalues -- 0.87084 0.88249 0.88883 0.90414 0.91416 Alpha virt. eigenvalues -- 0.92335 0.95247 0.97951 0.98362 0.99869 Alpha virt. eigenvalues -- 1.00672 1.01229 1.02968 1.04099 1.04393 Alpha virt. eigenvalues -- 1.05583 1.05627 1.07577 1.07703 1.08280 Alpha virt. eigenvalues -- 1.09048 1.10044 1.10956 1.11822 1.13053 Alpha virt. eigenvalues -- 1.14632 1.16068 1.16461 1.18057 1.18266 Alpha virt. eigenvalues -- 1.18983 1.19967 1.20643 1.21863 1.22633 Alpha virt. eigenvalues -- 1.23181 1.24222 1.25394 1.26276 1.26679 Alpha virt. eigenvalues -- 1.27508 1.28350 1.29207 1.30282 1.30865 Alpha virt. eigenvalues -- 1.31948 1.32374 1.33369 1.34581 1.35021 Alpha virt. eigenvalues -- 1.35560 1.35755 1.37334 1.37844 1.39693 Alpha virt. eigenvalues -- 1.39918 1.41980 1.42180 1.43128 1.45532 Alpha virt. eigenvalues -- 1.46405 1.47279 1.48963 1.50743 1.51605 Alpha virt. eigenvalues -- 1.53517 1.54117 1.54674 1.56586 1.56873 Alpha virt. eigenvalues -- 1.58408 1.58906 1.59963 1.61503 1.62802 Alpha virt. eigenvalues -- 1.64371 1.65705 1.66706 1.67817 1.69174 Alpha virt. eigenvalues -- 1.70592 1.71841 1.73006 1.75991 1.76450 Alpha virt. eigenvalues -- 1.77820 1.80169 1.83029 1.84394 1.85416 Alpha virt. eigenvalues -- 1.86780 1.88265 1.89536 1.92417 1.94072 Alpha virt. eigenvalues -- 1.95971 1.96629 1.98088 2.00015 2.02856 Alpha virt. eigenvalues -- 2.04288 2.08552 2.10404 2.12670 2.14272 Alpha virt. eigenvalues -- 2.16792 2.18215 2.19678 2.20808 2.22395 Alpha virt. eigenvalues -- 2.24263 2.26574 2.27194 2.28701 2.31231 Alpha virt. eigenvalues -- 2.32282 2.34159 2.35771 2.37804 2.41306 Alpha virt. eigenvalues -- 2.43406 2.44805 2.48154 2.50146 2.50433 Alpha virt. eigenvalues -- 2.53903 2.55850 2.58202 2.59793 2.61547 Alpha virt. eigenvalues -- 2.62983 2.64129 2.65192 2.66484 2.71749 Alpha virt. eigenvalues -- 2.74858 2.75597 2.76554 2.76599 2.78581 Alpha virt. eigenvalues -- 2.80961 2.83153 2.83497 2.84302 2.85702 Alpha virt. eigenvalues -- 2.85948 2.87373 2.89482 2.91212 2.91702 Alpha virt. eigenvalues -- 2.92228 2.95017 2.95777 2.98047 2.99480 Alpha virt. eigenvalues -- 3.00911 3.06741 3.08239 3.08473 3.12198 Alpha virt. eigenvalues -- 3.14989 3.16026 3.19595 3.21184 3.23011 Alpha virt. eigenvalues -- 3.24681 3.27529 3.29726 3.31708 3.32419 Alpha virt. eigenvalues -- 3.33573 3.34225 3.34859 3.35587 3.36134 Alpha virt. eigenvalues -- 3.38242 3.38387 3.39088 3.41211 3.44358 Alpha virt. eigenvalues -- 3.45503 3.45714 3.46736 3.47607 3.48044 Alpha virt. eigenvalues -- 3.51313 3.52522 3.53385 3.54209 3.55262 Alpha virt. eigenvalues -- 3.56213 3.57504 3.58388 3.59290 3.60219 Alpha virt. eigenvalues -- 3.60545 3.63016 3.63442 3.64995 3.66532 Alpha virt. eigenvalues -- 3.66984 3.68208 3.70758 3.72162 3.72826 Alpha virt. eigenvalues -- 3.74170 3.74788 3.75836 3.75927 3.76986 Alpha virt. eigenvalues -- 3.78326 3.81123 3.83609 3.85610 3.89150 Alpha virt. eigenvalues -- 3.91559 3.92697 3.93615 3.95238 3.96022 Alpha virt. eigenvalues -- 3.99689 4.01675 4.04297 4.10203 4.12985 Alpha virt. eigenvalues -- 4.17184 4.21667 4.23745 4.27696 4.29124 Alpha virt. eigenvalues -- 4.41255 4.47007 4.50250 4.55725 4.60057 Alpha virt. eigenvalues -- 4.76598 4.83629 4.97283 4.97991 5.06028 Alpha virt. eigenvalues -- 5.11518 5.17438 5.18096 5.22457 5.25715 Alpha virt. eigenvalues -- 5.29038 5.44276 5.54190 5.55346 5.61384 Alpha virt. eigenvalues -- 5.69690 5.86407 6.29174 6.73226 6.76548 Alpha virt. eigenvalues -- 6.81323 6.83261 6.85446 6.90068 6.90433 Alpha virt. eigenvalues -- 6.91738 6.92119 6.98009 7.01811 7.02499 Alpha virt. eigenvalues -- 7.05889 7.10074 7.13654 7.14459 7.17415 Alpha virt. eigenvalues -- 7.21711 7.23361 7.30175 7.32193 7.32911 Alpha virt. eigenvalues -- 7.41815 7.53300 7.67004 23.68292 23.78211 Alpha virt. eigenvalues -- 23.87743 23.90082 23.92227 23.94683 23.97650 Alpha virt. eigenvalues -- 24.01977 24.06941 24.07245 24.15631 49.88029 Alpha virt. eigenvalues -- 49.90822 49.96229 50.10168 50.11136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.285391 -5.612626 3.331041 -1.057918 -0.015504 -0.006544 2 C -5.612626 14.979589 -6.546708 1.874339 0.007815 0.030005 3 C 3.331041 -6.546708 12.995325 -2.020805 -0.012656 -0.093221 4 C -1.057918 1.874339 -2.020805 6.199897 0.314241 0.059617 5 O -0.015504 0.007815 -0.012656 0.314241 7.998595 0.243411 6 H -0.006544 0.030005 -0.093221 0.059617 0.243411 0.447894 7 O 0.024253 -0.040513 0.125656 0.358199 -0.072912 0.009521 8 C -0.181447 0.368125 -0.635723 -0.035012 -0.026456 -0.000872 9 O 0.047070 -0.141076 0.220637 -0.139236 -0.004063 -0.000173 10 H -0.012487 0.028778 -0.050562 0.017641 -0.000698 0.000032 11 O 0.363958 -0.266353 0.367337 -0.008206 -0.000010 -0.000006 12 H -0.103920 0.144403 0.312217 -0.006540 -0.000590 -0.000220 13 H -0.159149 0.555852 -0.118271 0.029944 0.001168 -0.000063 14 H -0.033276 0.466604 -0.075936 0.004026 -0.000194 -0.000016 15 C -2.953726 1.018565 -1.208852 0.059677 0.001145 0.000322 16 C 2.031597 -1.383325 -0.003997 -0.010537 -0.000588 -0.000007 17 C -0.540912 -0.169614 -0.034800 -0.008379 -0.000062 -0.000003 18 C 0.308915 -0.140766 0.021727 -0.005286 -0.000007 0.000000 19 C -1.505764 0.516826 -0.024801 -0.004545 0.000269 -0.000036 20 C 0.728907 0.215947 0.096909 -0.097705 0.002551 -0.000218 21 H 0.024124 -0.031670 -0.004566 -0.000045 0.000005 0.000001 22 H 0.000210 0.001420 -0.000402 0.000038 0.000000 0.000000 23 H 0.001389 0.000069 0.000017 0.000002 -0.000000 -0.000000 24 H 0.002232 0.000254 0.000040 0.000002 -0.000000 0.000000 25 H 0.009646 0.011964 -0.001053 0.000213 0.000000 0.000000 26 O -0.376640 0.597715 -0.458812 0.061498 0.000225 -0.000027 27 H 0.218817 -0.216707 0.055484 -0.012355 0.000225 0.000007 28 H 0.474080 -0.049758 -0.072459 0.009719 0.000125 0.000002 7 8 9 10 11 12 1 C 0.024253 -0.181447 0.047070 -0.012487 0.363958 -0.103920 2 C -0.040513 0.368125 -0.141076 0.028778 -0.266353 0.144403 3 C 0.125656 -0.635723 0.220637 -0.050562 0.367337 0.312217 4 C 0.358199 -0.035012 -0.139236 0.017641 -0.008206 -0.006540 5 O -0.072912 -0.026456 -0.004063 -0.000698 -0.000010 -0.000590 6 H 0.009521 -0.000872 -0.000173 0.000032 -0.000006 -0.000220 7 O 8.066190 -0.058614 0.000994 0.000488 0.001278 0.000955 8 C -0.058614 5.629467 0.217625 0.000774 0.077046 -0.064683 9 O 0.000994 0.217625 8.069888 0.224429 -0.039795 -0.006077 10 H 0.000488 0.000774 0.224429 0.455135 0.019225 0.000344 11 O 0.001278 0.077046 -0.039795 0.019225 8.643234 -0.006942 12 H 0.000955 -0.064683 -0.006077 0.000344 -0.006942 0.558850 13 H -0.003815 -0.001230 -0.000642 0.000016 -0.003173 -0.006646 14 H -0.007973 0.006774 0.000740 -0.000006 -0.009698 0.006174 15 C 0.011211 0.235157 -0.007098 0.001513 -0.227851 0.012618 16 C -0.000657 0.007301 -0.000302 -0.000125 -0.033648 0.005529 17 C -0.000107 0.020838 -0.000396 -0.000012 -0.026907 0.000180 18 C 0.000102 -0.004692 0.000149 -0.000006 0.004721 -0.000215 19 C -0.000934 0.018787 -0.000582 0.000020 -0.015665 0.000162 20 C -0.010824 -0.028663 0.001892 -0.000389 0.055399 -0.009339 21 H 0.000446 0.001311 0.000031 0.000000 0.000149 -0.000012 22 H -0.000004 -0.000036 0.000000 -0.000000 0.000006 -0.000000 23 H 0.000000 -0.000005 -0.000000 -0.000000 0.000001 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 25 H 0.000001 -0.000248 -0.000000 0.000000 -0.000370 0.000007 26 O -0.001245 0.148798 -0.045417 0.005381 -0.913072 0.024281 27 H -0.000430 -0.016471 0.011802 -0.001692 0.178823 -0.006220 28 H -0.000320 0.011318 -0.000301 0.000014 -0.025044 0.003906 13 14 15 16 17 18 1 C -0.159149 -0.033276 -2.953726 2.031597 -0.540912 0.308915 2 C 0.555852 0.466604 1.018565 -1.383325 -0.169614 -0.140766 3 C -0.118271 -0.075936 -1.208852 -0.003997 -0.034800 0.021727 4 C 0.029944 0.004026 0.059677 -0.010537 -0.008379 -0.005286 5 O 0.001168 -0.000194 0.001145 -0.000588 -0.000062 -0.000007 6 H -0.000063 -0.000016 0.000322 -0.000007 -0.000003 0.000000 7 O -0.003815 -0.007973 0.011211 -0.000657 -0.000107 0.000102 8 C -0.001230 0.006774 0.235157 0.007301 0.020838 -0.004692 9 O -0.000642 0.000740 -0.007098 -0.000302 -0.000396 0.000149 10 H 0.000016 -0.000006 0.001513 -0.000125 -0.000012 -0.000006 11 O -0.003173 -0.009698 -0.227851 -0.033648 -0.026907 0.004721 12 H -0.006646 0.006174 0.012618 0.005529 0.000180 -0.000215 13 H 0.547646 -0.034254 0.018394 -0.020259 -0.000765 -0.002070 14 H -0.034254 0.509242 -0.014888 0.022208 0.000167 0.000090 15 C 0.018394 -0.014888 11.154622 -3.407867 0.807233 -1.205912 16 C -0.020259 0.022208 -3.407867 12.201912 -0.909320 0.811862 17 C -0.000765 0.000167 0.807233 -0.909320 6.352164 0.160411 18 C -0.002070 0.000090 -1.205912 0.811862 0.160411 5.505215 19 C 0.020075 -0.014569 1.794830 -2.380654 0.829785 -0.302421 20 C 0.021626 -0.011690 -1.352174 -1.486636 -0.579180 0.589358 21 H -0.002906 -0.002113 -0.063982 0.049837 -0.005733 0.025583 22 H -0.000008 0.000021 0.016499 -0.007065 0.018026 -0.055764 23 H 0.000000 0.000000 0.005085 0.018513 -0.063283 0.412380 24 H -0.000000 -0.000000 0.009715 -0.041612 0.407424 -0.055734 25 H 0.000036 0.000032 -0.043311 0.417895 -0.097434 0.019913 26 O 0.009267 0.001577 0.230311 -0.074615 -0.019266 -0.006629 27 H 0.000802 0.002764 -0.005536 0.002679 0.008327 0.001358 28 H -0.004820 0.006981 -0.103820 0.126973 0.018124 0.003258 19 20 21 22 23 24 1 C -1.505764 0.728907 0.024124 0.000210 0.001389 0.002232 2 C 0.516826 0.215947 -0.031670 0.001420 0.000069 0.000254 3 C -0.024801 0.096909 -0.004566 -0.000402 0.000017 0.000040 4 C -0.004545 -0.097705 -0.000045 0.000038 0.000002 0.000002 5 O 0.000269 0.002551 0.000005 0.000000 -0.000000 -0.000000 6 H -0.000036 -0.000218 0.000001 0.000000 -0.000000 0.000000 7 O -0.000934 -0.010824 0.000446 -0.000004 0.000000 -0.000000 8 C 0.018787 -0.028663 0.001311 -0.000036 -0.000005 -0.000000 9 O -0.000582 0.001892 0.000031 0.000000 -0.000000 0.000000 10 H 0.000020 -0.000389 0.000000 -0.000000 -0.000000 0.000000 11 O -0.015665 0.055399 0.000149 0.000006 0.000001 0.000002 12 H 0.000162 -0.009339 -0.000012 -0.000000 -0.000000 -0.000000 13 H 0.020075 0.021626 -0.002906 -0.000008 0.000000 -0.000000 14 H -0.014569 -0.011690 -0.002113 0.000021 0.000000 -0.000000 15 C 1.794830 -1.352174 -0.063982 0.016499 0.005085 0.009715 16 C -2.380654 -1.486636 0.049837 -0.007065 0.018513 -0.041612 17 C 0.829785 -0.579180 -0.005733 0.018026 -0.063283 0.407424 18 C -0.302421 0.589358 0.025583 -0.055764 0.412380 -0.055734 19 C 8.516659 -1.265344 -0.090549 0.394719 -0.046549 0.013240 20 C -1.265344 9.623603 0.416070 -0.034822 0.005661 -0.002840 21 H -0.090549 0.416070 0.581760 -0.004464 -0.000400 0.000094 22 H 0.394719 -0.034822 -0.004464 0.587134 -0.004847 -0.000367 23 H -0.046549 0.005661 -0.000400 -0.004847 0.588425 -0.004887 24 H 0.013240 -0.002840 0.000094 -0.000367 -0.004887 0.586926 25 H -0.000938 0.017658 -0.000379 0.000081 -0.000346 -0.005045 26 O 0.006077 -0.060300 -0.000527 0.000018 0.000007 0.000061 27 H -0.007576 0.006928 0.000265 0.000002 -0.000000 -0.000001 28 H -0.024134 -0.083153 0.000338 0.000021 -0.000002 -0.000003 25 26 27 28 1 C 0.009646 -0.376640 0.218817 0.474080 2 C 0.011964 0.597715 -0.216707 -0.049758 3 C -0.001053 -0.458812 0.055484 -0.072459 4 C 0.000213 0.061498 -0.012355 0.009719 5 O 0.000000 0.000225 0.000225 0.000125 6 H 0.000000 -0.000027 0.000007 0.000002 7 O 0.000001 -0.001245 -0.000430 -0.000320 8 C -0.000248 0.148798 -0.016471 0.011318 9 O -0.000000 -0.045417 0.011802 -0.000301 10 H 0.000000 0.005381 -0.001692 0.000014 11 O -0.000370 -0.913072 0.178823 -0.025044 12 H 0.000007 0.024281 -0.006220 0.003906 13 H 0.000036 0.009267 0.000802 -0.004820 14 H 0.000032 0.001577 0.002764 0.006981 15 C -0.043311 0.230311 -0.005536 -0.103820 16 C 0.417895 -0.074615 0.002679 0.126973 17 C -0.097434 -0.019266 0.008327 0.018124 18 C 0.019913 -0.006629 0.001358 0.003258 19 C -0.000938 0.006077 -0.007576 -0.024134 20 C 0.017658 -0.060300 0.006928 -0.083153 21 H -0.000379 -0.000527 0.000265 0.000338 22 H 0.000081 0.000018 0.000002 0.000021 23 H -0.000346 0.000007 -0.000000 -0.000002 24 H -0.005045 0.000061 -0.000001 -0.000003 25 H 0.564113 0.000170 -0.000276 0.002078 26 O 0.000170 9.285830 0.034126 -0.042117 27 H -0.000276 0.034126 0.532561 0.011100 28 H 0.002078 -0.042117 0.011100 0.627760 Mulliken charges: 1 1 C -0.291715 2 C -0.219151 3 C -0.162769 4 C 0.417519 5 O -0.436037 6 H 0.310593 7 O -0.400945 8 C 0.310831 9 O -0.410100 10 H 0.312185 11 O -0.134439 12 H 0.141778 13 H 0.153243 14 H 0.177211 15 C 1.218120 16 C 0.064908 17 C -0.166506 18 C -0.085540 19 C -0.426385 20 C -0.759232 21 H 0.107332 22 H 0.089587 23 H 0.088767 24 H 0.090499 25 H 0.105592 26 O -0.406675 27 H 0.201195 28 H 0.110135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181580 2 C 0.111304 3 C -0.020991 4 C 0.417519 5 O -0.125444 7 O -0.400945 8 C 0.310831 9 O -0.097915 11 O 0.066756 15 C 1.218120 16 C 0.170500 17 C -0.076007 18 C 0.003227 19 C -0.336798 20 C -0.651900 26 O -0.406675 Electronic spatial extent (au): = 4558.8814 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1014 Y= -0.2322 Z= 1.0517 Tot= 2.3613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9494 YY= -92.7558 ZZ= -94.8349 XY= 4.1526 XZ= -0.5506 YZ= -2.8783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2307 YY= -2.5758 ZZ= -4.6549 XY= 4.1526 XZ= -0.5506 YZ= -2.8783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.1311 YYY= 8.4009 ZZZ= -4.8977 XYY= 43.9533 XXY= -1.0001 XXZ= -16.6648 XZZ= 26.3280 YZZ= 14.4464 YYZ= -2.5352 XYZ= -32.3836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4122.9883 YYYY= -1002.5040 ZZZZ= -284.8481 XXXY= -148.1623 XXXZ= -33.2707 YYYX= 29.0761 YYYZ= -37.6160 ZZZX= -19.8387 ZZZY= -15.5852 XXYY= -745.6501 XXZZ= -882.2500 YYZZ= -208.2133 XXYZ= -41.1667 YYXZ= -3.0312 ZZXY= 26.4329 N-N= 1.084984042167D+03 E-N=-4.048018040589D+03 KE= 7.993742433185D+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 -0.013539872 -0.028834766 -0.016963442 2 6 0.013107475 -0.002956277 -0.012565366 3 6 0.020520493 -0.018913137 0.025464507 4 6 -0.041394051 -0.025085109 0.106863685 5 8 -0.032835904 -0.015403693 -0.007094949 6 1 -0.019297934 -0.011269519 -0.063176468 7 8 0.080738032 0.044704031 -0.049139388 8 6 0.047924278 -0.044005593 0.029208570 9 8 0.001214939 0.012854836 -0.038000530 10 1 -0.040839780 0.051982364 0.003837308 11 8 0.492779719 -0.114408387 0.260355532 12 1 0.005830055 0.001459894 -0.001487775 13 1 0.002603581 -0.000912907 0.002512366 14 1 0.000702506 0.002584196 0.002577117 15 6 -0.007574254 0.001396839 -0.002037783 16 6 -0.023386071 0.001294403 0.011407801 17 6 0.007711183 0.000276905 0.024511734 18 6 0.020308410 -0.000175033 0.009846629 19 6 0.016939704 -0.000408764 -0.017423198 20 6 -0.011404742 -0.000475699 -0.026258322 21 1 -0.006306034 0.000053505 -0.007862650 22 1 0.003561759 -0.000010281 -0.003037928 23 1 0.004475248 -0.000048935 0.001699869 24 1 0.001052872 0.000063013 0.004677801 25 1 -0.003119471 -0.001063917 0.004303273 26 8 -0.271988563 0.215598630 -0.257639141 27 1 -0.251031929 -0.068391842 0.019643043 28 1 0.003248350 0.000095243 -0.004222293 ------------------------------------------------------------------- Cartesian Forces: Max 0.492779719 RMS 0.086392073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.315869531 RMS 0.039419827 Search for a local minimum. Step number 1 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.00369 Eigenvalues --- 0.00448 0.00579 0.01154 0.01249 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01825 0.03631 0.03862 Eigenvalues --- 0.04541 0.04951 0.05287 0.05595 0.06067 Eigenvalues --- 0.06511 0.07655 0.08192 0.09170 0.14219 Eigenvalues --- 0.14914 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18027 0.18721 Eigenvalues --- 0.19167 0.22000 0.22000 0.22140 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27512 Eigenvalues --- 0.27659 0.28028 0.28519 0.28519 0.31671 Eigenvalues --- 0.32377 0.32377 0.33047 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.39877 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.69610 0.72762 0.74643 RFO step: Lambda=-3.19180837D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.03224733 RMS(Int)= 0.00128283 Iteration 2 RMS(Cart)= 0.00254132 RMS(Int)= 0.00014356 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00014351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01799 0.00000 0.01135 0.01145 2.92163 R2 2.91018 -0.00207 0.00000 -0.00154 -0.00154 2.90864 R3 2.83459 -0.04248 0.00000 -0.02876 -0.02870 2.80588 R4 2.05980 0.00302 0.00000 0.00203 0.00203 2.06183 R5 2.91018 0.02575 0.00000 0.01329 0.01326 2.92344 R6 2.05980 -0.00114 0.00000 -0.00076 -0.00076 2.05904 R7 2.05980 -0.00158 0.00000 -0.00106 -0.00106 2.05874 R8 2.91018 -0.01255 0.00000 -0.00931 -0.00931 2.90086 R9 2.91018 -0.01746 0.00000 -0.01390 -0.01395 2.89622 R10 2.05980 0.00444 0.00000 0.00298 0.00298 2.06278 R11 2.83459 -0.08583 0.00000 -0.05990 -0.05990 2.77469 R12 2.40940 -0.10449 0.00000 -0.04400 -0.04400 2.36540 R13 1.98421 -0.06318 0.00000 -0.03948 -0.03948 1.94473 R14 2.83459 -0.07467 0.00000 -0.05211 -0.05211 2.78248 R15 2.40940 -0.01493 0.00000 -0.00424 -0.00431 2.40509 R16 1.98421 -0.06297 0.00000 -0.03936 -0.03936 1.94485 R17 2.95828 0.31587 0.00000 0.21764 0.21740 3.17569 R18 1.56660 0.25695 0.00000 0.10706 0.10768 1.67427 R19 2.69191 -0.02471 0.00000 -0.01499 -0.01499 2.67693 R20 2.69191 -0.01986 0.00000 -0.01199 -0.01199 2.67992 R21 2.69191 -0.03086 0.00000 -0.01883 -0.01883 2.67308 R22 2.05980 -0.00517 0.00000 -0.00347 -0.00347 2.05633 R23 2.69191 -0.02906 0.00000 -0.01779 -0.01779 2.67412 R24 2.05980 -0.00479 0.00000 -0.00322 -0.00322 2.05658 R25 2.69191 -0.03208 0.00000 -0.01958 -0.01958 2.67233 R26 2.05980 -0.00479 0.00000 -0.00322 -0.00322 2.05658 R27 2.69191 -0.02686 0.00000 -0.01630 -0.01630 2.67561 R28 2.05980 -0.00468 0.00000 -0.00315 -0.00315 2.05665 R29 2.05980 -0.00888 0.00000 -0.00597 -0.00597 2.05383 R30 1.98421 0.11181 0.00000 0.08201 0.08186 2.06608 A1 1.91063 0.02311 0.00000 0.01679 0.01668 1.92731 A2 1.91063 0.00345 0.00000 0.00151 0.00169 1.91232 A3 1.91063 -0.01149 0.00000 -0.00482 -0.00480 1.90583 A4 1.91063 -0.01429 0.00000 -0.00723 -0.00730 1.90333 A5 1.91063 -0.00288 0.00000 -0.00367 -0.00366 1.90698 A6 1.91063 0.00209 0.00000 -0.00258 -0.00268 1.90795 A7 1.91063 0.02889 0.00000 0.02635 0.02652 1.93715 A8 1.91063 -0.01295 0.00000 -0.01159 -0.01160 1.89904 A9 1.91063 -0.00007 0.00000 0.00121 0.00119 1.91182 A10 1.91063 -0.01445 0.00000 -0.01020 -0.01015 1.90048 A11 1.91063 -0.00536 0.00000 -0.00787 -0.00810 1.90254 A12 1.91063 0.00393 0.00000 0.00210 0.00206 1.91269 A13 1.91063 0.00084 0.00000 0.00186 0.00194 1.91257 A14 1.91063 0.02583 0.00000 0.01487 0.01481 1.92544 A15 1.91063 -0.01123 0.00000 -0.00572 -0.00572 1.90491 A16 1.91063 -0.01593 0.00000 -0.00966 -0.00970 1.90093 A17 1.91063 0.00361 0.00000 0.00005 0.00002 1.91065 A18 1.91063 -0.00313 0.00000 -0.00141 -0.00137 1.90927 A19 2.09440 -0.03302 0.00000 -0.02603 -0.02603 2.06837 A20 2.09440 0.02083 0.00000 0.01642 0.01642 2.11082 A21 2.09440 0.01219 0.00000 0.00961 0.00961 2.10400 A22 2.09440 -0.04433 0.00000 -0.04151 -0.04151 2.05289 A23 2.09440 -0.01859 0.00000 -0.01433 -0.01429 2.08010 A24 2.09440 0.00285 0.00000 0.00159 0.00147 2.09587 A25 2.09440 0.01575 0.00000 0.01274 0.01278 2.10717 A26 2.09440 -0.04061 0.00000 -0.03802 -0.03802 2.05637 A27 2.16946 -0.02880 0.00000 -0.02036 -0.02011 2.14934 A28 1.94641 0.03620 0.00000 0.04201 0.04138 1.98779 A29 2.09440 -0.01521 0.00000 -0.01206 -0.01206 2.08233 A30 2.09440 0.02503 0.00000 0.01966 0.01966 2.11406 A31 2.09440 -0.00982 0.00000 -0.00760 -0.00760 2.08679 A32 2.09440 0.00532 0.00000 0.00437 0.00437 2.09876 A33 2.09440 -0.00394 0.00000 -0.00338 -0.00338 2.09101 A34 2.09440 -0.00138 0.00000 -0.00098 -0.00099 2.09341 A35 2.09440 0.00160 0.00000 0.00104 0.00105 2.09544 A36 2.09440 -0.00098 0.00000 -0.00070 -0.00070 2.09370 A37 2.09440 -0.00061 0.00000 -0.00035 -0.00035 2.09405 A38 2.09440 -0.00190 0.00000 -0.00188 -0.00188 2.09252 A39 2.09440 0.00107 0.00000 0.00104 0.00104 2.09544 A40 2.09440 0.00084 0.00000 0.00083 0.00083 2.09523 A41 2.09440 0.00168 0.00000 0.00132 0.00131 2.09571 A42 2.09440 -0.00083 0.00000 -0.00065 -0.00065 2.09374 A43 2.09440 -0.00084 0.00000 -0.00066 -0.00066 2.09373 A44 2.09440 0.00313 0.00000 0.00275 0.00274 2.09714 A45 2.09440 0.00334 0.00000 0.00322 0.00322 2.09762 A46 2.09440 -0.00647 0.00000 -0.00597 -0.00597 2.08843 A47 2.01837 -0.02760 0.00000 -0.01724 -0.01755 2.00083 A48 1.91063 0.00368 0.00000 0.01915 0.01993 1.93056 D1 3.14159 0.00762 0.00000 0.00302 0.00306 -3.13853 D2 -1.04720 -0.00032 0.00000 -0.00043 -0.00043 -1.04763 D3 1.04720 -0.00347 0.00000 -0.00421 -0.00425 1.04295 D4 1.04720 0.00886 0.00000 0.00066 0.00066 1.04786 D5 3.14159 0.00092 0.00000 -0.00279 -0.00283 3.13876 D6 -1.04720 -0.00223 0.00000 -0.00657 -0.00665 -1.05385 D7 -1.04720 0.01122 0.00000 0.00585 0.00584 -1.04136 D8 1.04720 0.00328 0.00000 0.00240 0.00236 1.04955 D9 -3.14159 0.00013 0.00000 -0.00138 -0.00147 3.14013 D10 3.14159 -0.00389 0.00000 -0.00203 -0.00207 3.13952 D11 0.00000 -0.00413 0.00000 -0.00236 -0.00240 -0.00240 D12 -1.04720 0.00573 0.00000 0.00567 0.00572 -1.04148 D13 2.09440 0.00549 0.00000 0.00535 0.00539 2.09979 D14 1.04720 -0.00221 0.00000 -0.00416 -0.00417 1.04303 D15 -2.09440 -0.00245 0.00000 -0.00449 -0.00450 -2.09889 D16 -0.54341 0.00035 0.00000 0.01456 0.01482 -0.52859 D17 -0.00000 0.03607 0.00000 0.00332 0.00282 0.00282 D18 -2.63780 -0.02132 0.00000 -0.00251 -0.00216 -2.63996 D19 -2.09440 0.01440 0.00000 -0.01375 -0.01416 -2.10856 D20 1.55099 -0.01033 0.00000 0.00799 0.00833 1.55932 D21 2.09440 0.02539 0.00000 -0.00325 -0.00367 2.09073 D22 3.14159 -0.01169 0.00000 -0.01182 -0.01187 3.12973 D23 -1.04720 -0.01486 0.00000 -0.01340 -0.01344 -1.06064 D24 1.04720 -0.00975 0.00000 -0.00952 -0.00957 1.03763 D25 1.04720 -0.00467 0.00000 -0.00752 -0.00752 1.03968 D26 3.14159 -0.00785 0.00000 -0.00910 -0.00910 3.13250 D27 -1.04720 -0.00274 0.00000 -0.00522 -0.00522 -1.05242 D28 -1.04720 0.00264 0.00000 0.00098 0.00094 -1.04626 D29 1.04720 -0.00053 0.00000 -0.00060 -0.00064 1.04656 D30 3.14159 0.00458 0.00000 0.00328 0.00323 -3.13836 D31 -2.64108 0.01212 0.00000 0.00779 0.00776 -2.63332 D32 0.50051 0.01115 0.00000 0.00644 0.00640 0.50692 D33 1.54771 -0.01028 0.00000 -0.00565 -0.00560 1.54211 D34 -1.59388 -0.01125 0.00000 -0.00700 -0.00695 -1.60083 D35 -0.54668 0.00110 0.00000 0.00196 0.00194 -0.54474 D36 2.59491 0.00013 0.00000 0.00061 0.00059 2.59550 D37 -2.59267 -0.01243 0.00000 -0.01244 -0.01241 -2.60508 D38 0.54892 -0.00691 0.00000 -0.00239 -0.00242 0.54649 D39 -0.49828 -0.00533 0.00000 -0.00697 -0.00698 -0.50525 D40 2.64331 0.00019 0.00000 0.00309 0.00301 2.64632 D41 1.59612 -0.01258 0.00000 -0.01368 -0.01366 1.58246 D42 -1.54548 -0.00706 0.00000 -0.00362 -0.00368 -1.54915 D43 3.14159 0.00005 0.00000 0.00007 0.00008 -3.14152 D44 -0.00000 0.00102 0.00000 0.00142 0.00142 0.00142 D45 -3.14159 0.00316 0.00000 0.00558 0.00557 -3.13602 D46 0.00000 -0.00237 0.00000 -0.00448 -0.00448 -0.00448 D47 -0.04925 -0.00488 0.00000 -0.00107 -0.00088 -0.05013 D48 -0.76984 0.02453 0.00000 0.02735 0.02705 -0.74279 D49 3.09234 0.00065 0.00000 0.00899 0.00926 3.10160 D50 2.37175 0.03005 0.00000 0.03741 0.03719 2.40894 D51 0.04731 0.01100 0.00000 -0.00351 -0.00386 0.04346 D52 -3.14159 -0.00015 0.00000 -0.00020 -0.00020 3.14139 D53 0.00000 0.00031 0.00000 0.00041 0.00041 0.00041 D54 -0.00000 0.00009 0.00000 0.00013 0.00013 0.00013 D55 3.14159 0.00055 0.00000 0.00074 0.00074 -3.14085 D56 -3.14159 0.00030 0.00000 0.00041 0.00041 -3.14118 D57 -0.00000 0.00018 0.00000 0.00024 0.00024 0.00024 D58 0.00000 0.00006 0.00000 0.00008 0.00008 0.00008 D59 3.14159 -0.00006 0.00000 -0.00009 -0.00009 3.14150 D60 -0.00000 -0.00017 0.00000 -0.00022 -0.00022 -0.00022 D61 -3.14159 0.00006 0.00000 0.00008 0.00008 -3.14151 D62 3.14159 -0.00063 0.00000 -0.00083 -0.00083 3.14076 D63 0.00000 -0.00040 0.00000 -0.00054 -0.00054 -0.00054 D64 -0.00000 0.00008 0.00000 0.00011 0.00011 0.00011 D65 3.14159 0.00014 0.00000 0.00019 0.00019 -3.14140 D66 3.14159 -0.00014 0.00000 -0.00019 -0.00019 3.14140 D67 -0.00000 -0.00008 0.00000 -0.00011 -0.00011 -0.00011 D68 0.00000 0.00007 0.00000 0.00010 0.00010 0.00010 D69 3.14159 0.00002 0.00000 0.00002 0.00002 -3.14157 D70 -3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D71 0.00000 -0.00004 0.00000 -0.00006 -0.00006 -0.00006 D72 -0.00000 -0.00015 0.00000 -0.00019 -0.00019 -0.00019 D73 3.14159 -0.00002 0.00000 -0.00002 -0.00002 3.14157 D74 3.14159 -0.00009 0.00000 -0.00012 -0.00012 3.14148 D75 0.00000 0.00004 0.00000 0.00005 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.315870 0.000450 NO RMS Force 0.039420 0.000300 NO Maximum Displacement 0.127453 0.001800 NO RMS Displacement 0.032380 0.001200 NO Predicted change in Energy=-1.260573D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021583 -0.006967 -0.002537 2 6 0 0.014702 -0.015924 1.543069 3 6 0 1.471666 -0.018767 2.063175 4 6 0 1.469995 -0.010503 3.598223 5 8 0 2.598811 0.616826 4.296894 6 1 0 2.583778 0.614606 5.325888 7 8 0 0.528697 -0.524613 4.243548 8 6 0 2.209005 -1.270098 1.573876 9 8 0 3.274458 -1.848367 2.409610 10 1 0 3.759194 -2.685627 2.058578 11 8 0 1.906536 -1.791395 0.452903 12 1 0 1.984904 0.871526 1.695060 13 1 0 -0.489613 0.876927 1.911449 14 1 0 -0.496334 -0.903524 1.914393 15 6 0 -1.476187 0.000190 -0.505697 16 6 0 -1.727684 0.011471 -1.899717 17 6 0 -3.056708 0.017957 -2.384034 18 6 0 -4.142053 0.012920 -1.476033 19 6 0 -3.895917 0.001523 -0.083527 20 6 0 -2.565872 -0.004721 0.401897 21 1 0 -2.384500 -0.013454 1.473460 22 1 0 -4.729796 -0.002381 0.615831 23 1 0 -5.164560 0.017733 -1.848655 24 1 0 -3.244494 0.026546 -3.455970 25 1 0 -0.894506 0.014574 -2.599645 26 8 0 0.665427 -1.215965 -0.523116 27 1 0 1.034816 -1.833285 0.300181 28 1 0 0.490158 0.884563 -0.368237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546059 0.000000 3 C 2.548940 1.547016 0.000000 4 C 3.897472 2.518246 1.535071 0.000000 5 O 5.073529 3.829039 2.581461 1.468302 0.000000 6 H 5.963756 4.615998 3.504748 2.148512 1.029106 7 O 4.312773 2.795629 2.428806 1.251717 2.364551 8 C 3.009335 2.527620 1.532616 2.496136 3.335755 9 O 4.480301 3.838587 2.591816 2.836658 3.177344 10 H 5.071261 4.627557 3.513538 3.842815 4.154846 11 O 2.666318 2.814213 2.433988 3.640767 4.588578 12 H 2.771205 2.166186 1.091578 2.159893 2.685386 13 H 2.159552 1.089596 2.161458 2.733642 3.911057 14 H 2.168830 1.089437 2.162858 2.738470 4.191384 15 C 1.539186 2.533862 3.910153 5.051956 6.328565 16 C 2.551551 3.858684 5.093257 6.360266 7.581755 17 C 3.857995 4.985664 6.347060 7.501949 8.773730 18 C 4.376055 5.137551 6.636327 7.565957 8.895541 19 C 3.875190 4.235453 5.780976 6.507568 7.858001 20 C 2.576233 2.821660 4.365977 5.148277 6.498560 21 H 2.786035 2.400214 3.901001 4.401336 5.762155 22 H 4.748649 4.834275 6.368139 6.879835 8.224483 23 H 5.464336 6.191097 7.703456 8.584089 9.919507 24 H 4.723821 5.967794 7.259834 8.484658 9.726231 25 H 2.739968 4.241423 5.228936 6.633631 7.754239 26 O 1.484810 2.476422 2.961791 4.368742 5.507232 27 H 2.131444 2.426562 2.567384 3.793283 4.941947 28 H 1.091073 2.165647 2.773288 4.182586 5.126554 6 7 8 9 10 6 H 0.000000 7 O 2.587014 0.000000 8 C 4.215467 3.241348 0.000000 9 O 3.879169 3.557366 1.472426 0.000000 10 H 4.790455 4.458720 2.154471 1.029173 0.000000 11 O 5.476631 4.227549 1.272721 2.388129 2.609633 12 H 3.688845 3.250313 2.156724 3.093759 3.991689 13 H 4.601407 2.905161 3.464998 4.673716 5.546692 14 H 4.840466 2.572786 2.751215 3.918780 4.615864 15 C 7.132196 5.181729 4.418019 5.872376 6.418592 16 C 8.435749 6.566457 5.404238 6.859353 7.283424 17 C 9.571519 7.554757 6.712068 8.157564 8.573370 18 C 9.584622 7.403949 7.161286 8.577135 9.066716 19 C 8.463102 6.211088 6.452447 7.813584 8.391073 20 C 7.151794 4.960336 5.076825 6.445106 7.066704 21 H 6.318185 4.052332 4.763352 6.022216 6.725165 22 H 8.720876 6.409743 7.118420 8.407936 9.019106 23 H 10.576723 8.355971 8.230533 9.634945 10.109798 24 H 10.556307 8.592051 7.531354 8.967557 9.317606 25 H 8.675977 7.010387 5.357278 6.778159 7.116674 26 O 6.421987 4.818481 2.604407 3.975910 4.289108 27 H 5.800792 4.185561 1.821592 3.076673 3.352713 28 H 6.072824 4.822430 3.371765 4.789328 5.415005 11 12 13 14 15 11 O 0.000000 12 H 2.939429 0.000000 13 H 3.871541 2.483966 0.000000 14 H 2.949246 3.058668 1.780466 0.000000 15 C 3.946074 4.193055 2.754013 2.762906 0.000000 16 C 4.689638 5.238838 4.099612 4.111068 1.416570 17 C 5.996311 6.541057 5.077300 5.087348 2.454895 18 C 6.600134 6.952168 5.055874 5.062226 2.836998 19 C 6.096784 6.205186 4.043411 4.045734 2.456282 20 C 4.816351 4.811407 2.714204 2.716336 1.418155 21 H 4.755587 4.463630 2.138974 2.133499 2.177678 22 H 6.875174 6.856796 4.520062 4.518907 3.441483 23 H 7.653137 8.025068 6.060670 6.066431 3.925295 24 H 6.716942 7.388756 6.092759 6.103951 3.439727 25 H 4.519447 5.241169 4.610592 4.623633 2.173287 26 O 1.680501 3.319479 3.411953 2.718227 2.462893 27 H 0.885988 3.188158 3.502187 2.411339 3.211885 28 H 3.137060 2.547868 2.481326 3.062813 2.160445 16 17 18 19 20 16 C 0.000000 17 C 1.414534 0.000000 18 C 2.451262 1.415084 0.000000 19 C 2.828406 2.448851 1.414138 0.000000 20 C 2.449540 2.828929 2.451791 1.415873 0.000000 21 H 3.436619 3.915751 3.433540 2.169980 1.086839 22 H 3.916740 3.434942 2.172918 1.088334 2.174475 23 H 3.437260 2.174781 1.088297 2.173797 3.437829 24 H 2.173215 1.088295 2.173924 3.434873 3.917224 25 H 1.088161 2.172928 3.436432 3.916566 3.435562 26 O 3.021359 4.340491 5.052729 4.741453 3.572681 27 H 3.984230 5.231890 5.776104 5.275024 4.039671 28 H 2.833116 4.170695 4.841937 4.483132 3.274637 21 22 23 24 25 21 H 0.000000 22 H 2.497211 0.000000 23 H 4.331991 2.502622 0.000000 24 H 5.004046 4.334342 2.504035 0.000000 25 H 4.337171 5.004900 4.335592 2.501176 0.000000 26 O 3.838542 5.646097 6.104736 5.043109 2.873950 27 H 4.047233 6.056616 6.817333 5.990004 3.942823 28 H 3.530148 5.385441 5.909219 4.921170 2.766470 26 27 28 26 O 0.000000 27 H 1.093321 0.000000 28 H 2.113510 2.851339 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613073 0.539571 0.619286 2 6 0 0.400306 -0.557514 0.219578 3 6 0 1.847640 -0.121506 0.548791 4 6 0 2.823721 -1.239049 0.155338 5 8 0 4.078534 -1.370158 0.906449 6 1 0 4.722857 -2.123902 0.631175 7 8 0 2.558972 -2.023902 -0.783122 8 6 0 2.209745 1.150108 -0.226315 9 8 0 3.608619 1.371585 -0.628980 10 1 0 3.829240 2.234763 -1.144196 11 8 0 1.309388 2.005202 -0.505580 12 1 0 1.928385 0.071667 1.620102 13 1 0 0.170891 -1.466654 0.774602 14 1 0 0.323056 -0.752874 -0.849412 15 6 0 -2.048179 0.090845 0.290337 16 6 0 -3.129976 0.957103 0.583565 17 6 0 -4.456853 0.564976 0.289383 18 6 0 -4.708984 -0.696433 -0.300310 19 6 0 -3.632248 -1.564535 -0.594969 20 6 0 -2.303904 -1.172739 -0.300529 21 1 0 -1.481489 -1.845256 -0.529819 22 1 0 -3.824854 -2.534930 -1.048520 23 1 0 -5.729827 -0.998048 -0.526804 24 1 0 -5.284407 1.234246 0.516582 25 1 0 -2.938199 1.927845 1.036310 26 8 0 -0.313134 1.788707 -0.125265 27 1 0 0.548203 1.647029 -0.783579 28 1 0 -0.532043 0.729657 1.690614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1249648 0.2659196 0.2282974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.8759823855 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.11D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.04D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001406 0.000692 0.001718 Ang= 0.27 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) = -802.491099424 A.U. after 16 cycles NFock= 16 Conv=0.16D-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 -0.007440200 -0.038563399 -0.014416606 2 6 0.010410725 -0.001301120 -0.013368516 3 6 0.013212688 -0.013606759 0.022290880 4 6 -0.025475145 -0.013614833 0.090541609 5 8 -0.030270921 -0.014229811 -0.009536204 6 1 -0.015925708 -0.009729839 -0.050784629 7 8 0.060713297 0.033109872 -0.038914715 8 6 0.043324902 -0.052439725 0.000676472 9 8 -0.012277632 0.016411108 -0.036551473 10 1 -0.033998874 0.040490435 0.001820932 11 8 0.369049599 -0.082359591 0.238984326 12 1 0.006373733 -0.001463445 -0.001474195 13 1 0.001803574 -0.001003861 0.004094880 14 1 -0.000558857 0.002459198 0.002113357 15 6 -0.005891002 0.003677043 0.001424831 16 6 -0.017677330 0.001334105 0.007983282 17 6 0.006152067 -0.000021931 0.018205564 18 6 0.014309387 -0.000253823 0.007632542 19 6 0.012326200 -0.000492522 -0.012721073 20 6 -0.006890338 0.000120872 -0.021592397 21 1 -0.004184138 0.000179923 -0.004786643 22 1 0.002597099 -0.000046951 -0.002073309 23 1 0.003211747 -0.000038209 0.001281492 24 1 0.000772117 0.000048392 0.003330241 25 1 -0.002096996 -0.001145748 0.003408930 26 8 -0.211085511 0.152156204 -0.167921139 27 1 -0.173200734 -0.020497029 -0.025741667 28 1 0.002716251 0.000821442 -0.003906771 ------------------------------------------------------------------- Cartesian Forces: Max 0.369049599 RMS 0.065529569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238172120 RMS 0.029793242 Search for a local minimum. Step number 2 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.26D-01 DEPred=-1.26D-01 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2058D-01 Trust test= 9.96D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06595255 RMS(Int)= 0.01619283 Iteration 2 RMS(Cart)= 0.03050192 RMS(Int)= 0.00092056 Iteration 3 RMS(Cart)= 0.00057107 RMS(Int)= 0.00085175 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00085175 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92163 0.01018 0.02290 0.00000 0.02338 2.94500 R2 2.90864 -0.00315 -0.00308 0.00000 -0.00308 2.90556 R3 2.80588 -0.04284 -0.05741 0.00000 -0.05712 2.74877 R4 2.06183 0.00325 0.00406 0.00000 0.00406 2.06589 R5 2.92344 0.01671 0.02652 0.00000 0.02636 2.94980 R6 2.05904 -0.00027 -0.00153 0.00000 -0.00153 2.05751 R7 2.05874 -0.00102 -0.00213 0.00000 -0.00213 2.05661 R8 2.90086 -0.00870 -0.01863 0.00000 -0.01863 2.88224 R9 2.89622 -0.01314 -0.02791 0.00000 -0.02817 2.86805 R10 2.06278 0.00230 0.00597 0.00000 0.00597 2.06875 R11 2.77469 -0.07446 -0.11980 0.00000 -0.11980 2.65489 R12 2.36540 -0.07932 -0.08800 0.00000 -0.08800 2.27740 R13 1.94473 -0.05052 -0.07897 0.00000 -0.07897 1.86576 R14 2.78248 -0.07555 -0.10422 0.00000 -0.10422 2.67827 R15 2.40509 -0.04030 -0.00861 0.00000 -0.00895 2.39615 R16 1.94485 -0.04957 -0.07872 0.00000 -0.07872 1.86614 R17 3.17569 0.23817 0.43480 0.00000 0.43171 3.60740 R18 1.67427 0.18686 0.21536 0.00000 0.21960 1.89387 R19 2.67693 -0.01842 -0.02997 0.00000 -0.02997 2.64696 R20 2.67992 -0.01630 -0.02398 0.00000 -0.02399 2.65594 R21 2.67308 -0.02288 -0.03766 0.00000 -0.03765 2.63543 R22 2.05633 -0.00380 -0.00695 0.00000 -0.00695 2.04938 R23 2.67412 -0.02077 -0.03559 0.00000 -0.03558 2.63854 R24 2.05658 -0.00341 -0.00644 0.00000 -0.00644 2.05014 R25 2.67233 -0.02359 -0.03916 0.00000 -0.03917 2.63317 R26 2.05658 -0.00346 -0.00644 0.00000 -0.00644 2.05015 R27 2.67561 -0.01947 -0.03261 0.00000 -0.03262 2.64299 R28 2.05665 -0.00332 -0.00630 0.00000 -0.00630 2.05036 R29 2.05383 -0.00542 -0.01195 0.00000 -0.01195 2.04188 R30 2.06608 0.05647 0.16373 0.00000 0.16505 2.23112 A1 1.92731 0.01228 0.03336 0.00000 0.03263 1.95995 A2 1.91232 0.00284 0.00338 0.00000 0.00435 1.91667 A3 1.90583 -0.00612 -0.00960 0.00000 -0.00941 1.89643 A4 1.90333 -0.00542 -0.01460 0.00000 -0.01494 1.88839 A5 1.90698 -0.00235 -0.00731 0.00000 -0.00724 1.89973 A6 1.90795 -0.00134 -0.00537 0.00000 -0.00604 1.90191 A7 1.93715 0.02361 0.05304 0.00000 0.05415 1.99130 A8 1.89904 -0.00827 -0.02319 0.00000 -0.02324 1.87580 A9 1.91182 -0.00148 0.00237 0.00000 0.00217 1.91399 A10 1.90048 -0.01072 -0.02030 0.00000 -0.01994 1.88054 A11 1.90254 -0.00576 -0.01619 0.00000 -0.01766 1.88488 A12 1.91269 0.00249 0.00411 0.00000 0.00385 1.91654 A13 1.91257 -0.00101 0.00387 0.00000 0.00430 1.91687 A14 1.92544 0.01578 0.02962 0.00000 0.02903 1.95447 A15 1.90491 -0.00417 -0.01144 0.00000 -0.01130 1.89362 A16 1.90093 -0.00813 -0.01940 0.00000 -0.01959 1.88134 A17 1.91065 0.00134 0.00003 0.00000 -0.00023 1.91042 A18 1.90927 -0.00385 -0.00273 0.00000 -0.00240 1.90686 A19 2.06837 -0.02907 -0.05206 0.00000 -0.05206 2.01631 A20 2.11082 0.01726 0.03284 0.00000 0.03284 2.14365 A21 2.10400 0.01180 0.01921 0.00000 0.01921 2.12321 A22 2.05289 -0.03762 -0.08302 0.00000 -0.08302 1.96987 A23 2.08010 -0.01715 -0.02859 0.00000 -0.02831 2.05179 A24 2.09587 0.00424 0.00295 0.00000 0.00215 2.09802 A25 2.10717 0.01289 0.02555 0.00000 0.02581 2.13298 A26 2.05637 -0.03592 -0.07605 0.00000 -0.07605 1.98033 A27 2.14934 -0.01739 -0.04023 0.00000 -0.03873 2.11061 A28 1.98779 0.03145 0.08277 0.00000 0.07951 2.06730 A29 2.08233 -0.01074 -0.02413 0.00000 -0.02412 2.05821 A30 2.11406 0.01774 0.03933 0.00000 0.03933 2.15339 A31 2.08679 -0.00700 -0.01520 0.00000 -0.01521 2.07159 A32 2.09876 0.00385 0.00874 0.00000 0.00875 2.10752 A33 2.09101 -0.00323 -0.00677 0.00000 -0.00678 2.08424 A34 2.09341 -0.00062 -0.00197 0.00000 -0.00198 2.09143 A35 2.09544 0.00120 0.00209 0.00000 0.00211 2.09756 A36 2.09370 -0.00079 -0.00140 0.00000 -0.00141 2.09229 A37 2.09405 -0.00041 -0.00070 0.00000 -0.00071 2.09334 A38 2.09252 -0.00175 -0.00375 0.00000 -0.00374 2.08878 A39 2.09544 0.00098 0.00209 0.00000 0.00209 2.09752 A40 2.09523 0.00077 0.00166 0.00000 0.00166 2.09688 A41 2.09571 0.00105 0.00263 0.00000 0.00262 2.09833 A42 2.09374 -0.00044 -0.00130 0.00000 -0.00130 2.09244 A43 2.09373 -0.00061 -0.00132 0.00000 -0.00132 2.09241 A44 2.09714 0.00266 0.00549 0.00000 0.00547 2.10261 A45 2.09762 0.00209 0.00644 0.00000 0.00645 2.10407 A46 2.08843 -0.00475 -0.01193 0.00000 -0.01192 2.07651 A47 2.00083 -0.02205 -0.03509 0.00000 -0.03653 1.96430 A48 1.93056 0.00514 0.03986 0.00000 0.04395 1.97451 D1 -3.13853 0.00514 0.00612 0.00000 0.00623 -3.13231 D2 -1.04763 0.00109 -0.00086 0.00000 -0.00083 -1.04846 D3 1.04295 -0.00175 -0.00850 0.00000 -0.00875 1.03419 D4 1.04786 0.00233 0.00132 0.00000 0.00106 1.04892 D5 3.13876 -0.00172 -0.00566 0.00000 -0.00600 3.13277 D6 -1.05385 -0.00456 -0.01330 0.00000 -0.01392 -1.06777 D7 -1.04136 0.00597 0.01168 0.00000 0.01150 -1.02985 D8 1.04955 0.00192 0.00471 0.00000 0.00444 1.05400 D9 3.14013 -0.00092 -0.00293 0.00000 -0.00348 3.13665 D10 3.13952 -0.00295 -0.00415 0.00000 -0.00434 3.13518 D11 -0.00240 -0.00322 -0.00481 0.00000 -0.00501 -0.00741 D12 -1.04148 0.00473 0.01144 0.00000 0.01171 -1.02977 D13 2.09979 0.00445 0.01078 0.00000 0.01104 2.11082 D14 1.04303 -0.00153 -0.00834 0.00000 -0.00839 1.03463 D15 -2.09889 -0.00180 -0.00900 0.00000 -0.00906 -2.10796 D16 -0.52859 0.00398 0.02964 0.00000 0.03118 -0.49741 D17 0.00282 0.01707 0.00563 0.00000 0.00253 0.00535 D18 -2.63996 -0.00947 -0.00432 0.00000 -0.00222 -2.64219 D19 -2.10856 0.00362 -0.02832 0.00000 -0.03087 -2.13942 D20 1.55932 -0.00259 0.01667 0.00000 0.01867 1.57799 D21 2.09073 0.01051 -0.00733 0.00000 -0.00998 2.08075 D22 3.12973 -0.00764 -0.02374 0.00000 -0.02394 3.10578 D23 -1.06064 -0.00849 -0.02689 0.00000 -0.02713 -1.08777 D24 1.03763 -0.00613 -0.01914 0.00000 -0.01937 1.01826 D25 1.03968 -0.00508 -0.01504 0.00000 -0.01507 1.02461 D26 3.13250 -0.00592 -0.01819 0.00000 -0.01825 3.11424 D27 -1.05242 -0.00356 -0.01045 0.00000 -0.01049 -1.06291 D28 -1.04626 0.00162 0.00187 0.00000 0.00160 -1.04467 D29 1.04656 0.00077 -0.00128 0.00000 -0.00159 1.04496 D30 -3.13836 0.00313 0.00647 0.00000 0.00617 -3.13219 D31 -2.63332 0.00727 0.01551 0.00000 0.01517 -2.61815 D32 0.50692 0.00651 0.01281 0.00000 0.01246 0.51937 D33 1.54211 -0.00640 -0.01120 0.00000 -0.01077 1.53134 D34 -1.60083 -0.00716 -0.01390 0.00000 -0.01348 -1.61431 D35 -0.54474 0.00237 0.00389 0.00000 0.00382 -0.54092 D36 2.59550 0.00161 0.00118 0.00000 0.00111 2.59661 D37 -2.60508 -0.00471 -0.02482 0.00000 -0.02440 -2.62948 D38 0.54649 -0.00139 -0.00485 0.00000 -0.00496 0.54154 D39 -0.50525 -0.00139 -0.01395 0.00000 -0.01390 -0.51916 D40 2.64632 0.00193 0.00601 0.00000 0.00554 2.65186 D41 1.58246 -0.00693 -0.02732 0.00000 -0.02708 1.55538 D42 -1.54915 -0.00360 -0.00735 0.00000 -0.00764 -1.55679 D43 -3.14152 0.00010 0.00015 0.00000 0.00017 -3.14135 D44 0.00142 0.00086 0.00285 0.00000 0.00283 0.00425 D45 -3.13602 0.00153 0.01115 0.00000 0.01110 -3.12492 D46 -0.00448 -0.00186 -0.00895 0.00000 -0.00890 -0.01338 D47 -0.05013 -0.00969 -0.00175 0.00000 -0.00106 -0.05119 D48 -0.74279 0.03038 0.05410 0.00000 0.05332 -0.68947 D49 3.10160 -0.00614 0.01853 0.00000 0.01963 3.12123 D50 2.40894 0.03393 0.07438 0.00000 0.07401 2.48295 D51 0.04346 0.01012 -0.00772 0.00000 -0.00951 0.03395 D52 3.14139 -0.00027 -0.00040 0.00000 -0.00038 3.14102 D53 0.00041 0.00029 0.00083 0.00000 0.00084 0.00126 D54 0.00013 -0.00000 0.00025 0.00000 0.00025 0.00038 D55 -3.14085 0.00056 0.00148 0.00000 0.00147 -3.13938 D56 -3.14118 0.00045 0.00082 0.00000 0.00083 -3.14035 D57 0.00024 0.00026 0.00048 0.00000 0.00049 0.00073 D58 0.00008 0.00018 0.00016 0.00000 0.00016 0.00024 D59 3.14150 -0.00002 -0.00018 0.00000 -0.00018 3.14132 D60 -0.00022 -0.00013 -0.00044 0.00000 -0.00044 -0.00066 D61 -3.14151 0.00010 0.00016 0.00000 0.00016 -3.14136 D62 3.14076 -0.00069 -0.00167 0.00000 -0.00167 3.13909 D63 -0.00054 -0.00046 -0.00107 0.00000 -0.00107 -0.00161 D64 0.00011 0.00008 0.00021 0.00000 0.00021 0.00032 D65 -3.14140 0.00014 0.00038 0.00000 0.00037 -3.14103 D66 3.14140 -0.00014 -0.00038 0.00000 -0.00038 3.14102 D67 -0.00011 -0.00009 -0.00022 0.00000 -0.00022 -0.00033 D68 0.00010 0.00009 0.00020 0.00000 0.00019 0.00029 D69 -3.14157 0.00002 0.00004 0.00000 0.00004 -3.14153 D70 -3.14157 0.00004 0.00004 0.00000 0.00003 -3.14154 D71 -0.00006 -0.00003 -0.00012 0.00000 -0.00012 -0.00017 D72 -0.00019 -0.00022 -0.00038 0.00000 -0.00038 -0.00057 D73 3.14157 -0.00003 -0.00005 0.00000 -0.00005 3.14152 D74 3.14148 -0.00015 -0.00023 0.00000 -0.00023 3.14125 D75 0.00005 0.00004 0.00010 0.00000 0.00010 0.00016 Item Value Threshold Converged? Maximum Force 0.238172 0.000450 NO RMS Force 0.029793 0.000300 NO Maximum Displacement 0.250219 0.001800 NO RMS Displacement 0.063644 0.001200 NO Predicted change in Energy=-1.465972D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063832 -0.020487 -0.007643 2 6 0 0.045206 -0.046657 1.546747 3 6 0 1.511277 -0.054893 2.082636 4 6 0 1.504846 -0.029256 3.607620 5 8 0 2.607673 0.601685 4.207159 6 1 0 2.563659 0.595628 5.193478 7 8 0 0.617054 -0.510579 4.265300 8 6 0 2.269982 -1.293583 1.642807 9 8 0 3.299045 -1.768799 2.493616 10 1 0 3.762072 -2.567287 2.142595 11 8 0 1.998926 -1.847972 0.535120 12 1 0 2.024061 0.835586 1.705084 13 1 0 -0.440923 0.851665 1.923781 14 1 0 -0.459462 -0.929504 1.934450 15 6 0 -1.523703 0.000053 -0.489759 16 6 0 -1.758245 0.032438 -1.870315 17 6 0 -3.059218 0.051669 -2.372344 18 6 0 -4.148784 0.037985 -1.499307 19 6 0 -3.930129 0.005398 -0.123543 20 6 0 -2.626161 -0.013188 0.381866 21 1 0 -2.479926 -0.038344 1.452148 22 1 0 -4.774314 -0.005382 0.557975 23 1 0 -5.160825 0.052420 -1.889889 24 1 0 -3.224574 0.076489 -3.444267 25 1 0 -0.916154 0.040859 -2.553628 26 8 0 0.582829 -1.197137 -0.567235 27 1 0 1.038689 -1.911104 0.255202 28 1 0 0.443269 0.874069 -0.378790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558429 0.000000 3 C 2.617521 1.560964 0.000000 4 C 3.940934 2.525481 1.525214 0.000000 5 O 5.028777 3.750250 2.479270 1.404906 0.000000 6 H 5.859605 4.478146 3.347839 2.006617 0.987319 7 O 4.354520 2.816517 2.402355 1.205151 2.281024 8 C 3.129129 2.552192 1.517708 2.458545 3.206552 9 O 4.541127 3.801290 2.510477 2.736085 3.005564 10 H 5.074175 4.530309 3.373692 3.699050 3.954421 11 O 2.808783 2.843439 2.418210 3.604456 4.455925 12 H 2.832948 2.172393 1.094735 2.153411 2.579863 13 H 2.152498 1.088788 2.158279 2.719808 3.817099 14 H 2.180496 1.088312 2.161184 2.732847 4.113036 15 C 1.537558 2.571189 3.978862 5.095242 6.284208 16 C 2.518607 3.864583 5.130616 6.376468 7.504730 17 C 3.816983 5.000639 6.383387 7.523111 8.700921 18 C 4.349174 5.184126 6.698898 7.618974 8.861784 19 C 3.868120 4.312292 5.871947 6.592551 7.864692 20 C 2.591776 2.914492 4.473561 5.241275 6.511831 21 H 2.822910 2.526917 4.040729 4.530403 5.820944 22 H 4.744343 4.920076 6.468052 6.980599 8.257046 23 H 5.433921 6.238833 7.765913 8.640627 9.890664 24 H 4.670126 5.967984 7.279574 8.491626 9.635105 25 H 2.685564 4.212475 5.234170 6.620207 7.644614 26 O 1.454585 2.466082 3.031262 4.432096 5.489134 27 H 2.204330 2.476137 2.647333 3.872642 4.939006 28 H 1.093220 2.171148 2.839407 4.223081 5.078363 6 7 8 9 10 6 H 0.000000 7 O 2.423733 0.000000 8 C 4.032695 3.197301 0.000000 9 O 3.663408 3.451819 1.417278 0.000000 10 H 4.555010 4.315908 2.024461 0.987519 0.000000 11 O 5.290596 4.196717 1.267987 2.352082 2.492003 12 H 3.538027 3.216603 2.144229 3.005027 3.845991 13 H 4.447919 2.908219 3.468435 4.602054 5.422387 14 H 4.699634 2.601394 2.769021 3.891460 4.532881 15 C 7.025698 5.239674 4.540197 5.940393 6.438940 16 C 8.300193 6.601718 5.506993 6.918420 7.303144 17 C 9.442156 7.608510 6.806726 8.210919 8.589156 18 C 9.495327 7.499655 7.269561 8.641647 9.090244 19 C 8.413582 6.340745 6.576376 7.890390 8.421641 20 C 7.103273 5.083984 5.215515 6.530675 7.101627 21 H 6.311674 4.210477 4.916666 6.121735 6.770141 22 H 8.700285 6.562494 7.242819 8.487371 9.052307 23 H 10.494609 8.460922 8.337179 9.700585 10.136167 24 H 10.410753 8.633665 7.612199 9.012278 9.328226 25 H 8.510847 7.010891 5.435280 6.820370 7.123394 26 O 6.350079 4.881181 2.782099 4.132002 4.396371 27 H 5.744198 4.268504 1.955214 3.184330 3.377817 28 H 5.968564 4.849229 3.481732 4.836417 5.405069 11 12 13 14 15 11 O 0.000000 12 H 2.927616 0.000000 13 H 3.894776 2.474719 0.000000 14 H 2.974118 3.055493 1.781298 0.000000 15 C 4.107857 4.254655 2.778999 2.805972 0.000000 16 C 4.841321 5.266343 4.098979 4.133812 1.400711 17 C 6.135699 6.563511 5.094326 5.125418 2.429937 18 C 6.744632 7.000594 5.111540 5.132038 2.812770 19 C 6.246799 6.283746 4.133069 4.141848 2.434138 20 C 4.978086 4.908756 2.810825 2.818640 1.405460 21 H 4.916890 4.594957 2.274222 2.260322 2.164911 22 H 7.019432 6.945573 4.623660 4.622405 3.415296 23 H 7.794497 8.072160 6.120485 6.139426 3.897660 24 H 6.842807 7.391902 6.096355 6.130942 3.409973 25 H 4.648197 5.235751 4.574980 4.614436 2.151822 26 O 1.908953 3.372321 3.383906 2.723311 2.424200 27 H 1.002195 3.258439 3.550535 2.455171 3.282277 28 H 3.265701 2.615897 2.466603 3.069019 2.155272 16 17 18 19 20 16 C 0.000000 17 C 1.394609 0.000000 18 C 2.419164 1.396258 0.000000 19 C 2.787296 2.411998 1.393413 0.000000 20 C 2.414059 2.788803 2.420705 1.398612 0.000000 21 H 3.400675 3.869163 3.391459 2.141916 1.080518 22 H 3.872298 3.395818 2.150715 1.085003 2.155374 23 H 3.402695 2.156273 1.084891 2.153323 3.404364 24 H 2.151601 1.084885 2.153721 3.395595 3.873685 25 H 1.084484 2.150745 3.400220 3.871772 3.397672 26 O 2.947965 4.252345 4.978197 4.691454 3.549668 27 H 4.014725 5.248744 5.812669 5.339061 4.129073 28 H 2.789202 4.113151 4.800161 4.466133 3.284390 21 22 23 24 25 21 H 0.000000 22 H 2.462691 0.000000 23 H 4.285401 2.478864 0.000000 24 H 4.954045 4.292590 2.483090 0.000000 25 H 4.300918 4.956774 4.296267 2.474532 0.000000 26 O 3.847229 5.602263 6.024978 4.939206 2.779450 27 H 4.161797 6.124903 6.847686 5.984313 3.939683 28 H 3.567898 5.373465 5.862115 4.846272 2.696700 26 27 28 26 O 0.000000 27 H 1.180660 0.000000 28 H 2.084439 2.917818 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651934 0.532184 0.593455 2 6 0 0.416486 -0.532169 0.200603 3 6 0 1.884313 -0.111350 0.524648 4 6 0 2.840553 -1.238812 0.149534 5 8 0 4.010755 -1.322456 0.922445 6 1 0 4.600611 -2.064532 0.646418 7 8 0 2.616584 -2.014883 -0.744859 8 6 0 2.303283 1.127584 -0.245380 9 8 0 3.676252 1.265538 -0.568799 10 1 0 3.883630 2.099099 -1.055998 11 8 0 1.445287 2.010323 -0.549363 12 1 0 1.959338 0.088387 1.598390 13 1 0 0.198666 -1.437704 0.764536 14 1 0 0.353427 -0.737917 -0.866221 15 6 0 -2.082134 0.070560 0.268628 16 6 0 -3.137892 0.936230 0.581647 17 6 0 -4.458245 0.577338 0.311835 18 6 0 -4.744068 -0.655767 -0.277482 19 6 0 -3.703547 -1.526621 -0.594541 20 6 0 -2.378811 -1.168805 -0.324059 21 1 0 -1.587725 -1.859537 -0.578205 22 1 0 -3.921762 -2.485669 -1.052625 23 1 0 -5.771167 -0.934706 -0.487836 24 1 0 -5.265057 1.258855 0.559961 25 1 0 -2.922208 1.896385 1.037376 26 8 0 -0.400531 1.771756 -0.124931 27 1 0 0.535051 1.710412 -0.842483 28 1 0 -0.577609 0.722465 1.667419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1616448 0.2610646 0.2257875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1086.2978096300 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.02D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.002616 0.001322 0.003203 Ang= 0.50 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) = -802.645470663 A.U. after 15 cycles NFock= 15 Conv=0.59D-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 0.001319406 -0.042296810 -0.003624269 2 6 0.007029580 0.001507914 -0.013817037 3 6 0.000426166 -0.005909031 0.010187331 4 6 0.007707758 0.009990814 0.041800762 5 8 -0.016213321 -0.006774157 -0.015610015 6 1 -0.008937017 -0.005982282 -0.018692970 7 8 0.009482553 0.004090772 -0.006748144 8 6 0.028367259 -0.039580129 -0.022281844 9 8 -0.029351732 0.020519504 -0.031881520 10 1 -0.015079032 0.013139508 -0.003385449 11 8 0.188121665 -0.042129298 0.161989710 12 1 0.006109341 -0.004257939 -0.000546403 13 1 0.000271981 -0.000894894 0.006263396 14 1 -0.002779105 0.001823388 0.001322545 15 6 -0.000478913 0.005915393 0.007400222 16 6 -0.005143574 0.001480830 0.000803867 17 6 0.002884322 -0.000240986 0.004102978 18 6 0.001475242 -0.000221360 0.001908281 19 6 0.002689594 -0.000638470 -0.002551559 20 6 0.001367505 0.000547212 -0.010580078 21 1 -0.000776274 0.000181453 0.001005478 22 1 0.000720109 -0.000100480 -0.000143424 23 1 0.000715268 0.000017743 0.000330689 24 1 0.000323581 0.000078335 0.000619162 25 1 -0.000062878 -0.001083254 0.001392450 26 8 -0.099165687 0.054791875 -0.050804137 27 1 -0.082778851 0.033809692 -0.055738899 28 1 0.001755053 0.002214658 -0.002721121 ------------------------------------------------------------------- Cartesian Forces: Max 0.188121665 RMS 0.034705147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111978254 RMS 0.015512803 Search for a local minimum. Step number 3 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.695 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.15872. Iteration 1 RMS(Cart)= 0.07404181 RMS(Int)= 0.02145840 Iteration 2 RMS(Cart)= 0.03530687 RMS(Int)= 0.00234618 Iteration 3 RMS(Cart)= 0.00325746 RMS(Int)= 0.00171337 Iteration 4 RMS(Cart)= 0.00001781 RMS(Int)= 0.00171335 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00171335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94500 -0.00264 0.02709 0.00000 0.02785 2.97286 R2 2.90556 -0.00479 -0.00357 0.00000 -0.00357 2.90200 R3 2.74877 -0.03214 -0.06618 0.00000 -0.06590 2.68287 R4 2.06589 0.00355 0.00470 0.00000 0.00470 2.07059 R5 2.94980 0.00222 0.03054 0.00000 0.03056 2.98036 R6 2.05751 0.00131 -0.00177 0.00000 -0.00177 2.05574 R7 2.05661 0.00028 -0.00246 0.00000 -0.00246 2.05415 R8 2.88224 0.00080 -0.02158 0.00000 -0.02158 2.86065 R9 2.86805 -0.00485 -0.03264 0.00000 -0.03281 2.83524 R10 2.06875 -0.00041 0.00691 0.00000 0.00691 2.07566 R11 2.65489 -0.04011 -0.13882 0.00000 -0.13882 2.51607 R12 2.27740 -0.01230 -0.10196 0.00000 -0.10196 2.17544 R13 1.86576 -0.01824 -0.09150 0.00000 -0.09150 1.77426 R14 2.67827 -0.06472 -0.12076 0.00000 -0.12076 2.55751 R15 2.39615 -0.05502 -0.01037 0.00000 -0.01090 2.38525 R16 1.86614 -0.01649 -0.09121 0.00000 -0.09121 1.77493 R17 3.60740 0.11198 0.50023 0.00000 0.49056 4.09796 R18 1.89387 0.09143 0.25445 0.00000 0.26400 2.15787 R19 2.64696 -0.00406 -0.03473 0.00000 -0.03472 2.61224 R20 2.65594 -0.00760 -0.02780 0.00000 -0.02781 2.62812 R21 2.63543 -0.00573 -0.04363 0.00000 -0.04361 2.59182 R22 2.04938 -0.00093 -0.00805 0.00000 -0.00805 2.04133 R23 2.63854 -0.00349 -0.04122 0.00000 -0.04121 2.59734 R24 2.05014 -0.00066 -0.00747 0.00000 -0.00747 2.04267 R25 2.63317 -0.00501 -0.04538 0.00000 -0.04538 2.58778 R26 2.05015 -0.00079 -0.00746 0.00000 -0.00746 2.04269 R27 2.64299 -0.00404 -0.03779 0.00000 -0.03781 2.60518 R28 2.05036 -0.00065 -0.00729 0.00000 -0.00729 2.04306 R29 2.04188 0.00089 -0.01384 0.00000 -0.01384 2.02804 R30 2.23112 -0.01043 0.19124 0.00000 0.19852 2.42965 A1 1.95995 -0.00202 0.03781 0.00000 0.03657 1.99652 A2 1.91667 0.00390 0.00504 0.00000 0.00612 1.92280 A3 1.89643 -0.00049 -0.01090 0.00000 -0.01026 1.88616 A4 1.88839 0.00375 -0.01731 0.00000 -0.01739 1.87100 A5 1.89973 -0.00094 -0.00839 0.00000 -0.00840 1.89133 A6 1.90191 -0.00436 -0.00699 0.00000 -0.00822 1.89369 A7 1.99130 0.01203 0.06274 0.00000 0.06510 2.05640 A8 1.87580 -0.00083 -0.02693 0.00000 -0.02712 1.84868 A9 1.91399 -0.00245 0.00252 0.00000 0.00203 1.91602 A10 1.88054 -0.00589 -0.02311 0.00000 -0.02233 1.85821 A11 1.88488 -0.00298 -0.02046 0.00000 -0.02336 1.86152 A12 1.91654 -0.00014 0.00446 0.00000 0.00403 1.92057 A13 1.91687 -0.00394 0.00498 0.00000 0.00561 1.92248 A14 1.95447 0.00229 0.03363 0.00000 0.03209 1.98656 A15 1.89362 0.00406 -0.01309 0.00000 -0.01250 1.88112 A16 1.88134 0.00348 -0.02270 0.00000 -0.02279 1.85855 A17 1.91042 -0.00172 -0.00027 0.00000 -0.00080 1.90962 A18 1.90686 -0.00432 -0.00279 0.00000 -0.00208 1.90478 A19 2.01631 -0.01924 -0.06032 0.00000 -0.06032 1.95599 A20 2.14365 0.00955 0.03805 0.00000 0.03805 2.18170 A21 2.12321 0.00969 0.02226 0.00000 0.02226 2.14547 A22 1.96987 -0.02145 -0.09619 0.00000 -0.09619 1.87368 A23 2.05179 -0.00683 -0.03280 0.00000 -0.03197 2.01982 A24 2.09802 0.00767 0.00250 0.00000 0.00054 2.09856 A25 2.13298 -0.00084 0.02990 0.00000 0.03060 2.16358 A26 1.98033 -0.02201 -0.08812 0.00000 -0.08812 1.89221 A27 2.11061 -0.00648 -0.04488 0.00000 -0.04187 2.06874 A28 2.06730 0.01210 0.09213 0.00000 0.08653 2.15383 A29 2.05821 -0.00350 -0.02795 0.00000 -0.02795 2.03026 A30 2.15339 0.00523 0.04557 0.00000 0.04558 2.19897 A31 2.07159 -0.00173 -0.01762 0.00000 -0.01763 2.05395 A32 2.10752 0.00131 0.01014 0.00000 0.01016 2.11768 A33 2.08424 -0.00174 -0.00785 0.00000 -0.00786 2.07637 A34 2.09143 0.00044 -0.00229 0.00000 -0.00230 2.08913 A35 2.09756 0.00011 0.00245 0.00000 0.00248 2.10004 A36 2.09229 -0.00029 -0.00163 0.00000 -0.00165 2.09065 A37 2.09334 0.00018 -0.00082 0.00000 -0.00084 2.09250 A38 2.08878 -0.00147 -0.00434 0.00000 -0.00432 2.08445 A39 2.09752 0.00079 0.00242 0.00000 0.00241 2.09993 A40 2.09688 0.00069 0.00192 0.00000 0.00192 2.09880 A41 2.09833 0.00020 0.00303 0.00000 0.00301 2.10134 A42 2.09244 0.00025 -0.00150 0.00000 -0.00149 2.09095 A43 2.09241 -0.00045 -0.00153 0.00000 -0.00152 2.09090 A44 2.10261 0.00158 0.00634 0.00000 0.00630 2.10891 A45 2.10407 0.00013 0.00748 0.00000 0.00749 2.11156 A46 2.07651 -0.00172 -0.01381 0.00000 -0.01380 2.06271 A47 1.96430 -0.01275 -0.04232 0.00000 -0.04373 1.92057 A48 1.97451 -0.00062 0.05092 0.00000 0.05466 2.02917 D1 -3.13231 0.00329 0.00721 0.00000 0.00705 -3.12525 D2 -1.04846 0.00270 -0.00096 0.00000 -0.00094 -1.04940 D3 1.03419 0.00066 -0.01014 0.00000 -0.01067 1.02353 D4 1.04892 -0.00281 0.00123 0.00000 0.00017 1.04909 D5 3.13277 -0.00340 -0.00695 0.00000 -0.00782 3.12495 D6 -1.06777 -0.00543 -0.01613 0.00000 -0.01755 -1.08532 D7 -1.02985 0.00050 0.01333 0.00000 0.01272 -1.01713 D8 1.05400 -0.00009 0.00515 0.00000 0.00473 1.05872 D9 3.13665 -0.00213 -0.00403 0.00000 -0.00500 3.13165 D10 3.13518 -0.00266 -0.00503 0.00000 -0.00517 3.13001 D11 -0.00741 -0.00296 -0.00581 0.00000 -0.00595 -0.01337 D12 -1.02977 0.00349 0.01356 0.00000 0.01387 -1.01590 D13 2.11082 0.00320 0.01279 0.00000 0.01308 2.12391 D14 1.03463 -0.00012 -0.00973 0.00000 -0.00988 1.02476 D15 -2.10796 -0.00042 -0.01050 0.00000 -0.01067 -2.11862 D16 -0.49741 0.00479 0.03613 0.00000 0.03859 -0.45883 D17 0.00535 -0.00229 0.00293 0.00000 -0.00257 0.00278 D18 -2.64219 0.00244 -0.00257 0.00000 0.00087 -2.64131 D19 -2.13942 -0.00464 -0.03577 0.00000 -0.04029 -2.17971 D20 1.57799 0.00387 0.02163 0.00000 0.02478 1.60277 D21 2.08075 -0.00321 -0.01157 0.00000 -0.01638 2.06437 D22 3.10578 -0.00330 -0.02774 0.00000 -0.02789 3.07790 D23 -1.08777 -0.00009 -0.03144 0.00000 -0.03181 -1.11958 D24 1.01826 -0.00134 -0.02244 0.00000 -0.02265 0.99561 D25 1.02461 -0.00561 -0.01746 0.00000 -0.01754 1.00707 D26 3.11424 -0.00240 -0.02115 0.00000 -0.02146 3.09278 D27 -1.06291 -0.00364 -0.01216 0.00000 -0.01230 -1.07521 D28 -1.04467 -0.00062 0.00185 0.00000 0.00133 -1.04334 D29 1.04496 0.00259 -0.00185 0.00000 -0.00260 1.04237 D30 -3.13219 0.00135 0.00715 0.00000 0.00656 -3.12563 D31 -2.61815 0.00158 0.01758 0.00000 0.01671 -2.60144 D32 0.51937 0.00115 0.01443 0.00000 0.01355 0.53293 D33 1.53134 -0.00102 -0.01248 0.00000 -0.01149 1.51985 D34 -1.61431 -0.00145 -0.01562 0.00000 -0.01465 -1.62897 D35 -0.54092 0.00311 0.00443 0.00000 0.00433 -0.53659 D36 2.59661 0.00268 0.00128 0.00000 0.00117 2.59777 D37 -2.62948 0.00356 -0.02827 0.00000 -0.02707 -2.65655 D38 0.54154 0.00387 -0.00574 0.00000 -0.00563 0.53591 D39 -0.51916 0.00239 -0.01611 0.00000 -0.01579 -0.53494 D40 2.65186 0.00269 0.00642 0.00000 0.00565 2.65751 D41 1.55538 -0.00009 -0.03138 0.00000 -0.03068 1.52469 D42 -1.55679 0.00021 -0.00885 0.00000 -0.00925 -1.56603 D43 -3.14135 0.00024 0.00019 0.00000 0.00022 -3.14113 D44 0.00425 0.00066 0.00328 0.00000 0.00326 0.00751 D45 -3.12492 -0.00045 0.01286 0.00000 0.01274 -3.11218 D46 -0.01338 -0.00061 -0.01032 0.00000 -0.01019 -0.02357 D47 -0.05119 -0.01132 -0.00123 0.00000 -0.00146 -0.05265 D48 -0.68947 0.03143 0.06179 0.00000 0.06332 -0.62615 D49 3.12123 -0.01091 0.02274 0.00000 0.02296 -3.13899 D50 2.48295 0.03184 0.08576 0.00000 0.08774 2.57070 D51 0.03395 0.00687 -0.01101 0.00000 -0.01294 0.02101 D52 3.14102 -0.00041 -0.00044 0.00000 -0.00040 3.14061 D53 0.00126 0.00022 0.00098 0.00000 0.00100 0.00226 D54 0.00038 -0.00014 0.00029 0.00000 0.00028 0.00065 D55 -3.13938 0.00049 0.00170 0.00000 0.00168 -3.13770 D56 -3.14035 0.00059 0.00097 0.00000 0.00099 -3.13936 D57 0.00073 0.00034 0.00057 0.00000 0.00058 0.00131 D58 0.00024 0.00029 0.00018 0.00000 0.00019 0.00043 D59 3.14132 0.00004 -0.00021 0.00000 -0.00022 3.14110 D60 -0.00066 -0.00004 -0.00051 0.00000 -0.00050 -0.00116 D61 -3.14136 0.00014 0.00018 0.00000 0.00018 -3.14117 D62 3.13909 -0.00067 -0.00193 0.00000 -0.00192 3.13717 D63 -0.00161 -0.00050 -0.00124 0.00000 -0.00124 -0.00284 D64 0.00032 0.00007 0.00025 0.00000 0.00024 0.00056 D65 -3.14103 0.00009 0.00043 0.00000 0.00043 -3.14061 D66 3.14102 -0.00011 -0.00044 0.00000 -0.00044 3.14057 D67 -0.00033 -0.00009 -0.00026 0.00000 -0.00026 -0.00059 D68 0.00029 0.00009 0.00022 0.00000 0.00022 0.00051 D69 -3.14153 0.00002 0.00005 0.00000 0.00005 -3.14148 D70 -3.14154 0.00006 0.00004 0.00000 0.00003 -3.14151 D71 -0.00017 -0.00000 -0.00014 0.00000 -0.00014 -0.00031 D72 -0.00057 -0.00027 -0.00044 0.00000 -0.00044 -0.00101 D73 3.14152 -0.00002 -0.00005 0.00000 -0.00005 3.14147 D74 3.14125 -0.00020 -0.00027 0.00000 -0.00027 3.14098 D75 0.00016 0.00004 0.00012 0.00000 0.00012 0.00028 Item Value Threshold Converged? Maximum Force 0.111978 0.000450 NO RMS Force 0.015513 0.000300 NO Maximum Displacement 0.279576 0.001800 NO RMS Displacement 0.071641 0.001200 NO Predicted change in Energy=-3.424316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111023 -0.034674 -0.014046 2 6 0 0.082772 -0.079801 1.546488 3 6 0 1.557637 -0.093917 2.105003 4 6 0 1.542751 -0.047465 3.618008 5 8 0 2.609156 0.579993 4.109769 6 1 0 2.533137 0.570057 5.045533 7 8 0 0.714158 -0.489069 4.284092 8 6 0 2.338118 -1.317392 1.724226 9 8 0 3.317721 -1.680649 2.584487 10 1 0 3.753241 -2.436440 2.236207 11 8 0 2.102838 -1.907548 0.633559 12 1 0 2.071583 0.796104 1.717461 13 1 0 -0.384112 0.824217 1.931446 14 1 0 -0.412957 -0.957396 1.953506 15 6 0 -1.576940 -0.000660 -0.470352 16 6 0 -1.793219 0.053837 -1.834576 17 6 0 -3.061813 0.086910 -2.354840 18 6 0 -4.154463 0.064927 -1.521323 19 6 0 -3.965931 0.010358 -0.166065 20 6 0 -2.692173 -0.021729 0.360297 21 1 0 -2.585575 -0.064201 1.427338 22 1 0 -4.821128 -0.007300 0.495141 23 1 0 -5.154244 0.090076 -1.931500 24 1 0 -3.202021 0.128993 -3.425816 25 1 0 -0.941717 0.067406 -2.499138 26 8 0 0.489439 -1.172187 -0.614954 27 1 0 1.057733 -2.004176 0.183729 28 1 0 0.389374 0.863497 -0.392815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573168 0.000000 3 C 2.697833 1.577138 0.000000 4 C 3.990858 2.534518 1.513791 0.000000 5 O 4.978257 3.659010 2.361977 1.331447 0.000000 6 H 5.740785 4.320870 3.168466 1.843915 0.938899 7 O 4.400157 2.839124 2.369816 1.151194 2.182728 8 C 3.265769 2.578722 1.500344 2.414898 3.060122 9 O 4.606289 3.755670 2.417752 2.624115 2.817633 10 H 5.075890 4.416085 3.213302 3.535936 3.730688 11 O 2.971234 2.873110 2.398259 3.560974 4.304445 12 H 2.907246 2.179865 1.098393 2.145542 2.461468 13 H 2.144110 1.087852 2.154873 2.705018 3.710039 14 H 2.194047 1.087007 2.156800 2.724580 4.018234 15 C 1.535671 2.613149 4.057921 5.142893 6.232019 16 C 2.480312 3.868953 5.174007 6.392936 7.415726 17 C 3.768456 5.013638 6.423567 7.542876 8.613605 18 C 4.316388 5.233218 6.767832 7.673565 8.815953 19 C 3.858167 4.396926 5.973142 6.683422 7.863778 20 C 2.608186 3.018401 4.594572 5.343026 6.521097 21 H 2.863890 2.671051 4.198370 4.673584 5.881807 22 H 4.737627 5.015858 6.579347 7.088926 8.283693 23 H 5.396876 6.289006 7.834319 8.698604 9.849230 24 H 4.606651 5.962991 7.300273 8.494672 9.526711 25 H 2.622243 4.175923 5.241270 6.603428 7.519913 26 O 1.419711 2.455711 3.114784 4.504713 5.466840 27 H 2.298705 2.551643 2.755047 3.982240 4.949609 28 H 1.095708 2.178236 2.919002 4.271631 5.028028 6 7 8 9 10 6 H 0.000000 7 O 2.238353 0.000000 8 C 3.825123 3.142654 0.000000 9 O 3.426076 3.329724 1.353377 0.000000 10 H 4.291851 4.149953 1.875358 0.939253 0.000000 11 O 5.078306 4.155346 1.262218 2.309446 2.360517 12 H 3.367520 3.175195 2.130247 2.904979 3.680545 13 H 4.274631 2.909615 3.469865 4.517122 5.276595 14 H 4.535770 2.630845 2.783986 3.852168 4.429978 15 C 6.902422 5.300227 4.677353 6.009336 6.455178 16 C 8.143693 6.634741 5.622570 6.975549 7.316829 17 C 9.289909 7.659316 6.911592 8.259520 8.595928 18 C 9.386306 7.596921 7.389045 8.702772 9.105364 19 C 8.349365 6.477388 6.713952 7.967222 8.446499 20 C 7.043118 5.217055 5.370556 6.619507 7.133950 21 H 6.300383 4.385179 5.089340 6.229029 6.816332 22 H 8.667446 6.725150 7.381178 8.567750 9.080300 23 H 10.392555 8.567797 8.454631 9.762367 10.153638 24 H 10.239644 8.669552 7.701175 9.050171 9.328217 25 H 8.321618 7.004555 5.523748 6.858700 7.122878 26 O 6.265239 4.951545 2.985040 4.300481 4.514407 27 H 5.695667 4.384811 2.117590 3.312983 3.415448 28 H 5.852986 4.879383 3.610504 4.890013 5.396012 11 12 13 14 15 11 O 0.000000 12 H 2.912997 0.000000 13 H 3.915605 2.465161 0.000000 14 H 2.995709 3.050151 1.781983 0.000000 15 C 4.289010 4.328173 2.805689 2.853995 0.000000 16 C 5.011785 5.301380 4.094141 4.156596 1.382337 17 C 6.291424 6.590778 5.107440 5.164190 2.400794 18 C 6.905649 7.056061 5.168527 5.207537 2.784324 19 C 6.414649 6.373119 4.229816 4.248853 2.408316 20 C 5.159759 5.020371 2.917410 2.934044 1.390742 21 H 5.099924 4.744831 2.426901 2.407264 2.150025 22 H 7.181324 7.046205 4.737247 4.739355 3.384816 23 H 7.952061 8.125637 6.181867 6.218543 3.865267 24 H 6.983377 7.396569 6.092963 6.155991 3.375273 25 H 4.794117 5.233612 4.529212 4.599549 2.126997 26 O 2.168548 3.437661 3.351548 2.730832 2.379771 27 H 1.141897 3.349895 3.623981 2.528001 3.373930 28 H 3.415859 2.699562 2.449900 3.076461 2.149226 16 17 18 19 20 16 C 0.000000 17 C 1.371531 0.000000 18 C 2.381957 1.374451 0.000000 19 C 2.739798 2.369393 1.369396 0.000000 20 C 2.373035 2.742335 2.384595 1.378603 0.000000 21 H 3.358846 3.815037 3.342556 2.109473 1.073194 22 H 3.820937 3.350591 2.125038 1.081142 2.133270 23 H 3.362618 2.134829 1.080945 2.129602 3.365506 24 H 2.126597 1.080934 2.130339 3.350165 3.823259 25 H 1.080223 2.125090 3.358253 3.819993 3.353864 26 O 2.863764 4.150171 4.890580 4.631440 3.520983 27 H 4.054245 5.271398 5.861346 5.423827 4.245359 28 H 2.738237 4.045161 4.749495 4.443866 3.293439 21 22 23 24 25 21 H 0.000000 22 H 2.422793 0.000000 23 H 4.231272 2.451334 0.000000 24 H 4.895961 4.244289 2.458794 0.000000 25 H 4.258732 4.901135 4.250660 2.443665 0.000000 26 O 3.854128 5.549000 5.931084 4.818806 2.671132 27 H 4.310889 6.216551 6.888305 5.977017 3.935357 28 H 3.608865 5.356874 5.804950 4.757805 2.615753 26 27 28 26 O 0.000000 27 H 1.285713 0.000000 28 H 2.050212 3.000443 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696187 0.525057 0.565945 2 6 0 0.435417 -0.498179 0.182125 3 6 0 1.927762 -0.098417 0.499081 4 6 0 2.859428 -1.237425 0.143799 5 8 0 3.932952 -1.269668 0.930728 6 1 0 4.461145 -1.995009 0.654280 7 8 0 2.677415 -2.001362 -0.697937 8 6 0 2.409441 1.099737 -0.264754 9 8 0 3.740725 1.148021 -0.503456 10 1 0 3.931400 1.945846 -0.960965 11 8 0 1.600376 2.010648 -0.594678 12 1 0 1.998156 0.108619 1.575486 13 1 0 0.229362 -1.399738 0.754972 14 1 0 0.390137 -0.714595 -0.882158 15 6 0 -2.119486 0.047035 0.243452 16 6 0 -3.146429 0.909929 0.577603 17 6 0 -4.457013 0.586953 0.334381 18 6 0 -4.778350 -0.613018 -0.253774 19 6 0 -3.778485 -1.484429 -0.594595 20 6 0 -2.460181 -1.163516 -0.350396 21 1 0 -1.705374 -1.872633 -0.631758 22 1 0 -4.024419 -2.429933 -1.057637 23 1 0 -5.811235 -0.867072 -0.446251 24 1 0 -5.240253 1.280782 0.605590 25 1 0 -2.905069 1.857529 1.036604 26 8 0 -0.499838 1.752216 -0.120429 27 1 0 0.519157 1.810031 -0.902327 28 1 0 -0.631557 0.714973 1.643132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2056634 0.2559658 0.2231402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.3761475914 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.94D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 9.75D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.002671 0.001423 0.003345 Ang= 0.52 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) = -802.697423911 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0031 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 0.009379689 -0.035916176 0.010791091 2 6 0.004444556 0.003960205 -0.012523636 3 6 -0.015751536 0.000635086 -0.008574275 4 6 0.048276294 0.037160379 -0.045296268 5 8 0.020576052 0.013929879 -0.027529378 6 1 -0.001034389 -0.000103253 0.033863544 7 8 -0.071947751 -0.040632140 0.054360405 8 6 -0.002562754 -0.010908115 -0.037531616 9 8 -0.032507425 0.030395119 -0.012784357 10 1 0.016098178 -0.029129046 -0.012937164 11 8 0.079772980 -0.026846301 0.091314986 12 1 0.005172576 -0.006079919 0.000933604 13 1 -0.001424160 -0.000548629 0.008160210 14 1 -0.005205447 0.000899951 0.000617768 15 6 0.007148901 0.007028216 0.014362232 16 6 0.011263397 0.001790038 -0.008029888 17 6 -0.000750306 0.000229270 -0.014614971 18 6 -0.015163460 0.000211022 -0.006704762 19 6 -0.009890003 -0.001022112 0.010496167 20 6 0.010249343 0.000121482 0.004355363 21 1 0.002128693 -0.000048877 0.007479061 22 1 -0.001506050 -0.000175527 0.002081458 23 1 -0.002175049 0.000129431 -0.000931004 24 1 -0.000032301 0.000222214 -0.002592335 25 1 0.002331542 -0.000869325 -0.001028086 26 8 -0.018375694 -0.014521680 0.001394240 27 1 -0.039169206 0.066297511 -0.048118636 28 1 0.000653330 0.003791297 -0.001013750 ------------------------------------------------------------------- Cartesian Forces: Max 0.091314986 RMS 0.024600872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098825453 RMS 0.013298059 Search for a local minimum. Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00369 0.00369 Eigenvalues --- 0.00405 0.00521 0.01130 0.01363 0.01613 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03375 0.03773 Eigenvalues --- 0.04063 0.04762 0.05017 0.05476 0.06311 Eigenvalues --- 0.06698 0.08927 0.09145 0.10414 0.14545 Eigenvalues --- 0.15394 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16493 0.18153 Eigenvalues --- 0.19041 0.20617 0.21999 0.22000 0.22444 Eigenvalues --- 0.23482 0.24998 0.25000 0.25185 0.25347 Eigenvalues --- 0.27667 0.27903 0.28201 0.28519 0.28649 Eigenvalues --- 0.31879 0.32401 0.34001 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34890 0.38126 0.38496 0.39877 Eigenvalues --- 0.41122 0.41787 0.41790 0.41790 0.44783 Eigenvalues --- 0.58421 0.71546 0.84609 RFO step: Lambda=-6.10336826D-02 EMin= 2.36800422D-03 Quartic linear search produced a step of -0.04339. Iteration 1 RMS(Cart)= 0.08887231 RMS(Int)= 0.00387788 Iteration 2 RMS(Cart)= 0.00492948 RMS(Int)= 0.00205706 Iteration 3 RMS(Cart)= 0.00003892 RMS(Int)= 0.00205681 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00205681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97286 -0.01104 -0.00121 -0.02286 -0.02403 2.94883 R2 2.90200 -0.00472 0.00015 -0.01401 -0.01385 2.88814 R3 2.68287 -0.01369 0.00286 -0.04585 -0.04334 2.63953 R4 2.07059 0.00376 -0.00020 0.00959 0.00939 2.07998 R5 2.98036 -0.00739 -0.00133 -0.01663 -0.01915 2.96120 R6 2.05574 0.00304 0.00008 0.00687 0.00695 2.06269 R7 2.05415 0.00188 0.00011 0.00399 0.00409 2.05824 R8 2.86065 0.01575 0.00094 0.03940 0.04034 2.90099 R9 2.83524 0.00927 0.00142 0.01977 0.02151 2.85675 R10 2.07566 -0.00284 -0.00030 -0.00572 -0.00602 2.06964 R11 2.51607 0.02451 0.00602 0.03448 0.04050 2.55657 R12 2.17544 0.09883 0.00442 0.09847 0.10289 2.27833 R13 1.77426 0.03384 0.00397 0.05382 0.05779 1.83205 R14 2.55751 -0.02857 0.00524 -0.09482 -0.08958 2.46793 R15 2.38525 -0.05181 0.00047 -0.06671 -0.06558 2.31966 R16 1.77493 0.03570 0.00396 0.05789 0.06185 1.83678 R17 4.09796 0.03170 -0.02128 0.22186 0.18958 4.28754 R18 2.15787 0.03162 -0.01145 0.04934 0.05070 2.20857 R19 2.61224 0.01514 0.00151 0.02396 0.02546 2.63770 R20 2.62812 0.00485 0.00121 0.00416 0.00535 2.63348 R21 2.59182 0.01636 0.00189 0.02580 0.02770 2.61952 R22 2.04133 0.00246 0.00035 0.00446 0.00481 2.04613 R23 2.59734 0.01830 0.00179 0.03059 0.03240 2.62974 R24 2.04267 0.00258 0.00032 0.00485 0.00517 2.04784 R25 2.58778 0.01909 0.00197 0.03106 0.03303 2.62082 R26 2.04269 0.00237 0.00032 0.00435 0.00467 2.04736 R27 2.60518 0.01558 0.00164 0.02463 0.02626 2.63144 R28 2.04306 0.00247 0.00032 0.00461 0.00493 2.04799 R29 2.02804 0.00765 0.00060 0.01582 0.01642 2.04447 R30 2.42965 -0.04588 -0.00861 -0.11621 -0.11585 2.31380 A1 1.99652 -0.01256 -0.00159 -0.04540 -0.04942 1.94709 A2 1.92280 0.00627 -0.00027 0.04271 0.04203 1.96482 A3 1.88616 0.00210 0.00045 -0.00298 -0.00159 1.88458 A4 1.87100 0.00863 0.00075 0.03783 0.04110 1.91210 A5 1.89133 0.00075 0.00036 -0.01025 -0.01053 1.88080 A6 1.89369 -0.00520 0.00036 -0.02256 -0.02294 1.87075 A7 2.05640 0.00258 -0.00282 0.02171 0.01945 2.07585 A8 1.84868 0.00386 0.00118 0.01727 0.01788 1.86656 A9 1.91602 -0.00251 -0.00009 -0.00670 -0.00659 1.90944 A10 1.85821 -0.00327 0.00097 -0.01964 -0.01780 1.84041 A11 1.86152 0.00122 0.00101 0.00526 0.00477 1.86629 A12 1.92057 -0.00226 -0.00018 -0.02151 -0.02158 1.89899 A13 1.92248 -0.00788 -0.00024 -0.02184 -0.02126 1.90122 A14 1.98656 -0.00478 -0.00139 -0.00367 -0.00738 1.97918 A15 1.88112 0.00810 0.00054 0.02729 0.02825 1.90937 A16 1.85855 0.01255 0.00099 0.04480 0.04639 1.90494 A17 1.90962 -0.00347 0.00003 -0.02084 -0.02095 1.88867 A18 1.90478 -0.00480 0.00009 -0.02767 -0.02632 1.87846 A19 1.95599 -0.00413 0.00262 -0.02332 -0.02071 1.93528 A20 2.18170 -0.00178 -0.00165 0.00115 -0.00050 2.18120 A21 2.14547 0.00591 -0.00097 0.02215 0.02118 2.16666 A22 1.87368 0.00286 0.00417 -0.00507 -0.00089 1.87279 A23 2.01982 0.00935 0.00139 0.02053 0.02221 2.04204 A24 2.09856 0.00907 -0.00002 0.03169 0.03105 2.12962 A25 2.16358 -0.01836 -0.00133 -0.05174 -0.05279 2.11079 A26 1.89221 -0.00006 0.00382 -0.01664 -0.01282 1.87939 A27 2.06874 -0.00130 0.00182 -0.03676 -0.03335 2.03539 A28 2.15383 -0.01188 -0.00375 -0.03650 -0.04354 2.11029 A29 2.03026 0.00305 0.00121 0.00622 0.00744 2.03770 A30 2.19897 -0.00693 -0.00198 -0.01371 -0.01568 2.18329 A31 2.05395 0.00388 0.00077 0.00749 0.00823 2.06218 A32 2.11768 -0.00117 -0.00044 -0.00253 -0.00298 2.11470 A33 2.07637 -0.00008 0.00034 -0.00217 -0.00184 2.07453 A34 2.08913 0.00126 0.00010 0.00469 0.00478 2.09391 A35 2.10004 -0.00139 -0.00011 -0.00225 -0.00233 2.09771 A36 2.09065 0.00039 0.00007 -0.00027 -0.00022 2.09043 A37 2.09250 0.00101 0.00004 0.00253 0.00255 2.09504 A38 2.08445 -0.00135 0.00019 -0.00298 -0.00277 2.08168 A39 2.09993 0.00063 -0.00010 0.00138 0.00126 2.10119 A40 2.09880 0.00071 -0.00008 0.00161 0.00151 2.10031 A41 2.10134 -0.00042 -0.00013 -0.00062 -0.00075 2.10058 A42 2.09095 0.00096 0.00006 0.00352 0.00358 2.09453 A43 2.09090 -0.00054 0.00007 -0.00290 -0.00283 2.08807 A44 2.10891 0.00045 -0.00027 0.00089 0.00059 2.10950 A45 2.11156 -0.00162 -0.00033 -0.00494 -0.00525 2.10631 A46 2.06271 0.00117 0.00060 0.00404 0.00465 2.06737 A47 1.92057 -0.00773 0.00190 -0.03241 -0.03017 1.89040 A48 2.02917 -0.01606 -0.00237 -0.05379 -0.05649 1.97269 D1 -3.12525 0.00372 -0.00031 0.02462 0.02213 -3.10313 D2 -1.04940 0.00404 0.00004 0.02587 0.02531 -1.02409 D3 1.02353 0.00224 0.00046 0.00669 0.00633 1.02986 D4 1.04909 -0.00344 -0.00001 -0.02481 -0.02704 1.02205 D5 3.12495 -0.00312 0.00034 -0.02356 -0.02386 3.10109 D6 -1.08532 -0.00491 0.00076 -0.04275 -0.04284 -1.12815 D7 -1.01713 -0.00198 -0.00055 -0.02011 -0.02243 -1.03956 D8 1.05872 -0.00166 -0.00021 -0.01886 -0.01925 1.03947 D9 3.13165 -0.00346 0.00022 -0.03805 -0.03823 3.09342 D10 3.13001 -0.00352 0.00022 -0.02828 -0.02700 3.10301 D11 -0.01337 -0.00378 0.00026 -0.03206 -0.03072 -0.04409 D12 -1.01590 0.00262 -0.00060 0.02436 0.02330 -0.99260 D13 2.12391 0.00235 -0.00057 0.02058 0.01958 2.14349 D14 1.02476 0.00148 0.00043 0.01264 0.01243 1.03719 D15 -2.11862 0.00121 0.00046 0.00886 0.00871 -2.10991 D16 -0.45883 0.00261 -0.00167 0.03969 0.04153 -0.41729 D17 0.00278 -0.01109 0.00011 -0.08720 -0.09372 -0.09094 D18 -2.64131 0.00845 -0.00004 0.04367 0.04670 -2.59462 D19 -2.17971 -0.00525 0.00175 -0.08322 -0.08856 -2.26827 D20 1.60277 0.00567 -0.00108 0.04724 0.04967 1.65244 D21 2.06437 -0.00803 0.00071 -0.07965 -0.08558 1.97879 D22 3.07790 -0.00289 0.00121 -0.03667 -0.03547 3.04242 D23 -1.11958 0.00437 0.00138 0.00273 0.00374 -1.11584 D24 0.99561 0.00096 0.00098 -0.01532 -0.01451 0.98110 D25 1.00707 -0.00699 0.00076 -0.05758 -0.05711 0.94996 D26 3.09278 0.00026 0.00093 -0.01818 -0.01790 3.07488 D27 -1.07521 -0.00314 0.00053 -0.03623 -0.03615 -1.11136 D28 -1.04334 -0.00339 -0.00006 -0.02571 -0.02607 -1.06941 D29 1.04237 0.00387 0.00011 0.01368 0.01314 1.05551 D30 -3.12563 0.00046 -0.00028 -0.00437 -0.00511 -3.13073 D31 -2.60144 -0.00041 -0.00073 0.02400 0.02207 -2.57937 D32 0.53293 -0.00057 -0.00059 0.02102 0.01923 0.55216 D33 1.51985 0.00216 0.00050 0.01295 0.01456 1.53441 D34 -1.62897 0.00199 0.00064 0.00997 0.01172 -1.61725 D35 -0.53659 0.00267 -0.00019 0.03164 0.03154 -0.50506 D36 2.59777 0.00251 -0.00005 0.02866 0.02870 2.62647 D37 -2.65655 0.00641 0.00117 0.03747 0.03879 -2.61776 D38 0.53591 0.00568 0.00024 0.02898 0.02897 0.56488 D39 -0.53494 0.00234 0.00068 0.03913 0.04003 -0.49491 D40 2.65751 0.00160 -0.00025 0.03064 0.03022 2.68773 D41 1.52469 0.00266 0.00133 0.02483 0.02633 1.55102 D42 -1.56603 0.00192 0.00040 0.01634 0.01651 -1.54952 D43 -3.14113 0.00044 -0.00001 0.00660 0.00657 -3.13456 D44 0.00751 0.00063 -0.00014 0.00960 0.00948 0.01699 D45 -3.11218 -0.00142 -0.00055 -0.01464 -0.01506 -3.12724 D46 -0.02357 0.00028 0.00044 -0.00297 -0.00266 -0.02623 D47 -0.05265 -0.00950 0.00006 -0.02885 -0.02641 -0.07907 D48 -0.62615 0.02928 -0.00275 0.18296 0.17796 -0.44819 D49 -3.13899 -0.01124 -0.00100 -0.04054 -0.03902 3.10517 D50 2.57070 0.02754 -0.00381 0.17127 0.16535 2.73605 D51 0.02101 0.00412 0.00056 -0.01272 -0.01655 0.00445 D52 3.14061 -0.00049 0.00002 -0.00626 -0.00627 3.13435 D53 0.00226 0.00012 -0.00004 0.00154 0.00145 0.00372 D54 0.00065 -0.00024 -0.00001 -0.00279 -0.00279 -0.00214 D55 -3.13770 0.00038 -0.00007 0.00501 0.00493 -3.13276 D56 -3.13936 0.00063 -0.00004 0.00821 0.00814 -3.13122 D57 0.00131 0.00037 -0.00003 0.00488 0.00485 0.00616 D58 0.00043 0.00036 -0.00001 0.00438 0.00437 0.00479 D59 3.14110 0.00010 0.00001 0.00106 0.00108 -3.14101 D60 -0.00116 0.00003 0.00002 0.00028 0.00029 -0.00087 D61 -3.14117 0.00014 -0.00001 0.00175 0.00173 -3.13944 D62 3.13717 -0.00059 0.00008 -0.00759 -0.00753 3.12964 D63 -0.00284 -0.00048 0.00005 -0.00612 -0.00609 -0.00893 D64 0.00056 0.00006 -0.00001 0.00073 0.00071 0.00127 D65 -3.14061 0.00004 -0.00002 0.00058 0.00056 -3.14005 D66 3.14057 -0.00005 0.00002 -0.00075 -0.00075 3.13983 D67 -0.00059 -0.00007 0.00001 -0.00090 -0.00089 -0.00149 D68 0.00051 0.00006 -0.00001 0.00087 0.00087 0.00138 D69 -3.14148 -0.00000 -0.00000 0.00007 0.00007 -3.14140 D70 -3.14151 0.00008 -0.00000 0.00102 0.00101 -3.14049 D71 -0.00031 0.00002 0.00001 0.00022 0.00022 -0.00009 D72 -0.00101 -0.00028 0.00002 -0.00350 -0.00347 -0.00449 D73 3.14147 -0.00002 0.00000 -0.00026 -0.00025 3.14122 D74 3.14098 -0.00022 0.00001 -0.00270 -0.00268 3.13829 D75 0.00028 0.00004 -0.00001 0.00054 0.00054 0.00081 Item Value Threshold Converged? Maximum Force 0.098825 0.000450 NO RMS Force 0.013298 0.000300 NO Maximum Displacement 0.337715 0.001800 NO RMS Displacement 0.091438 0.001200 NO Predicted change in Energy=-3.863701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054785 -0.076977 -0.076986 2 6 0 0.105886 -0.108848 1.474846 3 6 0 1.548016 -0.117064 2.087781 4 6 0 1.440707 -0.005476 3.615092 5 8 0 2.497111 0.668692 4.124789 6 1 0 2.380527 0.702821 5.086628 7 8 0 0.535447 -0.446190 4.278303 8 6 0 2.342960 -1.353752 1.735667 9 8 0 3.232148 -1.754259 2.604288 10 1 0 3.667577 -2.542687 2.238866 11 8 0 2.198679 -1.937324 0.665427 12 1 0 2.104785 0.751145 1.719406 13 1 0 -0.369664 0.793914 1.862542 14 1 0 -0.413622 -0.978677 1.874608 15 6 0 -1.525583 -0.018386 -0.488256 16 6 0 -1.792824 0.062226 -1.855870 17 6 0 -3.094192 0.111466 -2.330789 18 6 0 -4.164949 0.079933 -1.442518 19 6 0 -3.914270 0.000432 -0.080805 20 6 0 -2.605401 -0.045649 0.392256 21 1 0 -2.445288 -0.107108 1.460461 22 1 0 -4.739199 -0.025037 0.621592 23 1 0 -5.183384 0.116797 -1.810243 24 1 0 -3.275836 0.171837 -3.397420 25 1 0 -0.962546 0.075786 -2.550736 26 8 0 0.562668 -1.162595 -0.702429 27 1 0 1.192447 -1.868468 0.074936 28 1 0 0.434924 0.835221 -0.450572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560454 0.000000 3 C 2.693844 1.567002 0.000000 4 C 3.984100 2.524497 1.535138 0.000000 5 O 4.972234 3.653042 2.380671 1.352879 0.000000 6 H 5.762096 4.344855 3.218443 1.884241 0.969480 7 O 4.410582 2.856167 2.435571 1.205642 2.261560 8 C 3.265738 2.573385 1.511727 2.482770 3.133998 9 O 4.561407 3.708979 2.404888 2.699857 2.953454 10 H 5.029799 4.380974 3.224750 3.645598 3.903800 11 O 3.014990 2.894523 2.399958 3.606533 4.341378 12 H 2.928576 2.189748 1.095207 2.146415 2.438562 13 H 2.149272 1.091529 2.134973 2.643464 3.654017 14 H 2.179575 1.089174 2.153101 2.723039 4.031067 15 C 1.528339 2.554143 4.011572 5.063251 6.159084 16 C 2.490901 3.837713 5.171629 6.355450 7.385095 17 C 3.788552 4.977137 6.412961 7.478802 8.558484 18 C 4.333906 5.175586 6.718615 7.550503 8.701987 19 C 3.860263 4.312035 5.878192 6.506571 7.696713 20 C 2.593610 2.920116 4.486734 5.172937 6.362210 21 H 2.842385 2.551215 4.042290 4.444516 5.668140 22 H 4.736501 4.920358 6.456567 6.866780 8.069562 23 H 5.417034 6.230498 7.782097 8.563165 9.722098 24 H 4.632749 5.937492 7.310297 8.452961 9.495126 25 H 2.639471 4.169047 5.277874 6.618132 7.542108 26 O 1.396779 2.461617 3.138362 4.555312 5.513412 27 H 2.188174 2.497323 2.691726 4.008126 4.953850 28 H 1.100676 2.169509 2.930709 4.271767 5.021381 6 7 8 9 10 6 H 0.000000 7 O 2.319038 0.000000 8 C 3.931901 3.248964 0.000000 9 O 3.595068 3.433011 1.305972 0.000000 10 H 4.505505 4.285422 1.849699 0.971983 0.000000 11 O 5.152713 4.247669 1.227513 2.204712 2.236031 12 H 3.378839 3.231777 2.118391 2.886349 3.682592 13 H 4.238701 2.862339 3.462210 4.473972 5.251080 14 H 4.577311 2.638564 2.785450 3.798104 4.385771 15 C 6.845229 5.210656 4.657753 5.934062 6.385781 16 C 8.125608 6.580837 5.657636 6.960099 7.305369 17 C 9.237982 7.560777 6.945901 8.237626 8.581828 18 C 9.266121 7.422824 7.383034 8.628902 9.043184 19 C 8.174361 6.245100 6.654796 7.833259 8.326627 20 C 6.888891 5.012656 5.291707 6.472203 6.999672 21 H 6.090448 4.115821 4.955520 6.021189 6.626090 22 H 8.435451 6.432013 7.291340 8.394264 8.923453 23 H 10.252951 8.372118 8.448778 9.685562 10.089977 24 H 10.210557 8.592122 7.761886 9.060033 9.345980 25 H 8.360541 7.010864 5.598500 6.893388 7.157844 26 O 6.348037 5.032064 3.024945 4.290754 4.494033 27 H 5.756745 4.485846 2.084860 3.251314 3.356103 28 H 5.870561 4.900446 3.634810 4.884878 5.393828 11 12 13 14 15 11 O 0.000000 12 H 2.889213 0.000000 13 H 3.935623 2.478955 0.000000 14 H 3.034014 3.059207 1.773177 0.000000 15 C 4.345507 4.318046 2.742668 2.782399 0.000000 16 C 5.127108 5.333720 4.048128 4.111223 1.395810 17 C 6.417891 6.621377 5.047059 5.104824 2.423287 18 C 7.000609 7.053925 5.083048 5.118246 2.808298 19 C 6.455998 6.327192 4.119519 4.127570 2.423262 20 C 5.170323 4.958030 2.804483 2.805674 1.393575 21 H 5.054523 4.637544 2.298200 2.249182 2.156670 22 H 7.196730 6.974796 4.615569 4.603271 3.399873 23 H 8.052528 8.122699 6.092597 6.126078 3.891714 24 H 7.136218 7.447724 6.041524 6.108211 3.400413 25 H 4.938589 5.300825 4.510459 4.582236 2.140024 26 O 2.268869 3.450480 3.358012 2.761899 2.390790 27 H 1.168727 3.224750 3.567072 2.570993 3.335817 28 H 3.470344 2.739399 2.449401 3.068667 2.138610 16 17 18 19 20 16 C 0.000000 17 C 1.386192 0.000000 18 C 2.407934 1.391596 0.000000 19 C 2.766805 2.397349 1.386876 0.000000 20 C 2.392904 2.771024 2.411298 1.392497 0.000000 21 H 3.384145 3.852587 3.379276 2.131895 1.081885 22 H 3.850527 3.382489 2.145072 1.083752 2.146186 23 H 3.391306 2.153073 1.083416 2.148289 3.394611 24 H 2.141895 1.083671 2.149560 3.381851 3.854664 25 H 1.082767 2.143260 3.388738 3.849534 3.372673 26 O 2.894642 4.200881 4.943881 4.667121 3.533067 27 H 4.045669 5.299332 5.899205 5.440184 4.224572 28 H 2.745041 4.063705 4.765842 4.443995 3.275647 21 22 23 24 25 21 H 0.000000 22 H 2.443863 0.000000 23 H 4.271394 2.476133 0.000000 24 H 4.936257 4.281665 2.482117 0.000000 25 H 4.280383 4.933248 4.285497 2.465240 0.000000 26 O 3.852265 5.581833 5.990092 4.876248 2.697425 27 H 4.272608 6.235503 6.938761 6.015451 3.913856 28 H 3.582688 5.353609 5.824966 4.784740 2.634455 26 27 28 26 O 0.000000 27 H 1.224408 0.000000 28 H 2.017677 2.856559 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686216 0.621010 0.562840 2 6 0 0.416633 -0.417129 0.187332 3 6 0 1.915256 -0.074700 0.491251 4 6 0 2.781911 -1.299210 0.165474 5 8 0 3.851180 -1.366795 0.991535 6 1 0 4.362707 -2.150198 0.737546 7 8 0 2.543861 -2.103721 -0.700360 8 6 0 2.428288 1.116550 -0.285306 9 8 0 3.699629 1.126790 -0.583889 10 1 0 3.883026 1.950636 -1.065961 11 8 0 1.701246 2.058026 -0.588322 12 1 0 2.027971 0.150656 1.557078 13 1 0 0.205082 -1.325307 0.754690 14 1 0 0.352554 -0.644483 -0.875920 15 6 0 -2.085085 0.094615 0.243630 16 6 0 -3.159082 0.919632 0.581512 17 6 0 -4.466363 0.536404 0.325233 18 6 0 -4.730672 -0.688569 -0.279847 19 6 0 -3.673271 -1.518764 -0.620587 20 6 0 -2.361680 -1.131340 -0.358517 21 1 0 -1.560465 -1.802943 -0.636866 22 1 0 -3.865429 -2.475283 -1.092461 23 1 0 -5.751094 -0.990700 -0.482941 24 1 0 -5.283092 1.195511 0.595187 25 1 0 -2.956895 1.878346 1.042351 26 8 0 -0.496775 1.854924 -0.063706 27 1 0 0.547026 1.913176 -0.701093 28 1 0 -0.632818 0.795792 1.648237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1310259 0.2619861 0.2256628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1087.4225180132 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.86D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 9.91D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000969 0.001286 0.002191 Ang= 0.31 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) = -802.739172943 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0037 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 0.009272915 -0.011561384 0.010319223 2 6 0.004351774 0.003126695 -0.005747969 3 6 -0.014751954 -0.002183767 0.001033978 4 6 -0.002396539 0.002186352 0.002025175 5 8 -0.004527683 -0.001049386 -0.000329872 6 1 0.000224103 0.000047366 0.001945514 7 8 0.009634612 0.003534331 -0.004357799 8 6 -0.012060998 0.011311627 -0.017068787 9 8 0.009448344 -0.001870897 0.007603648 10 1 0.001501123 -0.001355139 0.000937589 11 8 0.044662396 -0.033945003 0.039991825 12 1 0.003327182 -0.003137214 -0.000133578 13 1 -0.001304425 -0.002099010 0.003835145 14 1 -0.002702888 0.000830536 0.000806071 15 6 0.000100269 0.003891957 0.001302220 16 6 0.000103645 0.000623090 -0.001815466 17 6 0.000047061 -0.000172152 -0.001348866 18 6 -0.001151596 -0.000088502 0.000132278 19 6 -0.001870665 -0.000110582 0.000303592 20 6 0.001332368 -0.000006224 0.000549956 21 1 -0.000302727 0.000063867 0.000526391 22 1 -0.000158151 -0.000081764 0.000310633 23 1 -0.000229837 0.000035815 -0.000084252 24 1 -0.000076105 0.000136304 -0.000348876 25 1 0.000508806 -0.000568344 -0.000177128 26 8 0.000584645 -0.029821375 0.012417433 27 1 -0.041878463 0.057328445 -0.054275564 28 1 -0.001687211 0.004934358 0.001647486 ------------------------------------------------------------------- Cartesian Forces: Max 0.057328445 RMS 0.013532846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045710133 RMS 0.006136508 Search for a local minimum. Step number 5 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.17D-02 DEPred=-3.86D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 8.4853D-01 1.4612D+00 Trust test= 1.08D+00 RLast= 4.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.00369 Eigenvalues --- 0.00380 0.00509 0.01135 0.01304 0.01485 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03202 0.03629 Eigenvalues --- 0.03876 0.04724 0.04905 0.05304 0.05993 Eigenvalues --- 0.06319 0.06496 0.09205 0.10049 0.14222 Eigenvalues --- 0.15401 0.15795 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16488 0.18421 Eigenvalues --- 0.19056 0.19717 0.21998 0.22000 0.22055 Eigenvalues --- 0.23488 0.24992 0.25046 0.25217 0.25483 Eigenvalues --- 0.27469 0.27914 0.28184 0.28528 0.28697 Eigenvalues --- 0.31862 0.33820 0.34686 0.34806 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34876 0.35141 0.38189 0.38571 0.39879 Eigenvalues --- 0.41141 0.41768 0.41789 0.41791 0.44970 Eigenvalues --- 0.52728 0.73133 1.01753 RFO step: Lambda=-3.14245223D-02 EMin= 2.36801854D-03 Quartic linear search produced a step of 0.54173. Iteration 1 RMS(Cart)= 0.08101994 RMS(Int)= 0.01420403 Iteration 2 RMS(Cart)= 0.01306189 RMS(Int)= 0.00890582 Iteration 3 RMS(Cart)= 0.00153439 RMS(Int)= 0.00887763 Iteration 4 RMS(Cart)= 0.00011697 RMS(Int)= 0.00887749 Iteration 5 RMS(Cart)= 0.00001037 RMS(Int)= 0.00887749 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00887749 Iteration 7 RMS(Cart)= 0.00000018 RMS(Int)= 0.00887749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94883 -0.00523 -0.01302 -0.01586 -0.02870 2.92013 R2 2.88814 0.00195 -0.00751 0.01176 0.00425 2.89240 R3 2.63953 0.00131 -0.02348 0.01206 -0.01065 2.62888 R4 2.07998 0.00278 0.00509 0.00873 0.01381 2.09379 R5 2.96120 -0.00432 -0.01038 -0.01703 -0.03270 2.92850 R6 2.06269 0.00019 0.00376 -0.00076 0.00300 2.06570 R7 2.05824 0.00092 0.00222 0.00252 0.00474 2.06298 R8 2.90099 -0.00058 0.02185 -0.01143 0.01042 2.91141 R9 2.85675 0.00260 0.01165 0.00610 0.01708 2.87383 R10 2.06964 -0.00075 -0.00326 -0.00113 -0.00439 2.06525 R11 2.55657 -0.00325 0.02194 -0.02464 -0.00270 2.55387 R12 2.27833 -0.01092 0.05574 -0.04253 0.01321 2.29155 R13 1.83205 0.00190 0.03131 -0.00828 0.02303 1.85508 R14 2.46793 0.01413 -0.04853 0.07187 0.02335 2.49128 R15 2.31966 -0.00156 -0.03553 0.01002 -0.02422 2.29544 R16 1.83678 0.00142 0.03351 -0.01073 0.02277 1.85955 R17 4.28754 0.01566 0.10270 0.13933 0.18819 4.47573 R18 2.20857 0.03717 0.02747 0.05064 0.13557 2.34414 R19 2.63770 0.00258 0.01379 0.00170 0.01549 2.65319 R20 2.63348 0.00118 0.00290 0.00145 0.00434 2.63782 R21 2.61952 0.00142 0.01501 -0.00295 0.01207 2.63159 R22 2.04613 0.00050 0.00260 0.00051 0.00311 2.04925 R23 2.62974 0.00177 0.01755 -0.00273 0.01483 2.64457 R24 2.04784 0.00036 0.00280 -0.00004 0.00276 2.05061 R25 2.62082 0.00114 0.01789 -0.00500 0.01290 2.63372 R26 2.04736 0.00025 0.00253 -0.00037 0.00216 2.04952 R27 2.63144 0.00215 0.01422 -0.00015 0.01406 2.64550 R28 2.04799 0.00032 0.00267 -0.00013 0.00254 2.05053 R29 2.04447 0.00047 0.00890 -0.00227 0.00663 2.05109 R30 2.31380 -0.04571 -0.06276 -0.16370 -0.17127 2.14252 A1 1.94709 -0.00309 -0.02677 -0.00471 -0.03638 1.91071 A2 1.96482 0.00368 0.02277 0.02357 0.04565 2.01048 A3 1.88458 -0.00056 -0.00086 -0.01507 -0.01442 1.87015 A4 1.91210 0.00112 0.02226 0.00019 0.02662 1.93872 A5 1.88080 -0.00104 -0.00571 -0.02516 -0.03214 1.84866 A6 1.87075 -0.00023 -0.01243 0.01971 0.00575 1.87650 A7 2.07585 0.00295 0.01054 -0.00010 0.00607 2.08192 A8 1.86656 0.00056 0.00969 0.00632 0.01602 1.88258 A9 1.90944 -0.00062 -0.00357 0.00716 0.00595 1.91539 A10 1.84041 -0.00088 -0.00964 0.00215 -0.00382 1.83659 A11 1.86629 -0.00096 0.00258 0.00102 0.00221 1.86850 A12 1.89899 -0.00138 -0.01169 -0.01930 -0.03158 1.86740 A13 1.90122 -0.00156 -0.01152 0.00575 -0.00113 1.90009 A14 1.97918 -0.00030 -0.00400 0.01056 -0.00067 1.97851 A15 1.90937 0.00356 0.01530 0.01878 0.03400 1.94336 A16 1.90494 0.00164 0.02513 -0.00654 0.01993 1.92487 A17 1.88867 -0.00175 -0.01135 -0.01698 -0.02951 1.85916 A18 1.87846 -0.00167 -0.01426 -0.01315 -0.02441 1.85406 A19 1.93528 0.00359 -0.01122 0.02101 0.00979 1.94507 A20 2.18120 0.00031 -0.00027 0.00271 0.00243 2.18363 A21 2.16666 -0.00389 0.01147 -0.02367 -0.01220 2.15445 A22 1.87279 0.00070 -0.00048 0.00547 0.00498 1.87777 A23 2.04204 -0.00220 0.01203 -0.01899 -0.00574 2.03630 A24 2.12962 0.00195 0.01682 0.00775 0.02180 2.15142 A25 2.11079 0.00027 -0.02860 0.01169 -0.01554 2.09525 A26 1.87939 0.00314 -0.00695 0.02687 0.01992 1.89931 A27 2.03539 -0.00307 -0.01807 -0.03362 -0.04345 1.99194 A28 2.11029 -0.00988 -0.02359 -0.04589 -0.07822 2.03206 A29 2.03770 -0.00008 0.00403 -0.00351 0.00052 2.03822 A30 2.18329 0.00042 -0.00850 0.00751 -0.00098 2.18230 A31 2.06218 -0.00033 0.00446 -0.00402 0.00042 2.06260 A32 2.11470 0.00009 -0.00161 0.00174 0.00012 2.11482 A33 2.07453 -0.00027 -0.00100 -0.00170 -0.00272 2.07181 A34 2.09391 0.00018 0.00259 -0.00008 0.00249 2.09640 A35 2.09771 -0.00005 -0.00126 0.00018 -0.00106 2.09665 A36 2.09043 0.00004 -0.00012 0.00039 0.00026 2.09068 A37 2.09504 0.00001 0.00138 -0.00057 0.00080 2.09585 A38 2.08168 0.00012 -0.00150 0.00087 -0.00061 2.08107 A39 2.10119 -0.00006 0.00068 -0.00042 0.00025 2.10144 A40 2.10031 -0.00006 0.00082 -0.00045 0.00036 2.10067 A41 2.10058 -0.00003 -0.00041 0.00000 -0.00041 2.10017 A42 2.09453 0.00015 0.00194 0.00026 0.00220 2.09674 A43 2.08807 -0.00013 -0.00153 -0.00026 -0.00179 2.08628 A44 2.10950 0.00020 0.00032 0.00124 0.00154 2.11104 A45 2.10631 0.00029 -0.00285 0.00379 0.00095 2.10726 A46 2.06737 -0.00049 0.00252 -0.00503 -0.00250 2.06486 A47 1.89040 -0.00371 -0.01634 -0.01747 -0.03189 1.85851 A48 1.97269 -0.00867 -0.03060 -0.04107 -0.07216 1.90053 D1 -3.10313 0.00050 0.01199 0.00121 0.00896 -3.09417 D2 -1.02409 0.00172 0.01371 0.00905 0.02106 -1.00303 D3 1.02986 0.00007 0.00343 -0.00651 -0.00433 1.02553 D4 1.02205 -0.00139 -0.01465 -0.01316 -0.03235 0.98970 D5 3.10109 -0.00017 -0.01293 -0.00532 -0.02025 3.08083 D6 -1.12815 -0.00181 -0.02321 -0.02088 -0.04564 -1.17380 D7 -1.03956 -0.00291 -0.01215 -0.04166 -0.05737 -1.09693 D8 1.03947 -0.00169 -0.01043 -0.03382 -0.04527 0.99421 D9 3.09342 -0.00334 -0.02071 -0.04938 -0.07066 3.02276 D10 3.10301 -0.00186 -0.01463 -0.01198 -0.02475 3.07826 D11 -0.04409 -0.00206 -0.01664 -0.01594 -0.03071 -0.07480 D12 -0.99260 0.00151 0.01262 0.01523 0.02745 -0.96515 D13 2.14349 0.00131 0.01061 0.01127 0.02149 2.16498 D14 1.03719 0.00124 0.00673 0.02479 0.03005 1.06723 D15 -2.10991 0.00105 0.00472 0.02083 0.02408 -2.08583 D16 -0.41729 0.00236 0.02250 0.03000 0.06064 -0.35665 D17 -0.09094 -0.00819 -0.05077 -0.13513 -0.20300 -0.29394 D18 -2.59462 0.00288 0.02530 0.01900 0.05310 -2.54152 D19 -2.26827 -0.00767 -0.04797 -0.14613 -0.21054 -2.47880 D20 1.65244 0.00366 0.02691 0.03779 0.07403 1.72647 D21 1.97879 -0.00690 -0.04636 -0.12734 -0.18960 1.78918 D22 3.04242 -0.00117 -0.01922 -0.03618 -0.05574 2.98669 D23 -1.11584 -0.00039 0.00203 -0.03332 -0.03141 -1.14725 D24 0.98110 -0.00021 -0.00786 -0.02988 -0.03895 0.94215 D25 0.94996 -0.00308 -0.03094 -0.04610 -0.07763 0.87233 D26 3.07488 -0.00230 -0.00970 -0.04324 -0.05331 3.02158 D27 -1.11136 -0.00211 -0.01958 -0.03979 -0.06085 -1.17221 D28 -1.06941 -0.00066 -0.01412 -0.02559 -0.04098 -1.11039 D29 1.05551 0.00012 0.00712 -0.02272 -0.01666 1.03885 D30 -3.13073 0.00031 -0.00277 -0.01928 -0.02420 3.12825 D31 -2.57937 -0.00006 0.01196 0.01555 0.02516 -2.55421 D32 0.55216 -0.00004 0.01042 0.01971 0.02780 0.57996 D33 1.53441 0.00026 0.00789 0.00292 0.01353 1.54794 D34 -1.61725 0.00028 0.00635 0.00709 0.01617 -1.60107 D35 -0.50506 0.00233 0.01708 0.03157 0.04825 -0.45680 D36 2.62647 0.00235 0.01555 0.03574 0.05090 2.67737 D37 -2.61776 0.00493 0.02101 0.06381 0.08117 -2.53659 D38 0.56488 0.00415 0.01570 0.05087 0.06274 0.62762 D39 -0.49491 0.00392 0.02169 0.07357 0.09386 -0.40105 D40 2.68773 0.00314 0.01637 0.06064 0.07543 2.76316 D41 1.55102 0.00180 0.01426 0.04264 0.05589 1.60691 D42 -1.54952 0.00102 0.00895 0.02971 0.03747 -1.51206 D43 -3.13456 0.00024 0.00356 0.00460 0.00814 -3.12643 D44 0.01699 0.00019 0.00513 0.00030 0.00545 0.02244 D45 -3.12724 -0.00055 -0.00816 -0.00522 -0.01303 -3.14028 D46 -0.02623 0.00026 -0.00144 0.00748 0.00569 -0.02054 D47 -0.07907 -0.00537 -0.01431 -0.02705 -0.02904 -0.10811 D48 -0.44819 0.02151 0.09641 0.20371 0.28108 -0.16711 D49 3.10517 -0.00613 -0.02114 -0.03978 -0.04833 3.05684 D50 2.73605 0.02075 0.08958 0.19098 0.26179 2.99784 D51 0.00445 0.00181 -0.00897 -0.01540 -0.03950 -0.03504 D52 3.13435 -0.00021 -0.00340 -0.00243 -0.00584 3.12851 D53 0.00372 0.00011 0.00079 0.00186 0.00261 0.00633 D54 -0.00214 -0.00002 -0.00151 0.00120 -0.00030 -0.00243 D55 -3.13276 0.00029 0.00267 0.00549 0.00815 -3.12461 D56 -3.13122 0.00024 0.00441 0.00216 0.00655 -3.12467 D57 0.00616 0.00018 0.00263 0.00269 0.00531 0.01148 D58 0.00479 0.00004 0.00237 -0.00185 0.00052 0.00531 D59 -3.14101 -0.00002 0.00059 -0.00132 -0.00072 3.14146 D60 -0.00087 0.00001 0.00016 0.00015 0.00030 -0.00057 D61 -3.13944 0.00003 0.00094 -0.00021 0.00072 -3.13872 D62 3.12964 -0.00031 -0.00408 -0.00419 -0.00830 3.12134 D63 -0.00893 -0.00029 -0.00330 -0.00456 -0.00788 -0.01681 D64 0.00127 -0.00001 0.00038 -0.00088 -0.00051 0.00076 D65 -3.14005 0.00000 0.00030 -0.00032 -0.00001 -3.14006 D66 3.13983 -0.00003 -0.00040 -0.00051 -0.00093 3.13889 D67 -0.00149 -0.00002 -0.00048 0.00005 -0.00044 -0.00193 D68 0.00138 0.00003 0.00047 0.00024 0.00072 0.00209 D69 -3.14140 0.00004 0.00004 0.00117 0.00122 -3.14019 D70 -3.14049 0.00001 0.00055 -0.00032 0.00022 -3.14027 D71 -0.00009 0.00002 0.00012 0.00061 0.00072 0.00063 D72 -0.00449 -0.00004 -0.00188 0.00114 -0.00074 -0.00523 D73 3.14122 0.00001 -0.00014 0.00060 0.00046 -3.14150 D74 3.13829 -0.00005 -0.00145 0.00021 -0.00124 3.13705 D75 0.00081 -0.00000 0.00029 -0.00033 -0.00004 0.00078 Item Value Threshold Converged? Maximum Force 0.045710 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.458932 0.001800 NO RMS Displacement 0.088264 0.001200 NO Predicted change in Energy=-2.604286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018160 -0.103884 -0.113812 2 6 0 0.120204 -0.137911 1.424873 3 6 0 1.534283 -0.148296 2.058772 4 6 0 1.399017 0.042284 3.581596 5 8 0 2.438890 0.742617 4.086190 6 1 0 2.303193 0.818140 5.055495 7 8 0 0.479878 -0.369225 4.257117 8 6 0 2.322658 -1.412429 1.753549 9 8 0 3.126427 -1.851953 2.701578 10 1 0 3.575999 -2.667559 2.383783 11 8 0 2.256801 -1.998710 0.691750 12 1 0 2.139958 0.685000 1.693850 13 1 0 -0.367379 0.754780 1.825215 14 1 0 -0.416150 -1.000746 1.824386 15 6 0 -1.499633 -0.030978 -0.491475 16 6 0 -1.799064 0.086533 -1.858140 17 6 0 -3.116750 0.144560 -2.304916 18 6 0 -4.172537 0.085251 -1.388270 19 6 0 -3.888045 -0.031181 -0.028890 20 6 0 -2.560969 -0.085538 0.413537 21 1 0 -2.377059 -0.176395 1.479369 22 1 0 -4.695443 -0.079699 0.694426 23 1 0 -5.200458 0.128632 -1.731432 24 1 0 -3.322574 0.232706 -3.366699 25 1 0 -0.981490 0.113564 -2.570036 26 8 0 0.619883 -1.139557 -0.788767 27 1 0 1.369617 -1.625611 -0.090847 28 1 0 0.431240 0.847376 -0.461337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545268 0.000000 3 C 2.670613 1.549696 0.000000 4 C 3.960531 2.513820 1.540653 0.000000 5 O 4.938996 3.637890 2.392167 1.351450 0.000000 6 H 5.741128 4.342914 3.241230 1.895222 0.981667 7 O 4.407206 2.864346 2.448121 1.212635 2.259012 8 C 3.267836 2.565780 1.520765 2.512182 3.177884 9 O 4.568434 3.688535 2.418794 2.710445 3.020207 10 H 5.072316 4.388752 3.258975 3.676582 3.977500 11 O 3.068345 2.926617 2.411393 3.640421 4.366951 12 H 2.923603 2.197485 1.092883 2.127361 2.411633 13 H 2.149206 1.093119 2.118116 2.590884 3.603790 14 H 2.172411 1.091682 2.141448 2.733228 4.038110 15 C 1.530590 2.511512 3.965119 4.999745 6.088138 16 C 2.500112 3.809480 5.148646 6.310342 7.329786 17 C 3.803146 4.946613 6.384329 7.419814 8.489349 18 C 4.349582 5.137236 6.671165 7.466166 8.608880 19 C 3.871500 4.265076 5.811514 6.402659 7.587012 20 C 2.596982 2.866048 4.413823 5.072912 6.258819 21 H 2.847435 2.498153 3.954124 4.327347 5.552789 22 H 4.746663 4.871077 6.377745 6.744856 7.942227 23 H 5.433873 6.192152 7.732987 8.472828 9.621920 24 H 4.649055 5.911788 7.291774 8.402886 9.433983 25 H 2.647323 4.151658 5.274803 6.596550 7.509997 26 O 1.391144 2.480560 3.150747 4.593896 5.533225 27 H 2.059637 2.464080 2.613511 4.033557 4.919298 28 H 1.107985 2.150656 2.925580 4.234392 4.972086 6 7 8 9 10 6 H 0.000000 7 O 2.317698 0.000000 8 C 3.984805 3.279018 0.000000 9 O 3.653497 3.409165 1.318326 0.000000 10 H 4.572546 4.286920 1.882395 0.984033 0.000000 11 O 5.194139 4.304012 1.214694 2.194811 2.247358 12 H 3.368239 3.230726 2.106218 2.902545 3.711856 13 H 4.191740 2.809871 3.455174 4.446319 5.251155 14 H 4.598178 2.668307 2.770482 3.747515 4.362161 15 C 6.778743 5.155773 4.643107 5.908634 6.401617 16 C 8.072306 6.541992 5.681529 6.986359 7.380396 17 C 9.165432 7.500665 6.962938 8.247927 8.642037 18 C 9.164842 7.329523 7.368964 8.588044 9.046887 19 C 8.056287 6.128857 6.607402 7.744255 8.275472 20 C 6.784135 4.909210 5.235082 6.379799 6.943420 21 H 5.973487 3.989380 4.867267 5.881296 6.516346 22 H 8.294935 6.289717 7.221610 8.267478 8.829932 23 H 10.141134 8.269027 8.433104 9.639052 10.088602 24 H 10.145213 8.540698 7.796925 9.097219 9.437684 25 H 8.332724 6.998478 5.651498 6.966214 7.283246 26 O 6.389172 5.106266 3.072014 4.355775 4.597661 27 H 5.773069 4.612475 2.086991 3.306849 3.475280 28 H 5.825848 4.873016 3.686448 4.955243 5.508084 11 12 13 14 15 11 O 0.000000 12 H 2.867082 0.000000 13 H 3.968976 2.511745 0.000000 14 H 3.069766 3.064714 1.756204 0.000000 15 C 4.402588 4.305216 2.695638 2.734519 0.000000 16 C 5.224961 5.337667 4.007915 4.081130 1.404009 17 C 6.515264 6.626853 4.998939 5.065185 2.436073 18 C 7.071475 7.050302 5.025334 5.060730 2.821732 19 C 6.492274 6.310116 4.055926 4.053239 2.432796 20 C 5.191199 4.932712 2.740586 2.725500 1.395872 21 H 5.041213 4.603416 2.241765 2.154937 2.162232 22 H 7.212233 6.950275 4.550514 4.520784 3.409097 23 H 8.124538 8.119348 6.033279 6.067038 3.906288 24 H 7.251182 7.460092 5.996808 6.075859 3.414610 25 H 5.058406 5.315138 4.484030 4.568614 2.147040 26 O 2.368454 3.435553 3.375812 2.814464 2.410327 27 H 1.240466 3.019518 3.514927 2.692126 3.306955 28 H 3.572462 2.755161 2.423775 3.059111 2.121482 16 17 18 19 20 16 C 0.000000 17 C 1.392577 0.000000 18 C 2.419535 1.399444 0.000000 19 C 2.779182 2.409580 1.393702 0.000000 20 C 2.402212 2.784210 2.423392 1.399938 0.000000 21 H 3.397377 3.869233 3.393457 2.139862 1.085392 22 H 3.864225 3.396854 2.153663 1.085096 2.152884 23 H 3.404014 2.161245 1.084557 2.155602 3.407882 24 H 2.148999 1.085134 2.158323 3.395638 3.869302 25 H 1.084415 2.151880 3.402963 3.863475 3.381731 26 O 2.915161 4.232032 4.982655 4.703970 3.560101 27 H 4.011895 5.306891 5.943554 5.494457 4.251558 28 H 2.739379 4.059676 4.757605 4.428894 3.254082 21 22 23 24 25 21 H 0.000000 22 H 2.449569 0.000000 23 H 4.286475 2.486610 0.000000 24 H 4.954365 4.298267 2.492264 0.000000 25 H 4.292944 4.948486 4.301533 2.475791 0.000000 26 O 3.879921 5.619240 6.031028 4.906303 2.703262 27 H 4.313164 6.308047 6.995340 6.016744 3.833902 28 H 3.563845 5.336491 5.817711 4.786446 2.642139 26 27 28 26 O 0.000000 27 H 1.133773 0.000000 28 H 2.022548 2.670857 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676917 0.673905 0.568914 2 6 0 0.401823 -0.362496 0.181556 3 6 0 1.891142 -0.053427 0.478143 4 6 0 2.726252 -1.319404 0.207029 5 8 0 3.773525 -1.411709 1.056214 6 1 0 4.271551 -2.225632 0.825631 7 8 0 2.485503 -2.143689 -0.649172 8 6 0 2.435016 1.118745 -0.323693 9 8 0 3.695736 1.043001 -0.701626 10 1 0 3.925039 1.855586 -1.207044 11 8 0 1.775553 2.101066 -0.598712 12 1 0 2.043015 0.199639 1.530419 13 1 0 0.187358 -1.287861 0.722494 14 1 0 0.328129 -0.591032 -0.883391 15 6 0 -2.063197 0.115023 0.239392 16 6 0 -3.166206 0.903679 0.603581 17 6 0 -4.468326 0.490496 0.333332 18 6 0 -4.698406 -0.729442 -0.312622 19 6 0 -3.611600 -1.521333 -0.678912 20 6 0 -2.305360 -1.101376 -0.401068 21 1 0 -1.483439 -1.743717 -0.700933 22 1 0 -3.773174 -2.469293 -1.181603 23 1 0 -5.710614 -1.054915 -0.526553 24 1 0 -5.304300 1.119082 0.622370 25 1 0 -2.987415 1.857661 1.087220 26 8 0 -0.504880 1.940795 0.020575 27 1 0 0.561501 2.037803 -0.352068 28 1 0 -0.646477 0.780748 1.671315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0913548 0.2650981 0.2275995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1085.8859726652 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.08D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 8.71D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000659 0.001504 0.001877 Ang= 0.29 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) = -802.766938283 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 0.001639813 0.011158147 0.006075313 2 6 0.002319714 -0.002036125 0.000796549 3 6 -0.003703721 -0.002719141 0.006484544 4 6 -0.008366159 -0.005485336 0.009259075 5 8 -0.004298944 0.000073148 0.007550208 6 1 0.000679588 -0.001231293 -0.009595635 7 8 0.015400797 0.006552103 -0.011505828 8 6 -0.000769370 0.006636711 0.002657003 9 8 0.007784749 -0.006246287 0.006123999 10 1 -0.005507055 0.009328350 0.002317485 11 8 0.025166471 -0.022753903 0.015716419 12 1 0.001444279 -0.000374413 -0.002909595 13 1 -0.000550767 -0.001700449 -0.000284334 14 1 -0.000259179 0.000292162 0.000087890 15 6 -0.002360643 -0.000889177 -0.007784484 16 6 -0.003619603 -0.000472489 0.002207551 17 6 0.000639438 -0.000358257 0.004062720 18 6 0.004745070 -0.000277927 0.001909448 19 6 0.002447575 0.000702653 -0.003624867 20 6 -0.002437777 0.000022902 -0.001005428 21 1 -0.001413042 0.000102550 -0.002397792 22 1 0.000606359 0.000026267 -0.000579370 23 1 0.000687070 -0.000040608 0.000189803 24 1 0.000056938 -0.000013261 0.000827153 25 1 -0.000619221 -0.000186465 0.000290506 26 8 0.017723547 -0.023387474 0.019979330 27 1 -0.045817051 0.031379313 -0.049856224 28 1 -0.001618875 0.001898296 0.003008560 ------------------------------------------------------------------- Cartesian Forces: Max 0.049856224 RMS 0.010767719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038465268 RMS 0.005294693 Search for a local minimum. Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.78D-02 DEPred=-2.60D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.4270D+00 2.0714D+00 Trust test= 1.07D+00 RLast= 6.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00269 0.00366 0.00369 Eigenvalues --- 0.00369 0.00517 0.01134 0.01178 0.01297 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.02959 0.03379 Eigenvalues --- 0.03784 0.04060 0.04697 0.05250 0.05607 Eigenvalues --- 0.06246 0.06497 0.09329 0.10220 0.12792 Eigenvalues --- 0.15225 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16329 0.16525 0.18507 Eigenvalues --- 0.18795 0.19477 0.21632 0.22000 0.22003 Eigenvalues --- 0.23485 0.25022 0.25059 0.25223 0.25668 Eigenvalues --- 0.26409 0.27900 0.28243 0.28516 0.28716 Eigenvalues --- 0.31800 0.32847 0.34290 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34868 0.35422 0.35607 0.38222 0.38611 Eigenvalues --- 0.39879 0.41143 0.41790 0.41791 0.41811 Eigenvalues --- 0.48595 0.73586 1.02682 RFO step: Lambda=-1.12871936D-02 EMin= 2.36812925D-03 Quartic linear search produced a step of 0.43143. Iteration 1 RMS(Cart)= 0.07075145 RMS(Int)= 0.00526775 Iteration 2 RMS(Cart)= 0.00355310 RMS(Int)= 0.00491398 Iteration 3 RMS(Cart)= 0.00005118 RMS(Int)= 0.00491394 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00491394 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00491394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92013 0.00052 -0.01238 -0.00542 -0.01714 2.90299 R2 2.89240 0.00262 0.00183 0.00709 0.00893 2.90132 R3 2.62888 0.00716 -0.00459 0.01708 0.01330 2.64218 R4 2.09379 0.00003 0.00596 0.00150 0.00746 2.10125 R5 2.92850 0.00020 -0.01411 -0.00468 -0.02204 2.90646 R6 2.06570 -0.00125 0.00130 -0.00277 -0.00148 2.06422 R7 2.06298 -0.00007 0.00204 0.00051 0.00255 2.06553 R8 2.91141 -0.00456 0.00450 -0.00733 -0.00284 2.90857 R9 2.87383 -0.00274 0.00737 -0.00744 -0.00070 2.87313 R10 2.06525 0.00149 -0.00189 0.00441 0.00252 2.06777 R11 2.55387 -0.00415 -0.00117 0.00241 0.00125 2.55512 R12 2.29155 -0.02031 0.00570 -0.00462 0.00108 2.29263 R13 1.85508 -0.00966 0.00994 -0.01383 -0.00390 1.85118 R14 2.49128 0.00643 0.01007 -0.00193 0.00814 2.49942 R15 2.29544 0.01287 -0.01045 0.00937 -0.00069 2.29475 R16 1.85955 -0.01100 0.00982 -0.01701 -0.00718 1.85237 R17 4.47573 0.00260 0.08119 0.01899 0.07199 4.54772 R18 2.34414 0.03847 0.05849 0.10395 0.19148 2.53562 R19 2.65319 -0.00392 0.00668 -0.00554 0.00114 2.65433 R20 2.63782 -0.00156 0.00187 -0.00319 -0.00132 2.63649 R21 2.63159 -0.00510 0.00521 -0.00872 -0.00351 2.62808 R22 2.04925 -0.00066 0.00134 -0.00131 0.00003 2.04928 R23 2.64457 -0.00556 0.00640 -0.00924 -0.00284 2.64172 R24 2.05061 -0.00082 0.00119 -0.00175 -0.00056 2.05005 R25 2.63372 -0.00583 0.00557 -0.00940 -0.00383 2.62988 R26 2.04952 -0.00071 0.00093 -0.00143 -0.00050 2.04901 R27 2.64550 -0.00448 0.00607 -0.00720 -0.00113 2.64437 R28 2.05053 -0.00084 0.00110 -0.00187 -0.00078 2.04975 R29 2.05109 -0.00260 0.00286 -0.00537 -0.00251 2.04858 R30 2.14252 -0.03585 -0.07389 -0.08072 -0.12445 2.01807 A1 1.91071 0.00756 -0.01570 0.04564 0.02824 1.93895 A2 2.01048 -0.00030 0.01970 -0.01021 0.00978 2.02025 A3 1.87015 -0.00243 -0.00622 -0.01277 -0.01853 1.85163 A4 1.93872 -0.00683 0.01148 -0.03922 -0.02660 1.91212 A5 1.84866 -0.00142 -0.01387 -0.01003 -0.02398 1.82468 A6 1.87650 0.00333 0.00248 0.02674 0.02828 1.90478 A7 2.08192 -0.00054 0.00262 -0.02509 -0.02731 2.05461 A8 1.88258 -0.00143 0.00691 -0.00944 -0.00217 1.88041 A9 1.91539 0.00152 0.00257 0.01934 0.02427 1.93966 A10 1.83659 0.00132 -0.00165 0.00343 0.00404 1.84063 A11 1.86850 -0.00043 0.00095 0.01499 0.01657 1.88507 A12 1.86740 -0.00048 -0.01363 -0.00246 -0.01672 1.85068 A13 1.90009 0.00187 -0.00049 0.01460 0.01736 1.91745 A14 1.97851 0.00137 -0.00029 0.00341 -0.00021 1.97830 A15 1.94336 -0.00090 0.01467 -0.01085 0.00263 1.94599 A16 1.92487 -0.00297 0.00860 -0.00022 0.00841 1.93329 A17 1.85916 0.00018 -0.01273 0.00317 -0.01016 1.84900 A18 1.85406 0.00029 -0.01053 -0.01075 -0.01979 1.83427 A19 1.94507 0.00062 0.00422 -0.00385 -0.00007 1.94501 A20 2.18363 -0.00064 0.00105 -0.00488 -0.00426 2.17937 A21 2.15445 0.00002 -0.00526 0.00835 0.00265 2.15710 A22 1.87777 -0.00151 0.00215 -0.00673 -0.00458 1.87320 A23 2.03630 -0.00729 -0.00248 -0.02654 -0.02840 2.00790 A24 2.15142 0.00055 0.00941 0.00881 0.01672 2.16813 A25 2.09525 0.00675 -0.00670 0.01797 0.01190 2.10715 A26 1.89931 -0.00246 0.00860 -0.02128 -0.01268 1.88663 A27 1.99194 -0.00310 -0.01874 -0.01766 -0.03237 1.95957 A28 2.03206 -0.00145 -0.03375 -0.01112 -0.04787 1.98420 A29 2.03822 -0.00186 0.00023 -0.00796 -0.00773 2.03049 A30 2.18230 0.00325 -0.00042 0.01145 0.01102 2.19333 A31 2.06260 -0.00140 0.00018 -0.00345 -0.00327 2.05933 A32 2.11482 0.00065 0.00005 0.00282 0.00287 2.11768 A33 2.07181 -0.00015 -0.00117 -0.00051 -0.00169 2.07012 A34 2.09640 -0.00050 0.00107 -0.00227 -0.00120 2.09519 A35 2.09665 0.00022 -0.00046 -0.00061 -0.00107 2.09558 A36 2.09068 -0.00001 0.00011 0.00067 0.00078 2.09146 A37 2.09585 -0.00021 0.00035 -0.00005 0.00029 2.09614 A38 2.08107 0.00041 -0.00026 0.00020 -0.00006 2.08101 A39 2.10144 -0.00024 0.00011 -0.00045 -0.00034 2.10110 A40 2.10067 -0.00017 0.00016 0.00025 0.00041 2.10108 A41 2.10017 0.00037 -0.00018 0.00176 0.00158 2.10176 A42 2.09674 -0.00021 0.00095 -0.00023 0.00072 2.09745 A43 2.08628 -0.00016 -0.00077 -0.00153 -0.00230 2.08397 A44 2.11104 -0.00025 0.00067 -0.00070 -0.00004 2.11100 A45 2.10726 0.00114 0.00041 0.00601 0.00642 2.11368 A46 2.06486 -0.00088 -0.00108 -0.00528 -0.00636 2.05850 A47 1.85851 0.00022 -0.01376 -0.00260 -0.01599 1.84251 A48 1.90053 0.00339 -0.03113 0.00680 -0.02343 1.87710 D1 -3.09417 -0.00168 0.00387 0.03251 0.03503 -3.05913 D2 -1.00303 -0.00148 0.00909 0.01189 0.02021 -0.98282 D3 1.02553 -0.00203 -0.00187 0.01405 0.01206 1.03758 D4 0.98970 0.00144 -0.01396 0.05522 0.03941 1.02911 D5 3.08083 0.00164 -0.00874 0.03460 0.02459 3.10542 D6 -1.17380 0.00109 -0.01969 0.03676 0.01643 -1.15736 D7 -1.09693 -0.00086 -0.02475 0.03681 0.01079 -1.08614 D8 0.99421 -0.00065 -0.01953 0.01618 -0.00403 0.99018 D9 3.02276 -0.00121 -0.03048 0.01835 -0.01218 3.01058 D10 3.07826 0.00016 -0.01068 0.01280 0.00253 3.08080 D11 -0.07480 0.00018 -0.01325 0.01788 0.00505 -0.06974 D12 -0.96515 0.00044 0.01184 0.00496 0.01667 -0.94848 D13 2.16498 0.00046 0.00927 0.01004 0.01919 2.18417 D14 1.06723 0.00009 0.01296 0.01095 0.02362 1.09085 D15 -2.08583 0.00011 0.01039 0.01603 0.02613 -2.05969 D16 -0.35665 -0.00008 0.02616 -0.03239 -0.00226 -0.35891 D17 -0.29394 -0.00083 -0.08758 -0.01747 -0.11281 -0.40675 D18 -2.54152 -0.00439 0.02291 -0.05331 -0.02594 -2.56746 D19 -2.47880 -0.00514 -0.09083 -0.03839 -0.13649 -2.61530 D20 1.72647 -0.00097 0.03194 -0.03583 0.00106 1.72753 D21 1.78918 -0.00171 -0.08180 -0.02091 -0.10949 1.67969 D22 2.98669 -0.00129 -0.02405 -0.05070 -0.07544 2.91125 D23 -1.14725 -0.00280 -0.01355 -0.03785 -0.05153 -1.19878 D24 0.94215 -0.00213 -0.01681 -0.05719 -0.07530 0.86685 D25 0.87233 -0.00013 -0.03349 -0.02456 -0.05831 0.81402 D26 3.02158 -0.00164 -0.02300 -0.01171 -0.03440 2.98718 D27 -1.17221 -0.00096 -0.02625 -0.03106 -0.05817 -1.23038 D28 -1.11039 0.00001 -0.01768 -0.02980 -0.04840 -1.15879 D29 1.03885 -0.00151 -0.00719 -0.01695 -0.02449 1.01437 D30 3.12825 -0.00083 -0.01044 -0.03629 -0.04826 3.07999 D31 -2.55421 0.00111 0.01085 0.06104 0.07145 -2.48276 D32 0.57996 0.00059 0.01199 0.00620 0.01783 0.59779 D33 1.54794 0.00011 0.00584 0.04682 0.05352 1.60146 D34 -1.60107 -0.00041 0.00698 -0.00802 -0.00011 -1.60118 D35 -0.45680 0.00115 0.02082 0.05786 0.07814 -0.37866 D36 2.67737 0.00063 0.02196 0.00301 0.02452 2.70189 D37 -2.53659 0.00097 0.03502 -0.00197 0.02899 -2.50760 D38 0.62762 0.00048 0.02707 -0.01436 0.00902 0.63665 D39 -0.40105 0.00215 0.04049 0.01928 0.05800 -0.34305 D40 2.76316 0.00166 0.03254 0.00689 0.03803 2.80120 D41 1.60691 0.00105 0.02411 0.01704 0.03946 1.64638 D42 -1.51206 0.00056 0.01616 0.00465 0.01949 -1.49256 D43 -3.12643 -0.00019 0.00351 -0.02293 -0.01951 3.13724 D44 0.02244 0.00032 0.00235 0.03089 0.03334 0.05578 D45 -3.14028 -0.00001 -0.00562 0.00862 0.00332 -3.13695 D46 -0.02054 0.00039 0.00246 0.02049 0.02262 0.00209 D47 -0.10811 0.00135 -0.01253 0.03869 0.03490 -0.07321 D48 -0.16711 0.00432 0.12127 0.03061 0.13571 -0.03139 D49 3.05684 0.00102 -0.02085 0.02645 0.01434 3.07118 D50 2.99784 0.00399 0.11294 0.01837 0.11515 3.11300 D51 -0.03504 -0.00135 -0.01704 -0.01454 -0.04079 -0.07584 D52 3.12851 0.00017 -0.00252 0.00855 0.00602 3.13453 D53 0.00633 0.00017 0.00113 0.00647 0.00758 0.01390 D54 -0.00243 0.00012 -0.00013 0.00372 0.00360 0.00117 D55 -3.12461 0.00012 0.00352 0.00164 0.00516 -3.11946 D56 -3.12467 -0.00023 0.00283 -0.01194 -0.00913 -3.13379 D57 0.01148 -0.00011 0.00229 -0.00720 -0.00490 0.00658 D58 0.00531 -0.00021 0.00022 -0.00682 -0.00659 -0.00128 D59 3.14146 -0.00009 -0.00031 -0.00207 -0.00237 3.13909 D60 -0.00057 0.00000 0.00013 0.00029 0.00041 -0.00016 D61 -3.13872 -0.00004 0.00031 -0.00137 -0.00106 -3.13978 D62 3.12134 0.00001 -0.00358 0.00242 -0.00117 3.12017 D63 -0.01681 -0.00004 -0.00340 0.00076 -0.00265 -0.01945 D64 0.00076 -0.00005 -0.00022 -0.00129 -0.00151 -0.00075 D65 -3.14006 -0.00003 -0.00001 -0.00099 -0.00099 -3.14105 D66 3.13889 -0.00000 -0.00040 0.00038 -0.00003 3.13886 D67 -0.00193 0.00002 -0.00019 0.00068 0.00049 -0.00144 D68 0.00209 -0.00004 0.00031 -0.00177 -0.00146 0.00063 D69 -3.14019 0.00005 0.00052 0.00098 0.00152 -3.13867 D70 -3.14027 -0.00006 0.00010 -0.00207 -0.00198 3.14094 D71 0.00063 0.00002 0.00031 0.00068 0.00100 0.00163 D72 -0.00523 0.00017 -0.00032 0.00594 0.00563 0.00040 D73 -3.14150 0.00004 0.00020 0.00128 0.00149 -3.14001 D74 3.13705 0.00009 -0.00053 0.00320 0.00267 3.13972 D75 0.00078 -0.00004 -0.00002 -0.00146 -0.00146 -0.00069 Item Value Threshold Converged? Maximum Force 0.038465 0.000450 NO RMS Force 0.005295 0.000300 NO Maximum Displacement 0.281878 0.001800 NO RMS Displacement 0.072056 0.001200 NO Predicted change in Energy=-8.761841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046478 -0.131542 -0.050014 2 6 0 0.101244 -0.211642 1.476965 3 6 0 1.524260 -0.190362 2.060159 4 6 0 1.463473 0.053363 3.578675 5 8 0 2.475107 0.849388 3.992370 6 1 0 2.376609 0.967304 4.959850 7 8 0 0.587318 -0.354486 4.312077 8 6 0 2.322567 -1.445888 1.747168 9 8 0 3.130738 -1.850742 2.712732 10 1 0 3.593934 -2.657515 2.403831 11 8 0 2.252295 -2.056577 0.699926 12 1 0 2.114641 0.633100 1.647042 13 1 0 -0.402349 0.657512 1.906111 14 1 0 -0.414962 -1.087937 1.877417 15 6 0 -1.524006 -0.046444 -0.458497 16 6 0 -1.783434 0.107773 -1.830303 17 6 0 -3.084190 0.187734 -2.315837 18 6 0 -4.166614 0.114651 -1.434219 19 6 0 -3.924781 -0.039225 -0.072384 20 6 0 -2.613594 -0.119188 0.409841 21 1 0 -2.471580 -0.240383 1.477707 22 1 0 -4.753312 -0.100384 0.624992 23 1 0 -5.182870 0.175931 -1.807252 24 1 0 -3.256575 0.305090 -3.380441 25 1 0 -0.944522 0.144496 -2.516501 26 8 0 0.581780 -1.148495 -0.775284 27 1 0 1.364454 -1.542877 -0.165092 28 1 0 0.383185 0.849116 -0.350175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536197 0.000000 3 C 2.631256 1.538033 0.000000 4 C 3.934657 2.518547 1.539151 0.000000 5 O 4.864306 3.617772 2.391365 1.352110 0.000000 6 H 5.672525 4.324082 3.236494 1.891229 0.979604 7 O 4.413529 2.880023 2.444572 1.213205 2.261697 8 C 3.251114 2.555514 1.520396 2.517979 3.214419 9 O 4.547870 3.659455 2.400726 2.674929 3.059089 10 H 5.065027 4.363515 3.238596 3.642525 4.009189 11 O 3.090716 2.938469 2.421369 3.655309 4.397097 12 H 2.852211 2.190042 1.094214 2.119273 2.382703 13 H 2.139083 1.092337 2.110555 2.577548 3.559360 14 H 2.182994 1.093034 2.144672 2.779454 4.071701 15 C 1.535314 2.532734 3.956800 5.023320 6.050259 16 C 2.498743 3.819955 5.115215 6.308915 7.251805 17 C 3.803102 4.969087 6.366326 7.446110 8.434277 18 C 4.353407 5.176492 6.685040 7.538616 8.608145 19 C 3.879467 4.317301 5.853429 6.509384 7.633507 20 C 2.608008 2.918501 4.455385 5.166600 6.298216 21 H 2.868257 2.572984 4.038377 4.470458 5.655161 22 H 4.755092 4.930005 6.440165 6.884497 8.030650 23 H 5.437366 6.233631 7.750912 8.555531 9.629838 24 H 4.646194 5.927592 7.259614 8.412581 9.354506 25 H 2.639363 4.143456 5.210838 6.554229 7.386212 26 O 1.398184 2.486209 3.137838 4.602043 5.505156 27 H 1.998960 2.462567 2.608942 4.071066 4.923512 28 H 1.111933 2.131463 2.862215 4.151638 4.820148 6 7 8 9 10 6 H 0.000000 7 O 2.316959 0.000000 8 C 4.018425 3.283444 0.000000 9 O 3.682340 3.356438 1.322634 0.000000 10 H 4.599394 4.240883 1.874999 0.980231 0.000000 11 O 5.225539 4.326303 1.214329 2.205770 2.250426 12 H 3.339912 3.226523 2.091758 2.887493 3.686351 13 H 4.140519 2.791460 3.445972 4.407344 5.216072 14 H 4.638779 2.733146 2.763903 3.721776 4.337273 15 C 6.752848 5.225988 4.649681 5.914291 6.419029 16 C 8.009427 6.600225 5.663162 6.973094 7.381788 17 C 9.130370 7.596263 6.957712 8.250286 8.658409 18 C 9.188302 7.472608 7.393644 8.620401 9.090745 19 C 8.126745 6.299359 6.657239 7.798642 8.337755 20 C 6.839968 5.052588 5.283396 6.426426 6.996607 21 H 6.090054 4.171753 4.950727 5.958566 6.594747 22 H 8.412296 6.494728 7.289563 8.341503 8.909529 23 H 10.176721 8.427490 8.461430 9.677487 10.138734 24 H 10.086215 8.624696 7.777219 9.086922 9.442686 25 H 8.222088 7.016052 5.601970 6.923410 7.256619 26 O 6.371010 5.148954 3.079212 4.376825 4.632169 27 H 5.795730 4.696941 2.141057 3.390636 3.579436 28 H 5.673100 4.819431 3.664300 4.921349 5.494535 11 12 13 14 15 11 O 0.000000 12 H 2.854880 0.000000 13 H 3.983503 2.530405 0.000000 14 H 3.072297 3.068213 1.745730 0.000000 15 C 4.432046 4.258501 2.710174 2.787684 0.000000 16 C 5.231976 5.250037 4.021244 4.129119 1.404613 17 C 6.527620 6.552145 5.023724 5.131811 2.436949 18 C 7.104308 7.015491 5.061837 5.146653 2.821588 19 C 6.543886 6.315304 4.099685 4.149741 2.431637 20 C 5.245427 4.944978 2.780592 2.815358 1.395172 21 H 5.120400 4.671731 2.295966 2.260042 2.164346 22 H 7.273984 6.982218 4.598538 4.622241 3.406652 23 H 8.157923 8.086706 6.072427 6.156874 3.905877 24 H 7.250829 7.364315 6.018176 6.136804 3.415132 25 H 5.040810 5.189634 4.485157 4.594109 2.146542 26 O 2.406549 3.375116 3.379357 2.834428 2.397750 27 H 1.341791 2.929418 3.500455 2.746841 3.266283 28 H 3.611002 2.652070 2.396790 3.058002 2.109772 16 17 18 19 20 16 C 0.000000 17 C 1.390720 0.000000 18 C 2.415880 1.397939 0.000000 19 C 2.774393 2.406488 1.391673 0.000000 20 C 2.399776 2.782980 2.422211 1.399338 0.000000 21 H 3.396717 3.866464 3.387994 2.134254 1.084063 22 H 3.859013 3.393737 2.151930 1.084683 2.150590 23 H 3.400198 2.159458 1.084291 2.153798 3.406431 24 H 2.147558 1.084838 2.156901 3.392388 3.867774 25 H 1.084431 2.149492 3.399133 3.858679 3.379173 26 O 2.878456 4.195014 4.957517 4.694001 3.560114 27 H 3.925147 5.235566 5.911920 5.499598 4.264072 28 H 2.726648 4.040290 4.734476 4.407368 3.239741 21 22 23 24 25 21 H 0.000000 22 H 2.439882 0.000000 23 H 4.279646 2.485293 0.000000 24 H 4.951299 4.295128 2.490426 0.000000 25 H 4.293452 4.943261 4.297397 2.473413 0.000000 26 O 3.901748 5.614492 6.004187 4.861350 2.652029 27 H 4.371548 6.334989 6.965519 5.925147 3.702395 28 H 3.560596 5.313766 5.792860 4.767215 2.636715 26 27 28 26 O 0.000000 27 H 1.067919 0.000000 28 H 2.051976 2.592060 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657955 0.612681 0.533044 2 6 0 0.421883 -0.384891 0.087282 3 6 0 1.884457 -0.057860 0.432928 4 6 0 2.765167 -1.300004 0.208396 5 8 0 3.725280 -1.402772 1.154875 6 1 0 4.244024 -2.210039 0.957772 7 8 0 2.589774 -2.126397 -0.662339 8 6 0 2.431828 1.136579 -0.332124 9 8 0 3.702519 1.040131 -0.686247 10 1 0 3.948210 1.859465 -1.164976 11 8 0 1.782622 2.123656 -0.612848 12 1 0 1.997929 0.203999 1.489270 13 1 0 0.214089 -1.340133 0.574656 14 1 0 0.363103 -0.575167 -0.987456 15 6 0 -2.063831 0.083644 0.215516 16 6 0 -3.140127 0.876736 0.646246 17 6 0 -4.457285 0.500440 0.406250 18 6 0 -4.732923 -0.688029 -0.276243 19 6 0 -3.676503 -1.483417 -0.709937 20 6 0 -2.353364 -1.099138 -0.465441 21 1 0 -1.561704 -1.748048 -0.822351 22 1 0 -3.872817 -2.407282 -1.243297 23 1 0 -5.757919 -0.986097 -0.466570 24 1 0 -5.269966 1.132398 0.748379 25 1 0 -2.926312 1.808527 1.158143 26 8 0 -0.524630 1.913575 0.038253 27 1 0 0.502438 2.057551 -0.216408 28 1 0 -0.613681 0.638845 1.643787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0935779 0.2622271 0.2265949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1084.6356052792 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 8.76D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 -0.004518 0.000122 0.000065 Ang= -0.52 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) = -802.780117569 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0038 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 -0.006342229 0.014389473 0.000888132 2 6 -0.002854364 -0.002741603 0.002776849 3 6 0.004464152 -0.001662317 0.005952024 4 6 -0.013047859 -0.001527316 0.007563223 5 8 -0.003358313 -0.002474193 0.007030321 6 1 0.000452683 -0.001141075 -0.007652008 7 8 0.016549345 0.005223899 -0.011680303 8 6 -0.002416254 0.001074838 0.002810500 9 8 0.007671644 -0.005912142 0.004691141 10 1 -0.003540800 0.006270642 0.002282758 11 8 0.020857465 -0.012142943 0.014326874 12 1 -0.000492433 0.000509245 -0.002978781 13 1 -0.000923480 -0.000432162 -0.001006926 14 1 0.000571219 -0.000406956 -0.001327464 15 6 -0.000672542 -0.001503091 -0.007156614 16 6 -0.001779944 -0.000542175 0.002102693 17 6 0.000208211 -0.000310447 0.003366140 18 6 0.003477273 -0.000223231 0.001409452 19 6 0.002280492 0.000351262 -0.002491668 20 6 -0.001117686 0.000542134 -0.000482306 21 1 0.000332429 -0.000066291 -0.001027270 22 1 0.000392479 0.000029163 -0.000451792 23 1 0.000479746 -0.000019189 0.000204494 24 1 0.000099001 -0.000084385 0.000654115 25 1 -0.000711298 0.000005963 0.000224289 26 8 0.018688303 -0.011395090 0.016366377 27 1 -0.039920898 0.016439340 -0.037953727 28 1 0.000653658 -0.002251353 0.001559478 ------------------------------------------------------------------- Cartesian Forces: Max 0.039920898 RMS 0.008643643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030347808 RMS 0.004233219 Search for a local minimum. Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.32D-02 DEPred=-8.76D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 2.4000D+00 1.3685D+00 Trust test= 1.50D+00 RLast= 4.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00291 0.00369 0.00369 Eigenvalues --- 0.00378 0.00547 0.01075 0.01134 0.01338 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.02842 0.03267 Eigenvalues --- 0.03712 0.04134 0.04756 0.05238 0.05342 Eigenvalues --- 0.06318 0.06606 0.07872 0.09119 0.10349 Eigenvalues --- 0.15275 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16009 0.16033 0.16380 0.16724 0.17779 Eigenvalues --- 0.19210 0.19526 0.20374 0.22000 0.22013 Eigenvalues --- 0.22882 0.23549 0.25036 0.25218 0.25413 Eigenvalues --- 0.26069 0.27844 0.28232 0.28303 0.28730 Eigenvalues --- 0.29221 0.31989 0.33959 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34817 Eigenvalues --- 0.34895 0.34969 0.35479 0.38210 0.38680 Eigenvalues --- 0.39894 0.41163 0.41790 0.41794 0.41797 Eigenvalues --- 0.46285 0.73030 0.96914 RFO step: Lambda=-1.43043210D-02 EMin= 2.36057779D-03 Quartic linear search produced a step of 1.18842. Iteration 1 RMS(Cart)= 0.10572612 RMS(Int)= 0.01976556 Iteration 2 RMS(Cart)= 0.01620173 RMS(Int)= 0.00281249 Iteration 3 RMS(Cart)= 0.00032771 RMS(Int)= 0.00280832 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00280832 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00280832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90299 0.00137 -0.02037 -0.01313 -0.03203 2.87096 R2 2.90132 -0.00201 0.01061 -0.01857 -0.00796 2.89337 R3 2.64218 0.00518 0.01581 0.01111 0.02771 2.66989 R4 2.10125 -0.00215 0.00887 -0.00332 0.00555 2.10679 R5 2.90646 0.00380 -0.02619 0.00066 -0.02800 2.87846 R6 2.06422 -0.00031 -0.00176 0.00265 0.00089 2.06511 R7 2.06553 -0.00043 0.00304 0.00109 0.00412 2.06966 R8 2.90857 -0.00469 -0.00337 -0.00916 -0.01253 2.89605 R9 2.87313 -0.00110 -0.00083 0.01051 0.00923 2.88236 R10 2.06777 0.00124 0.00299 0.00248 0.00547 2.07324 R11 2.55512 -0.00449 0.00148 -0.00404 -0.00256 2.55256 R12 2.29263 -0.02077 0.00128 -0.01007 -0.00879 2.28384 R13 1.85118 -0.00774 -0.00463 -0.00086 -0.00549 1.84569 R14 2.49942 0.00751 0.00967 0.02959 0.03926 2.53868 R15 2.29475 0.00708 -0.00082 -0.01121 -0.01203 2.28272 R16 1.85237 -0.00755 -0.00854 0.00187 -0.00667 1.84570 R17 4.54772 0.00329 0.08555 0.07759 0.15407 4.70179 R18 2.53562 0.03035 0.22756 0.20588 0.44239 2.97800 R19 2.65433 -0.00415 0.00136 -0.00194 -0.00058 2.65375 R20 2.63649 -0.00259 -0.00157 -0.00737 -0.00894 2.62755 R21 2.62808 -0.00366 -0.00417 0.00007 -0.00409 2.62399 R22 2.04928 -0.00069 0.00004 -0.00048 -0.00044 2.04883 R23 2.64172 -0.00377 -0.00338 0.00238 -0.00101 2.64071 R24 2.05005 -0.00067 -0.00067 -0.00028 -0.00095 2.04910 R25 2.62988 -0.00408 -0.00456 0.00060 -0.00396 2.62592 R26 2.04901 -0.00052 -0.00060 0.00006 -0.00054 2.04847 R27 2.64437 -0.00379 -0.00135 -0.00054 -0.00189 2.64248 R28 2.04975 -0.00059 -0.00093 -0.00003 -0.00096 2.04880 R29 2.04858 -0.00096 -0.00298 0.00456 0.00158 2.05016 R30 2.01807 -0.02682 -0.14789 -0.13994 -0.27744 1.74064 A1 1.93895 0.00352 0.03356 -0.00763 0.02556 1.96451 A2 2.02025 -0.00114 0.01162 -0.00186 0.01011 2.03036 A3 1.85163 -0.00055 -0.02202 0.00193 -0.01981 1.83182 A4 1.91212 -0.00308 -0.03161 -0.00692 -0.03779 1.87433 A5 1.82468 0.00031 -0.02850 0.01738 -0.01040 1.81428 A6 1.90478 0.00117 0.03361 -0.00024 0.03219 1.93697 A7 2.05461 -0.00203 -0.03246 -0.03220 -0.07077 1.98383 A8 1.88041 -0.00106 -0.00258 -0.00795 -0.01062 1.86980 A9 1.93966 0.00079 0.02885 0.00959 0.04248 1.98214 A10 1.84063 0.00145 0.00480 0.00911 0.01497 1.85559 A11 1.88507 0.00102 0.01969 0.02701 0.04857 1.93363 A12 1.85068 -0.00000 -0.01987 -0.00401 -0.02489 1.82579 A13 1.91745 0.00098 0.02063 0.00352 0.02739 1.94484 A14 1.97830 0.00246 -0.00025 0.01451 0.01044 1.98874 A15 1.94599 -0.00230 0.00312 -0.02138 -0.01988 1.92611 A16 1.93329 -0.00306 0.01000 0.00318 0.01234 1.94562 A17 1.84900 0.00118 -0.01208 0.00249 -0.00988 1.83912 A18 1.83427 0.00056 -0.02352 -0.00365 -0.02564 1.80863 A19 1.94501 0.00107 -0.00008 0.01240 0.00513 1.95014 A20 2.17937 0.00021 -0.00507 0.00620 -0.00608 2.17329 A21 2.15710 -0.00118 0.00314 -0.00328 -0.00737 2.14973 A22 1.87320 -0.00072 -0.00544 0.00361 -0.00183 1.87137 A23 2.00790 -0.00323 -0.03375 -0.01055 -0.04323 1.96467 A24 2.16813 -0.00095 0.01986 0.01095 0.02832 2.19645 A25 2.10715 0.00419 0.01414 -0.00047 0.01485 2.12200 A26 1.88663 -0.00014 -0.01507 0.01332 -0.00175 1.88488 A27 1.95957 -0.00125 -0.03846 -0.02556 -0.06287 1.89670 A28 1.98420 0.00396 -0.05689 0.00365 -0.05612 1.92808 A29 2.03049 0.00195 -0.00919 0.01995 0.01075 2.04124 A30 2.19333 -0.00263 0.01310 -0.03043 -0.01734 2.17599 A31 2.05933 0.00068 -0.00389 0.01052 0.00663 2.06596 A32 2.11768 -0.00069 0.00341 -0.00782 -0.00441 2.11327 A33 2.07012 0.00063 -0.00201 0.00506 0.00305 2.07317 A34 2.09519 0.00006 -0.00143 0.00273 0.00130 2.09649 A35 2.09558 0.00027 -0.00127 0.00068 -0.00059 2.09500 A36 2.09146 -0.00013 0.00092 -0.00105 -0.00013 2.09133 A37 2.09614 -0.00014 0.00035 0.00037 0.00072 2.09686 A38 2.08101 0.00040 -0.00007 0.00189 0.00181 2.08282 A39 2.10110 -0.00018 -0.00041 -0.00067 -0.00108 2.10002 A40 2.10108 -0.00023 0.00048 -0.00122 -0.00073 2.10034 A41 2.10176 -0.00015 0.00188 -0.00208 -0.00020 2.10156 A42 2.09745 -0.00002 0.00085 0.00196 0.00282 2.10027 A43 2.08397 0.00017 -0.00274 0.00012 -0.00262 2.08135 A44 2.11100 -0.00050 -0.00005 -0.00319 -0.00325 2.10776 A45 2.11368 -0.00023 0.00763 -0.00731 0.00032 2.11400 A46 2.05850 0.00073 -0.00756 0.01049 0.00293 2.06143 A47 1.84251 0.00093 -0.01901 -0.00983 -0.03276 1.80975 A48 1.87710 0.00805 -0.02784 0.02503 -0.00055 1.87655 D1 -3.05913 -0.00074 0.04163 0.04187 0.08227 -2.97686 D2 -0.98282 -0.00099 0.02402 0.02644 0.05035 -0.93247 D3 1.03758 -0.00119 0.01433 0.02218 0.03687 1.07446 D4 1.02911 0.00138 0.04683 0.05961 0.10392 1.13303 D5 3.10542 0.00113 0.02922 0.04419 0.07200 -3.10577 D6 -1.15736 0.00094 0.01953 0.03993 0.05852 -1.09884 D7 -1.08614 0.00101 0.01282 0.05966 0.07114 -1.01500 D8 0.99018 0.00076 -0.00479 0.04424 0.03921 1.02939 D9 3.01058 0.00057 -0.01448 0.03998 0.02574 3.03632 D10 3.08080 0.00093 0.00301 0.01181 0.01477 3.09556 D11 -0.06974 0.00103 0.00600 0.01651 0.02244 -0.04731 D12 -0.94848 -0.00028 0.01981 -0.00198 0.01762 -0.93086 D13 2.18417 -0.00017 0.02280 0.00272 0.02529 2.20945 D14 1.09085 -0.00021 0.02807 0.00370 0.03206 1.12291 D15 -2.05969 -0.00010 0.03106 0.00839 0.03973 -2.01997 D16 -0.35891 -0.00179 -0.00268 -0.04392 -0.04360 -0.40251 D17 -0.40675 0.00136 -0.13407 0.05151 -0.08737 -0.49412 D18 -2.56746 -0.00304 -0.03083 -0.02603 -0.05378 -2.62124 D19 -2.61530 0.00011 -0.16221 0.06941 -0.09755 -2.71285 D20 1.72753 -0.00238 0.00126 -0.04285 -0.03775 1.68978 D21 1.67969 0.00076 -0.13012 0.05258 -0.08152 1.59817 D22 2.91125 -0.00074 -0.08966 -0.04873 -0.13947 2.77177 D23 -1.19878 -0.00219 -0.06124 -0.03118 -0.09249 -1.29127 D24 0.86685 -0.00142 -0.08949 -0.04102 -0.13200 0.73485 D25 0.81402 0.00078 -0.06930 -0.02533 -0.09488 0.71914 D26 2.98718 -0.00067 -0.04088 -0.00777 -0.04790 2.93928 D27 -1.23038 0.00010 -0.06914 -0.01762 -0.08740 -1.31778 D28 -1.15879 -0.00035 -0.05752 -0.03691 -0.09597 -1.25476 D29 1.01437 -0.00180 -0.02910 -0.01935 -0.04898 0.96538 D30 3.07999 -0.00103 -0.05735 -0.02920 -0.08849 2.99150 D31 -2.48276 0.00044 0.08492 -0.11076 -0.02561 -2.50837 D32 0.59779 0.00229 0.02119 0.16237 0.18342 0.78120 D33 1.60146 -0.00124 0.06360 -0.13435 -0.06999 1.53147 D34 -1.60118 0.00061 -0.00013 0.13879 0.13903 -1.46215 D35 -0.37866 -0.00108 0.09287 -0.13292 -0.04048 -0.41914 D36 2.70189 0.00077 0.02914 0.14021 0.16855 2.87043 D37 -2.50760 -0.00060 0.03446 -0.05899 -0.02933 -2.53693 D38 0.63665 -0.00023 0.01072 -0.02668 -0.02052 0.61613 D39 -0.34305 0.00017 0.06893 -0.04101 0.02586 -0.31719 D40 2.80120 0.00054 0.04520 -0.00869 0.03467 2.83587 D41 1.64638 0.00043 0.04690 -0.03858 0.00625 1.65263 D42 -1.49256 0.00080 0.02317 -0.00627 0.01506 -1.47750 D43 3.13724 0.00092 -0.02319 0.13330 0.10970 -3.03624 D44 0.05578 -0.00096 0.03962 -0.13610 -0.09607 -0.04029 D45 -3.13695 0.00026 0.00395 0.00506 0.00912 -3.12783 D46 0.00209 -0.00010 0.02688 -0.02600 0.00076 0.00285 D47 -0.07321 0.00178 0.04147 0.04901 0.09577 0.02256 D48 -0.03139 -0.00142 0.16128 -0.03380 0.11387 0.08248 D49 3.07118 0.00218 0.01704 0.08308 0.10540 -3.10660 D50 3.11300 -0.00102 0.13685 0.00027 0.12350 -3.04669 D51 -0.07584 -0.00048 -0.04848 -0.01267 -0.06686 -0.14270 D52 3.13453 0.00012 0.00716 0.00171 0.00893 -3.13973 D53 0.01390 0.00008 0.00900 0.00303 0.01208 0.02599 D54 0.00117 0.00005 0.00428 -0.00238 0.00189 0.00306 D55 -3.11946 0.00000 0.00613 -0.00106 0.00505 -3.11441 D56 -3.13379 -0.00016 -0.01085 -0.00020 -0.01101 3.13838 D57 0.00658 -0.00018 -0.00582 -0.00618 -0.01196 -0.00538 D58 -0.00128 -0.00005 -0.00784 0.00460 -0.00322 -0.00451 D59 3.13909 -0.00007 -0.00281 -0.00138 -0.00417 3.13492 D60 -0.00016 -0.00001 0.00049 -0.00008 0.00042 0.00026 D61 -3.13978 -0.00002 -0.00126 0.00088 -0.00038 -3.14016 D62 3.12017 0.00004 -0.00139 -0.00139 -0.00275 3.11741 D63 -0.01945 0.00003 -0.00314 -0.00043 -0.00356 -0.02301 D64 -0.00075 -0.00002 -0.00179 0.00037 -0.00142 -0.00218 D65 -3.14105 -0.00001 -0.00118 0.00027 -0.00091 3.14122 D66 3.13886 -0.00001 -0.00004 -0.00059 -0.00062 3.13824 D67 -0.00144 0.00000 0.00058 -0.00069 -0.00011 -0.00155 D68 0.00063 0.00001 -0.00173 0.00184 0.00010 0.00074 D69 -3.13867 0.00003 0.00180 0.00075 0.00257 -3.13610 D70 3.14094 -0.00000 -0.00235 0.00194 -0.00041 3.14053 D71 0.00163 0.00002 0.00119 0.00086 0.00206 0.00369 D72 0.00040 0.00002 0.00669 -0.00442 0.00227 0.00267 D73 -3.14001 0.00004 0.00177 0.00138 0.00319 -3.13682 D74 3.13972 0.00001 0.00318 -0.00334 -0.00017 3.13956 D75 -0.00069 0.00002 -0.00174 0.00247 0.00076 0.00007 Item Value Threshold Converged? Maximum Force 0.030348 0.000450 NO RMS Force 0.004233 0.000300 NO Maximum Displacement 0.365710 0.001800 NO RMS Displacement 0.109482 0.001200 NO Predicted change in Energy=-1.488192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087349 -0.188394 0.032355 2 6 0 0.026815 -0.344111 1.539284 3 6 0 1.454819 -0.237443 2.058527 4 6 0 1.483646 0.121180 3.548219 5 8 0 2.513595 0.943179 3.844977 6 1 0 2.527909 1.049961 4.815716 7 8 0 0.780843 -0.388377 4.389067 8 6 0 2.314390 -1.462120 1.762242 9 8 0 3.195703 -1.722714 2.742106 10 1 0 3.715897 -2.506532 2.479479 11 8 0 2.254379 -2.144613 0.767365 12 1 0 1.984948 0.578984 1.552505 13 1 0 -0.526772 0.482660 1.991191 14 1 0 -0.460517 -1.246120 1.924493 15 6 0 -1.539674 -0.068561 -0.437399 16 6 0 -1.749630 0.136629 -1.810674 17 6 0 -3.031800 0.259620 -2.329320 18 6 0 -4.139820 0.180084 -1.481553 19 6 0 -3.943014 -0.025073 -0.121369 20 6 0 -2.649846 -0.150028 0.395792 21 1 0 -2.539539 -0.313851 1.462561 22 1 0 -4.791221 -0.094451 0.550322 23 1 0 -5.142828 0.275807 -1.881398 24 1 0 -3.170425 0.416320 -3.393281 25 1 0 -0.889927 0.175657 -2.470120 26 8 0 0.528049 -1.191291 -0.749704 27 1 0 1.233991 -1.528064 -0.263222 28 1 0 0.349719 0.813432 -0.187298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519249 0.000000 3 C 2.546774 1.523215 0.000000 4 C 3.863309 2.524811 1.532522 0.000000 5 O 4.751995 3.627315 2.388783 1.350756 0.000000 6 H 5.590496 4.351312 3.226613 1.886709 0.976699 7 O 4.446874 2.948183 2.430729 1.208556 2.252000 8 C 3.222303 2.555906 1.525280 2.527189 3.187935 9 O 4.524966 3.659122 2.388302 2.642139 2.964554 10 H 5.082013 4.378282 3.230857 3.609711 3.900080 11 O 3.138586 2.966430 2.437969 3.668923 4.367305 12 H 2.682190 2.164847 1.097109 2.108023 2.380658 13 H 2.116706 1.092808 2.109451 2.568421 3.590604 14 H 2.199597 1.095216 2.168849 2.878500 4.162527 15 C 1.531104 2.537143 3.901942 5.006158 5.982588 16 C 2.503113 3.822184 5.037771 6.258758 7.128254 17 C 3.801055 4.968473 6.295238 7.413089 8.327101 18 C 4.341684 5.173112 6.633738 7.544896 8.556996 19 C 3.862183 4.314986 5.825259 6.552550 7.639190 20 C 2.588427 2.917149 4.429515 5.205489 6.305007 21 H 2.841560 2.567679 4.039295 4.552498 5.726272 22 H 4.733237 4.924820 6.427141 6.957574 8.080332 23 H 5.425477 6.229813 7.701647 8.568244 9.584235 24 H 4.648227 5.927123 7.179309 8.362529 9.218353 25 H 2.653119 4.145587 5.116358 6.469715 7.214811 26 O 1.412845 2.491669 3.107231 4.594331 5.441456 27 H 1.904736 2.471445 2.665517 4.160458 4.962028 28 H 1.114868 2.103629 2.714647 3.964730 4.578038 6 7 8 9 10 6 H 0.000000 7 O 2.302843 0.000000 8 C 3.959779 3.225663 0.000000 9 O 3.526122 3.213174 1.343411 0.000000 10 H 4.417914 4.092389 1.889298 0.976701 0.000000 11 O 5.164230 4.286304 1.207965 2.227935 2.279990 12 H 3.341433 3.229821 2.078131 2.859876 3.657304 13 H 4.198911 2.866770 3.450622 4.391397 5.212863 14 H 4.749932 2.889779 2.788027 3.776716 4.397623 15 C 6.737325 5.364872 4.651262 5.938794 6.486364 16 C 7.939809 6.716824 5.642516 6.974330 7.433956 17 C 9.087715 7.751960 6.948887 8.272292 8.735420 18 C 9.212541 7.681163 7.407826 8.675820 9.198912 19 C 8.209955 6.541472 6.690905 7.876723 8.460554 20 C 6.912660 5.269980 5.313419 6.492225 7.100532 21 H 6.227573 4.426616 4.996895 6.042775 6.706150 22 H 8.548271 6.772758 7.336824 8.440741 9.050461 23 H 10.212290 8.651575 8.479776 9.741764 10.258444 24 H 10.012999 8.764987 7.758295 9.096484 9.510720 25 H 8.095024 7.082235 5.555434 6.889374 7.273670 26 O 6.324283 5.207258 3.094226 4.426231 4.724389 27 H 5.840895 4.811239 2.296544 3.594189 3.826182 28 H 5.461741 4.751140 3.583123 4.807605 5.428168 11 12 13 14 15 11 O 0.000000 12 H 2.847283 0.000000 13 H 4.016854 2.551561 0.000000 14 H 3.084947 3.074033 1.731334 0.000000 15 C 4.489576 4.099024 2.688469 2.851273 0.000000 16 C 5.280382 5.045169 4.008653 4.186321 1.404304 17 C 6.581298 6.351246 4.999173 5.193619 2.431771 18 C 7.165726 6.846709 5.020520 5.212723 2.812978 19 C 6.609840 6.189304 4.048631 4.219513 2.424419 20 C 5.307340 4.832263 2.730025 2.886435 1.390441 21 H 5.178478 4.612616 2.228252 2.324831 2.160958 22 H 7.341032 6.882903 4.538137 4.687182 3.398355 23 H 8.221499 7.917626 6.028905 6.222949 3.896978 24 H 7.300537 7.145987 5.998819 6.195645 3.410527 25 H 5.074605 4.960755 4.486583 4.638800 2.147968 26 O 2.488079 3.249091 3.380423 2.851596 2.373508 27 H 1.575891 2.881050 3.496523 2.781537 3.139061 28 H 3.645427 2.399136 2.371384 3.059068 2.100064 16 17 18 19 20 16 C 0.000000 17 C 1.388554 0.000000 18 C 2.413135 1.397406 0.000000 19 C 2.773235 2.405496 1.389577 0.000000 20 C 2.400220 2.782074 2.419385 1.398339 0.000000 21 H 3.397198 3.866465 3.387134 2.135877 1.084897 22 H 3.857328 3.393121 2.151328 1.084176 2.147662 23 H 3.396788 2.158086 1.084003 2.151228 3.403217 24 H 2.145117 1.084335 2.156441 3.390741 3.866371 25 H 1.084196 2.148138 3.396924 3.857235 3.378881 26 O 2.841980 4.156063 4.919886 4.663183 3.534885 27 H 3.750707 5.065723 5.768877 5.392632 4.173424 28 H 2.738737 4.040995 4.715103 4.374357 3.204004 21 22 23 24 25 21 H 0.000000 22 H 2.439342 0.000000 23 H 4.278652 2.484750 0.000000 24 H 4.950794 4.294167 2.489158 0.000000 25 H 4.292646 4.941268 4.294624 2.472007 0.000000 26 O 3.882539 5.584600 5.965899 4.821994 2.615154 27 H 4.323443 6.246621 6.821749 5.742541 3.504866 28 H 3.512920 5.272343 5.772962 4.777807 2.674837 26 27 28 26 O 0.000000 27 H 0.921105 0.000000 28 H 2.089740 2.504057 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640621 0.547243 0.453651 2 6 0 0.405891 -0.413182 -0.085341 3 6 0 1.824551 -0.085717 0.362271 4 6 0 2.741872 -1.308692 0.255139 5 8 0 3.640577 -1.349658 1.262707 6 1 0 4.247805 -2.092157 1.078558 7 8 0 2.775829 -2.058484 -0.692103 8 6 0 2.429054 1.128571 -0.335269 9 8 0 3.750193 0.999714 -0.542014 10 1 0 4.068267 1.813944 -0.977678 11 8 0 1.830015 2.122117 -0.671718 12 1 0 1.835119 0.193754 1.423135 13 1 0 0.175967 -1.401118 0.321289 14 1 0 0.361604 -0.544459 -1.171759 15 6 0 -2.070221 0.069837 0.184200 16 6 0 -3.112307 0.861073 0.694172 17 6 0 -4.441156 0.507088 0.501985 18 6 0 -4.760184 -0.653186 -0.208458 19 6 0 -3.736461 -1.441879 -0.719219 20 6 0 -2.399832 -1.080159 -0.524454 21 1 0 -1.630722 -1.720568 -0.943200 22 1 0 -3.965614 -2.342718 -1.277266 23 1 0 -5.795981 -0.934132 -0.360957 24 1 0 -5.229692 1.133764 0.903571 25 1 0 -2.863511 1.772678 1.225734 26 8 0 -0.551388 1.885323 0.009004 27 1 0 0.333302 2.055265 -0.183032 28 1 0 -0.541862 0.487661 1.562536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1191698 0.2592000 0.2262195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1085.6456461447 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 2.12D-06 NBF= 504 NBsUse= 502 1.00D-06 EigRej= 9.95D-07 NBFU= 502 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002305 0.001708 0.000406 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) = -802.786954172 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0036 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 -0.016505642 0.013590943 -0.008592613 2 6 -0.004961033 -0.002560992 0.005120260 3 6 0.007639661 0.008189809 0.003924510 4 6 0.009591740 -0.024663013 0.009349751 5 8 -0.005855913 0.005360918 0.003404113 6 1 -0.000415728 -0.000725323 -0.005333623 7 8 0.000099225 0.011257128 -0.008643226 8 6 0.005471579 -0.004593026 0.013427855 9 8 0.002252529 -0.003640604 -0.002564243 10 1 -0.003160214 0.004237215 0.000631101 11 8 0.010002124 -0.002623940 0.009523251 12 1 -0.002181592 0.000216774 -0.002803460 13 1 0.000406719 0.000782984 -0.001276197 14 1 0.003663438 -0.001267133 -0.003607622 15 6 0.001207880 -0.000986213 -0.006085188 16 6 -0.000842519 -0.000848403 0.002558647 17 6 -0.000517236 -0.000208645 0.002593138 18 6 0.002343218 -0.000068283 0.000519508 19 6 0.001688161 -0.000056907 -0.000912883 20 6 -0.003193097 0.000598037 0.000849486 21 1 0.000166867 0.000070765 -0.001619150 22 1 -0.000084280 0.000085840 -0.000544931 23 1 0.000305482 -0.000025766 0.000135164 24 1 -0.000062082 -0.000108768 0.000383882 25 1 -0.000679829 0.000261903 0.000200091 26 8 -0.051075926 0.029854505 -0.030821876 27 1 0.041644823 -0.025074348 0.021751297 28 1 0.003051645 -0.007055455 -0.001567042 ------------------------------------------------------------------- Cartesian Forces: Max 0.051075926 RMS 0.010786972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042838082 RMS 0.005088437 Search for a local minimum. Step number 8 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.84D-03 DEPred=-1.49D-02 R= 4.59D-01 Trust test= 4.59D-01 RLast= 8.07D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00369 0.00369 0.00383 Eigenvalues --- 0.00440 0.00603 0.01054 0.01138 0.01412 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.02666 0.03362 Eigenvalues --- 0.03499 0.04044 0.04848 0.05259 0.05621 Eigenvalues --- 0.06419 0.06742 0.07824 0.08483 0.10039 Eigenvalues --- 0.15412 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16013 0.16034 0.16262 0.16706 0.16886 Eigenvalues --- 0.19189 0.19758 0.22000 0.22003 0.22292 Eigenvalues --- 0.23534 0.24831 0.25072 0.25210 0.26072 Eigenvalues --- 0.27645 0.27890 0.28269 0.28596 0.29036 Eigenvalues --- 0.31727 0.32935 0.33978 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34824 Eigenvalues --- 0.34904 0.35008 0.35513 0.38218 0.38660 Eigenvalues --- 0.39892 0.41194 0.41789 0.41794 0.41823 Eigenvalues --- 0.45927 0.72979 0.94532 RFO step: Lambda=-1.11427662D-02 EMin= 2.36973623D-03 Quartic linear search produced a step of -0.31382. Iteration 1 RMS(Cart)= 0.06476752 RMS(Int)= 0.00464655 Iteration 2 RMS(Cart)= 0.00654599 RMS(Int)= 0.00186356 Iteration 3 RMS(Cart)= 0.00003377 RMS(Int)= 0.00186336 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00186336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87096 0.00794 0.01005 0.01056 0.02032 2.89128 R2 2.89337 0.00017 0.00250 -0.00817 -0.00568 2.88769 R3 2.66989 -0.00028 -0.00869 0.01458 0.00565 2.67554 R4 2.10679 -0.00483 -0.00174 -0.01062 -0.01236 2.09443 R5 2.87846 0.01035 0.00879 0.02232 0.03143 2.90989 R6 2.06511 -0.00014 -0.00028 0.00013 -0.00015 2.06496 R7 2.06966 -0.00186 -0.00129 -0.00280 -0.00409 2.06557 R8 2.89605 -0.00318 0.00393 -0.01482 -0.01089 2.88515 R9 2.88236 -0.00024 -0.00290 -0.00050 -0.00324 2.87912 R10 2.07324 0.00040 -0.00172 0.00465 0.00294 2.07617 R11 2.55256 -0.00239 0.00080 -0.00483 -0.00403 2.54853 R12 2.28384 -0.01082 0.00276 -0.02206 -0.01931 2.26453 R13 1.84569 -0.00539 0.00172 -0.01663 -0.01491 1.83078 R14 2.53868 -0.00212 -0.01232 0.01379 0.00147 2.54015 R15 2.28272 0.00267 0.00377 0.00354 0.00745 2.29017 R16 1.84570 -0.00525 0.00209 -0.01607 -0.01398 1.83172 R17 4.70179 0.03052 -0.04835 0.15128 0.09999 4.80178 R18 2.97800 -0.00955 -0.13883 0.18377 0.04793 3.02593 R19 2.65375 -0.00373 0.00018 -0.01094 -0.01076 2.64299 R20 2.62755 0.00097 0.00281 -0.00537 -0.00257 2.62499 R21 2.62399 -0.00179 0.00128 -0.00849 -0.00721 2.61678 R22 2.04883 -0.00065 0.00014 -0.00245 -0.00231 2.04653 R23 2.64071 -0.00293 0.00032 -0.00915 -0.00883 2.63188 R24 2.04910 -0.00038 0.00030 -0.00197 -0.00168 2.04742 R25 2.62592 -0.00275 0.00124 -0.00988 -0.00863 2.61728 R26 2.04847 -0.00033 0.00017 -0.00153 -0.00136 2.04710 R27 2.64248 -0.00245 0.00059 -0.00909 -0.00850 2.63398 R28 2.04880 -0.00028 0.00030 -0.00166 -0.00136 2.04743 R29 2.05016 -0.00159 -0.00049 -0.00315 -0.00364 2.04652 R30 1.74064 0.04284 0.08707 -0.00492 0.08478 1.82542 A1 1.96451 0.00324 -0.00802 0.02759 0.01943 1.98394 A2 2.03036 -0.00455 -0.00317 -0.02851 -0.03198 1.99838 A3 1.83182 0.00178 0.00622 0.00827 0.01367 1.84549 A4 1.87433 0.00110 0.01186 -0.01846 -0.00648 1.86784 A5 1.81428 0.00060 0.00326 0.02406 0.02678 1.84106 A6 1.93697 -0.00171 -0.01010 -0.00639 -0.01619 1.92078 A7 1.98383 0.00690 0.02221 -0.01113 0.01152 1.99535 A8 1.86980 -0.00301 0.00333 -0.01412 -0.01063 1.85917 A9 1.98214 -0.00265 -0.01333 -0.00341 -0.01734 1.96481 A10 1.85559 -0.00126 -0.00470 0.00919 0.00471 1.86030 A11 1.93363 -0.00297 -0.01524 0.00981 -0.00557 1.92807 A12 1.82579 0.00269 0.00781 0.01152 0.01939 1.84518 A13 1.94484 0.00041 -0.00860 0.00576 -0.00330 1.94154 A14 1.98874 0.00261 -0.00328 0.00527 0.00275 1.99149 A15 1.92611 -0.00298 0.00624 -0.02975 -0.02337 1.90274 A16 1.94562 -0.00411 -0.00387 -0.01063 -0.01439 1.93123 A17 1.83912 0.00245 0.00310 0.02193 0.02510 1.86421 A18 1.80863 0.00166 0.00805 0.00797 0.01581 1.82444 A19 1.95014 0.00047 -0.00161 0.01368 -0.00062 1.94951 A20 2.17329 0.00045 0.00191 0.01027 -0.00053 2.17276 A21 2.14973 0.00030 0.00231 0.00952 -0.00098 2.14876 A22 1.87137 -0.00065 0.00057 0.00209 0.00266 1.87403 A23 1.96467 0.00294 0.01357 -0.00213 0.01110 1.97577 A24 2.19645 -0.00377 -0.00889 -0.01027 -0.01850 2.17796 A25 2.12200 0.00083 -0.00466 0.01227 0.00725 2.12925 A26 1.88488 -0.00158 0.00055 -0.00099 -0.00044 1.88444 A27 1.89670 0.00161 0.01973 -0.01627 0.00318 1.89988 A28 1.92808 0.00895 0.01761 0.02239 0.04099 1.96907 A29 2.04124 0.00122 -0.00337 0.01061 0.00724 2.04848 A30 2.17599 -0.00060 0.00544 -0.01379 -0.00835 2.16764 A31 2.06596 -0.00062 -0.00208 0.00318 0.00110 2.06706 A32 2.11327 -0.00008 0.00138 -0.00365 -0.00226 2.11101 A33 2.07317 0.00034 -0.00096 0.00422 0.00326 2.07643 A34 2.09649 -0.00025 -0.00041 -0.00051 -0.00092 2.09557 A35 2.09500 0.00069 0.00018 0.00178 0.00196 2.09696 A36 2.09133 -0.00023 0.00004 -0.00080 -0.00076 2.09057 A37 2.09686 -0.00046 -0.00022 -0.00098 -0.00120 2.09565 A38 2.08282 0.00020 -0.00057 0.00139 0.00083 2.08365 A39 2.10002 -0.00009 0.00034 -0.00064 -0.00030 2.09972 A40 2.10034 -0.00011 0.00023 -0.00075 -0.00052 2.09982 A41 2.10156 -0.00036 0.00006 -0.00133 -0.00126 2.10029 A42 2.10027 -0.00032 -0.00088 -0.00034 -0.00123 2.09904 A43 2.08135 0.00067 0.00082 0.00167 0.00249 2.08384 A44 2.10776 0.00016 0.00102 -0.00138 -0.00036 2.10740 A45 2.11400 -0.00043 -0.00010 -0.00389 -0.00399 2.11001 A46 2.06143 0.00026 -0.00092 0.00526 0.00434 2.06577 A47 1.80975 0.00008 0.01028 -0.00973 0.00237 1.81212 A48 1.87655 0.01118 0.00017 0.06867 0.06703 1.94357 D1 -2.97686 -0.00094 -0.02582 0.03329 0.00764 -2.96922 D2 -0.93247 -0.00050 -0.01580 0.02908 0.01303 -0.91944 D3 1.07446 -0.00054 -0.01157 0.03244 0.02074 1.09519 D4 1.13303 -0.00150 -0.03261 0.05875 0.02662 1.15964 D5 -3.10577 -0.00107 -0.02259 0.05454 0.03201 -3.07376 D6 -1.09884 -0.00111 -0.01836 0.05790 0.03971 -1.05913 D7 -1.01500 0.00225 -0.02233 0.07892 0.05710 -0.95790 D8 1.02939 0.00268 -0.01231 0.07472 0.06249 1.09188 D9 3.03632 0.00265 -0.00808 0.07807 0.07019 3.10651 D10 3.09556 0.00220 -0.00463 0.03886 0.03448 3.13005 D11 -0.04731 0.00230 -0.00704 0.04681 0.04003 -0.00728 D12 -0.93086 -0.00050 -0.00553 0.00729 0.00167 -0.92919 D13 2.20945 -0.00039 -0.00794 0.01524 0.00722 2.21667 D14 1.12291 -0.00167 -0.01006 0.00345 -0.00679 1.11612 D15 -2.01997 -0.00156 -0.01247 0.01140 -0.00124 -2.02121 D16 -0.40251 0.00183 0.01368 -0.02631 -0.01289 -0.41540 D17 -0.49412 0.00109 0.02742 -0.08549 -0.05723 -0.55135 D18 -2.62124 -0.00001 0.01688 -0.02596 -0.00960 -2.63084 D19 -2.71285 -0.00074 0.03061 -0.08514 -0.05394 -2.76679 D20 1.68978 -0.00046 0.01185 -0.04107 -0.02955 1.66022 D21 1.59817 -0.00119 0.02558 -0.10025 -0.07389 1.52428 D22 2.77177 0.00051 0.04377 -0.06913 -0.02520 2.74657 D23 -1.29127 -0.00263 0.02903 -0.07442 -0.04541 -1.33668 D24 0.73485 -0.00091 0.04142 -0.08115 -0.03956 0.69529 D25 0.71914 0.00115 0.02978 -0.05153 -0.02170 0.69744 D26 2.93928 -0.00198 0.01503 -0.05683 -0.04190 2.89738 D27 -1.31778 -0.00026 0.02743 -0.06356 -0.03606 -1.35385 D28 -1.25476 0.00010 0.03012 -0.07469 -0.04430 -1.29906 D29 0.96538 -0.00304 0.01537 -0.07999 -0.06451 0.90087 D30 2.99150 -0.00132 0.02777 -0.08671 -0.05867 2.93283 D31 -2.50837 0.00541 0.00804 0.18380 0.19150 -2.31687 D32 0.78120 -0.00355 -0.05756 -0.06242 -0.11939 0.66181 D33 1.53147 0.00492 0.02197 0.18066 0.20198 1.73344 D34 -1.46215 -0.00405 -0.04363 -0.06556 -0.10891 -1.57106 D35 -0.41914 0.00354 0.01270 0.16448 0.17679 -0.24235 D36 2.87043 -0.00542 -0.05289 -0.08174 -0.13410 2.73633 D37 -2.53693 -0.00115 0.00920 0.00006 0.00980 -2.52713 D38 0.61613 -0.00104 0.00644 0.01276 0.01975 0.63588 D39 -0.31719 -0.00194 -0.00812 0.00325 -0.00462 -0.32181 D40 2.83587 -0.00183 -0.01088 0.01595 0.00533 2.84120 D41 1.65263 0.00001 -0.00196 0.02828 0.02651 1.67914 D42 -1.47750 0.00012 -0.00473 0.04098 0.03646 -1.44104 D43 -3.03624 -0.00450 -0.03443 -0.11952 -0.15343 3.09351 D44 -0.04029 0.00433 0.03015 0.12288 0.15250 0.11221 D45 -3.12783 0.00017 -0.00286 0.01239 0.00963 -3.11820 D46 0.00285 0.00003 -0.00024 0.00014 -0.00020 0.00265 D47 0.02256 -0.00236 -0.03006 0.00890 -0.02128 0.00128 D48 0.08248 0.00066 -0.03573 0.04623 0.01157 0.09404 D49 -3.10660 -0.00225 -0.03308 0.02278 -0.01050 -3.11710 D50 -3.04669 0.00077 -0.03876 0.06011 0.02235 -3.02434 D51 -0.14270 0.00211 0.02098 -0.00133 0.02032 -0.12238 D52 -3.13973 0.00011 -0.00280 0.00763 0.00483 -3.13490 D53 0.02599 -0.00004 -0.00379 0.00488 0.00109 0.02707 D54 0.00306 0.00002 -0.00059 0.00021 -0.00038 0.00268 D55 -3.11441 -0.00014 -0.00158 -0.00253 -0.00412 -3.11853 D56 3.13838 -0.00007 0.00346 -0.00736 -0.00390 3.13448 D57 -0.00538 -0.00016 0.00375 -0.01097 -0.00720 -0.01258 D58 -0.00451 0.00004 0.00101 0.00069 0.00170 -0.00280 D59 3.13492 -0.00006 0.00131 -0.00291 -0.00160 3.13332 D60 0.00026 -0.00004 -0.00013 -0.00038 -0.00051 -0.00025 D61 -3.14016 -0.00003 0.00012 -0.00073 -0.00061 -3.14077 D62 3.11741 0.00012 0.00086 0.00247 0.00333 3.12074 D63 -0.02301 0.00014 0.00112 0.00212 0.00324 -0.01978 D64 -0.00218 0.00001 0.00045 -0.00036 0.00008 -0.00209 D65 3.14122 0.00002 0.00029 -0.00019 0.00010 3.14132 D66 3.13824 -0.00000 0.00019 -0.00001 0.00018 3.13842 D67 -0.00155 0.00001 0.00003 0.00016 0.00019 -0.00136 D68 0.00074 0.00005 -0.00003 0.00126 0.00123 0.00197 D69 -3.13610 0.00001 -0.00081 0.00134 0.00053 -3.13557 D70 3.14053 0.00004 0.00013 0.00109 0.00122 -3.14144 D71 0.00369 -0.00000 -0.00065 0.00116 0.00052 0.00421 D72 0.00267 -0.00007 -0.00071 -0.00145 -0.00216 0.00051 D73 -3.13682 0.00002 -0.00100 0.00205 0.00106 -3.13575 D74 3.13956 -0.00004 0.00005 -0.00153 -0.00148 3.13808 D75 0.00007 0.00005 -0.00024 0.00198 0.00175 0.00182 Item Value Threshold Converged? Maximum Force 0.042838 0.000450 NO RMS Force 0.005088 0.000300 NO Maximum Displacement 0.400561 0.001800 NO RMS Displacement 0.065486 0.001200 NO Predicted change in Energy=-9.781857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091854 -0.184118 0.030389 2 6 0 0.049362 -0.392266 1.539573 3 6 0 1.493456 -0.282242 2.062654 4 6 0 1.518308 0.055853 3.551299 5 8 0 2.382313 1.055569 3.821214 6 1 0 2.315942 1.247428 4.768514 7 8 0 0.746674 -0.378429 4.358762 8 6 0 2.354309 -1.505969 1.775116 9 8 0 3.233115 -1.777452 2.755338 10 1 0 3.751594 -2.551003 2.486360 11 8 0 2.292657 -2.172871 0.765085 12 1 0 2.001349 0.540774 1.541358 13 1 0 -0.517781 0.409743 2.018304 14 1 0 -0.410404 -1.323832 1.879518 15 6 0 -1.540725 -0.058122 -0.438641 16 6 0 -1.758684 0.148686 -1.804598 17 6 0 -3.041434 0.281214 -2.309073 18 6 0 -4.139610 0.209331 -1.455525 19 6 0 -3.935431 0.002019 -0.101428 20 6 0 -2.643071 -0.131162 0.403410 21 1 0 -2.520696 -0.297801 1.466462 22 1 0 -4.779662 -0.061848 0.574641 23 1 0 -5.144205 0.312919 -1.847387 24 1 0 -3.188436 0.440109 -3.370677 25 1 0 -0.906652 0.185447 -2.472073 26 8 0 0.513661 -1.190492 -0.760281 27 1 0 1.293642 -1.558181 -0.324932 28 1 0 0.374605 0.798467 -0.182518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530002 0.000000 3 C 2.579329 1.539846 0.000000 4 C 3.879049 2.530939 1.526758 0.000000 5 O 4.693473 3.569982 2.381667 1.348626 0.000000 6 H 5.504238 4.272240 3.215284 1.880873 0.968809 7 O 4.413128 2.904180 2.416412 1.198339 2.240675 8 C 3.282541 2.570718 1.523566 2.508588 3.278533 9 O 4.584701 3.678736 2.396222 2.633462 3.144195 10 H 5.138680 4.388971 3.228931 3.594073 4.082172 11 O 3.190739 2.966945 2.428351 3.651002 4.446436 12 H 2.681417 2.163520 1.098663 2.123286 2.368099 13 H 2.117992 1.092727 2.127412 2.573125 3.475359 14 H 2.195382 1.093052 2.177873 2.901432 4.151024 15 C 1.528100 2.559953 3.938649 5.028945 5.897194 16 C 2.501251 3.839940 5.071267 6.279564 7.044150 17 C 3.793367 4.981835 6.324137 7.428728 8.221745 18 C 4.329789 5.184595 6.659629 7.556711 8.431820 19 C 3.850339 4.327462 5.851228 6.564190 7.510725 20 C 2.578887 2.933980 4.459459 5.221231 6.192270 21 H 2.823917 2.572833 4.058214 4.559076 5.604995 22 H 4.720879 4.935559 6.450950 6.966977 7.942465 23 H 5.412887 6.240347 7.726654 8.579101 9.451617 24 H 4.641737 5.940265 7.208536 8.379430 9.117858 25 H 2.657591 4.164255 5.151990 6.494477 7.154011 26 O 1.415837 2.478319 3.123120 4.599175 5.433852 27 H 1.983407 2.526652 2.714500 4.204848 5.020699 28 H 1.108326 2.118780 2.731402 3.975038 4.486298 6 7 8 9 10 6 H 0.000000 7 O 2.296499 0.000000 8 C 4.067321 3.245160 0.000000 9 O 3.747530 3.272708 1.344187 0.000000 10 H 4.658047 4.153975 1.884243 0.969304 0.000000 11 O 5.265589 4.304021 1.211908 2.236498 2.287852 12 H 3.318564 3.218215 2.090066 2.892259 3.676339 13 H 4.036751 2.774492 3.460923 4.404118 5.216575 14 H 4.731874 2.894696 2.772672 3.774660 4.381373 15 C 6.610053 5.324459 4.708319 5.995594 6.540545 16 C 7.811249 6.673954 5.698152 7.030012 7.487576 17 C 8.929014 7.697072 6.999190 8.322038 8.784239 18 C 9.027206 7.617556 7.453206 8.719848 9.242781 19 C 8.021661 6.477665 6.734707 7.919323 8.503230 20 C 6.748811 5.215009 5.361481 6.539984 7.147451 21 H 6.056760 4.364356 5.031959 6.079219 6.742310 22 H 8.345679 6.705235 7.377002 8.479583 9.090264 23 H 10.014851 8.584679 8.524001 9.784387 10.301391 24 H 9.858822 8.712021 7.809508 9.147784 9.561153 25 H 7.996187 7.050656 5.615457 6.951004 7.333040 26 O 6.305493 5.188288 3.148928 4.483249 4.782873 27 H 5.904213 4.860862 2.353283 3.646601 3.864012 28 H 5.336954 4.706033 3.614136 4.841222 5.453982 11 12 13 14 15 11 O 0.000000 12 H 2.837486 0.000000 13 H 4.017340 2.567228 0.000000 14 H 3.044564 3.067191 1.742433 0.000000 15 C 4.540478 4.101873 2.702201 2.872892 0.000000 16 C 5.329753 5.048465 4.027725 4.190332 1.398611 17 C 6.627633 6.350028 5.011141 5.200268 2.421940 18 C 7.209720 6.841238 5.022479 5.232598 2.803531 19 C 6.653577 6.183394 4.042256 4.255332 2.419080 20 C 5.353579 4.828774 2.723475 2.930215 1.389083 21 H 5.213079 4.599751 2.194725 2.382581 2.155738 22 H 7.383115 6.876031 4.524399 4.731356 3.393739 23 H 8.265053 7.911666 6.029656 6.243209 3.886812 24 H 7.346739 7.146474 6.014518 6.196249 3.400003 25 H 5.126055 4.968939 4.512761 4.632551 2.143880 26 O 2.540992 3.241610 3.368257 2.800038 2.367745 27 H 1.601254 2.896463 3.555943 2.796121 3.208854 28 H 3.661383 2.384209 2.406466 3.061435 2.113725 16 17 18 19 20 16 C 0.000000 17 C 1.384741 0.000000 18 C 2.407143 1.392732 0.000000 19 C 2.767765 2.398098 1.385007 0.000000 20 C 2.394943 2.772420 2.410644 1.393841 0.000000 21 H 3.388192 3.855008 3.378768 2.132990 1.082970 22 H 3.851157 3.384514 2.145875 1.083455 2.144562 23 H 3.389773 2.153092 1.083281 2.146198 3.393961 24 H 2.140496 1.083448 2.150767 3.381998 3.855841 25 H 1.082974 2.143137 3.389094 3.850598 3.373988 26 O 2.836820 4.147695 4.908747 4.653019 3.527225 27 H 3.797301 5.110095 5.824309 5.461445 4.250244 28 H 2.757586 4.056983 4.727131 4.383756 3.211525 21 22 23 24 25 21 H 0.000000 22 H 2.440070 0.000000 23 H 4.270524 2.477815 0.000000 24 H 4.938451 4.283631 2.482262 0.000000 25 H 4.283775 4.933947 4.285247 2.465539 0.000000 26 O 3.868152 5.574506 5.954284 4.814410 2.615479 27 H 4.398503 6.319277 6.874937 5.775703 3.534366 28 H 3.507664 5.280142 5.784878 4.794584 2.694341 26 27 28 26 O 0.000000 27 H 0.965968 0.000000 28 H 2.075838 2.533515 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643877 0.540487 0.465915 2 6 0 0.426052 -0.380085 -0.124597 3 6 0 1.859429 -0.069107 0.344284 4 6 0 2.766365 -1.288445 0.197074 5 8 0 3.494735 -1.505527 1.311140 6 1 0 4.010649 -2.312730 1.166754 7 8 0 2.716892 -2.064861 -0.714379 8 6 0 2.483056 1.148518 -0.326335 9 8 0 3.803656 1.017204 -0.539902 10 1 0 4.123755 1.836712 -0.946713 11 8 0 1.880967 2.156306 -0.627294 12 1 0 1.839368 0.184821 1.413012 13 1 0 0.195370 -1.389207 0.225421 14 1 0 0.382712 -0.427941 -1.215740 15 6 0 -2.073284 0.078293 0.186159 16 6 0 -3.113639 0.856756 0.703625 17 6 0 -4.436884 0.502223 0.501546 18 6 0 -4.750870 -0.643261 -0.225764 19 6 0 -3.728520 -1.419984 -0.745134 20 6 0 -2.397521 -1.060488 -0.540202 21 1 0 -1.623906 -1.687885 -0.965311 22 1 0 -3.956593 -2.310949 -1.317880 23 1 0 -5.785156 -0.923147 -0.385182 24 1 0 -5.227858 1.119559 0.910347 25 1 0 -2.871199 1.758115 1.252813 26 8 0 -0.554773 1.889522 0.045488 27 1 0 0.361225 2.145734 -0.123026 28 1 0 -0.522026 0.476323 1.565652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0899048 0.2601196 0.2262126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1083.6862532728 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.03D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.40D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999937 -0.010381 0.001994 0.003753 Ang= -1.29 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) = -802.793765339 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0036 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 -0.002086610 0.001607092 -0.001980228 2 6 -0.003815977 0.000315553 0.002896739 3 6 0.009328468 -0.001845015 -0.000035101 4 6 -0.012208755 0.013503949 -0.006761557 5 8 0.005932631 -0.002618427 -0.000933388 6 1 -0.000341593 0.000288513 0.002002363 7 8 0.001261763 -0.007611767 0.005491308 8 6 0.000739585 -0.003571437 0.000279232 9 8 -0.003279114 0.002528106 -0.001684678 10 1 0.000810257 -0.001497531 -0.000881273 11 8 0.011413959 -0.002086338 0.011989481 12 1 -0.000592163 -0.001335804 0.000701400 13 1 0.001358180 -0.000077488 0.001017271 14 1 0.002020716 -0.000724150 -0.002472800 15 6 0.003270342 -0.000419080 -0.000674228 16 6 0.001811120 -0.000337817 0.000288147 17 6 -0.001110038 0.000283919 -0.001012900 18 6 -0.000980282 0.000285798 -0.001307651 19 6 -0.000604604 -0.000319382 0.001778985 20 6 -0.001375049 -0.000000710 0.002234943 21 1 0.000023905 -0.000032364 -0.000305236 22 1 -0.000386116 0.000032176 -0.000015526 23 1 -0.000224867 0.000019789 -0.000125889 24 1 -0.000096499 0.000002321 -0.000303305 25 1 0.000100127 0.000100652 -0.000102887 26 8 -0.014016967 0.007808888 -0.012546384 27 1 0.001486259 -0.001468237 0.003436490 28 1 0.001561322 -0.002831207 -0.000973327 ------------------------------------------------------------------- Cartesian Forces: Max 0.014016967 RMS 0.004145037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011291054 RMS 0.001743985 Search for a local minimum. Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.81D-03 DEPred=-9.78D-03 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 2.4000D+00 1.6094D+00 Trust test= 6.96D-01 RLast= 5.36D-01 DXMaxT set to 1.61D+00 ITU= 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00369 0.00370 0.00400 Eigenvalues --- 0.00590 0.00733 0.01137 0.01188 0.01441 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.02687 0.03504 Eigenvalues --- 0.03705 0.04131 0.04865 0.05207 0.05730 Eigenvalues --- 0.06326 0.06783 0.07894 0.08560 0.09819 Eigenvalues --- 0.14974 0.15992 0.15996 0.16000 0.16000 Eigenvalues --- 0.16015 0.16031 0.16206 0.16607 0.17082 Eigenvalues --- 0.19008 0.19454 0.20269 0.22000 0.22008 Eigenvalues --- 0.23510 0.23736 0.24914 0.25165 0.25253 Eigenvalues --- 0.26126 0.27768 0.28010 0.28500 0.28618 Eigenvalues --- 0.29066 0.32004 0.33954 0.34750 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34825 Eigenvalues --- 0.34850 0.34939 0.35585 0.38203 0.38639 Eigenvalues --- 0.39892 0.41160 0.41774 0.41792 0.41800 Eigenvalues --- 0.46270 0.73041 0.95850 RFO step: Lambda=-8.74024007D-03 EMin= 2.37025648D-03 Quartic linear search produced a step of -0.13140. Iteration 1 RMS(Cart)= 0.08086078 RMS(Int)= 0.00614322 Iteration 2 RMS(Cart)= 0.00777130 RMS(Int)= 0.00309534 Iteration 3 RMS(Cart)= 0.00006581 RMS(Int)= 0.00309480 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00309479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 0.00304 -0.00267 0.03522 0.03255 2.92384 R2 2.88769 -0.00058 0.00075 0.00323 0.00397 2.89166 R3 2.67554 -0.00163 -0.00074 -0.00878 -0.00947 2.66608 R4 2.09443 -0.00167 0.00162 -0.01390 -0.01228 2.08215 R5 2.90989 0.00226 -0.00413 0.03943 0.03563 2.94551 R6 2.06496 -0.00032 0.00002 -0.00221 -0.00219 2.06277 R7 2.06557 -0.00100 0.00054 -0.00713 -0.00659 2.05898 R8 2.88515 0.00051 0.00143 -0.00322 -0.00179 2.88337 R9 2.87912 -0.00096 0.00043 -0.01021 -0.00982 2.86930 R10 2.07617 -0.00161 -0.00039 -0.00285 -0.00323 2.07294 R11 2.54853 0.00207 0.00053 0.00243 0.00296 2.55149 R12 2.26453 0.00565 0.00254 -0.00785 -0.00532 2.25921 R13 1.83078 0.00204 0.00196 -0.00932 -0.00736 1.82343 R14 2.54015 -0.00369 -0.00019 -0.02533 -0.02552 2.51462 R15 2.29017 -0.00410 -0.00098 0.00728 0.00613 2.29631 R16 1.83172 0.00187 0.00184 -0.01030 -0.00847 1.82325 R17 4.80178 0.01129 -0.01314 0.12145 0.10821 4.90999 R18 3.02593 0.00344 -0.00630 -0.04300 -0.04928 2.97665 R19 2.64299 0.00059 0.00141 -0.00800 -0.00659 2.63640 R20 2.62499 0.00312 0.00034 0.00829 0.00863 2.63361 R21 2.61678 0.00227 0.00095 -0.00237 -0.00142 2.61536 R22 2.04653 0.00015 0.00030 -0.00162 -0.00132 2.04521 R23 2.63188 0.00107 0.00116 -0.00770 -0.00654 2.62534 R24 2.04742 0.00031 0.00022 -0.00065 -0.00043 2.04699 R25 2.61728 0.00204 0.00113 -0.00450 -0.00337 2.61392 R26 2.04710 0.00026 0.00018 -0.00073 -0.00055 2.04655 R27 2.63398 0.00127 0.00112 -0.00517 -0.00406 2.62992 R28 2.04743 0.00029 0.00018 -0.00055 -0.00037 2.04707 R29 2.04652 -0.00029 0.00048 -0.00683 -0.00635 2.04017 R30 1.82542 0.00685 -0.01114 0.18384 0.17261 1.99802 A1 1.98394 0.00003 -0.00255 0.02332 0.02085 2.00479 A2 1.99838 -0.00051 0.00420 -0.03560 -0.03138 1.96700 A3 1.84549 0.00056 -0.00180 0.01749 0.01470 1.86019 A4 1.86784 0.00050 0.00085 0.00112 0.00194 1.86978 A5 1.84106 0.00060 -0.00352 0.02376 0.01993 1.86099 A6 1.92078 -0.00117 0.00213 -0.02702 -0.02470 1.89608 A7 1.99535 0.00184 -0.00151 0.04515 0.04379 2.03914 A8 1.85917 0.00071 0.00140 0.00519 0.00666 1.86582 A9 1.96481 -0.00165 0.00228 -0.03906 -0.03659 1.92822 A10 1.86030 -0.00186 -0.00062 -0.01431 -0.01565 1.84465 A11 1.92807 -0.00019 0.00073 -0.02650 -0.02530 1.90277 A12 1.84518 0.00113 -0.00255 0.03193 0.02941 1.87459 A13 1.94154 -0.00132 0.00043 -0.01850 -0.01848 1.92306 A14 1.99149 0.00048 -0.00036 0.00065 0.00051 1.99200 A15 1.90274 -0.00007 0.00307 -0.00695 -0.00381 1.89893 A16 1.93123 0.00048 0.00189 -0.01310 -0.01144 1.91979 A17 1.86421 0.00053 -0.00330 0.02421 0.02105 1.88527 A18 1.82444 0.00000 -0.00208 0.01805 0.01577 1.84021 A19 1.94951 -0.00009 0.00008 0.01201 -0.00974 1.93977 A20 2.17276 0.00086 0.00007 0.01985 -0.00191 2.17085 A21 2.14876 0.00027 0.00013 0.02133 -0.00079 2.14797 A22 1.87403 -0.00041 -0.00035 -0.00086 -0.00121 1.87282 A23 1.97577 -0.00003 -0.00146 0.01628 0.01486 1.99063 A24 2.17796 -0.00002 0.00243 -0.02112 -0.01875 2.15921 A25 2.12925 0.00005 -0.00095 0.00486 0.00394 2.13319 A26 1.88444 -0.00075 0.00006 -0.00952 -0.00946 1.87498 A27 1.89988 0.00072 -0.00042 0.01542 0.01465 1.91453 A28 1.96907 -0.00033 -0.00539 0.03292 0.02755 1.99662 A29 2.04848 0.00002 -0.00095 -0.00450 -0.00546 2.04302 A30 2.16764 0.00022 0.00110 0.01052 0.01162 2.17926 A31 2.06706 -0.00024 -0.00014 -0.00603 -0.00617 2.06089 A32 2.11101 0.00005 0.00030 0.00244 0.00274 2.11375 A33 2.07643 0.00001 -0.00043 0.00021 -0.00022 2.07621 A34 2.09557 -0.00006 0.00012 -0.00257 -0.00245 2.09312 A35 2.09696 0.00023 -0.00026 0.00231 0.00206 2.09902 A36 2.09057 -0.00006 0.00010 -0.00027 -0.00018 2.09040 A37 2.09565 -0.00017 0.00016 -0.00204 -0.00188 2.09377 A38 2.08365 0.00003 -0.00011 -0.00035 -0.00046 2.08318 A39 2.09972 -0.00005 0.00004 -0.00007 -0.00003 2.09969 A40 2.09982 0.00002 0.00007 0.00042 0.00049 2.10031 A41 2.10029 -0.00019 0.00017 -0.00077 -0.00061 2.09968 A42 2.09904 -0.00017 0.00016 -0.00329 -0.00313 2.09592 A43 2.08384 0.00036 -0.00033 0.00406 0.00374 2.08758 A44 2.10740 0.00013 0.00005 0.00239 0.00244 2.10984 A45 2.11001 -0.00013 0.00052 -0.00048 0.00005 2.11005 A46 2.06577 -0.00000 -0.00057 -0.00192 -0.00249 2.06328 A47 1.81212 -0.00141 -0.00031 0.00278 0.00281 1.81493 A48 1.94357 -0.00374 -0.00881 0.01717 0.00829 1.95186 D1 -2.96922 0.00032 -0.00100 -0.00144 -0.00249 -2.97171 D2 -0.91944 -0.00046 -0.00171 0.01001 0.00838 -0.91105 D3 1.09519 0.00045 -0.00272 0.03102 0.02822 1.12342 D4 1.15964 0.00003 -0.00350 0.00695 0.00371 1.16335 D5 -3.07376 -0.00075 -0.00421 0.01839 0.01458 -3.05918 D6 -1.05913 0.00016 -0.00522 0.03941 0.03442 -1.02471 D7 -0.95790 0.00141 -0.00750 0.05017 0.04294 -0.91496 D8 1.09188 0.00063 -0.00821 0.06161 0.05382 1.14570 D9 3.10651 0.00154 -0.00922 0.08263 0.07366 -3.10302 D10 3.13005 0.00047 -0.00453 0.03029 0.02578 -3.12735 D11 -0.00728 0.00049 -0.00526 0.03238 0.02715 0.01987 D12 -0.92919 0.00021 -0.00022 0.00141 0.00116 -0.92803 D13 2.21667 0.00023 -0.00095 0.00349 0.00252 2.21919 D14 1.11612 -0.00060 0.00089 -0.01748 -0.01659 1.09953 D15 -2.02121 -0.00058 0.00016 -0.01539 -0.01522 -2.03643 D16 -0.41540 -0.00009 0.00169 0.00363 0.00555 -0.40986 D17 -0.55135 0.00099 0.00752 -0.01575 -0.00805 -0.55940 D18 -2.63084 -0.00016 0.00126 -0.00214 -0.00072 -2.63156 D19 -2.76679 0.00092 0.00709 -0.02153 -0.01432 -2.78111 D20 1.66022 -0.00056 0.00388 -0.01720 -0.01278 1.64745 D21 1.52428 0.00052 0.00971 -0.03658 -0.02638 1.49790 D22 2.74657 0.00009 0.00331 0.01100 0.01433 2.76090 D23 -1.33668 0.00001 0.00597 -0.02177 -0.01570 -1.35238 D24 0.69529 0.00026 0.00520 -0.00343 0.00183 0.69711 D25 0.69744 -0.00060 0.00285 -0.01165 -0.00865 0.68879 D26 2.89738 -0.00068 0.00551 -0.04441 -0.03868 2.85870 D27 -1.35385 -0.00043 0.00474 -0.02608 -0.02115 -1.37500 D28 -1.29906 -0.00082 0.00582 -0.02829 -0.02246 -1.32152 D29 0.90087 -0.00089 0.00848 -0.06105 -0.05249 0.84839 D30 2.93283 -0.00064 0.00771 -0.04272 -0.03496 2.89787 D31 -2.31687 -0.00326 -0.02516 -0.16832 -0.19195 -2.50882 D32 0.66181 0.00372 0.01569 0.18717 0.20194 0.86375 D33 1.73344 -0.00324 -0.02654 -0.14443 -0.17003 1.56341 D34 -1.57106 0.00375 0.01431 0.21106 0.22386 -1.34720 D35 -0.24235 -0.00376 -0.02323 -0.17229 -0.19431 -0.43666 D36 2.73633 0.00323 0.01762 0.18320 0.19958 2.93592 D37 -2.52713 -0.00046 -0.00129 0.00376 0.00266 -2.52447 D38 0.63588 -0.00040 -0.00259 0.00229 -0.00007 0.63581 D39 -0.32181 -0.00147 0.00061 -0.03170 -0.03101 -0.35282 D40 2.84120 -0.00142 -0.00070 -0.03317 -0.03373 2.80747 D41 1.67914 -0.00063 -0.00348 0.00008 -0.00339 1.67575 D42 -1.44104 -0.00058 -0.00479 -0.00139 -0.00611 -1.44715 D43 3.09351 0.00341 0.02016 0.17053 0.18964 -3.00004 D44 0.11221 -0.00352 -0.02004 -0.17909 -0.19807 -0.08586 D45 -3.11820 0.00005 -0.00127 0.00703 0.00576 -3.11245 D46 0.00265 -0.00000 0.00003 0.00808 0.00811 0.01077 D47 0.00128 -0.00087 0.00280 -0.02822 -0.02585 -0.02456 D48 0.09404 -0.00145 -0.00152 -0.00607 -0.00702 0.08702 D49 -3.11710 -0.00081 0.00138 -0.02990 -0.02888 3.13721 D50 -3.02434 -0.00139 -0.00294 -0.00775 -0.01006 -3.03440 D51 -0.12238 0.00123 -0.00267 0.02783 0.02567 -0.09671 D52 -3.13490 0.00002 -0.00063 0.00300 0.00235 -3.13254 D53 0.02707 -0.00003 -0.00014 -0.00186 -0.00202 0.02506 D54 0.00268 0.00001 0.00005 0.00108 0.00113 0.00381 D55 -3.11853 -0.00005 0.00054 -0.00378 -0.00324 -3.12177 D56 3.13448 0.00000 0.00051 -0.00236 -0.00186 3.13262 D57 -0.01258 -0.00005 0.00095 -0.00393 -0.00299 -0.01557 D58 -0.00280 0.00002 -0.00022 -0.00026 -0.00048 -0.00329 D59 3.13332 -0.00003 0.00021 -0.00183 -0.00162 3.13171 D60 -0.00025 -0.00002 0.00007 -0.00095 -0.00088 -0.00113 D61 -3.14077 0.00000 0.00008 -0.00080 -0.00073 -3.14149 D62 3.12074 0.00003 -0.00044 0.00400 0.00355 3.12429 D63 -0.01978 0.00006 -0.00043 0.00414 0.00371 -0.01606 D64 -0.00209 0.00000 -0.00001 -0.00005 -0.00006 -0.00216 D65 3.14132 0.00002 -0.00001 0.00049 0.00048 -3.14139 D66 3.13842 -0.00002 -0.00002 -0.00019 -0.00022 3.13820 D67 -0.00136 -0.00000 -0.00003 0.00035 0.00032 -0.00103 D68 0.00197 0.00002 -0.00016 0.00086 0.00070 0.00267 D69 -3.13557 0.00000 -0.00007 0.00030 0.00023 -3.13534 D70 -3.14144 0.00001 -0.00016 0.00032 0.00016 -3.14128 D71 0.00421 -0.00001 -0.00007 -0.00024 -0.00031 0.00390 D72 0.00051 -0.00003 0.00028 -0.00071 -0.00042 0.00009 D73 -3.13575 0.00002 -0.00014 0.00082 0.00067 -3.13508 D74 3.13808 -0.00002 0.00019 -0.00016 0.00003 3.13811 D75 0.00182 0.00003 -0.00023 0.00136 0.00113 0.00294 Item Value Threshold Converged? Maximum Force 0.011291 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.470513 0.001800 NO RMS Displacement 0.080336 0.001200 NO Predicted change in Energy=-6.156247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124172 -0.149947 -0.000770 2 6 0 0.061454 -0.344440 1.522921 3 6 0 1.513871 -0.224483 2.075767 4 6 0 1.484646 0.098807 3.566649 5 8 0 2.490602 0.933978 3.903636 6 1 0 2.499814 0.998443 4.866353 7 8 0 0.830934 -0.493898 4.373272 8 6 0 2.375991 -1.449332 1.826891 9 8 0 3.232988 -1.718012 2.808766 10 1 0 3.745173 -2.490876 2.541873 11 8 0 2.315320 -2.123003 0.817394 12 1 0 2.021604 0.599680 1.559755 13 1 0 -0.508112 0.445816 2.015478 14 1 0 -0.361608 -1.297159 1.839938 15 6 0 -1.578905 -0.043906 -0.463398 16 6 0 -1.799697 0.114742 -1.831775 17 6 0 -3.081576 0.230086 -2.340609 18 6 0 -4.179047 0.188069 -1.489804 19 6 0 -3.977762 0.027372 -0.130771 20 6 0 -2.688045 -0.087849 0.379295 21 1 0 -2.570151 -0.218239 1.444498 22 1 0 -4.825255 -0.012810 0.542725 23 1 0 -5.182412 0.278081 -1.887326 24 1 0 -3.228014 0.352412 -3.406893 25 1 0 -0.949462 0.132080 -2.501197 26 8 0 0.478992 -1.176128 -0.758121 27 1 0 1.346568 -1.554549 -0.286941 28 1 0 0.358601 0.806837 -0.256740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547229 0.000000 3 C 2.645892 1.558699 0.000000 4 C 3.921307 2.529579 1.525811 0.000000 5 O 4.822481 3.633582 2.374266 1.350192 0.000000 6 H 5.647387 4.350571 3.202343 1.878601 0.964916 7 O 4.490297 2.956169 2.411952 1.195524 2.239171 8 C 3.358506 2.582686 1.518369 2.493590 3.163253 9 O 4.650037 3.687645 2.392337 2.632854 2.963600 10 H 5.188140 4.383518 3.214420 3.587005 3.893324 11 O 3.242446 2.956512 2.414581 3.631097 4.347499 12 H 2.757088 2.175984 1.096953 2.137013 2.413606 13 H 2.137194 1.091570 2.131045 2.549045 3.577112 14 H 2.181897 1.089566 2.173401 2.887717 4.167964 15 C 1.530202 2.593562 4.005651 5.064286 6.048813 16 C 2.496002 3.863770 5.134559 6.319031 7.209214 17 C 3.790187 5.013540 6.389769 7.467484 8.398526 18 C 4.332839 5.228951 6.729994 7.592964 8.609866 19 C 3.859858 4.380435 5.923705 6.596508 7.677116 20 C 2.592634 2.988890 4.533518 5.254085 6.346928 21 H 2.841879 2.635796 4.132526 4.587528 5.743359 22 H 4.734382 4.995066 6.525300 6.997958 8.106410 23 H 5.415542 6.286131 7.797364 8.615546 9.635382 24 H 4.635502 5.967350 7.271716 8.420438 9.299711 25 H 2.648166 4.176428 5.209967 6.537947 7.314299 26 O 1.410828 2.463574 3.163468 4.619572 5.498282 27 H 2.053747 2.528138 2.716516 4.195571 5.006248 28 H 1.101829 2.140311 2.799796 4.048159 4.676572 6 7 8 9 10 6 H 0.000000 7 O 2.292460 0.000000 8 C 3.904518 3.127956 0.000000 9 O 3.485733 3.117049 1.330681 0.000000 10 H 4.373725 3.979288 1.862973 0.964823 0.000000 11 O 5.115812 4.183498 1.215154 2.229731 2.270162 12 H 3.364712 3.244917 2.096521 2.898133 3.672435 13 H 4.180969 2.869721 3.456184 4.394006 5.195352 14 H 4.755703 2.912931 2.741857 3.746581 4.333973 15 C 6.791811 5.422472 4.781407 6.055081 6.585220 16 C 8.008224 6.767073 5.767889 7.086715 7.527524 17 C 9.147819 7.804364 7.069197 8.377641 8.823081 18 C 9.255518 7.742135 7.526624 8.777763 9.285710 19 C 8.238520 6.609212 6.810527 7.980111 8.551510 20 C 6.944609 5.338534 5.440003 6.604422 7.199831 21 H 6.236501 4.496786 5.111373 6.147110 6.800913 22 H 8.565806 6.848139 7.454571 8.542712 9.142736 23 H 10.254155 8.715008 8.597024 9.841576 10.343437 24 H 10.083252 8.816023 7.876779 9.201392 9.596740 25 H 8.181008 7.128814 5.682592 7.007956 7.372384 26 O 6.359811 5.188497 3.218002 4.538813 4.825604 27 H 5.865508 4.807125 2.353523 3.628871 3.825206 28 H 5.555861 4.832393 3.674463 4.902478 5.493269 11 12 13 14 15 11 O 0.000000 12 H 2.837317 0.000000 13 H 4.000751 2.575038 0.000000 14 H 2.982207 3.058791 1.757907 0.000000 15 C 4.596527 4.179835 2.744313 2.890988 0.000000 16 C 5.381353 5.132250 4.071752 4.188441 1.395125 17 C 6.681055 6.433653 5.064065 5.216098 2.420126 18 C 7.269182 6.922233 5.082243 5.278818 2.805006 19 C 6.717589 6.259218 4.101213 4.326043 2.422857 20 C 5.419173 4.903771 2.777409 3.001369 1.393647 21 H 5.281023 4.665457 2.240310 2.489598 2.157088 22 H 7.450917 6.949027 4.584437 4.822494 3.398829 23 H 8.324463 7.992724 6.091723 6.293967 3.887995 24 H 7.396001 7.230990 6.067017 6.202144 3.397173 25 H 5.172741 5.053436 4.549020 4.608009 2.140046 26 O 2.598253 3.302378 3.361240 2.733344 2.367220 27 H 1.575175 2.916618 3.569655 2.740024 3.297207 28 H 3.683269 2.471467 2.458558 3.056396 2.126124 16 17 18 19 20 16 C 0.000000 17 C 1.383991 0.000000 18 C 2.404917 1.389272 0.000000 19 C 2.764962 2.393246 1.383224 0.000000 20 C 2.391451 2.766555 2.406813 1.391695 0.000000 21 H 3.382077 3.845724 3.371018 2.126774 1.079610 22 H 3.848184 3.378318 2.142221 1.083261 2.144763 23 H 3.387112 2.149716 1.082990 2.144649 3.390183 24 H 2.139526 1.083221 2.146323 3.376499 3.849755 25 H 1.082278 2.140398 3.384711 3.847140 3.371687 26 O 2.830460 4.142385 4.908535 4.658824 3.536692 27 H 3.882271 5.197205 5.917434 5.556560 4.344327 28 H 2.760069 4.063246 4.742739 4.407662 3.238372 21 22 23 24 25 21 H 0.000000 22 H 2.437394 0.000000 23 H 4.262780 2.473323 0.000000 24 H 4.928937 4.275985 2.476748 0.000000 25 H 4.279938 4.930337 4.279722 2.461835 0.000000 26 O 3.881540 5.583954 5.953261 4.805655 2.605802 27 H 4.486011 6.415349 6.967592 5.856398 3.608241 28 H 3.538726 5.308797 5.800105 4.795182 2.684011 26 27 28 26 O 0.000000 27 H 1.057309 0.000000 28 H 2.048909 2.559909 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697098 0.545664 0.480737 2 6 0 0.417951 -0.378239 -0.064228 3 6 0 1.874646 -0.070711 0.397301 4 6 0 2.747874 -1.312853 0.246777 5 8 0 3.648246 -1.399532 1.249192 6 1 0 4.249193 -2.122985 1.033457 7 8 0 2.807989 -1.979849 -0.743567 8 6 0 2.516965 1.105182 -0.316945 9 8 0 3.821638 0.960397 -0.535072 10 1 0 4.133769 1.765522 -0.965456 11 8 0 1.911707 2.105401 -0.648340 12 1 0 1.858240 0.205925 1.458673 13 1 0 0.200342 -1.385212 0.296570 14 1 0 0.389410 -0.408857 -1.152990 15 6 0 -2.123306 0.071266 0.193692 16 6 0 -3.164869 0.879693 0.649725 17 6 0 -4.487065 0.525503 0.445334 18 6 0 -4.801457 -0.650435 -0.224298 19 6 0 -3.780609 -1.461403 -0.686369 20 6 0 -2.451588 -1.104048 -0.479451 21 1 0 -1.681852 -1.758649 -0.859664 22 1 0 -4.012283 -2.378045 -1.215095 23 1 0 -5.835878 -0.928100 -0.384742 24 1 0 -5.278719 1.169474 0.808587 25 1 0 -2.926104 1.804930 1.157913 26 8 0 -0.593626 1.867215 -0.002205 27 1 0 0.412259 2.147775 -0.167678 28 1 0 -0.584670 0.561458 1.576701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1371749 0.2526775 0.2214313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.0253425001 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.11D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.37D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 0.009259 -0.000805 -0.002261 Ang= 1.10 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) = -802.787389905 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0037 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 0.007103824 -0.002954202 0.006928196 2 6 -0.002262835 0.001797399 -0.002482542 3 6 -0.011724601 0.010231638 -0.006526001 4 6 0.026885337 -0.018857379 -0.003151076 5 8 -0.005368619 0.009109159 -0.005952704 6 1 0.000152461 0.000482741 0.005895321 7 8 -0.015053535 0.003893405 0.005675361 8 6 -0.004811393 -0.000561756 -0.004267407 9 8 -0.000737466 0.002666170 0.001632542 10 1 0.003942000 -0.005619183 -0.000894190 11 8 0.010448097 -0.001309636 0.008417273 12 1 0.000558101 -0.000891828 0.000306996 13 1 -0.000639212 -0.000770095 0.001623306 14 1 -0.001309514 -0.000760180 0.000003416 15 6 0.002081041 0.000094696 0.004095309 16 6 0.002859844 0.000209604 -0.001698717 17 6 -0.000713485 0.000348475 -0.003053123 18 6 -0.002779256 0.000302923 -0.001897379 19 6 -0.001258091 -0.000313213 0.002620937 20 6 0.002666990 -0.000019358 0.000770199 21 1 0.001035473 -0.000295921 0.002297215 22 1 -0.000188771 -0.000041426 0.000486717 23 1 -0.000480432 0.000053564 -0.000185380 24 1 0.000088116 0.000028675 -0.000553655 25 1 0.000534737 -0.000046723 -0.000375890 26 8 0.037504592 -0.020578883 0.010419856 27 1 -0.048517123 0.021222119 -0.020609456 28 1 -0.000016278 0.002579215 0.000474876 ------------------------------------------------------------------- Cartesian Forces: Max 0.048517123 RMS 0.009444027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037722875 RMS 0.004433369 Search for a local minimum. Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 6.38D-03 DEPred=-6.16D-03 R=-1.04D+00 Trust test=-1.04D+00 RLast= 6.29D-01 DXMaxT set to 8.05D-01 ITU= -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00369 0.00370 0.00406 Eigenvalues --- 0.00584 0.00951 0.01134 0.01375 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.02732 0.03530 0.03839 Eigenvalues --- 0.04034 0.04777 0.04995 0.05486 0.05603 Eigenvalues --- 0.05962 0.06335 0.06828 0.08889 0.09968 Eigenvalues --- 0.15182 0.15933 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16055 0.16608 0.17185 Eigenvalues --- 0.19093 0.19523 0.21165 0.22000 0.22009 Eigenvalues --- 0.23535 0.24606 0.25031 0.25212 0.26057 Eigenvalues --- 0.26777 0.27818 0.28300 0.28618 0.28796 Eigenvalues --- 0.31583 0.32260 0.33955 0.34726 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34830 0.34952 0.35500 0.38188 0.38667 Eigenvalues --- 0.39896 0.41127 0.41721 0.41794 0.41802 Eigenvalues --- 0.46225 0.72931 0.94847 RFO step: Lambda=-3.63283755D-03 EMin= 2.37024478D-03 Quartic linear search produced a step of -0.72206. Iteration 1 RMS(Cart)= 0.08511381 RMS(Int)= 0.00409894 Iteration 2 RMS(Cart)= 0.00637636 RMS(Int)= 0.00137536 Iteration 3 RMS(Cart)= 0.00002698 RMS(Int)= 0.00137517 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00137517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92384 -0.00493 -0.02351 0.00372 -0.02069 2.90315 R2 2.89166 -0.00439 -0.00287 -0.00317 -0.00604 2.88562 R3 2.66608 0.00259 0.00684 -0.00730 -0.00084 2.66524 R4 2.08215 0.00212 0.00887 -0.00232 0.00654 2.08870 R5 2.94551 -0.00318 -0.02573 0.00446 -0.02146 2.92406 R6 2.06277 0.00051 0.00158 -0.00031 0.00127 2.06404 R7 2.05898 0.00117 0.00476 -0.00224 0.00252 2.06150 R8 2.88337 0.00115 0.00129 0.00339 0.00468 2.88805 R9 2.86930 0.00311 0.00709 0.00360 0.01072 2.88002 R10 2.07294 -0.00056 0.00233 -0.00600 -0.00367 2.06927 R11 2.55149 0.00203 -0.00214 0.00707 0.00493 2.55642 R12 2.25921 0.01013 0.00384 0.01161 0.01545 2.27466 R13 1.82343 0.00592 0.00531 0.01103 0.01634 1.83977 R14 2.51462 0.00321 0.01843 -0.00736 0.01107 2.52569 R15 2.29631 -0.00425 -0.00443 -0.01267 -0.01651 2.27980 R16 1.82325 0.00684 0.00611 0.01041 0.01653 1.83978 R17 4.90999 -0.01080 -0.07813 0.14650 0.06207 4.97206 R18 2.97665 0.01860 0.03558 0.10667 0.14920 3.12585 R19 2.63640 0.00311 0.00476 0.00490 0.00966 2.64606 R20 2.63361 -0.00038 -0.00623 0.00960 0.00337 2.63698 R21 2.61536 0.00345 0.00102 0.00890 0.00992 2.62528 R22 2.04521 0.00065 0.00095 0.00113 0.00208 2.04729 R23 2.62534 0.00366 0.00472 0.00580 0.01052 2.63587 R24 2.04699 0.00054 0.00031 0.00162 0.00193 2.04892 R25 2.61392 0.00469 0.00243 0.00872 0.01116 2.62507 R26 2.04655 0.00052 0.00040 0.00129 0.00169 2.04824 R27 2.62992 0.00247 0.00293 0.00623 0.00916 2.63908 R28 2.04707 0.00045 0.00026 0.00145 0.00171 2.04878 R29 2.04017 0.00242 0.00458 0.00045 0.00503 2.04520 R30 1.99802 -0.03772 -0.12463 -0.01842 -0.13643 1.86159 A1 2.00479 -0.00441 -0.01506 -0.00137 -0.01574 1.98906 A2 1.96700 0.00289 0.02266 -0.00706 0.01409 1.98110 A3 1.86019 -0.00007 -0.01062 0.00548 -0.00440 1.85579 A4 1.86978 0.00054 -0.00140 0.00526 0.00452 1.87430 A5 1.86099 0.00087 -0.01439 0.00889 -0.00563 1.85535 A6 1.89608 0.00028 0.01784 -0.01121 0.00687 1.90295 A7 2.03914 -0.00540 -0.03162 0.00817 -0.02420 2.01493 A8 1.86582 0.00259 -0.00481 0.02013 0.01573 1.88156 A9 1.92822 0.00081 0.02642 -0.01882 0.00736 1.93558 A10 1.84465 0.00022 0.01130 -0.01567 -0.00362 1.84104 A11 1.90277 0.00325 0.01827 -0.00280 0.01546 1.91823 A12 1.87459 -0.00133 -0.02124 0.01052 -0.01086 1.86373 A13 1.92306 -0.00064 0.01334 -0.01342 -0.00015 1.92291 A14 1.99200 0.00082 -0.00037 0.00470 0.00348 1.99548 A15 1.89893 0.00015 0.00275 0.00552 0.00877 1.90770 A16 1.91979 0.00049 0.00826 0.00502 0.01409 1.93389 A17 1.88527 0.00000 -0.01520 0.00210 -0.01327 1.87200 A18 1.84021 -0.00087 -0.01139 -0.00335 -0.01472 1.82549 A19 1.93977 0.00237 0.00703 0.00060 0.01302 1.95279 A20 2.17085 0.00051 0.00138 0.00174 0.00849 2.17934 A21 2.14797 -0.00016 0.00057 -0.00385 0.00211 2.15008 A22 1.87282 0.00024 0.00087 -0.00147 -0.00059 1.87223 A23 1.99063 0.00322 -0.01073 -0.00018 -0.01082 1.97981 A24 2.15921 -0.00066 0.01354 0.00482 0.01814 2.17735 A25 2.13319 -0.00256 -0.00285 -0.00485 -0.00766 2.12553 A26 1.87498 0.00184 0.00683 -0.00039 0.00644 1.88142 A27 1.91453 0.00126 -0.01058 -0.01081 -0.02188 1.89265 A28 1.99662 -0.00718 -0.01989 -0.03352 -0.05242 1.94420 A29 2.04302 0.00178 0.00394 0.00049 0.00444 2.04746 A30 2.17926 -0.00388 -0.00839 0.00019 -0.00820 2.17106 A31 2.06089 0.00210 0.00445 -0.00069 0.00376 2.06465 A32 2.11375 -0.00088 -0.00198 0.00002 -0.00197 2.11178 A33 2.07621 0.00040 0.00016 -0.00011 0.00005 2.07626 A34 2.09312 0.00048 0.00177 0.00010 0.00188 2.09500 A35 2.09902 -0.00063 -0.00149 0.00062 -0.00087 2.09815 A36 2.09040 0.00015 0.00013 -0.00007 0.00006 2.09046 A37 2.09377 0.00048 0.00136 -0.00055 0.00081 2.09458 A38 2.08318 -0.00007 0.00034 -0.00004 0.00029 2.08348 A39 2.09969 0.00004 0.00002 -0.00033 -0.00031 2.09938 A40 2.10031 0.00003 -0.00036 0.00037 0.00001 2.10032 A41 2.09968 -0.00004 0.00044 -0.00094 -0.00049 2.09919 A42 2.09592 0.00029 0.00226 -0.00087 0.00139 2.09731 A43 2.08758 -0.00025 -0.00270 0.00181 -0.00089 2.08669 A44 2.10984 -0.00048 -0.00176 0.00104 -0.00072 2.10911 A45 2.11005 -0.00055 -0.00003 -0.00078 -0.00081 2.10924 A46 2.06328 0.00103 0.00180 -0.00027 0.00152 2.06480 A47 1.81493 -0.00182 -0.00203 -0.02503 -0.02562 1.78930 A48 1.95186 -0.01179 -0.00598 -0.06137 -0.07028 1.88158 D1 -2.97171 0.00172 0.00180 0.05475 0.05646 -2.91525 D2 -0.91105 0.00059 -0.00605 0.05454 0.04837 -0.86268 D3 1.12342 0.00091 -0.02038 0.06862 0.04843 1.17185 D4 1.16335 0.00214 -0.00268 0.05450 0.05142 1.21476 D5 -3.05918 0.00101 -0.01053 0.05429 0.04332 -3.01586 D6 -1.02471 0.00133 -0.02486 0.06837 0.04338 -0.98132 D7 -0.91496 0.00018 -0.03101 0.06876 0.03766 -0.87730 D8 1.14570 -0.00095 -0.03886 0.06855 0.02957 1.17527 D9 -3.10302 -0.00062 -0.05319 0.08263 0.02963 -3.07338 D10 -3.12735 -0.00098 -0.01862 0.01330 -0.00487 -3.13222 D11 0.01987 -0.00100 -0.01960 0.01387 -0.00528 0.01458 D12 -0.92803 0.00008 -0.00084 0.00723 0.00590 -0.92213 D13 2.21919 0.00006 -0.00182 0.00779 0.00548 2.22467 D14 1.09953 0.00109 0.01198 0.00121 0.01323 1.11276 D15 -2.03643 0.00106 0.01099 0.00178 0.01281 -2.02362 D16 -0.40986 -0.00366 -0.00401 -0.02739 -0.03255 -0.44241 D17 -0.55940 0.00103 0.00581 0.06453 0.07229 -0.48711 D18 -2.63156 -0.00039 0.00052 -0.02463 -0.02562 -2.65718 D19 -2.78111 0.00430 0.01034 0.06728 0.07923 -2.70188 D20 1.64745 -0.00182 0.00923 -0.03215 -0.02482 1.62263 D21 1.49790 0.00287 0.01905 0.05977 0.08003 1.57793 D22 2.76090 -0.00015 -0.01035 -0.01957 -0.02932 2.73158 D23 -1.35238 0.00061 0.01134 -0.02003 -0.00796 -1.36034 D24 0.69711 0.00012 -0.00132 -0.01759 -0.01836 0.67875 D25 0.68879 -0.00037 0.00625 -0.03857 -0.03233 0.65647 D26 2.85870 0.00038 0.02793 -0.03902 -0.01097 2.84773 D27 -1.37500 -0.00010 0.01527 -0.03659 -0.02136 -1.39636 D28 -1.32152 -0.00049 0.01622 -0.04140 -0.02514 -1.34666 D29 0.84839 0.00027 0.03790 -0.04185 -0.00378 0.84460 D30 2.89787 -0.00021 0.02524 -0.03941 -0.01418 2.88370 D31 -2.50882 0.00685 0.13860 0.01251 0.15076 -2.35806 D32 0.86375 -0.00576 -0.14581 0.02010 -0.12642 0.73733 D33 1.56341 0.00590 0.12277 0.01256 0.13590 1.69931 D34 -1.34720 -0.00670 -0.16164 0.02014 -0.14129 -1.48849 D35 -0.43666 0.00667 0.14030 0.01275 0.15337 -0.28328 D36 2.93592 -0.00594 -0.14411 0.02034 -0.12381 2.81211 D37 -2.52447 -0.00043 -0.00192 -0.05800 -0.05935 -2.58382 D38 0.63581 0.00019 0.00005 -0.04510 -0.04456 0.59125 D39 -0.35282 -0.00027 0.02239 -0.06832 -0.04551 -0.39833 D40 2.80747 0.00035 0.02436 -0.05542 -0.03072 2.77675 D41 1.67575 -0.00050 0.00245 -0.06524 -0.06228 1.61348 D42 -1.44715 0.00012 0.00441 -0.05233 -0.04748 -1.49463 D43 -3.00004 -0.00626 -0.13693 -0.00401 -0.14062 -3.14066 D44 -0.08586 0.00625 0.14302 -0.01061 0.13209 0.04623 D45 -3.11245 0.00003 -0.00416 0.00276 -0.00155 -3.11399 D46 0.01077 -0.00055 -0.00586 -0.00982 -0.01553 -0.00476 D47 -0.02456 0.00205 0.01866 0.03805 0.05508 0.03051 D48 0.08702 -0.00452 0.00507 -0.03104 -0.02262 0.06440 D49 3.13721 0.00266 0.02085 0.05192 0.07104 -3.07494 D50 -3.03440 -0.00391 0.00726 -0.01717 -0.00666 -3.04105 D51 -0.09671 -0.00033 -0.01854 -0.00259 -0.01950 -0.11621 D52 -3.13254 -0.00006 -0.00170 0.00074 -0.00095 -3.13350 D53 0.02506 0.00001 0.00146 0.00009 0.00155 0.02661 D54 0.00381 -0.00006 -0.00082 0.00022 -0.00060 0.00321 D55 -3.12177 0.00001 0.00234 -0.00043 0.00190 -3.11987 D56 3.13262 0.00008 0.00134 0.00005 0.00139 3.13401 D57 -0.01557 0.00005 0.00216 -0.00264 -0.00048 -0.01604 D58 -0.00329 0.00006 0.00035 0.00061 0.00096 -0.00232 D59 3.13171 0.00002 0.00117 -0.00207 -0.00090 3.13080 D60 -0.00113 0.00003 0.00064 -0.00049 0.00015 -0.00098 D61 -3.14149 0.00005 0.00052 0.00038 0.00091 -3.14059 D62 3.12429 -0.00005 -0.00257 0.00017 -0.00240 3.12190 D63 -0.01606 -0.00003 -0.00268 0.00104 -0.00164 -0.01770 D64 -0.00216 0.00001 0.00005 -0.00008 -0.00004 -0.00219 D65 -3.14139 -0.00000 -0.00035 0.00060 0.00025 -3.14114 D66 3.13820 -0.00001 0.00016 -0.00095 -0.00079 3.13741 D67 -0.00103 -0.00002 -0.00023 -0.00027 -0.00050 -0.00154 D68 0.00267 -0.00001 -0.00051 0.00091 0.00040 0.00307 D69 -3.13534 -0.00001 -0.00016 0.00060 0.00044 -3.13490 D70 -3.14128 0.00000 -0.00011 0.00022 0.00011 -3.14117 D71 0.00390 -0.00000 0.00023 -0.00008 0.00015 0.00404 D72 0.00009 -0.00003 0.00030 -0.00119 -0.00088 -0.00080 D73 -3.13508 0.00002 -0.00049 0.00143 0.00094 -3.13414 D74 3.13811 -0.00002 -0.00002 -0.00089 -0.00092 3.13720 D75 0.00294 0.00002 -0.00081 0.00172 0.00091 0.00386 Item Value Threshold Converged? Maximum Force 0.037723 0.000450 NO RMS Force 0.004433 0.000300 NO Maximum Displacement 0.460776 0.001800 NO RMS Displacement 0.086858 0.001200 NO Predicted change in Energy=-2.826868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096571 -0.214413 0.001524 2 6 0 0.063839 -0.433752 1.513579 3 6 0 1.503933 -0.280653 2.058525 4 6 0 1.470460 0.058339 3.548368 5 8 0 2.331009 1.055100 3.858201 6 1 0 2.255982 1.214534 4.815687 7 8 0 0.737576 -0.453757 4.354303 8 6 0 2.405364 -1.481310 1.796717 9 8 0 3.318665 -1.678717 2.752354 10 1 0 3.861303 -2.443917 2.491867 11 8 0 2.349588 -2.182370 0.816490 12 1 0 1.997936 0.551984 1.546932 13 1 0 -0.524678 0.330357 2.026196 14 1 0 -0.345591 -1.399774 1.812290 15 6 0 -1.546482 -0.062326 -0.452760 16 6 0 -1.774293 0.129431 -1.820966 17 6 0 -3.062580 0.286221 -2.316670 18 6 0 -4.156347 0.253431 -1.451697 19 6 0 -3.944607 0.060118 -0.092478 20 6 0 -2.648261 -0.096137 0.402904 21 1 0 -2.520559 -0.251884 1.466271 22 1 0 -4.785874 0.026234 0.590560 23 1 0 -5.161987 0.375212 -1.837265 24 1 0 -3.216258 0.432591 -3.379939 25 1 0 -0.928254 0.137103 -2.497623 26 8 0 0.485155 -1.234415 -0.779744 27 1 0 1.231127 -1.620024 -0.264693 28 1 0 0.402745 0.744566 -0.228069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536279 0.000000 3 C 2.607155 1.547345 0.000000 4 C 3.887169 2.522123 1.528289 0.000000 5 O 4.730621 3.585247 2.388958 1.352802 0.000000 6 H 5.545499 4.292581 3.225383 1.886776 0.973564 7 O 4.438443 2.919595 2.426492 1.203700 2.249843 8 C 3.329778 2.580752 1.524040 2.512538 3.269346 9 O 4.623321 3.698432 2.393583 2.658358 3.110003 10 H 5.180469 4.406647 3.228729 3.618509 4.056080 11 O 3.243566 2.961122 2.423698 3.640989 4.442247 12 H 2.713413 2.171064 1.095012 2.127831 2.388729 13 H 2.139941 1.092241 2.118877 2.524198 3.469357 14 H 2.178524 1.090899 2.175731 2.904842 4.168495 15 C 1.527005 2.568575 3.957177 5.012537 5.904910 16 C 2.500890 3.849038 5.095625 6.274012 7.068473 17 C 3.797614 4.996365 6.349545 7.416135 8.234745 18 C 4.337339 5.203369 6.681742 7.529919 8.421608 19 C 3.858961 4.346374 5.867668 6.525237 7.482060 20 C 2.585772 2.950096 4.473907 5.184754 6.169081 21 H 2.832420 2.591221 4.067939 4.512161 5.564822 22 H 4.732276 4.958152 6.466125 6.920360 7.898485 23 H 5.421000 6.260338 7.748666 8.549550 9.436396 24 H 4.646004 5.954503 7.236423 8.372982 9.140589 25 H 2.657253 4.171314 5.181557 6.504924 7.201528 26 O 1.410386 2.465340 3.162807 4.623267 5.491775 27 H 1.951768 2.435581 2.695493 4.172963 5.036297 28 H 1.105292 2.129936 2.737189 3.984018 4.529044 6 7 8 9 10 6 H 0.000000 7 O 2.302526 0.000000 8 C 4.050193 3.221588 0.000000 9 O 3.709116 3.275484 1.336537 0.000000 10 H 4.621845 4.145730 1.878724 0.973570 0.000000 11 O 5.247979 4.254739 1.206416 2.222689 2.271690 12 H 3.345193 3.237492 2.088702 2.858916 3.652460 13 H 4.036718 2.761920 3.452527 4.397155 5.210592 14 H 4.756383 2.920622 2.752207 3.793192 4.387484 15 C 6.621603 5.336478 4.763480 6.046084 6.602040 16 C 7.840008 6.692051 5.757747 7.079752 7.548682 17 C 8.945355 7.713018 7.067003 8.383095 8.860916 18 C 9.017859 7.626286 7.524465 8.791078 9.333279 19 C 7.991875 6.477714 6.801999 7.991980 8.595421 20 C 6.726225 5.215874 5.422227 6.605202 7.228434 21 H 6.015339 4.358546 5.087769 6.147065 6.825321 22 H 8.297679 6.701094 7.445899 8.559426 9.191860 23 H 9.999624 8.592296 8.597517 9.859244 10.397530 24 H 9.885602 8.731376 7.878034 9.206947 9.635573 25 H 8.048894 7.076227 5.672179 6.992552 7.382176 26 O 6.359404 5.199191 3.222780 4.549935 4.854349 27 H 5.907225 4.789457 2.376443 3.669310 3.898108 28 H 5.393962 4.748287 3.614521 4.822636 5.433792 11 12 13 14 15 11 O 0.000000 12 H 2.851999 0.000000 13 H 4.004821 2.577284 0.000000 14 H 2.977930 3.061355 1.752479 0.000000 15 C 4.613561 4.115707 2.709891 2.891601 0.000000 16 C 5.413594 5.074545 4.050009 4.192876 1.400235 17 C 6.723258 6.372352 5.030247 5.222348 2.427798 18 C 7.307872 6.852453 5.028984 5.282856 2.812290 19 C 6.743283 6.184126 4.032087 4.325776 2.428127 20 C 5.431567 4.828665 2.706766 2.998021 1.395429 21 H 5.278951 4.590153 2.153152 2.483519 2.160425 22 H 7.472871 6.871036 4.506810 4.821020 3.404412 23 H 8.367043 7.921397 6.035974 6.298214 3.896174 24 H 7.444910 7.174687 6.039980 6.209472 3.406094 25 H 5.206491 5.009305 4.545895 4.612682 2.145563 26 O 2.631101 3.300477 3.367726 2.726926 2.368176 27 H 1.654129 2.930461 3.483535 2.616947 3.190126 28 H 3.667186 2.394233 2.472528 3.053075 2.121567 16 17 18 19 20 16 C 0.000000 17 C 1.389240 0.000000 18 C 2.413693 1.394840 0.000000 19 C 2.775380 2.403357 1.389129 0.000000 20 C 2.400062 2.777399 2.415795 1.396543 0.000000 21 H 3.392380 3.859273 3.383147 2.134235 1.082272 22 H 3.859499 3.389591 2.149125 1.084168 2.149321 23 H 3.396637 2.155286 1.083884 2.150716 3.399904 24 H 2.145126 1.084243 2.152668 3.387717 3.861616 25 H 1.083377 2.147168 3.395302 3.858631 3.380219 26 O 2.837133 4.154624 4.920239 4.665934 3.537320 27 H 3.809873 5.126432 5.826122 5.444333 4.221087 28 H 2.766804 4.071954 4.745924 4.402990 3.227002 21 22 23 24 25 21 H 0.000000 22 H 2.444560 0.000000 23 H 4.275949 2.481447 0.000000 24 H 4.943506 4.288786 2.483747 0.000000 25 H 4.289428 4.942712 4.291534 2.469971 0.000000 26 O 3.878694 5.590235 5.966529 4.820828 2.613406 27 H 4.352378 6.296502 6.879380 5.804931 3.568809 28 H 3.522698 5.301690 5.804496 4.809241 2.700267 26 27 28 26 O 0.000000 27 H 0.985113 0.000000 28 H 2.056089 2.505762 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661714 0.578835 0.440761 2 6 0 0.423395 -0.336401 -0.146636 3 6 0 1.862848 -0.066205 0.352610 4 6 0 2.720448 -1.321040 0.192681 5 8 0 3.468622 -1.564153 1.293228 6 1 0 3.984775 -2.371113 1.119368 7 8 0 2.707224 -2.045671 -0.768375 8 6 0 2.537179 1.136615 -0.296390 9 8 0 3.860807 1.000314 -0.421945 10 1 0 4.207863 1.818599 -0.819188 11 8 0 1.966420 2.142137 -0.640773 12 1 0 1.836310 0.175222 1.420346 13 1 0 0.196810 -1.360738 0.157310 14 1 0 0.399011 -0.318690 -1.237119 15 6 0 -2.087154 0.097521 0.179606 16 6 0 -3.132535 0.886507 0.674921 17 6 0 -4.458490 0.515747 0.489532 18 6 0 -4.769850 -0.656554 -0.199194 19 6 0 -3.742349 -1.446516 -0.699076 20 6 0 -2.410388 -1.071648 -0.510167 21 1 0 -1.635529 -1.706994 -0.919120 22 1 0 -3.969870 -2.357094 -1.241756 23 1 0 -5.803971 -0.946692 -0.344860 24 1 0 -5.252423 1.142051 0.880679 25 1 0 -2.894395 1.806937 1.194347 26 8 0 -0.577754 1.912399 -0.010619 27 1 0 0.364411 2.096994 -0.231292 28 1 0 -0.523888 0.560124 1.537266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0880108 0.2581022 0.2237661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1080.6916429272 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.01D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000249 0.001193 0.002541 Ang= -0.32 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.009180 0.001951 0.004766 Ang= -1.21 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -802.796989670 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0038 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 -0.003008114 0.005441666 0.002714046 2 6 -0.001519402 0.000995201 0.000891896 3 6 0.001304438 -0.000158659 0.000389637 4 6 -0.002534335 0.001759713 0.002578142 5 8 -0.000881839 -0.001700743 0.001236769 6 1 -0.000038804 -0.000717851 -0.002390646 7 8 0.003305411 0.000484914 -0.003020132 8 6 -0.000457929 0.002374770 0.004219225 9 8 0.002519419 -0.001032795 0.002204320 10 1 -0.001227027 0.001691444 0.000454543 11 8 0.003529111 -0.004595102 -0.000511844 12 1 0.000238210 0.000501643 -0.000137007 13 1 -0.000319936 -0.000878366 -0.000647439 14 1 -0.000068384 -0.000585853 -0.000196131 15 6 -0.001603403 0.000694306 0.000406337 16 6 -0.000979253 -0.000174395 0.000811680 17 6 0.000102203 -0.000214316 0.001140987 18 6 0.001323032 -0.000119156 0.000264216 19 6 0.001474055 -0.000080835 -0.000699318 20 6 -0.000266079 0.000239796 -0.001540262 21 1 0.000194776 -0.000039479 0.000114148 22 1 0.000250649 0.000008540 -0.000151769 23 1 0.000202344 -0.000011785 0.000103989 24 1 0.000107474 -0.000047680 0.000268645 25 1 -0.000195916 0.000107923 -0.000053995 26 8 0.006040356 -0.004903223 0.001777782 27 1 -0.007507410 0.001005944 -0.010050885 28 1 0.000016352 -0.000045623 -0.000176935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010050885 RMS 0.002214368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007041037 RMS 0.001402626 Search for a local minimum. Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 DE= -3.22D-03 DEPred=-2.83D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.3534D+00 1.2918D+00 Trust test= 1.14D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00369 0.00370 0.00390 Eigenvalues --- 0.00570 0.01014 0.01137 0.01388 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.02765 0.03431 0.03694 Eigenvalues --- 0.03813 0.04315 0.04850 0.05158 0.05496 Eigenvalues --- 0.05861 0.06307 0.06843 0.08731 0.10014 Eigenvalues --- 0.15199 0.15892 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16026 0.16054 0.16560 0.18667 Eigenvalues --- 0.19387 0.20253 0.21264 0.22000 0.22010 Eigenvalues --- 0.23549 0.24923 0.25132 0.25349 0.26027 Eigenvalues --- 0.26840 0.27794 0.28322 0.28637 0.28735 Eigenvalues --- 0.31678 0.32839 0.33951 0.34725 0.34807 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34826 Eigenvalues --- 0.34891 0.34952 0.35849 0.38225 0.38716 Eigenvalues --- 0.39901 0.41244 0.41751 0.41793 0.41857 Eigenvalues --- 0.47268 0.74570 0.98081 RFO step: Lambda=-2.01631363D-03 EMin= 2.36858251D-03 Quartic linear search produced a step of 0.04383. Iteration 1 RMS(Cart)= 0.03894101 RMS(Int)= 0.00061997 Iteration 2 RMS(Cart)= 0.00085638 RMS(Int)= 0.00018603 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00018603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90315 -0.00074 0.00052 -0.00192 -0.00141 2.90173 R2 2.88562 -0.00074 -0.00009 -0.00542 -0.00551 2.88011 R3 2.66524 0.00700 -0.00045 0.02302 0.02263 2.68788 R4 2.08870 0.00000 -0.00025 -0.00228 -0.00253 2.08617 R5 2.92406 0.00056 0.00062 0.00376 0.00433 2.92839 R6 2.06404 -0.00075 -0.00004 -0.00227 -0.00231 2.06172 R7 2.06150 0.00049 -0.00018 0.00033 0.00015 2.06165 R8 2.88805 -0.00159 0.00013 -0.00665 -0.00653 2.88152 R9 2.88002 -0.00067 0.00004 0.00000 -0.00004 2.87998 R10 2.06927 0.00055 -0.00030 0.00057 0.00027 2.06954 R11 2.55642 -0.00263 0.00035 -0.00377 -0.00343 2.55300 R12 2.27466 -0.00424 0.00044 -0.00289 -0.00245 2.27221 R13 1.83977 -0.00247 0.00039 -0.00427 -0.00388 1.83589 R14 2.52569 0.00269 -0.00063 0.00713 0.00650 2.53219 R15 2.27980 0.00672 -0.00045 0.00392 0.00344 2.28323 R16 1.83978 -0.00213 0.00035 -0.00387 -0.00352 1.83626 R17 4.97206 0.00066 0.00746 0.10442 0.11093 5.08299 R18 3.12585 0.00704 0.00438 0.14400 0.14938 3.27523 R19 2.64606 -0.00134 0.00013 -0.00307 -0.00293 2.64313 R20 2.63698 -0.00205 0.00053 -0.00261 -0.00209 2.63489 R21 2.62528 -0.00166 0.00037 -0.00218 -0.00181 2.62347 R22 2.04729 -0.00012 0.00003 -0.00036 -0.00032 2.04696 R23 2.63587 -0.00163 0.00017 -0.00326 -0.00309 2.63278 R24 2.04892 -0.00028 0.00007 -0.00059 -0.00053 2.04839 R25 2.62507 -0.00129 0.00034 -0.00155 -0.00121 2.62387 R26 2.04824 -0.00023 0.00005 -0.00045 -0.00040 2.04785 R27 2.63908 -0.00193 0.00022 -0.00388 -0.00365 2.63543 R28 2.04878 -0.00029 0.00006 -0.00064 -0.00058 2.04820 R29 2.04520 0.00014 -0.00006 0.00000 -0.00006 2.04514 R30 1.86159 -0.00454 0.00159 -0.02656 -0.02394 1.83766 A1 1.98906 -0.00099 0.00022 0.00137 0.00171 1.99077 A2 1.98110 0.00060 -0.00076 -0.00646 -0.00741 1.97368 A3 1.85579 0.00021 0.00045 0.00608 0.00645 1.86224 A4 1.87430 0.00011 0.00028 -0.00380 -0.00348 1.87082 A5 1.85535 0.00010 0.00063 0.00566 0.00623 1.86158 A6 1.90295 -0.00005 -0.00078 -0.00205 -0.00275 1.90020 A7 2.01493 -0.00064 0.00086 -0.01051 -0.01020 2.00473 A8 1.88156 -0.00013 0.00098 0.00335 0.00456 1.88611 A9 1.93558 0.00000 -0.00128 -0.00575 -0.00690 1.92867 A10 1.84104 0.00043 -0.00084 0.00408 0.00335 1.84439 A11 1.91823 0.00051 -0.00043 0.00617 0.00587 1.92410 A12 1.86373 -0.00014 0.00081 0.00425 0.00498 1.86870 A13 1.92291 0.00005 -0.00082 -0.00326 -0.00393 1.91898 A14 1.99548 0.00080 0.00017 0.00231 0.00228 1.99775 A15 1.90770 -0.00014 0.00022 -0.00209 -0.00193 1.90577 A16 1.93389 -0.00108 0.00012 -0.00672 -0.00650 1.92739 A17 1.87200 0.00016 0.00034 0.00533 0.00566 1.87766 A18 1.82549 0.00019 0.00005 0.00522 0.00526 1.83075 A19 1.95279 -0.00027 0.00014 -0.00058 -0.00064 1.95215 A20 2.17934 -0.00053 0.00029 -0.00191 -0.00183 2.17751 A21 2.15008 0.00085 0.00006 0.00343 0.00328 2.15337 A22 1.87223 -0.00071 -0.00008 -0.00419 -0.00426 1.86796 A23 1.97981 -0.00174 0.00018 -0.01116 -0.01080 1.96901 A24 2.17735 0.00018 -0.00003 0.00464 0.00423 2.18158 A25 2.12553 0.00156 -0.00016 0.00651 0.00654 2.13207 A26 1.88142 -0.00021 -0.00013 -0.00338 -0.00351 1.87791 A27 1.89265 -0.00073 -0.00032 -0.01511 -0.01506 1.87760 A28 1.94420 0.00330 -0.00109 0.00738 0.00554 1.94973 A29 2.04746 0.00013 -0.00004 0.00258 0.00254 2.05000 A30 2.17106 -0.00043 0.00015 -0.00424 -0.00409 2.16697 A31 2.06465 0.00031 -0.00011 0.00167 0.00156 2.06622 A32 2.11178 -0.00009 0.00003 -0.00099 -0.00096 2.11083 A33 2.07626 0.00023 -0.00001 0.00211 0.00210 2.07836 A34 2.09500 -0.00014 -0.00003 -0.00109 -0.00111 2.09388 A35 2.09815 -0.00018 0.00005 -0.00021 -0.00015 2.09799 A36 2.09046 0.00002 -0.00001 -0.00026 -0.00027 2.09019 A37 2.09458 0.00016 -0.00005 0.00047 0.00042 2.09500 A38 2.08348 0.00003 -0.00001 0.00046 0.00046 2.08393 A39 2.09938 0.00001 -0.00001 -0.00028 -0.00029 2.09909 A40 2.10032 -0.00004 0.00002 -0.00019 -0.00017 2.10016 A41 2.09919 0.00014 -0.00005 0.00009 0.00004 2.09923 A42 2.09731 -0.00003 -0.00008 -0.00023 -0.00030 2.09700 A43 2.08669 -0.00011 0.00012 0.00014 0.00026 2.08695 A44 2.10911 -0.00021 0.00008 -0.00103 -0.00095 2.10816 A45 2.10924 -0.00008 -0.00003 -0.00135 -0.00139 2.10785 A46 2.06480 0.00029 -0.00004 0.00236 0.00231 2.06711 A47 1.78930 -0.00088 -0.00100 -0.02033 -0.02161 1.76770 A48 1.88158 0.00631 -0.00272 0.02418 0.02153 1.90311 D1 -2.91525 0.00042 0.00237 0.03881 0.04121 -2.87404 D2 -0.86268 0.00049 0.00249 0.03992 0.04239 -0.82030 D3 1.17185 0.00024 0.00336 0.04384 0.04723 1.21908 D4 1.21476 0.00058 0.00242 0.04817 0.05058 1.26535 D5 -3.01586 0.00064 0.00254 0.04927 0.05176 -2.96410 D6 -0.98132 0.00040 0.00341 0.05319 0.05661 -0.92472 D7 -0.87730 0.00014 0.00353 0.05043 0.05404 -0.82325 D8 1.17527 0.00021 0.00366 0.05154 0.05523 1.23049 D9 -3.07338 -0.00004 0.00453 0.05546 0.06007 -3.01332 D10 -3.13222 -0.00009 0.00092 0.00885 0.00982 -3.12240 D11 0.01458 -0.00016 0.00096 0.00526 0.00627 0.02085 D12 -0.92213 0.00008 0.00031 -0.00161 -0.00137 -0.92350 D13 2.22467 0.00001 0.00035 -0.00521 -0.00492 2.21975 D14 1.11276 0.00013 -0.00015 -0.00300 -0.00314 1.10962 D15 -2.02362 0.00006 -0.00011 -0.00660 -0.00670 -2.03032 D16 -0.44241 -0.00065 -0.00118 -0.02628 -0.02715 -0.46956 D17 -0.48711 -0.00020 0.00282 -0.03786 -0.03502 -0.52213 D18 -2.65718 0.00012 -0.00115 -0.02047 -0.02143 -2.67861 D19 -2.70188 0.00057 0.00285 -0.03205 -0.02930 -2.73118 D20 1.62263 -0.00004 -0.00165 -0.02408 -0.02552 1.59711 D21 1.57793 0.00041 0.00235 -0.03566 -0.03340 1.54453 D22 2.73158 0.00023 -0.00066 -0.02662 -0.02722 2.70436 D23 -1.36034 -0.00056 -0.00104 -0.03652 -0.03738 -1.39772 D24 0.67875 0.00008 -0.00072 -0.02994 -0.03064 0.64811 D25 0.65647 0.00046 -0.00180 -0.02757 -0.02931 0.62715 D26 2.84773 -0.00033 -0.00218 -0.03747 -0.03947 2.80826 D27 -1.39636 0.00032 -0.00186 -0.03089 -0.03274 -1.42910 D28 -1.34666 0.00015 -0.00209 -0.03758 -0.03973 -1.38639 D29 0.84460 -0.00064 -0.00247 -0.04748 -0.04988 0.79472 D30 2.88370 0.00001 -0.00215 -0.04090 -0.04315 2.84055 D31 -2.35806 -0.00033 -0.00181 0.03216 0.03037 -2.32769 D32 0.73733 0.00080 0.00331 0.05465 0.05795 0.79528 D33 1.69931 -0.00061 -0.00150 0.03669 0.03521 1.73452 D34 -1.48849 0.00053 0.00362 0.05918 0.06280 -1.42569 D35 -0.28328 -0.00037 -0.00179 0.03098 0.02918 -0.25410 D36 2.81211 0.00076 0.00332 0.05347 0.05677 2.86888 D37 -2.58382 0.00038 -0.00249 -0.00438 -0.00708 -2.59090 D38 0.59125 0.00037 -0.00196 -0.00402 -0.00616 0.58510 D39 -0.39833 0.00019 -0.00335 -0.01249 -0.01590 -0.41423 D40 2.77675 0.00018 -0.00283 -0.01213 -0.01499 2.76176 D41 1.61348 -0.00003 -0.00288 -0.00657 -0.00950 1.60397 D42 -1.49463 -0.00004 -0.00235 -0.00621 -0.00858 -1.50322 D43 -3.14066 0.00058 0.00215 0.01976 0.02193 -3.11872 D44 0.04623 -0.00049 -0.00289 -0.00213 -0.00505 0.04118 D45 -3.11399 0.00004 0.00018 0.00458 0.00479 -3.10920 D46 -0.00476 0.00003 -0.00033 0.00421 0.00386 -0.00090 D47 0.03051 0.00009 0.00128 0.01194 0.01316 0.04367 D48 0.06440 0.00017 -0.00130 0.01987 0.01825 0.08264 D49 -3.07494 0.00014 0.00185 0.01265 0.01447 -3.06047 D50 -3.04105 0.00022 -0.00073 0.02058 0.01956 -3.02149 D51 -0.11621 0.00017 0.00027 0.00375 0.00395 -0.11226 D52 -3.13350 -0.00007 0.00006 -0.00274 -0.00269 -3.13619 D53 0.02661 -0.00008 -0.00002 -0.00448 -0.00451 0.02210 D54 0.00321 -0.00000 0.00002 0.00061 0.00064 0.00385 D55 -3.11987 -0.00002 -0.00006 -0.00113 -0.00118 -3.12105 D56 3.13401 0.00007 -0.00002 0.00370 0.00367 3.13769 D57 -0.01604 0.00005 -0.00015 0.00042 0.00027 -0.01577 D58 -0.00232 0.00000 0.00002 0.00006 0.00008 -0.00224 D59 3.13080 -0.00002 -0.00011 -0.00321 -0.00332 3.12749 D60 -0.00098 0.00001 -0.00003 -0.00026 -0.00030 -0.00128 D61 -3.14059 -0.00001 0.00001 -0.00046 -0.00046 -3.14104 D62 3.12190 0.00003 0.00005 0.00153 0.00158 3.12348 D63 -0.01770 0.00002 0.00009 0.00133 0.00142 -0.01629 D64 -0.00219 -0.00001 -0.00000 -0.00077 -0.00077 -0.00296 D65 -3.14114 -0.00001 0.00003 -0.00033 -0.00030 -3.14144 D66 3.13741 0.00000 -0.00004 -0.00057 -0.00061 3.13679 D67 -0.00154 0.00000 -0.00001 -0.00013 -0.00014 -0.00168 D68 0.00307 0.00001 0.00005 0.00144 0.00149 0.00456 D69 -3.13490 0.00001 0.00003 0.00106 0.00109 -3.13382 D70 -3.14117 0.00001 0.00001 0.00101 0.00102 -3.14015 D71 0.00404 0.00001 -0.00001 0.00062 0.00061 0.00465 D72 -0.00080 -0.00001 -0.00006 -0.00110 -0.00116 -0.00196 D73 -3.13414 0.00002 0.00007 0.00211 0.00218 -3.13195 D74 3.13720 -0.00000 -0.00004 -0.00072 -0.00075 3.13644 D75 0.00386 0.00003 0.00009 0.00249 0.00259 0.00644 Item Value Threshold Converged? Maximum Force 0.007041 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.141707 0.001800 NO RMS Displacement 0.039131 0.001200 NO Predicted change in Energy=-1.107329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100143 -0.238626 0.000434 2 6 0 0.059097 -0.479322 1.508599 3 6 0 1.498840 -0.291112 2.049977 4 6 0 1.455153 0.060841 3.532996 5 8 0 2.264395 1.102004 3.826729 6 1 0 2.199071 1.251719 4.784411 7 8 0 0.772927 -0.497895 4.350405 8 6 0 2.422864 -1.479509 1.812220 9 8 0 3.341933 -1.624180 2.776544 10 1 0 3.904038 -2.379330 2.535712 11 8 0 2.380587 -2.208415 0.849546 12 1 0 1.974310 0.544503 1.525536 13 1 0 -0.552119 0.255369 2.034871 14 1 0 -0.320500 -1.465356 1.780404 15 6 0 -1.544998 -0.063033 -0.451683 16 6 0 -1.773729 0.136959 -1.816968 17 6 0 -3.060858 0.311519 -2.307025 18 6 0 -4.150481 0.288164 -1.439156 19 6 0 -3.936920 0.085395 -0.082255 20 6 0 -2.642737 -0.087796 0.407676 21 1 0 -2.511312 -0.252780 1.469165 22 1 0 -4.776384 0.057788 0.602792 23 1 0 -5.155641 0.424169 -1.820609 24 1 0 -3.216144 0.464603 -3.368829 25 1 0 -0.930793 0.139003 -2.497256 26 8 0 0.465433 -1.275201 -0.792504 27 1 0 1.216685 -1.666194 -0.314596 28 1 0 0.419765 0.708480 -0.226271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535531 0.000000 3 C 2.600025 1.549636 0.000000 4 C 3.871385 2.517723 1.524836 0.000000 5 O 4.693492 3.568985 2.384050 1.350989 0.000000 6 H 5.513072 4.278661 3.216797 1.880863 0.971513 7 O 4.444291 2.930147 2.421090 1.202404 2.249086 8 C 3.344836 2.584561 1.524021 2.504040 3.278349 9 O 4.634052 3.700729 2.387878 2.640351 3.113848 10 H 5.200357 4.410052 3.222044 3.598061 4.058920 11 O 3.279494 2.968743 2.427873 3.634124 4.453762 12 H 2.691205 2.171761 1.095154 2.129166 2.385465 13 H 2.141787 1.091017 2.122569 2.512242 3.443878 14 H 2.172951 1.090979 2.182090 2.924688 4.178572 15 C 1.524089 2.566929 3.946552 4.989381 5.845819 16 C 2.498980 3.846875 5.083917 6.249287 7.006359 17 C 3.793792 4.991847 6.335415 7.386680 8.161258 18 C 4.330723 5.196041 6.665165 7.496472 8.339215 19 C 3.851322 4.337957 5.851124 6.491925 7.400673 20 C 2.579414 2.943676 4.459949 5.155814 6.097990 21 H 2.823315 2.580674 4.052176 4.482254 5.495537 22 H 4.724184 4.948822 6.449380 6.886084 7.813880 23 H 5.414199 6.252473 7.731441 8.514440 9.349269 24 H 4.642836 5.950421 7.222578 8.343814 9.067450 25 H 2.659142 4.172419 5.173532 6.485582 7.150481 26 O 1.422363 2.468524 3.180576 4.634059 5.497698 27 H 1.967544 2.464288 2.749848 4.224154 5.090303 28 H 1.103952 2.133244 2.710146 3.952664 4.470384 6 7 8 9 10 6 H 0.000000 7 O 2.298564 0.000000 8 C 4.042724 3.182491 0.000000 9 O 3.688964 3.216418 1.339977 0.000000 10 H 4.598703 4.078819 1.878029 0.971707 0.000000 11 O 5.242961 4.215029 1.208235 2.231331 2.278875 12 H 3.342296 3.241883 2.092849 2.852823 3.645971 13 H 4.015188 2.772156 3.451073 4.387074 5.200943 14 H 4.770199 2.955752 2.743586 3.798807 4.387774 15 C 6.569880 5.349947 4.782844 6.061413 6.631874 16 C 7.784860 6.702611 5.778872 7.097320 7.583836 17 C 8.879150 7.724924 7.088524 8.401508 8.899581 18 C 8.943044 7.640475 7.543539 8.807125 9.369651 19 C 7.918027 6.493948 6.817977 8.004816 8.626079 20 C 6.662823 5.232595 5.437823 6.617271 7.255337 21 H 5.953326 4.375827 5.095945 6.152272 6.842255 22 H 8.219999 6.719244 7.460239 8.570955 9.220924 23 H 9.919825 8.606947 8.617144 9.876148 10.436231 24 H 9.819340 8.742178 7.900712 9.226971 9.677218 25 H 8.003553 7.085108 5.695452 7.012700 7.419458 26 O 6.363397 5.210401 3.264639 4.597189 4.911225 27 H 5.956439 4.829501 2.452155 3.751478 3.981794 28 H 5.344902 4.746160 3.599326 4.795546 5.413250 11 12 13 14 15 11 O 0.000000 12 H 2.863666 0.000000 13 H 4.009488 2.593428 0.000000 14 H 2.952034 3.061151 1.754792 0.000000 15 C 4.658978 4.082160 2.696320 2.906565 0.000000 16 C 5.465292 5.038474 4.042650 4.197663 1.398684 17 C 6.776676 6.332119 5.014877 5.232010 2.424957 18 C 7.357031 6.809418 5.001814 5.301806 2.808377 19 C 6.785331 6.143160 3.995997 4.353483 2.424830 20 C 5.470471 4.792341 2.671368 3.028999 1.394325 21 H 5.304631 4.556276 2.101589 2.523265 2.158570 22 H 7.511244 6.830828 4.464784 4.854033 3.401230 23 H 8.417539 7.877016 6.007132 6.317925 3.892052 24 H 7.500874 7.134564 6.028332 6.214829 3.403067 25 H 5.260864 4.978645 4.549408 4.609208 2.145328 26 O 2.689801 3.310792 3.372256 2.696981 2.372202 27 H 1.733176 2.974434 3.512985 2.606203 3.196218 28 H 3.675661 2.347835 2.502525 3.049639 2.122814 16 17 18 19 20 16 C 0.000000 17 C 1.388283 0.000000 18 C 2.411339 1.393205 0.000000 19 C 2.773316 2.401712 1.388490 0.000000 20 C 2.398902 2.775587 2.413592 1.394610 0.000000 21 H 3.390368 3.857466 3.381985 2.133922 1.082243 22 H 3.857129 3.387395 2.148111 1.083859 2.147490 23 H 3.394088 2.153464 1.083675 2.149866 3.397359 24 H 2.143872 1.083963 2.151221 3.385984 3.859525 25 H 1.083207 2.145490 3.392376 3.856410 3.379470 26 O 2.838586 4.152853 4.916191 4.662230 3.537101 27 H 3.801454 5.116493 5.821564 5.448090 4.231802 28 H 2.769182 4.074537 4.747094 4.403372 3.227206 21 22 23 24 25 21 H 0.000000 22 H 2.444913 0.000000 23 H 4.274733 2.480109 0.000000 24 H 4.941418 4.286446 2.481989 0.000000 25 H 4.287660 4.940188 4.288183 2.467486 0.000000 26 O 3.875759 5.585728 5.961655 4.818545 2.618319 27 H 4.367780 6.303220 6.873443 5.789526 3.554490 28 H 3.519906 5.301953 5.805850 4.811962 2.702902 26 27 28 26 O 0.000000 27 H 0.972446 0.000000 28 H 2.063419 2.506383 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663168 0.588778 0.421344 2 6 0 0.419713 -0.312971 -0.188635 3 6 0 1.852194 -0.065213 0.348010 4 6 0 2.692609 -1.327677 0.189849 5 8 0 3.382267 -1.616835 1.314984 6 1 0 3.905138 -2.414706 1.131010 7 8 0 2.731438 -2.005563 -0.802491 8 6 0 2.562865 1.128865 -0.277901 9 8 0 3.890074 0.961446 -0.355538 10 1 0 4.266765 1.772667 -0.735325 11 8 0 2.020674 2.145944 -0.640405 12 1 0 1.801071 0.166370 1.417177 13 1 0 0.183385 -1.346653 0.068207 14 1 0 0.407017 -0.242575 -1.277266 15 6 0 -2.086917 0.104046 0.174722 16 6 0 -3.130929 0.885920 0.679723 17 6 0 -4.455254 0.509002 0.502448 18 6 0 -4.764644 -0.661217 -0.187397 19 6 0 -3.737286 -1.443387 -0.697935 20 6 0 -2.407710 -1.063447 -0.516794 21 1 0 -1.631011 -1.690396 -0.935030 22 1 0 -3.964386 -2.352382 -1.242824 23 1 0 -5.798044 -0.956324 -0.326492 24 1 0 -5.249328 1.129656 0.901460 25 1 0 -2.895211 1.805136 1.202042 26 8 0 -0.591781 1.933640 -0.036219 27 1 0 0.333305 2.149166 -0.244582 28 1 0 -0.508923 0.574787 1.514377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0854315 0.2583577 0.2240341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1080.5134735906 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.003488 0.001638 0.001837 Ang= -0.49 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) = -802.798308705 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0037 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 0.000662650 -0.000053011 0.001349840 2 6 0.000787623 0.000766950 -0.000703939 3 6 -0.001203227 -0.000282806 -0.000494957 4 6 0.000753970 -0.000431676 0.001274046 5 8 -0.000825733 -0.000686501 0.000638352 6 1 0.000018133 0.000243991 -0.000386270 7 8 0.000858411 0.000880726 -0.001222224 8 6 -0.000592527 0.000824855 0.001478175 9 8 0.001054773 -0.000792168 -0.000162823 10 1 -0.000114037 0.000248973 0.000320735 11 8 0.002580694 -0.001085490 0.002214137 12 1 0.000255128 0.000154689 0.000103173 13 1 -0.000276375 -0.000471948 -0.000325573 14 1 -0.000032057 -0.000158203 0.000312216 15 6 -0.000609746 -0.000054090 0.000256591 16 6 -0.000523810 0.000140754 0.000045100 17 6 0.000188348 -0.000016553 0.000168705 18 6 0.000257278 -0.000110637 0.000237809 19 6 0.000317044 0.000133452 -0.000375718 20 6 0.000051962 -0.000170986 -0.000776909 21 1 -0.000165387 0.000012369 0.000003932 22 1 0.000071551 0.000012817 -0.000021072 23 1 0.000038798 -0.000023539 0.000079728 24 1 0.000044556 -0.000012468 0.000081603 25 1 -0.000012484 -0.000013550 0.000015777 26 8 -0.002930823 0.001633747 -0.001844439 27 1 -0.000644835 -0.000539113 -0.001850776 28 1 -0.000009878 -0.000150582 -0.000415220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930823 RMS 0.000789022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251234 RMS 0.000442068 Search for a local minimum. Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.32D-03 DEPred=-1.11D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.1725D+00 9.2680D-01 Trust test= 1.19D+00 RLast= 3.09D-01 DXMaxT set to 1.29D+00 ITU= 1 1 -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00243 0.00366 0.00370 0.00395 Eigenvalues --- 0.00585 0.00965 0.01138 0.01386 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.02319 0.03165 0.03633 Eigenvalues --- 0.03820 0.04296 0.04836 0.05158 0.05573 Eigenvalues --- 0.05889 0.06296 0.06864 0.08626 0.09884 Eigenvalues --- 0.14956 0.15786 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16025 0.16057 0.16582 0.18158 Eigenvalues --- 0.19275 0.20394 0.21424 0.22000 0.22012 Eigenvalues --- 0.23579 0.25015 0.25220 0.25717 0.26112 Eigenvalues --- 0.26811 0.27766 0.28318 0.28686 0.28828 Eigenvalues --- 0.32462 0.33939 0.34417 0.34733 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34826 Eigenvalues --- 0.34912 0.35059 0.35816 0.38217 0.38790 Eigenvalues --- 0.39913 0.41213 0.41749 0.41794 0.41847 Eigenvalues --- 0.47347 0.74994 0.97311 RFO step: Lambda=-4.83578108D-04 EMin= 2.31795955D-03 Quartic linear search produced a step of 0.50491. Iteration 1 RMS(Cart)= 0.05086102 RMS(Int)= 0.00083282 Iteration 2 RMS(Cart)= 0.00156112 RMS(Int)= 0.00018934 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00018934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 -0.00024 -0.00071 -0.00000 -0.00076 2.90097 R2 2.88011 0.00040 -0.00278 0.00150 -0.00129 2.87883 R3 2.68788 -0.00009 0.01143 -0.00549 0.00603 2.69391 R4 2.08617 -0.00005 -0.00128 -0.00119 -0.00247 2.08369 R5 2.92839 0.00005 0.00219 0.00168 0.00390 2.93228 R6 2.06172 -0.00032 -0.00117 -0.00110 -0.00227 2.05945 R7 2.06165 0.00023 0.00008 0.00015 0.00022 2.06187 R8 2.88152 0.00027 -0.00329 0.00227 -0.00103 2.88049 R9 2.87998 -0.00025 -0.00002 0.00064 0.00052 2.88050 R10 2.06954 0.00018 0.00014 -0.00026 -0.00012 2.06942 R11 2.55300 -0.00077 -0.00173 -0.00067 -0.00240 2.55060 R12 2.27221 -0.00173 -0.00124 -0.00186 -0.00309 2.26912 R13 1.83589 -0.00034 -0.00196 0.00060 -0.00136 1.83454 R14 2.53219 0.00082 0.00328 0.00138 0.00466 2.53685 R15 2.28323 0.00092 0.00174 -0.00182 -0.00016 2.28307 R16 1.83626 -0.00034 -0.00178 0.00024 -0.00154 1.83472 R17 5.08299 0.00225 0.05601 0.06282 0.11799 5.20097 R18 3.27523 0.00223 0.07542 0.06147 0.13776 3.41298 R19 2.64313 -0.00008 -0.00148 0.00033 -0.00115 2.64198 R20 2.63489 -0.00060 -0.00105 0.00001 -0.00104 2.63385 R21 2.62347 -0.00051 -0.00091 -0.00033 -0.00124 2.62223 R22 2.04696 -0.00002 -0.00016 -0.00004 -0.00020 2.04676 R23 2.63278 -0.00037 -0.00156 -0.00047 -0.00203 2.63074 R24 2.04839 -0.00009 -0.00027 -0.00012 -0.00038 2.04801 R25 2.62387 -0.00054 -0.00061 -0.00076 -0.00137 2.62250 R26 2.04785 -0.00007 -0.00020 -0.00009 -0.00029 2.04756 R27 2.63543 -0.00040 -0.00184 -0.00032 -0.00216 2.63327 R28 2.04820 -0.00007 -0.00029 -0.00005 -0.00035 2.04785 R29 2.04514 -0.00002 -0.00003 -0.00047 -0.00050 2.04464 R30 1.83766 0.00090 -0.01209 0.00410 -0.00708 1.83058 A1 1.99077 0.00047 0.00086 0.00809 0.00917 1.99994 A2 1.97368 0.00064 -0.00374 0.00081 -0.00319 1.97049 A3 1.86224 -0.00016 0.00326 0.00409 0.00720 1.86944 A4 1.87082 -0.00099 -0.00176 -0.00912 -0.01087 1.85995 A5 1.86158 -0.00000 0.00315 -0.00024 0.00275 1.86433 A6 1.90020 0.00001 -0.00139 -0.00400 -0.00521 1.89499 A7 2.00473 0.00050 -0.00515 0.00585 0.00008 2.00481 A8 1.88611 -0.00033 0.00230 -0.00066 0.00194 1.88805 A9 1.92867 0.00000 -0.00349 -0.00163 -0.00505 1.92362 A10 1.84439 0.00009 0.00169 0.00076 0.00251 1.84690 A11 1.92410 -0.00023 0.00297 -0.00231 0.00093 1.92503 A12 1.86870 -0.00006 0.00251 -0.00242 -0.00001 1.86870 A13 1.91898 0.00045 -0.00198 0.00176 -0.00017 1.91881 A14 1.99775 -0.00005 0.00115 0.00093 0.00198 1.99974 A15 1.90577 -0.00002 -0.00097 0.00073 -0.00028 1.90549 A16 1.92739 -0.00035 -0.00328 -0.00139 -0.00452 1.92287 A17 1.87766 -0.00013 0.00286 -0.00104 0.00182 1.87947 A18 1.83075 0.00007 0.00266 -0.00124 0.00132 1.83208 A19 1.95215 0.00058 -0.00032 0.00350 0.00311 1.95526 A20 2.17751 -0.00033 -0.00092 -0.00117 -0.00215 2.17536 A21 2.15337 -0.00026 0.00166 -0.00251 -0.00092 2.15245 A22 1.86796 0.00041 -0.00215 0.00495 0.00280 1.87076 A23 1.96901 0.00082 -0.00545 0.00334 -0.00188 1.96713 A24 2.18158 -0.00029 0.00214 0.00179 0.00342 2.18500 A25 2.13207 -0.00053 0.00330 -0.00533 -0.00179 2.13028 A26 1.87791 0.00044 -0.00177 0.00421 0.00243 1.88034 A27 1.87760 0.00022 -0.00760 -0.00269 -0.00999 1.86760 A28 1.94973 0.00145 0.00279 0.00273 0.00465 1.95438 A29 2.05000 -0.00048 0.00128 -0.00252 -0.00124 2.04876 A30 2.16697 0.00070 -0.00207 0.00419 0.00213 2.16910 A31 2.06622 -0.00023 0.00079 -0.00168 -0.00089 2.06533 A32 2.11083 0.00020 -0.00048 0.00134 0.00086 2.11168 A33 2.07836 -0.00011 0.00106 -0.00079 0.00027 2.07863 A34 2.09388 -0.00009 -0.00056 -0.00056 -0.00112 2.09276 A35 2.09799 -0.00011 -0.00008 -0.00036 -0.00044 2.09755 A36 2.09019 0.00002 -0.00013 -0.00000 -0.00014 2.09005 A37 2.09500 0.00009 0.00021 0.00037 0.00058 2.09558 A38 2.08393 -0.00006 0.00023 -0.00040 -0.00017 2.08376 A39 2.09909 0.00009 -0.00015 0.00067 0.00052 2.09961 A40 2.10016 -0.00004 -0.00008 -0.00027 -0.00035 2.09981 A41 2.09923 0.00016 0.00002 0.00063 0.00065 2.09988 A42 2.09700 -0.00005 -0.00015 -0.00036 -0.00051 2.09649 A43 2.08695 -0.00011 0.00013 -0.00028 -0.00014 2.08680 A44 2.10816 0.00004 -0.00048 0.00048 -0.00000 2.10816 A45 2.10785 0.00015 -0.00070 0.00137 0.00067 2.10852 A46 2.06711 -0.00019 0.00117 -0.00183 -0.00066 2.06645 A47 1.76770 -0.00087 -0.01091 -0.01451 -0.02572 1.74198 A48 1.90311 0.00137 0.01087 -0.00401 0.00693 1.91004 D1 -2.87404 -0.00008 0.02081 0.01940 0.04029 -2.83376 D2 -0.82030 0.00010 0.02140 0.02348 0.04486 -0.77544 D3 1.21908 -0.00016 0.02385 0.01927 0.04317 1.26225 D4 1.26535 0.00037 0.02554 0.02466 0.05031 1.31566 D5 -2.96410 0.00055 0.02614 0.02873 0.05488 -2.90921 D6 -0.92472 0.00028 0.02858 0.02453 0.05320 -0.87152 D7 -0.82325 0.00008 0.02729 0.02642 0.05389 -0.76936 D8 1.23049 0.00026 0.02788 0.03050 0.05846 1.28895 D9 -3.01332 -0.00000 0.03033 0.02629 0.05678 -2.95654 D10 -3.12240 -0.00020 0.00496 -0.04474 -0.03969 3.12110 D11 0.02085 -0.00020 0.00316 -0.04424 -0.04099 -0.02013 D12 -0.92350 0.00020 -0.00069 -0.04506 -0.04587 -0.96937 D13 2.21975 0.00020 -0.00249 -0.04455 -0.04716 2.17259 D14 1.10962 -0.00026 -0.00159 -0.05425 -0.05581 1.05381 D15 -2.03032 -0.00027 -0.00338 -0.05375 -0.05710 -2.08742 D16 -0.46956 0.00011 -0.01371 -0.01509 -0.02826 -0.49782 D17 -0.52213 0.00011 -0.01768 -0.00642 -0.02398 -0.54611 D18 -2.67861 -0.00020 -0.01082 -0.01919 -0.02967 -2.70828 D19 -2.73118 -0.00020 -0.01480 -0.01052 -0.02539 -2.75657 D20 1.59711 0.00031 -0.01289 -0.01215 -0.02472 1.57239 D21 1.54453 0.00031 -0.01686 -0.00348 -0.02043 1.52410 D22 2.70436 0.00002 -0.01374 -0.00243 -0.01606 2.68830 D23 -1.39772 -0.00012 -0.01887 -0.00215 -0.02073 -1.41845 D24 0.64811 -0.00008 -0.01547 -0.00263 -0.01800 0.63011 D25 0.62715 0.00009 -0.01480 -0.00551 -0.02025 0.60690 D26 2.80826 -0.00005 -0.01993 -0.00523 -0.02491 2.78334 D27 -1.42910 -0.00001 -0.01653 -0.00571 -0.02219 -1.45129 D28 -1.38639 0.00023 -0.02006 -0.00197 -0.02206 -1.40845 D29 0.79472 0.00009 -0.02519 -0.00169 -0.02672 0.76800 D30 2.84055 0.00013 -0.02179 -0.00216 -0.02400 2.81655 D31 -2.32769 0.00018 0.01533 0.03609 0.05146 -2.27623 D32 0.79528 -0.00014 0.02926 0.02524 0.05452 0.84981 D33 1.73452 0.00016 0.01778 0.03460 0.05234 1.78687 D34 -1.42569 -0.00016 0.03171 0.02374 0.05541 -1.37028 D35 -0.25410 0.00033 0.01474 0.03735 0.05210 -0.20200 D36 2.86888 0.00001 0.02866 0.02649 0.05516 2.92404 D37 -2.59090 -0.00018 -0.00357 -0.02498 -0.02873 -2.61963 D38 0.58510 -0.00006 -0.00311 -0.01808 -0.02129 0.56381 D39 -0.41423 0.00011 -0.00803 -0.02303 -0.03110 -0.44533 D40 2.76176 0.00022 -0.00757 -0.01613 -0.02366 2.73811 D41 1.60397 -0.00017 -0.00480 -0.02558 -0.03040 1.57357 D42 -1.50322 -0.00006 -0.00433 -0.01868 -0.02296 -1.52618 D43 -3.11872 -0.00033 0.01107 -0.06879 -0.05769 3.10677 D44 0.04118 -0.00002 -0.00255 -0.05812 -0.06069 -0.01951 D45 -3.10920 -0.00001 0.00242 -0.02174 -0.01929 -3.12849 D46 -0.00090 -0.00012 0.00195 -0.02826 -0.02634 -0.02724 D47 0.04367 -0.00015 0.00664 0.00864 0.01511 0.05878 D48 0.08264 0.00000 0.00921 0.00325 0.01224 0.09488 D49 -3.06047 -0.00005 0.00731 0.01598 0.02319 -3.03727 D50 -3.02149 0.00010 0.00988 0.01059 0.02033 -3.00116 D51 -0.11226 0.00002 0.00200 0.00781 0.00975 -0.10251 D52 -3.13619 0.00000 -0.00136 0.00155 0.00020 -3.13599 D53 0.02210 0.00001 -0.00228 0.00185 -0.00043 0.02167 D54 0.00385 0.00001 0.00032 0.00109 0.00141 0.00526 D55 -3.12105 0.00001 -0.00060 0.00138 0.00078 -3.12027 D56 3.13769 -0.00003 0.00185 -0.00361 -0.00176 3.13593 D57 -0.01577 0.00000 0.00014 -0.00119 -0.00105 -0.01682 D58 -0.00224 -0.00004 0.00004 -0.00310 -0.00306 -0.00530 D59 3.12749 -0.00000 -0.00167 -0.00068 -0.00235 3.12514 D60 -0.00128 0.00000 -0.00015 0.00023 0.00008 -0.00120 D61 -3.14104 0.00000 -0.00023 0.00023 0.00000 -3.14104 D62 3.12348 0.00000 0.00080 -0.00007 0.00073 3.12420 D63 -0.01629 -0.00000 0.00072 -0.00006 0.00065 -0.01564 D64 -0.00296 0.00001 -0.00039 0.00043 0.00004 -0.00292 D65 -3.14144 -0.00000 -0.00015 -0.00018 -0.00033 3.14142 D66 3.13679 0.00001 -0.00031 0.00043 0.00012 3.13691 D67 -0.00168 -0.00000 -0.00007 -0.00019 -0.00026 -0.00194 D68 0.00456 -0.00003 0.00075 -0.00243 -0.00168 0.00289 D69 -3.13382 -0.00001 0.00055 -0.00055 -0.00000 -3.13382 D70 -3.14015 -0.00002 0.00051 -0.00182 -0.00130 -3.14146 D71 0.00465 -0.00000 0.00031 0.00006 0.00037 0.00503 D72 -0.00196 0.00005 -0.00058 0.00382 0.00324 0.00128 D73 -3.13195 0.00001 0.00110 0.00143 0.00254 -3.12942 D74 3.13644 0.00003 -0.00038 0.00195 0.00157 3.13801 D75 0.00644 -0.00001 0.00131 -0.00044 0.00087 0.00731 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.198613 0.001800 NO RMS Displacement 0.050977 0.001200 NO Predicted change in Energy=-3.761331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107490 -0.282121 0.002559 2 6 0 0.064182 -0.519079 1.509544 3 6 0 1.504848 -0.303331 2.044055 4 6 0 1.460740 0.070502 3.521135 5 8 0 2.204898 1.164230 3.788960 6 1 0 2.101701 1.356820 4.734848 7 8 0 0.829703 -0.518638 4.355731 8 6 0 2.444469 -1.484062 1.828497 9 8 0 3.389432 -1.574389 2.777731 10 1 0 3.950446 -2.337666 2.564881 11 8 0 2.400345 -2.247242 0.892960 12 1 0 1.968034 0.529077 1.503891 13 1 0 -0.560234 0.199544 2.040000 14 1 0 -0.294024 -1.514134 1.777956 15 6 0 -1.548633 -0.077208 -0.446765 16 6 0 -1.769940 0.168643 -1.805146 17 6 0 -3.052220 0.372673 -2.294674 18 6 0 -4.144815 0.333581 -1.432855 19 6 0 -3.939000 0.085570 -0.083030 20 6 0 -2.650300 -0.119037 0.405990 21 1 0 -2.526576 -0.321288 1.461671 22 1 0 -4.781660 0.045374 0.597161 23 1 0 -5.146886 0.492795 -1.813014 24 1 0 -3.200744 0.561150 -3.351533 25 1 0 -0.924654 0.183974 -2.482171 26 8 0 0.418077 -1.344523 -0.789454 27 1 0 1.174219 -1.742923 -0.333488 28 1 0 0.438419 0.643477 -0.244576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535129 0.000000 3 C 2.601497 1.551698 0.000000 4 C 3.868342 2.518826 1.524291 0.000000 5 O 4.666466 3.551329 2.385058 1.349720 0.000000 6 H 5.473684 4.251244 3.217562 1.881102 0.970796 7 O 4.459190 2.947339 2.417855 1.200768 2.245982 8 C 3.360239 2.588183 1.524296 2.499883 3.303674 9 O 4.647580 3.712043 2.388624 2.641622 3.150514 10 H 5.220881 4.418602 3.223465 3.593373 4.099827 11 O 3.308134 2.970586 2.430170 3.627961 4.479193 12 H 2.686976 2.173320 1.095091 2.130004 2.383499 13 H 2.141995 1.089816 2.125433 2.508934 3.411076 14 H 2.169029 1.091096 2.184672 2.937506 4.178802 15 C 1.523409 2.573628 3.947031 4.982206 5.794095 16 C 2.496944 3.850212 5.075761 6.230265 6.934304 17 C 3.791763 4.997925 6.328382 7.367615 8.079261 18 C 4.328914 5.205804 6.664327 7.485551 8.262941 19 C 3.850064 4.350558 5.857577 6.492105 7.341887 20 C 2.579774 2.957410 4.470176 5.161464 6.055099 21 H 2.825335 2.598738 4.073312 4.504840 5.478128 22 H 4.723205 4.963188 6.460284 6.893317 7.762179 23 H 5.412238 6.262468 7.730224 8.502482 9.267237 24 H 4.639964 5.954553 7.211262 8.318879 8.976153 25 H 2.656857 4.172034 5.160104 6.460857 7.076870 26 O 1.425554 2.468195 3.208415 4.655172 5.518012 27 H 1.972219 2.475226 2.799009 4.269511 5.148633 28 H 1.102643 2.137410 2.696581 3.943859 4.434078 6 7 8 9 10 6 H 0.000000 7 O 2.297619 0.000000 8 C 4.078600 3.150622 0.000000 9 O 3.752405 3.186989 1.342445 0.000000 10 H 4.666459 4.031754 1.881187 0.970893 0.000000 11 O 5.276227 4.176814 1.208148 2.232350 2.281734 12 H 3.337980 3.244456 2.094061 2.840354 3.643332 13 H 3.960731 2.794695 3.450725 4.392146 5.201843 14 H 4.767083 2.983068 2.739125 3.817202 4.394654 15 C 6.498499 5.377295 4.806341 6.084686 6.664799 16 C 7.692392 6.722121 5.804830 7.117587 7.622437 17 C 8.771866 7.751880 7.117696 8.427053 8.944190 18 C 8.837790 7.679833 7.573566 8.839358 9.415450 19 C 7.830587 6.542797 6.845901 8.040232 8.667575 20 C 6.595353 5.279257 5.462920 6.649930 7.290608 21 H 5.911910 4.436117 5.118388 6.188814 6.872748 22 H 8.137629 6.777341 7.488144 8.610764 9.262854 23 H 9.806276 8.648470 8.648540 9.910445 10.485176 24 H 9.702504 8.764266 7.929946 9.249801 9.723508 25 H 7.913265 7.094247 5.719720 7.026361 7.456407 26 O 6.375716 5.227279 3.313519 4.648290 4.971471 27 H 6.013042 4.858636 2.520858 3.822991 4.057302 28 H 5.298116 4.760928 3.584451 4.770927 5.395794 11 12 13 14 15 11 O 0.000000 12 H 2.875427 0.000000 13 H 4.008428 2.605407 0.000000 14 H 2.929214 3.060512 1.753917 0.000000 15 C 4.700887 4.066889 2.690264 2.930560 0.000000 16 C 5.523365 5.005207 4.031066 4.224771 1.398078 17 C 6.837794 6.297341 5.002935 5.268207 2.424446 18 C 7.410073 6.784513 4.992785 5.343402 2.807362 19 C 6.825091 6.132542 3.992030 4.394106 2.423356 20 C 5.502310 4.791080 2.672051 3.062780 1.393775 21 H 5.320459 4.574541 2.114765 2.550922 2.158258 22 H 7.544851 6.827481 4.463853 4.895428 3.399598 23 H 8.472945 7.850176 5.997423 6.361847 3.890883 24 H 7.568024 7.091716 6.014290 6.250399 3.402154 25 H 5.325218 4.937148 4.536858 4.629250 2.144865 26 O 2.752237 3.342481 3.368538 2.669729 2.364629 27 H 1.806073 3.027885 3.523486 2.581914 3.193956 28 H 3.674153 2.325929 2.532522 3.046702 2.123356 16 17 18 19 20 16 C 0.000000 17 C 1.387626 0.000000 18 C 2.409530 1.392130 0.000000 19 C 2.770813 2.400037 1.387767 0.000000 20 C 2.397272 2.774329 2.412423 1.393468 0.000000 21 H 3.388898 3.855906 3.380212 2.132270 1.081978 22 H 3.854443 3.385380 2.146997 1.083674 2.146223 23 H 3.392477 2.152685 1.083521 2.148876 3.395771 24 H 2.143029 1.083759 2.150438 3.384422 3.858059 25 H 1.083100 2.144131 3.390115 3.853809 3.378038 26 O 2.847582 4.154204 4.904078 4.639862 3.513664 27 H 3.806302 5.117106 5.814860 5.436094 4.220281 28 H 2.745487 4.057191 4.744900 4.415784 3.247283 21 22 23 24 25 21 H 0.000000 22 H 2.442790 0.000000 23 H 4.272274 2.478410 0.000000 24 H 4.939650 4.284566 2.481770 0.000000 25 H 4.286647 4.937407 4.286069 2.465489 0.000000 26 O 3.845199 5.558037 5.949136 4.826148 2.646606 27 H 4.351957 6.287814 6.866134 5.792896 3.568619 28 H 3.554328 5.321228 5.803304 4.785757 2.660065 26 27 28 26 O 0.000000 27 H 0.968699 0.000000 28 H 2.061419 2.498842 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663880 0.600011 0.390043 2 6 0 0.424355 -0.290493 -0.225886 3 6 0 1.850382 -0.066390 0.343318 4 6 0 2.678815 -1.336054 0.184840 5 8 0 3.292669 -1.686792 1.334584 6 1 0 3.770336 -2.514508 1.163805 7 8 0 2.770126 -1.969018 -0.831457 8 6 0 2.592080 1.123300 -0.255014 9 8 0 3.923049 0.948972 -0.271997 10 1 0 4.321169 1.748180 -0.653313 11 8 0 2.074237 2.144935 -0.639362 12 1 0 1.779958 0.153452 1.413801 13 1 0 0.177300 -1.329301 -0.007846 14 1 0 0.429145 -0.183563 -1.311719 15 6 0 -2.088323 0.111742 0.159109 16 6 0 -3.125019 0.865912 0.716881 17 6 0 -4.450177 0.485908 0.558583 18 6 0 -4.767949 -0.660173 -0.164981 19 6 0 -3.748333 -1.414800 -0.727847 20 6 0 -2.418411 -1.030967 -0.567437 21 1 0 -1.649030 -1.635632 -1.029076 22 1 0 -3.982676 -2.305097 -1.299516 23 1 0 -5.802030 -0.958759 -0.289643 24 1 0 -5.237971 1.085752 0.999153 25 1 0 -2.883705 1.767182 1.266959 26 8 0 -0.613445 1.944276 -0.081775 27 1 0 0.304090 2.181155 -0.282762 28 1 0 -0.500905 0.604176 1.480568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0795622 0.2574764 0.2238019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1079.3334166721 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.02D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.006637 0.001586 0.001992 Ang= -0.81 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) = -802.798732692 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0037 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 0.001648961 -0.002020205 -0.000169858 2 6 0.001145742 0.000501876 -0.000631618 3 6 -0.000654702 -0.000655663 -0.000662100 4 6 0.001901579 -0.000370269 0.000038803 5 8 -0.001286341 0.001350224 -0.000733313 6 1 0.000834204 -0.000633994 0.000496429 7 8 -0.001640615 -0.000213753 0.000680853 8 6 0.000911870 -0.000210268 0.000114819 9 8 -0.000707374 0.000065385 0.000153586 10 1 0.000288797 0.000105262 -0.000404252 11 8 0.000202874 0.000034882 0.001513456 12 1 0.000158837 0.000067621 0.000153098 13 1 -0.000595252 0.000212679 0.000084960 14 1 0.000008419 0.000027129 0.000546637 15 6 -0.000577891 0.000603930 0.000930065 16 6 0.000034376 0.000242496 -0.000180377 17 6 0.000283570 -0.000072316 -0.000466216 18 6 -0.000388930 0.000058216 0.000125997 19 6 -0.000460811 -0.000154128 -0.000033600 20 6 0.000639969 -0.000208321 -0.000200650 21 1 0.000118267 0.000025314 0.000331037 22 1 -0.000027485 0.000001511 0.000079063 23 1 -0.000044846 0.000034006 0.000012222 24 1 0.000009901 0.000011373 -0.000046840 25 1 0.000159435 0.000077258 -0.000067457 26 8 -0.003533645 0.001427255 -0.002318163 27 1 0.001764753 -0.000735358 0.000665252 28 1 -0.000193661 0.000427856 -0.000011834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533645 RMS 0.000804907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004652 RMS 0.000372230 Search for a local minimum. Step number 13 out of a maximum of 163 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 12 13 DE= -4.24D-04 DEPred=-3.76D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.1725D+00 9.9920D-01 Trust test= 1.13D+00 RLast= 3.33D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00149 0.00244 0.00332 0.00370 0.00494 Eigenvalues --- 0.00747 0.00928 0.01141 0.01393 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01777 0.02147 0.03045 0.03629 Eigenvalues --- 0.03819 0.04299 0.04821 0.05126 0.05530 Eigenvalues --- 0.06003 0.06315 0.06923 0.08628 0.09853 Eigenvalues --- 0.14942 0.15745 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16034 0.16077 0.16629 0.18082 Eigenvalues --- 0.19542 0.20425 0.21429 0.22002 0.22016 Eigenvalues --- 0.23600 0.25015 0.25221 0.25932 0.26127 Eigenvalues --- 0.26818 0.27764 0.28361 0.28705 0.28823 Eigenvalues --- 0.32609 0.33937 0.34204 0.34776 0.34810 Eigenvalues --- 0.34813 0.34813 0.34815 0.34823 0.34844 Eigenvalues --- 0.34946 0.35044 0.35877 0.38213 0.38816 Eigenvalues --- 0.39913 0.41294 0.41729 0.41796 0.41861 Eigenvalues --- 0.47480 0.75049 0.99270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-7.99350119D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.92620 -0.92620 Iteration 1 RMS(Cart)= 0.07746107 RMS(Int)= 0.00284194 Iteration 2 RMS(Cart)= 0.00506965 RMS(Int)= 0.00032927 Iteration 3 RMS(Cart)= 0.00003966 RMS(Int)= 0.00032775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90097 -0.00024 -0.00070 -0.00076 -0.00161 2.89937 R2 2.87883 0.00018 -0.00119 0.00017 -0.00102 2.87781 R3 2.69391 -0.00047 0.00559 -0.00072 0.00507 2.69897 R4 2.08369 0.00027 -0.00229 0.00002 -0.00227 2.08143 R5 2.93228 -0.00087 0.00361 -0.00185 0.00199 2.93427 R6 2.05945 0.00052 -0.00210 0.00094 -0.00116 2.05830 R7 2.06187 0.00011 0.00021 0.00023 0.00043 2.06231 R8 2.88049 0.00051 -0.00095 0.00135 0.00039 2.88088 R9 2.88050 -0.00038 0.00048 -0.00049 -0.00019 2.88031 R10 2.06942 0.00004 -0.00011 -0.00019 -0.00030 2.06912 R11 2.55060 0.00028 -0.00222 -0.00024 -0.00246 2.54814 R12 2.26912 0.00144 -0.00286 0.00051 -0.00236 2.26677 R13 1.83454 0.00027 -0.00126 0.00009 -0.00116 1.83338 R14 2.53685 -0.00048 0.00432 -0.00012 0.00420 2.54105 R15 2.28307 -0.00026 -0.00015 -0.00030 -0.00068 2.28239 R16 1.83472 0.00017 -0.00142 -0.00030 -0.00173 1.83300 R17 5.20097 0.00159 0.10928 0.05105 0.15912 5.36010 R18 3.41298 0.00009 0.12759 0.05126 0.18006 3.59305 R19 2.64198 0.00037 -0.00106 0.00050 -0.00056 2.64142 R20 2.63385 -0.00028 -0.00096 -0.00071 -0.00168 2.63218 R21 2.62223 0.00016 -0.00115 0.00014 -0.00101 2.62122 R22 2.04676 0.00017 -0.00019 0.00046 0.00027 2.04704 R23 2.63074 0.00061 -0.00188 0.00091 -0.00097 2.62978 R24 2.04801 0.00005 -0.00036 0.00005 -0.00031 2.04770 R25 2.62250 0.00029 -0.00127 0.00041 -0.00086 2.62164 R26 2.04756 0.00004 -0.00027 0.00005 -0.00022 2.04733 R27 2.63327 0.00052 -0.00200 0.00068 -0.00132 2.63195 R28 2.04785 0.00007 -0.00032 0.00013 -0.00019 2.04765 R29 2.04464 0.00033 -0.00046 0.00073 0.00027 2.04491 R30 1.83058 0.00200 -0.00656 0.00462 -0.00066 1.82991 A1 1.99994 -0.00079 0.00850 -0.00396 0.00515 2.00509 A2 1.97049 0.00073 -0.00296 0.00299 -0.00054 1.96995 A3 1.86944 -0.00012 0.00667 0.00108 0.00746 1.87690 A4 1.85995 0.00009 -0.01007 -0.00051 -0.01068 1.84927 A5 1.86433 0.00006 0.00254 -0.00275 -0.00045 1.86388 A6 1.89499 0.00005 -0.00483 0.00321 -0.00121 1.89378 A7 2.00481 0.00042 0.00008 0.00504 0.00418 2.00900 A8 1.88805 -0.00027 0.00179 -0.00201 0.00036 1.88842 A9 1.92362 0.00017 -0.00468 0.00094 -0.00380 1.91982 A10 1.84690 0.00001 0.00233 0.00084 0.00308 1.84998 A11 1.92503 -0.00029 0.00086 -0.00263 -0.00115 1.92388 A12 1.86870 -0.00007 -0.00001 -0.00272 -0.00286 1.86584 A13 1.91881 -0.00030 -0.00016 -0.00330 -0.00357 1.91524 A14 1.99974 0.00004 0.00184 0.00177 0.00364 2.00338 A15 1.90549 0.00014 -0.00026 0.00197 0.00171 1.90720 A16 1.92287 0.00028 -0.00418 -0.00069 -0.00454 1.91833 A17 1.87947 0.00001 0.00168 0.00001 0.00174 1.88121 A18 1.83208 -0.00017 0.00123 0.00041 0.00130 1.83338 A19 1.95526 -0.00006 0.00288 0.00043 0.00331 1.95858 A20 2.17536 -0.00018 -0.00199 -0.00106 -0.00305 2.17230 A21 2.15245 0.00024 -0.00085 0.00050 -0.00035 2.15210 A22 1.87076 -0.00007 0.00259 -0.00006 0.00253 1.87330 A23 1.96713 0.00003 -0.00174 -0.00244 -0.00371 1.96341 A24 2.18500 -0.00026 0.00317 0.00242 0.00459 2.18959 A25 2.13028 0.00023 -0.00166 0.00003 -0.00115 2.12913 A26 1.88034 -0.00027 0.00225 -0.00115 0.00110 1.88144 A27 1.86760 0.00033 -0.00925 -0.00124 -0.01036 1.85724 A28 1.95438 0.00082 0.00430 0.00471 0.00756 1.96194 A29 2.04876 -0.00002 -0.00114 -0.00048 -0.00163 2.04713 A30 2.16910 -0.00019 0.00197 0.00009 0.00205 2.17115 A31 2.06533 0.00020 -0.00082 0.00039 -0.00044 2.06488 A32 2.11168 -0.00003 0.00079 0.00011 0.00091 2.11259 A33 2.07863 -0.00002 0.00025 -0.00005 0.00020 2.07883 A34 2.09276 0.00005 -0.00104 -0.00006 -0.00110 2.09166 A35 2.09755 -0.00010 -0.00041 -0.00043 -0.00084 2.09671 A36 2.09005 0.00003 -0.00013 0.00003 -0.00010 2.08995 A37 2.09558 0.00007 0.00054 0.00040 0.00094 2.09652 A38 2.08376 -0.00001 -0.00016 0.00010 -0.00006 2.08370 A39 2.09961 0.00003 0.00049 0.00020 0.00069 2.10030 A40 2.09981 -0.00002 -0.00032 -0.00030 -0.00063 2.09918 A41 2.09988 -0.00005 0.00060 -0.00004 0.00056 2.10044 A42 2.09649 0.00007 -0.00047 0.00018 -0.00030 2.09620 A43 2.08680 -0.00002 -0.00013 -0.00013 -0.00026 2.08654 A44 2.10816 -0.00002 -0.00000 -0.00013 -0.00013 2.10802 A45 2.10852 -0.00006 0.00062 -0.00024 0.00038 2.10891 A46 2.06645 0.00008 -0.00061 0.00036 -0.00025 2.06620 A47 1.74198 -0.00097 -0.02382 -0.01596 -0.04006 1.70193 A48 1.91004 -0.00017 0.00642 -0.00376 0.00267 1.91270 D1 -2.83376 0.00032 0.03731 0.02253 0.06010 -2.77366 D2 -0.77544 0.00040 0.04155 0.02529 0.06686 -0.70858 D3 1.26225 0.00025 0.03999 0.02138 0.06154 1.32380 D4 1.31566 0.00025 0.04660 0.02393 0.07094 1.38660 D5 -2.90921 0.00032 0.05083 0.02669 0.07770 -2.83151 D6 -0.87152 0.00017 0.04928 0.02278 0.07238 -0.79913 D7 -0.76936 -0.00016 0.04991 0.01748 0.06782 -0.70154 D8 1.28895 -0.00008 0.05415 0.02024 0.07458 1.36353 D9 -2.95654 -0.00023 0.05259 0.01632 0.06927 -2.88727 D10 3.12110 -0.00047 -0.03676 -0.06130 -0.09790 3.02320 D11 -0.02013 -0.00054 -0.03796 -0.06777 -0.10556 -0.12570 D12 -0.96937 -0.00001 -0.04248 -0.06056 -0.10333 -1.07270 D13 2.17259 -0.00008 -0.04368 -0.06703 -0.11099 2.06159 D14 1.05381 0.00011 -0.05169 -0.05843 -0.11001 0.94381 D15 -2.08742 0.00004 -0.05289 -0.06490 -0.11767 -2.20509 D16 -0.49782 0.00013 -0.02618 -0.01602 -0.04104 -0.53886 D17 -0.54611 -0.00037 -0.02221 -0.00948 -0.03135 -0.57745 D18 -2.70828 0.00058 -0.02748 -0.01260 -0.03933 -2.74761 D19 -2.75657 0.00009 -0.02351 -0.00606 -0.02964 -2.78620 D20 1.57239 0.00045 -0.02289 -0.01071 -0.03287 1.53952 D21 1.52410 -0.00005 -0.01892 -0.00417 -0.02318 1.50092 D22 2.68830 -0.00011 -0.01487 0.00625 -0.00831 2.67999 D23 -1.41845 0.00005 -0.01920 0.00401 -0.01450 -1.43295 D24 0.63011 -0.00004 -0.01667 0.00700 -0.00934 0.62077 D25 0.60690 -0.00003 -0.01875 0.00524 -0.01337 0.59353 D26 2.78334 0.00014 -0.02308 0.00300 -0.01957 2.76378 D27 -1.45129 0.00005 -0.02055 0.00599 -0.01441 -1.46570 D28 -1.40845 0.00020 -0.02043 0.00927 -0.01113 -1.41958 D29 0.76800 0.00037 -0.02475 0.00703 -0.01733 0.75067 D30 2.81655 0.00028 -0.02223 0.01002 -0.01217 2.80438 D31 -2.27623 0.00030 0.04766 0.02162 0.06937 -2.20686 D32 0.84981 -0.00023 0.05050 0.01299 0.06358 0.91339 D33 1.78687 0.00026 0.04848 0.02227 0.07060 1.85747 D34 -1.37028 -0.00027 0.05132 0.01364 0.06481 -1.30547 D35 -0.20200 0.00031 0.04825 0.02213 0.07044 -0.13156 D36 2.92404 -0.00022 0.05109 0.01351 0.06465 2.98869 D37 -2.61963 0.00002 -0.02661 -0.02215 -0.04886 -2.66848 D38 0.56381 0.00003 -0.01972 -0.02244 -0.04207 0.52174 D39 -0.44533 -0.00012 -0.02880 -0.02577 -0.05454 -0.49987 D40 2.73811 -0.00011 -0.02191 -0.02607 -0.04775 2.69036 D41 1.57357 -0.00007 -0.02816 -0.02587 -0.05397 1.51961 D42 -1.52618 -0.00006 -0.02127 -0.02616 -0.04717 -1.57335 D43 3.10677 0.00072 -0.05343 0.22912 0.17568 -3.00074 D44 -0.01951 0.00125 -0.05621 0.23763 0.18142 0.16191 D45 -3.12849 0.00041 -0.01786 0.09566 0.07788 -3.05061 D46 -0.02724 0.00038 -0.02440 0.09601 0.07152 0.04428 D47 0.05878 -0.00016 0.01399 0.01168 0.02527 0.08404 D48 0.09488 0.00021 0.01134 0.00776 0.01900 0.11388 D49 -3.03727 -0.00014 0.02148 0.01141 0.03270 -3.00457 D50 -3.00116 0.00023 0.01883 0.00749 0.02643 -2.97473 D51 -0.10251 0.00008 0.00903 0.00780 0.01671 -0.08580 D52 -3.13599 -0.00011 0.00018 -0.00751 -0.00732 3.13988 D53 0.02167 -0.00010 -0.00040 -0.00749 -0.00788 0.01379 D54 0.00526 -0.00005 0.00131 -0.00144 -0.00014 0.00513 D55 -3.12027 -0.00004 0.00073 -0.00142 -0.00070 -3.12096 D56 3.13593 0.00013 -0.00163 0.00842 0.00680 -3.14046 D57 -0.01682 0.00011 -0.00097 0.00721 0.00625 -0.01057 D58 -0.00530 0.00006 -0.00283 0.00189 -0.00094 -0.00624 D59 3.12514 0.00004 -0.00218 0.00069 -0.00149 3.12365 D60 -0.00120 0.00002 0.00007 0.00095 0.00102 -0.00018 D61 -3.14104 0.00000 0.00000 -0.00009 -0.00008 -3.14112 D62 3.12420 0.00001 0.00067 0.00092 0.00160 3.12580 D63 -0.01564 -0.00001 0.00060 -0.00011 0.00049 -0.01515 D64 -0.00292 -0.00001 0.00004 -0.00086 -0.00082 -0.00375 D65 3.14142 -0.00002 -0.00031 -0.00131 -0.00162 3.13980 D66 3.13691 0.00001 0.00011 0.00018 0.00029 3.13720 D67 -0.00194 -0.00000 -0.00024 -0.00027 -0.00051 -0.00244 D68 0.00289 0.00002 -0.00155 0.00131 -0.00025 0.00264 D69 -3.13382 -0.00002 -0.00000 -0.00054 -0.00054 -3.13436 D70 -3.14146 0.00004 -0.00121 0.00176 0.00055 -3.14091 D71 0.00503 -0.00000 0.00035 -0.00009 0.00025 0.00528 D72 0.00128 -0.00005 0.00300 -0.00186 0.00114 0.00243 D73 -3.12942 -0.00003 0.00235 -0.00068 0.00168 -3.12774 D74 3.13801 -0.00001 0.00145 -0.00002 0.00144 3.13945 D75 0.00731 0.00001 0.00081 0.00117 0.00197 0.00929 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.323188 0.001800 NO RMS Displacement 0.078100 0.001200 NO Predicted change in Energy=-5.096480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119285 -0.358380 -0.001540 2 6 0 0.062981 -0.558161 1.508717 3 6 0 1.501679 -0.309591 2.037296 4 6 0 1.446893 0.106862 3.502786 5 8 0 2.103104 1.262867 3.729226 6 1 0 2.135195 1.393580 4.690025 7 8 0 0.870468 -0.502233 4.360450 8 6 0 2.456939 -1.485028 1.867024 9 8 0 3.435427 -1.490559 2.789336 10 1 0 4.046005 -2.211485 2.569517 11 8 0 2.404502 -2.308301 0.984852 12 1 0 1.957237 0.510889 1.473247 13 1 0 -0.574653 0.157579 2.025926 14 1 0 -0.278345 -1.553738 1.797359 15 6 0 -1.553425 -0.103182 -0.445665 16 6 0 -1.759201 0.229722 -1.787537 17 6 0 -3.033825 0.476163 -2.276022 18 6 0 -4.134658 0.394216 -1.428644 19 6 0 -3.944320 0.060101 -0.095686 20 6 0 -2.663381 -0.188088 0.391550 21 1 0 -2.552803 -0.458880 1.433391 22 1 0 -4.793922 -0.013563 0.572804 23 1 0 -5.131523 0.587658 -1.806268 24 1 0 -3.169220 0.732174 -3.320202 25 1 0 -0.907164 0.280422 -2.454532 26 8 0 0.336446 -1.474034 -0.768014 27 1 0 1.094841 -1.883287 -0.326376 28 1 0 0.466350 0.528047 -0.292156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534279 0.000000 3 C 2.605141 1.552751 0.000000 4 C 3.866480 2.516700 1.524499 0.000000 5 O 4.635307 3.522627 2.386831 1.348420 0.000000 6 H 5.492070 4.268968 3.215448 1.881207 0.970181 7 O 4.475183 2.964379 2.415074 1.199521 2.243528 8 C 3.376063 2.592006 1.524193 2.496002 3.338251 9 O 4.659056 3.725956 2.387390 2.648591 3.199974 10 H 5.233926 4.441087 3.220878 3.605705 4.146193 11 O 3.338363 2.969873 2.432605 3.618013 4.513941 12 H 2.691202 2.175392 1.094930 2.131365 2.382475 13 H 2.141072 1.089204 2.128270 2.504064 3.360547 14 H 2.165692 1.091325 2.184938 2.939816 4.163733 15 C 1.522869 2.576700 3.942254 4.963496 5.715418 16 C 2.494989 3.847908 5.055052 6.187217 6.813183 17 C 3.790023 4.998429 6.308164 7.321738 7.941659 18 C 4.327383 5.211074 6.654050 7.453542 8.140507 19 C 3.849010 4.360599 5.860477 6.482003 7.255890 20 C 2.579911 2.969523 4.480064 5.163442 5.997060 21 H 2.826860 2.618751 4.101929 4.538726 5.469255 22 H 4.722393 4.976145 6.470468 6.895438 7.691634 23 H 5.410597 6.267767 7.718641 8.467158 9.134409 24 H 4.637340 5.952357 7.183687 8.261518 8.818926 25 H 2.654428 4.165543 5.131000 6.407913 6.947357 26 O 1.428236 2.469233 3.253224 4.687437 5.553096 27 H 1.976099 2.487622 2.868620 4.329794 5.230945 28 H 1.101444 2.141425 2.683262 3.942138 4.403457 6 7 8 9 10 6 H 0.000000 7 O 2.302664 0.000000 8 C 4.044656 3.114474 0.000000 9 O 3.690729 3.166103 1.344668 0.000000 10 H 4.598288 4.026540 1.883181 0.969980 0.000000 11 O 5.244498 4.124294 1.207790 2.233310 2.283652 12 H 3.340431 3.247064 2.094862 2.814771 3.602233 13 H 3.996048 2.823779 3.451660 4.402261 5.220961 14 H 4.783239 2.999145 2.737033 3.844491 4.441718 15 C 6.497809 5.397522 4.831257 6.105629 6.699991 16 C 7.647202 6.726712 5.837124 7.133814 7.657926 17 C 8.722743 7.761671 7.152593 8.448496 8.990367 18 C 8.817477 7.705097 7.605402 8.868480 9.470914 19 C 7.851223 6.584493 6.871373 8.073944 8.724030 20 C 6.633619 5.323433 5.484227 6.681413 7.338497 21 H 6.001217 4.504258 5.132108 6.225902 6.921465 22 H 8.181945 6.831571 7.511004 8.649666 9.325343 23 H 9.780415 8.674109 8.681811 9.941389 10.545602 24 H 9.630058 8.765572 7.967243 9.267598 9.767978 25 H 7.844729 7.086360 5.754115 7.035100 7.482282 26 O 6.422531 5.246973 3.382313 4.717913 5.044183 27 H 6.081487 4.891216 2.612455 3.916662 4.147683 28 H 5.325066 4.782420 3.560474 4.731362 5.339301 11 12 13 14 15 11 O 0.000000 12 H 2.895929 0.000000 13 H 4.004967 2.615482 0.000000 14 H 2.902964 3.060320 1.751755 0.000000 15 C 4.751223 4.047722 2.671095 2.959916 0.000000 16 C 5.609289 4.952138 3.993852 4.269092 1.397780 17 C 6.925456 6.242510 4.965459 5.320302 2.424342 18 C 7.475906 6.748760 4.966255 5.391917 2.806495 19 C 6.861809 6.123164 3.983139 4.430290 2.421885 20 C 5.525464 4.796743 2.674594 3.087021 1.392889 21 H 5.310030 4.613296 2.155040 2.550363 2.157806 22 H 7.566565 6.831104 4.465768 4.925658 3.397959 23 H 8.542166 7.810994 5.969568 6.412881 3.889895 24 H 7.671007 7.021871 5.970177 6.306503 3.401702 25 H 5.431204 4.866760 4.494458 4.673129 2.144843 26 O 2.836441 3.404429 3.361304 2.639216 2.356853 27 H 1.901359 3.116801 3.533507 2.550391 3.193168 28 H 3.664976 2.310776 2.567964 3.042117 2.121676 16 17 18 19 20 16 C 0.000000 17 C 1.387090 0.000000 18 C 2.408041 1.391618 0.000000 19 C 2.768732 2.399162 1.387313 0.000000 20 C 2.395939 2.773878 2.411812 1.392768 0.000000 21 H 3.387972 3.855572 3.379538 2.131604 1.082122 22 H 3.852262 3.384314 2.146323 1.083571 2.145347 23 H 3.391316 2.152542 1.083402 2.147990 3.394688 24 H 2.142352 1.083598 2.150414 3.383780 3.857441 25 H 1.083245 2.143098 3.388527 3.851885 3.376978 26 O 2.886857 4.175654 4.890558 4.596798 3.463698 27 H 3.839968 5.139457 5.809448 5.405842 4.184896 28 H 2.697821 4.023636 4.741181 4.439774 3.282609 21 22 23 24 25 21 H 0.000000 22 H 2.441624 0.000000 23 H 4.270881 2.476979 0.000000 24 H 4.939152 4.283838 2.482642 0.000000 25 H 4.286098 4.935390 4.284840 2.463811 0.000000 26 O 3.771536 5.500130 5.935253 4.865255 2.732951 27 H 4.293137 6.243550 6.860267 5.829739 3.635755 28 H 3.614807 5.358354 5.799334 4.735831 2.573660 26 27 28 26 O 0.000000 27 H 0.968348 0.000000 28 H 2.061952 2.492129 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663552 0.632019 0.343286 2 6 0 0.428352 -0.257418 -0.265532 3 6 0 1.845469 -0.069099 0.340562 4 6 0 2.649846 -1.353854 0.177834 5 8 0 3.160378 -1.787472 1.348119 6 1 0 3.758168 -2.524714 1.147189 7 8 0 2.799252 -1.934155 -0.861290 8 6 0 2.630163 1.109605 -0.223419 9 8 0 3.960025 0.924447 -0.150512 10 1 0 4.389889 1.741672 -0.447532 11 8 0 2.148920 2.132935 -0.647633 12 1 0 1.755836 0.135889 1.412391 13 1 0 0.160185 -1.297430 -0.084351 14 1 0 0.459768 -0.121737 -1.347934 15 6 0 -2.086662 0.129503 0.139907 16 6 0 -3.109961 0.819695 0.795867 17 6 0 -4.434613 0.430061 0.663572 18 6 0 -4.765174 -0.663157 -0.131540 19 6 0 -3.759245 -1.353794 -0.791665 20 6 0 -2.430214 -0.959341 -0.657922 21 1 0 -1.672630 -1.512614 -1.197313 22 1 0 -4.004214 -2.202578 -1.419106 23 1 0 -5.798546 -0.971393 -0.235897 24 1 0 -5.211212 0.980578 1.181269 25 1 0 -2.859379 1.680257 1.404194 26 8 0 -0.641493 1.965828 -0.166936 27 1 0 0.271128 2.223308 -0.363214 28 1 0 -0.492107 0.670775 1.430615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0693743 0.2567752 0.2242372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1078.0069041028 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999939 -0.010515 0.001813 0.002911 Ang= -1.27 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) = -802.798521659 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0037 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 0.001324969 -0.003189356 -0.001500640 2 6 0.001233825 0.000030873 -0.000156241 3 6 -0.003046667 -0.000335204 -0.000329422 4 6 0.000511556 0.000396929 -0.001620578 5 8 0.004514643 -0.000452926 -0.000852584 6 1 -0.002793654 0.001624391 0.000567991 7 8 -0.001117759 -0.002537437 0.002573050 8 6 0.001521254 -0.001190780 -0.000676362 9 8 -0.000390500 0.002374880 -0.000796300 10 1 -0.000364841 -0.001502444 0.000202746 11 8 -0.001509858 0.001701566 0.000339168 12 1 0.000217922 0.000004801 0.000158190 13 1 -0.000642811 0.000803958 0.000315511 14 1 0.000105220 0.000178323 0.000579650 15 6 -0.000169064 0.001470296 0.000747087 16 6 0.000453072 0.000156577 0.000027164 17 6 0.000122615 -0.000014806 -0.000886073 18 6 -0.000647704 0.000153186 -0.000088697 19 6 -0.000841780 -0.000283006 0.000323908 20 6 0.000692936 -0.000591544 0.000502594 21 1 0.000394168 0.000042696 0.000442615 22 1 -0.000090423 -0.000002303 0.000117699 23 1 -0.000083579 0.000067480 -0.000084521 24 1 -0.000071406 0.000048849 -0.000131950 25 1 0.000297661 0.000219974 -0.000141999 26 8 -0.001468744 -0.000065726 -0.001054760 27 1 0.001872083 0.000234447 0.001247761 28 1 -0.000023131 0.000656305 0.000174995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004514643 RMS 0.001145630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665823 RMS 0.000662260 Search for a local minimum. Step number 14 out of a maximum of 163 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 13 14 DE= 2.11D-04 DEPred=-5.10D-04 R=-4.14D-01 Trust test=-4.14D-01 RLast= 5.49D-01 DXMaxT set to 6.46D-01 ITU= -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00140 0.00247 0.00358 0.00370 0.00599 Eigenvalues --- 0.00861 0.01139 0.01388 0.01753 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01769 0.02078 0.02201 0.02999 0.03632 Eigenvalues --- 0.03827 0.04302 0.04800 0.05068 0.05452 Eigenvalues --- 0.05984 0.06335 0.06969 0.08677 0.09843 Eigenvalues --- 0.14722 0.15657 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16037 0.16071 0.16646 0.18235 Eigenvalues --- 0.19355 0.20401 0.21421 0.22002 0.22017 Eigenvalues --- 0.23595 0.25013 0.25225 0.25987 0.26167 Eigenvalues --- 0.26740 0.27794 0.28306 0.28711 0.28826 Eigenvalues --- 0.32250 0.33961 0.34063 0.34772 0.34810 Eigenvalues --- 0.34812 0.34813 0.34813 0.34821 0.34835 Eigenvalues --- 0.34913 0.35068 0.35856 0.38210 0.38817 Eigenvalues --- 0.39914 0.41273 0.41689 0.41794 0.41855 Eigenvalues --- 0.47387 0.75107 0.98884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.05754645D-03. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45137 0.35443 0.19420 Iteration 1 RMS(Cart)= 0.02534805 RMS(Int)= 0.00136380 Iteration 2 RMS(Cart)= 0.00137972 RMS(Int)= 0.00019252 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00019241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89937 0.00024 0.00103 -0.00048 0.00064 2.90000 R2 2.87781 -0.00008 0.00081 -0.00016 0.00065 2.87845 R3 2.69897 -0.00049 -0.00395 0.00142 -0.00267 2.69630 R4 2.08143 0.00047 0.00172 0.00015 0.00188 2.08331 R5 2.93427 -0.00138 -0.00185 -0.00269 -0.00469 2.92959 R6 2.05830 0.00105 0.00108 0.00138 0.00245 2.06075 R7 2.06231 -0.00004 -0.00028 0.00032 0.00004 2.06234 R8 2.88088 0.00034 -0.00002 0.00089 0.00087 2.88176 R9 2.88031 -0.00065 0.00001 -0.00138 -0.00125 2.87905 R10 2.06912 0.00001 0.00019 0.00002 0.00021 2.06933 R11 2.54814 0.00179 0.00181 0.00044 0.00225 2.55040 R12 2.26677 0.00367 0.00189 0.00092 0.00282 2.26958 R13 1.83338 0.00069 0.00090 -0.00040 0.00050 1.83388 R14 2.54105 -0.00096 -0.00321 0.00018 -0.00303 2.53802 R15 2.28239 -0.00140 0.00040 -0.00013 0.00042 2.28281 R16 1.83300 0.00084 0.00125 -0.00064 0.00061 1.83360 R17 5.36010 0.00011 -0.11021 0.06425 -0.04528 5.31482 R18 3.59305 -0.00102 -0.12554 0.07079 -0.05544 3.53761 R19 2.64142 0.00045 0.00053 0.00024 0.00077 2.64220 R20 2.63218 0.00016 0.00112 -0.00118 -0.00006 2.63212 R21 2.62122 0.00075 0.00080 0.00004 0.00083 2.62205 R22 2.04704 0.00033 -0.00011 0.00067 0.00056 2.04760 R23 2.62978 0.00107 0.00093 0.00093 0.00185 2.63163 R24 2.04770 0.00015 0.00024 0.00003 0.00027 2.04798 R25 2.62164 0.00095 0.00074 0.00050 0.00123 2.62288 R26 2.04733 0.00012 0.00018 0.00003 0.00021 2.04754 R27 2.63195 0.00099 0.00115 0.00059 0.00174 2.63368 R28 2.04765 0.00014 0.00017 0.00010 0.00028 2.04793 R29 2.04491 0.00046 -0.00005 0.00098 0.00093 2.04584 R30 1.82991 0.00092 0.00174 0.00371 0.00473 1.83464 A1 2.00509 -0.00157 -0.00461 -0.00583 -0.01084 1.99424 A2 1.96995 0.00048 0.00092 0.00390 0.00517 1.97511 A3 1.87690 -0.00003 -0.00549 0.00081 -0.00458 1.87232 A4 1.84927 0.00100 0.00797 0.00009 0.00817 1.85744 A5 1.86388 0.00016 -0.00029 -0.00340 -0.00363 1.86025 A6 1.89378 -0.00001 0.00168 0.00460 0.00603 1.89981 A7 2.00900 0.00022 -0.00231 0.00505 0.00325 2.01224 A8 1.88842 -0.00009 -0.00058 -0.00286 -0.00378 1.88463 A9 1.91982 0.00021 0.00307 0.00174 0.00487 1.92469 A10 1.84998 -0.00009 -0.00218 0.00128 -0.00082 1.84916 A11 1.92388 -0.00026 0.00045 -0.00279 -0.00273 1.92115 A12 1.86584 -0.00001 0.00157 -0.00308 -0.00143 1.86441 A13 1.91524 -0.00004 0.00199 -0.00253 -0.00045 1.91479 A14 2.00338 0.00012 -0.00238 0.00256 0.00013 2.00351 A15 1.90720 0.00018 -0.00089 0.00260 0.00170 1.90890 A16 1.91833 0.00005 0.00337 -0.00244 0.00072 1.91905 A17 1.88121 0.00000 -0.00131 0.00021 -0.00113 1.88009 A18 1.83338 -0.00033 -0.00097 -0.00031 -0.00107 1.83231 A19 1.95858 -0.00078 -0.00242 -0.00042 -0.00285 1.95573 A20 2.17230 -0.00000 0.00209 -0.00149 0.00060 2.17291 A21 2.15210 0.00077 0.00037 0.00175 0.00212 2.15421 A22 1.87330 -0.00015 -0.00193 -0.00051 -0.00245 1.87085 A23 1.96341 -0.00042 0.00240 -0.00409 -0.00198 1.96143 A24 2.18959 -0.00027 -0.00318 0.00254 -0.00005 2.18954 A25 2.12913 0.00070 0.00098 0.00164 0.00233 2.13146 A26 1.88144 -0.00073 -0.00108 -0.00276 -0.00384 1.87761 A27 1.85724 0.00058 0.00763 -0.00171 0.00588 1.86312 A28 1.96194 0.00033 -0.00505 0.00586 0.00163 1.96357 A29 2.04713 0.00064 0.00114 0.00014 0.00127 2.04840 A30 2.17115 -0.00120 -0.00154 -0.00113 -0.00266 2.16849 A31 2.06488 0.00055 0.00042 0.00093 0.00134 2.06622 A32 2.11259 -0.00020 -0.00066 -0.00005 -0.00072 2.11187 A33 2.07883 0.00008 -0.00017 0.00020 0.00003 2.07887 A34 2.09166 0.00012 0.00082 -0.00014 0.00069 2.09234 A35 2.09671 -0.00012 0.00055 -0.00066 -0.00011 2.09660 A36 2.08995 0.00011 0.00008 0.00020 0.00029 2.09024 A37 2.09652 0.00000 -0.00063 0.00045 -0.00018 2.09634 A38 2.08370 0.00010 0.00007 0.00032 0.00039 2.08409 A39 2.10030 -0.00011 -0.00048 0.00002 -0.00046 2.09984 A40 2.09918 0.00001 0.00041 -0.00034 0.00007 2.09925 A41 2.10044 -0.00021 -0.00044 -0.00013 -0.00057 2.09987 A42 2.09620 0.00014 0.00026 0.00028 0.00054 2.09674 A43 2.08654 0.00007 0.00017 -0.00014 0.00003 2.08657 A44 2.10802 -0.00013 0.00007 -0.00040 -0.00033 2.10769 A45 2.10891 -0.00028 -0.00034 -0.00070 -0.00104 2.10787 A46 2.06620 0.00040 0.00027 0.00109 0.00135 2.06755 A47 1.70193 -0.00079 0.02697 -0.02100 0.00609 1.70802 A48 1.91270 -0.00137 -0.00281 -0.00266 -0.00550 1.90720 D1 -2.77366 0.00054 -0.04079 0.02939 -0.01159 -2.78525 D2 -0.70858 0.00050 -0.04539 0.03215 -0.01329 -0.72187 D3 1.32380 0.00055 -0.04215 0.02778 -0.01450 1.30930 D4 1.38660 0.00002 -0.04869 0.03068 -0.01827 1.36832 D5 -2.83151 -0.00002 -0.05329 0.03344 -0.01997 -2.85149 D6 -0.79913 0.00003 -0.05004 0.02908 -0.02119 -0.82032 D7 -0.70154 -0.00025 -0.04767 0.02209 -0.02583 -0.72738 D8 1.36353 -0.00028 -0.05227 0.02484 -0.02753 1.33600 D9 -2.88727 -0.00023 -0.04903 0.02048 -0.02875 -2.91602 D10 3.02320 -0.00059 0.06142 -0.07834 -0.01700 3.00620 D11 -0.12570 -0.00073 0.06587 -0.08886 -0.02306 -0.14875 D12 -1.07270 -0.00025 0.06560 -0.07718 -0.01143 -1.08412 D13 2.06159 -0.00040 0.07005 -0.08770 -0.01749 2.04411 D14 0.94381 0.00028 0.07119 -0.07345 -0.00236 0.94145 D15 -2.20509 0.00014 0.07565 -0.08398 -0.00842 -2.21351 D16 -0.53886 0.00014 0.02801 -0.01974 0.00758 -0.53128 D17 -0.57745 -0.00067 0.02185 -0.01926 0.00241 -0.57505 D18 -2.74761 0.00108 0.02734 -0.01498 0.01189 -2.73572 D19 -2.78620 0.00027 0.02119 -0.01450 0.00672 -2.77948 D20 1.53952 0.00040 0.02284 -0.01325 0.00913 1.54865 D21 1.50092 -0.00041 0.01668 -0.01277 0.00396 1.50488 D22 2.67999 0.00010 0.00768 0.00867 0.01615 2.69614 D23 -1.43295 0.00023 0.01198 0.00529 0.01685 -1.41609 D24 0.62077 0.00002 0.00862 0.00836 0.01678 0.63754 D25 0.59353 0.00014 0.01127 0.00835 0.01954 0.61307 D26 2.76378 0.00027 0.01557 0.00498 0.02024 2.78402 D27 -1.46570 0.00006 0.01221 0.00805 0.02017 -1.44553 D28 -1.41958 0.00034 0.01039 0.01264 0.02300 -1.39658 D29 0.75067 0.00046 0.01469 0.00926 0.02370 0.77437 D30 2.80438 0.00025 0.01134 0.01233 0.02363 2.82801 D31 -2.20686 0.00005 -0.04805 0.01203 -0.03608 -2.24294 D32 0.91339 -0.00033 -0.04547 0.00368 -0.04185 0.87154 D33 1.85747 -0.00011 -0.04890 0.01235 -0.03645 1.82101 D34 -1.30547 -0.00049 -0.04632 0.00400 -0.04222 -1.34769 D35 -0.13156 0.00025 -0.04876 0.01385 -0.03495 -0.16651 D36 2.98869 -0.00013 -0.04618 0.00550 -0.04072 2.94797 D37 -2.66848 0.00007 0.03238 -0.02567 0.00675 -2.66174 D38 0.52174 -0.00001 0.02721 -0.02790 -0.00076 0.52098 D39 -0.49987 0.00014 0.03596 -0.02910 0.00683 -0.49304 D40 2.69036 0.00006 0.03079 -0.03132 -0.00068 2.68968 D41 1.51961 -0.00000 0.03551 -0.03017 0.00529 1.52489 D42 -1.57335 -0.00009 0.03034 -0.03240 -0.00222 -1.57557 D43 -3.00074 -0.00300 -0.08518 -0.04046 -0.12564 -3.12638 D44 0.16191 -0.00262 -0.08775 -0.03218 -0.11993 0.04199 D45 -3.05061 -0.00112 -0.03898 -0.00965 -0.04870 -3.09931 D46 0.04428 -0.00107 -0.03412 -0.00748 -0.04155 0.00273 D47 0.08404 0.00004 -0.01680 0.01502 -0.00156 0.08249 D48 0.11388 0.00047 -0.01280 0.01413 0.00141 0.11530 D49 -3.00457 -0.00001 -0.02245 0.01275 -0.00963 -3.01420 D50 -2.97473 0.00041 -0.01845 0.01186 -0.00666 -2.98139 D51 -0.08580 0.00003 -0.01106 0.00929 -0.00168 -0.08747 D52 3.13988 -0.00022 0.00398 -0.01163 -0.00766 3.13221 D53 0.01379 -0.00023 0.00441 -0.01236 -0.00796 0.00582 D54 0.00513 -0.00007 -0.00020 -0.00175 -0.00195 0.00318 D55 -3.12096 -0.00009 0.00023 -0.00249 -0.00225 -3.12321 D56 -3.14046 0.00024 -0.00339 0.01283 0.00943 -3.13103 D57 -0.01057 0.00022 -0.00322 0.01148 0.00825 -0.00232 D58 -0.00624 0.00009 0.00111 0.00220 0.00331 -0.00293 D59 3.12365 0.00007 0.00128 0.00086 0.00213 3.12578 D60 -0.00018 0.00003 -0.00058 0.00123 0.00064 0.00047 D61 -3.14112 -0.00000 0.00005 -0.00037 -0.00033 -3.14145 D62 3.12580 0.00005 -0.00102 0.00196 0.00094 3.12674 D63 -0.01515 0.00001 -0.00040 0.00037 -0.00003 -0.01518 D64 -0.00375 -0.00001 0.00044 -0.00109 -0.00065 -0.00440 D65 3.13980 -0.00003 0.00095 -0.00179 -0.00084 3.13896 D66 3.13720 0.00003 -0.00018 0.00051 0.00033 3.13752 D67 -0.00244 0.00001 0.00033 -0.00019 0.00014 -0.00230 D68 0.00264 0.00003 0.00046 0.00155 0.00201 0.00465 D69 -3.13436 -0.00003 0.00030 -0.00076 -0.00047 -3.13482 D70 -3.14091 0.00005 -0.00005 0.00224 0.00220 -3.13871 D71 0.00528 -0.00001 -0.00021 -0.00007 -0.00028 0.00500 D72 0.00243 -0.00007 -0.00126 -0.00214 -0.00340 -0.00097 D73 -3.12774 -0.00005 -0.00141 -0.00081 -0.00223 -3.12997 D74 3.13945 -0.00002 -0.00109 0.00016 -0.00093 3.13852 D75 0.00929 0.00001 -0.00125 0.00149 0.00023 0.00952 Item Value Threshold Converged? Maximum Force 0.003666 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.101491 0.001800 NO RMS Displacement 0.025320 0.001200 NO Predicted change in Energy=-5.402261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107983 -0.354126 -0.013398 2 6 0 0.068555 -0.537632 1.499945 3 6 0 1.506040 -0.305603 2.032051 4 6 0 1.451036 0.106967 3.499111 5 8 0 2.156811 1.232725 3.735759 6 1 0 2.085828 1.421556 4.685005 7 8 0 0.831906 -0.476290 4.347001 8 6 0 2.449820 -1.489141 1.859838 9 8 0 3.418893 -1.509975 2.789507 10 1 0 3.997689 -2.263452 2.592653 11 8 0 2.391052 -2.309155 0.974729 12 1 0 1.972664 0.512275 1.473075 13 1 0 -0.559783 0.197581 2.003778 14 1 0 -0.289776 -1.522021 1.805904 15 6 0 -1.545020 -0.099479 -0.449579 16 6 0 -1.759407 0.241612 -1.788470 17 6 0 -3.039104 0.478871 -2.269434 18 6 0 -4.135750 0.379891 -1.416850 19 6 0 -3.936199 0.037394 -0.086691 20 6 0 -2.649436 -0.199966 0.393166 21 1 0 -2.529323 -0.475813 1.433132 22 1 0 -4.781775 -0.049097 0.585594 23 1 0 -5.136137 0.566909 -1.788666 24 1 0 -3.182183 0.741819 -3.311012 25 1 0 -0.910287 0.306198 -2.458461 26 8 0 0.351737 -1.471881 -0.771756 27 1 0 1.110514 -1.875342 -0.320067 28 1 0 0.471959 0.536944 -0.304999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534617 0.000000 3 C 2.606010 1.550270 0.000000 4 C 3.870512 2.514642 1.524961 0.000000 5 O 4.658709 3.534663 2.385913 1.349612 0.000000 6 H 5.480953 4.248813 3.218292 1.880811 0.970445 7 O 4.462219 2.948253 2.417144 1.201011 2.247159 8 C 3.367437 2.589463 1.523529 2.496467 3.318658 9 O 4.650927 3.719299 2.383958 2.643955 3.163961 10 H 5.224326 4.428381 3.218037 3.595274 4.113245 11 O 3.323208 2.967850 2.432158 3.618532 4.497007 12 H 2.699879 2.174548 1.095042 2.131008 2.381743 13 H 2.139510 1.090502 2.126410 2.507513 3.383957 14 H 2.169537 1.091345 2.180773 2.924205 4.159177 15 C 1.523212 2.568316 3.938266 4.960959 5.744160 16 C 2.496595 3.842179 5.055588 6.187373 6.843696 17 C 3.791444 4.989894 6.306862 7.319547 7.976727 18 C 4.327974 5.198627 6.647903 7.446699 8.177593 19 C 3.848882 4.345817 5.850186 6.471870 7.291413 20 C 2.578380 2.954057 4.468231 5.153151 6.027067 21 H 2.823145 2.599473 4.083116 4.522296 5.493728 22 H 4.721881 4.959880 6.457140 6.881923 7.727262 23 H 5.411304 6.254902 7.712177 8.459490 9.173313 24 H 4.639618 5.945553 7.185043 8.261205 8.854536 25 H 2.656699 4.164032 5.135916 6.411568 6.973801 26 O 1.426823 2.472577 3.248684 4.684177 5.557956 27 H 1.973038 2.487486 2.855342 4.316436 5.215798 28 H 1.102438 2.138989 2.690913 3.951547 4.432896 6 7 8 9 10 6 H 0.000000 7 O 2.299649 0.000000 8 C 4.072619 3.135203 0.000000 9 O 3.736823 3.191676 1.343064 0.000000 10 H 4.648918 4.036567 1.879488 0.970302 0.000000 11 O 5.270438 4.142771 1.208012 2.233510 2.280581 12 H 3.340074 3.246235 2.093545 2.813195 3.613702 13 H 3.960600 2.807418 3.453037 4.400339 5.212870 14 H 4.753668 2.967978 2.740325 3.836906 4.421657 15 C 6.469973 5.366465 4.819058 6.092751 6.682783 16 C 7.621285 6.698828 5.832946 7.130268 7.655962 17 C 8.690098 7.724912 7.145086 8.441216 8.982020 18 C 8.776430 7.657195 7.589446 8.850857 9.445433 19 C 7.807034 6.531180 6.848396 8.047623 8.684432 20 C 6.593325 5.275312 5.460359 6.654562 7.299315 21 H 5.956031 4.448426 5.099096 6.187934 6.866006 22 H 8.132156 6.770826 7.482873 8.616400 9.274192 23 H 9.736304 8.622773 8.665199 9.922785 10.518255 24 H 9.599493 8.731658 7.964567 9.266127 9.769108 25 H 7.826227 7.068369 5.758582 7.041410 7.497005 26 O 6.415238 5.236739 3.365641 4.700159 5.023823 27 H 6.072192 4.880215 2.587446 3.889931 4.119509 28 H 5.318576 4.774653 3.564194 4.738171 5.354380 11 12 13 14 15 11 O 0.000000 12 H 2.895490 0.000000 13 H 4.006257 2.606524 0.000000 14 H 2.915008 3.060681 1.751881 0.000000 15 C 4.733285 4.055236 2.660431 2.947281 0.000000 16 C 5.600713 4.963798 3.977711 4.264944 1.398190 17 C 6.912617 6.255023 4.948383 5.307613 2.424592 18 C 7.453171 6.758839 4.951916 5.366091 2.806651 19 C 6.831325 6.129685 3.974406 4.394325 2.422428 20 C 5.494853 4.799719 2.668101 3.051501 1.392856 21 H 5.270803 4.609317 2.158283 2.499816 2.157564 22 H 7.530520 6.835584 4.460640 4.882286 3.398632 23 H 8.518607 7.821572 5.955002 6.385279 3.890161 24 H 7.664004 7.036520 5.951484 6.298716 3.402335 25 H 5.433756 4.879636 4.477301 4.681050 2.145476 26 O 2.812480 3.406397 3.364752 2.656762 2.363254 27 H 1.872023 3.107953 3.533717 2.570098 3.197237 28 H 3.663454 2.326859 2.551492 3.045569 2.119940 16 17 18 19 20 16 C 0.000000 17 C 1.387531 0.000000 18 C 2.409196 1.392597 0.000000 19 C 2.770592 2.400843 1.387966 0.000000 20 C 2.397223 2.775265 2.412782 1.393686 0.000000 21 H 3.389129 3.857499 3.381603 2.133669 1.082613 22 H 3.854270 3.386271 2.147362 1.083719 2.146313 23 H 3.392363 2.153238 1.083512 2.148711 3.395905 24 H 2.143042 1.083742 2.151309 3.385410 3.858977 25 H 1.083542 2.144158 3.390279 3.854049 3.378256 26 O 2.902877 4.188827 4.897217 4.597131 3.461480 27 H 3.856702 5.153802 5.814833 5.402067 4.177656 28 H 2.695719 4.023673 4.742558 4.441741 3.282313 21 22 23 24 25 21 H 0.000000 22 H 2.444166 0.000000 23 H 4.273492 2.478336 0.000000 24 H 4.941230 4.285765 2.483157 0.000000 25 H 4.286878 4.937704 4.286538 2.465384 0.000000 26 O 3.762205 5.497240 5.942014 4.882302 2.756672 27 H 4.275605 6.234938 6.866005 5.850002 3.662715 28 H 3.613098 5.360814 5.801113 4.736120 2.569289 26 27 28 26 O 0.000000 27 H 0.970848 0.000000 28 H 2.065839 2.495416 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662885 0.641744 0.354102 2 6 0 0.424166 -0.262455 -0.242382 3 6 0 1.844916 -0.066888 0.346311 4 6 0 2.650657 -1.351230 0.182744 5 8 0 3.210769 -1.749482 1.344261 6 1 0 3.713916 -2.558057 1.157679 7 8 0 2.756918 -1.961174 -0.846384 8 6 0 2.619805 1.110274 -0.232460 9 8 0 3.948755 0.923494 -0.179295 10 1 0 4.371431 1.724648 -0.527119 11 8 0 2.130927 2.129693 -0.657991 12 1 0 1.768116 0.144193 1.418068 13 1 0 0.153030 -1.297790 -0.033190 14 1 0 0.450719 -0.156129 -1.328210 15 6 0 -2.083390 0.131598 0.148939 16 6 0 -3.112210 0.813069 0.806255 17 6 0 -4.435137 0.419646 0.663687 18 6 0 -4.757581 -0.668996 -0.142672 19 6 0 -3.745529 -1.350669 -0.804126 20 6 0 -2.417749 -0.952994 -0.658471 21 1 0 -1.653560 -1.499188 -1.196744 22 1 0 -3.983799 -2.195579 -1.439579 23 1 0 -5.789395 -0.980313 -0.254209 24 1 0 -5.216692 0.962439 1.182382 25 1 0 -2.867117 1.669130 1.423630 26 8 0 -0.633100 1.971266 -0.162915 27 1 0 0.285081 2.218405 -0.358903 28 1 0 -0.496246 0.679265 1.443227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0695662 0.2574303 0.2248613 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1078.6310179345 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.10D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001992 -0.000689 -0.000483 Ang= 0.25 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) = -802.799128576 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0038 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 0.000661592 -0.001342116 -0.000235971 2 6 0.000775569 0.000142220 0.000276976 3 6 -0.001033802 -0.000407889 -0.000378145 4 6 0.000310666 0.000418296 -0.000676399 5 8 0.000331804 -0.000140860 -0.000453950 6 1 -0.000264749 0.000258831 0.000590112 7 8 -0.000371034 -0.000454071 0.000884775 8 6 0.000211095 -0.000758996 -0.000480660 9 8 -0.000032369 0.000563917 -0.000407498 10 1 0.000382021 -0.000700618 0.000068987 11 8 -0.000762510 0.001178804 0.000718467 12 1 0.000061042 0.000139466 0.000176700 13 1 -0.000134035 0.000259643 -0.000044763 14 1 0.000061253 0.000102724 0.000255742 15 6 0.000114207 0.000597521 -0.000249609 16 6 0.000088422 0.000061879 0.000318457 17 6 -0.000086821 0.000086966 -0.000344980 18 6 -0.000058334 -0.000041819 -0.000068263 19 6 -0.000154493 0.000075187 0.000169674 20 6 -0.000094571 -0.000718757 0.000198275 21 1 0.000098849 0.000061403 0.000002497 22 1 -0.000026317 0.000018110 0.000013133 23 1 -0.000018031 -0.000007372 -0.000055465 24 1 -0.000072837 0.000019735 -0.000026650 25 1 0.000130397 0.000137284 -0.000085714 26 8 -0.000523091 -0.000054258 0.000087432 27 1 0.000156832 0.000615503 -0.000072820 28 1 0.000249242 -0.000110731 -0.000180338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342116 RMS 0.000407014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124714 RMS 0.000246905 Search for a local minimum. Step number 15 out of a maximum of 163 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 13 14 15 DE= -6.07D-04 DEPred=-5.40D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.0863D+00 7.2842D-01 Trust test= 1.12D+00 RLast= 2.43D-01 DXMaxT set to 7.28D-01 ITU= 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00082 0.00240 0.00362 0.00374 0.00548 Eigenvalues --- 0.00893 0.01130 0.01389 0.01746 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01781 0.01972 0.02257 0.03099 0.03632 Eigenvalues --- 0.03835 0.04282 0.04793 0.05140 0.05515 Eigenvalues --- 0.05989 0.06349 0.06924 0.08701 0.09541 Eigenvalues --- 0.14749 0.15547 0.15996 0.15998 0.16000 Eigenvalues --- 0.16002 0.16032 0.16070 0.16667 0.18217 Eigenvalues --- 0.19252 0.20577 0.21104 0.21998 0.22026 Eigenvalues --- 0.23607 0.25024 0.25218 0.25984 0.26360 Eigenvalues --- 0.26582 0.27735 0.28447 0.28817 0.28914 Eigenvalues --- 0.33232 0.33897 0.34150 0.34792 0.34807 Eigenvalues --- 0.34813 0.34813 0.34815 0.34826 0.34858 Eigenvalues --- 0.34894 0.35312 0.35815 0.38212 0.38905 Eigenvalues --- 0.39914 0.41407 0.41790 0.41833 0.41923 Eigenvalues --- 0.47112 0.75191 0.97324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-4.85331987D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.00372 -0.73945 0.91113 -1.17540 Iteration 1 RMS(Cart)= 0.11356027 RMS(Int)= 0.00702819 Iteration 2 RMS(Cart)= 0.02009456 RMS(Int)= 0.00055840 Iteration 3 RMS(Cart)= 0.00021380 RMS(Int)= 0.00054606 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90000 0.00037 -0.00068 0.00209 0.00114 2.90115 R2 2.87845 0.00016 -0.00113 0.00193 0.00079 2.87925 R3 2.69630 -0.00091 0.00575 -0.00787 -0.00176 2.69454 R4 2.08331 0.00009 -0.00162 0.00222 0.00060 2.08391 R5 2.92959 -0.00066 0.00040 -0.00659 -0.00583 2.92376 R6 2.06075 0.00023 -0.00051 0.00276 0.00225 2.06300 R7 2.06234 -0.00004 0.00041 -0.00014 0.00027 2.06261 R8 2.88176 0.00035 -0.00023 0.00221 0.00198 2.88374 R9 2.87905 0.00011 -0.00070 0.00088 -0.00013 2.87892 R10 2.06933 0.00004 -0.00001 0.00043 0.00043 2.06975 R11 2.55040 0.00016 -0.00121 0.00062 -0.00059 2.54981 R12 2.26958 0.00104 -0.00143 0.00293 0.00150 2.27108 R13 1.83388 0.00065 -0.00140 0.00218 0.00078 1.83466 R14 2.53802 0.00002 0.00355 -0.00206 0.00149 2.53952 R15 2.28281 -0.00112 0.00005 -0.00106 -0.00138 2.28143 R16 1.83360 0.00076 -0.00165 0.00253 0.00088 1.83448 R17 5.31482 -0.00023 0.13528 -0.06725 0.06612 5.38093 R18 3.53761 -0.00010 0.15386 -0.07753 0.07828 3.61589 R19 2.64220 0.00004 -0.00072 0.00063 -0.00008 2.64212 R20 2.63212 0.00024 -0.00172 0.00080 -0.00091 2.63120 R21 2.62205 0.00030 -0.00089 0.00129 0.00041 2.62246 R22 2.04760 0.00016 0.00040 0.00092 0.00132 2.04892 R23 2.63163 0.00016 -0.00079 0.00170 0.00090 2.63253 R24 2.04798 0.00004 -0.00026 0.00033 0.00007 2.04805 R25 2.62288 0.00028 -0.00059 0.00141 0.00080 2.62368 R26 2.04754 0.00003 -0.00019 0.00026 0.00006 2.04761 R27 2.63368 0.00022 -0.00115 0.00194 0.00080 2.63448 R28 2.04793 0.00003 -0.00018 0.00028 0.00010 2.04803 R29 2.04584 -0.00000 0.00041 0.00045 0.00086 2.04670 R30 1.83464 -0.00030 -0.00375 0.00284 0.00113 1.83576 A1 1.99424 -0.00007 0.00126 -0.00784 -0.00550 1.98875 A2 1.97511 0.00037 0.00129 0.00598 0.00616 1.98127 A3 1.87232 -0.00016 0.00583 -0.00616 -0.00073 1.87159 A4 1.85744 -0.00023 -0.00740 0.00581 -0.00170 1.85574 A5 1.86025 0.00014 -0.00054 -0.00176 -0.00263 1.85762 A6 1.89981 -0.00006 -0.00039 0.00405 0.00434 1.90415 A7 2.01224 0.00012 0.00446 0.00334 0.00632 2.01856 A8 1.88463 -0.00008 -0.00142 -0.00591 -0.00632 1.87832 A9 1.92469 0.00009 -0.00206 0.00751 0.00528 1.92997 A10 1.84916 -0.00002 0.00295 -0.00177 0.00104 1.85020 A11 1.92115 -0.00014 -0.00196 -0.00271 -0.00367 1.91748 A12 1.86441 0.00002 -0.00220 -0.00136 -0.00377 1.86064 A13 1.91479 -0.00001 -0.00159 -0.00173 -0.00351 1.91128 A14 2.00351 -0.00019 0.00343 0.00073 0.00406 2.00756 A15 1.90890 0.00010 0.00183 0.00107 0.00298 1.91189 A16 1.91905 0.00026 -0.00579 0.00319 -0.00192 1.91714 A17 1.88009 -0.00011 0.00146 -0.00356 -0.00205 1.87804 A18 1.83231 -0.00004 0.00083 0.00005 0.00031 1.83262 A19 1.95573 0.00006 0.00168 -0.00166 0.00001 1.95574 A20 2.17291 0.00018 -0.00273 0.00218 -0.00056 2.17234 A21 2.15421 -0.00024 0.00095 -0.00065 0.00030 2.15451 A22 1.87085 -0.00002 0.00150 -0.00316 -0.00166 1.86919 A23 1.96143 0.00054 -0.00518 0.00098 -0.00335 1.95809 A24 2.18954 -0.00030 0.00518 -0.00049 0.00293 2.19247 A25 2.13146 -0.00025 -0.00007 -0.00044 0.00035 2.13181 A26 1.87761 0.00020 -0.00070 -0.00065 -0.00135 1.87626 A27 1.86312 0.00058 -0.00858 0.01060 0.00199 1.86511 A28 1.96357 0.00036 0.00910 0.00408 0.01085 1.97441 A29 2.04840 0.00014 -0.00061 0.00133 0.00062 2.04902 A30 2.16849 -0.00022 0.00037 -0.00259 -0.00232 2.16617 A31 2.06622 0.00008 0.00018 0.00111 0.00125 2.06747 A32 2.11187 0.00004 0.00053 -0.00029 0.00026 2.11214 A33 2.07887 0.00000 0.00041 -0.00005 0.00034 2.07920 A34 2.09234 -0.00004 -0.00092 0.00039 -0.00055 2.09179 A35 2.09660 -0.00010 -0.00085 -0.00052 -0.00137 2.09524 A36 2.09024 0.00012 0.00010 0.00110 0.00119 2.09143 A37 2.09634 -0.00002 0.00076 -0.00058 0.00017 2.09652 A38 2.08409 0.00008 0.00017 0.00077 0.00093 2.08502 A39 2.09984 -0.00008 0.00034 -0.00099 -0.00065 2.09919 A40 2.09925 0.00000 -0.00051 0.00023 -0.00028 2.09898 A41 2.09987 -0.00004 0.00034 -0.00061 -0.00027 2.09960 A42 2.09674 0.00001 -0.00013 0.00040 0.00026 2.09700 A43 2.08657 0.00003 -0.00021 0.00021 0.00001 2.08658 A44 2.10769 -0.00006 -0.00037 -0.00046 -0.00080 2.10689 A45 2.10787 -0.00007 -0.00015 -0.00114 -0.00131 2.10657 A46 2.06755 0.00012 0.00051 0.00163 0.00213 2.06968 A47 1.70802 -0.00044 -0.03470 0.00666 -0.02849 1.67952 A48 1.90720 -0.00080 0.00332 -0.01032 -0.00703 1.90017 D1 -2.78525 -0.00001 0.05160 -0.00965 0.04237 -2.74288 D2 -0.72187 -0.00001 0.05705 -0.01401 0.04311 -0.67876 D3 1.30930 0.00001 0.05245 -0.01493 0.03784 1.34713 D4 1.36832 0.00007 0.05955 -0.01610 0.04409 1.41241 D5 -2.85149 0.00007 0.06500 -0.02047 0.04483 -2.80666 D6 -0.82032 0.00009 0.06040 -0.02138 0.03956 -0.78076 D7 -0.72738 0.00002 0.05534 -0.02062 0.03540 -0.69198 D8 1.33600 0.00002 0.06079 -0.02499 0.03613 1.37213 D9 -2.91602 0.00004 0.05619 -0.02591 0.03086 -2.88516 D10 3.00620 -0.00037 -0.08959 -0.12937 -0.21865 2.78755 D11 -0.14875 -0.00047 -0.09921 -0.14201 -0.24091 -0.38966 D12 -1.08412 -0.00012 -0.09269 -0.12256 -0.21575 -1.29988 D13 2.04411 -0.00021 -0.10232 -0.13521 -0.23802 1.80609 D14 0.94145 -0.00023 -0.09703 -0.11598 -0.21283 0.72862 D15 -2.21351 -0.00033 -0.10666 -0.12863 -0.23510 -2.44860 D16 -0.53128 0.00015 -0.03646 -0.00161 -0.03617 -0.56746 D17 -0.57505 -0.00021 -0.03405 -0.01322 -0.04677 -0.62182 D18 -2.73572 0.00017 -0.03334 0.00004 -0.03202 -2.76774 D19 -2.77948 -0.00020 -0.03093 -0.01157 -0.04262 -2.82210 D20 1.54865 0.00015 -0.02858 -0.00283 -0.03018 1.51846 D21 1.50488 -0.00021 -0.02617 -0.01444 -0.04078 1.46411 D22 2.69614 -0.00003 -0.00486 0.02683 0.02258 2.71872 D23 -1.41609 0.00016 -0.01128 0.03025 0.02024 -1.39586 D24 0.63754 0.00006 -0.00679 0.03153 0.02536 0.66291 D25 0.61307 0.00001 -0.00772 0.03351 0.02602 0.63909 D26 2.78402 0.00020 -0.01414 0.03692 0.02368 2.80770 D27 -1.44553 0.00010 -0.00965 0.03821 0.02881 -1.41672 D28 -1.39658 0.00007 -0.00578 0.03738 0.03165 -1.36492 D29 0.77437 0.00026 -0.01220 0.04079 0.02931 0.80369 D30 2.82801 0.00016 -0.00771 0.04207 0.03444 2.86245 D31 -2.24294 0.00001 0.04260 -0.00538 0.03731 -2.20563 D32 0.87154 -0.00002 0.03888 -0.01055 0.02843 0.89996 D33 1.82101 0.00008 0.04359 -0.00738 0.03602 1.85703 D34 -1.34769 0.00004 0.03987 -0.01255 0.02714 -1.32055 D35 -0.16651 0.00005 0.04477 -0.00715 0.03773 -0.12878 D36 2.94797 0.00002 0.04105 -0.01232 0.02885 2.97682 D37 -2.66174 -0.00007 -0.03991 -0.00577 -0.04580 -2.70754 D38 0.52098 -0.00000 -0.03690 -0.00723 -0.04390 0.47708 D39 -0.49304 -0.00002 -0.04411 -0.00495 -0.04897 -0.54201 D40 2.68968 0.00005 -0.04110 -0.00642 -0.04708 2.64260 D41 1.52489 -0.00005 -0.04469 -0.00756 -0.05209 1.47280 D42 -1.57557 0.00001 -0.04168 -0.00903 -0.05020 -1.62577 D43 -3.12638 -0.00024 -0.14749 0.11315 -0.03435 3.12246 D44 0.04199 -0.00022 -0.14376 0.11820 -0.02556 0.01643 D45 -3.09931 -0.00017 -0.05097 0.00566 -0.04513 3.13875 D46 0.00273 -0.00024 -0.05377 0.00706 -0.04688 -0.04415 D47 0.08249 0.00004 0.02287 -0.00260 0.01978 0.10226 D48 0.11530 0.00024 0.02083 0.00268 0.02316 0.13845 D49 -3.01420 0.00010 0.02623 -0.00423 0.02192 -2.99228 D50 -2.98139 0.00029 0.02420 0.00105 0.02530 -2.95609 D51 -0.08747 -0.00010 0.01419 0.00869 0.02240 -0.06507 D52 3.13221 -0.00009 -0.00939 -0.01128 -0.02069 3.11152 D53 0.00582 -0.00012 -0.01058 -0.01462 -0.02521 -0.01939 D54 0.00318 0.00000 -0.00033 0.00063 0.00030 0.00348 D55 -3.12321 -0.00004 -0.00152 -0.00270 -0.00422 -3.12743 D56 -3.13103 0.00007 0.00920 0.01127 0.02046 -3.11057 D57 -0.00232 0.00011 0.00870 0.01378 0.02248 0.02016 D58 -0.00293 -0.00003 -0.00052 -0.00150 -0.00203 -0.00495 D59 3.12578 0.00001 -0.00102 0.00101 -0.00001 3.12577 D60 0.00047 0.00000 0.00101 -0.00040 0.00061 0.00107 D61 -3.14145 -0.00001 -0.00035 -0.00110 -0.00145 3.14029 D62 3.12674 0.00004 0.00222 0.00295 0.00517 3.13191 D63 -0.01518 0.00003 0.00087 0.00225 0.00311 -0.01206 D64 -0.00440 0.00002 -0.00082 0.00102 0.00020 -0.00420 D65 3.13896 0.00000 -0.00166 0.00010 -0.00156 3.13740 D66 3.13752 0.00003 0.00054 0.00172 0.00226 3.13978 D67 -0.00230 0.00001 -0.00030 0.00080 0.00050 -0.00180 D68 0.00465 -0.00005 -0.00002 -0.00189 -0.00191 0.00274 D69 -3.13482 -0.00002 -0.00061 -0.00111 -0.00172 -3.13655 D70 -3.13871 -0.00003 0.00082 -0.00097 -0.00015 -3.13886 D71 0.00500 -0.00000 0.00023 -0.00019 0.00004 0.00504 D72 -0.00097 0.00005 0.00070 0.00216 0.00286 0.00189 D73 -3.12997 0.00001 0.00119 -0.00028 0.00091 -3.12906 D74 3.13852 0.00002 0.00129 0.00138 0.00267 3.14119 D75 0.00952 -0.00001 0.00178 -0.00105 0.00072 0.01024 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.597941 0.001800 NO RMS Displacement 0.129561 0.001200 NO Predicted change in Energy=-3.260394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118607 -0.452750 -0.017385 2 6 0 0.073192 -0.535576 1.503555 3 6 0 1.516216 -0.302082 2.010448 4 6 0 1.476223 0.179523 3.457914 5 8 0 2.161208 1.329455 3.628391 6 1 0 2.074318 1.577562 4.562980 7 8 0 0.875943 -0.371086 4.341557 8 6 0 2.443731 -1.504738 1.891017 9 8 0 3.451357 -1.458756 2.779003 10 1 0 3.994373 -2.252331 2.645735 11 8 0 2.344963 -2.390729 1.076894 12 1 0 1.991819 0.483154 1.413108 13 1 0 -0.535732 0.249104 1.956631 14 1 0 -0.305506 -1.484783 1.886881 15 6 0 -1.546895 -0.137873 -0.444353 16 6 0 -1.735202 0.377785 -1.730222 17 6 0 -3.007222 0.657773 -2.209191 18 6 0 -4.121577 0.427058 -1.405673 19 6 0 -3.947494 -0.088326 -0.128291 20 6 0 -2.667943 -0.369803 0.348214 21 1 0 -2.565061 -0.782162 1.344413 22 1 0 -4.806949 -0.276516 0.504545 23 1 0 -5.116173 0.647993 -1.774508 24 1 0 -3.130891 1.058236 -3.208649 25 1 0 -0.870761 0.550101 -2.361592 26 8 0 0.250754 -1.646991 -0.703334 27 1 0 1.017882 -2.041497 -0.256585 28 1 0 0.506374 0.380026 -0.380640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535222 0.000000 3 C 2.609111 1.547185 0.000000 4 C 3.875688 2.509857 1.526008 0.000000 5 O 4.654621 3.514695 2.386559 1.349300 0.000000 6 H 5.469080 4.222552 3.218689 1.879734 0.970858 7 O 4.471708 2.953933 2.418425 1.201804 2.247744 8 C 3.363666 2.590146 1.523459 2.495591 3.336306 9 O 4.645049 3.727068 2.381878 2.654437 3.187486 10 H 5.219895 4.430292 3.216881 3.593693 4.141896 11 O 3.319998 2.963879 2.433268 3.609732 4.514828 12 H 2.715902 2.174194 1.095267 2.130555 2.377477 13 H 2.136196 1.091691 2.125369 2.511306 3.351928 14 H 2.173995 1.091488 2.175482 2.900452 4.127647 15 C 1.523632 2.564604 3.928825 4.946481 5.700028 16 C 2.497394 3.815996 5.002655 6.104860 6.693460 17 C 3.792278 4.969659 6.260046 7.241967 7.825675 18 C 4.327259 5.194839 6.632213 7.419644 8.101204 19 C 3.847789 4.362209 5.871289 6.507636 7.310198 20 C 2.576754 2.979281 4.502755 5.210193 6.080110 21 H 2.819245 2.654526 4.163040 4.660869 5.658012 22 H 4.720595 4.988077 6.500063 6.957630 7.803382 23 H 5.410618 6.251083 7.695266 8.429555 9.089333 24 H 4.641238 5.917030 7.119343 8.151116 8.650143 25 H 2.658336 4.124209 5.053575 6.285883 6.758707 26 O 1.425891 2.477324 3.282498 4.706795 5.592219 27 H 1.967979 2.501666 2.900576 4.352070 5.269112 28 H 1.102757 2.139197 2.683721 3.964254 4.439844 6 7 8 9 10 6 H 0.000000 7 O 2.298339 0.000000 8 C 4.095904 3.122223 0.000000 9 O 3.781275 3.202711 1.343855 0.000000 10 H 4.693668 4.017400 1.879624 0.970767 0.000000 11 O 5.288987 4.110353 1.207283 2.233800 2.280564 12 H 3.335601 3.248188 2.093881 2.786923 3.607281 13 H 3.920487 2.839953 3.457957 4.414744 5.220526 14 H 4.712009 2.943055 2.749313 3.861423 4.433278 15 C 6.413212 5.369308 4.821552 6.092396 6.687692 16 C 7.453610 6.651720 5.841296 7.113817 7.674278 17 C 8.516476 7.684388 7.155490 8.430601 9.003407 18 C 8.679723 7.657864 7.596266 8.855346 9.458418 19 C 7.813158 6.582176 6.850663 8.066811 8.686276 20 C 6.636681 5.339094 5.458711 6.673859 7.294448 21 H 6.119748 4.581742 5.090077 6.221986 6.846970 22 H 8.201240 6.857614 7.483528 8.646992 9.271020 23 H 9.629694 8.622658 8.673088 9.928516 10.533398 24 H 9.368144 8.666215 7.978209 9.247336 9.798114 25 H 7.594661 6.987973 5.770000 7.010131 7.523063 26 O 6.438727 5.241157 3.400006 4.733495 5.059386 27 H 6.118975 4.894214 2.633125 3.933978 4.162621 28 H 5.322774 4.795821 3.530738 4.694400 5.315485 11 12 13 14 15 11 O 0.000000 12 H 2.914954 0.000000 13 H 4.005129 2.595903 0.000000 14 H 2.915786 3.061853 1.750495 0.000000 15 C 4.747221 4.044543 2.633804 2.964771 0.000000 16 C 5.673827 4.876711 3.879198 4.312380 1.398149 17 C 6.981232 6.175917 4.861003 5.354215 2.424925 18 C 7.477914 6.732183 4.918845 5.390588 2.805757 19 C 6.807976 6.162624 4.012590 4.390340 2.421823 20 C 5.453838 4.855401 2.741601 3.031796 1.392373 21 H 5.173721 4.729788 2.357222 2.427660 2.156723 22 H 7.479794 6.901147 4.541820 4.861455 3.398173 23 H 8.545927 7.791766 5.921229 6.410696 3.889299 24 H 7.761843 6.923403 5.836922 6.357214 3.403094 25 H 5.550905 4.737848 4.341647 4.744448 2.146223 26 O 2.847467 3.471045 3.359934 2.654233 2.361367 27 H 1.913445 3.179668 3.543853 2.579872 3.199551 28 H 3.630688 2.331247 2.562414 3.046033 2.118536 16 17 18 19 20 16 C 0.000000 17 C 1.387746 0.000000 18 C 2.408847 1.393076 0.000000 19 C 2.770862 2.402274 1.388391 0.000000 20 C 2.397663 2.776930 2.413329 1.394108 0.000000 21 H 3.389325 3.859666 3.383479 2.135741 1.083069 22 H 3.854597 3.387665 2.147948 1.083771 2.146739 23 H 3.392040 2.153304 1.083546 2.148955 3.396422 24 H 2.143993 1.083780 2.151876 3.386746 3.860684 25 H 1.084242 2.144594 3.390683 3.855063 3.379221 26 O 3.016329 4.265437 4.890014 4.515019 3.354960 27 H 3.950191 5.224958 5.816202 5.337255 4.092145 28 H 2.616494 3.970655 4.740342 4.485530 3.342120 21 22 23 24 25 21 H 0.000000 22 H 2.446859 0.000000 23 H 4.275650 2.478794 0.000000 24 H 4.943440 4.287020 2.483225 0.000000 25 H 4.287196 4.938787 4.286931 2.466555 0.000000 26 O 3.587480 5.377503 5.934498 5.003037 2.972344 27 H 4.121480 6.133770 6.867611 5.961153 3.835936 28 H 3.709475 5.426417 5.798941 4.656962 2.418594 26 27 28 26 O 0.000000 27 H 0.971445 0.000000 28 H 2.068399 2.478064 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658151 0.675502 0.318691 2 6 0 0.426143 -0.246282 -0.257092 3 6 0 1.839421 -0.078569 0.349783 4 6 0 2.629571 -1.371094 0.166095 5 8 0 3.133619 -1.826814 1.331798 6 1 0 3.603350 -2.653567 1.135847 7 8 0 2.760633 -1.945057 -0.881628 8 6 0 2.639105 1.098251 -0.194763 9 8 0 3.964307 0.910789 -0.073745 10 1 0 4.404706 1.693979 -0.441237 11 8 0 2.172984 2.116262 -0.646334 12 1 0 1.756280 0.108778 1.425700 13 1 0 0.129283 -1.275974 -0.048767 14 1 0 0.475009 -0.149374 -1.343170 15 6 0 -2.076866 0.150815 0.135913 16 6 0 -3.067387 0.667897 0.976339 17 6 0 -4.390785 0.269324 0.851451 18 6 0 -4.750374 -0.660584 -0.121497 19 6 0 -3.776211 -1.178344 -0.964445 20 6 0 -2.448218 -0.773831 -0.836626 21 1 0 -1.713069 -1.186583 -1.516501 22 1 0 -4.044355 -1.898879 -1.728309 23 1 0 -5.781937 -0.977294 -0.219698 24 1 0 -5.142815 0.681652 1.514034 25 1 0 -2.792540 1.398584 1.728758 26 8 0 -0.641916 1.988879 -0.236235 27 1 0 0.279070 2.246566 -0.406785 28 1 0 -0.487482 0.741125 1.406182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0578880 0.2563598 0.2269080 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1077.8586836008 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.05D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999742 -0.022529 0.000159 0.002890 Ang= -2.60 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) = -802.799632703 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0038 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 -0.000623600 0.000037053 -0.000897309 2 6 -0.000746453 0.000200216 0.001312480 3 6 0.000773781 -0.000025454 0.000171021 4 6 -0.000834344 -0.000020814 -0.000621776 5 8 -0.000264846 0.000148942 0.000025754 6 1 0.000342147 0.000002200 0.000389023 7 8 0.000409107 0.000046077 0.000115160 8 6 0.000260958 -0.000277126 -0.000619618 9 8 -0.000534581 -0.000535671 0.000321777 10 1 0.000719615 0.000229991 -0.000394625 11 8 -0.001570427 0.000702807 0.000036405 12 1 -0.000221823 0.000090793 0.000147377 13 1 -0.000184755 0.000038346 -0.000204005 14 1 0.000265356 0.000053418 -0.000158739 15 6 0.001692856 0.001047579 -0.001976063 16 6 0.000100219 -0.000056656 0.001177288 17 6 -0.000997208 0.000143171 -0.000126070 18 6 0.000539693 0.000228498 -0.000666756 19 6 0.000785877 -0.000300679 0.000704706 20 6 -0.000901774 -0.000842412 0.000429170 21 1 0.000460530 0.000045955 0.000084076 22 1 -0.000005358 0.000052135 -0.000048368 23 1 0.000010501 -0.000010577 -0.000048858 24 1 -0.000089568 -0.000038565 0.000002853 25 1 -0.000015202 0.000169194 -0.000018604 26 8 0.000997663 -0.000922854 0.001512760 27 1 -0.000366906 0.000473291 -0.000403175 28 1 -0.000001456 -0.000678859 -0.000245887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976063 RMS 0.000601215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530703 RMS 0.000403903 Search for a local minimum. Step number 16 out of a maximum of 163 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 15 16 DE= -5.04D-04 DEPred=-3.26D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 1.2250D+00 1.8548D+00 Trust test= 1.55D+00 RLast= 6.18D-01 DXMaxT set to 1.23D+00 ITU= 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00241 0.00366 0.00519 0.00661 Eigenvalues --- 0.00882 0.01148 0.01403 0.01744 0.01758 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01777 0.01880 0.02754 0.03352 0.03813 Eigenvalues --- 0.03896 0.04387 0.04834 0.05153 0.05785 Eigenvalues --- 0.05996 0.06528 0.06958 0.08791 0.09612 Eigenvalues --- 0.14703 0.15536 0.15995 0.15999 0.16002 Eigenvalues --- 0.16006 0.16040 0.16101 0.16722 0.18372 Eigenvalues --- 0.19248 0.20645 0.21185 0.21999 0.22027 Eigenvalues --- 0.23611 0.25024 0.25329 0.26312 0.26382 Eigenvalues --- 0.27674 0.28134 0.28450 0.28818 0.31850 Eigenvalues --- 0.33437 0.34091 0.34692 0.34787 0.34809 Eigenvalues --- 0.34813 0.34813 0.34815 0.34828 0.34890 Eigenvalues --- 0.35206 0.35779 0.37888 0.38445 0.39913 Eigenvalues --- 0.40476 0.41388 0.41788 0.41823 0.46625 Eigenvalues --- 0.56609 0.75140 1.00229 Eigenvalue 1 is 3.15D-05 Eigenvector: D11 D13 D15 D10 D12 1 0.38802 0.38578 0.38035 0.35470 0.35245 D14 R18 R17 D41 D42 1 0.34703 -0.12609 -0.10543 0.08363 0.08160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-8.24675962D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89048 -0.58217 1.31226 -0.83960 Iteration 1 RMS(Cart)= 0.12786641 RMS(Int)= 0.08085643 Iteration 2 RMS(Cart)= 0.12653892 RMS(Int)= 0.04151039 Iteration 3 RMS(Cart)= 0.12743624 RMS(Int)= 0.00517058 Iteration 4 RMS(Cart)= 0.00959456 RMS(Int)= 0.00111337 Iteration 5 RMS(Cart)= 0.00005247 RMS(Int)= 0.00111313 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 0.00098 0.00248 0.00133 0.00297 2.90412 R2 2.87925 -0.00125 0.00106 0.00075 0.00181 2.88106 R3 2.69454 -0.00031 -0.00115 -0.00465 -0.00517 2.68938 R4 2.08391 -0.00043 0.00040 0.00133 0.00174 2.08565 R5 2.92376 0.00021 -0.00984 -0.00659 -0.01604 2.90772 R6 2.06300 0.00005 0.00340 0.00294 0.00634 2.06934 R7 2.06261 -0.00019 0.00052 0.00013 0.00065 2.06327 R8 2.88374 -0.00002 0.00300 0.00254 0.00554 2.88928 R9 2.87892 0.00017 0.00013 -0.00036 -0.00079 2.87813 R10 2.06975 -0.00011 0.00092 0.00025 0.00117 2.07092 R11 2.54981 0.00022 -0.00179 0.00043 -0.00135 2.54845 R12 2.27108 -0.00014 0.00182 0.00254 0.00436 2.27544 R13 1.83466 0.00034 0.00102 0.00138 0.00241 1.83706 R14 2.53952 0.00008 0.00459 -0.00090 0.00369 2.54321 R15 2.28143 -0.00062 -0.00253 -0.00125 -0.00425 2.27718 R16 1.83448 0.00027 0.00135 0.00135 0.00270 1.83718 R17 5.38093 -0.00101 0.15112 0.01684 0.16488 5.54581 R18 3.61589 -0.00022 0.18103 0.01668 0.20109 3.81698 R19 2.64212 -0.00064 -0.00077 0.00046 -0.00022 2.64190 R20 2.63120 0.00022 -0.00191 -0.00041 -0.00224 2.62896 R21 2.62246 0.00063 0.00034 0.00107 0.00142 2.62388 R22 2.04892 0.00003 0.00241 0.00123 0.00364 2.05256 R23 2.63253 -0.00054 0.00076 0.00169 0.00237 2.63490 R24 2.04805 -0.00001 -0.00001 0.00023 0.00022 2.04827 R25 2.62368 0.00056 0.00100 0.00147 0.00237 2.62605 R26 2.04761 0.00000 0.00001 0.00019 0.00020 2.04781 R27 2.63448 -0.00078 0.00060 0.00151 0.00210 2.63658 R28 2.04803 -0.00003 0.00003 0.00026 0.00029 2.04832 R29 2.04670 0.00010 0.00128 0.00113 0.00241 2.04911 R30 1.83576 -0.00092 -0.00286 0.00517 0.00584 1.84160 A1 1.98875 -0.00068 -0.00692 -0.00984 -0.01439 1.97435 A2 1.98127 -0.00005 0.01045 0.00690 0.01404 1.99531 A3 1.87159 0.00027 0.00056 -0.00260 -0.00256 1.86903 A4 1.85574 0.00036 -0.00658 0.00278 -0.00329 1.85245 A5 1.85762 0.00019 -0.00314 -0.00367 -0.00757 1.85005 A6 1.90415 -0.00007 0.00554 0.00642 0.01336 1.91751 A7 2.01856 -0.00021 0.01109 0.00646 0.01500 2.03356 A8 1.87832 0.00005 -0.01159 -0.00616 -0.01554 1.86278 A9 1.92997 -0.00009 0.00865 0.00607 0.01402 1.94399 A10 1.85020 0.00014 0.00264 0.00049 0.00303 1.85323 A11 1.91748 0.00010 -0.00631 -0.00438 -0.00923 1.90825 A12 1.86064 0.00004 -0.00635 -0.00365 -0.01032 1.85031 A13 1.91128 0.00009 -0.00551 -0.00357 -0.00939 1.90189 A14 2.00756 -0.00024 0.00807 0.00233 0.00913 2.01669 A15 1.91189 -0.00008 0.00511 0.00276 0.00851 1.92039 A16 1.91714 0.00015 -0.00540 0.00053 -0.00283 1.91431 A17 1.87804 -0.00003 -0.00352 -0.00224 -0.00586 1.87218 A18 1.83262 0.00012 0.00099 0.00010 -0.00001 1.83261 A19 1.95574 0.00033 0.00075 -0.00083 -0.00016 1.95557 A20 2.17234 0.00011 -0.00142 0.00014 -0.00136 2.17098 A21 2.15451 -0.00043 0.00023 0.00034 0.00049 2.15500 A22 1.86919 0.00024 -0.00244 -0.00211 -0.00455 1.86464 A23 1.95809 0.00030 -0.00673 -0.00201 -0.00681 1.95128 A24 2.19247 -0.00009 0.00655 0.00143 0.00407 2.19654 A25 2.13181 -0.00021 -0.00001 0.00065 0.00253 2.13433 A26 1.87626 0.00040 -0.00160 -0.00187 -0.00346 1.87279 A27 1.86511 0.00049 0.00113 0.00541 0.00488 1.86999 A28 1.97441 0.00034 0.02220 0.00864 0.02706 2.00148 A29 2.04902 0.00221 0.00111 0.00175 0.00207 2.05108 A30 2.16617 -0.00253 -0.00412 -0.00374 -0.00861 2.15756 A31 2.06747 0.00032 0.00210 0.00148 0.00323 2.07070 A32 2.11214 -0.00015 0.00074 -0.00011 0.00081 2.11295 A33 2.07920 0.00016 0.00081 0.00015 0.00083 2.08003 A34 2.09179 -0.00001 -0.00145 -0.00001 -0.00159 2.09020 A35 2.09524 -0.00019 -0.00272 -0.00108 -0.00378 2.09145 A36 2.09143 0.00018 0.00235 0.00107 0.00340 2.09483 A37 2.09652 0.00000 0.00037 0.00001 0.00036 2.09687 A38 2.08502 0.00017 0.00178 0.00087 0.00257 2.08759 A39 2.09919 -0.00013 -0.00123 -0.00068 -0.00189 2.09731 A40 2.09898 -0.00004 -0.00054 -0.00019 -0.00070 2.09828 A41 2.09960 -0.00004 -0.00033 -0.00049 -0.00081 2.09880 A42 2.09700 -0.00003 0.00030 0.00043 0.00073 2.09773 A43 2.08658 0.00008 0.00002 0.00006 0.00008 2.08666 A44 2.10689 -0.00011 -0.00158 -0.00066 -0.00205 2.10484 A45 2.10657 -0.00040 -0.00234 -0.00160 -0.00404 2.10253 A46 2.06968 0.00051 0.00396 0.00227 0.00613 2.07581 A47 1.67952 -0.00002 -0.05898 -0.01598 -0.07619 1.60333 A48 1.90017 -0.00021 -0.01010 -0.00963 -0.02053 1.87964 D1 -2.74288 0.00004 0.08889 0.02180 0.11117 -2.63170 D2 -0.67876 0.00011 0.09082 0.02200 0.11302 -0.56574 D3 1.34713 0.00014 0.08125 0.01737 0.09916 1.44630 D4 1.41241 0.00012 0.09490 0.02032 0.11595 1.52837 D5 -2.80666 0.00020 0.09683 0.02053 0.11780 -2.68886 D6 -0.78076 0.00023 0.08725 0.01589 0.10394 -0.67682 D7 -0.69198 0.00005 0.08115 0.00981 0.09204 -0.59994 D8 1.37213 0.00013 0.08308 0.01002 0.09388 1.46602 D9 -2.88516 0.00016 0.07350 0.00538 0.08003 -2.80513 D10 2.78755 -0.00025 -0.42622 -0.15556 -0.58088 2.20668 D11 -0.38966 -0.00025 -0.46887 -0.17306 -0.64085 -1.03051 D12 -1.29988 -0.00050 -0.42243 -0.15125 -0.57506 -1.87494 D13 1.80609 -0.00050 -0.46508 -0.16875 -0.63503 1.17106 D14 0.72862 -0.00031 -0.42078 -0.14433 -0.56490 0.16372 D15 -2.44860 -0.00032 -0.46343 -0.16182 -0.62487 -3.07347 D16 -0.56746 -0.00018 -0.07585 -0.02128 -0.09372 -0.66117 D17 -0.62182 -0.00038 -0.09858 -0.02847 -0.12623 -0.74804 D18 -2.76774 0.00046 -0.06907 -0.01543 -0.08222 -2.84996 D19 -2.82210 0.00025 -0.09181 -0.02261 -0.11473 -2.93684 D20 1.51846 0.00008 -0.06458 -0.01566 -0.07811 1.44036 D21 1.46411 -0.00012 -0.08732 -0.02284 -0.11062 1.35349 D22 2.71872 0.00018 0.03737 0.02538 0.06443 2.78315 D23 -1.39586 0.00027 0.03177 0.02494 0.05985 -1.33600 D24 0.66291 0.00021 0.04187 0.02857 0.07211 0.73502 D25 0.63909 0.00014 0.04350 0.02894 0.07291 0.71200 D26 2.80770 0.00023 0.03791 0.02851 0.06833 2.87603 D27 -1.41672 0.00017 0.04801 0.03213 0.08059 -1.33613 D28 -1.36492 -0.00002 0.05257 0.03505 0.08777 -1.27716 D29 0.80369 0.00007 0.04697 0.03462 0.08319 0.88687 D30 2.86245 0.00001 0.05707 0.03825 0.09544 2.95789 D31 -2.20563 -0.00011 0.08109 0.01680 0.09757 -2.10806 D32 0.89996 0.00023 0.06799 0.00617 0.07385 0.97381 D33 1.85703 0.00003 0.07863 0.01601 0.09466 1.95169 D34 -1.32055 0.00037 0.06553 0.00537 0.07093 -1.24962 D35 -0.12878 -0.00018 0.08208 0.01682 0.09918 -0.02959 D36 2.97682 0.00017 0.06899 0.00618 0.07546 3.05228 D37 -2.70754 -0.00011 -0.09189 -0.02983 -0.12158 -2.82912 D38 0.47708 -0.00010 -0.08588 -0.03154 -0.11640 0.36067 D39 -0.54201 -0.00005 -0.09753 -0.03242 -0.12958 -0.67160 D40 2.64260 -0.00004 -0.09152 -0.03413 -0.12440 2.51820 D41 1.47280 0.00005 -0.10363 -0.03472 -0.13770 1.33510 D42 -1.62577 0.00006 -0.09762 -0.03643 -0.13252 -1.75829 D43 3.12246 0.00050 -0.21394 0.10506 -0.10889 3.01357 D44 0.01643 0.00014 -0.20095 0.11557 -0.08537 -0.06894 D45 3.13875 0.00069 -0.14861 0.03719 -0.11094 3.02780 D46 -0.04415 0.00068 -0.15423 0.03885 -0.11586 -0.16001 D47 0.10226 0.00014 0.04012 0.01274 0.05279 0.15505 D48 0.13845 0.00023 0.04777 0.01505 0.06156 0.20001 D49 -2.99228 0.00015 0.04681 0.01093 0.05868 -2.93360 D50 -2.95609 0.00023 0.05446 0.01324 0.06745 -2.88863 D51 -0.06507 0.00006 0.04491 0.01524 0.05773 -0.00734 D52 3.11152 -0.00010 -0.03859 -0.01774 -0.05659 3.05493 D53 -0.01939 -0.00012 -0.04794 -0.02091 -0.06908 -0.08847 D54 0.00348 -0.00003 0.00165 -0.00115 0.00056 0.00404 D55 -3.12743 -0.00005 -0.00770 -0.00432 -0.01193 -3.13936 D56 -3.11057 -0.00002 0.03727 0.01813 0.05526 -3.05531 D57 0.02016 0.00005 0.04203 0.01939 0.06129 0.08145 D58 -0.00495 0.00001 -0.00581 0.00047 -0.00537 -0.01032 D59 3.12577 0.00007 -0.00105 0.00173 0.00066 3.12644 D60 0.00107 0.00002 0.00087 0.00094 0.00176 0.00284 D61 3.14029 0.00003 -0.00290 -0.00085 -0.00376 3.13653 D62 3.13191 0.00004 0.01030 0.00413 0.01434 -3.13694 D63 -0.01206 0.00005 0.00654 0.00234 0.00882 -0.00324 D64 -0.00420 0.00001 0.00075 -0.00003 0.00073 -0.00347 D65 3.13740 0.00000 -0.00273 -0.00143 -0.00414 3.13326 D66 3.13978 0.00001 0.00452 0.00177 0.00625 -3.13715 D67 -0.00180 -0.00000 0.00104 0.00037 0.00138 -0.00043 D68 0.00274 -0.00003 -0.00489 -0.00065 -0.00552 -0.00278 D69 -3.13655 -0.00004 -0.00324 -0.00174 -0.00499 -3.14154 D70 -3.13886 -0.00002 -0.00141 0.00075 -0.00065 -3.13951 D71 0.00504 -0.00003 0.00024 -0.00033 -0.00012 0.00492 D72 0.00189 0.00002 0.00752 0.00042 0.00792 0.00981 D73 -3.12906 -0.00004 0.00291 -0.00078 0.00204 -3.12702 D74 3.14119 0.00002 0.00589 0.00150 0.00740 -3.13459 D75 0.01024 -0.00003 0.00127 0.00030 0.00152 0.01176 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 1.382780 0.001800 NO RMS Displacement 0.347244 0.001200 NO Predicted change in Energy=-9.604730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186588 -0.709951 0.029587 2 6 0 0.083300 -0.532201 1.532020 3 6 0 1.546273 -0.291079 1.943314 4 6 0 1.572992 0.356271 3.328190 5 8 0 2.188504 1.556118 3.314305 6 1 0 2.059997 1.948688 4.194314 7 8 0 1.051626 -0.111372 4.307667 8 6 0 2.442312 -1.522623 1.935393 9 8 0 3.563343 -1.329707 2.654607 10 1 0 4.032326 -2.180443 2.692878 11 8 0 2.233743 -2.543314 1.329759 12 1 0 2.021201 0.409734 1.247419 13 1 0 -0.473266 0.355865 1.849352 14 1 0 -0.322350 -1.364587 2.110539 15 6 0 -1.578338 -0.247905 -0.387456 16 6 0 -1.665905 0.675869 -1.433150 17 6 0 -2.897113 1.069016 -1.940580 18 6 0 -4.069885 0.541234 -1.401872 19 6 0 -3.995034 -0.378384 -0.362732 20 6 0 -2.754206 -0.774600 0.137263 21 1 0 -2.720249 -1.503694 0.939181 22 1 0 -4.900739 -0.794688 0.063036 23 1 0 -5.033933 0.850097 -1.788550 24 1 0 -2.945577 1.789971 -2.748485 25 1 0 -0.753212 1.091026 -1.850761 26 8 0 -0.058836 -2.049240 -0.434481 27 1 0 0.737998 -2.430588 -0.022965 28 1 0 0.523958 -0.057741 -0.506927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536795 0.000000 3 C 2.615456 1.538698 0.000000 4 C 3.887639 2.496957 1.528940 0.000000 5 O 4.643867 3.459697 2.388349 1.348584 0.000000 6 H 5.427748 4.141250 3.216747 1.877001 0.972132 7 O 4.493710 2.969675 2.422216 1.204113 2.249396 8 C 3.347185 2.590093 1.523040 2.495164 3.382967 9 O 4.619179 3.742582 2.377659 2.694019 3.263951 10 H 5.201413 4.433858 3.211231 3.589828 4.212807 11 O 3.302979 2.951252 2.433439 3.583003 4.554757 12 H 2.758830 2.173408 1.095886 2.129169 2.369432 13 H 2.128308 1.095046 2.122711 2.524705 3.266758 14 H 2.185713 1.091834 2.161512 2.834845 4.035338 15 C 1.524592 2.554653 3.898403 4.909373 5.580917 16 C 2.499695 3.648476 4.759578 5.767404 6.178157 17 C 3.793841 4.848268 6.056250 6.946206 7.329023 18 C 4.323718 5.197012 6.589707 7.365444 7.901882 19 C 3.842931 4.499617 6.002629 6.720532 7.449768 20 C 2.570688 3.171048 4.689321 5.494136 6.321094 21 H 2.806568 3.025746 4.547738 5.253452 6.252961 22 H 4.715031 5.202639 6.734466 7.341330 8.145821 23 H 5.407044 6.254839 7.650373 8.371162 8.871369 24 H 4.645355 5.734920 6.820591 7.707071 7.948012 25 H 2.664637 3.844194 4.646811 5.724738 5.962207 26 O 1.423157 2.487717 3.364732 4.754687 5.665911 27 H 1.954024 2.539779 3.016133 4.437797 5.397700 28 H 1.103677 2.139298 2.665194 3.997500 4.469571 6 7 8 9 10 6 H 0.000000 7 O 2.296412 0.000000 8 C 4.159193 3.090844 0.000000 9 O 3.921558 3.244329 1.345807 0.000000 10 H 4.816027 3.971545 1.880068 0.972194 0.000000 11 O 5.330472 4.022396 1.205032 2.235151 2.285753 12 H 3.324767 3.252191 2.093955 2.717358 3.583712 13 H 3.801756 2.930344 3.469397 4.447899 5.238774 14 H 4.582083 2.878493 2.774708 3.923753 4.468550 15 C 6.249409 5.383264 4.815201 6.071354 6.686009 16 C 6.868097 6.400132 5.749599 6.933767 7.592921 17 C 7.936226 7.485081 7.088668 8.282941 8.946789 18 C 8.418650 7.697701 7.602996 8.844299 9.477358 19 C 7.927505 6.881330 6.930374 8.193804 8.776257 20 C 6.859483 5.684760 5.549469 6.823239 7.386784 21 H 6.735397 5.245216 5.257835 6.515864 7.009330 22 H 8.546661 7.342646 7.612884 8.868099 9.414671 23 H 9.344806 8.667312 8.682845 9.919998 10.557671 24 H 8.560573 8.329587 7.870282 9.016199 9.698647 25 H 6.722549 6.529122 5.601562 6.692604 7.365361 26 O 6.472915 5.241796 3.485595 4.814601 5.151233 27 H 6.221830 4.922549 2.750319 4.045232 4.276794 28 H 5.337306 4.843720 3.433786 4.566296 5.201275 11 12 13 14 15 11 O 0.000000 12 H 2.961831 0.000000 13 H 4.000389 2.566630 0.000000 14 H 2.921066 3.063564 1.746696 0.000000 15 C 4.769664 4.007741 2.566912 3.010725 0.000000 16 C 5.762296 4.566293 3.507080 4.304222 1.398034 17 C 7.075996 5.898119 4.554910 5.381764 2.426034 18 C 7.530735 6.643596 4.851854 5.478431 2.803495 19 C 6.808018 6.277644 4.223185 4.536328 2.420342 20 C 5.424945 5.043769 3.067880 3.186821 1.391188 21 H 5.076947 5.122262 3.055373 2.672330 2.154282 22 H 7.454067 7.125072 4.910928 5.047643 3.397096 23 H 8.605708 7.693241 5.854766 6.504363 3.887134 24 H 7.888903 6.522361 5.413787 6.359455 3.405399 25 H 5.678559 4.214291 3.782812 4.680553 2.148215 26 O 2.934719 3.633442 3.342481 2.648645 2.357097 27 H 2.019857 3.365696 3.568900 2.610083 3.203493 28 H 3.531976 2.353295 2.591829 3.045524 2.114258 16 17 18 19 20 16 C 0.000000 17 C 1.388497 0.000000 18 C 2.407950 1.394329 0.000000 19 C 2.771658 2.406242 1.389645 0.000000 20 C 2.398844 2.781505 2.414823 1.395219 0.000000 21 H 3.389703 3.865636 3.388773 2.141583 1.084345 22 H 3.855549 3.391517 2.149643 1.083922 2.147910 23 H 3.391206 2.153378 1.083654 2.149752 3.397875 24 H 2.146833 1.083899 2.153318 3.390420 3.865384 25 H 1.086169 2.145894 3.391768 3.857824 3.381830 26 O 3.317563 4.477462 4.871849 4.276747 3.035888 27 H 4.173421 5.398009 5.817976 5.169968 3.868262 28 H 2.488287 3.876683 4.718378 4.532648 3.416904 21 22 23 24 25 21 H 0.000000 22 H 2.454559 0.000000 23 H 4.281820 2.480207 0.000000 24 H 4.949534 4.290428 2.483158 0.000000 25 H 4.287841 4.941711 4.287947 2.469999 0.000000 26 O 3.044287 5.026475 5.915340 5.331738 3.514153 27 H 3.707334 5.871875 6.869889 6.229792 4.238668 28 H 3.834956 5.504116 5.775542 4.525074 2.180990 26 27 28 26 O 0.000000 27 H 0.974534 0.000000 28 H 2.076287 2.431139 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640917 0.703764 0.331872 2 6 0 0.436041 -0.160795 -0.342247 3 6 0 1.825742 -0.165731 0.318283 4 6 0 2.587240 -1.411526 -0.135339 5 8 0 2.942515 -2.194034 0.903959 6 1 0 3.311582 -3.011036 0.528009 7 8 0 2.792900 -1.701563 -1.285761 8 6 0 2.675443 1.073616 0.069932 9 8 0 3.975980 0.848918 0.333201 10 1 0 4.468059 1.640170 0.055819 11 8 0 2.264827 2.154410 -0.269747 12 1 0 1.723324 -0.225785 1.407719 13 1 0 0.077706 -1.194952 -0.306996 14 1 0 0.539770 0.086148 -1.400718 15 6 0 -2.053574 0.168427 0.126457 16 6 0 -2.836998 -0.040828 1.265298 17 6 0 -4.166075 -0.428436 1.159285 18 6 0 -4.735180 -0.617393 -0.099510 19 6 0 -3.966261 -0.411521 -1.238587 20 6 0 -2.633473 -0.014838 -1.124755 21 1 0 -2.057093 0.152969 -2.027767 22 1 0 -4.399116 -0.555640 -2.221823 23 1 0 -5.769740 -0.927362 -0.188442 24 1 0 -4.756725 -0.590579 2.053533 25 1 0 -2.393629 0.101822 2.246541 26 8 0 -0.663679 2.058006 -0.105031 27 1 0 0.259012 2.366394 -0.162094 28 1 0 -0.455440 0.663515 1.419108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0266839 0.2557043 0.2311133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1076.3128587595 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.40D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.990241 -0.139086 -0.005357 0.007038 Ang= -16.02 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) = -802.799794157 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0038 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 -0.004033318 0.001965438 -0.003620986 2 6 -0.004859848 0.001632090 0.004563783 3 6 0.006139774 0.001416304 0.001564590 4 6 -0.003771921 -0.001856203 0.000228357 5 8 -0.002324405 0.001550558 0.001072707 6 1 0.002457173 -0.000854253 -0.000010952 7 8 0.002291338 0.001343211 -0.002630624 8 6 -0.000208160 0.001593292 -0.001532130 9 8 -0.001334431 -0.002704687 0.003323955 10 1 0.001402328 0.002107713 -0.002307307 11 8 -0.003200835 -0.001664174 -0.000876257 12 1 -0.000953910 -0.000032529 0.000094433 13 1 0.000948052 -0.001033813 -0.000138043 14 1 -0.000572597 -0.000630562 -0.001552969 15 6 0.006615943 0.002104792 -0.007894002 16 6 -0.000393603 0.000465529 0.002050635 17 6 -0.003572719 0.000631608 0.001644688 18 6 0.001799138 0.001753338 -0.001482344 19 6 0.003252317 -0.000754319 0.001942382 20 6 -0.003343784 -0.000937266 0.002618273 21 1 0.001158105 -0.000401344 -0.000760950 22 1 0.000128604 0.000039534 -0.000250246 23 1 0.000047131 -0.000297707 -0.000250118 24 1 -0.000041314 -0.000358046 -0.000124975 25 1 -0.001113235 -0.001000453 -0.000448956 26 8 0.007687130 -0.002022628 0.006000321 27 1 -0.003546513 0.000269913 -0.001606062 28 1 -0.000656441 -0.002325335 0.000382796 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894002 RMS 0.002500402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009435733 RMS 0.001565750 Search for a local minimum. Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.61D-04 DEPred=-9.60D-04 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.64D+00 DXMaxT set to 1.23D+00 ITU= 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00242 0.00379 0.00502 0.00520 Eigenvalues --- 0.00897 0.01268 0.01413 0.01634 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01776 0.02047 0.02373 0.03241 0.03524 Eigenvalues --- 0.03817 0.04376 0.04791 0.05149 0.05600 Eigenvalues --- 0.06023 0.06357 0.06912 0.08901 0.09866 Eigenvalues --- 0.14525 0.15588 0.15997 0.15999 0.16001 Eigenvalues --- 0.16007 0.16041 0.16084 0.16723 0.18346 Eigenvalues --- 0.19282 0.20690 0.21591 0.22008 0.22029 Eigenvalues --- 0.23630 0.25012 0.25320 0.26276 0.26360 Eigenvalues --- 0.27650 0.28436 0.28472 0.28817 0.31151 Eigenvalues --- 0.33456 0.34086 0.34659 0.34796 0.34809 Eigenvalues --- 0.34813 0.34813 0.34823 0.34828 0.34889 Eigenvalues --- 0.35254 0.35730 0.37247 0.38549 0.39348 Eigenvalues --- 0.39914 0.41400 0.41792 0.41819 0.43737 Eigenvalues --- 0.46699 0.74853 0.95215 RFO step: Lambda=-1.22972096D-03 EMin= 3.92965683D-04 Quartic linear search produced a step of -0.40087. Iteration 1 RMS(Cart)= 0.06086531 RMS(Int)= 0.00238304 Iteration 2 RMS(Cart)= 0.00319505 RMS(Int)= 0.00024844 Iteration 3 RMS(Cart)= 0.00002413 RMS(Int)= 0.00024792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90412 0.00332 -0.00119 0.00757 0.00660 2.91072 R2 2.88106 -0.00295 -0.00073 -0.00321 -0.00393 2.87713 R3 2.68938 0.00073 0.00207 -0.00085 0.00110 2.69048 R4 2.08565 -0.00198 -0.00070 -0.00185 -0.00255 2.08310 R5 2.90772 0.00308 0.00643 0.00215 0.00857 2.91628 R6 2.06934 -0.00136 -0.00254 -0.00055 -0.00309 2.06625 R7 2.06327 -0.00013 -0.00026 -0.00020 -0.00046 2.06281 R8 2.88928 -0.00116 -0.00222 -0.00097 -0.00320 2.88608 R9 2.87813 0.00020 0.00032 0.00075 0.00121 2.87934 R10 2.07092 -0.00049 -0.00047 -0.00027 -0.00073 2.07019 R11 2.54845 0.00067 0.00054 -0.00009 0.00045 2.54891 R12 2.27544 -0.00365 -0.00175 -0.00221 -0.00396 2.27148 R13 1.83706 -0.00068 -0.00096 -0.00126 -0.00223 1.83483 R14 2.54321 0.00051 -0.00148 0.00066 -0.00082 2.54238 R15 2.27718 0.00129 0.00171 0.00068 0.00245 2.27963 R16 1.83718 -0.00126 -0.00108 -0.00180 -0.00288 1.83430 R17 5.54581 -0.00321 -0.06610 0.02360 -0.04195 5.50386 R18 3.81698 0.00019 -0.08061 0.03397 -0.04733 3.76965 R19 2.64190 -0.00088 0.00009 -0.00146 -0.00137 2.64053 R20 2.62896 0.00091 0.00090 0.00026 0.00116 2.63013 R21 2.62388 0.00150 -0.00057 0.00103 0.00046 2.62434 R22 2.05256 -0.00115 -0.00146 -0.00050 -0.00196 2.05060 R23 2.63490 -0.00258 -0.00095 -0.00226 -0.00322 2.63168 R24 2.04827 -0.00014 -0.00009 -0.00019 -0.00028 2.04799 R25 2.62605 0.00084 -0.00095 0.00062 -0.00034 2.62571 R26 2.04781 -0.00004 -0.00008 -0.00010 -0.00018 2.04763 R27 2.63658 -0.00318 -0.00084 -0.00284 -0.00368 2.63290 R28 2.04832 -0.00022 -0.00011 -0.00027 -0.00038 2.04793 R29 2.04911 -0.00026 -0.00097 -0.00022 -0.00118 2.04793 R30 1.84160 -0.00351 -0.00234 -0.00278 -0.00583 1.83578 A1 1.97435 -0.00260 0.00577 -0.00962 -0.00435 1.97000 A2 1.99531 -0.00164 -0.00563 0.00111 -0.00369 1.99162 A3 1.86903 0.00153 0.00103 0.00501 0.00610 1.87513 A4 1.85245 0.00263 0.00132 -0.00093 0.00017 1.85262 A5 1.85005 0.00068 0.00303 0.00524 0.00846 1.85851 A6 1.91751 -0.00047 -0.00536 -0.00042 -0.00608 1.91144 A7 2.03356 -0.00103 -0.00601 0.00629 0.00078 2.03434 A8 1.86278 0.00106 0.00623 -0.00266 0.00309 1.86587 A9 1.94399 -0.00135 -0.00562 -0.00297 -0.00840 1.93558 A10 1.85323 -0.00022 -0.00122 0.00202 0.00079 1.85402 A11 1.90825 0.00162 0.00370 -0.00313 0.00032 1.90856 A12 1.85031 0.00005 0.00414 0.00026 0.00447 1.85478 A13 1.90189 0.00073 0.00376 0.00189 0.00570 1.90760 A14 2.01669 -0.00047 -0.00366 0.00196 -0.00127 2.01542 A15 1.92039 -0.00067 -0.00341 -0.00249 -0.00610 1.91430 A16 1.91431 -0.00039 0.00113 -0.00573 -0.00511 1.90920 A17 1.87218 0.00012 0.00235 0.00102 0.00342 1.87560 A18 1.83261 0.00068 0.00000 0.00329 0.00350 1.83611 A19 1.95557 0.00101 0.00007 0.00141 0.00148 1.95705 A20 2.17098 -0.00001 0.00055 -0.00024 0.00031 2.17129 A21 2.15500 -0.00093 -0.00020 -0.00094 -0.00113 2.15387 A22 1.86464 0.00107 0.00182 0.00123 0.00305 1.86769 A23 1.95128 -0.00037 0.00273 -0.00352 -0.00126 1.95003 A24 2.19654 0.00059 -0.00163 0.00460 0.00388 2.20042 A25 2.13433 -0.00021 -0.00101 -0.00098 -0.00244 2.13189 A26 1.87279 0.00118 0.00139 0.00063 0.00202 1.87481 A27 1.86999 0.00009 -0.00195 0.00082 -0.00061 1.86937 A28 2.00148 0.00002 -0.01085 0.00421 -0.00600 1.99547 A29 2.05108 0.00944 -0.00083 0.01276 0.01188 2.06297 A30 2.15756 -0.00932 0.00345 -0.01195 -0.00859 2.14897 A31 2.07070 -0.00002 -0.00129 0.00071 -0.00062 2.07008 A32 2.11295 -0.00057 -0.00033 -0.00042 -0.00072 2.11223 A33 2.08003 0.00064 -0.00033 0.00110 0.00077 2.08080 A34 2.09020 -0.00007 0.00064 -0.00068 -0.00004 2.09016 A35 2.09145 0.00011 0.00152 -0.00051 0.00101 2.09246 A36 2.09483 0.00001 -0.00136 0.00070 -0.00067 2.09416 A37 2.09687 -0.00011 -0.00014 -0.00016 -0.00031 2.09656 A38 2.08759 0.00004 -0.00103 0.00049 -0.00055 2.08704 A39 2.09731 -0.00003 0.00076 -0.00035 0.00041 2.09771 A40 2.09828 -0.00001 0.00028 -0.00013 0.00015 2.09843 A41 2.09880 0.00040 0.00032 0.00029 0.00061 2.09941 A42 2.09773 -0.00031 -0.00029 -0.00042 -0.00071 2.09702 A43 2.08666 -0.00009 -0.00003 0.00013 0.00010 2.08675 A44 2.10484 0.00004 0.00082 -0.00053 0.00031 2.10515 A45 2.10253 -0.00119 0.00162 -0.00259 -0.00098 2.10155 A46 2.07581 0.00115 -0.00246 0.00312 0.00065 2.07646 A47 1.60333 0.00158 0.03054 -0.01155 0.01935 1.62268 A48 1.87964 0.00192 0.00823 -0.00275 0.00567 1.88530 D1 -2.63170 0.00015 -0.04457 0.00965 -0.03495 -2.66666 D2 -0.56574 0.00001 -0.04531 0.01412 -0.03121 -0.59696 D3 1.44630 -0.00003 -0.03975 0.01137 -0.02848 1.41782 D4 1.52837 -0.00005 -0.04648 0.01768 -0.02890 1.49946 D5 -2.68886 -0.00019 -0.04722 0.02215 -0.02516 -2.71402 D6 -0.67682 -0.00022 -0.04167 0.01939 -0.02243 -0.69925 D7 -0.59994 0.00050 -0.03690 0.01387 -0.02320 -0.62315 D8 1.46602 0.00036 -0.03764 0.01834 -0.01946 1.44656 D9 -2.80513 0.00032 -0.03208 0.01559 -0.01673 -2.82186 D10 2.20668 0.00007 0.23286 -0.16518 0.06743 2.27411 D11 -1.03051 0.00135 0.25690 -0.14630 0.11032 -0.92019 D12 -1.87494 -0.00183 0.23052 -0.17089 0.05996 -1.81497 D13 1.17106 -0.00054 0.25457 -0.15201 0.10285 1.27391 D14 0.16372 -0.00081 0.22645 -0.16934 0.05708 0.22080 D15 -3.07347 0.00047 0.25049 -0.15047 0.09997 -2.97350 D16 -0.66117 -0.00092 0.03757 -0.02113 0.01585 -0.64533 D17 -0.74804 -0.00061 0.05060 -0.02851 0.02195 -0.72609 D18 -2.84996 0.00154 0.03296 -0.00877 0.02379 -2.82618 D19 -2.93684 0.00185 0.04599 -0.01616 0.02989 -2.90694 D20 1.44036 -0.00041 0.03131 -0.01420 0.01676 1.45712 D21 1.35349 -0.00010 0.04434 -0.02158 0.02286 1.37635 D22 2.78315 0.00091 -0.02583 0.03172 0.00548 2.78863 D23 -1.33600 0.00065 -0.02399 0.02707 0.00235 -1.33365 D24 0.73502 0.00072 -0.02891 0.03081 0.00152 0.73653 D25 0.71200 0.00035 -0.02923 0.02984 0.00051 0.71251 D26 2.87603 0.00009 -0.02739 0.02519 -0.00262 2.87341 D27 -1.33613 0.00016 -0.03231 0.02893 -0.00346 -1.33959 D28 -1.27716 -0.00036 -0.03518 0.02998 -0.00523 -1.28239 D29 0.88687 -0.00062 -0.03335 0.02533 -0.00837 0.87851 D30 2.95789 -0.00055 -0.03826 0.02907 -0.00920 2.94869 D31 -2.10806 -0.00042 -0.03911 0.03898 -0.00001 -2.10807 D32 0.97381 0.00094 -0.02961 0.04310 0.01361 0.98743 D33 1.95169 -0.00007 -0.03794 0.03918 0.00117 1.95286 D34 -1.24962 0.00128 -0.02844 0.04329 0.01480 -1.23482 D35 -0.02959 -0.00074 -0.03976 0.03763 -0.00219 -0.03179 D36 3.05228 0.00061 -0.03025 0.04175 0.01143 3.06371 D37 -2.82912 -0.00030 0.04874 -0.03020 0.01846 -2.81067 D38 0.36067 -0.00055 0.04666 -0.03241 0.01398 0.37465 D39 -0.67160 0.00002 0.05195 -0.03086 0.02099 -0.65061 D40 2.51820 -0.00023 0.04987 -0.03307 0.01651 2.53471 D41 1.33510 0.00033 0.05520 -0.03062 0.02440 1.35950 D42 -1.75829 0.00008 0.05312 -0.03284 0.01992 -1.73837 D43 3.01357 0.00283 0.04365 0.00249 0.04614 3.05971 D44 -0.06894 0.00146 0.03422 -0.00161 0.03262 -0.03633 D45 3.02780 0.00261 0.04447 0.12652 0.17089 -3.08449 D46 -0.16001 0.00287 0.04644 0.12882 0.17537 0.01536 D47 0.15505 0.00049 -0.02116 0.01225 -0.00902 0.14602 D48 0.20001 0.00012 -0.02468 0.01321 -0.01118 0.18883 D49 -2.93360 0.00022 -0.02352 0.00986 -0.01399 -2.94759 D50 -2.88863 -0.00015 -0.02704 0.01082 -0.01615 -2.90478 D51 -0.00734 0.00066 -0.02314 0.01696 -0.00557 -0.01291 D52 3.05493 0.00087 0.02269 0.01503 0.03804 3.09297 D53 -0.08847 0.00101 0.02769 0.01462 0.04259 -0.04588 D54 0.00404 0.00022 -0.00022 -0.00211 -0.00238 0.00166 D55 -3.13936 0.00035 0.00478 -0.00252 0.00217 -3.13720 D56 -3.05531 -0.00174 -0.02215 -0.01621 -0.03808 -3.09339 D57 0.08145 -0.00177 -0.02457 -0.01668 -0.04102 0.04043 D58 -0.01032 0.00004 0.00215 0.00347 0.00561 -0.00471 D59 3.12644 0.00000 -0.00027 0.00301 0.00268 3.12912 D60 0.00284 -0.00034 -0.00071 -0.00128 -0.00193 0.00091 D61 3.13653 0.00017 0.00151 0.00363 0.00514 -3.14151 D62 -3.13694 -0.00047 -0.00575 -0.00087 -0.00650 3.13975 D63 -0.00324 0.00004 -0.00353 0.00405 0.00057 -0.00267 D64 -0.00347 0.00019 -0.00029 0.00334 0.00302 -0.00045 D65 3.13326 0.00043 0.00166 0.00473 0.00636 3.13962 D66 -3.13715 -0.00032 -0.00251 -0.00159 -0.00406 -3.14122 D67 -0.00043 -0.00008 -0.00055 -0.00020 -0.00072 -0.00114 D68 -0.00278 0.00006 0.00221 -0.00200 0.00019 -0.00259 D69 -3.14154 0.00008 0.00200 -0.00107 0.00096 -3.14058 D70 -3.13951 -0.00018 0.00026 -0.00339 -0.00316 3.14052 D71 0.00492 -0.00016 0.00005 -0.00246 -0.00238 0.00253 D72 0.00981 -0.00018 -0.00318 -0.00145 -0.00458 0.00523 D73 -3.12702 -0.00013 -0.00082 -0.00098 -0.00168 -3.12870 D74 -3.13459 -0.00019 -0.00297 -0.00237 -0.00535 -3.13994 D75 0.01176 -0.00015 -0.00061 -0.00190 -0.00245 0.00931 Item Value Threshold Converged? Maximum Force 0.009436 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.250796 0.001800 NO RMS Displacement 0.060600 0.001200 NO Predicted change in Energy=-1.000114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163413 -0.676106 -0.000663 2 6 0 0.075246 -0.517691 1.512755 3 6 0 1.534430 -0.291359 1.961216 4 6 0 1.543034 0.331469 3.355670 5 8 0 2.167752 1.526752 3.374468 6 1 0 2.064777 1.887027 4.270205 7 8 0 1.014164 -0.154115 4.319699 8 6 0 2.421581 -1.530122 1.955028 9 8 0 3.515651 -1.363034 2.719958 10 1 0 4.058107 -2.162926 2.629881 11 8 0 2.229655 -2.538117 1.320728 12 1 0 2.023610 0.415690 1.282322 13 1 0 -0.483144 0.366571 1.831869 14 1 0 -0.345908 -1.360666 2.063745 15 6 0 -1.559150 -0.243411 -0.428138 16 6 0 -1.676288 0.633718 -1.509526 17 6 0 -2.922210 1.021205 -1.985061 18 6 0 -4.078129 0.533876 -1.380274 19 6 0 -3.973479 -0.338494 -0.303872 20 6 0 -2.720885 -0.726723 0.166753 21 1 0 -2.664097 -1.417498 0.999851 22 1 0 -4.866926 -0.724099 0.173108 23 1 0 -5.052752 0.834428 -1.746167 24 1 0 -2.993542 1.702349 -2.824981 25 1 0 -0.776998 1.013395 -1.983476 26 8 0 0.002716 -2.006561 -0.479539 27 1 0 0.784884 -2.386400 -0.046350 28 1 0 0.543652 -0.007385 -0.518345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540288 0.000000 3 C 2.622913 1.543231 0.000000 4 C 3.897710 2.504358 1.527249 0.000000 5 O 4.656010 3.467608 2.388285 1.348824 0.000000 6 H 5.456629 4.164665 3.218395 1.878391 0.970952 7 O 4.508291 2.982061 2.419081 1.202018 2.247118 8 C 3.352054 2.593436 1.523682 2.489812 3.379899 9 O 4.627004 3.742771 2.376850 2.677067 3.255162 10 H 5.191496 4.451735 3.212292 3.615849 4.212075 11 O 3.307557 2.959810 2.437516 3.584266 4.554651 12 H 2.760641 2.172654 1.095497 2.129981 2.373249 13 H 2.132504 1.093413 2.126078 2.535468 3.279159 14 H 2.182592 1.091589 2.165549 2.846137 4.046439 15 C 1.522511 2.552165 3.909163 4.926585 5.610980 16 C 2.506211 3.678015 4.817731 5.841706 6.279137 17 C 3.798639 4.856713 6.095701 6.995538 7.408634 18 C 4.323468 5.169713 6.583873 7.353068 7.912295 19 C 3.836993 4.441218 5.955661 6.653797 7.397570 20 C 2.563445 3.110268 4.638680 5.428625 6.266288 21 H 2.793583 2.928604 4.451970 5.129203 6.136300 22 H 4.706966 5.124678 6.660477 7.233983 8.049952 23 H 5.406859 6.224561 7.642189 8.353808 8.878958 24 H 4.652252 5.758645 6.883683 7.788471 8.068641 25 H 2.676275 3.910777 4.754544 5.861234 6.135362 26 O 1.423739 2.488218 3.353409 4.748452 5.659068 27 H 1.956134 2.535047 2.996888 4.419880 5.378390 28 H 1.102327 2.145969 2.685239 4.015169 4.488348 6 7 8 9 10 6 H 0.000000 7 O 2.296193 0.000000 8 C 4.142978 3.076669 0.000000 9 O 3.882165 3.205947 1.345372 0.000000 10 H 4.802723 4.019502 1.879916 0.970669 0.000000 11 O 5.320574 4.019293 1.206328 2.234380 2.279888 12 H 3.330762 3.251049 2.096926 2.730722 3.550261 13 H 3.840465 2.949973 3.471316 4.446414 5.259100 14 H 4.607318 2.897393 2.774803 3.916920 4.512148 15 C 6.304447 5.401099 4.814699 6.075992 6.677544 16 C 6.997974 6.468313 5.786006 6.987975 7.605208 17 C 8.046617 7.525052 7.112642 8.322732 8.953279 18 C 8.455426 7.674273 7.591479 8.836044 9.463214 19 C 7.895293 6.803527 6.886174 8.141271 8.743101 20 C 6.824411 5.614751 5.503484 6.768909 7.354210 21 H 6.631542 5.113426 5.175825 6.414906 6.957059 22 H 8.464791 7.218470 7.546340 8.784207 9.368146 23 H 9.378908 8.635937 8.669233 9.909220 10.542375 24 H 8.715639 8.399680 7.913338 9.083640 9.717079 25 H 6.924410 6.655927 5.675579 6.796804 7.399346 26 O 6.478595 5.242830 3.464826 4.794958 5.112645 27 H 6.207492 4.908976 2.723509 4.019556 4.233927 28 H 5.369621 4.863083 3.458745 4.599692 5.187396 11 12 13 14 15 11 O 0.000000 12 H 2.961234 0.000000 13 H 4.007213 2.566755 0.000000 14 H 2.927796 3.062790 1.748127 0.000000 15 C 4.762274 4.024457 2.576335 2.988260 0.000000 16 C 5.772977 4.640172 3.558072 4.302992 1.397310 17 C 7.080870 5.958488 4.576740 5.357562 2.425117 18 C 7.518024 6.658424 4.823875 5.420335 2.802854 19 C 6.779125 6.248990 4.152221 4.450810 2.419394 20 C 5.396355 5.005980 2.995896 3.104993 1.391803 21 H 5.030661 5.041326 2.937977 2.551293 2.153728 22 H 7.414118 7.071702 4.812338 4.941592 3.396166 23 H 8.591470 7.708566 5.822590 6.441137 3.886411 24 H 7.902546 6.610389 5.456433 6.347572 3.404162 25 H 5.707098 4.343512 3.880927 4.711900 2.147184 26 O 2.912519 3.613235 3.348196 2.647076 2.356006 27 H 1.994814 3.339389 3.565732 2.604481 3.198852 28 H 3.553787 2.368896 2.591844 3.047930 2.117928 16 17 18 19 20 16 C 0.000000 17 C 1.388741 0.000000 18 C 2.407387 1.392626 0.000000 19 C 2.770538 2.404234 1.389468 0.000000 20 C 2.398310 2.779584 2.413402 1.393270 0.000000 21 H 3.388248 3.863107 3.387084 2.139725 1.083719 22 H 3.854230 3.389056 2.148882 1.083720 2.146052 23 H 3.390692 2.152014 1.083559 2.149603 3.396183 24 H 2.146521 1.083749 2.151474 3.388408 3.863315 25 H 1.085130 2.145227 3.389876 3.855666 3.380857 26 O 3.294085 4.470923 4.890648 4.315487 3.077934 27 H 4.161653 5.395638 5.827199 5.186738 3.884630 28 H 2.514277 3.901468 4.732520 4.534325 3.412332 21 22 23 24 25 21 H 0.000000 22 H 2.452909 0.000000 23 H 4.279890 2.479345 0.000000 24 H 4.946850 4.287862 2.481426 0.000000 25 H 4.286096 4.939357 4.286072 2.468978 0.000000 26 O 3.106039 5.077802 5.935766 5.313631 3.462645 27 H 3.732127 5.895283 6.880487 6.222150 4.213138 28 H 3.818768 5.501467 5.791022 4.555821 2.220972 26 27 28 26 O 0.000000 27 H 0.971451 0.000000 28 H 2.071430 2.437352 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648404 0.719229 0.340753 2 6 0 0.420691 -0.181212 -0.306342 3 6 0 1.824673 -0.154565 0.333725 4 6 0 2.587276 -1.414792 -0.069702 5 8 0 2.961548 -2.146483 0.999819 6 1 0 3.369368 -2.959197 0.659339 7 8 0 2.791497 -1.750690 -1.205622 8 6 0 2.668687 1.072366 0.011408 9 8 0 3.975642 0.852664 0.242980 10 1 0 4.445395 1.684016 0.068667 11 8 0 2.253779 2.141982 -0.361419 12 1 0 1.732684 -0.161252 1.425333 13 1 0 0.064385 -1.211213 -0.218622 14 1 0 0.506529 0.022733 -1.375269 15 6 0 -2.063863 0.195991 0.138918 16 6 0 -2.897159 0.097920 1.256270 17 6 0 -4.216485 -0.317138 1.130943 18 6 0 -4.725051 -0.643713 -0.123694 19 6 0 -3.905208 -0.550350 -1.241621 20 6 0 -2.583386 -0.129884 -1.110488 21 1 0 -1.966401 -0.053201 -1.998123 22 1 0 -4.291646 -0.801300 -2.222508 23 1 0 -5.753195 -0.969869 -0.226860 24 1 0 -4.848023 -0.387116 2.008881 25 1 0 -2.503596 0.353514 2.234681 26 8 0 -0.649175 2.059133 -0.140587 27 1 0 0.274298 2.348327 -0.225921 28 1 0 -0.466755 0.718593 1.428010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0289934 0.2559608 0.2310624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1076.7828071926 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999668 0.025683 0.002082 -0.000604 Ang= 2.95 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) = -802.800903089 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0038 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 -0.002717644 0.000456020 -0.002805724 2 6 -0.002810499 0.000662991 0.003085334 3 6 0.002970290 0.000005103 0.000543518 4 6 -0.002131232 -0.000354358 -0.000743538 5 8 -0.001209377 0.001069019 -0.000344217 6 1 0.001370694 -0.000372485 0.000649855 7 8 0.000435226 0.000073215 -0.000228698 8 6 -0.000160116 -0.000262606 -0.000459255 9 8 0.000267676 0.000332260 -0.001037675 10 1 -0.000019770 -0.000372447 0.000693513 11 8 -0.002252638 0.000834809 -0.001652649 12 1 -0.000248734 -0.000247648 0.000186711 13 1 0.000431766 -0.000352921 0.000032559 14 1 -0.000392893 -0.000363442 -0.001020947 15 6 0.004912940 0.003727282 -0.004687778 16 6 0.000203636 -0.000325504 0.001919930 17 6 -0.002623502 0.000304115 0.000460371 18 6 0.001002079 0.001430084 -0.001392303 19 6 0.001938420 -0.001070204 0.001537757 20 6 -0.002362312 -0.001180802 0.001701012 21 1 0.000897796 -0.000444661 -0.000285055 22 1 -0.000044765 0.000032701 -0.000121503 23 1 -0.000027094 -0.000091613 -0.000075121 24 1 0.000001749 -0.000119315 -0.000068072 25 1 -0.000432498 -0.000402811 -0.000228182 26 8 0.004388125 -0.001300975 0.004428829 27 1 -0.000986016 -0.000574893 -0.000420788 28 1 -0.000401310 -0.001090913 0.000332114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912940 RMS 0.001557431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620072 RMS 0.001004041 Search for a local minimum. Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.11D-03 DEPred=-1.00D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.0603D+00 1.0908D+00 Trust test= 1.11D+00 RLast= 3.64D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00241 0.00371 0.00493 0.00819 Eigenvalues --- 0.00894 0.01303 0.01412 0.01713 0.01748 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01775 0.01944 0.02180 0.03075 0.03544 Eigenvalues --- 0.03811 0.04308 0.04763 0.05147 0.05461 Eigenvalues --- 0.06028 0.06358 0.06868 0.08898 0.09791 Eigenvalues --- 0.14596 0.15481 0.15994 0.15999 0.16001 Eigenvalues --- 0.16005 0.16030 0.16075 0.16694 0.18180 Eigenvalues --- 0.19319 0.20674 0.21483 0.22008 0.22031 Eigenvalues --- 0.23466 0.24268 0.25023 0.25448 0.26337 Eigenvalues --- 0.26431 0.27752 0.28454 0.28811 0.29028 Eigenvalues --- 0.32822 0.33778 0.34133 0.34795 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34824 0.34830 Eigenvalues --- 0.34891 0.35418 0.35832 0.38233 0.39025 Eigenvalues --- 0.39917 0.41389 0.41631 0.41799 0.41873 Eigenvalues --- 0.46707 0.74881 0.95338 RFO step: Lambda=-2.02029720D-03 EMin= 4.09745557D-04 Quartic linear search produced a step of 0.10530. Iteration 1 RMS(Cart)= 0.08023537 RMS(Int)= 0.00245223 Iteration 2 RMS(Cart)= 0.00372237 RMS(Int)= 0.00022546 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00022542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91072 0.00136 0.00070 0.01174 0.01246 2.92318 R2 2.87713 -0.00230 -0.00041 -0.00920 -0.00961 2.86752 R3 2.69048 0.00073 0.00012 -0.00144 -0.00131 2.68917 R4 2.08310 -0.00107 -0.00027 -0.00412 -0.00439 2.07871 R5 2.91628 0.00105 0.00090 0.00596 0.00686 2.92314 R6 2.06625 -0.00050 -0.00033 -0.00263 -0.00295 2.06330 R7 2.06281 -0.00008 -0.00005 -0.00053 -0.00058 2.06223 R8 2.88608 -0.00045 -0.00034 -0.00290 -0.00324 2.88285 R9 2.87934 -0.00002 0.00013 -0.00065 -0.00053 2.87881 R10 2.07019 -0.00039 -0.00008 -0.00156 -0.00163 2.06856 R11 2.54891 0.00069 0.00005 0.00264 0.00269 2.55160 R12 2.27148 -0.00040 -0.00042 -0.00361 -0.00403 2.26745 R13 1.83483 0.00032 -0.00023 -0.00117 -0.00140 1.83343 R14 2.54238 0.00000 -0.00009 -0.00134 -0.00143 2.54096 R15 2.27963 -0.00042 0.00026 0.00216 0.00241 2.28204 R16 1.83430 0.00023 -0.00030 -0.00212 -0.00242 1.83188 R17 5.50386 -0.00237 -0.00442 -0.06203 -0.06650 5.43737 R18 3.76965 -0.00057 -0.00498 -0.06582 -0.07076 3.69889 R19 2.64053 -0.00111 -0.00014 -0.00383 -0.00390 2.63663 R20 2.63013 0.00116 0.00012 0.00442 0.00462 2.63474 R21 2.62434 0.00160 0.00005 0.00501 0.00506 2.62940 R22 2.05060 -0.00040 -0.00021 -0.00220 -0.00240 2.04820 R23 2.63168 -0.00129 -0.00034 -0.00574 -0.00615 2.62553 R24 2.04799 -0.00002 -0.00003 -0.00021 -0.00024 2.04775 R25 2.62571 0.00129 -0.00004 0.00333 0.00323 2.62894 R26 2.04763 0.00002 -0.00002 -0.00002 -0.00004 2.04759 R27 2.63290 -0.00181 -0.00039 -0.00726 -0.00765 2.62525 R28 2.04793 -0.00003 -0.00004 -0.00032 -0.00036 2.04757 R29 2.04793 0.00011 -0.00012 -0.00066 -0.00079 2.04714 R30 1.83578 -0.00132 -0.00061 -0.00073 -0.00130 1.83447 A1 1.97000 -0.00227 -0.00046 -0.02391 -0.02438 1.94562 A2 1.99162 -0.00107 -0.00039 -0.01342 -0.01381 1.97781 A3 1.87513 0.00096 0.00064 0.00865 0.00943 1.88455 A4 1.85262 0.00228 0.00002 0.01260 0.01226 1.86488 A5 1.85851 0.00033 0.00089 0.01194 0.01282 1.87132 A6 1.91144 -0.00015 -0.00064 0.00629 0.00555 1.91699 A7 2.03434 -0.00111 0.00008 -0.00150 -0.00144 2.03289 A8 1.86587 0.00064 0.00033 0.00489 0.00522 1.87108 A9 1.93558 -0.00058 -0.00088 -0.01167 -0.01254 1.92305 A10 1.85402 -0.00008 0.00008 0.00104 0.00114 1.85516 A11 1.90856 0.00125 0.00003 0.00427 0.00424 1.91281 A12 1.85478 -0.00004 0.00047 0.00421 0.00469 1.85947 A13 1.90760 -0.00065 0.00060 0.00097 0.00161 1.90921 A14 2.01542 0.00020 -0.00013 -0.00120 -0.00139 2.01403 A15 1.91430 -0.00011 -0.00064 -0.00353 -0.00418 1.91012 A16 1.90920 0.00039 -0.00054 -0.00136 -0.00189 1.90731 A17 1.87560 0.00022 0.00036 0.00272 0.00307 1.87867 A18 1.83611 -0.00001 0.00037 0.00272 0.00311 1.83923 A19 1.95705 0.00028 0.00016 0.00209 0.00219 1.95924 A20 2.17129 -0.00003 0.00003 0.00031 0.00028 2.17157 A21 2.15387 -0.00023 -0.00012 -0.00164 -0.00182 2.15205 A22 1.86769 0.00042 0.00032 0.00401 0.00433 1.87203 A23 1.95003 -0.00008 -0.00013 -0.00114 -0.00126 1.94876 A24 2.20042 0.00019 0.00041 0.00246 0.00277 2.20319 A25 2.13189 -0.00010 -0.00026 -0.00083 -0.00108 2.13082 A26 1.87481 0.00050 0.00021 0.00283 0.00304 1.87785 A27 1.86937 0.00006 -0.00006 0.00514 0.00504 1.87441 A28 1.99547 0.00046 -0.00063 0.00492 0.00422 1.99969 A29 2.06297 0.00628 0.00125 0.03772 0.03830 2.10127 A30 2.14897 -0.00662 -0.00090 -0.03628 -0.03783 2.11114 A31 2.07008 0.00036 -0.00006 0.00104 0.00067 2.07075 A32 2.11223 -0.00047 -0.00008 -0.00201 -0.00192 2.11031 A33 2.08080 0.00042 0.00008 0.00245 0.00244 2.08324 A34 2.09016 0.00005 -0.00000 -0.00045 -0.00054 2.08962 A35 2.09246 0.00004 0.00011 0.00054 0.00065 2.09311 A36 2.09416 -0.00002 -0.00007 0.00007 -0.00004 2.09412 A37 2.09656 -0.00002 -0.00003 -0.00059 -0.00066 2.09590 A38 2.08704 0.00009 -0.00006 0.00037 0.00025 2.08730 A39 2.09771 -0.00003 0.00004 -0.00018 -0.00013 2.09759 A40 2.09843 -0.00005 0.00002 -0.00018 -0.00015 2.09828 A41 2.09941 0.00004 0.00006 0.00045 0.00053 2.09994 A42 2.09702 -0.00014 -0.00008 -0.00135 -0.00144 2.09558 A43 2.08675 0.00010 0.00001 0.00090 0.00090 2.08766 A44 2.10515 -0.00005 0.00003 -0.00037 -0.00018 2.10497 A45 2.10155 -0.00089 -0.00010 -0.00693 -0.00712 2.09443 A46 2.07646 0.00094 0.00007 0.00725 0.00722 2.08368 A47 1.62268 0.00080 0.00204 0.01276 0.01476 1.63744 A48 1.88530 0.00173 0.00060 0.00661 0.00721 1.89251 D1 -2.66666 0.00055 -0.00368 -0.01254 -0.01610 -2.68276 D2 -0.59696 0.00022 -0.00329 -0.00854 -0.01170 -0.60866 D3 1.41782 0.00024 -0.00300 -0.00680 -0.00971 1.40811 D4 1.49946 0.00009 -0.00304 -0.00045 -0.00363 1.49583 D5 -2.71402 -0.00024 -0.00265 0.00355 0.00077 -2.71325 D6 -0.69925 -0.00021 -0.00236 0.00529 0.00277 -0.69648 D7 -0.62315 0.00027 -0.00244 -0.00602 -0.00847 -0.63161 D8 1.44656 -0.00005 -0.00205 -0.00202 -0.00407 1.44249 D9 -2.82186 -0.00003 -0.00176 -0.00028 -0.00207 -2.82393 D10 2.27411 -0.00015 0.00710 -0.13119 -0.12406 2.15004 D11 -0.92019 0.00028 0.01162 -0.07507 -0.06348 -0.98368 D12 -1.81497 -0.00134 0.00631 -0.15484 -0.14858 -1.96355 D13 1.27391 -0.00091 0.01083 -0.09873 -0.08800 1.18591 D14 0.22080 -0.00027 0.00601 -0.13600 -0.12988 0.09092 D15 -2.97350 0.00016 0.01053 -0.07988 -0.06930 -3.04280 D16 -0.64533 -0.00094 0.00167 -0.01324 -0.01164 -0.65696 D17 -0.72609 -0.00057 0.00231 -0.00982 -0.00756 -0.73365 D18 -2.82618 0.00097 0.00250 0.01693 0.01949 -2.80669 D19 -2.90694 0.00135 0.00315 0.02035 0.02356 -2.88338 D20 1.45712 -0.00053 0.00176 -0.00658 -0.00486 1.45226 D21 1.37635 -0.00016 0.00241 -0.00316 -0.00078 1.37557 D22 2.78863 0.00007 0.00058 0.02483 0.02540 2.81404 D23 -1.33365 0.00021 0.00025 0.02292 0.02315 -1.31050 D24 0.73653 0.00025 0.00016 0.02303 0.02318 0.75971 D25 0.71251 -0.00000 0.00005 0.01875 0.01880 0.73132 D26 2.87341 0.00014 -0.00028 0.01684 0.01655 2.88996 D27 -1.33959 0.00017 -0.00036 0.01695 0.01658 -1.32301 D28 -1.28239 -0.00052 -0.00055 0.01127 0.01070 -1.27169 D29 0.87851 -0.00038 -0.00088 0.00936 0.00845 0.88696 D30 2.94869 -0.00034 -0.00097 0.00947 0.00847 2.95717 D31 -2.10807 -0.00002 -0.00000 0.03452 0.03449 -2.07358 D32 0.98743 0.00065 0.00143 0.05242 0.05383 1.04126 D33 1.95286 -0.00009 0.00012 0.03632 0.03646 1.98932 D34 -1.23482 0.00058 0.00156 0.05422 0.05580 -1.17902 D35 -0.03179 -0.00038 -0.00023 0.03239 0.03216 0.00037 D36 3.06371 0.00029 0.00120 0.05029 0.05150 3.11521 D37 -2.81067 -0.00001 0.00194 -0.00989 -0.00796 -2.81863 D38 0.37465 -0.00016 0.00147 -0.02222 -0.02079 0.35387 D39 -0.65061 -0.00041 0.00221 -0.01058 -0.00837 -0.65898 D40 2.53471 -0.00056 0.00174 -0.02291 -0.02120 2.51351 D41 1.35950 0.00002 0.00257 -0.00667 -0.00409 1.35540 D42 -1.73837 -0.00013 0.00210 -0.01900 -0.01692 -1.75529 D43 3.05971 0.00166 0.00486 0.14043 0.14528 -3.07819 D44 -0.03633 0.00099 0.00343 0.12268 0.12613 0.08980 D45 -3.08449 -0.00069 0.01800 -0.11920 -0.10119 3.09750 D46 0.01536 -0.00054 0.01847 -0.10733 -0.08887 -0.07351 D47 0.14602 0.00034 -0.00095 0.01022 0.00930 0.15532 D48 0.18883 0.00005 -0.00118 0.00756 0.00638 0.19521 D49 -2.94759 0.00017 -0.00147 -0.00331 -0.00478 -2.95237 D50 -2.90478 -0.00012 -0.00170 -0.00597 -0.00770 -2.91248 D51 -0.01291 0.00049 -0.00059 0.01171 0.01120 -0.00171 D52 3.09297 0.00035 0.00401 0.05462 0.05990 -3.13031 D53 -0.04588 0.00040 0.00448 0.05860 0.06415 0.01827 D54 0.00166 0.00016 -0.00025 0.00231 0.00193 0.00359 D55 -3.13720 0.00022 0.00023 0.00630 0.00618 -3.13102 D56 -3.09339 -0.00067 -0.00401 -0.05452 -0.05731 3.13249 D57 0.04043 -0.00074 -0.00432 -0.06159 -0.06489 -0.02445 D58 -0.00471 -0.00007 0.00059 0.00285 0.00334 -0.00137 D59 3.12912 -0.00014 0.00028 -0.00422 -0.00424 3.12488 D60 0.00091 -0.00013 -0.00020 -0.00472 -0.00468 -0.00378 D61 -3.14151 0.00004 0.00054 0.00702 0.00756 -3.13395 D62 3.13975 -0.00018 -0.00068 -0.00872 -0.00894 3.13081 D63 -0.00267 -0.00001 0.00006 0.00301 0.00331 0.00064 D64 -0.00045 -0.00001 0.00032 0.00192 0.00213 0.00168 D65 3.13962 0.00014 0.00067 0.01114 0.01170 -3.13186 D66 -3.14122 -0.00018 -0.00043 -0.00983 -0.01013 3.13184 D67 -0.00114 -0.00003 -0.00008 -0.00061 -0.00056 -0.00170 D68 -0.00259 0.00010 0.00002 0.00319 0.00311 0.00052 D69 -3.14058 0.00010 0.00010 0.00483 0.00505 -3.13553 D70 3.14052 -0.00005 -0.00033 -0.00603 -0.00647 3.13405 D71 0.00253 -0.00005 -0.00025 -0.00439 -0.00453 -0.00199 D72 0.00523 -0.00007 -0.00048 -0.00563 -0.00590 -0.00067 D73 -3.12870 0.00002 -0.00018 0.00140 0.00170 -3.12700 D74 -3.13994 -0.00006 -0.00056 -0.00727 -0.00784 3.13541 D75 0.00931 0.00002 -0.00026 -0.00024 -0.00024 0.00907 Item Value Threshold Converged? Maximum Force 0.006620 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.268525 0.001800 NO RMS Displacement 0.080907 0.001200 NO Predicted change in Energy=-1.206571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138582 -0.709324 -0.051928 2 6 0 0.067501 -0.486887 1.464940 3 6 0 1.524696 -0.276511 1.939390 4 6 0 1.519142 0.375606 3.318510 5 8 0 2.128894 1.580334 3.317008 6 1 0 2.135556 1.900730 4.232763 7 8 0 1.009333 -0.103552 4.293306 8 6 0 2.386226 -1.532238 1.980208 9 8 0 3.471887 -1.364161 2.755504 10 1 0 3.953251 -2.205429 2.771978 11 8 0 2.178208 -2.560339 1.381842 12 1 0 2.036793 0.404698 1.252417 13 1 0 -0.476624 0.420324 1.735184 14 1 0 -0.387391 -1.302010 2.030229 15 6 0 -1.523328 -0.274026 -0.494166 16 6 0 -1.675495 0.678823 -1.501949 17 6 0 -2.939854 1.095600 -1.906591 18 6 0 -4.071870 0.557401 -1.307228 19 6 0 -3.930604 -0.395084 -0.303145 20 6 0 -2.666548 -0.806836 0.100040 21 1 0 -2.574274 -1.559383 0.873799 22 1 0 -4.808286 -0.824015 0.165607 23 1 0 -5.058627 0.872308 -1.625345 24 1 0 -3.040749 1.831343 -2.695727 25 1 0 -0.794814 1.093420 -1.978666 26 8 0 0.012814 -2.067794 -0.447776 27 1 0 0.777827 -2.440257 0.019561 28 1 0 0.587257 -0.080972 -0.588901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546880 0.000000 3 C 2.630431 1.546860 0.000000 4 C 3.909600 2.507364 1.525536 0.000000 5 O 4.661943 3.457296 2.389719 1.350248 0.000000 6 H 5.508418 4.199811 3.220728 1.881975 0.970209 7 O 4.534945 3.005602 2.415871 1.199885 2.245451 8 C 3.343863 2.595138 1.523401 2.486515 3.397257 9 O 4.620170 3.744998 2.374990 2.675253 3.284656 10 H 5.191905 4.445311 3.211201 3.589614 4.237610 11 O 3.293853 2.959931 2.440042 3.578383 4.570828 12 H 2.770310 2.172142 1.094633 2.130153 2.377632 13 H 2.141062 1.091850 2.128981 2.547941 3.261367 14 H 2.179119 1.091285 2.171630 2.847618 4.036755 15 C 1.517425 2.532616 3.900339 4.920888 5.594856 16 C 2.528165 3.633091 4.795488 5.790896 6.205517 17 C 3.813746 4.787033 6.050328 6.906716 7.294735 18 C 4.318695 5.090172 6.523610 7.258782 7.802527 19 C 3.813304 4.372574 5.899434 6.588633 7.329754 20 C 2.534407 3.072515 4.607709 5.410797 6.248499 21 H 2.740833 2.911816 4.425246 5.145566 6.160104 22 H 4.676174 5.057195 6.599449 7.170511 7.989786 23 H 5.402226 6.137953 7.574118 8.243510 8.751492 24 H 4.676242 5.687404 6.838907 7.686535 7.933549 25 H 2.718978 3.885792 4.754787 5.824922 6.068716 26 O 1.423045 2.482084 3.345600 4.735413 5.653337 27 H 1.959858 2.531667 2.987533 4.400193 5.372493 28 H 1.100004 2.157122 2.703569 4.042862 4.515828 6 7 8 9 10 6 H 0.000000 7 O 2.299824 0.000000 8 C 4.113649 3.047523 0.000000 9 O 3.824603 3.165145 1.344617 0.000000 10 H 4.722124 3.924154 1.880334 0.969389 0.000000 11 O 5.294403 3.984807 1.207603 2.234143 2.282371 12 H 3.336215 3.249769 2.098453 2.729035 3.576960 13 H 3.905507 3.004413 3.473966 4.451537 5.252934 14 H 4.634000 2.916960 2.783605 3.927329 4.495279 15 C 6.360884 5.418792 4.794813 6.058128 6.662652 16 C 6.993146 6.434702 5.788937 6.985359 7.633358 17 C 8.006229 7.448004 7.097878 8.300361 8.961066 18 C 8.427822 7.590880 7.541938 8.781029 9.416779 19 C 7.914766 6.753912 6.812427 8.067920 8.653838 20 C 6.889886 5.620515 5.439832 6.711371 7.274412 21 H 6.740736 5.162820 5.082464 6.335219 6.828547 22 H 8.496054 7.169494 7.453546 8.692559 9.244783 23 H 9.334418 8.532459 8.614388 9.846995 10.489178 24 H 8.648868 8.306236 7.913918 9.074227 9.752301 25 H 6.915249 6.635157 5.717147 6.830579 7.482990 26 O 6.493278 5.227729 3.437297 4.766685 5.090462 27 H 6.199892 4.876338 2.693619 3.987647 4.208831 28 H 5.438089 4.900469 3.455833 4.599208 5.209486 11 12 13 14 15 11 O 0.000000 12 H 2.971228 0.000000 13 H 4.007160 2.559408 0.000000 14 H 2.930204 3.065046 1.749699 0.000000 15 C 4.737932 4.023142 2.558849 2.952909 0.000000 16 C 5.801677 4.630633 3.461668 4.249611 1.395243 17 C 7.097482 5.934955 4.448149 5.268981 2.424329 18 C 7.484309 6.625018 4.711779 5.307675 2.801323 19 C 6.696649 6.218460 4.092634 4.338376 2.417876 20 C 5.309374 4.991714 2.995896 3.027439 1.394246 21 H 4.883248 5.026222 3.010210 2.487173 2.151269 22 H 7.301037 7.038891 4.772342 4.821784 3.395399 23 H 8.555584 7.671059 5.700193 6.317541 3.884841 24 H 7.946758 6.588216 5.310243 6.260421 3.403237 25 H 5.786348 4.351118 3.787741 4.687783 2.145782 26 O 2.877331 3.619442 3.345982 2.624328 2.362094 27 H 1.957370 3.346446 3.563696 2.587687 3.201841 28 H 3.544322 2.393216 2.604709 3.049707 2.121511 16 17 18 19 20 16 C 0.000000 17 C 1.391418 0.000000 18 C 2.407337 1.389372 0.000000 19 C 2.770546 2.403074 1.391175 0.000000 20 C 2.399112 2.778584 2.411737 1.389221 0.000000 21 H 3.385491 3.861755 3.388281 2.140192 1.083302 22 H 3.854042 3.386733 2.149386 1.083529 2.142809 23 H 3.390906 2.148989 1.083537 2.151030 3.393894 24 H 2.148796 1.083620 2.148038 3.387221 3.862166 25 H 1.083858 2.146252 3.387808 3.854373 3.381624 26 O 3.391987 4.566559 4.931020 4.285957 3.011495 27 H 4.249994 5.480284 5.853707 5.143559 3.812907 28 H 2.555581 3.944762 4.757203 4.537774 3.404228 21 22 23 24 25 21 H 0.000000 22 H 2.456239 0.000000 23 H 4.281454 2.479454 0.000000 24 H 4.945315 4.285131 2.477357 0.000000 25 H 4.282569 4.937855 4.284137 2.470411 0.000000 26 O 2.949249 5.016595 5.979162 5.438824 3.604048 27 H 3.569628 5.817063 6.909631 6.340417 4.353502 28 H 3.784239 5.498479 5.818845 4.610650 2.284898 26 27 28 26 O 0.000000 27 H 0.970761 0.000000 28 H 2.073008 2.443925 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650883 0.755629 0.415840 2 6 0 0.388151 -0.158662 -0.275042 3 6 0 1.807043 -0.178246 0.340701 4 6 0 2.546937 -1.425926 -0.131646 5 8 0 2.895271 -2.232742 0.893478 6 1 0 3.407597 -2.967337 0.520384 7 8 0 2.773435 -1.685828 -1.280939 8 6 0 2.660294 1.050990 0.054884 9 8 0 3.966418 0.807351 0.261461 10 1 0 4.455244 1.610380 0.025013 11 8 0 2.256128 2.137372 -0.283833 12 1 0 1.730225 -0.231120 1.431354 13 1 0 0.011955 -1.181603 -0.210199 14 1 0 0.453547 0.081534 -1.337553 15 6 0 -2.066185 0.256147 0.192195 16 6 0 -2.893533 -0.030480 1.278494 17 6 0 -4.188489 -0.501718 1.085971 18 6 0 -4.673897 -0.688051 -0.202444 19 6 0 -3.857474 -0.402765 -1.292138 20 6 0 -2.564194 0.065087 -1.095983 21 1 0 -1.946161 0.295402 -1.955364 22 1 0 -4.230098 -0.539924 -2.300291 23 1 0 -5.684733 -1.046236 -0.357259 24 1 0 -4.820608 -0.712784 1.940435 25 1 0 -2.521617 0.123239 2.284872 26 8 0 -0.610981 2.101684 -0.044159 27 1 0 0.318217 2.368082 -0.133599 28 1 0 -0.462368 0.725655 1.499156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0165560 0.2597014 0.2336351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1078.7667924708 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999496 -0.031686 0.000714 0.001625 Ang= -3.64 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) = -802.801814966 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0038 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 -0.001096958 -0.001180675 -0.000834696 2 6 0.000216635 0.000599123 0.000496004 3 6 0.000083971 0.000644457 -0.001899054 4 6 0.000626908 0.000986686 -0.001499756 5 8 0.002023290 -0.001057457 -0.001200200 6 1 -0.001718741 0.000886089 0.000517149 7 8 -0.000956701 -0.001640516 0.002388697 8 6 -0.000656981 -0.001916520 -0.000067114 9 8 -0.000855181 0.000746297 0.000832728 10 1 0.001504329 -0.000774009 -0.001011489 11 8 -0.001811379 0.002282592 -0.000285408 12 1 -0.000046895 0.000258093 -0.000053767 13 1 0.000089016 0.000303933 0.000229174 14 1 -0.000111622 -0.000152401 -0.000484525 15 6 0.000800754 0.003445254 -0.000110788 16 6 0.000891223 -0.000985027 0.001674972 17 6 -0.000386198 -0.000382767 -0.000528220 18 6 -0.000300985 0.000491028 -0.000599902 19 6 -0.000263221 -0.000875626 0.000575541 20 6 -0.001301176 -0.001229378 -0.000011222 21 1 0.000396496 -0.000277002 -0.000180033 22 1 -0.000274704 0.000079556 0.000014849 23 1 -0.000075125 0.000148524 0.000214498 24 1 0.000228352 0.000141303 0.000035244 25 1 0.000505522 0.000326372 -0.000276586 26 8 0.002505627 -0.000544915 0.002135013 27 1 -0.000482896 -0.000061293 0.000126909 28 1 0.000466639 -0.000261719 -0.000198017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445254 RMS 0.001011736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003169 RMS 0.000562057 Search for a local minimum. Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -9.12D-04 DEPred=-1.21D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.0603D+00 1.2561D+00 Trust test= 7.56D-01 RLast= 4.19D-01 DXMaxT set to 1.26D+00 ITU= 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00245 0.00354 0.00473 0.00885 Eigenvalues --- 0.01224 0.01291 0.01410 0.01608 0.01740 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01775 0.01952 0.02467 0.03123 0.03688 Eigenvalues --- 0.03811 0.04385 0.04748 0.05175 0.05503 Eigenvalues --- 0.06053 0.06320 0.06744 0.08884 0.09643 Eigenvalues --- 0.14629 0.15396 0.15957 0.15999 0.16001 Eigenvalues --- 0.16003 0.16013 0.16093 0.16694 0.17937 Eigenvalues --- 0.19303 0.20744 0.21215 0.21984 0.22014 Eigenvalues --- 0.23006 0.23714 0.25034 0.25371 0.26337 Eigenvalues --- 0.26609 0.27745 0.28455 0.28797 0.28943 Eigenvalues --- 0.32536 0.33694 0.34259 0.34791 0.34805 Eigenvalues --- 0.34810 0.34813 0.34814 0.34828 0.34874 Eigenvalues --- 0.34893 0.35402 0.35825 0.38379 0.39003 Eigenvalues --- 0.39938 0.41351 0.41450 0.41800 0.42126 Eigenvalues --- 0.46699 0.74950 0.96419 RFO step: Lambda=-1.68696418D-03 EMin= 3.59831996D-04 Quartic linear search produced a step of -0.09922. Iteration 1 RMS(Cart)= 0.11501305 RMS(Int)= 0.01367272 Iteration 2 RMS(Cart)= 0.04298639 RMS(Int)= 0.00054939 Iteration 3 RMS(Cart)= 0.00093053 RMS(Int)= 0.00004299 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92318 -0.00047 -0.00124 0.01040 0.00915 2.93233 R2 2.86752 -0.00018 0.00095 -0.00511 -0.00416 2.86336 R3 2.68917 -0.00009 0.00013 -0.00436 -0.00426 2.68491 R4 2.07871 0.00026 0.00044 -0.00202 -0.00159 2.07712 R5 2.92314 -0.00052 -0.00068 -0.00031 -0.00104 2.92210 R6 2.06330 0.00026 0.00029 -0.00089 -0.00060 2.06270 R7 2.06223 -0.00009 0.00006 -0.00021 -0.00015 2.06207 R8 2.88285 -0.00017 0.00032 -0.00151 -0.00119 2.88165 R9 2.87881 0.00002 0.00005 -0.00005 0.00000 2.87881 R10 2.06856 0.00017 0.00016 -0.00054 -0.00037 2.06818 R11 2.55160 -0.00002 -0.00027 0.00062 0.00036 2.55196 R12 2.26745 0.00300 0.00040 0.00065 0.00105 2.26850 R13 1.83343 0.00077 0.00014 0.00111 0.00125 1.83468 R14 2.54096 0.00042 0.00014 0.00112 0.00127 2.54222 R15 2.28204 -0.00204 -0.00024 -0.00067 -0.00086 2.28118 R16 1.83188 0.00140 0.00024 0.00164 0.00188 1.83376 R17 5.43737 -0.00155 0.00660 -0.04876 -0.04218 5.39519 R18 3.69889 -0.00062 0.00702 -0.04514 -0.03806 3.66083 R19 2.63663 -0.00159 0.00039 -0.00546 -0.00508 2.63154 R20 2.63474 0.00156 -0.00046 0.00666 0.00620 2.64094 R21 2.62940 0.00059 -0.00050 0.00523 0.00472 2.63412 R22 2.04820 0.00066 0.00024 0.00004 0.00027 2.04847 R23 2.62553 0.00057 0.00061 -0.00340 -0.00278 2.62275 R24 2.04775 0.00005 0.00002 -0.00003 -0.00000 2.04774 R25 2.62894 0.00094 -0.00032 0.00453 0.00422 2.63315 R26 2.04759 0.00005 0.00000 0.00014 0.00014 2.04773 R27 2.62525 0.00035 0.00076 -0.00458 -0.00382 2.62143 R28 2.04757 0.00020 0.00004 0.00020 0.00024 2.04781 R29 2.04714 0.00010 0.00008 -0.00046 -0.00038 2.04676 R30 1.83447 -0.00091 0.00013 -0.00376 -0.00358 1.83090 A1 1.94562 -0.00029 0.00242 -0.02269 -0.02023 1.92539 A2 1.97781 -0.00023 0.00137 -0.00558 -0.00425 1.97356 A3 1.88455 -0.00010 -0.00094 0.00072 -0.00016 1.88440 A4 1.86488 0.00070 -0.00122 0.01489 0.01369 1.87858 A5 1.87132 -0.00003 -0.00127 0.00978 0.00839 1.87971 A6 1.91699 -0.00004 -0.00055 0.00391 0.00327 1.92025 A7 2.03289 -0.00063 0.00014 0.00121 0.00124 2.03414 A8 1.87108 0.00039 -0.00052 0.00247 0.00197 1.87305 A9 1.92305 -0.00019 0.00124 -0.00896 -0.00767 1.91538 A10 1.85516 -0.00013 -0.00011 -0.00092 -0.00095 1.85421 A11 1.91281 0.00060 -0.00042 0.00409 0.00367 1.91647 A12 1.85947 -0.00001 -0.00047 0.00261 0.00213 1.86160 A13 1.90921 -0.00070 -0.00016 -0.00394 -0.00403 1.90517 A14 2.01403 0.00037 0.00014 0.00048 0.00046 2.01449 A15 1.91012 -0.00005 0.00041 -0.00131 -0.00088 1.90924 A16 1.90731 0.00013 0.00019 -0.00171 -0.00148 1.90582 A17 1.87867 0.00026 -0.00030 0.00156 0.00122 1.87989 A18 1.83923 0.00002 -0.00031 0.00537 0.00510 1.84433 A19 1.95924 -0.00072 -0.00022 -0.00045 -0.00066 1.95858 A20 2.17157 0.00001 -0.00003 0.00053 0.00051 2.17208 A21 2.15205 0.00071 0.00018 -0.00001 0.00018 2.15223 A22 1.87203 -0.00041 -0.00043 -0.00035 -0.00078 1.87125 A23 1.94876 0.00038 0.00013 -0.00089 -0.00074 1.94802 A24 2.20319 -0.00031 -0.00027 0.00203 0.00164 2.20483 A25 2.13082 -0.00008 0.00011 -0.00145 -0.00132 2.12950 A26 1.87785 0.00021 -0.00030 0.00361 0.00330 1.88116 A27 1.87441 0.00036 -0.00050 0.00814 0.00759 1.88200 A28 1.99969 0.00047 -0.00042 0.01062 0.01020 2.00989 A29 2.10127 -0.00065 -0.00380 0.02869 0.02493 2.12620 A30 2.11114 0.00016 0.00375 -0.03030 -0.02651 2.08463 A31 2.07075 0.00049 -0.00007 0.00148 0.00142 2.07217 A32 2.11031 -0.00017 0.00019 -0.00180 -0.00163 2.10868 A33 2.08324 0.00014 -0.00024 0.00260 0.00237 2.08561 A34 2.08962 0.00003 0.00005 -0.00080 -0.00074 2.08888 A35 2.09311 0.00028 -0.00006 0.00086 0.00079 2.09390 A36 2.09412 -0.00037 0.00000 -0.00096 -0.00095 2.09317 A37 2.09590 0.00010 0.00007 0.00005 0.00012 2.09602 A38 2.08730 -0.00001 -0.00003 0.00051 0.00048 2.08777 A39 2.09759 0.00009 0.00001 -0.00004 -0.00003 2.09756 A40 2.09828 -0.00008 0.00002 -0.00053 -0.00052 2.09776 A41 2.09994 -0.00051 -0.00005 -0.00084 -0.00089 2.09905 A42 2.09558 0.00005 0.00014 -0.00137 -0.00122 2.09435 A43 2.08766 0.00046 -0.00009 0.00219 0.00210 2.08976 A44 2.10497 -0.00007 0.00002 -0.00025 -0.00026 2.10471 A45 2.09443 -0.00037 0.00071 -0.00789 -0.00719 2.08724 A46 2.08368 0.00044 -0.00072 0.00801 0.00729 2.09097 A47 1.63744 0.00003 -0.00146 0.00115 -0.00052 1.63692 A48 1.89251 0.00033 -0.00072 0.00201 0.00126 1.89377 D1 -2.68276 0.00044 0.00160 0.00640 0.00794 -2.67482 D2 -0.60866 0.00017 0.00116 0.00780 0.00896 -0.59970 D3 1.40811 0.00029 0.00096 0.00762 0.00859 1.41671 D4 1.49583 -0.00009 0.00036 0.00763 0.00785 1.50368 D5 -2.71325 -0.00036 -0.00008 0.00904 0.00887 -2.70438 D6 -0.69648 -0.00025 -0.00027 0.00885 0.00851 -0.68798 D7 -0.63161 0.00018 0.00084 0.00578 0.00658 -0.62503 D8 1.44249 -0.00009 0.00040 0.00719 0.00760 1.45010 D9 -2.82393 0.00002 0.00021 0.00701 0.00724 -2.81669 D10 2.15004 -0.00057 0.01231 -0.28251 -0.27015 1.87989 D11 -0.98368 -0.00098 0.00630 -0.26290 -0.25656 -1.24023 D12 -1.96355 -0.00056 0.01474 -0.29371 -0.27906 -2.24261 D13 1.18591 -0.00097 0.00873 -0.27410 -0.26546 0.92045 D14 0.09092 -0.00027 0.01289 -0.27664 -0.26371 -0.17279 D15 -3.04280 -0.00068 0.00688 -0.25703 -0.25011 2.99027 D16 -0.65696 -0.00034 0.00115 -0.02347 -0.02234 -0.67930 D17 -0.73365 0.00028 0.00075 -0.01913 -0.01839 -0.75205 D18 -2.80669 -0.00032 -0.00193 -0.00179 -0.00373 -2.81042 D19 -2.88338 0.00030 -0.00234 0.00254 0.00022 -2.88316 D20 1.45226 -0.00065 0.00048 -0.02352 -0.02309 1.42917 D21 1.37557 -0.00003 0.00008 -0.01918 -0.01914 1.35643 D22 2.81404 0.00003 -0.00252 0.04157 0.03907 2.85310 D23 -1.31050 -0.00008 -0.00230 0.03648 0.03420 -1.27630 D24 0.75971 0.00016 -0.00230 0.04275 0.04044 0.80015 D25 0.73132 0.00001 -0.00187 0.03836 0.03649 0.76781 D26 2.88996 -0.00010 -0.00164 0.03326 0.03163 2.92159 D27 -1.32301 0.00013 -0.00164 0.03953 0.03787 -1.28514 D28 -1.27169 -0.00020 -0.00106 0.03380 0.03272 -1.23897 D29 0.88696 -0.00032 -0.00084 0.02870 0.02785 0.91481 D30 2.95717 -0.00008 -0.00084 0.03497 0.03409 2.99126 D31 -2.07358 0.00033 -0.00342 0.04609 0.04262 -2.03096 D32 1.04126 -0.00006 -0.00534 0.04934 0.04395 1.08521 D33 1.98932 0.00026 -0.00362 0.04947 0.04591 2.03523 D34 -1.17902 -0.00012 -0.00554 0.05272 0.04724 -1.13178 D35 0.00037 0.00003 -0.00319 0.04322 0.04003 0.04040 D36 3.11521 -0.00035 -0.00511 0.04647 0.04136 -3.12662 D37 -2.81863 -0.00017 0.00079 -0.04455 -0.04379 -2.86242 D38 0.35387 0.00017 0.00206 -0.03316 -0.03113 0.32274 D39 -0.65898 -0.00072 0.00083 -0.05082 -0.05000 -0.70898 D40 2.51351 -0.00038 0.00210 -0.03942 -0.03734 2.47618 D41 1.35540 -0.00034 0.00041 -0.04704 -0.04663 1.30877 D42 -1.75529 -0.00001 0.00168 -0.03564 -0.03397 -1.78925 D43 -3.07819 -0.00180 -0.01441 -0.03106 -0.04547 -3.12366 D44 0.08980 -0.00141 -0.01251 -0.03427 -0.04679 0.04301 D45 3.09750 0.00137 0.01004 0.12108 0.13111 -3.05457 D46 -0.07351 0.00104 0.00882 0.11031 0.11914 0.04563 D47 0.15532 0.00012 -0.00092 0.01265 0.01176 0.16708 D48 0.19521 -0.00021 -0.00063 0.00820 0.00752 0.20273 D49 -2.95237 0.00048 0.00047 0.02513 0.02563 -2.92674 D50 -2.91248 0.00015 0.00076 0.02068 0.02139 -2.89110 D51 -0.00171 -0.00001 -0.00111 0.02018 0.01907 0.01736 D52 -3.13031 -0.00028 -0.00594 0.03155 0.02568 -3.10463 D53 0.01827 -0.00029 -0.00636 0.03166 0.02535 0.04361 D54 0.00359 0.00012 -0.00019 0.01225 0.01205 0.01564 D55 -3.13102 0.00011 -0.00061 0.01235 0.01172 -3.11930 D56 3.13249 0.00023 0.00569 -0.02951 -0.02378 3.10871 D57 -0.02445 0.00011 0.00644 -0.03948 -0.03297 -0.05742 D58 -0.00137 -0.00017 -0.00033 -0.01037 -0.01072 -0.01208 D59 3.12488 -0.00029 0.00042 -0.02033 -0.01990 3.10497 D60 -0.00378 0.00005 0.00046 -0.00514 -0.00467 -0.00844 D61 -3.13395 -0.00013 -0.00075 -0.00058 -0.00133 -3.13528 D62 3.13081 0.00006 0.00089 -0.00523 -0.00432 3.12648 D63 0.00064 -0.00012 -0.00033 -0.00067 -0.00099 -0.00035 D64 0.00168 -0.00017 -0.00021 -0.00402 -0.00424 -0.00256 D65 -3.13186 -0.00019 -0.00116 0.00394 0.00277 -3.12909 D66 3.13184 0.00000 0.00101 -0.00860 -0.00759 3.12424 D67 -0.00170 -0.00001 0.00006 -0.00064 -0.00058 -0.00228 D68 0.00052 0.00012 -0.00031 0.00588 0.00556 0.00608 D69 -3.13553 0.00009 -0.00050 0.00871 0.00822 -3.12731 D70 3.13405 0.00014 0.00064 -0.00208 -0.00145 3.13260 D71 -0.00199 0.00010 0.00045 0.00075 0.00121 -0.00078 D72 -0.00067 0.00005 0.00059 0.00141 0.00200 0.00133 D73 -3.12700 0.00018 -0.00017 0.01145 0.01133 -3.11567 D74 3.13541 0.00009 0.00078 -0.00142 -0.00066 3.13474 D75 0.00907 0.00021 0.00002 0.00862 0.00867 0.01774 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.559059 0.001800 NO RMS Displacement 0.153804 0.001200 NO Predicted change in Energy=-1.306864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150976 -0.797768 -0.044784 2 6 0 0.065539 -0.448032 1.451425 3 6 0 1.530014 -0.269117 1.914425 4 6 0 1.545760 0.456093 3.255751 5 8 0 2.153851 1.659400 3.178569 6 1 0 2.137595 2.047161 4.068493 7 8 0 1.053565 0.029584 4.264161 8 6 0 2.340920 -1.553580 2.029930 9 8 0 3.461552 -1.368971 2.750970 10 1 0 3.971597 -2.194007 2.722427 11 8 0 2.076980 -2.614396 1.517868 12 1 0 2.065769 0.354819 1.192305 13 1 0 -0.432071 0.505485 1.637530 14 1 0 -0.432765 -1.188722 2.078957 15 6 0 -1.510874 -0.314686 -0.506536 16 6 0 -1.651775 0.779448 -1.356373 17 6 0 -2.914824 1.233038 -1.733155 18 6 0 -4.051142 0.585898 -1.268120 19 6 0 -3.919840 -0.517831 -0.427811 20 6 0 -2.661528 -0.964209 -0.051351 21 1 0 -2.567453 -1.837377 0.582551 22 1 0 -4.802612 -1.035798 -0.071820 23 1 0 -5.034419 0.928489 -1.568149 24 1 0 -3.007655 2.082203 -2.399885 25 1 0 -0.767164 1.279686 -1.733582 26 8 0 -0.077726 -2.192232 -0.306987 27 1 0 0.671896 -2.558752 0.185390 28 1 0 0.610125 -0.264054 -0.631331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551720 0.000000 3 C 2.635090 1.546307 0.000000 4 C 3.917220 2.502816 1.524904 0.000000 5 O 4.662607 3.432978 2.388809 1.350437 0.000000 6 H 5.500020 4.167547 3.220917 1.882104 0.970869 7 O 4.549993 3.019237 2.416088 1.200439 2.246205 8 C 3.329449 2.595046 1.523402 2.484694 3.417252 9 O 4.603572 3.750980 2.374937 2.693682 3.326252 10 H 5.157766 4.463313 3.212382 3.632100 4.284975 11 O 3.271973 2.956931 2.440648 3.567959 4.585757 12 H 2.787975 2.170860 1.094435 2.130370 2.378010 13 H 2.146546 1.091533 2.127547 2.555953 3.223866 14 H 2.177734 1.091203 2.173762 2.829279 4.001440 15 C 1.515224 2.517234 3.887175 4.908351 5.559426 16 C 2.541707 3.512777 4.682029 5.621431 5.985216 17 C 3.822778 4.674410 5.942887 6.737184 7.070947 18 C 4.315366 5.041032 6.481431 7.197748 7.708917 19 C 3.798607 4.406773 5.937074 6.662578 7.391620 20 C 2.516073 3.156212 4.681502 5.536737 6.364243 21 H 2.704385 3.101269 4.585037 5.415213 6.423198 22 H 4.657801 5.134651 6.680953 7.321223 8.137660 23 H 5.398946 6.084588 7.526910 8.172633 8.645044 24 H 4.690560 5.538881 6.688230 7.440702 7.611771 25 H 2.747279 3.717886 4.580805 5.560699 5.727630 26 O 1.420791 2.480882 3.349309 4.726779 5.653681 27 H 1.957336 2.534888 2.994722 4.390905 5.380345 28 H 1.099164 2.160624 2.706861 4.062442 4.538514 6 7 8 9 10 6 H 0.000000 7 O 2.298700 0.000000 8 C 4.142755 3.025802 0.000000 9 O 3.893416 3.169244 1.345287 0.000000 10 H 4.812791 3.979474 1.883828 0.970384 0.000000 11 O 5.314082 3.947167 1.207146 2.233532 2.284133 12 H 3.337909 3.250636 2.102216 2.710923 3.531284 13 H 3.858696 3.054961 3.476091 4.462470 5.277931 14 H 4.586495 2.910080 2.798008 3.955983 4.563229 15 C 6.310351 5.427192 4.775440 6.037208 6.634420 16 C 6.737625 6.282640 5.731639 6.901600 7.556478 17 C 7.736204 7.291380 7.039098 8.218030 8.889300 18 C 8.301518 7.548090 7.504196 8.741578 9.381721 19 C 7.967965 6.859229 6.805173 8.081711 8.660736 20 C 7.005216 5.780414 5.450099 6.746033 7.294149 21 H 7.027013 5.491045 5.125190 6.424201 6.889516 22 H 8.649469 7.364142 7.464282 8.739312 9.280949 23 H 9.190264 8.478645 8.573358 9.803808 10.453103 24 H 8.265273 8.069465 7.838969 8.960611 9.655776 25 H 6.533814 6.391458 5.643723 6.708847 7.374172 26 O 6.482663 5.206888 3.423289 4.749248 5.057111 27 H 6.200096 4.845774 2.682972 3.972400 4.178232 28 H 5.455569 4.924297 3.426491 4.559763 5.125613 11 12 13 14 15 11 O 0.000000 12 H 2.987031 0.000000 13 H 4.005410 2.541679 0.000000 14 H 2.940439 3.067791 1.750770 0.000000 15 C 4.718005 4.015802 2.536437 2.934455 0.000000 16 C 5.803710 4.527273 3.244409 4.142604 1.392553 17 C 7.091545 5.842593 4.249107 5.153420 2.423040 18 C 7.453690 6.597249 4.641869 5.238784 2.800719 19 C 6.644027 6.262093 4.180591 4.346685 2.418798 20 C 5.257283 5.062989 3.159557 3.091279 1.397526 21 H 4.800972 5.161809 3.340934 2.686425 2.149665 22 H 7.235182 7.120849 4.939541 4.872863 3.397723 23 H 8.523352 7.639495 5.624670 6.241729 3.884312 24 H 7.953637 6.451923 5.041864 6.114657 3.401500 25 H 5.815923 4.176327 3.475064 4.554153 2.144940 26 O 2.855009 3.651016 3.344306 2.612625 2.370424 27 H 1.937229 3.383143 3.566091 2.585122 3.206100 28 H 3.506398 2.414033 2.612679 3.047669 2.125270 16 17 18 19 20 16 C 0.000000 17 C 1.393916 0.000000 18 C 2.408778 1.387900 0.000000 19 C 2.772955 2.404064 1.393405 0.000000 20 C 2.400630 2.778582 2.411304 1.387200 0.000000 21 H 3.383144 3.861426 3.390956 2.142658 1.083099 22 H 3.856549 3.386945 2.150754 1.083654 2.142378 23 H 3.392542 2.147711 1.083614 2.152789 3.393168 24 H 2.150465 1.083618 2.146785 3.388412 3.862129 25 H 1.084003 2.148167 3.388585 3.856874 3.384315 26 O 3.522743 4.670713 4.942653 4.192858 2.872181 27 H 4.349719 5.560850 5.857355 5.062155 3.702747 28 H 2.594373 3.985043 4.780725 4.541630 3.395631 21 22 23 24 25 21 H 0.000000 22 H 2.463060 0.000000 23 H 4.285026 2.480153 0.000000 24 H 4.944877 4.285288 2.476008 0.000000 25 H 4.280374 4.940422 4.284878 2.471395 0.000000 26 O 2.667572 4.870029 5.991513 5.588873 3.816374 27 H 3.342380 5.688215 6.913594 6.462291 4.526252 28 H 3.747780 5.496032 5.844712 4.660583 2.344145 26 27 28 26 O 0.000000 27 H 0.968868 0.000000 28 H 2.072729 2.436490 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643775 0.752361 0.499180 2 6 0 0.371517 -0.135375 -0.268247 3 6 0 1.798887 -0.219831 0.320439 4 6 0 2.521858 -1.415871 -0.289590 5 8 0 2.835059 -2.349124 0.634869 6 1 0 3.303332 -3.064048 0.174226 7 8 0 2.765435 -1.538166 -1.458678 8 6 0 2.654948 1.027522 0.141483 9 8 0 3.957570 0.769649 0.357060 10 1 0 4.438394 1.611079 0.307581 11 8 0 2.256221 2.137861 -0.114186 12 1 0 1.737282 -0.383627 1.400792 13 1 0 -0.020538 -1.154065 -0.265528 14 1 0 0.420107 0.178386 -1.312237 15 6 0 -2.057583 0.263736 0.257730 16 6 0 -2.787373 -0.390459 1.246993 17 6 0 -4.070415 -0.870065 0.988568 18 6 0 -4.639036 -0.688857 -0.264468 19 6 0 -3.921514 -0.023915 -1.256734 20 6 0 -2.643235 0.448520 -0.997637 21 1 0 -2.101597 0.985463 -1.766679 22 1 0 -4.364729 0.132632 -2.233136 23 1 0 -5.640688 -1.050067 -0.465565 24 1 0 -4.627768 -1.371851 1.770741 25 1 0 -2.353248 -0.522116 2.231505 26 8 0 -0.589451 2.119363 0.115773 27 1 0 0.340402 2.380587 0.039358 28 1 0 -0.435306 0.654369 1.573936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0030865 0.2637355 0.2350660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1080.0423247064 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.30D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997574 -0.069524 -0.003535 0.000871 Ang= -7.98 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) = -802.802959106 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0038 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 0.000778774 0.000667288 0.000486720 2 6 0.000615014 0.000266419 -0.000551502 3 6 -0.000765102 -0.000640782 -0.000326665 4 6 0.001137834 0.000794300 -0.000532282 5 8 0.000644281 -0.000387267 -0.000722907 6 1 -0.000876030 0.000283665 0.000088678 7 8 -0.000954754 -0.000901947 0.001520243 8 6 0.000809992 -0.001214585 -0.000155615 9 8 0.000631160 0.001470613 -0.001636590 10 1 -0.000756577 -0.000861648 0.001036610 11 8 -0.001427905 0.001626956 -0.001206874 12 1 0.000343522 -0.000224490 0.000046261 13 1 -0.000205233 0.000394456 0.000154041 14 1 -0.000320656 -0.000207171 -0.000284054 15 6 -0.002837354 -0.002050722 0.001488434 16 6 0.000940050 0.000186799 0.001074414 17 6 0.001333495 -0.000348065 -0.000306615 18 6 -0.000894068 -0.000662655 0.000120934 19 6 -0.001088788 0.000515833 -0.000640856 20 6 -0.000039290 -0.000358346 -0.000414252 21 1 0.000532457 0.000138322 -0.000106485 22 1 -0.000184119 0.000070908 0.000047382 23 1 -0.000040904 0.000133367 0.000245452 24 1 0.000289642 0.000099763 0.000032554 25 1 0.000573499 0.000546982 -0.000283400 26 8 0.000400829 0.000825437 0.000363375 27 1 0.000680437 -0.000272748 0.001186193 28 1 0.000679796 0.000109318 -0.000723194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837354 RMS 0.000809078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004383252 RMS 0.000642153 Search for a local minimum. Step number 20 out of a maximum of 163 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 19 20 DE= -1.14D-03 DEPred=-1.31D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 2.1125D+00 2.1248D+00 Trust test= 8.75D-01 RLast= 7.08D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.00247 0.00339 0.00458 0.00886 Eigenvalues --- 0.01202 0.01321 0.01494 0.01684 0.01758 Eigenvalues --- 0.01764 0.01765 0.01765 0.01767 0.01773 Eigenvalues --- 0.01793 0.01937 0.02262 0.03134 0.03615 Eigenvalues --- 0.03862 0.04435 0.04743 0.05202 0.05493 Eigenvalues --- 0.06061 0.06265 0.06668 0.08892 0.09482 Eigenvalues --- 0.14610 0.15439 0.15905 0.15998 0.15999 Eigenvalues --- 0.16006 0.16008 0.16098 0.16702 0.17908 Eigenvalues --- 0.19303 0.20677 0.21251 0.21990 0.22017 Eigenvalues --- 0.23686 0.24761 0.25034 0.25465 0.26421 Eigenvalues --- 0.26468 0.27750 0.28472 0.28741 0.28956 Eigenvalues --- 0.32419 0.33743 0.34149 0.34799 0.34808 Eigenvalues --- 0.34813 0.34814 0.34817 0.34824 0.34843 Eigenvalues --- 0.34893 0.35409 0.35881 0.38267 0.38932 Eigenvalues --- 0.39915 0.41385 0.41465 0.41798 0.41908 Eigenvalues --- 0.46743 0.74784 0.95112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-9.68904494D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16232 -1.16232 Iteration 1 RMS(Cart)= 0.11647856 RMS(Int)= 0.03771013 Iteration 2 RMS(Cart)= 0.12020781 RMS(Int)= 0.00433104 Iteration 3 RMS(Cart)= 0.00726124 RMS(Int)= 0.00017130 Iteration 4 RMS(Cart)= 0.00002337 RMS(Int)= 0.00017071 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93233 -0.00115 0.01063 -0.00494 0.00557 2.93789 R2 2.86336 0.00034 -0.00483 0.00338 -0.00146 2.86190 R3 2.68491 -0.00089 -0.00495 -0.00265 -0.00761 2.67730 R4 2.07712 0.00091 -0.00184 0.00339 0.00154 2.07866 R5 2.92210 -0.00027 -0.00121 -0.00081 -0.00220 2.91990 R6 2.06270 0.00046 -0.00070 0.00243 0.00174 2.06443 R7 2.06207 0.00012 -0.00018 0.00092 0.00074 2.06281 R8 2.88165 0.00021 -0.00139 0.00259 0.00121 2.88286 R9 2.87881 -0.00043 0.00000 -0.00221 -0.00230 2.87651 R10 2.06818 0.00001 -0.00043 0.00005 -0.00039 2.06780 R11 2.55196 -0.00016 0.00042 0.00029 0.00070 2.55266 R12 2.26850 0.00199 0.00122 0.00091 0.00213 2.27063 R13 1.83468 0.00021 0.00145 -0.00073 0.00072 1.83540 R14 2.54222 -0.00034 0.00147 -0.00104 0.00043 2.54265 R15 2.28118 -0.00116 -0.00100 0.00020 -0.00073 2.28044 R16 1.83376 0.00030 0.00218 -0.00206 0.00013 1.83389 R17 5.39519 -0.00075 -0.04903 0.03881 -0.01034 5.38485 R18 3.66083 -0.00103 -0.04424 0.03924 -0.00470 3.65613 R19 2.63154 -0.00071 -0.00591 0.00327 -0.00261 2.62894 R20 2.64094 0.00007 0.00721 -0.00555 0.00169 2.64263 R21 2.63412 -0.00078 0.00549 -0.00461 0.00088 2.63500 R22 2.04847 0.00082 0.00032 0.00172 0.00204 2.05051 R23 2.62275 0.00117 -0.00323 0.00399 0.00072 2.62347 R24 2.04774 0.00003 -0.00001 0.00007 0.00006 2.04780 R25 2.63315 -0.00009 0.00490 -0.00272 0.00214 2.63530 R26 2.04773 0.00001 0.00017 -0.00002 0.00015 2.04788 R27 2.62143 0.00138 -0.00444 0.00517 0.00074 2.62216 R28 2.04781 0.00013 0.00028 -0.00001 0.00027 2.04807 R29 2.04676 -0.00013 -0.00045 0.00015 -0.00030 2.04647 R30 1.83090 0.00026 -0.00416 0.00548 0.00162 1.83251 A1 1.92539 0.00024 -0.02352 0.00353 -0.01982 1.90557 A2 1.97356 0.00011 -0.00494 0.00558 0.00028 1.97383 A3 1.88440 -0.00014 -0.00018 0.00229 0.00225 1.88665 A4 1.87858 -0.00012 0.01591 -0.00761 0.00839 1.88697 A5 1.87971 -0.00008 0.00976 -0.00516 0.00435 1.88406 A6 1.92025 -0.00002 0.00380 0.00088 0.00455 1.92481 A7 2.03414 -0.00045 0.00144 0.00341 0.00445 2.03859 A8 1.87305 0.00013 0.00229 -0.00247 -0.00001 1.87304 A9 1.91538 -0.00013 -0.00891 0.00169 -0.00716 1.90821 A10 1.85421 0.00006 -0.00111 0.00251 0.00161 1.85582 A11 1.91647 0.00047 0.00426 -0.00122 0.00308 1.91955 A12 1.86160 -0.00006 0.00248 -0.00473 -0.00233 1.85927 A13 1.90517 -0.00076 -0.00468 0.00029 -0.00420 1.90098 A14 2.01449 0.00051 0.00053 0.00313 0.00298 2.01747 A15 1.90924 0.00010 -0.00103 0.00276 0.00189 1.91113 A16 1.90582 0.00030 -0.00172 0.00115 -0.00025 1.90557 A17 1.87989 0.00022 0.00142 -0.00206 -0.00076 1.87913 A18 1.84433 -0.00035 0.00593 -0.00574 0.00029 1.84462 A19 1.95858 -0.00053 -0.00076 0.00029 -0.00048 1.95810 A20 2.17208 -0.00006 0.00060 -0.00100 -0.00042 2.17166 A21 2.15223 0.00058 0.00020 0.00047 0.00066 2.15289 A22 1.87125 -0.00040 -0.00090 0.00013 -0.00078 1.87047 A23 1.94802 -0.00012 -0.00086 -0.00178 -0.00238 1.94564 A24 2.20483 -0.00048 0.00191 -0.00186 -0.00066 2.20417 A25 2.12950 0.00060 -0.00153 0.00486 0.00357 2.13307 A26 1.88116 -0.00055 0.00384 -0.00495 -0.00111 1.88004 A27 1.88200 0.00016 0.00882 -0.00124 0.00722 1.88922 A28 2.00989 0.00027 0.01185 0.00229 0.01390 2.02379 A29 2.12620 -0.00438 0.02897 -0.02469 0.00391 2.13010 A30 2.08463 0.00371 -0.03082 0.02209 -0.00905 2.07558 A31 2.07217 0.00068 0.00165 0.00210 0.00355 2.07572 A32 2.10868 -0.00014 -0.00190 -0.00002 -0.00185 2.10682 A33 2.08561 0.00024 0.00276 0.00105 0.00378 2.08938 A34 2.08888 -0.00010 -0.00086 -0.00105 -0.00194 2.08694 A35 2.09390 0.00028 0.00092 -0.00033 0.00058 2.09448 A36 2.09317 -0.00044 -0.00110 -0.00060 -0.00170 2.09147 A37 2.09602 0.00016 0.00014 0.00093 0.00107 2.09709 A38 2.08777 -0.00012 0.00055 -0.00022 0.00028 2.08805 A39 2.09756 0.00011 -0.00003 0.00001 -0.00002 2.09754 A40 2.09776 0.00000 -0.00060 0.00038 -0.00022 2.09754 A41 2.09905 -0.00033 -0.00104 0.00060 -0.00043 2.09862 A42 2.09435 0.00003 -0.00142 0.00041 -0.00102 2.09333 A43 2.08976 0.00030 0.00244 -0.00098 0.00145 2.09121 A44 2.10471 -0.00037 -0.00030 -0.00182 -0.00206 2.10265 A45 2.08724 -0.00037 -0.00836 -0.00095 -0.00936 2.07789 A46 2.09097 0.00074 0.00847 0.00286 0.01127 2.10224 A47 1.63692 -0.00014 -0.00060 -0.01457 -0.01575 1.62118 A48 1.89377 -0.00002 0.00146 -0.00469 -0.00333 1.89044 D1 -2.67482 0.00012 0.00923 0.01259 0.02167 -2.65315 D2 -0.59970 0.00001 0.01041 0.01614 0.02657 -0.57313 D3 1.41671 -0.00005 0.00999 0.01007 0.02014 1.43685 D4 1.50368 0.00003 0.00912 0.01604 0.02478 1.52846 D5 -2.70438 -0.00007 0.01031 0.01959 0.02968 -2.67470 D6 -0.68798 -0.00014 0.00989 0.01352 0.02325 -0.66473 D7 -0.62503 0.00008 0.00765 0.00969 0.01723 -0.60780 D8 1.45010 -0.00003 0.00884 0.01324 0.02213 1.47222 D9 -2.81669 -0.00009 0.00841 0.00717 0.01570 -2.80099 D10 1.87989 -0.00054 -0.31400 -0.09493 -0.40871 1.47119 D11 -1.24023 -0.00063 -0.29820 -0.06732 -0.36539 -1.60562 D12 -2.24261 -0.00033 -0.32435 -0.09080 -0.41536 -2.65797 D13 0.92045 -0.00042 -0.30855 -0.06319 -0.37204 0.54842 D14 -0.17279 -0.00046 -0.30651 -0.09662 -0.40301 -0.57580 D15 2.99027 -0.00055 -0.29071 -0.06900 -0.35969 2.63058 D16 -0.67930 -0.00035 -0.02597 -0.00781 -0.03378 -0.71309 D17 -0.75205 0.00035 -0.02138 -0.00260 -0.02397 -0.77601 D18 -2.81042 -0.00063 -0.00433 -0.01051 -0.01481 -2.82523 D19 -2.88316 0.00006 0.00026 -0.00529 -0.00500 -2.88816 D20 1.42917 -0.00046 -0.02684 -0.00047 -0.02743 1.40174 D21 1.35643 0.00024 -0.02225 0.00475 -0.01762 1.33881 D22 2.85310 -0.00017 0.04541 0.00585 0.05142 2.90453 D23 -1.27630 -0.00001 0.03975 0.00988 0.04991 -1.22639 D24 0.80015 -0.00005 0.04701 0.00658 0.05369 0.85384 D25 0.76781 -0.00010 0.04241 0.00504 0.04747 0.81528 D26 2.92159 0.00006 0.03676 0.00907 0.04595 2.96754 D27 -1.28514 0.00001 0.04401 0.00577 0.04973 -1.23541 D28 -1.23897 -0.00029 0.03803 0.00984 0.04782 -1.19115 D29 0.91481 -0.00013 0.03237 0.01387 0.04631 0.96111 D30 2.99126 -0.00018 0.03963 0.01057 0.05008 3.04134 D31 -2.03096 0.00052 0.04954 0.04890 0.09820 -1.93276 D32 1.08521 -0.00004 0.05108 0.03871 0.08956 1.17477 D33 2.03523 0.00019 0.05336 0.04393 0.09752 2.13275 D34 -1.13178 -0.00036 0.05491 0.03374 0.08888 -1.04290 D35 0.04040 0.00034 0.04653 0.05117 0.09771 0.13811 D36 -3.12662 -0.00021 0.04807 0.04099 0.08906 -3.03755 D37 -2.86242 0.00003 -0.05090 -0.00031 -0.05124 -2.91366 D38 0.32274 -0.00009 -0.03618 -0.03212 -0.06829 0.25445 D39 -0.70898 -0.00037 -0.05812 0.00327 -0.05484 -0.76382 D40 2.47618 -0.00048 -0.04340 -0.02854 -0.07188 2.40430 D41 1.30877 -0.00016 -0.05420 -0.00156 -0.05569 1.25308 D42 -1.78925 -0.00027 -0.03948 -0.03338 -0.07273 -1.86199 D43 -3.12366 -0.00105 -0.05285 0.01958 -0.03328 3.12624 D44 0.04301 -0.00049 -0.05438 0.02965 -0.02472 0.01829 D45 -3.05457 -0.00134 0.15239 -0.19469 -0.04229 -3.09687 D46 0.04563 -0.00126 0.13848 -0.16464 -0.02617 0.01946 D47 0.16708 0.00024 0.01367 0.02532 0.03914 0.20622 D48 0.20273 -0.00008 0.00874 0.02335 0.03199 0.23472 D49 -2.92674 0.00014 0.02979 -0.00940 0.02054 -2.90620 D50 -2.89110 -0.00019 0.02486 -0.01136 0.01339 -2.87770 D51 0.01736 -0.00017 0.02217 -0.00731 0.01481 0.03217 D52 -3.10463 -0.00023 0.02985 0.00380 0.03405 -3.07058 D53 0.04361 -0.00017 0.02946 0.00695 0.03674 0.08036 D54 0.01564 -0.00010 0.01401 -0.02338 -0.00942 0.00622 D55 -3.11930 -0.00005 0.01362 -0.02024 -0.00673 -3.12603 D56 3.10871 0.00007 -0.02764 -0.00470 -0.03202 3.07669 D57 -0.05742 0.00006 -0.03832 -0.00005 -0.03803 -0.09545 D58 -0.01208 0.00005 -0.01245 0.02240 0.00992 -0.00216 D59 3.10497 0.00003 -0.02314 0.02705 0.00391 3.10888 D60 -0.00844 0.00012 -0.00542 0.00785 0.00248 -0.00596 D61 -3.13528 -0.00003 -0.00155 0.00732 0.00576 -3.12952 D62 3.12648 0.00006 -0.00502 0.00470 -0.00018 3.12630 D63 -0.00035 -0.00009 -0.00115 0.00417 0.00309 0.00274 D64 -0.00256 -0.00006 -0.00493 0.00909 0.00412 0.00155 D65 -3.12909 -0.00021 0.00322 -0.00352 -0.00033 -3.12941 D66 3.12424 0.00008 -0.00882 0.00961 0.00080 3.12505 D67 -0.00228 -0.00006 -0.00067 -0.00300 -0.00364 -0.00592 D68 0.00608 -0.00000 0.00647 -0.01005 -0.00360 0.00248 D69 -3.12731 -0.00007 0.00956 -0.01367 -0.00406 -3.13137 D70 3.13260 0.00015 -0.00169 0.00256 0.00084 3.13344 D71 -0.00078 0.00008 0.00140 -0.00107 0.00038 -0.00040 D72 0.00133 0.00000 0.00232 -0.00588 -0.00351 -0.00217 D73 -3.11567 0.00003 0.01317 -0.01049 0.00288 -3.11278 D74 3.13474 0.00007 -0.00077 -0.00226 -0.00306 3.13169 D75 0.01774 0.00010 0.01008 -0.00687 0.00333 0.02108 Item Value Threshold Converged? Maximum Force 0.004383 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.958235 0.001800 NO RMS Displacement 0.227528 0.001200 NO Predicted change in Energy=-8.014586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186658 -0.925585 -0.010476 2 6 0 0.074522 -0.408101 1.432085 3 6 0 1.551112 -0.255921 1.861027 4 6 0 1.610958 0.565117 3.145392 5 8 0 2.154652 1.785483 2.945923 6 1 0 2.144111 2.247206 3.800339 7 8 0 1.192256 0.194276 4.208841 8 6 0 2.314535 -1.557201 2.063268 9 8 0 3.482450 -1.349577 2.698307 10 1 0 3.939981 -2.203056 2.761675 11 8 0 1.969387 -2.652704 1.693119 12 1 0 2.100693 0.292831 1.090200 13 1 0 -0.371013 0.586599 1.506383 14 1 0 -0.457680 -1.040788 2.144859 15 6 0 -1.514649 -0.386447 -0.499699 16 6 0 -1.632886 0.875571 -1.073021 17 6 0 -2.881538 1.378279 -1.436953 18 6 0 -4.023167 0.614645 -1.234792 19 6 0 -3.912628 -0.653556 -0.665415 20 6 0 -2.669354 -1.149507 -0.299754 21 1 0 -2.576548 -2.144287 0.118054 22 1 0 -4.799591 -1.257721 -0.514119 23 1 0 -4.993791 0.997948 -1.526943 24 1 0 -2.956008 2.358559 -1.892809 25 1 0 -0.743717 1.472573 -1.247294 26 8 0 -0.227120 -2.339254 -0.094890 27 1 0 0.511298 -2.696649 0.422189 28 1 0 0.602733 -0.526963 -0.664631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554667 0.000000 3 C 2.640231 1.545144 0.000000 4 C 3.925955 2.498642 1.525542 0.000000 5 O 4.644558 3.380896 2.389266 1.350809 0.000000 6 H 5.479179 4.116125 3.221526 1.882188 0.971250 7 O 4.578005 3.053287 2.417372 1.201565 2.247912 8 C 3.309882 2.595473 1.522184 2.483998 3.460951 9 O 4.580352 3.755485 2.372170 2.714484 3.413644 10 H 5.132826 4.464465 3.210794 3.637907 4.373762 11 O 3.245567 2.949050 2.438794 3.548512 4.615338 12 H 2.815670 2.171073 1.094231 2.130210 2.382149 13 H 2.149780 1.092451 2.128421 2.571968 3.144611 14 H 2.175361 1.091595 2.175276 2.803438 3.931131 15 C 1.514453 2.501543 3.871556 4.895056 5.482094 16 C 2.542585 3.292204 4.475126 5.330470 5.596900 17 C 3.821650 4.490081 5.761568 6.468511 6.688694 18 C 4.311619 4.994926 6.435414 7.136654 7.550806 19 C 3.792861 4.511886 6.032700 6.820368 7.470111 20 C 2.509502 3.328333 4.824915 5.755870 6.513035 21 H 2.685764 3.430625 4.862248 5.834454 6.769357 22 H 4.652217 5.316629 6.853930 7.603282 8.342330 23 H 5.395200 6.034950 7.475713 8.101899 8.469178 24 H 4.690211 5.281424 6.421909 7.032573 7.061203 25 H 2.755213 3.374244 4.232681 5.065931 5.107007 26 O 1.416764 2.480321 3.365709 4.723699 5.650915 27 H 1.952180 2.539313 3.018049 4.389100 5.399940 28 H 1.099980 2.165491 2.711426 4.089673 4.559820 6 7 8 9 10 6 H 0.000000 7 O 2.299440 0.000000 8 C 4.185687 2.988421 0.000000 9 O 3.992803 3.148044 1.345514 0.000000 10 H 4.910071 3.923197 1.883342 0.970451 0.000000 11 O 5.336668 3.877896 1.206758 2.235599 2.286315 12 H 3.341605 3.249752 2.101239 2.681933 3.522252 13 H 3.787571 3.146586 3.481115 4.474219 5.286076 14 H 4.507864 2.916795 2.821084 3.990775 4.590289 15 C 6.230006 5.462135 4.754167 6.010479 6.609812 16 C 6.316386 6.028570 5.597929 6.733562 7.432340 17 C 7.310363 7.062057 6.918653 8.064857 8.774255 18 C 8.127307 7.550529 7.467300 8.698374 9.344672 19 C 8.064829 7.108940 6.858560 8.153910 8.706857 20 C 7.177595 6.086478 5.530754 6.846393 7.359730 21 H 7.424894 6.033846 5.296340 6.633304 7.032591 22 H 8.894609 7.766394 7.572543 8.883711 9.381077 23 H 8.993900 8.474213 8.534051 9.757575 10.413979 24 H 7.644315 7.689106 7.665660 8.733977 9.488267 25 H 5.866704 5.928865 5.430677 6.433723 7.177681 26 O 6.467701 5.191869 3.424801 4.747875 5.054033 27 H 6.206422 4.812471 2.691309 3.977821 4.180035 28 H 5.477939 4.961698 3.381284 4.503200 5.068143 11 12 13 14 15 11 O 0.000000 12 H 3.009473 0.000000 13 H 4.000678 2.523655 0.000000 14 H 2.948389 3.071827 1.750301 0.000000 15 C 4.699242 4.007479 2.505810 2.922162 0.000000 16 C 5.751228 4.354161 2.886028 3.925340 1.391174 17 C 7.041140 5.690986 3.948762 4.955437 2.420969 18 C 7.426905 6.558262 4.566515 5.184129 2.799144 19 C 6.645101 6.335444 4.335635 4.470375 2.418494 20 C 5.267738 5.173553 3.399790 3.298402 1.398422 21 H 4.837855 5.362946 3.774862 3.132930 2.144587 22 H 7.255132 7.252032 5.205406 5.096020 3.398555 23 H 8.495994 7.594625 5.544399 6.181819 3.882810 24 H 7.888672 6.223809 4.623478 5.839518 3.399019 25 H 5.746727 3.866049 2.916607 4.231490 2.146902 26 O 2.849539 3.708236 3.338472 2.599163 2.373827 27 H 1.934739 3.451000 3.568426 2.578446 3.208017 28 H 3.456226 2.448545 2.627072 3.046593 2.128439 16 17 18 19 20 16 C 0.000000 17 C 1.394380 0.000000 18 C 2.409916 1.388280 0.000000 19 C 2.775175 2.405570 1.394540 0.000000 20 C 2.402737 2.779918 2.412330 1.387590 0.000000 21 H 3.380636 3.862582 3.396263 2.149701 1.082943 22 H 3.858929 3.388074 2.151269 1.083794 2.143729 23 H 3.393628 2.148107 1.083691 2.153743 3.394195 24 H 2.149874 1.083651 2.147802 3.390347 3.863485 25 H 1.085082 2.148287 3.389835 3.860181 3.388393 26 O 3.642528 4.761000 4.943163 4.092682 2.724330 27 H 4.426503 5.618966 5.854197 4.992818 3.609903 28 H 2.670557 4.045563 4.798677 4.517136 3.350709 21 22 23 24 25 21 H 0.000000 22 H 2.475392 0.000000 23 H 4.292170 2.480235 0.000000 24 H 4.946027 4.286848 2.477435 0.000000 25 H 4.278448 4.943901 4.285627 2.468985 0.000000 26 O 2.367101 4.717304 5.992399 5.722655 4.015586 27 H 3.151570 5.581463 6.910511 6.552599 4.663116 28 H 3.651871 5.453602 5.864301 4.743343 2.480035 26 27 28 26 O 0.000000 27 H 0.969723 0.000000 28 H 2.073079 2.428389 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636775 0.771319 0.541152 2 6 0 0.358483 -0.115101 -0.259291 3 6 0 1.790970 -0.239500 0.306373 4 6 0 2.503624 -1.388591 -0.400021 5 8 0 2.718039 -2.438516 0.422394 6 1 0 3.159003 -3.127506 -0.101218 7 8 0 2.810067 -1.386178 -1.561850 8 6 0 2.647412 1.015160 0.209528 9 8 0 3.942735 0.747692 0.456527 10 1 0 4.429484 1.586499 0.421117 11 8 0 2.254752 2.131471 -0.026972 12 1 0 1.742976 -0.483477 1.371977 13 1 0 -0.052245 -1.127173 -0.280800 14 1 0 0.394891 0.227352 -1.295138 15 6 0 -2.046921 0.269943 0.309471 16 6 0 -2.589343 -0.775965 1.049216 17 6 0 -3.859534 -1.271314 0.756744 18 6 0 -4.600177 -0.715638 -0.277662 19 6 0 -4.065712 0.336544 -1.020628 20 6 0 -2.799517 0.824431 -0.730590 21 1 0 -2.391918 1.658747 -1.287856 22 1 0 -4.643459 0.780293 -1.823066 23 1 0 -5.592185 -1.090890 -0.500130 24 1 0 -4.272813 -2.078960 1.349372 25 1 0 -2.022378 -1.205996 1.868377 26 8 0 -0.588083 2.137270 0.168291 27 1 0 0.342443 2.399603 0.093012 28 1 0 -0.408948 0.659862 1.611493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9920667 0.2708159 0.2347918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.9705325065 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.39D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998168 -0.060220 -0.005489 -0.001874 Ang= -6.94 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) = -802.803442668 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0038 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 0.001419437 0.003081966 0.001368283 2 6 0.000431459 0.000136064 -0.000370623 3 6 0.000732203 -0.000018874 -0.000414482 4 6 0.000086850 0.000003190 0.000459206 5 8 0.000041292 -0.000456099 -0.000369409 6 1 -0.000456001 -0.000045415 -0.000106124 7 8 -0.000127284 0.000038671 -0.000027323 8 6 -0.000730734 -0.000614068 0.002010881 9 8 0.000241227 0.000469195 -0.002083839 10 1 -0.000335417 -0.000442764 0.000694383 11 8 -0.000625794 0.000570678 -0.001700631 12 1 -0.000043116 0.000073175 -0.000180194 13 1 0.000525316 -0.000149177 0.000201808 14 1 -0.000125819 -0.000543001 -0.000387370 15 6 -0.006234486 -0.005874354 0.003443339 16 6 0.000302181 0.001289421 -0.000844779 17 6 0.002872292 -0.000617138 -0.000480655 18 6 -0.001479713 -0.001981404 0.000890162 19 6 -0.001367506 0.002623610 -0.001660577 20 6 0.000602629 -0.000029092 -0.001486512 21 1 0.000019813 0.001298163 0.000089214 22 1 -0.000062630 0.000022113 0.000064097 23 1 0.000010975 0.000090369 0.000182738 24 1 0.000143188 0.000115345 0.000177033 25 1 0.000256828 0.000540748 -0.000057713 26 8 0.003180173 0.000470362 0.000626934 27 1 -0.000027917 0.000332009 0.000495198 28 1 0.000750553 -0.000383691 -0.000533046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234486 RMS 0.001388129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008002093 RMS 0.001055770 Search for a local minimum. Step number 21 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.84D-04 DEPred=-8.01D-04 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.5527D+00 3.0356D+00 Trust test= 6.03D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00261 0.00318 0.00437 0.00885 Eigenvalues --- 0.01119 0.01308 0.01519 0.01637 0.01759 Eigenvalues --- 0.01765 0.01765 0.01765 0.01772 0.01777 Eigenvalues --- 0.01794 0.01927 0.02039 0.03165 0.03612 Eigenvalues --- 0.03847 0.04542 0.04740 0.05210 0.05436 Eigenvalues --- 0.06073 0.06262 0.06625 0.08955 0.09433 Eigenvalues --- 0.14607 0.15408 0.15850 0.15998 0.15999 Eigenvalues --- 0.16002 0.16011 0.16100 0.16666 0.17791 Eigenvalues --- 0.19272 0.20429 0.21385 0.21973 0.22008 Eigenvalues --- 0.22827 0.24075 0.25047 0.25384 0.26265 Eigenvalues --- 0.26487 0.27743 0.28464 0.28718 0.29690 Eigenvalues --- 0.32444 0.33699 0.34070 0.34763 0.34800 Eigenvalues --- 0.34810 0.34813 0.34814 0.34819 0.34830 Eigenvalues --- 0.34898 0.35522 0.35900 0.38118 0.39211 Eigenvalues --- 0.39915 0.41416 0.41656 0.41762 0.41813 Eigenvalues --- 0.46733 0.74719 0.95125 RFO step: Lambda=-1.16008218D-03 EMin= 1.35947761D-03 Quartic linear search produced a step of -0.24284. Iteration 1 RMS(Cart)= 0.04412696 RMS(Int)= 0.00072099 Iteration 2 RMS(Cart)= 0.00115740 RMS(Int)= 0.00011421 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00011421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93789 -0.00078 -0.00135 -0.00845 -0.00973 2.92816 R2 2.86190 0.00333 0.00035 0.01099 0.01134 2.87324 R3 2.67730 -0.00065 0.00185 -0.00889 -0.00702 2.67027 R4 2.07866 0.00072 -0.00037 0.00584 0.00546 2.08412 R5 2.91990 -0.00001 0.00053 -0.00446 -0.00388 2.91602 R6 2.06443 -0.00034 -0.00042 0.00144 0.00101 2.06545 R7 2.06281 0.00012 -0.00018 0.00100 0.00082 2.06364 R8 2.88286 -0.00030 -0.00029 0.00172 0.00143 2.88429 R9 2.87651 -0.00016 0.00056 -0.00134 -0.00078 2.87573 R10 2.06780 0.00014 0.00009 0.00048 0.00057 2.06837 R11 2.55266 -0.00055 -0.00017 0.00014 -0.00003 2.55263 R12 2.27063 0.00001 -0.00052 0.00632 0.00580 2.27643 R13 1.83540 -0.00011 -0.00017 0.00363 0.00345 1.83885 R14 2.54265 -0.00073 -0.00010 -0.00156 -0.00166 2.54099 R15 2.28044 -0.00082 0.00018 -0.00217 -0.00203 2.27841 R16 1.83389 0.00028 -0.00003 0.00489 0.00486 1.83874 R17 5.38485 -0.00104 0.00251 -0.09353 -0.09139 5.29345 R18 3.65613 -0.00094 0.00114 -0.10937 -0.10791 3.54821 R19 2.62894 0.00113 0.00063 0.00137 0.00201 2.63095 R20 2.64263 -0.00065 -0.00041 0.00056 0.00015 2.64279 R21 2.63500 -0.00193 -0.00021 -0.00358 -0.00379 2.63120 R22 2.05051 0.00052 -0.00050 0.00362 0.00312 2.05363 R23 2.62347 0.00115 -0.00017 0.00636 0.00618 2.62965 R24 2.04780 0.00002 -0.00002 0.00046 0.00044 2.04825 R25 2.63530 -0.00177 -0.00052 -0.00121 -0.00174 2.63356 R26 2.04788 -0.00003 -0.00004 0.00030 0.00026 2.04814 R27 2.62216 0.00213 -0.00018 0.00866 0.00848 2.63064 R28 2.04807 0.00005 -0.00006 0.00081 0.00074 2.04882 R29 2.04647 -0.00116 0.00007 -0.00214 -0.00207 2.04440 R30 1.83251 -0.00068 -0.00039 0.00066 0.00058 1.83309 A1 1.90557 0.00119 0.00481 0.00720 0.01193 1.91750 A2 1.97383 -0.00052 -0.00007 -0.00184 -0.00202 1.97181 A3 1.88665 0.00003 -0.00055 -0.00858 -0.00919 1.87746 A4 1.88697 0.00041 -0.00204 0.01738 0.01524 1.90220 A5 1.88406 -0.00057 -0.00106 -0.00593 -0.00686 1.87720 A6 1.92481 -0.00054 -0.00111 -0.00837 -0.00949 1.91531 A7 2.03859 -0.00007 -0.00108 -0.00722 -0.00833 2.03025 A8 1.87304 0.00023 0.00000 0.00775 0.00774 1.88078 A9 1.90821 -0.00030 0.00174 -0.00604 -0.00427 1.90395 A10 1.85582 -0.00032 -0.00039 -0.00227 -0.00266 1.85316 A11 1.91955 0.00033 -0.00075 0.00778 0.00704 1.92659 A12 1.85927 0.00015 0.00057 0.00084 0.00141 1.86069 A13 1.90098 -0.00065 0.00102 -0.00851 -0.00747 1.89351 A14 2.01747 0.00038 -0.00072 -0.00024 -0.00086 2.01661 A15 1.91113 -0.00016 -0.00046 0.00294 0.00242 1.91355 A16 1.90557 0.00019 0.00006 0.00893 0.00893 1.91450 A17 1.87913 0.00024 0.00018 -0.00181 -0.00161 1.87752 A18 1.84462 0.00003 -0.00007 -0.00114 -0.00122 1.84340 A19 1.95810 -0.00065 0.00012 -0.00411 -0.00403 1.95407 A20 2.17166 0.00030 0.00010 0.00141 0.00148 2.17314 A21 2.15289 0.00034 -0.00016 0.00215 0.00195 2.15485 A22 1.87047 -0.00034 0.00019 -0.00296 -0.00277 1.86770 A23 1.94564 0.00025 0.00058 0.00520 0.00574 1.95137 A24 2.20417 -0.00019 0.00016 -0.00636 -0.00622 2.19795 A25 2.13307 -0.00006 -0.00087 0.00088 -0.00002 2.13305 A26 1.88004 -0.00022 0.00027 0.00023 0.00050 1.88055 A27 1.88922 -0.00015 -0.00175 0.00860 0.00692 1.89614 A28 2.02379 -0.00046 -0.00338 0.00441 0.00090 2.02469 A29 2.13010 -0.00740 -0.00095 -0.03419 -0.03523 2.09487 A30 2.07558 0.00800 0.00220 0.03365 0.03579 2.11137 A31 2.07572 -0.00057 -0.00086 0.00160 0.00070 2.07643 A32 2.10682 0.00053 0.00045 -0.00040 0.00006 2.10689 A33 2.08938 0.00001 -0.00092 0.00243 0.00150 2.09088 A34 2.08694 -0.00055 0.00047 -0.00207 -0.00161 2.08533 A35 2.09448 0.00033 -0.00014 0.00220 0.00204 2.09652 A36 2.09147 -0.00033 0.00041 -0.00361 -0.00322 2.08825 A37 2.09709 0.00001 -0.00026 0.00160 0.00132 2.09841 A38 2.08805 -0.00040 -0.00007 -0.00166 -0.00173 2.08632 A39 2.09754 0.00018 0.00000 0.00095 0.00095 2.09849 A40 2.09754 0.00022 0.00005 0.00076 0.00081 2.09836 A41 2.09862 0.00034 0.00010 0.00004 0.00014 2.09876 A42 2.09333 -0.00020 0.00025 -0.00095 -0.00070 2.09263 A43 2.09121 -0.00014 -0.00035 0.00094 0.00058 2.09179 A44 2.10265 -0.00022 0.00050 -0.00179 -0.00128 2.10137 A45 2.07789 -0.00007 0.00227 -0.00475 -0.00249 2.07540 A46 2.10224 0.00030 -0.00274 0.00673 0.00397 2.10621 A47 1.62118 0.00069 0.00382 0.01650 0.02055 1.64173 A48 1.89044 0.00011 0.00081 0.00083 0.00148 1.89192 D1 -2.65315 0.00045 -0.00526 0.00618 0.00099 -2.65216 D2 -0.57313 0.00017 -0.00645 0.00447 -0.00199 -0.57512 D3 1.43685 0.00031 -0.00489 0.00652 0.00162 1.43847 D4 1.52846 -0.00057 -0.00602 -0.01969 -0.02561 1.50285 D5 -2.67470 -0.00085 -0.00721 -0.02141 -0.02858 -2.70329 D6 -0.66473 -0.00070 -0.00565 -0.01936 -0.02498 -0.68971 D7 -0.60780 0.00043 -0.00418 -0.00174 -0.00589 -0.61369 D8 1.47222 0.00015 -0.00537 -0.00346 -0.00887 1.46336 D9 -2.80099 0.00030 -0.00381 -0.00141 -0.00526 -2.80625 D10 1.47119 0.00046 0.09925 -0.04113 0.05797 1.52915 D11 -1.60562 -0.00012 0.08873 -0.06058 0.02805 -1.57757 D12 -2.65797 0.00082 0.10087 -0.02792 0.07305 -2.58491 D13 0.54842 0.00024 0.09035 -0.04736 0.04314 0.59155 D14 -0.57580 0.00009 0.09787 -0.03153 0.06632 -0.50948 D15 2.63058 -0.00048 0.08735 -0.05097 0.03640 2.66698 D16 -0.71309 0.00016 0.00820 0.00576 0.01410 -0.69899 D17 -0.77601 0.00084 0.00582 0.03596 0.04169 -0.73432 D18 -2.82523 -0.00130 0.00360 -0.01420 -0.01050 -2.83573 D19 -2.88816 -0.00061 0.00121 0.01599 0.01709 -2.87107 D20 1.40174 -0.00055 0.00666 -0.01259 -0.00576 1.39598 D21 1.33881 0.00014 0.00428 0.01760 0.02184 1.36065 D22 2.90453 -0.00018 -0.01249 0.00269 -0.00983 2.89469 D23 -1.22639 -0.00018 -0.01212 0.00755 -0.00460 -1.23099 D24 0.85384 -0.00000 -0.01304 0.00810 -0.00496 0.84888 D25 0.81528 -0.00020 -0.01153 -0.00103 -0.01257 0.80271 D26 2.96754 -0.00020 -0.01116 0.00383 -0.00733 2.96021 D27 -1.23541 -0.00002 -0.01208 0.00438 -0.00770 -1.24311 D28 -1.19115 -0.00036 -0.01161 -0.00463 -0.01626 -1.20741 D29 0.96111 -0.00036 -0.01125 0.00023 -0.01102 0.95009 D30 3.04134 -0.00018 -0.01216 0.00079 -0.01139 3.02996 D31 -1.93276 0.00045 -0.02385 0.03754 0.01372 -1.91903 D32 1.17477 0.00005 -0.02175 0.01989 -0.00183 1.17294 D33 2.13275 0.00029 -0.02368 0.03757 0.01386 2.14662 D34 -1.04290 -0.00011 -0.02158 0.01992 -0.00169 -1.04460 D35 0.13811 0.00003 -0.02373 0.03535 0.01161 0.14972 D36 -3.03755 -0.00037 -0.02163 0.01769 -0.00394 -3.04149 D37 -2.91366 -0.00035 0.01244 -0.01103 0.00134 -2.91232 D38 0.25445 0.00007 0.01658 0.00116 0.01766 0.27211 D39 -0.76382 -0.00079 0.01332 -0.01535 -0.00207 -0.76589 D40 2.40430 -0.00037 0.01746 -0.00317 0.01425 2.41855 D41 1.25308 -0.00040 0.01352 -0.01378 -0.00030 1.25278 D42 -1.86199 0.00002 0.01766 -0.00160 0.01602 -1.84597 D43 3.12624 -0.00057 0.00808 -0.09793 -0.08985 3.03640 D44 0.01829 -0.00017 0.00600 -0.08048 -0.07448 -0.05619 D45 -3.09687 -0.00053 0.01027 -0.03602 -0.02571 -3.12258 D46 0.01946 -0.00093 0.00636 -0.04776 -0.04145 -0.02199 D47 0.20622 -0.00006 -0.00951 0.00500 -0.00440 0.20182 D48 0.23472 -0.00041 -0.00777 -0.00825 -0.01625 0.21847 D49 -2.90620 0.00040 -0.00499 0.01836 0.01345 -2.89275 D50 -2.87770 0.00005 -0.00325 0.00511 0.00160 -2.87610 D51 0.03217 -0.00006 -0.00360 -0.01011 -0.01379 0.01838 D52 -3.07058 -0.00080 -0.00827 -0.01902 -0.02678 -3.09736 D53 0.08036 -0.00069 -0.00892 -0.01347 -0.02197 0.05839 D54 0.00622 0.00008 0.00229 0.00158 0.00384 0.01006 D55 -3.12603 0.00019 0.00164 0.00713 0.00865 -3.11738 D56 3.07669 0.00013 0.00778 0.00990 0.01823 3.09492 D57 -0.09545 0.00046 0.00924 0.01752 0.02719 -0.06826 D58 -0.00216 -0.00016 -0.00241 -0.00753 -0.01001 -0.01216 D59 3.10888 0.00017 -0.00095 0.00009 -0.00105 3.10784 D60 -0.00596 0.00009 -0.00060 0.00704 0.00654 0.00057 D61 -3.12952 -0.00012 -0.00140 -0.00552 -0.00690 -3.13642 D62 3.12630 -0.00001 0.00004 0.00152 0.00176 3.12806 D63 0.00274 -0.00023 -0.00075 -0.01104 -0.01168 -0.00893 D64 0.00155 -0.00020 -0.00100 -0.00968 -0.01074 -0.00918 D65 -3.12941 -0.00022 0.00008 -0.01552 -0.01550 3.13827 D66 3.12505 0.00001 -0.00020 0.00286 0.00273 3.12778 D67 -0.00592 -0.00001 0.00088 -0.00298 -0.00204 -0.00795 D68 0.00248 0.00012 0.00087 0.00377 0.00459 0.00706 D69 -3.13137 -0.00003 0.00099 -0.00137 -0.00034 -3.13172 D70 3.13344 0.00014 -0.00020 0.00961 0.00936 -3.14038 D71 -0.00040 -0.00001 -0.00009 0.00447 0.00442 0.00402 D72 -0.00217 0.00006 0.00085 0.00490 0.00585 0.00367 D73 -3.11278 -0.00026 -0.00070 -0.00262 -0.00316 -3.11594 D74 3.13169 0.00021 0.00074 0.01003 0.01077 -3.14073 D75 0.02108 -0.00012 -0.00081 0.00250 0.00176 0.02284 Item Value Threshold Converged? Maximum Force 0.008002 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.196011 0.001800 NO RMS Displacement 0.044346 0.001200 NO Predicted change in Energy=-6.864230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194118 -0.919850 0.018539 2 6 0 0.073836 -0.426865 1.462895 3 6 0 1.554142 -0.261063 1.865805 4 6 0 1.616346 0.549687 3.157472 5 8 0 2.122847 1.785345 2.954383 6 1 0 2.040387 2.268520 3.794990 7 8 0 1.214294 0.163890 4.225489 8 6 0 2.337208 -1.554977 2.034295 9 8 0 3.514330 -1.349723 2.650977 10 1 0 3.970703 -2.206919 2.711872 11 8 0 2.000773 -2.642464 1.636990 12 1 0 2.084184 0.305794 1.093967 13 1 0 -0.382894 0.560511 1.568302 14 1 0 -0.440351 -1.085328 2.166150 15 6 0 -1.539135 -0.400016 -0.463630 16 6 0 -1.624958 0.847028 -1.076687 17 6 0 -2.856227 1.359802 -1.476365 18 6 0 -4.019900 0.626597 -1.264979 19 6 0 -3.941910 -0.627089 -0.661350 20 6 0 -2.709639 -1.139065 -0.264787 21 1 0 -2.638284 -2.121359 0.182878 22 1 0 -4.843835 -1.207313 -0.502180 23 1 0 -4.979635 1.025324 -1.572568 24 1 0 -2.902462 2.330462 -1.956458 25 1 0 -0.721400 1.422870 -1.258292 26 8 0 -0.177786 -2.328189 -0.095550 27 1 0 0.562601 -2.669390 0.430156 28 1 0 0.583224 -0.484449 -0.631452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549515 0.000000 3 C 2.627319 1.543092 0.000000 4 C 3.910270 2.490900 1.526299 0.000000 5 O 4.615797 3.364054 2.386674 1.350792 0.000000 6 H 5.424047 4.070760 3.218226 1.881655 0.973076 7 O 4.566896 3.046565 2.421609 1.204635 2.251732 8 C 3.297615 2.592680 1.521773 2.492143 3.471349 9 O 4.568052 3.755024 2.375713 2.732515 3.443389 10 H 5.124092 4.462523 3.215890 3.652455 4.405854 11 O 3.225574 2.941475 2.433702 3.556610 4.621246 12 H 2.801679 2.171266 1.094535 2.129885 2.377333 13 H 2.151480 1.092988 2.124994 2.553926 3.114511 14 H 2.168005 1.092030 2.178904 2.808202 3.928366 15 C 1.520456 2.512747 3.874782 4.896057 5.465229 16 C 2.523625 3.310315 4.471331 5.340652 5.583548 17 C 3.810299 4.518484 5.766165 6.490966 6.678608 18 C 4.321519 5.030880 6.454432 7.164584 7.541821 19 C 3.820197 4.547386 6.060287 6.845613 7.461545 20 C 2.540900 3.352588 4.846662 5.768699 6.501396 21 H 2.728476 3.444611 4.885630 5.838199 6.753662 22 H 4.687607 5.352953 6.887442 7.629813 8.332976 23 H 5.405229 6.071281 7.494494 8.130589 8.456723 24 H 4.669076 5.305957 6.417711 7.052876 7.047499 25 H 2.719680 3.385082 4.215888 5.072128 5.095858 26 O 1.413048 2.471255 3.334591 4.699280 5.613926 27 H 1.950114 2.516815 2.973933 4.348688 5.352640 28 H 1.102870 2.156173 2.688657 4.061123 4.514490 6 7 8 9 10 6 H 0.000000 7 O 2.301570 0.000000 8 C 4.219867 3.002793 0.000000 9 O 4.070989 3.171793 1.344635 0.000000 10 H 4.992876 3.938217 1.884793 0.973021 0.000000 11 O 5.364354 3.898012 1.205681 2.233877 2.285979 12 H 3.339122 3.253195 2.100169 2.685207 3.534162 13 H 3.707792 3.125533 3.477268 4.473201 5.283959 14 H 4.478334 2.922204 2.820069 3.993052 4.584013 15 C 6.170081 5.466919 4.753903 6.011674 6.611129 16 C 6.260082 6.053189 5.580914 6.718145 7.415605 17 C 7.251881 7.107073 6.913208 8.059806 8.767543 18 C 8.063887 7.599745 7.487142 8.718095 9.364502 19 C 8.001962 7.147957 6.895999 8.190801 8.745510 20 C 7.117314 6.103894 5.561423 6.876325 7.391061 21 H 7.362632 6.033857 5.338918 6.673949 7.076852 22 H 8.828340 7.805894 7.623776 8.934294 9.435329 23 H 8.923952 8.527854 8.555910 9.778886 10.436109 24 H 7.583847 7.736807 7.647018 8.714782 9.466865 25 H 5.820503 5.950109 5.391084 6.396176 7.138165 26 O 6.417657 5.178776 3.385158 4.704522 5.010618 27 H 6.155397 4.780871 2.639016 3.922534 4.127381 28 H 5.412536 4.940493 3.365813 4.484910 5.061594 11 12 13 14 15 11 O 0.000000 12 H 2.999010 0.000000 13 H 3.993198 2.525143 0.000000 14 H 2.943428 3.075399 1.752001 0.000000 15 C 4.687443 4.006584 2.527499 2.931335 0.000000 16 C 5.717213 4.331559 2.936117 3.956424 1.392236 17 C 7.021507 5.667909 4.003279 5.008297 2.420191 18 C 7.440207 6.551899 4.610820 5.245618 2.801837 19 C 6.682782 6.345488 4.364440 4.523899 2.421567 20 C 5.297635 5.187925 3.415042 3.325960 1.398503 21 H 4.889462 5.387287 3.768104 3.136501 2.142224 22 H 7.313300 7.268743 5.226097 5.150295 3.402097 23 H 8.513519 7.584567 5.586694 6.248037 3.885663 24 H 7.853952 6.186356 4.680266 5.892836 3.397456 25 H 5.685052 3.827830 2.974540 4.254040 2.150137 26 O 2.801175 3.670058 3.339919 2.594019 2.388850 27 H 1.877634 3.406990 3.552688 2.555159 3.219659 28 H 3.436902 2.419594 2.619970 3.038970 2.130657 16 17 18 19 20 16 C 0.000000 17 C 1.392373 0.000000 18 C 2.412424 1.391549 0.000000 19 C 2.777371 2.406385 1.393620 0.000000 20 C 2.404221 2.780961 2.415519 1.392076 0.000000 21 H 3.380038 3.862521 3.399473 2.155228 1.081849 22 H 3.861547 3.389646 2.150339 1.084189 2.148443 23 H 3.395812 2.151741 1.083829 2.153522 3.398198 24 H 2.146297 1.083886 2.151736 3.391882 3.864783 25 H 1.086735 2.146863 3.393258 3.863982 3.391704 26 O 3.624768 4.762560 4.985997 4.169233 2.802309 27 H 4.406948 5.617615 5.893753 5.064879 3.678640 28 H 2.616703 3.993115 4.777503 4.527480 3.377263 21 22 23 24 25 21 H 0.000000 22 H 2.483796 0.000000 23 H 4.297107 2.479685 0.000000 24 H 4.946237 4.289488 2.483024 0.000000 25 H 4.279366 4.948135 4.288284 2.463369 0.000000 26 O 2.484824 4.815986 6.040313 5.708754 3.964585 27 H 3.256861 5.677717 6.955443 6.534609 4.609350 28 H 3.704149 5.476515 5.840420 4.672191 2.394335 26 27 28 26 O 0.000000 27 H 0.970030 0.000000 28 H 2.065358 2.429280 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625307 0.764064 0.500936 2 6 0 0.373823 -0.116050 -0.291614 3 6 0 1.794028 -0.240328 0.298899 4 6 0 2.508084 -1.396070 -0.396781 5 8 0 2.687010 -2.449811 0.429206 6 1 0 3.055842 -3.172840 -0.107514 7 8 0 2.829358 -1.400083 -1.557777 8 6 0 2.650540 1.014902 0.217791 9 8 0 3.942709 0.755973 0.484805 10 1 0 4.430274 1.596490 0.433999 11 8 0 2.251968 2.130020 -0.008748 12 1 0 1.729522 -0.484768 1.363838 13 1 0 -0.031059 -1.130658 -0.327175 14 1 0 0.420607 0.237719 -1.323694 15 6 0 -2.045724 0.278073 0.260071 16 6 0 -2.584979 -0.723391 1.062938 17 6 0 -3.864861 -1.215961 0.822144 18 6 0 -4.621568 -0.709383 -0.230083 19 6 0 -4.093463 0.300426 -1.032311 20 6 0 -2.814626 0.793299 -0.788330 21 1 0 -2.406994 1.593326 -1.391812 22 1 0 -4.681506 0.705785 -1.848003 23 1 0 -5.616841 -1.093620 -0.421073 24 1 0 -4.269524 -1.992414 1.461031 25 1 0 -2.008048 -1.117568 1.895264 26 8 0 -0.544039 2.133280 0.161311 27 1 0 0.392224 2.373263 0.078977 28 1 0 -0.406231 0.632774 1.573824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9918117 0.2696904 0.2345661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.4145023661 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.36D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005690 -0.000092 0.001297 Ang= 0.67 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) = -802.803856109 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0038 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 0.001104008 0.003263905 -0.000902416 2 6 -0.001285124 0.000639694 0.000166788 3 6 0.002555054 0.000010433 0.002107439 4 6 -0.001539513 -0.001745429 0.003280735 5 8 -0.002273024 0.000751608 0.001610258 6 1 0.001548299 -0.001193167 -0.001095178 7 8 0.001646455 0.001892850 -0.004446504 8 6 0.000455556 0.001509868 0.000753976 9 8 0.000476054 -0.001218368 -0.000346861 10 1 -0.001190681 0.001776820 -0.000176764 11 8 -0.000690921 -0.002349830 -0.000588175 12 1 -0.000383170 -0.000059818 -0.000217643 13 1 0.000098375 -0.000534609 -0.000295384 14 1 0.000529624 -0.000041105 0.000250309 15 6 -0.001211444 -0.004046469 0.001017392 16 6 -0.000777583 0.001429963 -0.001299543 17 6 0.000280621 0.000072422 0.000574469 18 6 0.000751712 -0.000943354 0.000660067 19 6 0.001102044 0.001226581 -0.000315372 20 6 0.001912403 0.001617771 -0.000947261 21 1 -0.000264168 -0.000156447 0.000207963 22 1 0.000384162 -0.000076328 -0.000029429 23 1 0.000237042 -0.000126363 -0.000165905 24 1 -0.000294080 -0.000122275 -0.000077636 25 1 -0.000674784 -0.000382342 0.000230240 26 8 -0.001216044 -0.001168811 -0.000026185 27 1 -0.000051466 0.000135070 0.000264007 28 1 -0.001229405 -0.000162270 -0.000193387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446504 RMS 0.001287635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005097704 RMS 0.000758447 Search for a local minimum. Step number 22 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -4.13D-04 DEPred=-6.86D-04 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D+00 7.8836D-01 Trust test= 6.02D-01 RLast= 2.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00256 0.00327 0.00446 0.00907 Eigenvalues --- 0.01230 0.01343 0.01478 0.01722 0.01758 Eigenvalues --- 0.01764 0.01765 0.01765 0.01769 0.01778 Eigenvalues --- 0.01869 0.01915 0.02027 0.03229 0.03778 Eigenvalues --- 0.03865 0.04525 0.04741 0.05267 0.05447 Eigenvalues --- 0.06115 0.06255 0.06593 0.08858 0.09269 Eigenvalues --- 0.14687 0.14953 0.15889 0.15995 0.15999 Eigenvalues --- 0.16006 0.16009 0.16102 0.16667 0.17773 Eigenvalues --- 0.19344 0.20755 0.21049 0.21847 0.22015 Eigenvalues --- 0.22611 0.23844 0.25041 0.25380 0.26247 Eigenvalues --- 0.26720 0.27721 0.28463 0.28718 0.29966 Eigenvalues --- 0.32482 0.33742 0.34164 0.34794 0.34807 Eigenvalues --- 0.34811 0.34814 0.34818 0.34830 0.34854 Eigenvalues --- 0.34910 0.35480 0.35837 0.38435 0.39239 Eigenvalues --- 0.39931 0.41208 0.41429 0.41796 0.42585 Eigenvalues --- 0.46956 0.74833 0.97014 RFO step: Lambda=-3.40056531D-04 EMin= 1.39812320D-03 Quartic linear search produced a step of -0.26959. Iteration 1 RMS(Cart)= 0.02677501 RMS(Int)= 0.00067647 Iteration 2 RMS(Cart)= 0.00061939 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00002898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92816 0.00096 0.00262 0.00023 0.00282 2.93098 R2 2.87324 -0.00175 -0.00306 -0.00000 -0.00306 2.87019 R3 2.67027 0.00120 0.00189 0.00279 0.00468 2.67495 R4 2.08412 -0.00082 -0.00147 -0.00086 -0.00233 2.08179 R5 2.91602 0.00094 0.00105 0.00344 0.00448 2.92050 R6 2.06545 -0.00055 -0.00027 -0.00119 -0.00146 2.06398 R7 2.06364 -0.00006 -0.00022 0.00007 -0.00016 2.06348 R8 2.88429 -0.00073 -0.00039 -0.00188 -0.00227 2.88202 R9 2.87573 -0.00037 0.00021 -0.00084 -0.00063 2.87510 R10 2.06837 -0.00006 -0.00015 -0.00010 -0.00025 2.06812 R11 2.55263 -0.00075 0.00001 0.00010 0.00010 2.55273 R12 2.27643 -0.00510 -0.00156 -0.00333 -0.00489 2.27154 R13 1.83885 -0.00167 -0.00093 -0.00235 -0.00328 1.83556 R14 2.54099 -0.00078 0.00045 -0.00293 -0.00248 2.53851 R15 2.27841 0.00224 0.00055 0.00170 0.00226 2.28067 R16 1.83874 -0.00213 -0.00131 -0.00279 -0.00410 1.83464 R17 5.29345 -0.00002 0.02464 0.01296 0.03768 5.33113 R18 3.54821 -0.00017 0.02909 0.01371 0.04275 3.59096 R19 2.63095 0.00141 -0.00054 0.00449 0.00395 2.63490 R20 2.64279 -0.00329 -0.00004 -0.00695 -0.00699 2.63580 R21 2.63120 -0.00102 0.00102 -0.00343 -0.00241 2.62879 R22 2.05363 -0.00080 -0.00084 -0.00088 -0.00172 2.05191 R23 2.62965 -0.00106 -0.00167 0.00050 -0.00117 2.62848 R24 2.04825 -0.00006 -0.00012 0.00001 -0.00011 2.04814 R25 2.63356 -0.00141 0.00047 -0.00381 -0.00335 2.63021 R26 2.04814 -0.00021 -0.00007 -0.00037 -0.00044 2.04770 R27 2.63064 -0.00133 -0.00229 0.00066 -0.00162 2.62902 R28 2.04882 -0.00028 -0.00020 -0.00040 -0.00060 2.04822 R29 2.04440 0.00021 0.00056 -0.00039 0.00017 2.04457 R30 1.83309 -0.00006 -0.00016 0.00082 0.00060 1.83369 A1 1.91750 0.00151 -0.00322 0.00829 0.00509 1.92259 A2 1.97181 -0.00036 0.00054 -0.00288 -0.00233 1.96949 A3 1.87746 0.00012 0.00248 0.00649 0.00898 1.88643 A4 1.90220 -0.00161 -0.00411 -0.00617 -0.01025 1.89196 A5 1.87720 -0.00030 0.00185 -0.00497 -0.00319 1.87401 A6 1.91531 0.00067 0.00256 -0.00076 0.00180 1.91711 A7 2.03025 0.00005 0.00225 0.00151 0.00373 2.03399 A8 1.88078 -0.00023 -0.00209 0.00226 0.00018 1.88096 A9 1.90395 0.00034 0.00115 -0.00238 -0.00124 1.90271 A10 1.85316 0.00037 0.00072 0.00178 0.00249 1.85565 A11 1.92659 -0.00060 -0.00190 -0.00459 -0.00647 1.92012 A12 1.86069 0.00009 -0.00038 0.00187 0.00149 1.86218 A13 1.89351 0.00048 0.00201 -0.00206 -0.00005 1.89345 A14 2.01661 -0.00032 0.00023 0.00138 0.00158 2.01819 A15 1.91355 -0.00040 -0.00065 -0.00343 -0.00406 1.90948 A16 1.91450 -0.00025 -0.00241 -0.00182 -0.00420 1.91031 A17 1.87752 0.00014 0.00044 0.00366 0.00410 1.88161 A18 1.84340 0.00037 0.00033 0.00261 0.00294 1.84634 A19 1.95407 0.00053 0.00109 0.00030 0.00140 1.95547 A20 2.17314 0.00005 -0.00040 -0.00022 -0.00061 2.17253 A21 2.15485 -0.00057 -0.00053 -0.00011 -0.00063 2.15422 A22 1.86770 0.00027 0.00075 0.00198 0.00273 1.87043 A23 1.95137 -0.00082 -0.00155 -0.00291 -0.00445 1.94693 A24 2.19795 0.00036 0.00168 0.00258 0.00425 2.20220 A25 2.13305 0.00045 0.00001 -0.00013 -0.00011 2.13293 A26 1.88055 -0.00039 -0.00014 -0.00245 -0.00258 1.87797 A27 1.89614 -0.00026 -0.00187 -0.00245 -0.00433 1.89181 A28 2.02469 -0.00038 -0.00024 -0.00109 -0.00133 2.02336 A29 2.09487 0.00074 0.00950 -0.01162 -0.00214 2.09273 A30 2.11137 -0.00073 -0.00965 0.01266 0.00298 2.11436 A31 2.07643 -0.00000 -0.00019 -0.00022 -0.00042 2.07600 A32 2.10689 -0.00002 -0.00002 0.00095 0.00094 2.10783 A33 2.09088 0.00000 -0.00040 0.00021 -0.00019 2.09069 A34 2.08533 0.00001 0.00043 -0.00114 -0.00071 2.08462 A35 2.09652 -0.00069 -0.00055 -0.00151 -0.00205 2.09447 A36 2.08825 0.00066 0.00087 0.00154 0.00241 2.09066 A37 2.09841 0.00003 -0.00036 -0.00004 -0.00039 2.09802 A38 2.08632 0.00016 0.00047 -0.00044 0.00002 2.08634 A39 2.09849 -0.00014 -0.00026 -0.00003 -0.00029 2.09821 A40 2.09836 -0.00002 -0.00022 0.00045 0.00023 2.09858 A41 2.09876 0.00065 -0.00004 0.00232 0.00229 2.10105 A42 2.09263 -0.00006 0.00019 0.00010 0.00029 2.09292 A43 2.09179 -0.00058 -0.00016 -0.00242 -0.00258 2.08921 A44 2.10137 -0.00009 0.00035 -0.00117 -0.00082 2.10056 A45 2.07540 0.00031 0.00067 0.00115 0.00182 2.07721 A46 2.10621 -0.00022 -0.00107 0.00014 -0.00094 2.10528 A47 1.64173 0.00022 -0.00554 -0.00304 -0.00866 1.63307 A48 1.89192 -0.00004 -0.00040 0.00041 0.00005 1.89197 D1 -2.65216 -0.00093 -0.00027 0.00361 0.00332 -2.64885 D2 -0.57512 -0.00060 0.00054 0.00854 0.00907 -0.56605 D3 1.43847 -0.00044 -0.00044 0.01072 0.01028 1.44875 D4 1.50285 0.00029 0.00690 0.00753 0.01441 1.51726 D5 -2.70329 0.00062 0.00771 0.01246 0.02016 -2.68313 D6 -0.68971 0.00078 0.00673 0.01464 0.02138 -0.66833 D7 -0.61369 -0.00041 0.00159 0.00582 0.00742 -0.60627 D8 1.46336 -0.00008 0.00239 0.01075 0.01316 1.47652 D9 -2.80625 0.00008 0.00142 0.01293 0.01438 -2.79187 D10 1.52915 0.00037 -0.01563 -0.00233 -0.01791 1.51124 D11 -1.57757 0.00027 -0.00756 -0.02998 -0.03751 -1.61508 D12 -2.58491 -0.00015 -0.01970 -0.00459 -0.02433 -2.60925 D13 0.59155 -0.00025 -0.01163 -0.03224 -0.04393 0.54762 D14 -0.50948 -0.00041 -0.01788 -0.01171 -0.02956 -0.53904 D15 2.66698 -0.00051 -0.00981 -0.03936 -0.04916 2.61782 D16 -0.69899 -0.00010 -0.00380 -0.00929 -0.01308 -0.71207 D17 -0.73432 0.00019 -0.01124 -0.00147 -0.01267 -0.74699 D18 -2.83573 -0.00064 0.00283 -0.01351 -0.01070 -2.84643 D19 -2.87107 -0.00035 -0.00461 -0.00569 -0.01028 -2.88135 D20 1.39598 0.00028 0.00155 -0.00347 -0.00194 1.39404 D21 1.36065 0.00057 -0.00589 0.00435 -0.00152 1.35912 D22 2.89469 0.00016 0.00265 0.01058 0.01326 2.90795 D23 -1.23099 -0.00002 0.00124 0.00754 0.00881 -1.22218 D24 0.84888 -0.00005 0.00134 0.00929 0.01065 0.85953 D25 0.80271 0.00016 0.00339 0.00546 0.00885 0.81156 D26 2.96021 -0.00002 0.00198 0.00242 0.00440 2.96462 D27 -1.24311 -0.00005 0.00208 0.00417 0.00625 -1.23686 D28 -1.20741 0.00015 0.00438 0.00456 0.00895 -1.19846 D29 0.95009 -0.00003 0.00297 0.00151 0.00450 0.95459 D30 3.02996 -0.00006 0.00307 0.00327 0.00634 3.03630 D31 -1.91903 -0.00002 -0.00370 0.05129 0.04758 -1.87145 D32 1.17294 0.00027 0.00049 0.05063 0.05112 1.22406 D33 2.14662 0.00022 -0.00374 0.05224 0.04850 2.19512 D34 -1.04460 0.00051 0.00046 0.05158 0.05204 -0.99256 D35 0.14972 -0.00015 -0.00313 0.04812 0.04500 0.19472 D36 -3.04149 0.00013 0.00106 0.04747 0.04853 -2.99296 D37 -2.91232 -0.00030 -0.00036 -0.02403 -0.02436 -2.93669 D38 0.27211 -0.00031 -0.00476 -0.01205 -0.01679 0.25533 D39 -0.76589 -0.00010 0.00056 -0.02720 -0.02663 -0.79252 D40 2.41855 -0.00012 -0.00384 -0.01523 -0.01906 2.39950 D41 1.25278 0.00013 0.00008 -0.02243 -0.02233 1.23045 D42 -1.84597 0.00012 -0.00432 -0.01045 -0.01475 -1.86072 D43 3.03640 0.00146 0.02422 0.04248 0.06670 3.10310 D44 -0.05619 0.00116 0.02008 0.04313 0.06321 0.00702 D45 -3.12258 -0.00006 0.00693 -0.02004 -0.01312 -3.13571 D46 -0.02199 -0.00005 0.01117 -0.03142 -0.02022 -0.04221 D47 0.20182 0.00021 0.00119 0.00405 0.00520 0.20702 D48 0.21847 0.00003 0.00438 -0.00142 0.00301 0.22148 D49 -2.89275 0.00022 -0.00362 0.01725 0.01361 -2.87914 D50 -2.87610 0.00004 -0.00043 0.01177 0.01142 -2.86468 D51 0.01838 0.00013 0.00372 0.00777 0.01151 0.02989 D52 -3.09736 -0.00000 0.00722 -0.02074 -0.01364 -3.11100 D53 0.05839 -0.00010 0.00592 -0.02260 -0.01678 0.04161 D54 0.01006 0.00008 -0.00104 0.00663 0.00560 0.01566 D55 -3.11738 -0.00002 -0.00233 0.00477 0.00246 -3.11492 D56 3.09492 0.00013 -0.00491 0.02230 0.01726 3.11218 D57 -0.06826 0.00012 -0.00733 0.02837 0.02094 -0.04732 D58 -0.01216 0.00002 0.00270 -0.00484 -0.00212 -0.01428 D59 3.10784 0.00001 0.00028 0.00123 0.00156 3.10940 D60 0.00057 -0.00015 -0.00176 -0.00360 -0.00538 -0.00481 D61 -3.13642 0.00003 0.00186 -0.00234 -0.00048 -3.13690 D62 3.12806 -0.00005 -0.00047 -0.00173 -0.00225 3.12581 D63 -0.00893 0.00012 0.00315 -0.00048 0.00265 -0.00629 D64 -0.00918 0.00013 0.00289 -0.00127 0.00163 -0.00755 D65 3.13827 0.00021 0.00418 0.00242 0.00661 -3.13831 D66 3.12778 -0.00005 -0.00074 -0.00253 -0.00328 3.12450 D67 -0.00795 0.00004 0.00055 0.00116 0.00170 -0.00625 D68 0.00706 -0.00003 -0.00124 0.00304 0.00182 0.00889 D69 -3.13172 0.00003 0.00009 0.00196 0.00205 -3.12967 D70 -3.14038 -0.00011 -0.00252 -0.00065 -0.00316 3.13964 D71 0.00402 -0.00005 -0.00119 -0.00173 -0.00293 0.00109 D72 0.00367 -0.00004 -0.00158 0.00005 -0.00155 0.00213 D73 -3.11594 -0.00004 0.00085 -0.00613 -0.00532 -3.12126 D74 -3.14073 -0.00010 -0.00290 0.00113 -0.00177 3.14069 D75 0.02284 -0.00010 -0.00048 -0.00505 -0.00554 0.01730 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.133228 0.001800 NO RMS Displacement 0.026810 0.001200 NO Predicted change in Energy=-2.360797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208511 -0.922982 0.034857 2 6 0 0.075650 -0.418479 1.473730 3 6 0 1.561189 -0.255985 1.867710 4 6 0 1.633218 0.548876 3.161133 5 8 0 2.084341 1.804899 2.952130 6 1 0 2.068431 2.261597 3.809261 7 8 0 1.284796 0.140826 4.236778 8 6 0 2.343920 -1.550240 2.032065 9 8 0 3.535649 -1.335703 2.613674 10 1 0 3.985972 -2.192825 2.685114 11 8 0 2.000429 -2.643497 1.653439 12 1 0 2.083417 0.311227 1.091008 13 1 0 -0.378963 0.569293 1.576517 14 1 0 -0.430673 -1.072547 2.186598 15 6 0 -1.550183 -0.399708 -0.447809 16 6 0 -1.629891 0.852239 -1.056439 17 6 0 -2.854439 1.364606 -1.472509 18 6 0 -4.017155 0.623758 -1.288318 19 6 0 -3.943224 -0.633044 -0.694831 20 6 0 -2.717952 -1.143298 -0.277896 21 1 0 -2.653362 -2.127505 0.166803 22 1 0 -4.843978 -1.220250 -0.558425 23 1 0 -4.972468 1.018200 -1.613850 24 1 0 -2.897414 2.337691 -1.947841 25 1 0 -0.726119 1.431968 -1.218080 26 8 0 -0.219295 -2.335269 -0.060184 27 1 0 0.523982 -2.682824 0.457812 28 1 0 0.564975 -0.509253 -0.631585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551009 0.000000 3 C 2.633643 1.545461 0.000000 4 C 3.915601 2.491810 1.525100 0.000000 5 O 4.605322 3.341245 2.386817 1.350848 0.000000 6 H 5.438027 4.075376 3.219493 1.882258 0.971339 7 O 4.584517 3.067457 2.417920 1.202047 2.249163 8 C 3.301091 2.595703 1.521440 2.487204 3.488676 9 O 4.565016 3.756643 2.370811 2.733239 3.476238 10 H 5.121529 4.461656 3.209217 3.644032 4.435008 11 O 3.234099 2.947503 2.437019 3.549539 4.634854 12 H 2.809210 2.170271 1.094403 2.131800 2.386384 13 H 2.152360 1.092214 2.128395 2.561307 3.080081 14 H 2.168344 1.091947 2.176230 2.799709 3.897567 15 C 1.518837 2.517141 3.881098 4.904927 5.443312 16 C 2.522430 3.305351 4.467863 5.341144 5.547225 17 C 3.808693 4.521630 5.768982 6.501932 6.645513 18 C 4.318444 5.046406 6.469341 7.192352 7.523612 19 C 3.816358 4.571657 6.083367 6.882012 7.454893 20 C 2.538433 3.376058 4.868469 5.798538 6.495148 21 H 2.728659 3.475102 4.915090 5.873992 6.757786 22 H 4.682724 5.382865 6.916799 7.675870 8.335294 23 H 5.402009 6.089391 7.512222 8.164301 8.441897 24 H 4.668327 5.304973 6.415974 7.058902 7.007958 25 H 2.717271 3.363456 4.195601 5.052111 5.042660 26 O 1.415522 2.472644 3.348181 4.703931 5.614424 27 H 1.952557 2.521973 2.992183 4.356860 5.366190 28 H 1.101634 2.163338 2.702418 4.079888 4.528442 6 7 8 9 10 6 H 0.000000 7 O 2.300984 0.000000 8 C 4.214787 2.973586 0.000000 9 O 4.064816 3.143397 1.343321 0.000000 10 H 4.978207 3.892292 1.880352 0.970851 0.000000 11 O 5.358372 3.865000 1.206878 2.233669 2.282508 12 H 3.345604 3.250031 2.102025 2.672054 3.525786 13 H 3.720051 3.166807 3.480523 4.475365 5.283080 14 H 4.471585 2.935702 2.819652 3.997918 4.583698 15 C 6.188664 5.502240 4.757892 6.009530 6.609046 16 C 6.272074 6.084378 5.576911 6.703702 7.403347 17 C 7.275737 7.157295 6.913849 8.051198 8.759702 18 C 8.105688 7.672717 7.497632 8.724097 9.368636 19 C 8.050205 7.228543 6.914145 8.208135 8.759515 20 C 7.155950 6.168731 5.578895 6.892439 7.404291 21 H 7.404529 6.100746 5.365190 6.702088 7.101191 22 H 8.887145 7.899897 7.647576 8.960674 9.456980 23 H 8.973875 8.611213 8.568495 9.787792 10.442481 24 H 7.603265 7.782456 7.643772 8.699744 9.453616 25 H 5.811365 5.955360 5.374212 6.364355 7.111811 26 O 6.429422 5.182395 3.400565 4.716805 5.024064 27 H 6.169671 4.778328 2.659548 3.941143 4.145642 28 H 5.446018 4.964042 3.367986 4.476564 5.053526 11 12 13 14 15 11 O 0.000000 12 H 3.008922 0.000000 13 H 3.998680 2.523020 0.000000 14 H 2.943195 3.071774 1.752288 0.000000 15 C 4.696454 4.009543 2.531525 2.940428 0.000000 16 C 5.722135 4.323526 2.928709 3.957299 1.394329 17 C 7.028953 5.662477 4.007127 5.020302 2.421549 18 C 7.452530 6.555596 4.631057 5.274026 2.799980 19 C 6.699500 6.356199 4.394155 4.564408 2.417046 20 C 5.314487 5.200258 3.441320 3.363091 1.394805 21 H 4.912647 5.407277 3.799066 3.183215 2.140102 22 H 7.332386 7.283876 5.262775 5.199446 3.396264 23 H 8.526693 7.589570 5.610726 6.280329 3.883574 24 H 7.859410 6.176555 4.678775 5.899842 3.399777 25 H 5.682350 3.805449 2.945250 4.236947 2.151147 26 O 2.821113 3.692108 3.337778 2.585957 2.380738 27 H 1.900254 3.434693 3.555710 2.548148 3.214798 28 H 3.440474 2.438479 2.632488 3.041508 2.125951 16 17 18 19 20 16 C 0.000000 17 C 1.391098 0.000000 18 C 2.409357 1.390931 0.000000 19 C 2.772785 2.404338 1.391849 0.000000 20 C 2.402534 2.781242 2.414822 1.391218 0.000000 21 H 3.379746 3.862980 3.398052 2.153966 1.081939 22 H 3.856628 3.387520 2.148661 1.083870 2.145835 23 H 3.392797 2.150818 1.083595 2.151870 3.397011 24 H 2.146575 1.083828 2.150897 3.389546 3.864998 25 H 1.085826 2.144532 3.389550 3.858475 3.388707 26 O 3.625260 4.756860 4.968691 4.143428 2.776955 27 H 4.407810 5.614406 5.882549 5.048378 3.663542 28 H 2.617556 3.988847 4.765599 4.510342 3.362249 21 22 23 24 25 21 H 0.000000 22 H 2.479489 0.000000 23 H 4.294698 2.478122 0.000000 24 H 4.946641 4.287019 2.481624 0.000000 25 H 4.278085 4.942283 4.284777 2.463210 0.000000 26 O 2.453441 4.783221 6.020987 5.707200 3.973622 27 H 3.238608 5.655692 6.942645 6.534424 4.615505 28 H 3.689696 5.455973 5.827627 4.671805 2.404006 26 27 28 26 O 0.000000 27 H 0.970348 0.000000 28 H 2.067828 2.431641 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629573 0.754816 0.489065 2 6 0 0.379547 -0.122058 -0.297318 3 6 0 1.799765 -0.244454 0.299716 4 6 0 2.524903 -1.384789 -0.407208 5 8 0 2.655736 -2.470859 0.385334 6 1 0 3.091579 -3.160080 -0.142412 7 8 0 2.895587 -1.350560 -1.550159 8 6 0 2.651499 1.014596 0.235525 9 8 0 3.935194 0.757811 0.536689 10 1 0 4.422420 1.595886 0.483846 11 8 0 2.256405 2.130831 0.002126 12 1 0 1.727133 -0.501004 1.361141 13 1 0 -0.023459 -1.136259 -0.341065 14 1 0 0.436615 0.237490 -1.326791 15 6 0 -2.047193 0.266457 0.246734 16 6 0 -2.577212 -0.750512 1.039834 17 6 0 -3.860290 -1.236513 0.810344 18 6 0 -4.632582 -0.703651 -0.216454 19 6 0 -4.115494 0.321835 -1.002737 20 6 0 -2.831526 0.805645 -0.772862 21 1 0 -2.432640 1.615319 -1.369445 22 1 0 -4.716156 0.749112 -1.797352 23 1 0 -5.633606 -1.077509 -0.396341 24 1 0 -4.258100 -2.024389 1.439377 25 1 0 -1.987860 -1.162912 1.853227 26 8 0 -0.561613 2.123407 0.134042 27 1 0 0.372718 2.374523 0.059596 28 1 0 -0.420181 0.636546 1.564131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9968458 0.2687917 0.2336093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.1825142491 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005363 0.000627 -0.000845 Ang= -0.63 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) = -802.804083865 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0038 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 0.000065680 0.000973374 0.000184652 2 6 -0.000363974 -0.000128500 0.000089876 3 6 0.000418015 0.000272669 0.000467437 4 6 -0.000476246 -0.000176093 0.000478217 5 8 -0.000005048 -0.000400456 0.000094417 6 1 -0.000196280 -0.000120120 -0.000125442 7 8 0.000473881 0.000341128 -0.000589324 8 6 -0.000212023 0.000289944 -0.001388432 9 8 0.000249953 -0.000063052 0.000472281 10 1 0.000221671 0.000107373 -0.000154789 11 8 -0.001049000 -0.000397467 0.000202111 12 1 -0.000020207 -0.000016186 0.000029597 13 1 0.000167565 -0.000040089 -0.000129537 14 1 0.000010322 -0.000069465 -0.000003215 15 6 0.000176668 -0.001066508 -0.000931704 16 6 -0.000526364 0.000639610 -0.000143703 17 6 0.000440386 0.000223350 0.000244051 18 6 -0.000023003 -0.000628303 0.000054015 19 6 -0.000161335 0.000606856 0.000073472 20 6 0.000765793 0.000326034 0.000229634 21 1 -0.000161890 -0.000064954 -0.000094617 22 1 0.000062650 -0.000078284 -0.000007197 23 1 0.000032993 -0.000022121 -0.000057842 24 1 -0.000121553 -0.000046552 -0.000003853 25 1 -0.000082039 -0.000134412 0.000089427 26 8 0.000770035 -0.000627938 0.000704729 27 1 -0.000215156 0.000411695 0.000006935 28 1 -0.000241494 -0.000111534 0.000208804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388432 RMS 0.000398134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780306 RMS 0.000200638 Search for a local minimum. Step number 23 out of a maximum of 163 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 21 22 23 DE= -2.28D-04 DEPred=-2.36D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D+00 6.1774D-01 Trust test= 9.65D-01 RLast= 2.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00117 0.00253 0.00342 0.00452 0.00916 Eigenvalues --- 0.01314 0.01397 0.01610 0.01721 0.01762 Eigenvalues --- 0.01765 0.01765 0.01767 0.01777 0.01783 Eigenvalues --- 0.01904 0.01997 0.02075 0.03177 0.03792 Eigenvalues --- 0.03874 0.04547 0.04709 0.05253 0.05451 Eigenvalues --- 0.06092 0.06223 0.06618 0.08860 0.09164 Eigenvalues --- 0.14199 0.14742 0.15874 0.15981 0.15999 Eigenvalues --- 0.16003 0.16013 0.16201 0.16674 0.17853 Eigenvalues --- 0.19351 0.20578 0.21052 0.21928 0.22021 Eigenvalues --- 0.23139 0.23934 0.25045 0.25370 0.26239 Eigenvalues --- 0.26684 0.27717 0.28464 0.28733 0.30034 Eigenvalues --- 0.32529 0.33713 0.34228 0.34802 0.34808 Eigenvalues --- 0.34811 0.34814 0.34820 0.34829 0.34838 Eigenvalues --- 0.34895 0.35420 0.36243 0.38213 0.39203 Eigenvalues --- 0.39950 0.40421 0.41445 0.41795 0.42324 Eigenvalues --- 0.46591 0.74844 0.94298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-1.46585774D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63886 -0.63886 Iteration 1 RMS(Cart)= 0.03874251 RMS(Int)= 0.00051711 Iteration 2 RMS(Cart)= 0.00082979 RMS(Int)= 0.00002823 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93098 -0.00008 0.00180 -0.00147 0.00033 2.93132 R2 2.87019 -0.00027 -0.00195 0.00223 0.00028 2.87046 R3 2.67495 0.00029 0.00299 -0.00429 -0.00130 2.67365 R4 2.08179 -0.00034 -0.00149 0.00105 -0.00045 2.08134 R5 2.92050 0.00016 0.00286 -0.00160 0.00124 2.92174 R6 2.06398 -0.00012 -0.00093 0.00025 -0.00069 2.06330 R7 2.06348 0.00003 -0.00010 0.00038 0.00028 2.06376 R8 2.88202 -0.00032 -0.00145 -0.00007 -0.00151 2.88051 R9 2.87510 -0.00007 -0.00040 -0.00015 -0.00057 2.87453 R10 2.06812 -0.00004 -0.00016 -0.00006 -0.00022 2.06790 R11 2.55273 -0.00055 0.00007 -0.00106 -0.00099 2.55174 R12 2.27154 -0.00078 -0.00312 0.00213 -0.00099 2.27055 R13 1.83556 -0.00016 -0.00210 0.00185 -0.00025 1.83532 R14 2.53851 0.00056 -0.00159 0.00126 -0.00033 2.53818 R15 2.28067 0.00012 0.00145 -0.00089 0.00055 2.28122 R16 1.83464 -0.00000 -0.00262 0.00282 0.00020 1.83484 R17 5.33113 -0.00061 0.02407 -0.06504 -0.04108 5.29005 R18 3.59096 -0.00034 0.02731 -0.07288 -0.04545 3.54551 R19 2.63490 0.00044 0.00253 0.00014 0.00267 2.63757 R20 2.63580 -0.00060 -0.00447 0.00140 -0.00306 2.63274 R21 2.62879 -0.00027 -0.00154 -0.00003 -0.00157 2.62723 R22 2.05191 -0.00015 -0.00110 0.00079 -0.00031 2.05161 R23 2.62848 0.00012 -0.00075 0.00186 0.00111 2.62959 R24 2.04814 -0.00004 -0.00007 0.00010 0.00003 2.04816 R25 2.63021 -0.00048 -0.00214 0.00005 -0.00210 2.62812 R26 2.04770 -0.00002 -0.00028 0.00018 -0.00010 2.04760 R27 2.62902 0.00000 -0.00104 0.00213 0.00110 2.63012 R28 2.04822 -0.00001 -0.00038 0.00037 -0.00001 2.04821 R29 2.04457 0.00001 0.00011 -0.00068 -0.00057 2.04400 R30 1.83369 -0.00059 0.00038 -0.00140 -0.00090 1.83279 A1 1.92259 0.00041 0.00325 -0.00153 0.00172 1.92431 A2 1.96949 -0.00024 -0.00149 -0.00272 -0.00424 1.96525 A3 1.88643 -0.00004 0.00574 -0.00429 0.00145 1.88789 A4 1.89196 -0.00026 -0.00655 0.00846 0.00194 1.89390 A5 1.87401 -0.00005 -0.00204 0.00106 -0.00101 1.87300 A6 1.91711 0.00019 0.00115 -0.00087 0.00025 1.91736 A7 2.03399 -0.00021 0.00238 -0.00333 -0.00100 2.03298 A8 1.88096 0.00000 0.00012 0.00195 0.00207 1.88303 A9 1.90271 0.00009 -0.00079 -0.00210 -0.00287 1.89984 A10 1.85565 0.00004 0.00159 -0.00221 -0.00059 1.85505 A11 1.92012 0.00005 -0.00413 0.00449 0.00035 1.92047 A12 1.86218 0.00004 0.00095 0.00159 0.00254 1.86472 A13 1.89345 -0.00003 -0.00003 -0.00329 -0.00328 1.89017 A14 2.01819 -0.00001 0.00101 -0.00068 0.00024 2.01843 A15 1.90948 -0.00008 -0.00260 0.00082 -0.00176 1.90773 A16 1.91031 0.00001 -0.00268 0.00404 0.00139 1.91170 A17 1.88161 0.00006 0.00262 -0.00085 0.00174 1.88336 A18 1.84634 0.00006 0.00188 0.00003 0.00193 1.84826 A19 1.95547 -0.00019 0.00089 -0.00225 -0.00136 1.95410 A20 2.17253 0.00029 -0.00039 0.00198 0.00158 2.17411 A21 2.15422 -0.00010 -0.00040 0.00009 -0.00031 2.15391 A22 1.87043 -0.00021 0.00174 -0.00248 -0.00074 1.86969 A23 1.94693 -0.00013 -0.00284 0.00277 -0.00003 1.94689 A24 2.20220 0.00006 0.00272 -0.00221 0.00039 2.20259 A25 2.13293 0.00008 -0.00007 -0.00005 -0.00008 2.13286 A26 1.87797 0.00028 -0.00165 0.00307 0.00142 1.87938 A27 1.89181 -0.00010 -0.00277 0.00482 0.00202 1.89384 A28 2.02336 -0.00032 -0.00085 0.00105 0.00012 2.02348 A29 2.09273 0.00055 -0.00137 -0.00192 -0.00334 2.08939 A30 2.11436 -0.00050 0.00191 0.00128 0.00313 2.11749 A31 2.07600 -0.00006 -0.00027 0.00036 0.00006 2.07606 A32 2.10783 -0.00000 0.00060 -0.00039 0.00022 2.10805 A33 2.09069 -0.00009 -0.00012 0.00032 0.00018 2.09087 A34 2.08462 0.00009 -0.00045 0.00006 -0.00040 2.08422 A35 2.09447 -0.00012 -0.00131 0.00080 -0.00051 2.09395 A36 2.09066 0.00019 0.00154 -0.00061 0.00093 2.09159 A37 2.09802 -0.00007 -0.00025 -0.00018 -0.00043 2.09759 A38 2.08634 0.00006 0.00002 -0.00025 -0.00024 2.08611 A39 2.09821 -0.00004 -0.00018 0.00011 -0.00008 2.09813 A40 2.09858 -0.00001 0.00014 0.00018 0.00033 2.09891 A41 2.10105 0.00007 0.00146 -0.00034 0.00112 2.10217 A42 2.09292 0.00006 0.00019 -0.00006 0.00013 2.09305 A43 2.08921 -0.00012 -0.00165 0.00039 -0.00126 2.08796 A44 2.10056 0.00006 -0.00052 -0.00008 -0.00059 2.09996 A45 2.07721 0.00015 0.00116 -0.00189 -0.00074 2.07648 A46 2.10528 -0.00021 -0.00060 0.00194 0.00133 2.10661 A47 1.63307 0.00017 -0.00553 0.01191 0.00635 1.63941 A48 1.89197 -0.00021 0.00003 -0.00024 -0.00025 1.89172 D1 -2.64885 -0.00012 0.00212 -0.00527 -0.00318 -2.65203 D2 -0.56605 -0.00020 0.00579 -0.00882 -0.00304 -0.56910 D3 1.44875 -0.00011 0.00657 -0.00700 -0.00044 1.44830 D4 1.51726 0.00008 0.00921 -0.01317 -0.00400 1.51327 D5 -2.68313 0.00000 0.01288 -0.01672 -0.00386 -2.68698 D6 -0.66833 0.00009 0.01366 -0.01490 -0.00125 -0.66958 D7 -0.60627 0.00002 0.00474 -0.00733 -0.00260 -0.60887 D8 1.47652 -0.00006 0.00841 -0.01088 -0.00246 1.47406 D9 -2.79187 0.00003 0.00919 -0.00906 0.00014 -2.79172 D10 1.51124 -0.00007 -0.01144 -0.05353 -0.06497 1.44627 D11 -1.61508 0.00016 -0.02397 -0.03188 -0.05585 -1.67093 D12 -2.60925 -0.00027 -0.01555 -0.05228 -0.06784 -2.67709 D13 0.54762 -0.00004 -0.02807 -0.03063 -0.05872 0.48890 D14 -0.53904 -0.00022 -0.01889 -0.04818 -0.06705 -0.60610 D15 2.61782 0.00001 -0.03141 -0.02653 -0.05793 2.55989 D16 -0.71207 -0.00012 -0.00836 0.00277 -0.00557 -0.71764 D17 -0.74699 0.00016 -0.00809 0.01652 0.00842 -0.73857 D18 -2.84643 -0.00030 -0.00684 0.00051 -0.00633 -2.85276 D19 -2.88135 -0.00002 -0.00657 0.01426 0.00766 -2.87369 D20 1.39404 -0.00019 -0.00124 -0.00514 -0.00638 1.38767 D21 1.35912 0.00009 -0.00097 0.00861 0.00762 1.36674 D22 2.90795 -0.00004 0.00847 0.01094 0.01942 2.92737 D23 -1.22218 -0.00006 0.00563 0.01317 0.01883 -1.20335 D24 0.85953 -0.00005 0.00680 0.01337 0.02017 0.87970 D25 0.81156 0.00005 0.00566 0.01219 0.01784 0.82940 D26 2.96462 0.00003 0.00281 0.01442 0.01724 2.98186 D27 -1.23686 0.00004 0.00399 0.01462 0.01859 -1.21827 D28 -1.19846 -0.00004 0.00572 0.00930 0.01501 -1.18345 D29 0.95459 -0.00006 0.00288 0.01153 0.01441 0.96900 D30 3.03630 -0.00005 0.00405 0.01173 0.01576 3.05206 D31 -1.87145 0.00009 0.03040 0.03138 0.06174 -1.80971 D32 1.22406 0.00011 0.03266 0.02693 0.05956 1.28362 D33 2.19512 0.00011 0.03098 0.03175 0.06277 2.25788 D34 -0.99256 0.00013 0.03324 0.02730 0.06058 -0.93197 D35 0.19472 0.00001 0.02875 0.03009 0.05883 0.25355 D36 -2.99296 0.00002 0.03101 0.02564 0.05665 -2.93631 D37 -2.93669 -0.00003 -0.01556 -0.00231 -0.01788 -2.95457 D38 0.25533 -0.00024 -0.01072 -0.01382 -0.02456 0.23077 D39 -0.79252 -0.00006 -0.01701 -0.00394 -0.02096 -0.81347 D40 2.39950 -0.00028 -0.01217 -0.01545 -0.02763 2.37186 D41 1.23045 0.00004 -0.01426 -0.00295 -0.01721 1.21324 D42 -1.86072 -0.00018 -0.00942 -0.01447 -0.02389 -1.88461 D43 3.10310 -0.00014 0.04261 -0.05168 -0.00907 3.09403 D44 0.00702 -0.00016 0.04038 -0.04735 -0.00697 0.00005 D45 -3.13571 0.00011 -0.00838 0.00788 -0.00051 -3.13622 D46 -0.04221 0.00032 -0.01292 0.01878 0.00587 -0.03634 D47 0.20702 0.00031 0.00332 0.01454 0.01790 0.22492 D48 0.22148 0.00018 0.00192 0.00901 0.01088 0.23236 D49 -2.87914 0.00008 0.00870 0.00181 0.01056 -2.86858 D50 -2.86468 -0.00005 0.00729 -0.00371 0.00354 -2.86115 D51 0.02989 -0.00013 0.00735 -0.00952 -0.00217 0.02772 D52 -3.11100 0.00015 -0.00871 0.01502 0.00632 -3.10468 D53 0.04161 0.00012 -0.01072 0.01658 0.00586 0.04747 D54 0.01566 -0.00008 0.00358 -0.00614 -0.00256 0.01310 D55 -3.11492 -0.00011 0.00157 -0.00459 -0.00301 -3.11793 D56 3.11218 -0.00014 0.01103 -0.01734 -0.00632 3.10587 D57 -0.04732 -0.00018 0.01338 -0.01939 -0.00601 -0.05334 D58 -0.01428 0.00008 -0.00136 0.00412 0.00277 -0.01152 D59 3.10940 0.00004 0.00100 0.00207 0.00307 3.11247 D60 -0.00481 -0.00002 -0.00344 0.00249 -0.00095 -0.00576 D61 -3.13690 0.00003 -0.00031 0.00123 0.00093 -3.13597 D62 3.12581 0.00001 -0.00144 0.00094 -0.00050 3.12531 D63 -0.00629 0.00006 0.00169 -0.00031 0.00138 -0.00490 D64 -0.00755 0.00011 0.00104 0.00323 0.00428 -0.00327 D65 -3.13831 0.00006 0.00422 -0.00152 0.00270 -3.13560 D66 3.12450 0.00007 -0.00209 0.00449 0.00240 3.12690 D67 -0.00625 0.00001 0.00109 -0.00027 0.00082 -0.00543 D68 0.00889 -0.00011 0.00116 -0.00524 -0.00408 0.00481 D69 -3.12967 -0.00003 0.00131 -0.00209 -0.00078 -3.13044 D70 3.13964 -0.00006 -0.00202 -0.00049 -0.00251 3.13713 D71 0.00109 0.00002 -0.00187 0.00266 0.00079 0.00188 D72 0.00213 0.00002 -0.00099 0.00153 0.00055 0.00268 D73 -3.12126 0.00005 -0.00340 0.00366 0.00026 -3.12100 D74 3.14069 -0.00006 -0.00113 -0.00161 -0.00274 3.13794 D75 0.01730 -0.00003 -0.00354 0.00051 -0.00303 0.01427 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.146920 0.001800 NO RMS Displacement 0.038632 0.001200 NO Predicted change in Energy=-7.749725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215327 -0.938782 0.048755 2 6 0 0.079621 -0.403614 1.474510 3 6 0 1.569356 -0.253385 1.860010 4 6 0 1.650973 0.557848 3.147926 5 8 0 2.038371 1.831012 2.919129 6 1 0 2.024492 2.292137 3.773772 7 8 0 1.357461 0.141001 4.235925 8 6 0 2.340246 -1.553862 2.028383 9 8 0 3.545861 -1.344533 2.582204 10 1 0 3.988679 -2.205239 2.658736 11 8 0 1.974045 -2.650004 1.679629 12 1 0 2.091138 0.305133 1.076897 13 1 0 -0.359817 0.592538 1.556415 14 1 0 -0.433138 -1.036413 2.202053 15 6 0 -1.552488 -0.413038 -0.444100 16 6 0 -1.628474 0.859296 -1.012859 17 6 0 -2.847762 1.379916 -1.431358 18 6 0 -4.009849 0.627404 -1.291342 19 6 0 -3.939339 -0.645356 -0.735227 20 6 0 -2.718368 -1.164719 -0.314993 21 1 0 -2.655871 -2.161370 0.100600 22 1 0 -4.838927 -1.241161 -0.632664 23 1 0 -4.961380 1.027141 -1.621283 24 1 0 -2.888389 2.367594 -1.875827 25 1 0 -0.725297 1.448097 -1.140334 26 8 0 -0.240195 -2.352296 -0.007089 27 1 0 0.496778 -2.692458 0.523770 28 1 0 0.559939 -0.551113 -0.630770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551185 0.000000 3 C 2.633535 1.546120 0.000000 4 C 3.915078 2.488750 1.524299 0.000000 5 O 4.581479 3.304115 2.384621 1.350322 0.000000 6 H 5.415845 4.041806 3.217035 1.881211 0.971208 7 O 4.601302 3.091099 2.417728 1.201521 2.248049 8 C 3.290623 2.596203 1.521138 2.487527 3.513108 9 O 4.552969 3.758608 2.370389 2.744030 3.531307 10 H 5.107796 4.464188 3.209490 3.652236 4.490304 11 O 3.222015 2.945707 2.437231 3.542681 4.649732 12 H 2.814991 2.169474 1.094288 2.132316 2.392679 13 H 2.153801 1.091849 2.128254 2.564642 3.023592 14 H 2.166487 1.092097 2.177179 2.789240 3.852879 15 C 1.518984 2.518915 3.883339 4.909932 5.407526 16 C 2.521328 3.271014 4.440445 5.306390 5.463562 17 C 3.807468 4.493842 5.745581 6.471804 6.557782 18 C 4.318240 5.043481 6.467947 7.194222 7.467107 19 C 3.816935 4.592757 6.102017 6.912175 7.430998 20 C 2.539405 3.407396 4.893439 5.835254 6.485408 21 H 2.730140 3.529908 4.958676 5.935423 6.776365 22 H 4.683316 5.416068 6.946597 7.723218 8.327707 23 H 5.401750 6.086270 7.510636 8.166321 8.382008 24 H 4.667056 5.264356 6.379460 7.008501 6.895831 25 H 2.714994 3.303654 4.142769 4.982807 4.925821 26 O 1.414835 2.468761 3.341551 4.690371 5.590588 27 H 1.951438 2.513312 2.980778 4.333919 5.345655 28 H 1.101399 2.164409 2.703988 4.086403 4.523501 6 7 8 9 10 6 H 0.000000 7 O 2.299108 0.000000 8 C 4.235303 2.951553 0.000000 9 O 4.118224 3.119407 1.343147 0.000000 10 H 5.032666 3.862082 1.881215 0.970958 0.000000 11 O 5.367750 3.834650 1.207171 2.233719 2.283685 12 H 3.350487 3.247257 2.103151 2.665252 3.522052 13 H 3.672906 3.214452 3.481398 4.478707 5.286974 14 H 4.426001 2.954519 2.826584 4.008976 4.596431 15 C 6.156558 5.538718 4.750582 6.001613 6.598796 16 C 6.189429 6.081241 5.551867 6.674960 7.377289 17 C 7.187794 7.164977 6.891465 8.025566 8.736082 18 C 8.052328 7.719798 7.490140 8.716745 9.359670 19 C 8.032884 7.306627 6.920702 8.217203 8.763886 20 C 7.152802 6.247251 5.588598 6.904104 7.410144 21 H 7.431804 6.205534 5.389489 6.729566 7.120114 22 H 8.888610 8.000547 7.662864 8.980576 9.470449 23 H 8.916796 8.661402 8.561272 9.780966 10.434098 24 H 7.487327 7.767784 7.613101 8.663343 9.421632 25 H 5.694048 5.911897 5.333861 6.316554 7.071164 26 O 6.402693 5.174186 3.382207 4.696195 5.001162 27 H 6.143501 4.748617 2.637923 3.918030 4.121751 28 H 5.443251 4.979938 3.353520 4.457404 5.031227 11 12 13 14 15 11 O 0.000000 12 H 3.018250 0.000000 13 H 3.997022 2.513905 0.000000 14 H 2.944680 3.072082 1.753769 0.000000 15 C 4.685155 4.013130 2.536870 2.940011 0.000000 16 C 5.704632 4.302289 2.877815 3.918954 1.395741 17 C 7.012012 5.642626 3.966940 4.987056 2.422209 18 C 7.441442 6.552438 4.629650 5.269246 2.799814 19 C 6.694644 6.368192 4.426848 4.590641 2.415737 20 C 5.310681 5.218158 3.486099 3.402096 1.393187 21 H 4.916118 5.437911 3.869789 3.259168 2.137946 22 H 7.331312 7.303384 5.311963 5.242950 3.394411 23 H 8.515723 7.585478 5.609013 6.275438 3.883352 24 H 7.839696 6.145569 4.617877 5.851891 3.400940 25 H 5.659776 3.762284 2.852719 4.174888 2.152396 26 O 2.799376 3.697576 3.336301 2.578582 2.381977 27 H 1.876201 3.439983 3.548424 2.534534 3.214346 28 H 3.426804 2.448235 2.633946 3.040823 2.125149 16 17 18 19 20 16 C 0.000000 17 C 1.390269 0.000000 18 C 2.408790 1.391519 0.000000 19 C 2.771489 2.403719 1.390739 0.000000 20 C 2.402399 2.781759 2.415137 1.391799 0.000000 21 H 3.379313 3.863214 3.398238 2.155039 1.081636 22 H 3.855318 3.387137 2.147734 1.083864 2.145584 23 H 3.392140 2.151257 1.083542 2.151025 3.397315 24 H 2.146408 1.083842 2.151176 3.388707 3.865534 25 H 1.085664 2.143409 3.388897 3.857036 3.388263 26 O 3.640496 4.770467 4.973752 4.138538 2.765228 27 H 4.415074 5.620739 5.884369 5.045278 3.657140 28 H 2.631425 3.997779 4.765314 4.501477 3.350153 21 22 23 24 25 21 H 0.000000 22 H 2.479959 0.000000 23 H 4.294980 2.477409 0.000000 24 H 4.946903 4.286394 2.481713 0.000000 25 H 4.277298 4.940829 4.284031 2.462802 0.000000 26 O 2.425601 4.772243 6.026260 5.725599 3.995316 27 H 3.224953 5.649191 6.944650 6.543818 4.626759 28 H 3.670049 5.442786 5.827261 4.686149 2.430705 26 27 28 26 O 0.000000 27 H 0.969872 0.000000 28 H 2.067233 2.433580 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626076 0.756314 0.483952 2 6 0 0.380038 -0.131928 -0.293826 3 6 0 1.801111 -0.249581 0.303834 4 6 0 2.529026 -1.381658 -0.411728 5 8 0 2.596579 -2.497216 0.346123 6 1 0 3.031267 -3.180911 -0.189463 7 8 0 2.950155 -1.318615 -1.535262 8 6 0 2.645878 1.014154 0.247228 9 8 0 3.926078 0.766626 0.569504 10 1 0 4.410285 1.606799 0.520376 11 8 0 2.249112 2.126299 -0.003713 12 1 0 1.727303 -0.513591 1.363228 13 1 0 -0.023342 -1.146006 -0.326451 14 1 0 0.436291 0.219565 -1.326281 15 6 0 -2.046511 0.272858 0.247415 16 6 0 -2.551013 -0.787564 1.001787 17 6 0 -3.832368 -1.276516 0.773961 18 6 0 -4.630318 -0.703084 -0.211318 19 6 0 -4.137469 0.360832 -0.959206 20 6 0 -2.853866 0.848245 -0.731398 21 1 0 -2.473360 1.687651 -1.297568 22 1 0 -4.757279 0.819058 -1.721195 23 1 0 -5.631594 -1.077456 -0.388393 24 1 0 -4.210722 -2.097191 1.372336 25 1 0 -1.941872 -1.231719 1.783029 26 8 0 -0.547826 2.119386 0.112914 27 1 0 0.387880 2.360498 0.029421 28 1 0 -0.418238 0.649034 1.560229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9979388 0.2699519 0.2334760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.8916528845 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.006038 0.000074 0.000044 Ang= -0.69 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) = -802.804182037 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0038 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 -0.000066984 0.000319852 0.000264877 2 6 -0.000218293 -0.000143671 -0.000198351 3 6 0.000213592 0.000005566 0.000012991 4 6 -0.000079035 -0.000295443 0.000056166 5 8 0.000107105 0.000090871 -0.000092143 6 1 -0.000118670 -0.000004976 -0.000051574 7 8 0.000045506 0.000012243 0.000141973 8 6 -0.000363799 -0.000027419 -0.000341255 9 8 0.000346903 0.000044385 -0.000027384 10 1 0.000003190 0.000160002 -0.000124983 11 8 -0.000454401 -0.000246491 0.000310611 12 1 0.000024547 0.000096053 0.000076924 13 1 0.000025593 0.000056782 -0.000038208 14 1 0.000048144 0.000026032 0.000019394 15 6 0.000675729 0.000587114 -0.000295428 16 6 -0.000491913 0.000025166 -0.000038406 17 6 0.000266890 0.000042154 -0.000106779 18 6 -0.000003631 -0.000141217 0.000123328 19 6 -0.000277905 -0.000129459 -0.000118634 20 6 0.000323788 0.000029865 0.000117758 21 1 -0.000233360 -0.000117227 0.000033333 22 1 -0.000000576 -0.000029667 0.000045834 23 1 -0.000008771 0.000025252 0.000000893 24 1 -0.000058613 -0.000042592 0.000014887 25 1 0.000064252 -0.000049026 0.000103387 26 8 -0.000131481 -0.000431741 -0.000132995 27 1 0.000299688 0.000153016 0.000066575 28 1 0.000062504 -0.000015424 0.000177208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675729 RMS 0.000196598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740159 RMS 0.000130515 Search for a local minimum. Step number 24 out of a maximum of 163 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 21 22 23 24 DE= -9.82D-05 DEPred=-7.75D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.0964D-01 Trust test= 1.27D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00085 0.00245 0.00362 0.00430 0.00915 Eigenvalues --- 0.01301 0.01328 0.01649 0.01725 0.01763 Eigenvalues --- 0.01765 0.01765 0.01767 0.01777 0.01782 Eigenvalues --- 0.01944 0.02027 0.02090 0.03076 0.03792 Eigenvalues --- 0.03892 0.04597 0.04719 0.05284 0.05466 Eigenvalues --- 0.06103 0.06243 0.06605 0.08841 0.09194 Eigenvalues --- 0.13974 0.14858 0.15872 0.15998 0.16001 Eigenvalues --- 0.16012 0.16035 0.16179 0.16672 0.17836 Eigenvalues --- 0.19442 0.20387 0.21089 0.21985 0.22103 Eigenvalues --- 0.23444 0.24185 0.25001 0.25380 0.26236 Eigenvalues --- 0.26828 0.27851 0.28505 0.28702 0.30089 Eigenvalues --- 0.32628 0.33645 0.34310 0.34803 0.34808 Eigenvalues --- 0.34813 0.34817 0.34820 0.34830 0.34869 Eigenvalues --- 0.34899 0.35911 0.36232 0.38446 0.39310 Eigenvalues --- 0.39967 0.40482 0.41488 0.41795 0.42748 Eigenvalues --- 0.46600 0.74812 0.95520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-6.21510063D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64545 -0.37570 -0.26975 Iteration 1 RMS(Cart)= 0.02965336 RMS(Int)= 0.00040700 Iteration 2 RMS(Cart)= 0.00061155 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93132 -0.00023 0.00098 -0.00169 -0.00071 2.93061 R2 2.87046 -0.00012 -0.00065 0.00079 0.00014 2.87061 R3 2.67365 0.00036 0.00042 0.00004 0.00047 2.67412 R4 2.08134 -0.00007 -0.00092 0.00058 -0.00033 2.08101 R5 2.92174 0.00006 0.00201 -0.00059 0.00138 2.92313 R6 2.06330 0.00004 -0.00084 0.00054 -0.00030 2.06300 R7 2.06376 -0.00002 0.00014 -0.00004 0.00010 2.06386 R8 2.88051 -0.00006 -0.00159 0.00059 -0.00099 2.87951 R9 2.87453 -0.00009 -0.00054 -0.00001 -0.00058 2.87395 R10 2.06790 0.00001 -0.00021 0.00008 -0.00013 2.06778 R11 2.55174 0.00010 -0.00061 0.00085 0.00024 2.55198 R12 2.27055 0.00011 -0.00196 0.00150 -0.00046 2.27009 R13 1.83532 -0.00005 -0.00105 0.00066 -0.00039 1.83493 R14 2.53818 0.00028 -0.00088 0.00115 0.00027 2.53845 R15 2.28122 0.00008 0.00097 -0.00051 0.00046 2.28168 R16 1.83484 -0.00015 -0.00098 0.00032 -0.00065 1.83419 R17 5.29005 -0.00009 -0.01635 -0.00118 -0.01763 5.27243 R18 3.54551 -0.00022 -0.01781 -0.00146 -0.01914 3.52637 R19 2.63757 -0.00009 0.00279 -0.00123 0.00156 2.63913 R20 2.63274 0.00022 -0.00386 0.00237 -0.00149 2.63125 R21 2.62723 -0.00008 -0.00166 0.00025 -0.00141 2.62582 R22 2.05161 0.00001 -0.00066 0.00062 -0.00004 2.05157 R23 2.62959 0.00017 0.00040 0.00077 0.00117 2.63076 R24 2.04816 -0.00004 -0.00001 -0.00009 -0.00011 2.04806 R25 2.62812 -0.00007 -0.00226 0.00070 -0.00155 2.62656 R26 2.04760 0.00002 -0.00018 0.00016 -0.00002 2.04758 R27 2.63012 0.00006 0.00027 0.00076 0.00104 2.63115 R28 2.04821 0.00002 -0.00017 0.00021 0.00004 2.04824 R29 2.04400 0.00011 -0.00032 0.00024 -0.00008 2.04391 R30 1.83279 0.00003 -0.00042 0.00012 -0.00017 1.83262 A1 1.92431 0.00017 0.00248 0.00029 0.00275 1.92706 A2 1.96525 0.00005 -0.00336 0.00069 -0.00271 1.96255 A3 1.88789 -0.00012 0.00336 -0.00299 0.00039 1.88827 A4 1.89390 -0.00023 -0.00151 0.00088 -0.00057 1.89333 A5 1.87300 0.00007 -0.00151 0.00196 0.00043 1.87343 A6 1.91736 0.00006 0.00065 -0.00076 -0.00014 1.91722 A7 2.03298 -0.00018 0.00036 -0.00090 -0.00062 2.03236 A8 1.88303 0.00002 0.00139 0.00013 0.00153 1.88457 A9 1.89984 0.00012 -0.00219 0.00054 -0.00161 1.89822 A10 1.85505 0.00006 0.00029 -0.00066 -0.00031 1.85474 A11 1.92047 0.00001 -0.00152 0.00115 -0.00038 1.92009 A12 1.86472 -0.00001 0.00204 -0.00031 0.00173 1.86645 A13 1.89017 0.00001 -0.00213 -0.00093 -0.00299 1.88718 A14 2.01843 0.00001 0.00058 0.00079 0.00121 2.01964 A15 1.90773 -0.00004 -0.00223 0.00122 -0.00098 1.90674 A16 1.91170 -0.00002 -0.00023 0.00056 0.00038 1.91208 A17 1.88336 -0.00002 0.00223 -0.00180 0.00039 1.88375 A18 1.84826 0.00005 0.00204 -0.00000 0.00208 1.85034 A19 1.95410 -0.00025 -0.00050 -0.00125 -0.00175 1.95235 A20 2.17411 0.00021 0.00086 0.00075 0.00160 2.17571 A21 2.15391 0.00004 -0.00037 0.00037 0.00000 2.15391 A22 1.86969 -0.00003 0.00026 -0.00035 -0.00009 1.86960 A23 1.94689 -0.00024 -0.00122 -0.00057 -0.00171 1.94519 A24 2.20259 0.00013 0.00140 -0.00004 0.00118 2.20376 A25 2.13286 0.00011 -0.00008 0.00040 0.00040 2.13326 A26 1.87938 0.00004 0.00022 0.00017 0.00039 1.87977 A27 1.89384 -0.00013 0.00014 -0.00046 -0.00039 1.89344 A28 2.02348 -0.00020 -0.00028 -0.00050 -0.00087 2.02261 A29 2.08939 0.00074 -0.00273 0.00234 -0.00040 2.08898 A30 2.11749 -0.00066 0.00282 -0.00205 0.00077 2.11825 A31 2.07606 -0.00008 -0.00008 -0.00024 -0.00032 2.07574 A32 2.10805 0.00002 0.00040 -0.00014 0.00026 2.10831 A33 2.09087 -0.00013 0.00007 -0.00056 -0.00050 2.09038 A34 2.08422 0.00011 -0.00045 0.00069 0.00024 2.08446 A35 2.09395 0.00003 -0.00089 0.00065 -0.00024 2.09372 A36 2.09159 0.00005 0.00125 -0.00041 0.00084 2.09243 A37 2.09759 -0.00007 -0.00038 -0.00021 -0.00059 2.09699 A38 2.08611 0.00006 -0.00015 0.00023 0.00008 2.08619 A39 2.09813 -0.00005 -0.00013 -0.00017 -0.00030 2.09783 A40 2.09891 -0.00001 0.00027 -0.00006 0.00021 2.09912 A41 2.10217 -0.00015 0.00134 -0.00125 0.00009 2.10226 A42 2.09305 0.00012 0.00016 0.00048 0.00064 2.09369 A43 2.08796 0.00003 -0.00151 0.00078 -0.00073 2.08723 A44 2.09996 0.00012 -0.00060 0.00074 0.00014 2.10010 A45 2.07648 0.00018 0.00001 0.00071 0.00073 2.07720 A46 2.10661 -0.00031 0.00061 -0.00146 -0.00085 2.10576 A47 1.63941 -0.00004 0.00176 -0.00115 0.00054 1.63995 A48 1.89172 -0.00019 -0.00015 -0.00131 -0.00150 1.89022 D1 -2.65203 -0.00010 -0.00116 0.00317 0.00196 -2.65007 D2 -0.56910 -0.00013 0.00048 0.00184 0.00230 -0.56679 D3 1.44830 -0.00007 0.00249 0.00183 0.00431 1.45262 D4 1.51327 0.00004 0.00131 0.00137 0.00260 1.51586 D5 -2.68698 0.00001 0.00295 0.00003 0.00294 -2.68404 D6 -0.66958 0.00007 0.00496 0.00003 0.00495 -0.66463 D7 -0.60887 0.00002 0.00032 0.00395 0.00423 -0.60464 D8 1.47406 -0.00001 0.00196 0.00261 0.00458 1.47864 D9 -2.79172 0.00005 0.00397 0.00261 0.00659 -2.78514 D10 1.44627 -0.00002 -0.04676 0.00920 -0.03755 1.40872 D11 -1.67093 -0.00002 -0.04616 0.00661 -0.03955 -1.71047 D12 -2.67709 0.00001 -0.05035 0.01083 -0.03953 -2.71662 D13 0.48890 0.00000 -0.04975 0.00824 -0.04152 0.44737 D14 -0.60610 -0.00001 -0.05125 0.01149 -0.03977 -0.64586 D15 2.55989 -0.00001 -0.05065 0.00889 -0.04176 2.51813 D16 -0.71764 -0.00005 -0.00712 -0.00206 -0.00919 -0.72683 D17 -0.73857 0.00004 0.00202 -0.00083 0.00118 -0.73739 D18 -2.85276 -0.00014 -0.00697 -0.00349 -0.01049 -2.86325 D19 -2.87369 -0.00005 0.00217 -0.00227 -0.00012 -2.87380 D20 1.38767 -0.00013 -0.00464 -0.00593 -0.01060 1.37707 D21 1.36674 -0.00004 0.00450 -0.00470 -0.00022 1.36652 D22 2.92737 -0.00004 0.01611 0.00297 0.01909 2.94647 D23 -1.20335 -0.00005 0.01453 0.00353 0.01808 -1.18528 D24 0.87970 -0.00000 0.01589 0.00497 0.02085 0.90055 D25 0.82940 0.00001 0.01390 0.00385 0.01776 0.84716 D26 2.98186 -0.00001 0.01232 0.00441 0.01674 2.99860 D27 -1.21827 0.00004 0.01369 0.00585 0.01951 -1.19876 D28 -1.18345 -0.00001 0.01210 0.00399 0.01608 -1.16737 D29 0.96900 -0.00003 0.01052 0.00455 0.01507 0.98407 D30 3.05206 0.00002 0.01188 0.00599 0.01784 3.06990 D31 -1.80971 0.00008 0.05269 0.00445 0.05709 -1.75262 D32 1.28362 0.00003 0.05223 0.00158 0.05376 1.33738 D33 2.25788 0.00007 0.05360 0.00372 0.05738 2.31526 D34 -0.93197 0.00002 0.05314 0.00085 0.05405 -0.87793 D35 0.25355 0.00003 0.05011 0.00441 0.05451 0.30806 D36 -2.93631 -0.00002 0.04965 0.00153 0.05118 -2.88513 D37 -2.95457 -0.00011 -0.01811 -0.01228 -0.03041 -2.98498 D38 0.23077 -0.00008 -0.02038 -0.00679 -0.02720 0.20357 D39 -0.81347 -0.00011 -0.02071 -0.01249 -0.03320 -0.84668 D40 2.37186 -0.00008 -0.02297 -0.00700 -0.02999 2.34188 D41 1.21324 -0.00011 -0.01713 -0.01432 -0.03144 1.18180 D42 -1.88461 -0.00008 -0.01940 -0.00883 -0.02823 -1.91284 D43 3.09403 -0.00013 0.01214 -0.01930 -0.00715 3.08688 D44 0.00005 -0.00008 0.01255 -0.01647 -0.00392 -0.00387 D45 -3.13622 0.00013 -0.00387 0.00705 0.00318 -3.13304 D46 -0.03634 0.00010 -0.00167 0.00181 0.00014 -0.03620 D47 0.22492 0.00018 0.01296 0.00578 0.01878 0.24370 D48 0.23236 0.00016 0.00783 0.00539 0.01318 0.24553 D49 -2.86858 0.00022 0.01049 0.01184 0.02236 -2.84622 D50 -2.86115 0.00020 0.00536 0.01144 0.01676 -2.84439 D51 0.02772 -0.00018 0.00171 -0.00183 -0.00009 0.02764 D52 -3.10468 -0.00004 0.00040 -0.00424 -0.00384 -3.10852 D53 0.04747 -0.00004 -0.00074 -0.00300 -0.00374 0.04374 D54 0.01310 -0.00004 -0.00014 -0.00174 -0.00188 0.01122 D55 -3.11793 -0.00004 -0.00128 -0.00050 -0.00178 -3.11971 D56 3.10587 0.00005 0.00058 0.00286 0.00344 3.10931 D57 -0.05334 0.00003 0.00177 0.00267 0.00444 -0.04889 D58 -0.01152 0.00003 0.00121 0.00025 0.00147 -0.01005 D59 3.11247 0.00002 0.00240 0.00006 0.00246 3.11493 D60 -0.00576 0.00004 -0.00207 0.00363 0.00157 -0.00419 D61 -3.13597 0.00001 0.00047 -0.00028 0.00019 -3.13578 D62 3.12531 0.00004 -0.00093 0.00239 0.00146 3.12677 D63 -0.00490 0.00000 0.00161 -0.00152 0.00008 -0.00482 D64 -0.00327 -0.00002 0.00320 -0.00402 -0.00082 -0.00409 D65 -3.13560 -0.00003 0.00353 -0.00419 -0.00067 -3.13627 D66 3.12690 0.00001 0.00066 -0.00009 0.00057 3.12748 D67 -0.00543 0.00001 0.00099 -0.00027 0.00073 -0.00470 D68 0.00481 0.00001 -0.00214 0.00256 0.00042 0.00523 D69 -3.13044 -0.00001 0.00005 -0.00078 -0.00073 -3.13117 D70 3.13713 0.00001 -0.00247 0.00274 0.00026 3.13740 D71 0.00188 -0.00001 -0.00028 -0.00061 -0.00088 0.00100 D72 0.00268 -0.00001 -0.00006 -0.00069 -0.00075 0.00192 D73 -3.12100 -0.00001 -0.00127 -0.00052 -0.00178 -3.12278 D74 3.13794 0.00001 -0.00225 0.00264 0.00040 3.13834 D75 0.01427 0.00002 -0.00345 0.00282 -0.00063 0.01364 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.127823 0.001800 NO RMS Displacement 0.029620 0.001200 NO Predicted change in Energy=-3.189228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223693 -0.949125 0.066602 2 6 0 0.082135 -0.392796 1.481515 3 6 0 1.575762 -0.251399 1.858127 4 6 0 1.665366 0.557760 3.146194 5 8 0 1.988308 1.847307 2.908515 6 1 0 1.977222 2.307047 3.763713 7 8 0 1.425102 0.127136 4.241596 8 6 0 2.341364 -1.555238 2.021778 9 8 0 3.565481 -1.345224 2.533498 10 1 0 4.006391 -2.206774 2.607125 11 8 0 1.958009 -2.653890 1.699511 12 1 0 2.094501 0.306799 1.072860 13 1 0 -0.346596 0.608873 1.549647 14 1 0 -0.432859 -1.010302 2.220605 15 6 0 -1.555688 -0.418269 -0.434918 16 6 0 -1.626281 0.862742 -0.986667 17 6 0 -2.839449 1.386296 -1.416652 18 6 0 -4.002340 0.629282 -1.304138 19 6 0 -3.937396 -0.650154 -0.764977 20 6 0 -2.721328 -1.173071 -0.333278 21 1 0 -2.664147 -2.174730 0.070767 22 1 0 -4.836901 -1.249307 -0.683052 23 1 0 -4.949600 1.031866 -1.642756 24 1 0 -2.876408 2.380034 -1.847591 25 1 0 -0.722560 1.455180 -1.091206 26 8 0 -0.265591 -2.363329 0.039529 27 1 0 0.468607 -2.700071 0.576220 28 1 0 0.554930 -0.584874 -0.621699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550810 0.000000 3 C 2.633329 1.546852 0.000000 4 C 3.914477 2.486228 1.523773 0.000000 5 O 4.559544 3.269232 2.382871 1.350449 0.000000 6 H 5.395861 4.011101 3.215287 1.881114 0.971003 7 O 4.615998 3.113187 2.418038 1.201278 2.247953 8 C 3.281707 2.597551 1.520830 2.487176 3.533874 9 O 4.538757 3.761315 2.368873 2.758112 3.580554 10 H 5.092106 4.467359 3.208184 3.662464 4.538619 11 O 3.214411 2.946009 2.437875 3.534576 4.660834 12 H 2.822042 2.169343 1.094221 2.132100 2.398764 13 H 2.154503 1.091692 2.128542 2.568962 2.971871 14 H 2.165000 1.092148 2.177586 2.778143 3.808043 15 C 1.519059 2.521078 3.884828 4.914488 5.373201 16 C 2.521802 3.253764 4.425748 5.292305 5.404356 17 C 3.807415 4.483324 5.735879 6.465245 6.498218 18 C 4.318387 5.048509 6.472306 7.206487 7.424142 19 C 3.817394 4.611897 6.118382 6.938823 7.405796 20 C 2.539338 3.429535 4.910878 5.860511 6.466264 21 H 2.730922 3.564767 4.987052 5.972389 6.773103 22 H 4.683351 5.442047 6.969624 7.759387 8.310947 23 H 5.401891 6.091724 7.515538 8.180257 8.337481 24 H 4.667368 5.246381 6.362280 6.991872 6.824207 25 H 2.714787 3.268248 4.110142 4.946020 4.847715 26 O 1.415084 2.466423 3.340379 4.681103 5.571409 27 H 1.950590 2.508473 2.977427 4.318618 5.331766 28 H 1.101222 2.164241 2.702377 4.090929 4.520231 6 7 8 9 10 6 H 0.000000 7 O 2.298961 0.000000 8 C 4.252550 2.932151 0.000000 9 O 4.168342 3.109126 1.343290 0.000000 10 H 5.082302 3.844695 1.881341 0.970613 0.000000 11 O 5.373285 3.805298 1.207415 2.234302 2.284632 12 H 3.354912 3.243649 2.104417 2.650741 3.511031 13 H 3.631256 3.258462 3.483018 4.482277 5.290994 14 H 4.381150 2.971563 2.834219 4.024525 4.613879 15 C 6.126770 5.572465 4.745005 5.991420 6.587071 16 C 6.134930 6.098096 5.535302 6.649892 7.352840 17 C 7.133322 7.196363 6.878680 8.005499 8.715873 18 C 8.015808 7.775888 7.488419 8.711948 9.353125 19 C 8.014785 7.377421 6.928781 8.225341 8.769144 20 C 7.139534 6.309746 5.596712 6.911730 7.414628 21 H 7.434143 6.278245 5.407897 6.749918 7.136540 22 H 8.879958 8.084518 7.677055 8.997523 9.483977 23 H 8.879013 8.722440 8.560378 9.777437 10.428809 24 H 7.419554 7.788243 7.594967 8.635359 9.394478 25 H 5.620031 5.900418 5.304802 6.274396 7.032108 26 O 6.380609 5.168968 3.373209 4.683325 4.986671 27 H 6.124317 4.726834 2.628212 3.906044 4.108994 28 H 5.442239 4.991572 3.334805 4.426830 4.996844 11 12 13 14 15 11 O 0.000000 12 H 3.029356 0.000000 13 H 3.997410 2.505500 0.000000 14 H 2.947740 3.072396 1.754809 0.000000 15 C 4.679728 4.015346 2.540753 2.943307 0.000000 16 C 5.694680 4.288932 2.852180 3.901172 1.396567 17 C 7.003512 5.630883 3.951915 4.976444 2.422457 18 C 7.438204 6.551762 4.637776 5.277617 2.799823 19 C 6.696601 6.377867 4.453816 4.617921 2.415625 20 C 5.312368 5.230626 3.515691 3.433061 1.392398 21 H 4.924097 5.459570 3.912361 3.310037 2.137651 22 H 7.336229 7.317720 5.347954 5.280524 3.393899 23 H 8.512968 7.584172 5.617652 6.284661 3.883350 24 H 7.829043 6.126767 4.591098 5.832284 3.401536 25 H 5.644290 3.733336 2.798516 4.138916 2.152818 26 O 2.790047 3.710443 3.334817 2.572112 2.381745 27 H 1.866075 3.454192 3.544182 2.524275 3.213532 28 H 3.411374 2.457008 2.636764 3.038982 2.125406 16 17 18 19 20 16 C 0.000000 17 C 1.389523 0.000000 18 C 2.408516 1.392137 0.000000 19 C 2.771146 2.403601 1.389916 0.000000 20 C 2.402203 2.781728 2.414961 1.392347 0.000000 21 H 3.379580 3.863166 3.397588 2.154986 1.081592 22 H 3.854998 3.387387 2.147403 1.083884 2.145647 23 H 3.391682 2.151623 1.083531 2.150406 3.397305 24 H 2.146202 1.083785 2.151325 3.388184 3.865456 25 H 1.085644 2.142866 3.388864 3.856686 3.387806 26 O 3.648573 4.775447 4.972369 4.130902 2.754332 27 H 4.418688 5.622559 5.883001 5.041214 3.651657 28 H 2.643193 4.004905 4.765354 4.495084 3.341112 21 22 23 24 25 21 H 0.000000 22 H 2.479014 0.000000 23 H 4.294382 2.477395 0.000000 24 H 4.946820 4.286234 2.481460 0.000000 25 H 4.277404 4.940510 4.283838 2.463033 0.000000 26 O 2.406162 4.760256 6.024731 5.733854 4.008540 27 H 3.216460 5.642597 6.943211 6.547629 4.633066 28 H 3.656447 5.432962 5.827200 4.697613 2.452394 26 27 28 26 O 0.000000 27 H 0.969783 0.000000 28 H 2.067215 2.432389 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622470 0.755524 0.470447 2 6 0 0.383297 -0.142259 -0.295995 3 6 0 1.803854 -0.254558 0.305801 4 6 0 2.537462 -1.377688 -0.416890 5 8 0 2.546242 -2.518831 0.305210 6 1 0 2.982884 -3.196355 -0.236226 7 8 0 3.006415 -1.288886 -1.519281 8 6 0 2.642281 1.013442 0.259539 9 8 0 3.913728 0.775143 0.621567 10 1 0 4.395025 1.617021 0.580516 11 8 0 2.246983 2.121567 -0.011845 12 1 0 1.727349 -0.527530 1.362660 13 1 0 -0.020087 -1.156427 -0.319149 14 1 0 0.441975 0.200573 -1.331277 15 6 0 -2.044507 0.272641 0.242022 16 6 0 -2.535286 -0.806989 0.979540 17 6 0 -3.818867 -1.292547 0.761763 18 6 0 -4.633564 -0.698070 -0.197879 19 6 0 -4.154723 0.383052 -0.928464 20 6 0 -2.867857 0.867773 -0.710178 21 1 0 -2.498114 1.719708 -1.264560 22 1 0 -4.786556 0.857312 -1.670536 23 1 0 -5.636873 -1.070456 -0.367402 24 1 0 -4.186730 -2.127740 1.346330 25 1 0 -1.912302 -1.268208 1.739665 26 8 0 -0.541554 2.113144 0.079574 27 1 0 0.394895 2.349581 -0.007830 28 1 0 -0.413685 0.663518 1.547774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9997557 0.2703010 0.2332610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.1800553587 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003498 0.000400 0.000052 Ang= -0.40 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) = -802.804220463 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0038 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 -0.000224924 -0.000301946 0.000317202 2 6 -0.000028560 -0.000070306 -0.000161866 3 6 -0.000267828 -0.000051482 -0.000011436 4 6 0.000002171 -0.000105582 -0.000175625 5 8 0.000160100 0.000070223 -0.000203856 6 1 -0.000094710 0.000084260 0.000082697 7 8 -0.000012724 -0.000126016 0.000459097 8 6 -0.000032328 -0.000082389 -0.000712164 9 8 0.000000995 0.000213154 -0.000128239 10 1 0.000081786 -0.000140576 -0.000015610 11 8 -0.000190672 0.000036745 0.000768394 12 1 0.000064424 0.000051372 0.000099720 13 1 0.000010160 0.000076843 0.000058531 14 1 0.000010067 0.000040863 0.000022319 15 6 0.000771615 0.001201570 -0.000219692 16 6 -0.000131737 -0.000413141 0.000057356 17 6 -0.000192821 -0.000007553 -0.000045608 18 6 0.000078090 0.000243762 -0.000132427 19 6 -0.000117146 -0.000406768 0.000132944 20 6 -0.000167619 -0.000206135 0.000096990 21 1 -0.000127210 -0.000048549 -0.000000614 22 1 -0.000011338 0.000005695 0.000014773 23 1 -0.000018393 0.000039820 -0.000005728 24 1 0.000002631 -0.000006026 0.000009263 25 1 0.000080342 0.000008111 0.000038178 26 8 -0.000238175 -0.000123677 -0.000366866 27 1 0.000446298 -0.000029022 -0.000034143 28 1 0.000147504 0.000046750 0.000056408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201570 RMS 0.000246758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553649 RMS 0.000124206 Search for a local minimum. Step number 25 out of a maximum of 163 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 21 22 23 24 25 DE= -3.84D-05 DEPred=-3.19D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D+00 5.8926D-01 Trust test= 1.20D+00 RLast= 1.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00071 0.00236 0.00373 0.00444 0.00893 Eigenvalues --- 0.01309 0.01341 0.01655 0.01711 0.01763 Eigenvalues --- 0.01765 0.01765 0.01766 0.01777 0.01779 Eigenvalues --- 0.01954 0.02049 0.02109 0.02987 0.03772 Eigenvalues --- 0.03906 0.04621 0.04806 0.05290 0.05483 Eigenvalues --- 0.06111 0.06257 0.06613 0.08823 0.09271 Eigenvalues --- 0.14167 0.15108 0.15816 0.15997 0.16003 Eigenvalues --- 0.16009 0.16049 0.16170 0.16672 0.17881 Eigenvalues --- 0.19485 0.20299 0.21201 0.21986 0.22080 Eigenvalues --- 0.22785 0.23937 0.24947 0.25392 0.26244 Eigenvalues --- 0.26811 0.27769 0.28492 0.28693 0.29970 Eigenvalues --- 0.32758 0.33589 0.34304 0.34804 0.34808 Eigenvalues --- 0.34813 0.34820 0.34823 0.34832 0.34893 Eigenvalues --- 0.34959 0.35781 0.36171 0.38530 0.39287 Eigenvalues --- 0.39978 0.41490 0.41685 0.41810 0.42984 Eigenvalues --- 0.46806 0.74909 0.96739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-3.45645597D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33280 -0.18501 0.00337 -0.15116 Iteration 1 RMS(Cart)= 0.01854195 RMS(Int)= 0.00020532 Iteration 2 RMS(Cart)= 0.00030216 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93061 -0.00012 0.00024 -0.00078 -0.00054 2.93007 R2 2.87061 0.00002 -0.00037 0.00046 0.00008 2.87069 R3 2.67412 0.00021 0.00067 0.00016 0.00085 2.67497 R4 2.08101 0.00008 -0.00053 0.00040 -0.00013 2.08088 R5 2.92313 -0.00013 0.00132 -0.00073 0.00056 2.92369 R6 2.06300 0.00007 -0.00042 0.00030 -0.00012 2.06288 R7 2.06386 -0.00001 0.00005 -0.00000 0.00005 2.06391 R8 2.87951 0.00010 -0.00090 0.00048 -0.00042 2.87910 R9 2.87395 -0.00009 -0.00037 -0.00002 -0.00043 2.87352 R10 2.06778 -0.00001 -0.00011 0.00000 -0.00011 2.06767 R11 2.55198 0.00019 -0.00005 0.00015 0.00010 2.55208 R12 2.27009 0.00047 -0.00104 0.00080 -0.00024 2.26984 R13 1.83493 0.00011 -0.00066 0.00050 -0.00016 1.83477 R14 2.53845 0.00003 -0.00033 0.00062 0.00029 2.53873 R15 2.28168 -0.00022 0.00058 -0.00062 -0.00005 2.28164 R16 1.83419 0.00016 -0.00081 0.00070 -0.00010 1.83409 R17 5.27243 0.00009 -0.00624 0.00110 -0.00520 5.26722 R18 3.52637 -0.00010 -0.00662 0.00151 -0.00503 3.52134 R19 2.63913 -0.00035 0.00151 -0.00107 0.00044 2.63957 R20 2.63125 0.00054 -0.00200 0.00169 -0.00032 2.63093 R21 2.62582 0.00019 -0.00107 0.00050 -0.00056 2.62525 R22 2.05157 0.00007 -0.00032 0.00033 0.00001 2.05158 R23 2.63076 -0.00003 0.00038 0.00003 0.00040 2.63116 R24 2.04806 -0.00001 -0.00005 -0.00002 -0.00007 2.04799 R25 2.62656 0.00027 -0.00133 0.00076 -0.00057 2.62599 R26 2.04758 0.00003 -0.00009 0.00011 0.00002 2.04760 R27 2.63115 -0.00001 0.00026 0.00018 0.00044 2.63160 R28 2.04824 0.00001 -0.00008 0.00006 -0.00002 2.04823 R29 2.04391 0.00004 -0.00009 0.00005 -0.00004 2.04387 R30 1.83262 0.00025 -0.00010 0.00012 0.00011 1.83274 A1 1.92706 -0.00010 0.00194 0.00034 0.00227 1.92933 A2 1.96255 0.00013 -0.00188 0.00075 -0.00116 1.96139 A3 1.88827 -0.00006 0.00170 -0.00197 -0.00026 1.88801 A4 1.89333 0.00003 -0.00145 0.00119 -0.00022 1.89311 A5 1.87343 0.00005 -0.00049 0.00054 0.00003 1.87346 A6 1.91722 -0.00005 0.00026 -0.00087 -0.00062 1.91660 A7 2.03236 -0.00017 0.00021 -0.00091 -0.00078 2.03157 A8 1.88457 0.00009 0.00084 0.00041 0.00127 1.88584 A9 1.89822 0.00008 -0.00115 0.00067 -0.00045 1.89777 A10 1.85474 -0.00001 0.00018 -0.00065 -0.00042 1.85432 A11 1.92009 0.00006 -0.00105 0.00070 -0.00036 1.91973 A12 1.86645 -0.00004 0.00118 -0.00022 0.00094 1.86739 A13 1.88718 0.00008 -0.00149 0.00013 -0.00129 1.88588 A14 2.01964 0.00002 0.00068 0.00027 0.00078 2.02042 A15 1.90674 -0.00000 -0.00120 0.00088 -0.00030 1.90645 A16 1.91208 -0.00007 -0.00030 0.00005 -0.00019 1.91188 A17 1.88375 -0.00005 0.00101 -0.00115 -0.00018 1.88357 A18 1.85034 0.00001 0.00142 -0.00029 0.00117 1.85151 A19 1.95235 -0.00023 -0.00057 -0.00085 -0.00143 1.95092 A20 2.17571 0.00019 0.00067 0.00079 0.00146 2.17718 A21 2.15391 0.00004 -0.00014 0.00002 -0.00012 2.15378 A22 1.86960 0.00002 0.00027 -0.00028 -0.00000 1.86960 A23 1.94519 -0.00014 -0.00125 0.00003 -0.00113 1.94405 A24 2.20376 0.00017 0.00109 0.00008 0.00099 2.20476 A25 2.13326 -0.00003 0.00010 0.00014 0.00033 2.13358 A26 1.87977 -0.00000 -0.00005 0.00033 0.00027 1.88004 A27 1.89344 -0.00015 -0.00049 -0.00123 -0.00182 1.89163 A28 2.02261 -0.00010 -0.00047 -0.00089 -0.00144 2.02117 A29 2.08898 0.00055 -0.00095 0.00193 0.00097 2.08995 A30 2.11825 -0.00049 0.00117 -0.00167 -0.00051 2.11775 A31 2.07574 -0.00006 -0.00016 -0.00026 -0.00043 2.07531 A32 2.10831 0.00004 0.00026 0.00003 0.00029 2.10859 A33 2.09038 -0.00007 -0.00017 -0.00034 -0.00051 2.08986 A34 2.08446 0.00004 -0.00009 0.00032 0.00023 2.08468 A35 2.09372 0.00008 -0.00046 0.00041 -0.00005 2.09366 A36 2.09243 -0.00005 0.00078 -0.00030 0.00048 2.09291 A37 2.09699 -0.00004 -0.00032 -0.00011 -0.00043 2.09657 A38 2.08619 0.00000 -0.00000 0.00003 0.00003 2.08622 A39 2.09783 -0.00003 -0.00015 -0.00015 -0.00031 2.09753 A40 2.09912 0.00003 0.00015 0.00013 0.00028 2.09941 A41 2.10226 -0.00014 0.00054 -0.00065 -0.00011 2.10215 A42 2.09369 0.00006 0.00028 0.00020 0.00047 2.09416 A43 2.08723 0.00007 -0.00082 0.00045 -0.00037 2.08686 A44 2.10010 0.00008 -0.00016 0.00045 0.00028 2.10039 A45 2.07720 0.00010 0.00041 0.00054 0.00094 2.07814 A46 2.10576 -0.00017 -0.00023 -0.00099 -0.00122 2.10454 A47 1.63995 -0.00010 -0.00019 -0.00142 -0.00169 1.63826 A48 1.89022 -0.00005 -0.00053 -0.00062 -0.00117 1.88905 D1 -2.65007 0.00006 0.00068 0.00423 0.00487 -2.64521 D2 -0.56679 0.00001 0.00169 0.00310 0.00478 -0.56202 D3 1.45262 0.00005 0.00292 0.00341 0.00633 1.45895 D4 1.51586 0.00000 0.00245 0.00195 0.00433 1.52020 D5 -2.68404 -0.00005 0.00346 0.00082 0.00424 -2.67980 D6 -0.66463 -0.00001 0.00469 0.00113 0.00580 -0.65884 D7 -0.60464 0.00003 0.00215 0.00391 0.00603 -0.59861 D8 1.47864 -0.00003 0.00315 0.00279 0.00594 1.48457 D9 -2.78514 0.00002 0.00439 0.00309 0.00749 -2.77765 D10 1.40872 -0.00002 -0.02481 0.01285 -0.01194 1.39678 D11 -1.71047 -0.00004 -0.02708 0.01295 -0.01412 -1.72460 D12 -2.71662 0.00010 -0.02686 0.01480 -0.01206 -2.72868 D13 0.44737 0.00007 -0.02914 0.01490 -0.01424 0.43313 D14 -0.64586 0.00007 -0.02761 0.01471 -0.01290 -0.65876 D15 2.51813 0.00005 -0.02989 0.01481 -0.01508 2.50305 D16 -0.72683 0.00000 -0.00586 -0.00059 -0.00646 -0.73329 D17 -0.73739 -0.00007 -0.00028 -0.00045 -0.00073 -0.73811 D18 -2.86325 0.00002 -0.00604 -0.00235 -0.00841 -2.87166 D19 -2.87380 -0.00005 -0.00046 -0.00221 -0.00268 -2.87649 D20 1.37707 -0.00002 -0.00476 -0.00319 -0.00798 1.36909 D21 1.36652 -0.00010 0.00082 -0.00306 -0.00225 1.36427 D22 2.94647 -0.00000 0.01123 0.00285 0.01410 2.96056 D23 -1.18528 -0.00001 0.01013 0.00321 0.01337 -1.17190 D24 0.90055 0.00001 0.01153 0.00367 0.01520 0.91575 D25 0.84716 -0.00001 0.00988 0.00338 0.01327 0.86042 D26 2.99860 -0.00002 0.00879 0.00374 0.01254 3.01114 D27 -1.19876 0.00001 0.01019 0.00420 0.01436 -1.18439 D28 -1.16737 0.00001 0.00892 0.00365 0.01256 -1.15481 D29 0.98407 0.00000 0.00782 0.00401 0.01184 0.99591 D30 3.06990 0.00003 0.00922 0.00447 0.01366 3.08356 D31 -1.75262 0.00002 0.03532 0.00226 0.03752 -1.71510 D32 1.33738 0.00002 0.03442 0.00138 0.03575 1.37312 D33 2.31526 -0.00002 0.03570 0.00180 0.03756 2.35282 D34 -0.87793 -0.00002 0.03481 0.00092 0.03579 -0.84214 D35 0.30806 0.00003 0.03364 0.00274 0.03638 0.34444 D36 -2.88513 0.00003 0.03274 0.00186 0.03460 -2.85053 D37 -2.98498 -0.00003 -0.01645 -0.00497 -0.02143 -3.00641 D38 0.20357 -0.00010 -0.01522 -0.01088 -0.02612 0.17745 D39 -0.84668 0.00004 -0.01817 -0.00456 -0.02274 -0.86941 D40 2.34188 -0.00003 -0.01694 -0.01047 -0.02743 2.31445 D41 1.18180 -0.00005 -0.01638 -0.00604 -0.02241 1.15938 D42 -1.91284 -0.00011 -0.01515 -0.01195 -0.02710 -1.93994 D43 3.08688 -0.00008 0.00636 -0.01156 -0.00520 3.08168 D44 -0.00387 -0.00009 0.00722 -0.01072 -0.00350 -0.00738 D45 -3.13304 -0.00001 -0.00100 -0.00068 -0.00168 -3.13472 D46 -0.03620 0.00006 -0.00214 0.00496 0.00281 -0.03339 D47 0.24370 0.00023 0.00968 0.01098 0.02068 0.26438 D48 0.24553 0.00030 0.00645 0.01175 0.01818 0.26371 D49 -2.84622 0.00015 0.01106 0.00448 0.01555 -2.83067 D50 -2.84439 0.00023 0.00783 0.00524 0.01305 -2.83134 D51 0.02764 -0.00023 0.00139 -0.00594 -0.00450 0.02314 D52 -3.10852 -0.00002 -0.00241 -0.00053 -0.00293 -3.11145 D53 0.04374 -0.00003 -0.00291 -0.00070 -0.00361 0.04013 D54 0.01122 -0.00001 -0.00016 -0.00065 -0.00081 0.01041 D55 -3.11971 -0.00001 -0.00067 -0.00082 -0.00148 -3.12119 D56 3.10931 0.00003 0.00282 -0.00006 0.00277 3.11208 D57 -0.04889 0.00003 0.00375 -0.00037 0.00339 -0.04551 D58 -0.01005 0.00000 0.00058 0.00001 0.00059 -0.00946 D59 3.11493 -0.00000 0.00151 -0.00030 0.00121 3.11614 D60 -0.00419 0.00000 -0.00043 0.00038 -0.00005 -0.00424 D61 -3.13578 -0.00000 0.00013 -0.00016 -0.00003 -3.13581 D62 3.12677 0.00001 0.00007 0.00054 0.00062 3.12739 D63 -0.00482 -0.00000 0.00063 0.00001 0.00064 -0.00418 D64 -0.00409 0.00000 0.00061 0.00052 0.00112 -0.00297 D65 -3.13627 -0.00001 0.00118 -0.00088 0.00029 -3.13598 D66 3.12748 0.00001 0.00005 0.00105 0.00111 3.12858 D67 -0.00470 -0.00000 0.00062 -0.00034 0.00028 -0.00443 D68 0.00523 -0.00001 -0.00019 -0.00115 -0.00134 0.00388 D69 -3.13117 -0.00001 -0.00005 -0.00090 -0.00095 -3.13212 D70 3.13740 0.00000 -0.00076 0.00024 -0.00052 3.13688 D71 0.00100 0.00000 -0.00062 0.00049 -0.00012 0.00088 D72 0.00192 0.00001 -0.00040 0.00089 0.00049 0.00241 D73 -3.12278 0.00001 -0.00136 0.00119 -0.00016 -3.12294 D74 3.13834 0.00001 -0.00054 0.00064 0.00010 3.13844 D75 0.01364 0.00001 -0.00150 0.00094 -0.00055 0.01309 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.086994 0.001800 NO RMS Displacement 0.018558 0.001200 NO Predicted change in Energy=-1.651565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229126 -0.954618 0.078854 2 6 0 0.082678 -0.388048 1.488075 3 6 0 1.578471 -0.249137 1.858177 4 6 0 1.672684 0.552867 3.150124 5 8 0 1.948409 1.853575 2.913489 6 1 0 1.938503 2.308468 3.771191 7 8 0 1.471137 0.108713 4.247787 8 6 0 2.345105 -1.553299 2.012013 9 8 0 3.581032 -1.341112 2.493983 10 1 0 4.022475 -2.202581 2.564582 11 8 0 1.951608 -2.654106 1.710060 12 1 0 2.092977 0.314235 1.073903 13 1 0 -0.341877 0.615693 1.550629 14 1 0 -0.431222 -0.999012 2.233374 15 6 0 -1.557174 -0.419671 -0.428883 16 6 0 -1.622702 0.861785 -0.980811 17 6 0 -2.831863 1.386780 -1.419280 18 6 0 -3.996539 0.630875 -1.315464 19 6 0 -3.937164 -0.648054 -0.775238 20 6 0 -2.724518 -1.172551 -0.335152 21 1 0 -2.672773 -2.174108 0.069815 22 1 0 -4.837777 -1.246280 -0.699037 23 1 0 -4.940698 1.034804 -1.661111 24 1 0 -2.865073 2.380640 -1.850148 25 1 0 -0.717530 1.453282 -1.077919 26 8 0 -0.281130 -2.369136 0.066078 27 1 0 0.452182 -2.704649 0.604853 28 1 0 0.552245 -0.603585 -0.613080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550524 0.000000 3 C 2.632698 1.547149 0.000000 4 C 3.914344 2.485125 1.523553 0.000000 5 O 4.545631 3.246172 2.381582 1.350504 0.000000 6 H 5.383280 3.990979 3.214124 1.881096 0.970917 7 O 4.626183 3.128994 2.418639 1.201149 2.247817 8 C 3.274475 2.598249 1.520602 2.486641 3.546380 9 O 4.527640 3.762800 2.367891 2.767575 3.612128 10 H 5.080587 4.469160 3.207508 3.668360 4.569013 11 O 3.210092 2.945708 2.438246 3.526508 4.665558 12 H 2.827061 2.169342 1.094162 2.131733 2.403028 13 H 2.155159 1.091630 2.128439 2.573089 2.938562 14 H 2.164432 1.092172 2.177602 2.770411 3.776566 15 C 1.519104 2.522863 3.884841 4.918038 5.350533 16 C 2.522750 3.250508 4.420578 5.293356 5.376062 17 C 3.807990 4.482998 5.733148 6.470378 6.468522 18 C 4.318717 5.053518 6.475118 7.217177 7.397394 19 C 3.817460 4.620532 6.125050 6.951336 7.382738 20 C 2.538873 3.438015 4.917225 5.870230 6.445723 21 H 2.731052 3.576867 4.997682 5.983953 6.757517 22 H 4.682931 5.452604 6.978673 7.774257 8.289256 23 H 5.402240 6.097228 7.518874 8.192501 8.310063 24 H 4.668320 5.243911 6.357081 6.995335 6.792616 25 H 2.715630 3.258090 4.097622 4.939657 4.816513 26 O 1.415531 2.465591 3.341277 4.676199 5.559665 27 H 1.950247 2.506641 2.978067 4.310387 5.324086 28 H 1.101152 2.163746 2.699237 4.093222 4.519247 6 7 8 9 10 6 H 0.000000 7 O 2.298803 0.000000 8 C 4.263013 2.919724 0.000000 9 O 4.201024 3.103140 1.343441 0.000000 10 H 5.113551 3.832047 1.881613 0.970559 0.000000 11 O 5.373600 3.782073 1.207390 2.234616 2.285294 12 H 3.358005 3.240751 2.105066 2.640286 3.504204 13 H 3.605069 3.289181 3.483859 4.484219 5.293235 14 H 4.349702 2.983938 2.839758 4.035235 4.625331 15 C 6.107628 5.596525 4.740344 5.982755 6.578151 16 C 6.112004 6.121861 5.525678 6.633686 7.336768 17 C 7.109633 7.229447 6.871596 7.992511 8.702678 18 C 7.994567 7.817793 7.487267 8.707479 9.348145 19 C 7.995906 7.419784 6.932181 8.227478 8.770792 20 C 7.122030 6.344170 5.599574 6.913203 7.415614 21 H 7.420077 6.311792 5.416330 6.758738 7.144999 22 H 8.862119 8.130773 7.683609 9.004483 9.490510 23 H 8.857513 8.768372 8.559968 9.773928 10.424760 24 H 7.394525 7.819794 7.585388 8.618305 9.377316 25 H 5.594616 5.912805 5.288378 6.248580 7.007196 26 O 6.366681 5.166901 3.368882 4.676308 4.979084 27 H 6.112789 4.714259 2.624664 3.900992 4.103607 28 H 5.442757 4.997975 3.317742 4.401288 4.969589 11 12 13 14 15 11 O 0.000000 12 H 3.039034 0.000000 13 H 3.997134 2.499332 0.000000 14 H 2.948062 3.072551 1.755390 0.000000 15 C 4.677534 4.015045 2.543106 2.948052 0.000000 16 C 5.690164 4.281113 2.847676 3.900406 1.396799 17 C 7.000223 5.623198 3.951577 4.979654 2.422598 18 C 7.438101 6.549164 4.644488 5.287936 2.800032 19 C 6.699148 6.380276 4.464616 4.633200 2.415880 20 C 5.314513 5.234905 3.525757 3.447702 1.392230 21 H 4.930081 5.469225 3.925414 3.329623 2.138062 22 H 7.340400 7.322150 5.361069 5.298859 3.393910 23 H 8.513327 7.581037 5.624952 6.295935 3.883571 24 H 7.824587 6.115747 4.587683 5.832737 3.401814 25 H 5.636290 3.718429 2.784229 4.130421 2.152719 26 O 2.787294 3.721905 3.334185 2.568451 2.381950 27 H 1.863415 3.467834 3.542554 2.518269 3.213603 28 H 3.399975 2.462145 2.639645 3.037411 2.125417 16 17 18 19 20 16 C 0.000000 17 C 1.389224 0.000000 18 C 2.408405 1.392351 0.000000 19 C 2.771030 2.403546 1.389615 0.000000 20 C 2.401956 2.781551 2.414828 1.392581 0.000000 21 H 3.379809 3.862983 3.396953 2.154447 1.081570 22 H 3.854873 3.387543 2.147411 1.083875 2.145627 23 H 3.391437 2.151641 1.083544 2.150317 3.397358 24 H 2.146195 1.083747 2.151228 3.387890 3.865246 25 H 1.085649 2.142744 3.388905 3.856588 3.387432 26 O 3.651663 4.776968 4.971216 4.127531 2.750081 27 H 4.420286 5.623331 5.882556 5.039900 3.649981 28 H 2.648194 4.007954 4.765362 4.492556 3.337385 21 22 23 24 25 21 H 0.000000 22 H 2.477750 0.000000 23 H 4.293799 2.477806 0.000000 24 H 4.946612 4.286160 2.480974 0.000000 25 H 4.277642 4.940407 4.283735 2.463386 0.000000 26 O 2.399584 4.754917 6.023418 5.736641 4.013733 27 H 3.214511 5.640093 6.942713 6.549151 4.635551 28 H 3.651524 5.428884 5.827102 4.702552 2.461525 26 27 28 26 O 0.000000 27 H 0.969843 0.000000 28 H 2.067109 2.430605 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619943 0.755533 0.458289 2 6 0 0.385840 -0.148814 -0.299789 3 6 0 1.804705 -0.259026 0.307125 4 6 0 2.544161 -1.374743 -0.420607 5 8 0 2.513388 -2.532483 0.274051 6 1 0 2.952378 -3.204956 -0.271612 7 8 0 3.047141 -1.268092 -1.506146 8 6 0 2.639167 1.011665 0.271790 9 8 0 3.902987 0.778840 0.663433 10 1 0 4.383489 1.621319 0.626942 11 8 0 2.248012 2.116290 -0.019058 12 1 0 1.724828 -0.539996 1.361576 13 1 0 -0.018128 -1.162785 -0.317977 14 1 0 0.448396 0.188511 -1.336677 15 6 0 -2.043012 0.272165 0.237139 16 6 0 -2.530345 -0.808838 0.975370 17 6 0 -3.815957 -1.291821 0.765907 18 6 0 -4.636961 -0.693434 -0.186209 19 6 0 -4.161560 0.387857 -0.918217 20 6 0 -2.872228 0.870208 -0.707875 21 1 0 -2.505972 1.722405 -1.264122 22 1 0 -4.797474 0.864821 -1.655036 23 1 0 -5.642126 -1.063911 -0.348867 24 1 0 -4.181149 -2.127976 1.350704 25 1 0 -1.902014 -1.273227 1.729145 26 8 0 -0.538325 2.109536 0.053640 27 1 0 0.398607 2.343785 -0.035141 28 1 0 -0.409653 0.674777 1.536154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0011907 0.2702669 0.2332049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.2932231072 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.31D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001183 0.000486 0.000144 Ang= -0.15 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) = -802.804241250 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0038 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 -0.000180582 -0.000589991 0.000179358 2 6 0.000069023 0.000005864 -0.000079203 3 6 -0.000351198 -0.000059694 -0.000219191 4 6 0.000039316 0.000004513 -0.000263572 5 8 0.000167076 0.000112368 -0.000255881 6 1 -0.000055351 0.000107708 0.000132939 7 8 -0.000047936 -0.000224837 0.000588926 8 6 -0.000064215 -0.000116439 -0.000102778 9 8 -0.000046106 0.000241443 -0.000398649 10 1 0.000048108 -0.000189751 0.000036898 11 8 -0.000038683 0.000065989 0.000641949 12 1 0.000031595 0.000089485 0.000096001 13 1 -0.000005336 0.000064185 0.000092521 14 1 -0.000034853 0.000016977 -0.000001368 15 6 0.000640316 0.001153719 -0.000179957 16 6 0.000170228 -0.000521146 0.000211264 17 6 -0.000399399 -0.000068218 -0.000093529 18 6 0.000077519 0.000450202 -0.000138736 19 6 0.000037405 -0.000512057 0.000152379 20 6 -0.000467442 -0.000255717 0.000119489 21 1 -0.000002623 -0.000019269 -0.000011416 22 1 -0.000028915 0.000025665 -0.000001434 23 1 -0.000023265 0.000027642 0.000004158 24 1 0.000051911 0.000015228 0.000003560 25 1 0.000071884 0.000040318 -0.000021894 26 8 -0.000237941 0.000136546 -0.000348635 27 1 0.000421563 -0.000090737 -0.000130412 28 1 0.000157900 0.000090004 -0.000012786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153719 RMS 0.000255805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628964 RMS 0.000130481 Search for a local minimum. Step number 26 out of a maximum of 163 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 23 24 25 26 DE= -2.08D-05 DEPred=-1.65D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D+00 3.8090D-01 Trust test= 1.26D+00 RLast= 1.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00054 0.00225 0.00345 0.00456 0.00801 Eigenvalues --- 0.01272 0.01370 0.01692 0.01751 0.01764 Eigenvalues --- 0.01765 0.01765 0.01769 0.01778 0.01887 Eigenvalues --- 0.01952 0.02040 0.02215 0.02831 0.03755 Eigenvalues --- 0.03914 0.04599 0.04800 0.05298 0.05478 Eigenvalues --- 0.06145 0.06244 0.06620 0.08855 0.09349 Eigenvalues --- 0.14324 0.15404 0.15921 0.15999 0.16001 Eigenvalues --- 0.16010 0.16043 0.16305 0.16675 0.17876 Eigenvalues --- 0.19408 0.20305 0.21182 0.21959 0.22070 Eigenvalues --- 0.23131 0.23888 0.24900 0.25417 0.26248 Eigenvalues --- 0.26783 0.27815 0.28444 0.28736 0.29908 Eigenvalues --- 0.32666 0.33620 0.34284 0.34805 0.34808 Eigenvalues --- 0.34813 0.34820 0.34827 0.34833 0.34894 Eigenvalues --- 0.34975 0.35542 0.36331 0.38466 0.39273 Eigenvalues --- 0.39989 0.41494 0.41787 0.42392 0.43035 Eigenvalues --- 0.46970 0.74910 0.97229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-4.15552436D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85629 -1.44182 -0.99253 0.52647 0.05158 Iteration 1 RMS(Cart)= 0.03312693 RMS(Int)= 0.00051565 Iteration 2 RMS(Cart)= 0.00078741 RMS(Int)= 0.00005074 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00005074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93007 -0.00003 -0.00163 0.00079 -0.00084 2.92923 R2 2.87069 -0.00001 0.00021 -0.00066 -0.00045 2.87024 R3 2.67497 -0.00001 0.00227 -0.00075 0.00159 2.67656 R4 2.08088 0.00015 -0.00001 0.00009 0.00008 2.08096 R5 2.92369 -0.00021 0.00066 -0.00094 -0.00028 2.92341 R6 2.06288 0.00007 0.00013 -0.00019 -0.00005 2.06283 R7 2.06391 0.00001 -0.00003 0.00015 0.00011 2.06402 R8 2.87910 0.00018 -0.00019 0.00026 0.00007 2.87917 R9 2.87352 -0.00005 -0.00068 0.00010 -0.00065 2.87288 R10 2.06767 -0.00001 -0.00012 -0.00004 -0.00016 2.06751 R11 2.55208 0.00026 0.00086 -0.00021 0.00065 2.55274 R12 2.26984 0.00063 0.00018 0.00001 0.00019 2.27003 R13 1.83477 0.00017 -0.00015 0.00020 0.00005 1.83482 R14 2.53873 -0.00012 0.00096 -0.00051 0.00045 2.53918 R15 2.28164 -0.00020 -0.00033 -0.00008 -0.00047 2.28117 R16 1.83409 0.00019 -0.00037 0.00058 0.00021 1.83430 R17 5.26722 0.00013 0.00484 0.00073 0.00563 5.27285 R18 3.52134 -0.00002 0.00681 0.00203 0.00879 3.53014 R19 2.63957 -0.00044 -0.00028 -0.00057 -0.00086 2.63871 R20 2.63093 0.00060 0.00092 0.00019 0.00111 2.63204 R21 2.62525 0.00030 -0.00060 0.00077 0.00017 2.62542 R22 2.05158 0.00008 0.00027 -0.00009 0.00018 2.05176 R23 2.63116 -0.00009 0.00065 -0.00079 -0.00014 2.63102 R24 2.04799 0.00001 -0.00019 0.00011 -0.00008 2.04791 R25 2.62599 0.00040 -0.00032 0.00071 0.00039 2.62638 R26 2.04760 0.00003 0.00012 -0.00003 0.00009 2.04769 R27 2.63160 -0.00006 0.00070 -0.00068 0.00002 2.63162 R28 2.04823 0.00001 0.00002 -0.00008 -0.00006 2.04817 R29 2.04387 0.00001 0.00021 -0.00024 -0.00002 2.04385 R30 1.83274 0.00026 0.00063 -0.00056 0.00004 1.83278 A1 1.92933 -0.00027 0.00410 -0.00177 0.00235 1.93168 A2 1.96139 0.00016 -0.00070 -0.00040 -0.00113 1.96026 A3 1.88801 -0.00001 -0.00162 0.00105 -0.00058 1.88743 A4 1.89311 0.00013 -0.00124 0.00109 -0.00015 1.89296 A5 1.87346 0.00005 0.00098 -0.00078 0.00020 1.87367 A6 1.91660 -0.00008 -0.00145 0.00079 -0.00065 1.91595 A7 2.03157 -0.00015 -0.00133 -0.00079 -0.00222 2.02936 A8 1.88584 0.00011 0.00179 0.00089 0.00274 1.88858 A9 1.89777 0.00002 0.00022 -0.00065 -0.00043 1.89735 A10 1.85432 -0.00003 -0.00068 0.00000 -0.00065 1.85368 A11 1.91973 0.00010 -0.00070 0.00052 -0.00014 1.91959 A12 1.86739 -0.00004 0.00092 0.00012 0.00102 1.86841 A13 1.88588 0.00015 -0.00174 0.00125 -0.00043 1.88545 A14 2.02042 -0.00001 0.00173 -0.00108 0.00046 2.02088 A15 1.90645 -0.00001 0.00027 -0.00013 0.00018 1.90662 A16 1.91188 -0.00011 -0.00079 -0.00103 -0.00172 1.91016 A17 1.88357 -0.00007 -0.00139 -0.00018 -0.00160 1.88198 A18 1.85151 0.00005 0.00177 0.00120 0.00299 1.85450 A19 1.95092 -0.00019 -0.00266 -0.00011 -0.00278 1.94814 A20 2.17718 0.00012 0.00250 0.00027 0.00277 2.17994 A21 2.15378 0.00007 -0.00001 -0.00004 -0.00005 2.15374 A22 1.86960 0.00004 0.00024 -0.00005 0.00019 1.86978 A23 1.94405 -0.00009 -0.00256 0.00018 -0.00223 1.94182 A24 2.20476 0.00016 0.00188 0.00027 0.00185 2.20660 A25 2.13358 -0.00008 0.00082 -0.00056 0.00041 2.13400 A26 1.88004 -0.00006 -0.00002 -0.00002 -0.00004 1.88000 A27 1.89163 -0.00015 -0.00448 -0.00102 -0.00576 1.88587 A28 2.02117 -0.00006 -0.00303 -0.00054 -0.00368 2.01749 A29 2.08995 0.00026 0.00368 -0.00062 0.00306 2.09301 A30 2.11775 -0.00027 -0.00258 0.00005 -0.00253 2.11522 A31 2.07531 0.00001 -0.00094 0.00041 -0.00053 2.07478 A32 2.10859 -0.00000 0.00047 -0.00019 0.00028 2.10888 A33 2.08986 0.00000 -0.00125 0.00066 -0.00059 2.08927 A34 2.08468 0.00000 0.00079 -0.00047 0.00032 2.08500 A35 2.09366 0.00010 0.00021 0.00004 0.00025 2.09391 A36 2.09291 -0.00010 0.00058 -0.00045 0.00012 2.09304 A37 2.09657 0.00000 -0.00077 0.00040 -0.00037 2.09619 A38 2.08622 -0.00003 0.00022 -0.00025 -0.00002 2.08619 A39 2.09753 0.00000 -0.00063 0.00015 -0.00049 2.09704 A40 2.09941 0.00002 0.00042 0.00010 0.00051 2.09992 A41 2.10215 -0.00010 -0.00093 0.00045 -0.00048 2.10167 A42 2.09416 0.00002 0.00106 -0.00049 0.00057 2.09473 A43 2.08686 0.00009 -0.00012 0.00004 -0.00008 2.08678 A44 2.10039 0.00002 0.00097 -0.00045 0.00052 2.10091 A45 2.07814 -0.00000 0.00238 -0.00094 0.00144 2.07958 A46 2.10454 -0.00002 -0.00334 0.00138 -0.00196 2.10258 A47 1.63826 -0.00010 -0.00613 -0.00049 -0.00672 1.63154 A48 1.88905 0.00003 -0.00265 0.00062 -0.00195 1.88710 D1 -2.64521 0.00012 0.01151 0.00239 0.01389 -2.63132 D2 -0.56202 0.00006 0.01111 0.00255 0.01367 -0.54835 D3 1.45895 0.00008 0.01326 0.00283 0.01612 1.47507 D4 1.52020 0.00002 0.01068 0.00253 0.01319 1.53338 D5 -2.67980 -0.00004 0.01028 0.00269 0.01296 -2.66684 D6 -0.65884 -0.00002 0.01244 0.00297 0.01541 -0.64342 D7 -0.59861 0.00002 0.01406 0.00107 0.01512 -0.58350 D8 1.48457 -0.00003 0.01366 0.00124 0.01489 1.49947 D9 -2.77765 -0.00001 0.01581 0.00151 0.01734 -2.76030 D10 1.39678 -0.00003 0.00074 0.00026 0.00100 1.39778 D11 -1.72460 -0.00004 -0.00839 0.00961 0.00122 -1.72338 D12 -2.72868 0.00009 0.00169 -0.00067 0.00103 -2.72766 D13 0.43313 0.00009 -0.00744 0.00868 0.00124 0.43437 D14 -0.65876 0.00010 -0.00014 0.00043 0.00029 -0.65848 D15 2.50305 0.00009 -0.00928 0.00978 0.00050 2.50355 D16 -0.73329 0.00001 -0.01190 0.00024 -0.01163 -0.74492 D17 -0.73811 -0.00015 -0.00507 -0.00216 -0.00719 -0.74531 D18 -2.87166 0.00015 -0.01576 0.00199 -0.01376 -2.88542 D19 -2.87649 -0.00002 -0.00893 -0.00041 -0.00932 -2.88581 D20 1.36909 0.00005 -0.01542 0.00186 -0.01356 1.35554 D21 1.36427 -0.00011 -0.00859 -0.00054 -0.00912 1.35515 D22 2.96056 0.00002 0.02217 0.00025 0.02246 2.98302 D23 -1.17190 -0.00001 0.02098 -0.00089 0.02017 -1.15173 D24 0.91575 0.00003 0.02464 -0.00016 0.02450 0.94025 D25 0.86042 -0.00001 0.02121 -0.00040 0.02082 0.88124 D26 3.01114 -0.00004 0.02002 -0.00154 0.01853 3.02967 D27 -1.18439 0.00001 0.02368 -0.00081 0.02287 -1.16153 D28 -1.15481 0.00001 0.02085 -0.00081 0.02004 -1.13477 D29 0.99591 -0.00002 0.01966 -0.00194 0.01775 1.01366 D30 3.08356 0.00003 0.02332 -0.00121 0.02208 3.10565 D31 -1.71510 -0.00003 0.05517 -0.00538 0.04972 -1.66538 D32 1.37312 0.00001 0.05157 -0.00300 0.04851 1.42163 D33 2.35282 -0.00005 0.05472 -0.00419 0.05060 2.40342 D34 -0.84214 -0.00001 0.05113 -0.00180 0.04939 -0.79275 D35 0.34444 -0.00000 0.05379 -0.00496 0.04883 0.39327 D36 -2.85053 0.00003 0.05019 -0.00258 0.04762 -2.80291 D37 -3.00641 -0.00008 -0.04080 -0.00743 -0.04824 -3.05465 D38 0.17745 -0.00003 -0.04470 -0.00436 -0.04907 0.12838 D39 -0.86941 0.00002 -0.04248 -0.00738 -0.04985 -0.91926 D40 2.31445 0.00007 -0.04639 -0.00431 -0.05068 2.26377 D41 1.15938 -0.00009 -0.04353 -0.00746 -0.05097 1.10841 D42 -1.93994 -0.00005 -0.04744 -0.00440 -0.05180 -1.99174 D43 3.08168 -0.00003 -0.01081 0.00408 -0.00672 3.07496 D44 -0.00738 -0.00007 -0.00736 0.00173 -0.00564 -0.01301 D45 -3.13472 -0.00001 -0.00082 -0.00291 -0.00372 -3.13844 D46 -0.03339 -0.00005 0.00293 -0.00580 -0.00289 -0.03628 D47 0.26438 0.00016 0.03556 0.00567 0.04115 0.30553 D48 0.26371 0.00028 0.03276 0.00749 0.04031 0.30402 D49 -2.83067 0.00022 0.03133 0.00902 0.04028 -2.79039 D50 -2.83134 0.00033 0.02853 0.01085 0.03945 -2.79190 D51 0.02314 -0.00019 -0.00774 -0.00366 -0.01132 0.01182 D52 -3.11145 0.00000 -0.00998 0.00866 -0.00132 -3.11277 D53 0.04013 0.00001 -0.01077 0.00842 -0.00235 0.03777 D54 0.01041 0.00000 -0.00108 -0.00047 -0.00155 0.00886 D55 -3.12119 0.00001 -0.00188 -0.00071 -0.00259 -3.12378 D56 3.11208 0.00000 0.00933 -0.00817 0.00115 3.11323 D57 -0.04551 -0.00000 0.01052 -0.00941 0.00111 -0.04440 D58 -0.00946 -0.00001 0.00021 0.00111 0.00132 -0.00814 D59 3.11614 -0.00001 0.00141 -0.00013 0.00128 3.11742 D60 -0.00424 0.00001 0.00138 -0.00097 0.00042 -0.00383 D61 -3.13581 -0.00000 -0.00049 0.00069 0.00021 -3.13561 D62 3.12739 0.00000 0.00216 -0.00072 0.00144 3.12883 D63 -0.00418 -0.00001 0.00029 0.00094 0.00123 -0.00295 D64 -0.00297 -0.00002 -0.00081 0.00176 0.00095 -0.00202 D65 -3.13598 -0.00002 -0.00163 0.00191 0.00027 -3.13570 D66 3.12858 -0.00001 0.00107 0.00009 0.00116 3.12975 D67 -0.00443 -0.00000 0.00025 0.00023 0.00049 -0.00394 D68 0.00388 0.00002 -0.00006 -0.00112 -0.00118 0.00271 D69 -3.13212 0.00000 -0.00172 0.00068 -0.00104 -3.13317 D70 3.13688 0.00001 0.00076 -0.00127 -0.00050 3.13638 D71 0.00088 -0.00000 -0.00090 0.00054 -0.00037 0.00051 D72 0.00241 -0.00001 0.00035 -0.00033 0.00003 0.00244 D73 -3.12294 -0.00000 -0.00091 0.00095 0.00004 -3.12290 D74 3.13844 0.00001 0.00202 -0.00212 -0.00010 3.13834 D75 0.01309 0.00001 0.00075 -0.00084 -0.00009 0.01300 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.163764 0.001800 NO RMS Displacement 0.033206 0.001200 NO Predicted change in Energy=-1.559756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235425 -0.963667 0.096138 2 6 0 0.079358 -0.386649 1.499959 3 6 0 1.576688 -0.244098 1.861754 4 6 0 1.674438 0.539699 3.164608 5 8 0 1.879198 1.855830 2.939516 6 1 0 1.869757 2.298613 3.803567 7 8 0 1.530028 0.070998 4.261178 8 6 0 2.351789 -1.545170 1.994511 9 8 0 3.608738 -1.322792 2.414150 10 1 0 4.055267 -2.182295 2.477922 11 8 0 1.947846 -2.650742 1.726672 12 1 0 2.082088 0.335416 1.083457 13 1 0 -0.345323 0.617210 1.559188 14 1 0 -0.429877 -0.994671 2.250930 15 6 0 -1.555702 -0.421148 -0.422998 16 6 0 -1.609939 0.853297 -0.991002 17 6 0 -2.813534 1.381710 -1.440809 18 6 0 -3.984389 0.636278 -1.331884 19 6 0 -3.937187 -0.635773 -0.773973 20 6 0 -2.729961 -1.163466 -0.322907 21 1 0 -2.689263 -2.159948 0.095582 22 1 0 -4.842527 -1.226060 -0.692478 23 1 0 -4.923802 1.043395 -1.686754 24 1 0 -2.837791 2.370194 -1.884353 25 1 0 -0.699925 1.437021 -1.090884 26 8 0 -0.301911 -2.378478 0.098764 27 1 0 0.431333 -2.713950 0.637695 28 1 0 0.552367 -0.628982 -0.596686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550082 0.000000 3 C 2.630386 1.547001 0.000000 4 C 3.914485 2.484644 1.523589 0.000000 5 O 4.528355 3.215658 2.379661 1.350849 0.000000 6 H 5.368360 3.965194 3.212773 1.881541 0.970943 7 O 4.640572 3.152493 2.420475 1.201249 2.248185 8 C 3.261233 2.598210 1.520261 2.484876 3.561345 9 O 4.503303 3.764124 2.365999 2.788114 3.656632 10 H 5.056480 4.470862 3.206186 3.680916 4.610293 11 O 3.204924 2.944276 2.438840 3.510174 4.667429 12 H 2.834305 2.169280 1.094080 2.130516 2.407858 13 H 2.156795 1.091602 2.127798 2.581243 2.896201 14 H 2.163771 1.092232 2.177412 2.759935 3.732471 15 C 1.518868 2.524357 3.881147 4.922189 5.318804 16 C 2.524385 3.255162 4.415550 5.306088 5.350526 17 C 3.809153 4.488211 5.729243 6.485425 6.436907 18 C 4.319005 5.057643 6.473018 7.228422 7.356209 19 C 3.816760 4.622280 6.123993 6.955896 7.336786 20 C 2.537367 3.437814 4.915812 5.870457 6.403430 21 H 2.729910 3.575210 4.998818 5.979038 6.714557 22 H 4.681469 5.453104 6.978157 7.775979 8.238387 23 H 5.402580 6.101784 7.517041 8.205253 8.266996 24 H 4.670042 5.250096 6.352595 7.014480 6.766408 25 H 2.718103 3.262748 4.089890 4.954997 4.803270 26 O 1.416375 2.464974 3.345571 4.671307 5.545852 27 H 1.949703 2.506735 2.985017 4.303119 5.317667 28 H 1.101197 2.162957 2.690965 4.095386 4.521006 6 7 8 9 10 6 H 0.000000 7 O 2.299367 0.000000 8 C 4.275477 2.902596 0.000000 9 O 4.250777 3.110498 1.343678 0.000000 10 H 5.158713 3.825462 1.881875 0.970671 0.000000 11 O 5.368026 3.742480 1.207144 2.234869 2.285835 12 H 3.361283 3.236139 2.106979 2.617452 3.489532 13 H 3.573644 3.334072 3.484222 4.486554 5.295894 14 H 4.306358 3.002994 2.847186 4.055209 4.645266 15 C 6.082329 5.630759 4.730355 5.961024 6.557435 16 C 6.097960 6.169018 5.510102 6.600380 7.303617 17 C 7.090657 7.286779 6.859199 7.963707 8.674043 18 C 7.962866 7.874686 7.481361 8.690587 9.332473 19 C 7.955194 7.466105 6.931286 8.220530 8.766178 20 C 7.083163 6.378499 5.598242 6.906228 7.410937 21 H 7.376488 6.334960 5.421816 6.763239 7.152952 22 H 8.814335 8.174994 7.686347 9.004687 9.494028 23 H 8.824491 8.830366 8.554916 9.758098 10.410248 24 H 7.383669 7.882366 7.570166 8.583299 9.341780 25 H 5.594753 5.956784 5.265557 6.202130 6.960437 26 O 6.349558 5.165425 3.366064 4.665690 4.968288 27 H 6.100623 4.700287 2.625862 3.897053 4.099023 28 H 5.446885 5.004461 3.285060 4.346022 4.912871 11 12 13 14 15 11 O 0.000000 12 H 3.057594 0.000000 13 H 3.995771 2.489589 0.000000 14 H 2.944654 3.072799 1.756080 0.000000 15 C 4.676218 4.009403 2.544065 2.957415 0.000000 16 C 5.685233 4.266456 2.856302 3.913778 1.396346 17 C 6.997453 5.606583 3.959357 4.995793 2.422474 18 C 7.439804 6.536554 4.647737 5.303876 2.800490 19 C 6.704248 6.373769 4.462634 4.645436 2.416759 20 C 5.319271 5.232622 3.521305 3.455940 1.392817 21 H 4.940052 5.474352 3.917755 3.332899 2.139465 22 H 7.347869 7.317271 5.356537 5.309300 3.394661 23 H 8.515730 7.566888 5.628520 6.313036 3.884078 24 H 7.819951 6.095362 4.598187 5.849867 3.401604 25 H 5.626644 3.698769 2.796554 4.141712 2.152027 26 O 2.790272 3.744101 3.332997 2.561858 2.382302 27 H 1.868068 3.496045 3.542453 2.510006 3.214081 28 H 3.381252 2.468398 2.647005 3.034378 2.125398 16 17 18 19 20 16 C 0.000000 17 C 1.389312 0.000000 18 C 2.408591 1.392277 0.000000 19 C 2.771374 2.403644 1.389823 0.000000 20 C 2.401694 2.781117 2.414685 1.392593 0.000000 21 H 3.380126 3.862549 3.396159 2.153265 1.081558 22 H 3.855187 3.387813 2.147917 1.083845 2.145562 23 H 3.391444 2.151319 1.083592 2.150856 3.397535 24 H 2.146316 1.083707 2.150901 3.387840 3.864777 25 H 1.085742 2.143094 3.389244 3.857043 3.387236 26 O 3.652793 4.776772 4.969522 4.124794 2.747633 27 H 4.420939 5.623502 5.882335 5.039404 3.649731 28 H 2.651077 4.010576 4.766923 4.493059 3.336811 21 22 23 24 25 21 H 0.000000 22 H 2.475830 0.000000 23 H 4.293168 2.479035 0.000000 24 H 4.946150 4.286325 2.480097 0.000000 25 H 4.278242 4.940838 4.283822 2.463915 0.000000 26 O 2.397334 4.750929 6.021558 5.737014 4.016430 27 H 3.215419 5.638863 6.942490 6.549536 4.636625 28 H 3.651200 5.428680 5.828681 4.705988 2.465935 26 27 28 26 O 0.000000 27 H 0.969863 0.000000 28 H 2.067409 2.425992 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614998 0.759921 0.436388 2 6 0 0.388408 -0.156202 -0.309700 3 6 0 1.802972 -0.267459 0.306613 4 6 0 2.552224 -1.371591 -0.428804 5 8 0 2.466835 -2.551150 0.223992 6 1 0 2.910405 -3.215938 -0.327398 7 8 0 3.104232 -1.240217 -1.487590 8 6 0 2.633663 1.005674 0.289938 9 8 0 3.877599 0.781754 0.745957 10 1 0 4.359264 1.623954 0.715949 11 8 0 2.255467 2.104121 -0.038053 12 1 0 1.716625 -0.563063 1.356457 13 1 0 -0.018855 -1.168904 -0.322566 14 1 0 0.458722 0.173959 -1.348459 15 6 0 -2.039440 0.274291 0.231233 16 6 0 -2.527852 -0.791764 0.989363 17 6 0 -3.816215 -1.273379 0.793520 18 6 0 -4.639051 -0.688741 -0.165425 19 6 0 -4.162363 0.377240 -0.919123 20 6 0 -2.870387 0.858120 -0.721977 21 1 0 -2.504517 1.698647 -1.295929 22 1 0 -4.798851 0.843356 -1.662318 23 1 0 -5.646289 -1.058505 -0.316811 24 1 0 -4.182213 -2.097904 1.394041 25 1 0 -1.897423 -1.246094 1.747637 26 8 0 -0.534432 2.107391 0.007492 27 1 0 0.402874 2.340093 -0.081622 28 1 0 -0.399124 0.698533 1.514472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0014522 0.2701745 0.2335732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.4165414146 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000431 0.000932 0.000402 Ang= 0.13 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) = -802.804284416 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0038 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 0.000002053 -0.000688188 -0.000241581 2 6 0.000174841 0.000171013 0.000205556 3 6 -0.000449427 -0.000013220 -0.000038909 4 6 0.000047457 0.000238817 -0.000197300 5 8 0.000082908 0.000039088 -0.000085139 6 1 0.000018728 0.000060308 0.000088082 7 8 0.000021870 -0.000221347 0.000303526 8 6 0.000285176 0.000071295 -0.000289467 9 8 -0.000054603 0.000115388 -0.000244115 10 1 -0.000029837 -0.000088255 0.000061697 11 8 -0.000188713 -0.000079176 0.000621943 12 1 -0.000001601 -0.000015523 0.000095055 13 1 -0.000043768 -0.000008184 0.000070041 14 1 -0.000086094 -0.000022497 -0.000061668 15 6 -0.000065042 0.000313038 0.000128734 16 6 0.000523574 -0.000308493 0.000243529 17 6 -0.000436109 -0.000097497 -0.000087226 18 6 0.000047696 0.000418468 -0.000092400 19 6 0.000244444 -0.000311212 0.000095902 20 6 -0.000612344 -0.000113624 0.000014802 21 1 0.000191523 0.000005244 -0.000011436 22 1 -0.000050651 0.000042168 -0.000022394 23 1 -0.000020436 -0.000022334 0.000031384 24 1 0.000092474 0.000034712 -0.000003001 25 1 0.000007822 0.000042534 -0.000107936 26 8 -0.000090110 0.000529533 -0.000252610 27 1 0.000304657 -0.000173059 -0.000159465 28 1 0.000083511 0.000081003 -0.000065602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688188 RMS 0.000215469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364455 RMS 0.000116993 Search for a local minimum. Step number 27 out of a maximum of 163 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 24 25 26 27 DE= -4.32D-05 DEPred=-1.56D-05 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D+00 6.2440D-01 Trust test= 2.77D+00 RLast= 2.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 0 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00047 0.00191 0.00306 0.00459 0.00688 Eigenvalues --- 0.01303 0.01377 0.01714 0.01754 0.01763 Eigenvalues --- 0.01765 0.01765 0.01770 0.01778 0.01876 Eigenvalues --- 0.01987 0.02042 0.02233 0.02651 0.03768 Eigenvalues --- 0.03931 0.04561 0.04758 0.05340 0.05448 Eigenvalues --- 0.06154 0.06232 0.06640 0.08898 0.09256 Eigenvalues --- 0.14346 0.14775 0.15982 0.15994 0.16003 Eigenvalues --- 0.16013 0.16095 0.16467 0.16691 0.17700 Eigenvalues --- 0.19423 0.20522 0.21065 0.21982 0.22088 Eigenvalues --- 0.23865 0.24821 0.25366 0.26170 0.26494 Eigenvalues --- 0.26709 0.28236 0.28513 0.29420 0.30143 Eigenvalues --- 0.32535 0.34079 0.34304 0.34806 0.34809 Eigenvalues --- 0.34814 0.34821 0.34831 0.34841 0.34892 Eigenvalues --- 0.34922 0.35838 0.37074 0.38341 0.39230 Eigenvalues --- 0.39998 0.41500 0.41777 0.42197 0.43063 Eigenvalues --- 0.46753 0.74923 0.95445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-4.91664980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83907 0.29711 -1.43172 0.13693 0.10183 RFO-DIIS coefs: 0.05678 Iteration 1 RMS(Cart)= 0.03756045 RMS(Int)= 0.00065522 Iteration 2 RMS(Cart)= 0.00095324 RMS(Int)= 0.00013633 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00013633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92923 0.00023 -0.00132 0.00113 -0.00014 2.92909 R2 2.87024 0.00000 -0.00019 -0.00059 -0.00078 2.86946 R3 2.67656 -0.00034 0.00210 -0.00110 0.00118 2.67774 R4 2.08096 0.00013 0.00022 -0.00007 0.00015 2.08112 R5 2.92341 -0.00016 -0.00046 -0.00018 -0.00066 2.92275 R6 2.06283 0.00001 0.00010 -0.00021 -0.00011 2.06272 R7 2.06402 0.00001 0.00008 0.00004 0.00012 2.06414 R8 2.87917 0.00016 0.00025 0.00007 0.00032 2.87949 R9 2.87288 0.00000 -0.00073 0.00001 -0.00090 2.87197 R10 2.06751 -0.00008 -0.00017 -0.00022 -0.00039 2.06712 R11 2.55274 0.00011 0.00075 -0.00006 0.00068 2.55342 R12 2.27003 0.00036 0.00045 -0.00018 0.00027 2.27030 R13 1.83482 0.00011 0.00019 -0.00010 0.00010 1.83491 R14 2.53918 -0.00013 0.00081 -0.00017 0.00064 2.53982 R15 2.28117 0.00003 -0.00080 0.00043 -0.00052 2.28065 R16 1.83430 0.00007 0.00045 -0.00035 0.00011 1.83441 R17 5.27285 0.00011 0.00840 -0.00051 0.00785 5.28070 R18 3.53014 0.00003 0.01211 -0.00019 0.01199 3.54213 R19 2.63871 -0.00025 -0.00133 0.00015 -0.00118 2.63753 R20 2.63204 0.00028 0.00189 -0.00056 0.00133 2.63337 R21 2.62542 0.00026 0.00030 0.00023 0.00053 2.62595 R22 2.05176 0.00004 0.00032 -0.00015 0.00017 2.05193 R23 2.63102 -0.00012 -0.00011 -0.00021 -0.00032 2.63070 R24 2.04791 0.00003 -0.00011 0.00008 -0.00003 2.04788 R25 2.62638 0.00031 0.00067 0.00007 0.00073 2.62712 R26 2.04769 -0.00000 0.00015 -0.00010 0.00005 2.04775 R27 2.63162 -0.00011 0.00013 -0.00042 -0.00028 2.63134 R28 2.04817 0.00002 -0.00004 0.00004 -0.00001 2.04816 R29 2.04385 -0.00000 0.00004 0.00003 0.00007 2.04392 R30 1.83278 0.00023 0.00032 -0.00012 0.00032 1.83309 A1 1.93168 -0.00033 0.00317 -0.00176 0.00143 1.93312 A2 1.96026 0.00013 -0.00066 -0.00019 -0.00086 1.95940 A3 1.88743 0.00005 -0.00163 0.00130 -0.00035 1.88709 A4 1.89296 0.00017 0.00007 -0.00052 -0.00041 1.89255 A5 1.87367 0.00005 0.00042 0.00016 0.00059 1.87426 A6 1.91595 -0.00007 -0.00136 0.00104 -0.00035 1.91560 A7 2.02936 -0.00009 -0.00262 -0.00054 -0.00339 2.02596 A8 1.88858 0.00008 0.00296 0.00017 0.00324 1.89182 A9 1.89735 -0.00007 0.00013 -0.00118 -0.00102 1.89633 A10 1.85368 -0.00002 -0.00097 0.00098 0.00012 1.85379 A11 1.91959 0.00014 -0.00011 0.00051 0.00044 1.92003 A12 1.86841 -0.00004 0.00093 0.00017 0.00106 1.86947 A13 1.88545 0.00025 -0.00043 0.00164 0.00141 1.88686 A14 2.02088 -0.00004 0.00079 -0.00143 -0.00120 2.01968 A15 1.90662 -0.00002 0.00061 -0.00021 0.00053 1.90715 A16 1.91016 -0.00018 -0.00176 -0.00109 -0.00260 1.90756 A17 1.88198 -0.00007 -0.00217 0.00027 -0.00199 1.87999 A18 1.85450 0.00004 0.00275 0.00088 0.00373 1.85823 A19 1.94814 0.00007 -0.00330 0.00076 -0.00254 1.94561 A20 2.17994 -0.00012 0.00330 -0.00077 0.00252 2.18247 A21 2.15374 0.00005 -0.00009 0.00012 0.00003 2.15377 A22 1.86978 0.00003 0.00014 0.00012 0.00026 1.87005 A23 1.94182 -0.00003 -0.00240 0.00025 -0.00171 1.94011 A24 2.20660 0.00007 0.00203 -0.00050 0.00063 2.20723 A25 2.13400 -0.00004 0.00062 0.00024 0.00129 2.13529 A26 1.88000 -0.00009 0.00008 -0.00033 -0.00025 1.87975 A27 1.88587 -0.00012 -0.00685 -0.00060 -0.00810 1.87777 A28 2.01749 -0.00000 -0.00441 -0.00044 -0.00527 2.01222 A29 2.09301 -0.00036 0.00444 -0.00248 0.00196 2.09498 A30 2.11522 0.00025 -0.00359 0.00175 -0.00183 2.11338 A31 2.07478 0.00011 -0.00082 0.00069 -0.00013 2.07465 A32 2.10888 -0.00007 0.00040 -0.00042 -0.00002 2.10885 A33 2.08927 0.00011 -0.00095 0.00076 -0.00019 2.08909 A34 2.08500 -0.00004 0.00056 -0.00035 0.00021 2.08521 A35 2.09391 0.00005 0.00042 -0.00010 0.00031 2.09423 A36 2.09304 -0.00012 0.00012 -0.00040 -0.00029 2.09275 A37 2.09619 0.00007 -0.00053 0.00051 -0.00002 2.09617 A38 2.08619 -0.00003 0.00002 -0.00005 -0.00002 2.08617 A39 2.09704 0.00005 -0.00064 0.00041 -0.00024 2.09681 A40 2.09992 -0.00002 0.00063 -0.00038 0.00025 2.10018 A41 2.10167 0.00001 -0.00086 0.00043 -0.00044 2.10123 A42 2.09473 -0.00007 0.00078 -0.00052 0.00027 2.09500 A43 2.08678 0.00007 0.00008 0.00010 0.00017 2.08695 A44 2.10091 -0.00007 0.00086 -0.00057 0.00029 2.10120 A45 2.07958 -0.00016 0.00208 -0.00123 0.00085 2.08043 A46 2.10258 0.00023 -0.00294 0.00179 -0.00115 2.10143 A47 1.63154 -0.00002 -0.00823 0.00088 -0.00759 1.62395 A48 1.88710 0.00017 -0.00248 0.00116 -0.00117 1.88593 D1 -2.63132 0.00011 0.01692 -0.00180 0.01507 -2.61625 D2 -0.54835 0.00009 0.01618 -0.00076 0.01542 -0.53293 D3 1.47507 0.00005 0.01893 -0.00110 0.01787 1.49293 D4 1.53338 0.00004 0.01504 0.00025 0.01517 1.54855 D5 -2.66684 0.00002 0.01430 0.00128 0.01552 -2.65132 D6 -0.64342 -0.00002 0.01704 0.00095 0.01797 -0.62545 D7 -0.58350 0.00001 0.01827 -0.00182 0.01638 -0.56712 D8 1.49947 -0.00001 0.01753 -0.00079 0.01673 1.51620 D9 -2.76030 -0.00005 0.02028 -0.00112 0.01919 -2.74112 D10 1.39778 -0.00000 0.00969 0.00155 0.01123 1.40901 D11 -1.72338 -0.00001 0.00765 0.00336 0.01099 -1.71239 D12 -2.72766 0.00006 0.01098 -0.00019 0.01081 -2.71685 D13 0.43437 0.00005 0.00894 0.00162 0.01057 0.44494 D14 -0.65848 0.00010 0.00965 0.00086 0.01050 -0.64797 D15 2.50355 0.00009 0.00761 0.00267 0.01027 2.51382 D16 -0.74492 0.00004 -0.01275 0.00361 -0.00911 -0.75403 D17 -0.74531 -0.00018 -0.00783 0.00307 -0.00471 -0.75002 D18 -2.88542 0.00026 -0.01639 0.00632 -0.01007 -2.89549 D19 -2.88581 0.00004 -0.01147 0.00579 -0.00567 -2.89148 D20 1.35554 0.00014 -0.01619 0.00584 -0.01035 1.34519 D21 1.35515 -0.00008 -0.01126 0.00531 -0.00595 1.34920 D22 2.98302 0.00007 0.02538 -0.00260 0.02287 3.00589 D23 -1.15173 0.00001 0.02329 -0.00374 0.01972 -1.13202 D24 0.94025 0.00002 0.02786 -0.00373 0.02416 0.96441 D25 0.88124 0.00003 0.02396 -0.00320 0.02077 0.90202 D26 3.02967 -0.00002 0.02187 -0.00434 0.01762 3.04730 D27 -1.16153 -0.00001 0.02644 -0.00433 0.02207 -1.13946 D28 -1.13477 0.00002 0.02345 -0.00418 0.01924 -1.11553 D29 1.01366 -0.00004 0.02135 -0.00532 0.01609 1.02975 D30 3.10565 -0.00003 0.02592 -0.00531 0.02054 3.12618 D31 -1.66538 -0.00008 0.05498 -0.00170 0.05308 -1.61230 D32 1.42163 0.00002 0.05308 0.00048 0.05336 1.47499 D33 2.40342 -0.00009 0.05547 -0.00030 0.05536 2.45879 D34 -0.79275 0.00001 0.05356 0.00188 0.05564 -0.73711 D35 0.39327 -0.00001 0.05431 -0.00092 0.05339 0.44665 D36 -2.80291 0.00009 0.05240 0.00126 0.05367 -2.74924 D37 -3.05465 -0.00002 -0.05162 -0.00145 -0.05312 -3.10778 D38 0.12838 -0.00006 -0.05796 -0.00123 -0.05921 0.06917 D39 -0.91926 0.00015 -0.05301 -0.00118 -0.05419 -0.97345 D40 2.26377 0.00010 -0.05936 -0.00095 -0.06027 2.20349 D41 1.10841 0.00000 -0.05494 -0.00093 -0.05582 1.05259 D42 -1.99174 -0.00004 -0.06129 -0.00070 -0.06190 -2.05365 D43 3.07496 0.00006 -0.01178 0.00588 -0.00590 3.06906 D44 -0.01301 -0.00003 -0.01004 0.00377 -0.00627 -0.01928 D45 -3.13844 -0.00009 -0.00514 -0.00233 -0.00743 3.13731 D46 -0.03628 -0.00004 0.00095 -0.00257 -0.00166 -0.03793 D47 0.30553 0.00019 0.04934 0.00480 0.05404 0.35957 D48 0.30402 0.00033 0.04868 0.00601 0.05473 0.35875 D49 -2.79039 0.00014 0.04241 0.00505 0.04739 -2.74300 D50 -2.79190 0.00028 0.04176 0.00626 0.04808 -2.74382 D51 0.01182 -0.00017 -0.01490 -0.00634 -0.02101 -0.00919 D52 -3.11277 0.00003 -0.00353 0.00314 -0.00040 -3.11318 D53 0.03777 0.00005 -0.00495 0.00439 -0.00056 0.03721 D54 0.00886 0.00003 -0.00158 0.00138 -0.00019 0.00867 D55 -3.12378 0.00005 -0.00299 0.00264 -0.00035 -3.12413 D56 3.11323 -0.00003 0.00312 -0.00287 0.00025 3.11348 D57 -0.04440 -0.00003 0.00323 -0.00347 -0.00024 -0.04464 D58 -0.00814 -0.00003 0.00103 -0.00104 -0.00001 -0.00815 D59 3.11742 -0.00003 0.00114 -0.00164 -0.00050 3.11692 D60 -0.00383 0.00000 0.00029 0.00058 0.00087 -0.00296 D61 -3.13561 -0.00001 -0.00004 -0.00006 -0.00010 -3.13570 D62 3.12883 -0.00002 0.00169 -0.00066 0.00102 3.12986 D63 -0.00295 -0.00003 0.00137 -0.00131 0.00006 -0.00289 D64 -0.00202 -0.00004 0.00154 -0.00288 -0.00133 -0.00335 D65 -3.13570 -0.00002 -0.00004 -0.00057 -0.00062 -3.13632 D66 3.12975 -0.00003 0.00187 -0.00224 -0.00037 3.12938 D67 -0.00394 -0.00001 0.00028 0.00006 0.00034 -0.00360 D68 0.00271 0.00004 -0.00209 0.00323 0.00113 0.00384 D69 -3.13317 0.00002 -0.00173 0.00192 0.00018 -3.13299 D70 3.13638 0.00002 -0.00051 0.00092 0.00042 3.13680 D71 0.00051 -0.00000 -0.00015 -0.00038 -0.00053 -0.00003 D72 0.00244 -0.00001 0.00080 -0.00127 -0.00047 0.00197 D73 -3.12290 -0.00000 0.00064 -0.00063 0.00001 -3.12289 D74 3.13834 0.00001 0.00044 0.00004 0.00048 3.13882 D75 0.01300 0.00002 0.00028 0.00068 0.00096 0.01395 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.178925 0.001800 NO RMS Displacement 0.037631 0.001200 NO Predicted change in Energy=-2.490580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239902 -0.971559 0.112049 2 6 0 0.074629 -0.386431 1.512483 3 6 0 1.572882 -0.236986 1.866086 4 6 0 1.675303 0.524824 3.181760 5 8 0 1.801388 1.854175 2.975126 6 1 0 1.794067 2.281364 3.847069 7 8 0 1.596046 0.029801 4.273554 8 6 0 2.357522 -1.534039 1.974423 9 8 0 3.633895 -1.301087 2.325116 10 1 0 4.085228 -2.158544 2.383239 11 8 0 1.942569 -2.644439 1.747815 12 1 0 2.067737 0.361372 1.095600 13 1 0 -0.353835 0.615790 1.571174 14 1 0 -0.428424 -0.995723 2.266677 15 6 0 -1.552751 -0.422817 -0.418055 16 6 0 -1.593790 0.840776 -1.009395 17 6 0 -2.792036 1.373032 -1.469696 18 6 0 -3.970687 0.642516 -1.346856 19 6 0 -3.936911 -0.619985 -0.765794 20 6 0 -2.735265 -1.151308 -0.304663 21 1 0 -2.705834 -2.140520 0.131732 22 1 0 -4.848349 -1.199154 -0.673293 23 1 0 -4.905626 1.053221 -1.709408 24 1 0 -2.805800 2.353348 -1.931409 25 1 0 -0.677689 1.413222 -1.119379 26 8 0 -0.318834 -2.386284 0.126636 27 1 0 0.412407 -2.722637 0.668038 28 1 0 0.554401 -0.650161 -0.579763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550007 0.000000 3 C 2.627247 1.546651 0.000000 4 C 3.915392 2.485764 1.523759 0.000000 5 O 4.510970 3.184546 2.378054 1.351211 0.000000 6 H 5.354336 3.940037 3.211745 1.882067 0.970994 7 O 4.657419 3.179854 2.422316 1.201393 2.248649 8 C 3.245216 2.596534 1.519784 2.482338 3.576407 9 O 4.473539 3.763687 2.364486 2.811383 3.706248 10 H 5.027323 4.470291 3.204951 3.694027 4.654908 11 O 3.199600 2.939929 2.438543 3.488819 4.665164 12 H 2.840646 2.169211 1.093875 2.129033 2.414957 13 H 2.159098 1.091546 2.127543 2.592231 2.854762 14 H 2.162996 1.092295 2.177472 2.752291 3.687259 15 C 1.518454 2.525206 3.875747 4.927172 5.286646 16 C 2.524918 3.263362 4.411097 5.324713 5.332037 17 C 3.809516 4.495205 5.724693 6.504815 6.409952 18 C 4.318842 5.059558 6.467432 7.238743 7.311942 19 C 3.816031 4.619259 6.118113 6.956343 7.283133 20 C 2.536296 3.432574 4.910017 5.866657 6.353831 21 H 2.729044 3.565709 4.993881 5.966665 6.660145 22 H 4.680422 5.447371 6.971831 7.771201 8.176355 23 H 5.402446 6.103780 7.511316 8.216529 8.220123 24 H 4.670606 5.259624 6.348516 7.040474 6.749032 25 H 2.719421 3.275886 4.086717 4.982531 4.806790 26 O 1.417001 2.464711 3.350188 4.667431 5.530889 27 H 1.949591 2.506998 2.993407 4.296476 5.310285 28 H 1.101279 2.162690 2.681454 4.097080 4.523706 6 7 8 9 10 6 H 0.000000 7 O 2.300139 0.000000 8 C 4.287375 2.882958 0.000000 9 O 4.305261 3.117772 1.344016 0.000000 10 H 5.206247 3.815517 1.882048 0.970727 0.000000 11 O 5.356535 3.694726 1.206867 2.235722 2.287103 12 H 3.366281 3.229833 2.109238 2.593903 3.475379 13 H 3.545042 3.383530 3.483651 4.488300 5.297325 14 H 4.263380 3.029477 2.852489 4.074199 4.662488 15 C 6.058471 5.668420 4.716884 5.932760 6.530451 16 C 6.094105 6.224330 5.491428 6.560125 7.263410 17 C 7.079929 7.351493 6.843315 7.927427 8.637933 18 C 7.930641 7.934289 7.470911 8.665485 9.308990 19 C 7.908252 7.512048 6.925617 8.205774 8.754329 20 C 7.038108 6.412125 5.592602 6.892342 7.399896 21 H 7.321606 6.353830 5.422260 6.760751 7.154588 22 H 8.756105 8.216560 7.684213 8.997184 9.490606 23 H 8.790260 8.894659 8.545048 9.733631 10.387524 24 H 7.386120 7.954664 7.551635 8.540642 9.298366 25 H 5.615056 6.013938 5.241227 6.149941 6.907330 26 O 6.331897 5.167317 3.362071 4.651348 4.953775 27 H 6.087302 4.687927 2.627333 3.891619 4.092643 28 H 5.452289 5.010195 3.249053 4.283143 4.849880 11 12 13 14 15 11 O 0.000000 12 H 3.078304 0.000000 13 H 3.991713 2.480909 0.000000 14 H 2.934126 3.073101 1.756776 0.000000 15 C 4.673742 4.001754 2.544236 2.966500 0.000000 16 C 5.679329 4.250601 2.871837 3.932360 1.395721 17 C 6.993493 5.587628 3.970533 5.015790 2.422159 18 C 7.439601 6.519754 4.647282 5.318747 2.800717 19 C 6.707081 6.362676 4.452751 4.652584 2.417440 20 C 5.322053 5.226640 3.508933 3.457964 1.393519 21 H 4.947051 5.474987 3.898864 3.324929 2.140647 22 H 7.353039 7.307289 5.341565 5.312301 3.395411 23 H 8.516036 7.548147 5.627821 6.328725 3.884334 24 H 7.814191 6.073064 4.615119 5.872999 3.401097 25 H 5.617043 3.681016 2.824864 4.162995 2.151425 26 O 2.794425 3.766196 3.331721 2.554496 2.382109 27 H 1.874415 3.526193 3.542298 2.498975 3.214127 28 H 3.364785 2.473909 2.655947 3.031102 2.125541 16 17 18 19 20 16 C 0.000000 17 C 1.389592 0.000000 18 C 2.408905 1.392107 0.000000 19 C 2.771891 2.403817 1.390210 0.000000 20 C 2.401669 2.780795 2.414588 1.392443 0.000000 21 H 3.380376 3.862260 3.395786 2.152470 1.081595 22 H 3.855702 3.388042 2.148425 1.083842 2.145531 23 H 3.391668 2.151048 1.083621 2.151380 3.397606 24 H 2.146381 1.083691 2.150722 3.388034 3.864439 25 H 1.085833 2.143549 3.389627 3.857653 3.387359 26 O 3.651027 4.774669 4.967981 4.123921 2.747785 27 H 4.420013 5.622532 5.881799 5.039204 3.650077 28 H 2.649944 4.010478 4.768214 4.495264 3.338972 21 22 23 24 25 21 H 0.000000 22 H 2.474794 0.000000 23 H 4.292885 2.479922 0.000000 24 H 4.945846 4.286623 2.479694 0.000000 25 H 4.278754 4.941449 4.284063 2.464160 0.000000 26 O 2.399624 4.750333 6.019960 5.734515 4.014671 27 H 3.217128 5.638769 6.941961 6.548251 4.635568 28 H 3.654658 5.431377 5.830052 4.705206 2.463084 26 27 28 26 O 0.000000 27 H 0.970032 0.000000 28 H 2.067768 2.423288 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609687 0.764925 0.414085 2 6 0 0.390404 -0.163683 -0.320778 3 6 0 1.799607 -0.277254 0.306420 4 6 0 2.561444 -1.368905 -0.435028 5 8 0 2.419012 -2.569114 0.169109 6 1 0 2.870031 -3.224882 -0.387109 7 8 0 3.167620 -1.212392 -1.460405 8 6 0 2.625380 0.998614 0.308457 9 8 0 3.844019 0.786951 0.834288 10 1 0 4.327278 1.628409 0.807461 11 8 0 2.263944 2.087549 -0.065859 12 1 0 1.705864 -0.587637 1.351138 13 1 0 -0.021366 -1.174538 -0.330269 14 1 0 0.469206 0.161053 -1.360704 15 6 0 -2.035336 0.277693 0.224788 16 6 0 -2.527405 -0.765108 1.011216 17 6 0 -3.818176 -1.246482 0.829125 18 6 0 -4.639121 -0.685367 -0.145123 19 6 0 -4.158948 0.358678 -0.927483 20 6 0 -2.865020 0.839218 -0.743824 21 1 0 -2.497153 1.662871 -1.340579 22 1 0 -4.793832 0.806916 -1.682942 23 1 0 -5.647756 -1.055613 -0.285869 24 1 0 -4.186874 -2.053109 1.451861 25 1 0 -1.898057 -1.201568 1.780928 26 8 0 -0.530296 2.105177 -0.039029 27 1 0 0.407258 2.336129 -0.131849 28 1 0 -0.387842 0.722627 1.491959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0015879 0.2700967 0.2341748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6390699101 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.27D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001559 0.001165 0.000392 Ang= 0.23 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) = -802.804315851 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0038 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 0.000057011 -0.000686789 -0.000476481 2 6 0.000269438 0.000311598 0.000363485 3 6 -0.000404261 0.000105200 0.000111846 4 6 0.000030215 0.000360350 -0.000068019 5 8 -0.000018489 -0.000088220 0.000080279 6 1 0.000104174 -0.000005122 0.000013581 7 8 0.000039690 -0.000113009 -0.000003501 8 6 0.000441020 0.000271743 0.000012603 9 8 -0.000154174 -0.000072152 -0.000283849 10 1 -0.000051648 -0.000034923 0.000091544 11 8 -0.000100080 -0.000274014 0.000430617 12 1 -0.000043749 -0.000054093 0.000023967 13 1 -0.000055124 -0.000095250 0.000022427 14 1 -0.000100735 -0.000036843 -0.000084775 15 6 -0.000615993 -0.000440695 0.000252073 16 6 0.000613644 -0.000023845 0.000143107 17 6 -0.000372372 -0.000039742 0.000041504 18 6 0.000056784 0.000237683 -0.000138194 19 6 0.000335812 -0.000015118 0.000121236 20 6 -0.000540961 0.000042001 -0.000066126 21 1 0.000305205 0.000031638 -0.000012095 22 1 -0.000046030 0.000046866 -0.000047134 23 1 -0.000015354 -0.000056843 0.000039017 24 1 0.000087432 0.000037584 -0.000014708 25 1 -0.000060714 0.000023670 -0.000138704 26 8 0.000214934 0.000643264 -0.000061514 27 1 0.000054129 -0.000138119 -0.000263790 28 1 -0.000029806 0.000063177 -0.000088396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686789 RMS 0.000230228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690971 RMS 0.000138429 Search for a local minimum. Step number 28 out of a maximum of 163 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 25 26 27 28 DE= -3.14D-05 DEPred=-2.49D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1150D-01 Trust test= 1.26D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 1 ITU= 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00050 0.00174 0.00297 0.00456 0.00641 Eigenvalues --- 0.01305 0.01383 0.01716 0.01761 0.01764 Eigenvalues --- 0.01765 0.01765 0.01771 0.01778 0.01871 Eigenvalues --- 0.02006 0.02049 0.02235 0.02585 0.03770 Eigenvalues --- 0.03946 0.04559 0.04755 0.05349 0.05432 Eigenvalues --- 0.06154 0.06241 0.06639 0.08893 0.09165 Eigenvalues --- 0.14320 0.14578 0.15975 0.15996 0.16006 Eigenvalues --- 0.16014 0.16114 0.16419 0.16688 0.17671 Eigenvalues --- 0.19436 0.20517 0.21089 0.21996 0.22101 Eigenvalues --- 0.23856 0.24811 0.25363 0.26231 0.26434 Eigenvalues --- 0.26992 0.28159 0.28564 0.29550 0.31075 Eigenvalues --- 0.32484 0.34070 0.34406 0.34806 0.34808 Eigenvalues --- 0.34815 0.34820 0.34830 0.34837 0.34904 Eigenvalues --- 0.34919 0.36002 0.38120 0.39127 0.39369 Eigenvalues --- 0.39997 0.41503 0.41620 0.41832 0.43908 Eigenvalues --- 0.46668 0.74987 0.95219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-2.26949137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53470 -0.52728 0.06341 -0.34684 0.22557 RFO-DIIS coefs: -0.00948 0.05992 Iteration 1 RMS(Cart)= 0.01740790 RMS(Int)= 0.00009240 Iteration 2 RMS(Cart)= 0.00014026 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92909 0.00042 -0.00011 0.00109 0.00102 2.93010 R2 2.86946 0.00010 -0.00029 -0.00007 -0.00035 2.86911 R3 2.67774 -0.00048 0.00036 -0.00022 0.00019 2.67794 R4 2.08112 0.00005 0.00033 -0.00030 0.00003 2.08114 R5 2.92275 -0.00008 -0.00103 0.00029 -0.00069 2.92206 R6 2.06272 -0.00006 0.00014 -0.00029 -0.00015 2.06257 R7 2.06414 0.00001 0.00004 -0.00004 0.00000 2.06414 R8 2.87949 0.00011 0.00063 -0.00020 0.00043 2.87992 R9 2.87197 0.00015 -0.00029 0.00034 0.00004 2.87201 R10 2.06712 -0.00007 -0.00016 -0.00007 -0.00023 2.06690 R11 2.55342 -0.00010 0.00035 -0.00034 0.00002 2.55344 R12 2.27030 0.00004 0.00060 -0.00038 0.00022 2.27052 R13 1.83491 0.00001 0.00036 -0.00030 0.00006 1.83497 R14 2.53982 -0.00026 0.00046 -0.00048 -0.00002 2.53980 R15 2.28065 0.00023 -0.00058 0.00044 -0.00019 2.28045 R16 1.83441 0.00001 0.00047 -0.00031 0.00016 1.83457 R17 5.28070 0.00007 0.00855 -0.00066 0.00789 5.28859 R18 3.54213 0.00011 0.01114 -0.00065 0.01044 3.55257 R19 2.63753 0.00004 -0.00141 0.00070 -0.00071 2.63682 R20 2.63337 -0.00009 0.00168 -0.00096 0.00072 2.63409 R21 2.62595 0.00016 0.00086 -0.00010 0.00075 2.62670 R22 2.05193 -0.00002 0.00022 -0.00026 -0.00004 2.05188 R23 2.63070 -0.00014 -0.00045 -0.00010 -0.00055 2.63015 R24 2.04788 0.00004 0.00001 0.00003 0.00004 2.04792 R25 2.62712 0.00014 0.00109 -0.00034 0.00075 2.62787 R26 2.04775 -0.00002 0.00007 -0.00008 -0.00001 2.04774 R27 2.63134 -0.00012 -0.00036 -0.00023 -0.00059 2.63074 R28 2.04816 0.00001 0.00002 -0.00000 0.00002 2.04818 R29 2.04392 -0.00003 0.00008 0.00008 0.00015 2.04407 R30 1.83309 0.00005 0.00023 -0.00058 -0.00036 1.83273 A1 1.93312 -0.00032 -0.00021 -0.00064 -0.00084 1.93227 A2 1.95940 0.00005 0.00055 0.00022 0.00082 1.96022 A3 1.88709 0.00009 -0.00093 0.00070 -0.00025 1.88684 A4 1.89255 0.00022 0.00044 -0.00043 -0.00004 1.89251 A5 1.87426 0.00001 0.00044 -0.00027 0.00019 1.87444 A6 1.91560 -0.00006 -0.00032 0.00042 0.00011 1.91571 A7 2.02596 0.00001 -0.00189 0.00009 -0.00176 2.02420 A8 1.89182 0.00001 0.00130 -0.00046 0.00085 1.89266 A9 1.89633 -0.00012 0.00008 -0.00060 -0.00053 1.89580 A10 1.85379 0.00002 -0.00000 0.00090 0.00086 1.85466 A11 1.92003 0.00011 0.00068 -0.00007 0.00063 1.92066 A12 1.86947 -0.00002 -0.00005 0.00017 0.00012 1.86960 A13 1.88686 0.00030 0.00165 0.00128 0.00293 1.88978 A14 2.01968 -0.00008 -0.00102 -0.00090 -0.00190 2.01778 A15 1.90715 -0.00004 0.00087 -0.00061 0.00026 1.90741 A16 1.90756 -0.00018 -0.00134 -0.00076 -0.00209 1.90546 A17 1.87999 -0.00006 -0.00153 0.00052 -0.00100 1.87899 A18 1.85823 0.00005 0.00125 0.00053 0.00177 1.86000 A19 1.94561 0.00022 -0.00101 0.00054 -0.00047 1.94514 A20 2.18247 -0.00021 0.00099 -0.00041 0.00058 2.18305 A21 2.15377 0.00000 0.00006 -0.00005 0.00001 2.15377 A22 1.87005 0.00000 0.00004 0.00004 0.00008 1.87013 A23 1.94011 0.00012 -0.00027 0.00041 0.00018 1.94029 A24 2.20723 0.00003 -0.00018 -0.00007 -0.00036 2.20687 A25 2.13529 -0.00015 0.00062 -0.00039 0.00027 2.13556 A26 1.87975 -0.00007 -0.00014 -0.00004 -0.00018 1.87958 A27 1.87777 -0.00010 -0.00424 -0.00070 -0.00503 1.87274 A28 2.01222 -0.00004 -0.00263 -0.00110 -0.00385 2.00837 A29 2.09498 -0.00069 0.00155 -0.00128 0.00027 2.09525 A30 2.11338 0.00056 -0.00158 0.00101 -0.00057 2.11282 A31 2.07465 0.00013 0.00001 0.00024 0.00025 2.07490 A32 2.10885 -0.00008 -0.00013 -0.00009 -0.00022 2.10863 A33 2.08909 0.00015 -0.00000 0.00027 0.00027 2.08936 A34 2.08521 -0.00007 0.00013 -0.00018 -0.00005 2.08516 A35 2.09423 -0.00002 0.00038 -0.00029 0.00009 2.09431 A36 2.09275 -0.00008 -0.00054 0.00011 -0.00043 2.09232 A37 2.09617 0.00010 0.00017 0.00017 0.00034 2.09651 A38 2.08617 -0.00003 -0.00002 0.00006 0.00003 2.08621 A39 2.09681 0.00008 -0.00005 0.00027 0.00023 2.09703 A40 2.10018 -0.00005 0.00007 -0.00033 -0.00026 2.09992 A41 2.10123 0.00011 -0.00046 0.00040 -0.00007 2.10116 A42 2.09500 -0.00014 -0.00002 -0.00033 -0.00035 2.09465 A43 2.08695 0.00002 0.00049 -0.00007 0.00041 2.08736 A44 2.10120 -0.00012 0.00022 -0.00030 -0.00008 2.10112 A45 2.08043 -0.00025 0.00026 -0.00070 -0.00044 2.08000 A46 2.10143 0.00037 -0.00049 0.00100 0.00051 2.10194 A47 1.62395 0.00010 -0.00418 0.00174 -0.00246 1.62149 A48 1.88593 0.00023 -0.00030 0.00099 0.00077 1.88670 D1 -2.61625 0.00009 0.00792 -0.00311 0.00484 -2.61141 D2 -0.53293 0.00013 0.00766 -0.00224 0.00543 -0.52750 D3 1.49293 0.00004 0.00834 -0.00260 0.00575 1.49868 D4 1.54855 -0.00001 0.00714 -0.00225 0.00493 1.55348 D5 -2.65132 0.00003 0.00687 -0.00138 0.00552 -2.64580 D6 -0.62545 -0.00006 0.00755 -0.00174 0.00583 -0.61962 D7 -0.56712 -0.00002 0.00782 -0.00339 0.00445 -0.56267 D8 1.51620 0.00001 0.00755 -0.00251 0.00504 1.52124 D9 -2.74112 -0.00007 0.00823 -0.00287 0.00535 -2.73576 D10 1.40901 -0.00000 0.01988 0.00079 0.02065 1.42966 D11 -1.71239 0.00002 0.02087 0.00222 0.02307 -1.68932 D12 -2.71685 0.00001 0.02072 0.00036 0.02110 -2.69575 D13 0.44494 0.00004 0.02171 0.00179 0.02352 0.46846 D14 -0.64797 0.00006 0.02084 0.00047 0.02130 -0.62667 D15 2.51382 0.00009 0.02182 0.00190 0.02372 2.53754 D16 -0.75403 0.00009 -0.00181 0.00456 0.00278 -0.75125 D17 -0.75002 -0.00015 -0.00262 0.00437 0.00176 -0.74826 D18 -2.89549 0.00030 -0.00222 0.00553 0.00334 -2.89216 D19 -2.89148 0.00006 -0.00303 0.00534 0.00232 -2.88917 D20 1.34519 0.00020 -0.00284 0.00588 0.00307 1.34826 D21 1.34920 -0.00005 -0.00364 0.00568 0.00205 1.35125 D22 3.00589 0.00008 0.00635 -0.00236 0.00399 3.00988 D23 -1.13202 0.00002 0.00517 -0.00298 0.00220 -1.12982 D24 0.96441 0.00001 0.00677 -0.00337 0.00340 0.96782 D25 0.90202 0.00005 0.00587 -0.00249 0.00338 0.90539 D26 3.04730 -0.00001 0.00469 -0.00312 0.00159 3.04888 D27 -1.13946 -0.00002 0.00629 -0.00350 0.00279 -1.13667 D28 -1.11553 0.00002 0.00560 -0.00315 0.00245 -1.11307 D29 1.02975 -0.00004 0.00442 -0.00378 0.00066 1.03041 D30 3.12618 -0.00006 0.00601 -0.00416 0.00186 3.12805 D31 -1.61230 -0.00011 0.00969 -0.00069 0.00899 -1.60331 D32 1.47499 0.00001 0.01052 0.00098 0.01150 1.48649 D33 2.45879 -0.00009 0.01073 0.00007 0.01079 2.46958 D34 -0.73711 0.00003 0.01156 0.00174 0.01330 -0.72381 D35 0.44665 -0.00003 0.01077 -0.00045 0.01033 0.45698 D36 -2.74924 0.00009 0.01161 0.00122 0.01283 -2.73641 D37 -3.10778 -0.00003 -0.01953 -0.00152 -0.02106 -3.12884 D38 0.06917 -0.00004 -0.02412 0.00013 -0.02399 0.04518 D39 -0.97345 0.00017 -0.01914 -0.00108 -0.02021 -0.99367 D40 2.20349 0.00016 -0.02373 0.00057 -0.02315 2.18035 D41 1.05259 0.00004 -0.02093 -0.00056 -0.02149 1.03111 D42 -2.05365 0.00003 -0.02552 0.00109 -0.02442 -2.07807 D43 3.06906 0.00015 -0.00514 0.00728 0.00214 3.07120 D44 -0.01928 0.00003 -0.00599 0.00565 -0.00034 -0.01962 D45 3.13731 -0.00010 -0.00419 -0.00113 -0.00531 3.13200 D46 -0.03793 -0.00008 0.00017 -0.00270 -0.00254 -0.04047 D47 0.35957 0.00012 0.02427 0.00304 0.02725 0.38682 D48 0.35875 0.00027 0.02648 0.00400 0.03050 0.38925 D49 -2.74300 0.00011 0.01922 0.00484 0.02401 -2.71899 D50 -2.74382 0.00026 0.02143 0.00580 0.02727 -2.71655 D51 -0.00919 -0.00010 -0.01219 -0.00577 -0.01794 -0.02713 D52 -3.11318 0.00005 0.00113 0.00162 0.00275 -3.11043 D53 0.03721 0.00007 0.00117 0.00188 0.00305 0.04026 D54 0.00867 0.00004 0.00014 0.00023 0.00037 0.00904 D55 -3.12413 0.00006 0.00018 0.00049 0.00067 -3.12346 D56 3.11348 -0.00006 -0.00133 -0.00126 -0.00259 3.11089 D57 -0.04464 -0.00006 -0.00206 -0.00136 -0.00342 -0.04806 D58 -0.00815 -0.00003 -0.00037 0.00018 -0.00020 -0.00834 D59 3.11692 -0.00002 -0.00110 0.00008 -0.00103 3.11589 D60 -0.00296 -0.00002 0.00040 -0.00098 -0.00058 -0.00354 D61 -3.13570 -0.00000 -0.00012 0.00031 0.00019 -3.13552 D62 3.12986 -0.00004 0.00036 -0.00124 -0.00088 3.12897 D63 -0.00289 -0.00002 -0.00016 0.00005 -0.00012 -0.00300 D64 -0.00335 0.00000 -0.00071 0.00132 0.00061 -0.00273 D65 -3.13632 0.00001 -0.00066 0.00073 0.00008 -3.13625 D66 3.12938 -0.00002 -0.00019 0.00003 -0.00016 3.12922 D67 -0.00360 -0.00002 -0.00014 -0.00056 -0.00069 -0.00429 D68 0.00384 0.00001 0.00048 -0.00093 -0.00044 0.00340 D69 -3.13299 0.00001 0.00014 -0.00009 0.00005 -3.13293 D70 3.13680 0.00000 0.00043 -0.00033 0.00009 3.13689 D71 -0.00003 0.00001 0.00008 0.00051 0.00059 0.00056 D72 0.00197 0.00000 0.00006 0.00018 0.00024 0.00221 D73 -3.12289 0.00001 0.00079 0.00029 0.00109 -3.12181 D74 3.13882 -0.00000 0.00040 -0.00066 -0.00026 3.13856 D75 0.01395 0.00000 0.00113 -0.00054 0.00059 0.01454 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.065957 0.001800 NO RMS Displacement 0.017399 0.001200 NO Predicted change in Energy=-9.453285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237432 -0.971304 0.111330 2 6 0 0.070870 -0.390140 1.515391 3 6 0 1.567816 -0.233981 1.870035 4 6 0 1.669934 0.517511 3.191914 5 8 0 1.777569 1.850065 2.995672 6 1 0 1.773044 2.269730 3.871315 7 8 0 1.607310 0.012122 4.280160 8 6 0 2.357893 -1.528470 1.969412 9 8 0 3.639742 -1.290883 2.296159 10 1 0 4.093019 -2.147408 2.354261 11 8 0 1.940923 -2.640882 1.757390 12 1 0 2.059032 0.373268 1.104362 13 1 0 -0.364099 0.608907 1.578672 14 1 0 -0.429287 -1.006708 2.265589 15 6 0 -1.549272 -0.422546 -0.420717 16 6 0 -1.586038 0.832462 -1.029486 17 6 0 -2.784402 1.366110 -1.489069 18 6 0 -3.966541 0.645080 -1.348317 19 6 0 -3.936949 -0.609595 -0.749400 20 6 0 -2.735855 -1.142021 -0.289051 21 1 0 -2.709058 -2.125538 0.160392 22 1 0 -4.851595 -1.181301 -0.643047 23 1 0 -4.901415 1.056549 -1.710159 24 1 0 -2.794630 2.339823 -1.964690 25 1 0 -0.667077 1.397191 -1.154282 26 8 0 -0.314162 -2.386303 0.119726 27 1 0 0.414216 -2.724325 0.663598 28 1 0 0.558784 -0.645642 -0.576296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550545 0.000000 3 C 2.625950 1.546288 0.000000 4 C 3.917221 2.488286 1.523986 0.000000 5 O 4.509964 3.181599 2.377877 1.351220 0.000000 6 H 5.355727 3.939884 3.211824 1.882151 0.971025 7 O 4.663620 3.188481 2.422980 1.201507 2.248762 8 C 3.240157 2.594688 1.519803 2.480693 3.578335 9 O 4.461849 3.762683 2.364635 2.820073 3.717870 10 H 5.016650 4.468711 3.205048 3.697945 4.663959 11 O 3.200350 2.936239 2.438252 3.479474 4.661398 12 H 2.840375 2.168991 1.093754 2.128398 2.416031 13 H 2.160140 1.091466 2.127827 2.597728 2.852210 14 H 2.163075 1.092296 2.177612 2.754642 3.682986 15 C 1.518266 2.524762 3.872898 4.929310 5.282456 16 C 2.524632 3.273606 4.414897 5.340484 5.343338 17 C 3.809440 4.501531 5.725878 6.517119 6.415505 18 C 4.318509 5.056995 6.462171 7.238773 7.301851 19 C 3.815510 4.608693 6.107779 6.945608 7.261626 20 C 2.536053 3.420386 4.899773 5.855096 6.333481 21 H 2.728295 3.546213 4.979209 5.945704 6.631293 22 H 4.680137 5.432812 6.958580 7.753917 8.147101 23 H 5.402105 6.100877 7.505612 8.216052 8.208735 24 H 4.670405 5.270176 6.352993 7.060009 6.763879 25 H 2.719584 3.296403 4.099019 5.012472 4.837717 26 O 1.417103 2.465927 3.352300 4.669809 5.531114 27 H 1.950059 2.508357 2.998016 4.298687 5.312470 28 H 1.101293 2.162983 2.678086 4.097193 4.524704 6 7 8 9 10 6 H 0.000000 7 O 2.300308 0.000000 8 C 4.287844 2.876866 0.000000 9 O 4.317829 3.124878 1.344005 0.000000 10 H 5.214868 3.814631 1.881982 0.970810 0.000000 11 O 5.348923 3.676153 1.206764 2.235790 2.287201 12 H 3.366658 3.228029 2.110506 2.586198 3.471766 13 H 3.547101 3.397152 3.482858 4.489402 5.297614 14 H 4.261885 3.040434 2.851023 4.079055 4.664796 15 C 6.058686 5.679014 4.711871 5.921258 6.520054 16 C 6.112857 6.250022 5.488350 6.548075 7.251280 17 C 7.093700 7.375936 6.839802 7.915630 8.626409 18 C 7.926342 7.946585 7.465261 8.653653 9.298580 19 C 7.889585 7.511446 6.918187 8.194256 8.745169 20 C 7.019891 6.408808 5.585362 6.881403 7.391308 21 H 7.292364 6.338226 5.413228 6.750216 7.147153 22 H 8.727825 8.208513 7.676079 8.986309 9.482792 23 H 8.784820 8.907202 8.539269 9.721748 10.377124 24 H 7.411310 7.987079 7.549129 8.528658 9.285920 25 H 5.654391 6.051811 5.240935 6.138401 6.894387 26 O 6.333206 5.172399 3.361115 4.644369 4.947066 27 H 6.089044 4.689471 2.629278 3.888963 4.089593 28 H 5.454821 5.011709 3.239878 4.261412 4.830557 11 12 13 14 15 11 O 0.000000 12 H 3.086340 0.000000 13 H 3.988257 2.480334 0.000000 14 H 2.923472 3.073192 1.756791 0.000000 15 C 4.674038 3.997380 2.542850 2.968476 0.000000 16 C 5.680691 4.248612 2.888875 3.946914 1.395347 17 C 6.994582 5.583053 3.980234 5.027354 2.422027 18 C 7.439160 6.511301 4.641785 5.319857 2.800617 19 C 6.705185 6.352499 4.435079 4.642364 2.417441 20 C 5.320410 5.218107 3.489895 3.444525 1.393901 21 H 4.943511 5.465326 3.871374 3.298634 2.140788 22 H 7.350563 7.295676 5.317753 5.295984 3.395655 23 H 8.515426 7.538980 5.621746 6.329575 3.884230 24 H 7.815802 6.069963 4.632382 5.889769 3.400801 25 H 5.620101 3.685317 2.860459 4.186979 2.151239 26 O 2.798600 3.770516 3.332012 2.553677 2.381999 27 H 1.879941 3.534795 3.543102 2.495612 3.213909 28 H 3.367102 2.472556 2.658852 3.030340 2.125530 16 17 18 19 20 16 C 0.000000 17 C 1.389991 0.000000 18 C 2.409058 1.391815 0.000000 19 C 2.772140 2.403931 1.390607 0.000000 20 C 2.401854 2.780849 2.414614 1.392130 0.000000 21 H 3.380347 3.862383 3.396143 2.152562 1.081676 22 H 3.855961 3.387970 2.148579 1.083852 2.145509 23 H 3.391939 2.150918 1.083617 2.151578 3.397486 24 H 2.146495 1.083714 2.150685 3.388346 3.864513 25 H 1.085810 2.143856 3.389659 3.857874 3.387635 26 O 3.646753 4.771888 4.968331 4.127549 2.753168 27 H 4.417950 5.621102 5.881473 5.039968 3.651598 28 H 2.643943 4.007143 4.768705 4.499209 3.344182 21 22 23 24 25 21 H 0.000000 22 H 2.475391 0.000000 23 H 4.293142 2.479755 0.000000 24 H 4.945983 4.286742 2.479943 0.000000 25 H 4.278747 4.941678 4.284233 2.464102 0.000000 26 O 2.409394 4.756275 6.020349 5.730077 4.007802 27 H 3.219720 5.640656 6.941589 6.546005 4.632578 28 H 3.662184 5.437241 5.830684 4.699578 2.451524 26 27 28 26 O 0.000000 27 H 0.969840 0.000000 28 H 2.067942 2.424698 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608464 0.767840 0.410362 2 6 0 0.389425 -0.163867 -0.324709 3 6 0 1.796662 -0.280946 0.305356 4 6 0 2.563132 -1.369764 -0.435949 5 8 0 2.409894 -2.573668 0.158131 6 1 0 2.866373 -3.226911 -0.396658 7 8 0 3.183200 -1.207821 -1.452270 8 6 0 2.622183 0.995096 0.310901 9 8 0 3.830368 0.789175 0.862475 10 1 0 4.315600 1.629476 0.832205 11 8 0 2.268699 2.079304 -0.083840 12 1 0 1.700371 -0.594701 1.348708 13 1 0 -0.025250 -1.173425 -0.336335 14 1 0 0.470482 0.162438 -1.363971 15 6 0 -2.034429 0.280791 0.224507 16 6 0 -2.533704 -0.743035 1.030421 17 6 0 -3.824328 -1.226432 0.849609 18 6 0 -4.637264 -0.685722 -0.142316 19 6 0 -4.149498 0.339989 -0.944681 20 6 0 -2.856331 0.822245 -0.762541 21 1 0 -2.482504 1.632388 -1.374050 22 1 0 -4.778606 0.772267 -1.714157 23 1 0 -5.645535 -1.057260 -0.282218 24 1 0 -4.198677 -2.018188 1.487905 25 1 0 -1.910952 -1.162952 1.814535 26 8 0 -0.529497 2.107335 -0.045379 27 1 0 0.407539 2.337800 -0.142531 28 1 0 -0.384450 0.727300 1.487868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0005575 0.2700012 0.2345817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6562943619 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.27D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002161 0.000560 0.000200 Ang= 0.26 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) = -802.804339043 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0038 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 0.000068438 -0.000419221 -0.000499256 2 6 0.000244509 0.000195384 0.000345799 3 6 -0.000257446 0.000041991 0.000163255 4 6 0.000062808 0.000315734 -0.000011216 5 8 -0.000065017 -0.000108870 0.000125520 6 1 0.000081069 -0.000022171 -0.000017440 7 8 -0.000004562 -0.000043416 -0.000168034 8 6 0.000379895 0.000234421 0.000031524 9 8 -0.000083766 -0.000071651 -0.000173165 10 1 -0.000076378 0.000037652 0.000050953 11 8 -0.000116852 -0.000340390 0.000297277 12 1 -0.000038396 -0.000068751 -0.000007290 13 1 -0.000050601 -0.000070525 -0.000029804 14 1 -0.000064138 -0.000030261 -0.000044051 15 6 -0.000671999 -0.000620087 0.000313868 16 6 0.000411007 0.000134313 0.000043169 17 6 -0.000132444 -0.000042411 0.000015783 18 6 0.000000211 0.000080992 0.000019671 19 6 0.000240879 0.000107037 -0.000016906 20 6 -0.000284634 0.000093513 -0.000069240 21 1 0.000241815 0.000033026 -0.000008389 22 1 -0.000028302 0.000032762 -0.000036470 23 1 -0.000008268 -0.000054306 0.000025196 24 1 0.000052063 0.000022198 -0.000011506 25 1 -0.000060893 0.000006393 -0.000098962 26 8 0.000137297 0.000640419 -0.000051049 27 1 0.000090169 -0.000121119 -0.000116714 28 1 -0.000066462 0.000037346 -0.000072524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671999 RMS 0.000197712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604630 RMS 0.000114745 Search for a local minimum. Step number 29 out of a maximum of 163 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 26 27 28 29 DE= -2.32D-05 DEPred=-9.45D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D+00 3.1140D-01 Trust test= 2.45D+00 RLast= 1.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 -1 ITU= 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00061 0.00128 0.00315 0.00445 0.00522 Eigenvalues --- 0.01311 0.01381 0.01720 0.01755 0.01765 Eigenvalues --- 0.01765 0.01768 0.01773 0.01777 0.01805 Eigenvalues --- 0.01974 0.02018 0.02230 0.02412 0.03760 Eigenvalues --- 0.03961 0.04569 0.04713 0.05311 0.05416 Eigenvalues --- 0.06146 0.06246 0.06632 0.08699 0.08966 Eigenvalues --- 0.14289 0.14547 0.15912 0.15997 0.16008 Eigenvalues --- 0.16016 0.16060 0.16203 0.16680 0.17613 Eigenvalues --- 0.19415 0.20500 0.21091 0.21998 0.22095 Eigenvalues --- 0.23759 0.24408 0.25246 0.25454 0.26276 Eigenvalues --- 0.26744 0.27798 0.28599 0.28724 0.30047 Eigenvalues --- 0.32481 0.33808 0.34314 0.34804 0.34808 Eigenvalues --- 0.34814 0.34823 0.34824 0.34834 0.34900 Eigenvalues --- 0.34926 0.35993 0.36341 0.38548 0.39317 Eigenvalues --- 0.39996 0.41103 0.41541 0.41807 0.42764 Eigenvalues --- 0.46685 0.74904 0.95922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.39423908D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.76293 -1.72950 1.39396 0.87992 RFO-DIIS coefs: -0.94870 0.14031 0.02694 Iteration 1 RMS(Cart)= 0.02062846 RMS(Int)= 0.00026692 Iteration 2 RMS(Cart)= 0.00031819 RMS(Int)= 0.00014399 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93010 0.00032 0.00262 -0.00002 0.00256 2.93266 R2 2.86911 0.00007 -0.00009 -0.00003 -0.00012 2.86898 R3 2.67794 -0.00046 -0.00134 0.00041 -0.00115 2.67679 R4 2.08114 0.00001 -0.00015 -0.00007 -0.00022 2.08092 R5 2.92206 -0.00008 -0.00042 -0.00112 -0.00152 2.92054 R6 2.06257 -0.00005 -0.00031 0.00005 -0.00026 2.06231 R7 2.06414 0.00002 -0.00011 0.00011 0.00000 2.06414 R8 2.87992 0.00001 0.00041 -0.00024 0.00017 2.88009 R9 2.87201 0.00013 0.00052 -0.00021 0.00052 2.87253 R10 2.06690 -0.00005 -0.00036 0.00005 -0.00031 2.06659 R11 2.55344 -0.00014 -0.00044 -0.00031 -0.00075 2.55269 R12 2.27052 -0.00013 0.00018 -0.00018 -0.00000 2.27052 R13 1.83497 -0.00003 -0.00009 0.00014 0.00005 1.83502 R14 2.53980 -0.00019 -0.00026 -0.00048 -0.00074 2.53906 R15 2.28045 0.00028 0.00039 -0.00031 0.00028 2.28073 R16 1.83457 -0.00007 -0.00040 0.00046 0.00006 1.83463 R17 5.28859 0.00009 0.00183 0.00735 0.00921 5.29779 R18 3.55257 0.00004 0.00260 0.00751 0.01003 3.56260 R19 2.63682 0.00014 0.00021 -0.00016 0.00005 2.63688 R20 2.63409 -0.00023 -0.00033 0.00006 -0.00027 2.63382 R21 2.62670 0.00001 0.00066 0.00003 0.00069 2.62739 R22 2.05188 -0.00004 -0.00024 -0.00008 -0.00032 2.05157 R23 2.63015 -0.00007 -0.00025 -0.00036 -0.00061 2.62954 R24 2.04792 0.00002 0.00012 -0.00001 0.00010 2.04803 R25 2.62787 -0.00002 0.00037 0.00011 0.00048 2.62835 R26 2.04774 -0.00002 -0.00013 0.00005 -0.00008 2.04766 R27 2.63074 -0.00006 -0.00066 -0.00016 -0.00081 2.62993 R28 2.04818 0.00000 0.00017 -0.00014 0.00003 2.04821 R29 2.04407 -0.00003 0.00039 -0.00015 0.00024 2.04431 R30 1.83273 0.00009 -0.00072 0.00023 -0.00061 1.83212 A1 1.93227 -0.00020 -0.00335 0.00007 -0.00327 1.92901 A2 1.96022 -0.00001 0.00189 0.00019 0.00201 1.96223 A3 1.88684 0.00008 0.00013 0.00019 0.00034 1.88717 A4 1.89251 0.00016 -0.00044 0.00019 -0.00025 1.89226 A5 1.87444 0.00000 0.00080 -0.00053 0.00025 1.87469 A6 1.91571 -0.00003 0.00097 -0.00015 0.00087 1.91657 A7 2.02420 0.00005 -0.00137 -0.00021 -0.00137 2.02283 A8 1.89266 -0.00006 -0.00091 -0.00066 -0.00167 1.89099 A9 1.89580 -0.00006 -0.00137 0.00137 -0.00000 1.89579 A10 1.85466 0.00004 0.00255 -0.00035 0.00210 1.85675 A11 1.92066 0.00003 0.00144 -0.00050 0.00091 1.92157 A12 1.86960 -0.00000 -0.00024 0.00033 0.00013 1.86972 A13 1.88978 0.00014 0.00517 -0.00079 0.00419 1.89397 A14 2.01778 -0.00003 -0.00399 -0.00062 -0.00402 2.01375 A15 1.90741 -0.00003 0.00004 0.00022 0.00010 1.90751 A16 1.90546 -0.00009 -0.00204 0.00019 -0.00211 1.90336 A17 1.87899 -0.00001 -0.00016 0.00012 0.00005 1.87904 A18 1.86000 0.00002 0.00107 0.00096 0.00193 1.86193 A19 1.94514 0.00024 0.00157 -0.00023 0.00133 1.94647 A20 2.18305 -0.00024 -0.00151 0.00033 -0.00118 2.18186 A21 2.15377 0.00000 0.00018 -0.00015 0.00002 2.15379 A22 1.87013 -0.00001 -0.00008 0.00010 0.00002 1.87015 A23 1.94029 0.00006 0.00218 -0.00010 0.00161 1.94190 A24 2.20687 -0.00002 -0.00269 -0.00045 -0.00217 2.20470 A25 2.13556 -0.00003 0.00053 0.00054 0.00061 2.13617 A26 1.87958 -0.00007 -0.00024 -0.00015 -0.00039 1.87919 A27 1.87274 -0.00010 -0.00373 -0.00371 -0.00680 1.86595 A28 2.00837 -0.00008 -0.00398 -0.00370 -0.00724 2.00113 A29 2.09525 -0.00060 -0.00335 0.00128 -0.00207 2.09318 A30 2.11282 0.00050 0.00225 -0.00107 0.00117 2.11399 A31 2.07490 0.00010 0.00106 -0.00024 0.00081 2.07572 A32 2.10863 -0.00006 -0.00076 0.00020 -0.00056 2.10807 A33 2.08936 0.00011 0.00102 -0.00027 0.00075 2.09011 A34 2.08516 -0.00005 -0.00028 0.00008 -0.00020 2.08496 A35 2.09431 -0.00004 -0.00016 -0.00003 -0.00020 2.09412 A36 2.09232 -0.00003 -0.00073 0.00024 -0.00049 2.09183 A37 2.09651 0.00007 0.00089 -0.00022 0.00067 2.09719 A38 2.08621 -0.00001 0.00020 -0.00002 0.00018 2.08639 A39 2.09703 0.00006 0.00094 -0.00017 0.00077 2.09780 A40 2.09992 -0.00005 -0.00114 0.00018 -0.00096 2.09896 A41 2.10116 0.00010 0.00032 -0.00001 0.00030 2.10147 A42 2.09465 -0.00011 -0.00105 0.00001 -0.00104 2.09360 A43 2.08736 0.00000 0.00074 0.00000 0.00074 2.08810 A44 2.10112 -0.00010 -0.00067 0.00011 -0.00056 2.10055 A45 2.08000 -0.00020 -0.00227 0.00032 -0.00195 2.07804 A46 2.10194 0.00029 0.00293 -0.00043 0.00250 2.10444 A47 1.62149 0.00015 0.00307 0.00029 0.00341 1.62490 A48 1.88670 0.00020 0.00315 0.00090 0.00391 1.89061 D1 -2.61141 0.00003 -0.00598 0.00055 -0.00537 -2.61678 D2 -0.52750 0.00007 -0.00428 -0.00053 -0.00481 -0.53231 D3 1.49868 0.00001 -0.00578 0.00025 -0.00556 1.49312 D4 1.55348 -0.00002 -0.00435 0.00012 -0.00412 1.54936 D5 -2.64580 0.00002 -0.00265 -0.00096 -0.00356 -2.64936 D6 -0.61962 -0.00005 -0.00415 -0.00018 -0.00431 -0.62393 D7 -0.56267 -0.00003 -0.00683 0.00006 -0.00671 -0.56938 D8 1.52124 0.00001 -0.00514 -0.00102 -0.00615 1.51509 D9 -2.73576 -0.00006 -0.00663 -0.00024 -0.00690 -2.74266 D10 1.42966 0.00002 0.02564 0.00962 0.03530 1.46495 D11 -1.68932 0.00003 0.02776 0.01170 0.03950 -1.64982 D12 -2.69575 -0.00002 0.02552 0.01003 0.03552 -2.66023 D13 0.46846 -0.00000 0.02765 0.01211 0.03972 0.50818 D14 -0.62667 0.00003 0.02688 0.00967 0.03655 -0.59012 D15 2.53754 0.00005 0.02900 0.01175 0.04075 2.57829 D16 -0.75125 0.00010 0.01549 0.00578 0.02126 -0.72998 D17 -0.74826 -0.00010 0.01306 0.00586 0.01887 -0.72939 D18 -2.89216 0.00025 0.01880 0.00543 0.02425 -2.86791 D19 -2.88917 0.00005 0.01637 0.00551 0.02185 -2.86732 D20 1.34826 0.00017 0.01755 0.00604 0.02361 1.37187 D21 1.35125 -0.00003 0.01512 0.00612 0.02121 1.37246 D22 3.00988 0.00002 -0.01018 -0.00212 -0.01239 2.99749 D23 -1.12982 -0.00002 -0.01160 -0.00293 -0.01471 -1.14452 D24 0.96782 -0.00003 -0.01290 -0.00194 -0.01487 0.95295 D25 0.90539 0.00004 -0.01004 -0.00089 -0.01094 0.89445 D26 3.04888 0.00000 -0.01146 -0.00170 -0.01326 3.03562 D27 -1.13667 -0.00001 -0.01276 -0.00071 -0.01342 -1.15009 D28 -1.11307 -0.00000 -0.01186 -0.00084 -0.01269 -1.12577 D29 1.03041 -0.00004 -0.01328 -0.00166 -0.01501 1.01541 D30 3.12805 -0.00005 -0.01458 -0.00066 -0.01517 3.11287 D31 -1.60331 -0.00005 -0.01432 0.00994 -0.00417 -1.60747 D32 1.48649 0.00001 -0.00960 0.00881 -0.00058 1.48591 D33 2.46958 -0.00004 -0.01147 0.01113 -0.00055 2.46903 D34 -0.72381 0.00001 -0.00674 0.01000 0.00304 -0.72077 D35 0.45698 -0.00001 -0.01161 0.00984 -0.00176 0.45522 D36 -2.73641 0.00004 -0.00688 0.00871 0.00183 -2.73459 D37 -3.12884 -0.00001 -0.00073 -0.01034 -0.01105 -3.13988 D38 0.04518 -0.00002 -0.00292 -0.00987 -0.01280 0.03238 D39 -0.99367 0.00008 0.00164 -0.01168 -0.01005 -1.00371 D40 2.18035 0.00007 -0.00054 -0.01122 -0.01180 2.16855 D41 1.03111 0.00003 0.00098 -0.01093 -0.01001 1.02109 D42 -2.07807 0.00003 -0.00120 -0.01047 -0.01177 -2.08983 D43 3.07120 0.00009 0.00755 -0.00136 0.00619 3.07739 D44 -0.01962 0.00005 0.00299 -0.00027 0.00272 -0.01690 D45 3.13200 -0.00006 -0.00375 -0.00149 -0.00529 3.12671 D46 -0.04047 -0.00005 -0.00176 -0.00196 -0.00368 -0.04414 D47 0.38682 0.00006 0.01540 0.01390 0.02939 0.41620 D48 0.38925 0.00018 0.02043 0.01578 0.03613 0.42538 D49 -2.71899 0.00005 0.01295 0.01443 0.02745 -2.69154 D50 -2.71655 0.00017 0.01797 0.01631 0.03419 -2.68237 D51 -0.02713 -0.00006 -0.02354 -0.01287 -0.03679 -0.06392 D52 -3.11043 0.00004 0.00397 0.00219 0.00615 -3.10428 D53 0.04026 0.00005 0.00638 0.00045 0.00682 0.04708 D54 0.00904 0.00003 0.00189 0.00015 0.00205 0.01108 D55 -3.12346 0.00005 0.00431 -0.00159 0.00272 -3.12074 D56 3.11089 -0.00005 -0.00383 -0.00179 -0.00564 3.10525 D57 -0.04806 -0.00004 -0.00498 -0.00185 -0.00683 -0.05489 D58 -0.00834 -0.00002 -0.00169 0.00024 -0.00145 -0.00979 D59 3.11589 -0.00002 -0.00283 0.00019 -0.00264 3.11326 D60 -0.00354 -0.00001 -0.00004 -0.00097 -0.00101 -0.00455 D61 -3.13552 -0.00000 0.00005 0.00006 0.00011 -3.13541 D62 3.12897 -0.00002 -0.00244 0.00077 -0.00168 3.12730 D63 -0.00300 -0.00001 -0.00236 0.00180 -0.00056 -0.00356 D64 -0.00273 -0.00002 -0.00202 0.00138 -0.00064 -0.00338 D65 -3.13625 0.00000 -0.00158 0.00213 0.00056 -3.13569 D66 3.12922 -0.00003 -0.00212 0.00035 -0.00177 3.12745 D67 -0.00429 -0.00000 -0.00167 0.00110 -0.00057 -0.00486 D68 0.00340 0.00003 0.00223 -0.00100 0.00124 0.00463 D69 -3.13293 0.00002 0.00131 0.00051 0.00182 -3.13111 D70 3.13689 0.00000 0.00180 -0.00175 0.00005 3.13694 D71 0.00056 -0.00000 0.00087 -0.00024 0.00063 0.00119 D72 0.00221 -0.00001 -0.00037 0.00019 -0.00019 0.00202 D73 -3.12181 -0.00001 0.00084 0.00023 0.00107 -3.12074 D74 3.13856 -0.00000 0.00055 -0.00132 -0.00077 3.13779 D75 0.01454 -0.00000 0.00175 -0.00127 0.00048 0.01502 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.094613 0.001800 NO RMS Displacement 0.020617 0.001200 NO Predicted change in Energy=-8.917658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225915 -0.962277 0.095440 2 6 0 0.069374 -0.397125 1.510289 3 6 0 1.562595 -0.235019 1.874334 4 6 0 1.659526 0.514772 3.197674 5 8 0 1.769873 1.847281 3.005399 6 1 0 1.767448 2.264319 3.882335 7 8 0 1.594477 0.006415 4.284392 8 6 0 2.352068 -1.529817 1.978600 9 8 0 3.635168 -1.293645 2.299812 10 1 0 4.085140 -2.151390 2.365653 11 8 0 1.930671 -2.642348 1.775287 12 1 0 2.056514 0.373217 1.111423 13 1 0 -0.374809 0.597092 1.582630 14 1 0 -0.430772 -1.027419 2.248999 15 6 0 -1.542915 -0.419902 -0.430178 16 6 0 -1.582305 0.826479 -1.056317 17 6 0 -2.785441 1.359808 -1.504781 18 6 0 -3.968189 0.646451 -1.336026 19 6 0 -3.935059 -0.600704 -0.721207 20 6 0 -2.730161 -1.132530 -0.271529 21 1 0 -2.698393 -2.110565 0.189702 22 1 0 -4.850941 -1.166408 -0.595080 23 1 0 -4.907003 1.056420 -1.689138 24 1 0 -2.797820 2.326655 -1.994280 25 1 0 -0.662814 1.384371 -1.204349 26 8 0 -0.286864 -2.377382 0.080652 27 1 0 0.430902 -2.719198 0.635574 28 1 0 0.567985 -0.615779 -0.584447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551899 0.000000 3 C 2.625288 1.545483 0.000000 4 C 3.919237 2.491468 1.524077 0.000000 5 O 4.510504 3.188167 2.378707 1.350825 0.000000 6 H 5.359570 3.948841 3.212588 1.881840 0.971053 7 O 4.668995 3.191306 2.422331 1.201505 2.248417 8 C 3.242590 2.590946 1.520079 2.479133 3.577437 9 O 4.458366 3.760583 2.365856 2.824834 3.720563 10 H 5.015282 4.464916 3.205792 3.699227 4.664665 11 O 3.208643 2.928426 2.437318 3.473343 4.657875 12 H 2.832887 2.168236 1.093591 2.128399 2.417059 13 H 2.159985 1.091329 2.128623 2.598781 2.861277 14 H 2.164261 1.092296 2.177564 2.765445 3.698497 15 C 1.518201 2.522975 3.871583 4.928545 5.283737 16 C 2.523091 3.288269 4.427855 5.357525 5.364389 17 C 3.808406 4.508594 5.733002 6.525711 6.428859 18 C 4.317605 5.049007 6.455461 7.227929 7.294883 19 C 3.815153 4.588736 6.090547 6.921076 7.240613 20 C 2.536710 3.398984 4.882419 5.832523 6.314098 21 H 2.727745 3.512885 4.950927 5.910309 6.599856 22 H 4.680742 5.406835 6.935340 7.719944 8.116708 23 H 5.401151 6.092080 7.498123 8.203269 8.200293 24 H 4.668907 5.284106 6.367226 7.078647 6.788991 25 H 2.717920 3.328526 4.129548 5.052452 4.884079 26 O 1.416494 2.468235 3.350748 4.676411 5.534626 27 H 1.951903 2.507559 2.997732 4.304931 5.316168 28 H 1.101174 2.164334 2.679521 4.095613 4.516436 6 7 8 9 10 6 H 0.000000 7 O 2.299935 0.000000 8 C 4.285027 2.872391 0.000000 9 O 4.318780 3.129398 1.343615 0.000000 10 H 5.212533 3.813277 1.881410 0.970843 0.000000 11 O 5.342441 3.663957 1.206912 2.235942 2.287205 12 H 3.367162 3.227345 2.112081 2.585120 3.473047 13 H 3.557746 3.395071 3.480861 4.491008 5.297020 14 H 4.281997 3.051765 2.840725 4.074964 4.655146 15 C 6.063111 5.679098 4.712220 5.918515 6.518414 16 C 6.138283 6.267985 5.499286 6.555956 7.259306 17 C 7.111115 7.384435 6.846741 7.920856 8.632129 18 C 7.921258 7.933600 7.461135 8.648371 9.294431 19 C 7.868897 7.483340 6.905083 8.180162 8.732521 20 C 7.001547 6.384051 5.572250 6.866962 7.378423 21 H 7.260777 6.298954 5.389302 6.725617 7.124096 22 H 8.695988 8.168731 7.657625 8.967198 9.465182 23 H 8.777735 8.891277 8.534344 9.716131 10.372560 24 H 7.441785 8.006092 7.561580 8.539855 9.297152 25 H 5.705685 6.092652 5.264330 6.158211 6.913001 26 O 6.341796 5.185881 3.359246 4.634813 4.938291 27 H 6.096167 4.700718 2.628540 3.881908 4.082773 28 H 5.448469 5.014619 3.253863 4.264512 4.840617 11 12 13 14 15 11 O 0.000000 12 H 3.090337 0.000000 13 H 3.980745 2.486662 0.000000 14 H 2.899796 3.072857 1.756763 0.000000 15 C 4.676446 3.995180 2.539714 2.963769 0.000000 16 C 5.691375 4.259759 2.911135 3.960819 1.395374 17 C 7.001272 5.591279 3.990612 5.033307 2.421984 18 C 7.435928 6.508587 4.629619 5.307312 2.799933 19 C 6.693846 6.340820 4.406559 4.613484 2.416555 20 C 5.309648 5.205006 3.460806 3.413400 1.393758 21 H 4.921901 5.443150 3.830235 3.249002 2.139561 22 H 7.333983 7.279803 5.280919 5.257946 3.395217 23 H 8.510988 7.536609 5.608585 6.315691 3.883503 24 H 7.826829 6.084888 4.653671 5.904079 3.400702 25 H 5.640821 3.712139 2.910328 4.218553 2.151586 26 O 2.803472 3.757619 3.333342 2.558289 2.381247 27 H 1.885248 3.525915 3.541732 2.491534 3.212249 28 H 3.395915 2.463698 2.656339 3.032389 2.125574 16 17 18 19 20 16 C 0.000000 17 C 1.390357 0.000000 18 C 2.408960 1.391492 0.000000 19 C 2.772111 2.404000 1.390862 0.000000 20 C 2.402329 2.781315 2.414672 1.391699 0.000000 21 H 3.380007 3.862944 3.397258 2.153782 1.081802 22 H 3.855946 3.387568 2.148188 1.083868 2.145586 23 H 3.392189 2.151060 1.083575 2.151192 3.397022 24 H 2.146573 1.083769 2.150848 3.388725 3.865024 25 H 1.085644 2.143924 3.389303 3.857660 3.388048 26 O 3.638076 4.766872 4.970181 4.136289 2.764668 27 H 4.414445 5.618209 5.879354 5.038897 3.651393 28 H 2.631828 3.999427 4.768120 4.505145 3.353016 21 22 23 24 25 21 H 0.000000 22 H 2.478059 0.000000 23 H 4.293925 2.478118 0.000000 24 H 4.946573 4.286555 2.480980 0.000000 25 H 4.278030 4.941467 4.284357 2.463765 0.000000 26 O 2.428694 4.770102 6.022361 5.721731 3.992913 27 H 3.218963 5.641235 6.939222 6.542278 4.628262 28 H 3.674631 5.446840 5.830273 4.687663 2.428939 26 27 28 26 O 0.000000 27 H 0.969518 0.000000 28 H 2.067938 2.435490 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608803 0.769008 0.424535 2 6 0 0.386784 -0.158756 -0.321420 3 6 0 1.794265 -0.281293 0.305078 4 6 0 2.557878 -1.376068 -0.430567 5 8 0 2.406406 -2.575978 0.171098 6 1 0 2.866051 -3.231762 -0.378100 7 8 0 3.177816 -1.219763 -1.447848 8 6 0 2.623604 0.992594 0.298279 9 8 0 3.828313 0.792707 0.858655 10 1 0 4.316460 1.630750 0.814706 11 8 0 2.273662 2.071209 -0.114960 12 1 0 1.698992 -0.588253 1.350372 13 1 0 -0.030873 -1.166837 -0.339686 14 1 0 0.465289 0.175745 -1.358269 15 6 0 -2.034809 0.285850 0.229596 16 6 0 -2.548299 -0.717964 1.051638 17 6 0 -3.836562 -1.204701 0.860430 18 6 0 -4.631877 -0.686469 -0.156998 19 6 0 -4.129891 0.320842 -0.974207 20 6 0 -2.839646 0.805955 -0.782475 21 1 0 -2.453264 1.602619 -1.404030 22 1 0 -4.747057 0.736137 -1.762499 23 1 0 -5.638326 -1.059449 -0.305592 24 1 0 -4.222273 -1.980570 1.511437 25 1 0 -1.939983 -1.119026 1.856451 26 8 0 -0.527704 2.113216 -0.014762 27 1 0 0.407886 2.341188 -0.127293 28 1 0 -0.386710 0.714342 1.501694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9985314 0.2701183 0.2350282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6956545651 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003050 0.000476 0.000596 Ang= 0.36 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) = -802.804365862 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0038 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 -0.000219960 0.000026719 0.000016036 2 6 0.000001377 -0.000024761 -0.000101627 3 6 0.000055746 -0.000116077 0.000111899 4 6 0.000122025 0.000030605 -0.000065720 5 8 -0.000057174 0.000041714 0.000013689 6 1 -0.000012164 -0.000027360 -0.000038564 7 8 -0.000085144 -0.000042882 0.000034967 8 6 -0.000035359 -0.000008586 -0.000195779 9 8 0.000045675 -0.000012930 0.000019411 10 1 -0.000032360 0.000069662 -0.000016238 11 8 0.000087303 -0.000178487 0.000262030 12 1 0.000040405 -0.000022265 -0.000026013 13 1 -0.000023469 0.000032722 -0.000034853 14 1 -0.000000526 0.000016604 0.000014663 15 6 -0.000014415 0.000055202 0.000051921 16 6 -0.000105130 0.000065244 0.000007526 17 6 0.000136909 -0.000010198 -0.000026690 18 6 -0.000054531 -0.000079554 0.000049178 19 6 -0.000067054 0.000033541 -0.000076800 20 6 0.000105090 -0.000007218 0.000001639 21 1 -0.000038689 -0.000002582 -0.000008838 22 1 0.000003921 -0.000008533 0.000017954 23 1 0.000001919 0.000013969 0.000004678 24 1 -0.000016909 -0.000004320 0.000005568 25 1 0.000022865 -0.000011345 0.000006793 26 8 -0.000069178 0.000144999 -0.000146388 27 1 0.000212529 0.000003974 0.000124772 28 1 -0.000003702 0.000022141 -0.000005214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262030 RMS 0.000075367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181713 RMS 0.000047875 Search for a local minimum. Step number 30 out of a maximum of 163 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 26 27 28 29 30 DE= -2.68D-05 DEPred=-8.92D-06 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D+00 4.2871D-01 Trust test= 3.01D+00 RLast= 1.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 1 ITU= -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00060 0.00119 0.00326 0.00383 0.00471 Eigenvalues --- 0.01307 0.01375 0.01715 0.01731 0.01765 Eigenvalues --- 0.01765 0.01767 0.01769 0.01777 0.01786 Eigenvalues --- 0.01974 0.02008 0.02211 0.02375 0.03756 Eigenvalues --- 0.03948 0.04556 0.04703 0.05326 0.05481 Eigenvalues --- 0.06174 0.06241 0.06694 0.08591 0.08993 Eigenvalues --- 0.14330 0.15300 0.15792 0.15994 0.15998 Eigenvalues --- 0.16010 0.16037 0.16246 0.16676 0.17560 Eigenvalues --- 0.19538 0.20424 0.21093 0.21883 0.22081 Eigenvalues --- 0.22753 0.23891 0.24891 0.25390 0.26262 Eigenvalues --- 0.26649 0.27838 0.28311 0.28675 0.29866 Eigenvalues --- 0.32560 0.33534 0.34294 0.34806 0.34811 Eigenvalues --- 0.34813 0.34823 0.34832 0.34845 0.34897 Eigenvalues --- 0.34906 0.35406 0.36111 0.38370 0.39235 Eigenvalues --- 0.39997 0.41273 0.41667 0.41838 0.42585 Eigenvalues --- 0.46722 0.74718 0.95456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.61298622D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95095 1.31978 -1.02928 -1.23957 0.91203 RFO-DIIS coefs: 0.79555 -0.78279 0.07785 -0.00453 Iteration 1 RMS(Cart)= 0.00446605 RMS(Int)= 0.00004957 Iteration 2 RMS(Cart)= 0.00004054 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93266 -0.00013 0.00150 -0.00105 0.00043 2.93310 R2 2.86898 0.00003 -0.00013 0.00025 0.00012 2.86911 R3 2.67679 -0.00004 -0.00063 0.00079 0.00008 2.67687 R4 2.08092 0.00001 -0.00021 0.00012 -0.00008 2.08084 R5 2.92054 0.00006 0.00018 -0.00027 -0.00010 2.92044 R6 2.06231 0.00004 -0.00031 0.00024 -0.00006 2.06225 R7 2.06414 0.00000 -0.00004 0.00005 0.00001 2.06415 R8 2.88009 -0.00005 -0.00002 -0.00014 -0.00016 2.87993 R9 2.87253 0.00002 0.00011 -0.00029 -0.00011 2.87242 R10 2.06659 0.00002 -0.00028 0.00021 -0.00007 2.06652 R11 2.55269 0.00001 -0.00019 0.00007 -0.00012 2.55257 R12 2.27052 0.00005 -0.00010 0.00013 0.00003 2.27055 R13 1.83502 -0.00005 -0.00021 0.00013 -0.00008 1.83494 R14 2.53906 0.00002 -0.00011 -0.00008 -0.00019 2.53888 R15 2.28073 0.00001 0.00038 -0.00052 -0.00006 2.28067 R16 1.83463 -0.00008 -0.00048 0.00039 -0.00008 1.83454 R17 5.29779 0.00018 -0.00303 0.00501 0.00195 5.29974 R18 3.56260 -0.00008 -0.00272 0.00421 0.00152 3.56412 R19 2.63688 0.00001 0.00056 -0.00039 0.00017 2.63705 R20 2.63382 -0.00001 -0.00069 0.00051 -0.00019 2.63363 R21 2.62739 -0.00006 0.00004 -0.00007 -0.00004 2.62736 R22 2.05157 0.00001 -0.00019 0.00012 -0.00006 2.05151 R23 2.62954 0.00007 0.00010 -0.00007 0.00003 2.62957 R24 2.04803 -0.00001 0.00005 -0.00004 0.00001 2.04803 R25 2.62835 -0.00005 -0.00020 0.00013 -0.00007 2.62828 R26 2.04766 0.00000 -0.00010 0.00009 -0.00001 2.04765 R27 2.62993 0.00005 -0.00019 0.00016 -0.00003 2.62990 R28 2.04821 0.00000 0.00010 -0.00010 0.00001 2.04822 R29 2.04431 -0.00000 0.00021 -0.00017 0.00004 2.04435 R30 1.83212 0.00017 -0.00045 0.00039 -0.00005 1.83208 A1 1.92901 0.00000 -0.00126 0.00067 -0.00058 1.92843 A2 1.96223 -0.00006 0.00034 0.00033 0.00059 1.96282 A3 1.88717 -0.00001 0.00039 -0.00071 -0.00030 1.88687 A4 1.89226 0.00009 -0.00057 0.00085 0.00032 1.89258 A5 1.87469 -0.00001 0.00053 -0.00050 0.00000 1.87470 A6 1.91657 -0.00002 0.00061 -0.00068 -0.00006 1.91651 A7 2.02283 0.00001 -0.00107 0.00069 -0.00035 2.02247 A8 1.89099 -0.00008 0.00003 -0.00048 -0.00047 1.89052 A9 1.89579 0.00006 -0.00139 0.00126 -0.00013 1.89566 A10 1.85675 0.00007 0.00154 -0.00088 0.00065 1.85740 A11 1.92157 -0.00007 0.00071 -0.00060 0.00009 1.92166 A12 1.86972 0.00000 0.00035 -0.00009 0.00026 1.86999 A13 1.89397 -0.00012 0.00251 -0.00206 0.00042 1.89439 A14 2.01375 0.00008 -0.00219 0.00103 -0.00104 2.01271 A15 1.90751 0.00001 -0.00029 0.00048 0.00015 1.90766 A16 1.90336 0.00003 -0.00130 0.00094 -0.00041 1.90295 A17 1.87904 0.00004 0.00003 -0.00001 0.00003 1.87908 A18 1.86193 -0.00004 0.00132 -0.00039 0.00091 1.86284 A19 1.94647 -0.00001 0.00048 -0.00051 -0.00003 1.94644 A20 2.18186 -0.00004 -0.00046 0.00044 -0.00003 2.18183 A21 2.15379 0.00004 0.00010 -0.00004 0.00005 2.15384 A22 1.87015 -0.00002 -0.00002 0.00002 0.00000 1.87015 A23 1.94190 -0.00007 0.00083 -0.00031 0.00040 1.94230 A24 2.20470 0.00001 -0.00130 0.00003 -0.00102 2.20368 A25 2.13617 0.00006 0.00048 0.00029 0.00065 2.13682 A26 1.87919 0.00000 -0.00009 0.00011 0.00002 1.87921 A27 1.86595 -0.00012 -0.00256 -0.00105 -0.00349 1.86246 A28 2.00113 -0.00018 -0.00264 -0.00146 -0.00396 1.99717 A29 2.09318 0.00002 -0.00226 0.00183 -0.00044 2.09274 A30 2.11399 -0.00001 0.00167 -0.00136 0.00031 2.11430 A31 2.07572 -0.00001 0.00058 -0.00046 0.00012 2.07583 A32 2.10807 0.00001 -0.00040 0.00031 -0.00008 2.10799 A33 2.09011 -0.00003 0.00053 -0.00050 0.00003 2.09015 A34 2.08496 0.00002 -0.00015 0.00020 0.00005 2.08501 A35 2.09412 0.00001 -0.00019 0.00013 -0.00005 2.09407 A36 2.09183 0.00001 -0.00022 0.00025 0.00003 2.09186 A37 2.09719 -0.00002 0.00041 -0.00039 0.00003 2.09721 A38 2.08639 0.00000 0.00013 -0.00007 0.00005 2.08644 A39 2.09780 -0.00001 0.00050 -0.00039 0.00011 2.09791 A40 2.09896 0.00001 -0.00063 0.00047 -0.00016 2.09880 A41 2.10147 -0.00002 0.00028 -0.00024 0.00004 2.10151 A42 2.09360 0.00003 -0.00048 0.00035 -0.00013 2.09347 A43 2.08810 -0.00001 0.00021 -0.00012 0.00009 2.08819 A44 2.10055 0.00001 -0.00041 0.00033 -0.00008 2.10048 A45 2.07804 0.00003 -0.00120 0.00090 -0.00030 2.07774 A46 2.10444 -0.00005 0.00160 -0.00123 0.00037 2.10481 A47 1.62490 0.00013 0.00160 0.00036 0.00187 1.62677 A48 1.89061 -0.00002 0.00150 -0.00019 0.00123 1.89184 D1 -2.61678 -0.00004 -0.00259 -0.00003 -0.00263 -2.61940 D2 -0.53231 -0.00000 -0.00129 -0.00108 -0.00237 -0.53468 D3 1.49312 -0.00001 -0.00160 -0.00077 -0.00239 1.49074 D4 1.54936 -0.00012 -0.00121 -0.00181 -0.00303 1.54633 D5 -2.64936 -0.00008 0.00009 -0.00286 -0.00278 -2.65214 D6 -0.62393 -0.00008 -0.00022 -0.00256 -0.00279 -0.62672 D7 -0.56938 -0.00005 -0.00244 -0.00068 -0.00312 -0.57250 D8 1.51509 -0.00001 -0.00115 -0.00173 -0.00287 1.51222 D9 -2.74266 -0.00002 -0.00146 -0.00142 -0.00288 -2.74554 D10 1.46495 -0.00001 0.00528 -0.00223 0.00309 1.46805 D11 -1.64982 -0.00002 0.00590 -0.00245 0.00348 -1.64634 D12 -2.66023 -0.00003 0.00451 -0.00081 0.00367 -2.65656 D13 0.50818 -0.00004 0.00513 -0.00104 0.00406 0.51224 D14 -0.59012 -0.00000 0.00521 -0.00144 0.00377 -0.58635 D15 2.57829 -0.00001 0.00583 -0.00167 0.00416 2.58244 D16 -0.72998 0.00007 0.00628 0.00223 0.00851 -0.72147 D17 -0.72939 0.00002 0.00758 0.00264 0.01019 -0.71920 D18 -2.86791 0.00004 0.00805 0.00057 0.00863 -2.85928 D19 -2.86732 -0.00001 0.00935 0.00099 0.01031 -2.85701 D20 1.37187 0.00001 0.00741 0.00107 0.00848 1.38035 D21 1.37246 -0.00004 0.00870 0.00148 0.01016 1.38262 D22 2.99749 -0.00006 -0.00024 -0.00167 -0.00192 2.99557 D23 -1.14452 -0.00005 -0.00152 -0.00131 -0.00287 -1.14739 D24 0.95295 -0.00004 -0.00152 -0.00076 -0.00228 0.95066 D25 0.89445 -0.00002 -0.00075 -0.00083 -0.00158 0.89287 D26 3.03562 -0.00002 -0.00202 -0.00047 -0.00252 3.03311 D27 -1.15009 -0.00001 -0.00202 0.00008 -0.00193 -1.15203 D28 -1.12577 -0.00003 -0.00235 0.00006 -0.00229 -1.12805 D29 1.01541 -0.00002 -0.00362 0.00042 -0.00323 1.01218 D30 3.11287 -0.00001 -0.00362 0.00097 -0.00264 3.11023 D31 -1.60747 0.00007 0.00778 0.00168 0.00951 -1.59796 D32 1.48591 -0.00001 0.01003 -0.00075 0.00933 1.49524 D33 2.46903 0.00003 0.00970 0.00115 0.01081 2.47983 D34 -0.72077 -0.00006 0.01195 -0.00127 0.01062 -0.71015 D35 0.45522 0.00003 0.00879 0.00113 0.00993 0.46515 D36 -2.73459 -0.00005 0.01104 -0.00129 0.00975 -2.72484 D37 -3.13988 0.00001 -0.00943 0.00062 -0.00881 3.13449 D38 0.03238 -0.00001 -0.01051 0.00039 -0.01012 0.02225 D39 -1.00371 -0.00006 -0.00870 -0.00061 -0.00932 -1.01303 D40 2.16855 -0.00008 -0.00978 -0.00085 -0.01063 2.15792 D41 1.02109 -0.00002 -0.00863 -0.00036 -0.00901 1.01208 D42 -2.08983 -0.00004 -0.00971 -0.00059 -0.01032 -2.10015 D43 3.07739 -0.00005 0.00404 -0.00377 0.00028 3.07767 D44 -0.01690 0.00003 0.00186 -0.00140 0.00046 -0.01644 D45 3.12671 -0.00000 -0.00220 0.00041 -0.00180 3.12491 D46 -0.04414 0.00002 -0.00123 0.00063 -0.00059 -0.04473 D47 0.41620 -0.00001 0.01542 0.00016 0.01562 0.43182 D48 0.42538 0.00002 0.01697 0.00019 0.01708 0.44246 D49 -2.69154 -0.00003 0.01422 -0.00009 0.01418 -2.67736 D50 -2.68237 -0.00000 0.01577 -0.00006 0.01564 -2.66672 D51 -0.06392 -0.00005 -0.01423 -0.00191 -0.01630 -0.08022 D52 -3.10428 -0.00001 0.00141 -0.00073 0.00067 -3.10361 D53 0.04708 -0.00001 0.00291 -0.00196 0.00094 0.04803 D54 0.01108 -0.00000 0.00082 -0.00053 0.00029 0.01137 D55 -3.12074 0.00000 0.00231 -0.00175 0.00057 -3.12017 D56 3.10525 0.00001 -0.00136 0.00070 -0.00067 3.10458 D57 -0.05489 0.00001 -0.00178 0.00092 -0.00087 -0.05576 D58 -0.00979 0.00000 -0.00072 0.00044 -0.00028 -0.01007 D59 3.11326 -0.00000 -0.00115 0.00066 -0.00048 3.11278 D60 -0.00455 0.00001 0.00027 -0.00042 -0.00015 -0.00470 D61 -3.13541 -0.00000 0.00007 -0.00008 -0.00001 -3.13542 D62 3.12730 0.00000 -0.00122 0.00080 -0.00042 3.12688 D63 -0.00356 -0.00001 -0.00142 0.00113 -0.00029 -0.00385 D64 -0.00338 -0.00001 -0.00145 0.00144 -0.00001 -0.00338 D65 -3.13569 -0.00001 -0.00102 0.00089 -0.00012 -3.13581 D66 3.12745 -0.00000 -0.00125 0.00111 -0.00014 3.12731 D67 -0.00486 -0.00000 -0.00082 0.00056 -0.00026 -0.00512 D68 0.00463 0.00001 0.00155 -0.00153 0.00002 0.00465 D69 -3.13111 -0.00000 0.00070 -0.00061 0.00008 -3.13103 D70 3.13694 0.00001 0.00112 -0.00099 0.00013 3.13707 D71 0.00119 -0.00000 0.00027 -0.00007 0.00020 0.00139 D72 0.00202 -0.00000 -0.00046 0.00059 0.00013 0.00215 D73 -3.12074 -0.00000 -0.00001 0.00034 0.00034 -3.12040 D74 3.13779 0.00001 0.00039 -0.00032 0.00006 3.13785 D75 0.01502 0.00001 0.00084 -0.00057 0.00027 0.01530 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.025403 0.001800 NO RMS Displacement 0.004471 0.001200 NO Predicted change in Energy=-3.039415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223329 -0.960059 0.093056 2 6 0 0.070346 -0.396585 1.509161 3 6 0 1.563236 -0.235574 1.874833 4 6 0 1.659922 0.514959 3.197673 5 8 0 1.759984 1.848138 3.004867 6 1 0 1.758231 2.265212 3.881740 7 8 0 1.602537 0.006222 4.284662 8 6 0 2.349789 -1.531856 1.981797 9 8 0 3.635533 -1.297877 2.293486 10 1 0 4.082860 -2.156655 2.363116 11 8 0 1.922673 -2.643997 1.788730 12 1 0 2.058797 0.371358 1.112000 13 1 0 -0.374000 0.597508 1.581700 14 1 0 -0.430805 -1.027820 2.246396 15 6 0 -1.541440 -0.419066 -0.431389 16 6 0 -1.581958 0.826972 -1.058344 17 6 0 -2.785904 1.359788 -1.505181 18 6 0 -3.968205 0.646210 -1.334112 19 6 0 -3.933828 -0.600567 -0.718677 20 6 0 -2.728145 -1.131923 -0.270599 21 1 0 -2.695029 -2.109813 0.190888 22 1 0 -4.849453 -1.166328 -0.590907 23 1 0 -4.907763 1.055686 -1.685794 24 1 0 -2.799282 2.326305 -1.995313 25 1 0 -0.662773 1.384742 -1.208474 26 8 0 -0.280962 -2.375307 0.074952 27 1 0 0.431397 -2.717703 0.636403 28 1 0 0.569912 -0.610200 -0.585808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552129 0.000000 3 C 2.625152 1.545432 0.000000 4 C 3.919306 2.491733 1.523993 0.000000 5 O 4.505346 3.182891 2.378559 1.350761 0.000000 6 H 5.355658 3.945028 3.212418 1.881754 0.971010 7 O 4.673013 3.195820 2.422249 1.201521 2.248404 8 C 3.242720 2.589998 1.520018 2.478653 3.580350 9 O 4.454978 3.760061 2.366046 2.829658 3.731107 10 H 5.012812 4.464007 3.205851 3.701977 4.673967 11 O 3.211897 2.925771 2.436618 3.468884 4.656687 12 H 2.831788 2.168274 1.093555 2.128322 2.419321 13 H 2.159810 1.091295 2.129046 2.599042 2.853659 14 H 2.164373 1.092302 2.177593 2.766989 3.694045 15 C 1.518266 2.522715 3.871865 4.928611 5.277070 16 C 2.522910 3.289268 4.429986 5.359180 5.359201 17 C 3.808260 4.508799 5.734517 6.526556 6.422158 18 C 4.317523 5.047922 6.455363 7.227040 7.285844 19 C 3.815225 4.586750 6.089107 6.918976 7.230521 20 C 2.536905 3.397031 4.880806 5.830631 6.304978 21 H 2.727784 3.510027 4.947854 5.907264 6.590219 22 H 4.680958 5.404369 6.933163 7.716995 8.105631 23 H 5.401061 6.090846 7.497950 8.202141 8.190796 24 H 4.668726 5.284906 6.369679 7.080436 6.783609 25 H 2.717570 3.331085 4.133681 5.056240 4.882287 26 O 1.416536 2.468950 3.349491 4.676756 5.530583 27 H 1.952742 2.505924 2.995952 4.303426 5.312407 28 H 1.101131 2.164277 2.679886 4.094976 4.511390 6 7 8 9 10 6 H 0.000000 7 O 2.299918 0.000000 8 C 4.286893 2.868319 0.000000 9 O 4.329251 3.130260 1.343516 0.000000 10 H 5.221401 3.810824 1.881306 0.970799 0.000000 11 O 5.339294 3.654562 1.206880 2.236226 2.287756 12 H 3.368750 3.226032 2.112688 2.582315 3.471739 13 H 3.552158 3.400341 3.480416 4.491712 5.297134 14 H 4.279051 3.059126 2.838268 4.075568 4.654145 15 C 6.057743 5.683889 4.712052 5.915936 6.516227 16 C 6.134315 6.273942 5.501379 6.555301 7.259379 17 C 7.105481 7.390050 6.848063 7.920095 8.631860 18 C 7.913175 7.938096 7.460313 8.646142 9.292211 19 C 7.859774 7.486850 6.902441 8.176466 8.728467 20 C 6.993569 6.387534 5.569439 6.862833 7.374030 21 H 7.252223 6.301242 5.384382 6.719834 7.117622 22 H 8.685707 8.171549 7.653855 8.962813 9.460085 23 H 8.769028 8.895602 8.533385 9.714003 10.370348 24 H 7.437365 8.012296 7.564109 8.540219 9.298210 25 H 5.704977 6.099712 5.268767 6.159189 6.915113 26 O 6.339113 5.190463 3.356831 4.628357 4.932185 27 H 6.092794 4.701184 2.626128 3.876638 4.077928 28 H 5.444178 5.016749 3.257301 4.261604 4.840298 11 12 13 14 15 11 O 0.000000 12 H 3.093357 0.000000 13 H 3.978054 2.488024 0.000000 14 H 2.891426 3.072893 1.756910 0.000000 15 C 4.677533 3.996064 2.539462 2.962198 0.000000 16 C 5.695252 4.262989 2.912327 3.960645 1.395466 17 C 7.003630 5.594440 3.990888 5.032046 2.421992 18 C 7.435055 6.510282 4.628460 5.304301 2.799806 19 C 6.690388 6.340944 4.404485 4.609270 2.416402 20 C 5.306346 5.204445 3.458893 3.409380 1.393659 21 H 4.915447 5.440912 3.827678 3.243845 2.139304 22 H 7.328565 7.279306 5.278353 5.252992 3.395113 23 H 8.509690 7.538496 5.607268 6.312390 3.883370 24 H 7.830692 6.089183 4.654649 5.903552 3.400748 25 H 5.647875 3.717323 2.913452 4.220235 2.151661 26 O 2.804502 3.754212 3.334152 2.559950 2.381609 27 H 1.886053 3.523766 3.540179 2.488207 3.211852 28 H 3.406570 2.462273 2.654735 3.032691 2.125602 16 17 18 19 20 16 C 0.000000 17 C 1.390338 0.000000 18 C 2.408920 1.391508 0.000000 19 C 2.772099 2.404019 1.390825 0.000000 20 C 2.402406 2.781393 2.414656 1.391683 0.000000 21 H 3.379972 3.863035 3.397391 2.154009 1.081821 22 H 3.855938 3.387534 2.148078 1.083872 2.145630 23 H 3.392194 2.151136 1.083569 2.151056 3.396932 24 H 2.146576 1.083773 2.150881 3.388742 3.865105 25 H 1.085610 2.143909 3.389262 3.857610 3.388063 26 O 3.637519 4.766811 4.970994 4.137992 2.766607 27 H 4.414803 5.618125 5.878378 5.037230 3.649665 28 H 2.630456 3.998450 4.767917 4.505709 3.353913 21 22 23 24 25 21 H 0.000000 22 H 2.478490 0.000000 23 H 4.294009 2.477806 0.000000 24 H 4.946664 4.286495 2.481122 0.000000 25 H 4.277873 4.941420 4.284397 2.463803 0.000000 26 O 2.431388 4.772432 6.023224 5.721284 3.991357 27 H 3.215983 5.639187 6.938133 6.542570 4.629345 28 H 3.675858 5.447827 5.830101 4.686281 2.426318 26 27 28 26 O 0.000000 27 H 0.969493 0.000000 28 H 2.067896 2.440196 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608231 0.768188 0.428181 2 6 0 0.386777 -0.159160 -0.319540 3 6 0 1.794671 -0.281823 0.305879 4 6 0 2.557477 -1.377710 -0.428774 5 8 0 2.396345 -2.578874 0.167711 6 1 0 2.856398 -3.234948 -0.380721 7 8 0 3.184400 -1.220911 -1.441708 8 6 0 2.624020 0.991958 0.295083 9 8 0 3.825267 0.796660 0.864203 10 1 0 4.314009 1.634050 0.815626 11 8 0 2.276034 2.066761 -0.129492 12 1 0 1.700257 -0.587193 1.351678 13 1 0 -0.031421 -1.166974 -0.338118 14 1 0 0.464374 0.176368 -1.356133 15 6 0 -2.034500 0.286631 0.230717 16 6 0 -2.550265 -0.716311 1.052557 17 6 0 -3.838376 -1.202453 0.858970 18 6 0 -4.631225 -0.684392 -0.160489 19 6 0 -4.126987 0.322089 -0.977272 20 6 0 -2.836896 0.806638 -0.783205 21 1 0 -2.448567 1.602904 -1.404090 22 1 0 -4.742406 0.737180 -1.767042 23 1 0 -5.637543 -1.056878 -0.311155 24 1 0 -4.225950 -1.977601 1.509735 25 1 0 -1.943979 -1.116860 1.859109 26 8 0 -0.525394 2.113705 -0.006901 27 1 0 0.409774 2.339273 -0.127299 28 1 0 -0.386951 0.710018 1.505279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9983854 0.2702168 0.2351005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.7464964759 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.29D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 0.000185 0.000263 Ang= 0.04 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) = -802.804370438 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0038 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 -0.000225222 0.000073123 0.000151489 2 6 -0.000070091 -0.000095054 -0.000238424 3 6 0.000096172 -0.000092945 0.000043126 4 6 0.000064134 -0.000043707 -0.000039519 5 8 -0.000014795 0.000050554 -0.000028599 6 1 -0.000027583 -0.000008656 -0.000008872 7 8 -0.000054669 -0.000014159 0.000068585 8 6 -0.000173154 0.000035910 -0.000161409 9 8 0.000033214 0.000011809 0.000031171 10 1 -0.000006083 0.000028365 -0.000018495 11 8 0.000205302 -0.000262060 0.000229057 12 1 0.000036662 -0.000001048 -0.000029496 13 1 0.000003404 0.000034674 -0.000018810 14 1 0.000004368 0.000033814 0.000041536 15 6 0.000122779 0.000168866 -0.000015610 16 6 -0.000152179 -0.000001691 0.000019477 17 6 0.000126390 -0.000014789 -0.000040203 18 6 -0.000054807 -0.000051960 0.000059848 19 6 -0.000099352 -0.000012867 -0.000071142 20 6 0.000132663 -0.000038856 0.000016636 21 1 -0.000079102 -0.000003577 -0.000003514 22 1 0.000010508 -0.000016188 0.000020958 23 1 0.000006191 0.000024143 -0.000006742 24 1 -0.000019398 -0.000006329 0.000006312 25 1 0.000037106 -0.000000727 0.000024797 26 8 -0.000120553 0.000125555 -0.000141018 27 1 0.000203941 0.000063726 0.000129499 28 1 0.000014154 0.000014076 -0.000020639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262060 RMS 0.000089498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262776 RMS 0.000054835 Search for a local minimum. Step number 31 out of a maximum of 163 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 27 28 29 30 31 DE= -4.58D-06 DEPred=-3.04D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 5.0454D+00 1.6986D-01 Trust test= 1.51D+00 RLast= 5.66D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 ITU= 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00101 0.00231 0.00334 0.00468 Eigenvalues --- 0.01277 0.01375 0.01716 0.01739 0.01765 Eigenvalues --- 0.01765 0.01768 0.01770 0.01779 0.01788 Eigenvalues --- 0.01980 0.02016 0.02186 0.02347 0.03746 Eigenvalues --- 0.03951 0.04554 0.04706 0.05328 0.05444 Eigenvalues --- 0.06156 0.06240 0.06642 0.08737 0.08977 Eigenvalues --- 0.13954 0.14581 0.15859 0.15992 0.16001 Eigenvalues --- 0.16011 0.16031 0.16219 0.16677 0.17289 Eigenvalues --- 0.19361 0.20864 0.21049 0.21969 0.22095 Eigenvalues --- 0.23803 0.24006 0.25025 0.25391 0.26359 Eigenvalues --- 0.26688 0.28166 0.28470 0.28673 0.30062 Eigenvalues --- 0.32239 0.33522 0.34311 0.34805 0.34808 Eigenvalues --- 0.34814 0.34820 0.34825 0.34839 0.34899 Eigenvalues --- 0.34924 0.35491 0.36112 0.38402 0.39176 Eigenvalues --- 0.39998 0.40635 0.41500 0.41801 0.42664 Eigenvalues --- 0.46719 0.74666 0.95102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.81812557D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.68082 -2.00000 0.73297 -0.74776 0.07880 RFO-DIIS coefs: 0.29124 0.22028 -0.36968 0.09178 0.02155 Iteration 1 RMS(Cart)= 0.01543024 RMS(Int)= 0.00014407 Iteration 2 RMS(Cart)= 0.00015957 RMS(Int)= 0.00009323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93310 -0.00022 0.00030 -0.00077 -0.00055 2.93255 R2 2.86911 -0.00001 0.00055 -0.00036 0.00019 2.86929 R3 2.67687 -0.00004 -0.00002 -0.00008 -0.00027 2.67660 R4 2.08084 0.00003 -0.00012 0.00016 0.00004 2.08088 R5 2.92044 0.00007 0.00047 0.00001 0.00045 2.92089 R6 2.06225 0.00003 -0.00001 -0.00002 -0.00003 2.06221 R7 2.06415 0.00001 -0.00005 0.00010 0.00005 2.06420 R8 2.87993 -0.00002 -0.00032 0.00007 -0.00025 2.87968 R9 2.87242 0.00002 0.00003 -0.00011 0.00006 2.87248 R10 2.06652 0.00004 0.00005 0.00008 0.00013 2.06665 R11 2.55257 0.00004 -0.00018 0.00007 -0.00011 2.55246 R12 2.27055 0.00007 0.00009 -0.00000 0.00009 2.27064 R13 1.83494 -0.00001 -0.00018 0.00012 -0.00006 1.83488 R14 2.53888 0.00004 -0.00025 -0.00015 -0.00040 2.53848 R15 2.28067 0.00002 0.00003 -0.00006 0.00012 2.28079 R16 1.83454 -0.00003 -0.00029 0.00024 -0.00006 1.83449 R17 5.29974 0.00019 -0.00132 0.00310 0.00182 5.30157 R18 3.56412 -0.00009 -0.00343 0.00180 -0.00166 3.56246 R19 2.63705 -0.00005 0.00063 -0.00039 0.00024 2.63729 R20 2.63363 0.00005 -0.00055 0.00023 -0.00032 2.63332 R21 2.62736 -0.00005 -0.00034 0.00004 -0.00030 2.62706 R22 2.05151 0.00003 -0.00006 0.00006 0.00000 2.05151 R23 2.62957 0.00007 0.00037 -0.00011 0.00026 2.62983 R24 2.04803 -0.00001 -0.00000 -0.00001 -0.00001 2.04802 R25 2.62828 -0.00002 -0.00041 0.00017 -0.00024 2.62804 R26 2.04765 0.00001 -0.00002 0.00003 0.00000 2.04765 R27 2.62990 0.00005 0.00024 -0.00004 0.00020 2.63010 R28 2.04822 0.00000 0.00005 -0.00005 0.00000 2.04822 R29 2.04435 -0.00000 0.00007 -0.00006 0.00001 2.04436 R30 1.83208 0.00014 -0.00010 -0.00001 -0.00018 1.83189 A1 1.92843 0.00004 -0.00087 -0.00008 -0.00091 1.92752 A2 1.96282 -0.00005 0.00106 0.00046 0.00139 1.96422 A3 1.88687 -0.00001 -0.00072 0.00012 -0.00058 1.88629 A4 1.89258 0.00005 0.00062 -0.00023 0.00042 1.89300 A5 1.87470 -0.00001 0.00005 -0.00004 -0.00002 1.87468 A6 1.91651 -0.00002 -0.00018 -0.00024 -0.00038 1.91613 A7 2.02247 0.00001 0.00066 -0.00012 0.00058 2.02306 A8 1.89052 -0.00006 -0.00149 -0.00041 -0.00193 1.88859 A9 1.89566 0.00008 -0.00006 0.00112 0.00106 1.89672 A10 1.85740 0.00005 0.00082 -0.00049 0.00030 1.85770 A11 1.92166 -0.00008 0.00001 -0.00012 -0.00010 1.92156 A12 1.86999 -0.00000 -0.00001 -0.00002 -0.00002 1.86996 A13 1.89439 -0.00010 -0.00022 -0.00014 -0.00047 1.89392 A14 2.01271 0.00007 -0.00070 0.00005 -0.00034 2.01237 A15 1.90766 0.00000 0.00013 -0.00002 0.00002 1.90768 A16 1.90295 0.00003 0.00045 -0.00018 0.00014 1.90309 A17 1.87908 0.00003 0.00050 -0.00018 0.00038 1.87946 A18 1.86284 -0.00003 -0.00007 0.00046 0.00032 1.86316 A19 1.94644 -0.00006 0.00051 -0.00041 0.00010 1.94654 A20 2.18183 0.00004 -0.00068 0.00058 -0.00010 2.18173 A21 2.15384 0.00002 0.00013 -0.00016 -0.00003 2.15381 A22 1.87015 -0.00001 -0.00010 0.00006 -0.00004 1.87010 A23 1.94230 -0.00008 0.00099 -0.00012 0.00057 1.94287 A24 2.20368 0.00006 -0.00165 0.00000 -0.00101 2.20267 A25 2.13682 0.00002 0.00061 0.00015 0.00046 2.13728 A26 1.87921 0.00001 0.00019 -0.00005 0.00014 1.87935 A27 1.86246 -0.00017 -0.00190 -0.00343 -0.00492 1.85755 A28 1.99717 -0.00026 -0.00350 -0.00449 -0.00763 1.98954 A29 2.09274 0.00012 -0.00104 0.00076 -0.00027 2.09247 A30 2.11430 -0.00010 0.00093 -0.00072 0.00021 2.11451 A31 2.07583 -0.00002 0.00012 -0.00004 0.00008 2.07591 A32 2.10799 0.00001 -0.00009 0.00001 -0.00008 2.10791 A33 2.09015 -0.00004 -0.00002 -0.00011 -0.00013 2.09001 A34 2.08501 0.00002 0.00010 0.00011 0.00021 2.08522 A35 2.09407 0.00002 -0.00012 0.00013 0.00001 2.09407 A36 2.09186 0.00001 0.00016 -0.00001 0.00015 2.09201 A37 2.09721 -0.00003 -0.00004 -0.00011 -0.00015 2.09706 A38 2.08644 -0.00000 0.00011 -0.00007 0.00004 2.08648 A39 2.09791 -0.00002 0.00016 -0.00021 -0.00005 2.09786 A40 2.09880 0.00003 -0.00026 0.00027 0.00001 2.09880 A41 2.10151 -0.00004 0.00006 -0.00011 -0.00006 2.10145 A42 2.09347 0.00005 -0.00010 0.00019 0.00009 2.09356 A43 2.08819 -0.00001 0.00005 -0.00007 -0.00003 2.08816 A44 2.10048 0.00003 -0.00009 0.00009 0.00000 2.10048 A45 2.07774 0.00007 -0.00045 0.00037 -0.00007 2.07767 A46 2.10481 -0.00009 0.00053 -0.00046 0.00007 2.10488 A47 1.62677 0.00013 0.00483 0.00239 0.00726 1.63402 A48 1.89184 -0.00007 0.00163 0.00060 0.00209 1.89393 D1 -2.61940 -0.00006 -0.00830 -0.00399 -0.01227 -2.63167 D2 -0.53468 -0.00003 -0.00793 -0.00500 -0.01293 -0.54762 D3 1.49074 -0.00002 -0.00877 -0.00465 -0.01343 1.47730 D4 1.54633 -0.00011 -0.00921 -0.00395 -0.01312 1.53320 D5 -2.65214 -0.00008 -0.00884 -0.00496 -0.01379 -2.66593 D6 -0.62672 -0.00007 -0.00968 -0.00461 -0.01429 -0.64101 D7 -0.57250 -0.00005 -0.00916 -0.00402 -0.01314 -0.58564 D8 1.51222 -0.00002 -0.00878 -0.00503 -0.01380 1.49842 D9 -2.74554 -0.00001 -0.00963 -0.00468 -0.01430 -2.75985 D10 1.46805 -0.00001 -0.00384 0.00020 -0.00359 1.46446 D11 -1.64634 -0.00003 -0.00470 0.00018 -0.00447 -1.65082 D12 -2.65656 -0.00002 -0.00267 0.00057 -0.00216 -2.65871 D13 0.51224 -0.00004 -0.00353 0.00055 -0.00304 0.50920 D14 -0.58635 -0.00002 -0.00252 0.00013 -0.00239 -0.58874 D15 2.58244 -0.00003 -0.00338 0.00011 -0.00327 2.57917 D16 -0.72147 0.00005 0.01300 0.00695 0.01998 -0.70149 D17 -0.71920 0.00002 0.01484 0.00700 0.02181 -0.69738 D18 -2.85928 0.00000 0.01297 0.00691 0.01991 -2.83936 D19 -2.85701 -0.00003 0.01481 0.00696 0.02175 -2.83525 D20 1.38035 -0.00001 0.01266 0.00723 0.01990 1.40025 D21 1.38262 -0.00004 0.01450 0.00728 0.02174 1.40436 D22 2.99557 -0.00006 -0.00808 -0.00289 -0.01100 2.98457 D23 -1.14739 -0.00006 -0.00815 -0.00320 -0.01141 -1.15880 D24 0.95066 -0.00004 -0.00862 -0.00258 -0.01120 0.93947 D25 0.89287 -0.00003 -0.00719 -0.00193 -0.00912 0.88375 D26 3.03311 -0.00003 -0.00726 -0.00224 -0.00954 3.02357 D27 -1.15203 -0.00001 -0.00774 -0.00162 -0.00933 -1.16135 D28 -1.12805 -0.00002 -0.00764 -0.00157 -0.00921 -1.13726 D29 1.01218 -0.00001 -0.00771 -0.00188 -0.00962 1.00256 D30 3.11023 0.00000 -0.00818 -0.00127 -0.00941 3.10082 D31 -1.59796 0.00006 -0.00141 0.00382 0.00253 -1.59544 D32 1.49524 -0.00001 -0.00236 0.00405 0.00181 1.49704 D33 2.47983 0.00002 -0.00069 0.00398 0.00317 2.48300 D34 -0.71015 -0.00004 -0.00164 0.00421 0.00245 -0.70770 D35 0.46515 0.00002 -0.00112 0.00362 0.00251 0.46766 D36 -2.72484 -0.00004 -0.00206 0.00385 0.00179 -2.72305 D37 3.13449 0.00000 0.00403 -0.00326 0.00080 3.13529 D38 0.02225 -0.00001 0.00467 -0.00425 0.00043 0.02269 D39 -1.01303 -0.00006 0.00361 -0.00355 0.00006 -1.01297 D40 2.15792 -0.00007 0.00425 -0.00454 -0.00031 2.15761 D41 1.01208 -0.00003 0.00438 -0.00360 0.00075 1.01283 D42 -2.10015 -0.00004 0.00501 -0.00459 0.00038 -2.09977 D43 3.07767 -0.00005 0.00063 -0.00068 -0.00005 3.07762 D44 -0.01644 0.00001 0.00159 -0.00093 0.00066 -0.01578 D45 3.12491 0.00001 0.00098 -0.00075 0.00022 3.12513 D46 -0.04473 0.00002 0.00034 0.00020 0.00055 -0.04418 D47 0.43182 -0.00003 0.00302 0.00824 0.01133 0.44315 D48 0.44246 -0.00002 0.00398 0.00971 0.01363 0.45609 D49 -2.67736 -0.00004 0.00371 0.00715 0.01093 -2.66643 D50 -2.66672 -0.00003 0.00466 0.00862 0.01322 -2.65350 D51 -0.08022 -0.00003 -0.01337 -0.01084 -0.02449 -0.10472 D52 -3.10361 -0.00002 -0.00074 0.00020 -0.00055 -3.10416 D53 0.04803 -0.00002 0.00007 -0.00050 -0.00044 0.04759 D54 0.01137 -0.00001 0.00011 0.00021 0.00032 0.01169 D55 -3.12017 -0.00001 0.00092 -0.00049 0.00043 -3.11974 D56 3.10458 0.00002 0.00055 0.00002 0.00056 3.10514 D57 -0.05576 0.00002 0.00059 -0.00011 0.00048 -0.05528 D58 -0.01007 0.00000 -0.00030 -0.00001 -0.00031 -0.01038 D59 3.11278 -0.00000 -0.00025 -0.00014 -0.00039 3.11239 D60 -0.00470 0.00001 0.00006 0.00023 0.00029 -0.00440 D61 -3.13542 -0.00000 -0.00005 -0.00015 -0.00021 -3.13563 D62 3.12688 0.00001 -0.00075 0.00093 0.00018 3.12705 D63 -0.00385 -0.00000 -0.00086 0.00054 -0.00032 -0.00417 D64 -0.00338 -0.00001 -0.00004 -0.00086 -0.00091 -0.00429 D65 -3.13581 -0.00001 -0.00082 0.00049 -0.00034 -3.13615 D66 3.12731 -0.00000 0.00007 -0.00048 -0.00040 3.12690 D67 -0.00512 0.00000 -0.00071 0.00087 0.00017 -0.00496 D68 0.00465 0.00001 -0.00015 0.00106 0.00091 0.00557 D69 -3.13103 -0.00000 -0.00039 0.00076 0.00037 -3.13066 D70 3.13707 0.00001 0.00064 -0.00029 0.00034 3.13742 D71 0.00139 -0.00000 0.00039 -0.00059 -0.00020 0.00119 D72 0.00215 -0.00001 0.00032 -0.00062 -0.00030 0.00185 D73 -3.12040 -0.00000 0.00028 -0.00051 -0.00022 -3.12063 D74 3.13785 0.00001 0.00057 -0.00033 0.00024 3.13809 D75 0.01530 0.00001 0.00053 -0.00021 0.00032 0.01562 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.053365 0.001800 NO RMS Displacement 0.015427 0.001200 NO Predicted change in Energy=-3.914196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217857 -0.951581 0.084852 2 6 0 0.074732 -0.392834 1.502737 3 6 0 1.567407 -0.240497 1.873956 4 6 0 1.663326 0.520462 3.190731 5 8 0 1.771452 1.851380 2.987332 6 1 0 1.768697 2.275638 3.860714 7 8 0 1.598394 0.021111 4.281694 8 6 0 2.342606 -1.542315 1.995960 9 8 0 3.628527 -1.317138 2.312452 10 1 0 4.068010 -2.179126 2.391356 11 8 0 1.906068 -2.652081 1.810028 12 1 0 2.071328 0.355846 1.108154 13 1 0 -0.364443 0.603634 1.573892 14 1 0 -0.432619 -1.021503 2.237962 15 6 0 -1.540083 -0.415031 -0.434053 16 6 0 -1.589008 0.835839 -1.050987 17 6 0 -2.796503 1.364186 -1.493040 18 6 0 -3.974153 0.641523 -1.326970 19 6 0 -3.931229 -0.610121 -0.722330 20 6 0 -2.721771 -1.137091 -0.278940 21 1 0 -2.681846 -2.118572 0.174329 22 1 0 -4.843004 -1.183007 -0.598843 23 1 0 -4.916565 1.047769 -1.674747 24 1 0 -2.816670 2.334573 -1.975216 25 1 0 -0.673465 1.400663 -1.196948 26 8 0 -0.266745 -2.366885 0.058401 27 1 0 0.435621 -2.709918 0.631758 28 1 0 0.572134 -0.593153 -0.593370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551839 0.000000 3 C 2.625585 1.545668 0.000000 4 C 3.918193 2.491398 1.523862 0.000000 5 O 4.498703 3.181097 2.378485 1.350705 0.000000 6 H 5.349623 3.943389 3.212267 1.881654 0.970978 7 O 4.675294 3.196169 2.422107 1.201569 2.248378 8 C 3.249194 2.589947 1.520049 2.478699 3.581368 9 O 4.459876 3.760244 2.366358 2.830223 3.734126 10 H 5.019509 4.463939 3.206088 3.702605 4.677001 11 O 3.221643 2.924452 2.436086 3.468471 4.656750 12 H 2.827875 2.168551 1.093624 2.128542 2.420301 13 H 2.158106 1.091277 2.129469 2.594789 2.848987 14 H 2.164923 1.092330 2.177745 2.770994 3.697694 15 C 1.518365 2.521760 3.874772 4.927071 5.273400 16 C 2.522907 3.286210 4.435848 5.354373 5.350891 17 C 3.808141 4.506194 5.740677 6.522243 6.416954 18 C 4.317521 5.046841 6.460091 7.225333 7.286215 19 C 3.815399 4.587576 6.091988 6.920210 7.234717 20 C 2.536996 3.398341 4.882201 5.832253 6.307816 21 H 2.727841 3.513056 4.946923 5.911320 6.595860 22 H 4.681131 5.406028 6.935159 7.719780 8.112902 23 H 5.401060 6.089728 7.502987 8.200359 8.192090 24 H 4.668674 5.281582 6.377087 7.074487 6.775781 25 H 2.717286 3.326369 4.140696 5.048472 4.867130 26 O 1.416395 2.469735 3.343932 4.676905 5.525092 27 H 1.953942 2.501545 2.986978 4.300111 5.304584 28 H 1.101154 2.163608 2.683772 4.092708 4.498392 6 7 8 9 10 6 H 0.000000 7 O 2.299808 0.000000 8 C 4.287592 2.867531 0.000000 9 O 4.331757 3.128940 1.343304 0.000000 10 H 5.224057 3.809649 1.881193 0.970770 0.000000 11 O 5.339157 3.653732 1.206945 2.236373 2.288148 12 H 3.369536 3.225999 2.113009 2.583424 3.472669 13 H 3.546186 3.394739 3.480136 4.492064 5.297040 14 H 4.283720 3.064131 2.834022 4.072573 4.649654 15 C 6.052499 5.681419 4.717096 5.922129 6.522704 16 C 6.121439 6.265844 5.513355 6.570442 7.276097 17 C 7.094680 7.380144 6.857937 7.934247 8.646683 18 C 7.909660 7.930656 7.464077 8.653467 9.298301 19 C 7.862636 7.484346 6.900658 8.176777 8.726089 20 C 6.996268 6.387851 5.566623 6.861051 7.370037 21 H 7.259879 6.306278 5.375456 6.710788 7.104888 22 H 8.692783 8.170750 7.648208 8.958821 9.451969 23 H 8.765941 8.886951 8.536872 9.721581 10.376349 24 H 7.422071 7.999613 7.577507 8.559185 9.318757 25 H 5.684161 6.089337 5.287008 6.181380 6.940633 26 O 6.336689 5.197834 3.353023 4.621240 4.926260 27 H 6.087612 4.704529 2.619338 3.867714 4.070893 28 H 5.431445 5.019639 3.277210 4.278959 4.862617 11 12 13 14 15 11 O 0.000000 12 H 3.093147 0.000000 13 H 3.976262 2.492246 0.000000 14 H 2.882944 3.072996 1.756903 0.000000 15 C 4.681479 4.001867 2.540010 2.955325 0.000000 16 C 5.706711 4.276721 2.905765 3.950208 1.395592 17 C 7.011050 5.610591 3.987409 5.019944 2.421912 18 C 7.434083 6.523747 4.631031 5.293095 2.799697 19 C 6.682550 6.349365 4.412233 4.601395 2.416349 20 C 5.298668 5.208328 3.467003 3.404170 1.393491 21 H 4.899909 5.439433 3.839211 3.243634 2.139113 22 H 7.315109 7.286281 5.288703 5.246432 3.395031 23 H 8.507695 7.553406 5.610056 6.300552 3.883264 24 H 7.842132 6.108604 4.648197 5.890485 3.400761 25 H 5.667506 3.733500 2.899708 4.209929 2.151692 26 O 2.805468 3.739228 3.336201 2.566720 2.381939 27 H 1.885173 3.507335 3.536573 2.486861 3.210276 28 H 3.434368 2.458325 2.646979 3.034707 2.125692 16 17 18 19 20 16 C 0.000000 17 C 1.390181 0.000000 18 C 2.408909 1.391647 0.000000 19 C 2.772150 2.404055 1.390699 0.000000 20 C 2.402429 2.781368 2.414601 1.391790 0.000000 21 H 3.379976 3.863012 3.397364 2.154154 1.081828 22 H 3.855991 3.387617 2.148018 1.083874 2.145711 23 H 3.392142 2.151232 1.083570 2.150950 3.396912 24 H 2.146521 1.083767 2.150908 3.388684 3.865075 25 H 1.085610 2.143896 3.389357 3.857660 3.387993 26 O 3.638209 4.767340 4.971383 4.138140 2.766468 27 H 4.416238 5.617804 5.874937 5.031112 3.643115 28 H 2.630963 3.998536 4.767737 4.505240 3.353288 21 22 23 24 25 21 H 0.000000 22 H 2.478644 0.000000 23 H 4.294038 2.477770 0.000000 24 H 4.946637 4.286467 2.481069 0.000000 25 H 4.277734 4.941471 4.284475 2.463984 0.000000 26 O 2.430599 4.772387 6.023661 5.722012 3.991960 27 H 3.205860 5.631139 6.934413 6.543745 4.633694 28 H 3.674867 5.447171 5.829907 4.686691 2.427164 26 27 28 26 O 0.000000 27 H 0.969396 0.000000 28 H 2.067522 2.449545 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609047 0.761432 0.443849 2 6 0 0.386318 -0.159092 -0.311191 3 6 0 1.797766 -0.278909 0.307315 4 6 0 2.555076 -1.379998 -0.424969 5 8 0 2.393712 -2.577884 0.177887 6 1 0 2.850063 -3.237550 -0.369272 7 8 0 3.177695 -1.229582 -1.441575 8 6 0 2.627809 0.994274 0.283194 9 8 0 3.832495 0.802586 0.845737 10 1 0 4.321007 1.639546 0.788754 11 8 0 2.276817 2.066073 -0.146650 12 1 0 1.708911 -0.577437 1.355647 13 1 0 -0.029288 -1.167955 -0.329950 14 1 0 0.458070 0.178850 -1.347449 15 6 0 -2.035247 0.283888 0.235676 16 6 0 -2.553494 -0.730888 1.041485 17 6 0 -3.841511 -1.212819 0.838116 18 6 0 -4.631835 -0.678975 -0.175332 19 6 0 -4.125442 0.339596 -0.975408 20 6 0 -2.835199 0.820003 -0.771536 21 1 0 -2.444978 1.625384 -1.379352 22 1 0 -4.738923 0.767141 -1.760028 23 1 0 -5.638071 -1.048479 -0.333705 24 1 0 -4.231138 -1.997411 1.476205 25 1 0 -1.949034 -1.143844 1.843136 26 8 0 -0.522921 2.112211 0.026532 27 1 0 0.411194 2.334020 -0.107481 28 1 0 -0.391353 0.689432 1.520867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9988058 0.2703442 0.2348866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.7320962599 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.30D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001300 -0.000079 0.000308 Ang= -0.15 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) = -802.804380357 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0038 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 -0.000156797 0.000112712 0.000264590 2 6 -0.000080387 -0.000121529 -0.000300139 3 6 0.000102776 -0.000082046 -0.000075467 4 6 0.000015638 -0.000115033 0.000063001 5 8 0.000028061 0.000067370 -0.000064617 6 1 -0.000037284 0.000008757 0.000015107 7 8 -0.000019903 0.000018659 0.000027736 8 6 -0.000363878 0.000000039 -0.000169926 9 8 0.000065611 0.000054368 0.000033298 10 1 0.000004382 -0.000003006 -0.000011266 11 8 0.000291421 -0.000236474 0.000201358 12 1 0.000018049 0.000006428 0.000010612 13 1 0.000017608 0.000051732 0.000019648 14 1 0.000008618 0.000032946 0.000037523 15 6 0.000178293 0.000242540 -0.000117349 16 6 -0.000117896 -0.000090012 0.000045466 17 6 0.000004833 0.000016446 -0.000005281 18 6 -0.000006141 -0.000009787 -0.000036247 19 6 -0.000069517 -0.000038377 0.000024314 20 6 0.000053560 -0.000067000 0.000010166 21 1 -0.000078753 0.000005863 -0.000009221 22 1 0.000011024 -0.000015234 0.000015718 23 1 0.000008496 0.000025708 -0.000010676 24 1 -0.000010425 -0.000001876 0.000002789 25 1 0.000034031 0.000012847 0.000019361 26 8 -0.000181108 0.000045548 -0.000154370 27 1 0.000253685 0.000060963 0.000180512 28 1 0.000026003 0.000017447 -0.000016642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363878 RMS 0.000106019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287392 RMS 0.000058757 Search for a local minimum. Step number 32 out of a maximum of 163 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 27 28 29 30 31 32 DE= -9.92D-06 DEPred=-3.91D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.0454D+00 2.4411D-01 Trust test= 2.53D+00 RLast= 8.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00072 0.00152 0.00327 0.00462 Eigenvalues --- 0.01217 0.01376 0.01715 0.01739 0.01765 Eigenvalues --- 0.01766 0.01767 0.01771 0.01778 0.01813 Eigenvalues --- 0.01981 0.01998 0.02178 0.02354 0.03744 Eigenvalues --- 0.03960 0.04537 0.04706 0.05258 0.05459 Eigenvalues --- 0.06055 0.06236 0.06611 0.08864 0.08998 Eigenvalues --- 0.12584 0.14453 0.15787 0.15993 0.16002 Eigenvalues --- 0.16007 0.16022 0.16178 0.16675 0.17159 Eigenvalues --- 0.19214 0.20970 0.21011 0.21941 0.22074 Eigenvalues --- 0.23484 0.23885 0.25097 0.25396 0.26398 Eigenvalues --- 0.26800 0.27628 0.28472 0.28779 0.29942 Eigenvalues --- 0.31541 0.33670 0.34394 0.34806 0.34807 Eigenvalues --- 0.34814 0.34822 0.34825 0.34842 0.34908 Eigenvalues --- 0.34959 0.35840 0.36259 0.38418 0.39174 Eigenvalues --- 0.39997 0.40923 0.41537 0.41824 0.42544 Eigenvalues --- 0.46882 0.74694 0.95048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.45133483D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84944 -1.64974 -0.69057 1.00506 -0.88085 RFO-DIIS coefs: 0.69068 -0.39164 -0.04099 0.18163 -0.07301 Iteration 1 RMS(Cart)= 0.02712525 RMS(Int)= 0.00026464 Iteration 2 RMS(Cart)= 0.00038685 RMS(Int)= 0.00005638 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93255 -0.00025 -0.00174 -0.00071 -0.00247 2.93008 R2 2.86929 0.00004 0.00039 0.00028 0.00067 2.86996 R3 2.67660 0.00006 0.00007 -0.00001 0.00003 2.67663 R4 2.08088 0.00003 0.00017 0.00011 0.00028 2.08116 R5 2.92089 0.00003 0.00125 -0.00020 0.00104 2.92193 R6 2.06221 0.00004 -0.00001 0.00013 0.00012 2.06233 R7 2.06420 0.00000 0.00010 0.00001 0.00011 2.06432 R8 2.87968 0.00002 -0.00042 0.00030 -0.00012 2.87956 R9 2.87248 -0.00001 0.00002 -0.00016 -0.00013 2.87235 R10 2.06665 0.00000 0.00036 -0.00028 0.00009 2.06674 R11 2.55246 0.00008 0.00001 0.00030 0.00031 2.55278 R12 2.27064 0.00002 0.00024 -0.00023 0.00001 2.27065 R13 1.83488 0.00002 -0.00011 0.00017 0.00006 1.83494 R14 2.53848 0.00008 -0.00059 0.00034 -0.00025 2.53823 R15 2.28079 -0.00005 0.00001 0.00004 0.00008 2.28087 R16 1.83449 0.00000 0.00005 -0.00008 -0.00003 1.83446 R17 5.30157 0.00018 0.00151 0.00065 0.00202 5.30359 R18 3.56246 -0.00012 -0.00477 -0.00061 -0.00523 3.55723 R19 2.63729 -0.00008 0.00024 -0.00005 0.00019 2.63748 R20 2.63332 0.00011 -0.00029 0.00007 -0.00022 2.63310 R21 2.62706 0.00002 -0.00057 0.00020 -0.00038 2.62668 R22 2.05151 0.00003 0.00010 0.00006 0.00015 2.05166 R23 2.62983 0.00001 0.00051 -0.00018 0.00033 2.63016 R24 2.04802 -0.00000 -0.00004 0.00004 -0.00001 2.04802 R25 2.62804 0.00003 -0.00039 0.00015 -0.00024 2.62780 R26 2.04765 0.00001 0.00004 -0.00002 0.00002 2.04767 R27 2.63010 0.00003 0.00051 -0.00008 0.00043 2.63054 R28 2.04822 0.00000 -0.00002 0.00001 -0.00001 2.04822 R29 2.04436 -0.00001 -0.00007 -0.00003 -0.00011 2.04425 R30 1.83189 0.00019 -0.00040 0.00085 0.00060 1.83249 A1 1.92752 0.00005 -0.00072 0.00035 -0.00029 1.92723 A2 1.96422 -0.00005 0.00214 -0.00053 0.00142 1.96564 A3 1.88629 -0.00001 -0.00140 0.00016 -0.00121 1.88509 A4 1.89300 0.00005 0.00127 0.00002 0.00136 1.89437 A5 1.87468 -0.00002 -0.00033 -0.00010 -0.00047 1.87421 A6 1.91613 -0.00002 -0.00109 0.00012 -0.00093 1.91520 A7 2.02306 -0.00002 0.00135 -0.00049 0.00070 2.02376 A8 1.88859 -0.00001 -0.00281 0.00062 -0.00210 1.88649 A9 1.89672 0.00008 0.00189 0.00017 0.00208 1.89880 A10 1.85770 0.00003 -0.00013 -0.00027 -0.00034 1.85736 A11 1.92156 -0.00006 -0.00041 0.00003 -0.00034 1.92122 A12 1.86996 -0.00001 -0.00012 -0.00004 -0.00018 1.86978 A13 1.89392 -0.00006 -0.00182 0.00019 -0.00159 1.89234 A14 2.01237 0.00007 0.00059 0.00041 0.00087 2.01325 A15 1.90768 -0.00001 0.00002 -0.00001 0.00003 1.90772 A16 1.90309 -0.00001 0.00061 -0.00044 0.00025 1.90334 A17 1.87946 0.00001 0.00048 -0.00036 0.00009 1.87955 A18 1.86316 -0.00001 0.00018 0.00015 0.00034 1.86350 A19 1.94654 -0.00008 -0.00049 0.00013 -0.00036 1.94618 A20 2.18173 0.00007 0.00050 -0.00015 0.00035 2.18208 A21 2.15381 0.00001 -0.00009 0.00004 -0.00005 2.15377 A22 1.87010 -0.00000 -0.00013 0.00012 -0.00001 1.87010 A23 1.94287 -0.00012 0.00059 -0.00074 -0.00009 1.94278 A24 2.20267 0.00013 -0.00100 0.00081 -0.00031 2.20236 A25 2.13728 -0.00002 0.00041 -0.00007 0.00040 2.13768 A26 1.87935 -0.00000 0.00049 -0.00040 0.00008 1.87944 A27 1.85755 -0.00021 -0.00762 -0.00139 -0.00917 1.84837 A28 1.98954 -0.00029 -0.01240 -0.00162 -0.01407 1.97547 A29 2.09247 0.00014 0.00057 -0.00061 -0.00004 2.09243 A30 2.11451 -0.00009 -0.00039 0.00066 0.00026 2.11477 A31 2.07591 -0.00004 -0.00015 -0.00004 -0.00019 2.07572 A32 2.10791 0.00004 0.00007 0.00010 0.00017 2.10808 A33 2.09001 -0.00003 -0.00049 0.00019 -0.00030 2.08971 A34 2.08522 -0.00000 0.00042 -0.00029 0.00013 2.08535 A35 2.09407 0.00002 0.00010 -0.00006 0.00004 2.09411 A36 2.09201 0.00000 0.00039 -0.00015 0.00024 2.09225 A37 2.09706 -0.00002 -0.00049 0.00021 -0.00028 2.09678 A38 2.08648 -0.00001 -0.00002 -0.00005 -0.00007 2.08641 A39 2.09786 -0.00003 -0.00035 0.00002 -0.00034 2.09753 A40 2.09880 0.00003 0.00038 0.00003 0.00041 2.09922 A41 2.10145 -0.00003 -0.00019 0.00013 -0.00006 2.10139 A42 2.09356 0.00004 0.00046 -0.00009 0.00037 2.09393 A43 2.08816 -0.00001 -0.00026 -0.00005 -0.00031 2.08785 A44 2.10048 0.00003 0.00020 -0.00008 0.00013 2.10060 A45 2.07767 0.00007 0.00050 -0.00013 0.00037 2.07804 A46 2.10488 -0.00009 -0.00070 0.00021 -0.00049 2.10439 A47 1.63402 0.00011 0.01198 0.00072 0.01240 1.64643 A48 1.89393 -0.00008 0.00261 0.00005 0.00261 1.89654 D1 -2.63167 -0.00004 -0.01989 -0.00021 -0.02013 -2.65180 D2 -0.54762 -0.00002 -0.02126 -0.00042 -0.02168 -0.56929 D3 1.47730 -0.00000 -0.02189 -0.00004 -0.02191 1.45539 D4 1.53320 -0.00010 -0.02248 -0.00012 -0.02266 1.51054 D5 -2.66593 -0.00009 -0.02384 -0.00032 -0.02420 -2.69013 D6 -0.64101 -0.00006 -0.02448 0.00006 -0.02444 -0.66545 D7 -0.58564 -0.00004 -0.02151 -0.00005 -0.02156 -0.60720 D8 1.49842 -0.00003 -0.02288 -0.00025 -0.02311 1.47531 D9 -2.75985 -0.00000 -0.02351 0.00013 -0.02334 -2.78319 D10 1.46446 -0.00002 -0.01638 0.00035 -0.01597 1.44849 D11 -1.65082 -0.00002 -0.01756 0.00002 -0.01749 -1.66830 D12 -2.65871 -0.00002 -0.01332 -0.00008 -0.01346 -2.67217 D13 0.50920 -0.00002 -0.01451 -0.00041 -0.01498 0.49422 D14 -0.58874 -0.00002 -0.01411 0.00002 -0.01409 -0.60282 D15 2.57917 -0.00003 -0.01530 -0.00031 -0.01561 2.56357 D16 -0.70149 0.00002 0.03023 -0.00033 0.03003 -0.67146 D17 -0.69738 0.00002 0.03396 -0.00024 0.03371 -0.66367 D18 -2.83936 -0.00005 0.02884 -0.00044 0.02849 -2.81087 D19 -2.83525 -0.00004 0.03257 -0.00034 0.03217 -2.80308 D20 1.40025 -0.00004 0.02912 -0.00039 0.02880 1.42905 D21 1.40436 -0.00004 0.03285 -0.00029 0.03247 1.43684 D22 2.98457 -0.00004 -0.01530 -0.00016 -0.01541 2.96916 D23 -1.15880 -0.00005 -0.01551 -0.00030 -0.01570 -1.17450 D24 0.93947 -0.00002 -0.01485 0.00017 -0.01465 0.92482 D25 0.88375 -0.00003 -0.01247 -0.00045 -0.01291 0.87084 D26 3.02357 -0.00005 -0.01268 -0.00059 -0.01321 3.01037 D27 -1.16135 -0.00001 -0.01203 -0.00012 -0.01215 -1.17350 D28 -1.13726 -0.00001 -0.01206 -0.00027 -0.01234 -1.14961 D29 1.00256 -0.00002 -0.01227 -0.00041 -0.01264 0.98992 D30 3.10082 0.00001 -0.01161 0.00006 -0.01158 3.08924 D31 -1.59544 0.00004 0.00566 -0.00026 0.00537 -1.59007 D32 1.49704 0.00000 0.00365 0.00038 0.00399 1.50103 D33 2.48300 0.00000 0.00575 -0.00060 0.00518 2.48818 D34 -0.70770 -0.00003 0.00373 0.00003 0.00380 -0.70390 D35 0.46766 0.00001 0.00496 -0.00036 0.00460 0.47226 D36 -2.72305 -0.00003 0.00295 0.00027 0.00322 -2.71982 D37 3.13529 -0.00001 0.00162 -0.00012 0.00145 3.13675 D38 0.02269 -0.00001 0.00146 -0.00016 0.00129 0.02398 D39 -1.01297 -0.00005 0.00012 0.00008 0.00018 -1.01279 D40 2.15761 -0.00005 -0.00003 0.00003 0.00002 2.15763 D41 1.01283 -0.00004 0.00108 -0.00048 0.00060 1.01343 D42 -2.09977 -0.00004 0.00093 -0.00053 0.00043 -2.09934 D43 3.07762 -0.00005 -0.00153 -0.00054 -0.00207 3.07555 D44 -0.01578 -0.00002 0.00043 -0.00115 -0.00073 -0.01651 D45 3.12513 0.00001 0.00116 -0.00034 0.00084 3.12597 D46 -0.04418 0.00001 0.00129 -0.00028 0.00099 -0.04319 D47 0.44315 -0.00003 0.01505 -0.00002 0.01504 0.45820 D48 0.45609 -0.00004 0.01770 -0.00015 0.01739 0.47348 D49 -2.66643 -0.00003 0.01488 -0.00006 0.01487 -2.65156 D50 -2.65350 -0.00005 0.01753 -0.00019 0.01722 -2.63628 D51 -0.10472 -0.00000 -0.03553 0.00028 -0.03542 -0.14014 D52 -3.10416 -0.00001 -0.00169 -0.00025 -0.00194 -3.10610 D53 0.04759 -0.00001 -0.00188 -0.00011 -0.00198 0.04561 D54 0.01169 -0.00001 -0.00053 0.00008 -0.00045 0.01125 D55 -3.11974 -0.00001 -0.00072 0.00023 -0.00049 -3.12023 D56 3.10514 0.00001 0.00160 0.00009 0.00169 3.10683 D57 -0.05528 0.00001 0.00160 0.00038 0.00199 -0.05329 D58 -0.01038 0.00001 0.00041 -0.00023 0.00018 -0.01020 D59 3.11239 0.00001 0.00042 0.00006 0.00048 3.11286 D60 -0.00440 0.00000 0.00029 -0.00016 0.00013 -0.00428 D61 -3.13563 0.00000 -0.00019 0.00021 0.00002 -3.13561 D62 3.12705 0.00000 0.00047 -0.00030 0.00017 3.12722 D63 -0.00417 0.00000 -0.00001 0.00007 0.00005 -0.00411 D64 -0.00429 0.00001 0.00007 0.00038 0.00045 -0.00384 D65 -3.13615 -0.00000 -0.00031 0.00031 -0.00001 -3.13615 D66 3.12690 0.00001 0.00056 0.00001 0.00057 3.12747 D67 -0.00496 -0.00000 0.00017 -0.00006 0.00011 -0.00484 D68 0.00557 -0.00001 -0.00019 -0.00052 -0.00071 0.00485 D69 -3.13066 -0.00001 -0.00048 -0.00007 -0.00055 -3.13121 D70 3.13742 -0.00000 0.00020 -0.00046 -0.00026 3.13716 D71 0.00119 0.00000 -0.00010 -0.00000 -0.00010 0.00109 D72 0.00185 0.00001 -0.00006 0.00045 0.00040 0.00225 D73 -3.12063 0.00001 -0.00008 0.00017 0.00009 -3.12054 D74 3.13809 0.00000 0.00024 0.00000 0.00024 3.13833 D75 0.01562 0.00000 0.00022 -0.00029 -0.00007 0.01555 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.081177 0.001800 NO RMS Displacement 0.027112 0.001200 NO Predicted change in Energy=-6.607619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211604 -0.939044 0.075650 2 6 0 0.081879 -0.384377 1.493523 3 6 0 1.575068 -0.249091 1.871511 4 6 0 1.672552 0.529883 3.177516 5 8 0 1.794567 1.856684 2.954884 6 1 0 1.790190 2.294052 3.821805 7 8 0 1.596604 0.047621 4.275440 8 6 0 2.330652 -1.559811 2.017955 9 8 0 3.617246 -1.348232 2.340480 10 1 0 4.044116 -2.215034 2.434313 11 8 0 1.879224 -2.665753 1.844978 12 1 0 2.092285 0.328861 1.100426 13 1 0 -0.345292 0.617652 1.560485 14 1 0 -0.436244 -1.004804 2.228325 15 6 0 -1.539553 -0.409023 -0.436344 16 6 0 -1.602357 0.852177 -1.030809 17 6 0 -2.814674 1.373062 -1.467862 18 6 0 -3.983835 0.632680 -1.319332 19 6 0 -3.927270 -0.628671 -0.736684 20 6 0 -2.712527 -1.148355 -0.298451 21 1 0 -2.662280 -2.137126 0.137482 22 1 0 -4.831994 -1.215251 -0.626357 23 1 0 -4.929880 1.033554 -1.663487 24 1 0 -2.845676 2.351668 -1.932525 25 1 0 -0.693404 1.431044 -1.162885 26 8 0 -0.248229 -2.354563 0.041160 27 1 0 0.439315 -2.697288 0.632908 28 1 0 0.573463 -0.570743 -0.603241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550533 0.000000 3 C 2.625518 1.546218 0.000000 4 C 3.915273 2.490370 1.523796 0.000000 5 O 4.486737 3.176669 2.378270 1.350871 0.000000 6 H 5.337955 3.938680 3.212087 1.881817 0.971011 7 O 4.677751 3.196885 2.422267 1.201575 2.248503 8 C 3.258982 2.591072 1.519980 2.478811 3.582968 9 O 4.467324 3.761007 2.366122 2.830156 3.737799 10 H 5.030168 4.464942 3.205912 3.702869 4.680849 11 O 3.237839 2.925517 2.435871 3.468496 4.657413 12 H 2.822349 2.169093 1.093670 2.128588 2.421135 13 H 2.155438 1.091339 2.129733 2.587312 2.838757 14 H 2.165363 1.092389 2.178025 2.775473 3.700340 15 C 1.518720 2.520722 3.879773 4.925358 5.267847 16 C 2.523276 3.276885 4.442104 5.342182 5.332343 17 C 3.808444 4.499824 5.749142 6.513500 6.406222 18 C 4.318104 5.047434 6.469962 7.226820 7.290887 19 C 3.816071 4.594212 6.101023 6.929734 7.248730 20 C 2.537396 3.406397 4.888853 5.841896 6.318888 21 H 2.728560 3.527235 4.952439 5.928365 6.614511 22 H 4.681572 5.415754 6.944296 7.734602 8.134702 23 H 5.401655 6.090564 7.513704 8.202506 8.199090 24 H 4.669035 5.272032 6.385735 7.060156 6.757487 25 H 2.717245 3.309580 4.144440 5.024830 4.829823 26 O 1.416412 2.469811 3.332808 4.673988 5.513384 27 H 1.955927 2.493587 2.969467 4.290750 5.288378 28 H 1.101302 2.161667 2.689065 4.088215 4.477025 6 7 8 9 10 6 H 0.000000 7 O 2.299937 0.000000 8 C 4.289316 2.866863 0.000000 9 O 4.335746 3.126575 1.343173 0.000000 10 H 5.228496 3.807844 1.881124 0.970756 0.000000 11 O 5.339985 3.653686 1.206986 2.236538 2.288497 12 H 3.370332 3.225757 2.113235 2.583772 3.472794 13 H 3.533293 3.386277 3.480130 4.491637 5.296658 14 H 4.287031 3.070952 2.829841 4.069558 4.645504 15 C 6.043644 5.678460 4.725080 5.931732 6.532970 16 C 6.093952 6.247955 5.530029 6.591787 7.300515 17 C 7.073441 7.362179 6.872194 7.954779 8.668587 18 C 7.907642 7.923703 7.471095 8.665718 9.308454 19 C 7.874736 7.489455 6.900482 8.179635 8.724378 20 C 7.007220 6.396831 5.564952 6.860753 7.366005 21 H 7.282449 6.327236 5.366456 6.701344 7.089235 22 H 8.715197 8.182257 7.642945 8.955974 9.442065 23 H 8.765650 8.879071 8.543646 9.734374 10.386428 24 H 7.389647 7.973789 7.596074 8.585872 9.348436 25 H 5.635615 6.060806 5.311109 6.211252 6.976949 26 O 6.329143 5.206057 3.345143 4.608848 4.916389 27 H 6.075146 4.705516 2.605641 3.851623 4.058598 28 H 5.410037 5.023019 3.307059 4.305183 4.896515 11 12 13 14 15 11 O 0.000000 12 H 3.093131 0.000000 13 H 3.976199 2.497366 0.000000 14 H 2.875256 3.073154 1.756886 0.000000 15 C 4.688848 4.012030 2.543158 2.944946 0.000000 16 C 5.724281 4.297256 2.889641 3.928124 1.395693 17 C 7.022793 5.636019 3.979872 4.997297 2.421940 18 C 7.434244 6.547272 4.640320 5.277559 2.799880 19 C 6.673084 6.366073 4.434059 4.595652 2.416535 20 C 5.289703 5.217781 3.489732 3.403920 1.393375 21 H 4.880600 5.441897 3.870682 3.257149 2.139190 22 H 7.297390 7.301486 5.317172 5.245581 3.395037 23 H 8.506356 7.579355 5.620091 6.284415 3.883456 24 H 7.859308 6.137915 4.632478 5.863782 3.400872 25 H 5.696437 3.754657 2.863483 4.183275 2.151668 26 O 2.806538 3.714945 3.339436 2.576992 2.383411 27 H 1.882404 3.479721 3.530558 2.485248 3.208641 28 H 3.476759 2.453282 2.634028 3.037380 2.125757 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.408913 1.391821 0.000000 19 C 2.772118 2.404044 1.390570 0.000000 20 C 2.402281 2.781277 2.414644 1.392020 0.000000 21 H 3.379981 3.862871 3.397152 2.154020 1.081772 22 H 3.855955 3.387783 2.148124 1.083870 2.145726 23 H 3.391989 2.151193 1.083579 2.151089 3.397161 24 H 2.146487 1.083763 2.150891 3.388555 3.864982 25 H 1.085692 2.143866 3.389513 3.857715 3.387831 26 O 3.642246 4.770636 4.972857 4.137521 2.764604 27 H 4.419851 5.618668 5.870621 5.022153 3.633281 28 H 2.634712 4.000678 4.767597 4.503083 3.350263 21 22 23 24 25 21 H 0.000000 22 H 2.478096 0.000000 23 H 4.294032 2.478375 0.000000 24 H 4.946497 4.286543 2.480668 0.000000 25 H 4.277764 4.941525 4.284429 2.464177 0.000000 26 O 2.425737 4.770169 6.025198 5.726322 3.997339 27 H 3.190474 5.618620 6.929709 6.547104 4.642311 28 H 3.670457 5.443793 5.829638 4.690202 2.434195 26 27 28 26 O 0.000000 27 H 0.969714 0.000000 28 H 2.066988 2.463382 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610195 0.748468 0.466395 2 6 0 0.385792 -0.160973 -0.298511 3 6 0 1.803100 -0.273614 0.309223 4 6 0 2.553073 -1.381663 -0.419970 5 8 0 2.391544 -2.574964 0.192234 6 1 0 2.841193 -3.240118 -0.353887 7 8 0 3.169225 -1.240501 -1.441836 8 6 0 2.632926 0.999111 0.265626 9 8 0 3.842793 0.812232 0.818267 10 1 0 4.330639 1.648704 0.749803 11 8 0 2.277611 2.066884 -0.170753 12 1 0 1.723560 -0.562595 1.361020 13 1 0 -0.023666 -1.172438 -0.315921 14 1 0 0.448052 0.178836 -1.334835 15 6 0 -2.036715 0.277784 0.242773 16 6 0 -2.555148 -0.762253 1.015759 17 6 0 -3.843758 -1.235953 0.798639 18 6 0 -4.634999 -0.668654 -0.195984 19 6 0 -4.128400 0.374377 -0.963531 20 6 0 -2.837261 0.846795 -0.745583 21 1 0 -2.447266 1.670849 -1.327881 22 1 0 -4.741954 0.827719 -1.733470 23 1 0 -5.641793 -1.032076 -0.364604 24 1 0 -4.233558 -2.040507 1.411249 25 1 0 -1.949853 -1.201678 1.802684 26 8 0 -0.517766 2.106897 0.076074 27 1 0 0.414970 2.322687 -0.078145 28 1 0 -0.398049 0.655690 1.543081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0001205 0.2704943 0.2344084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6853452751 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.003008 -0.000229 0.000333 Ang= -0.35 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) = -802.804390522 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0038 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 0.000015462 0.000042136 0.000137952 2 6 -0.000000673 -0.000015371 -0.000110152 3 6 -0.000013746 0.000013261 -0.000124838 4 6 -0.000009379 -0.000053166 0.000134434 5 8 0.000036021 0.000008698 -0.000013729 6 1 -0.000011595 -0.000014162 -0.000015234 7 8 0.000017256 0.000033696 -0.000029794 8 6 -0.000381565 0.000044844 -0.000146187 9 8 0.000063923 0.000025953 0.000023295 10 1 0.000013482 -0.000019505 0.000007385 11 8 0.000275401 -0.000202605 0.000143457 12 1 -0.000000930 0.000005529 0.000018138 13 1 0.000006384 0.000012464 0.000037865 14 1 0.000003242 0.000010905 0.000005499 15 6 0.000074311 0.000119363 -0.000083041 16 6 0.000036478 -0.000099627 0.000046892 17 6 -0.000103485 0.000002058 -0.000022923 18 6 0.000039608 0.000062738 -0.000018759 19 6 0.000039749 -0.000067260 0.000025416 20 6 -0.000089888 -0.000031082 -0.000003576 21 1 -0.000005773 0.000007976 0.000001943 22 1 -0.000003354 0.000002826 -0.000001198 23 1 -0.000002392 -0.000002776 0.000001851 24 1 0.000014559 0.000001721 0.000003510 25 1 -0.000002590 0.000017991 -0.000003720 26 8 -0.000021330 -0.000042030 -0.000004900 27 1 0.000010374 0.000144107 -0.000000655 28 1 0.000000449 -0.000008685 -0.000008929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381565 RMS 0.000076090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259130 RMS 0.000039372 Search for a local minimum. Step number 33 out of a maximum of 163 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 27 28 29 30 31 32 33 DE= -1.02D-05 DEPred=-6.61D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D+00 3.8367D-01 Trust test= 1.54D+00 RLast= 1.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00061 0.00136 0.00326 0.00452 Eigenvalues --- 0.01193 0.01377 0.01725 0.01733 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01777 0.01799 Eigenvalues --- 0.01973 0.01985 0.02174 0.02353 0.03753 Eigenvalues --- 0.03955 0.04513 0.04708 0.05189 0.05483 Eigenvalues --- 0.05971 0.06230 0.06618 0.08598 0.08947 Eigenvalues --- 0.11696 0.14465 0.15772 0.15993 0.15996 Eigenvalues --- 0.16004 0.16018 0.16171 0.16674 0.17110 Eigenvalues --- 0.19145 0.20886 0.21343 0.21881 0.22075 Eigenvalues --- 0.22794 0.23900 0.25004 0.25395 0.26403 Eigenvalues --- 0.26644 0.27433 0.28304 0.28773 0.29920 Eigenvalues --- 0.31313 0.33612 0.34288 0.34806 0.34808 Eigenvalues --- 0.34814 0.34824 0.34826 0.34842 0.34914 Eigenvalues --- 0.34916 0.35461 0.36172 0.38347 0.39176 Eigenvalues --- 0.40000 0.41089 0.41617 0.41836 0.42473 Eigenvalues --- 0.46848 0.74671 0.95093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.67706634D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10614 0.57770 -1.26520 0.38509 0.76254 RFO-DIIS coefs: -0.66001 0.09374 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00831971 RMS(Int)= 0.00004354 Iteration 2 RMS(Cart)= 0.00004513 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93008 -0.00008 -0.00080 -0.00022 -0.00101 2.92908 R2 2.86996 0.00003 0.00003 0.00019 0.00021 2.87017 R3 2.67663 0.00002 -0.00000 0.00009 0.00009 2.67672 R4 2.08116 0.00000 0.00015 -0.00008 0.00007 2.08123 R5 2.92193 -0.00004 0.00044 -0.00026 0.00019 2.92212 R6 2.06233 0.00001 0.00000 0.00006 0.00006 2.06239 R7 2.06432 -0.00000 0.00003 -0.00000 0.00002 2.06434 R8 2.87956 0.00005 0.00009 0.00007 0.00016 2.87972 R9 2.87235 -0.00000 0.00010 -0.00004 0.00005 2.87240 R10 2.06674 -0.00001 0.00011 -0.00013 -0.00002 2.06671 R11 2.55278 0.00000 0.00012 -0.00006 0.00006 2.55284 R12 2.27065 -0.00004 0.00014 -0.00017 -0.00002 2.27062 R13 1.83494 -0.00002 0.00003 -0.00004 -0.00001 1.83493 R14 2.53823 0.00008 -0.00012 0.00026 0.00014 2.53837 R15 2.28087 -0.00004 0.00001 -0.00006 -0.00005 2.28082 R16 1.83446 0.00002 0.00007 -0.00001 0.00006 1.83452 R17 5.30359 0.00005 0.00226 0.00002 0.00220 5.30578 R18 3.55723 -0.00003 0.00025 -0.00057 -0.00026 3.55697 R19 2.63748 -0.00006 -0.00022 0.00012 -0.00010 2.63738 R20 2.63310 0.00008 0.00021 -0.00010 0.00010 2.63320 R21 2.62668 0.00006 0.00002 0.00006 0.00008 2.62677 R22 2.05166 0.00001 0.00008 -0.00003 0.00004 2.05170 R23 2.63016 -0.00004 0.00003 -0.00008 -0.00005 2.63011 R24 2.04802 -0.00000 -0.00001 0.00001 0.00000 2.04802 R25 2.62780 0.00004 0.00011 -0.00004 0.00007 2.62787 R26 2.04767 0.00000 0.00002 -0.00001 0.00000 2.04767 R27 2.63054 -0.00004 0.00005 -0.00009 -0.00004 2.63050 R28 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R29 2.04425 -0.00001 0.00001 -0.00003 -0.00002 2.04423 R30 1.83249 -0.00004 -0.00015 -0.00004 -0.00012 1.83238 A1 1.92723 0.00004 -0.00029 0.00045 0.00020 1.92743 A2 1.96564 -0.00002 0.00091 -0.00048 0.00036 1.96599 A3 1.88509 0.00001 -0.00052 0.00025 -0.00027 1.88482 A4 1.89437 -0.00000 0.00031 -0.00003 0.00032 1.89468 A5 1.87421 -0.00002 -0.00006 -0.00014 -0.00022 1.87400 A6 1.91520 -0.00001 -0.00040 -0.00004 -0.00043 1.91477 A7 2.02376 -0.00005 0.00027 -0.00028 -0.00010 2.02366 A8 1.88649 0.00004 -0.00076 0.00040 -0.00033 1.88616 A9 1.89880 0.00002 0.00081 -0.00009 0.00074 1.89955 A10 1.85736 0.00001 -0.00014 0.00007 -0.00005 1.85732 A11 1.92122 -0.00000 -0.00002 -0.00012 -0.00013 1.92109 A12 1.86978 -0.00002 -0.00024 0.00006 -0.00019 1.86959 A13 1.89234 0.00005 -0.00003 -0.00014 -0.00013 1.89220 A14 2.01325 0.00001 0.00029 0.00028 0.00051 2.01376 A15 1.90772 -0.00001 0.00001 0.00005 0.00006 1.90778 A16 1.90334 -0.00006 -0.00017 -0.00027 -0.00040 1.90294 A17 1.87955 -0.00001 -0.00014 0.00004 -0.00012 1.87943 A18 1.86350 0.00002 0.00000 0.00003 0.00004 1.86354 A19 1.94618 -0.00005 -0.00024 0.00002 -0.00022 1.94595 A20 2.18208 0.00005 0.00031 -0.00012 0.00019 2.18227 A21 2.15377 0.00001 -0.00006 0.00009 0.00003 2.15380 A22 1.87010 -0.00001 -0.00002 -0.00008 -0.00009 1.87000 A23 1.94278 -0.00007 0.00009 -0.00051 -0.00037 1.94240 A24 2.20236 0.00015 0.00003 0.00070 0.00063 2.20298 A25 2.13768 -0.00008 -0.00011 -0.00018 -0.00024 2.13744 A26 1.87944 0.00001 0.00009 -0.00007 0.00002 1.87945 A27 1.84837 -0.00017 -0.00306 -0.00100 -0.00416 1.84421 A28 1.97547 -0.00026 -0.00468 -0.00142 -0.00619 1.96928 A29 2.09243 0.00005 0.00044 -0.00026 0.00017 2.09261 A30 2.11477 -0.00003 -0.00039 0.00029 -0.00011 2.11466 A31 2.07572 -0.00001 -0.00004 -0.00002 -0.00006 2.07567 A32 2.10808 0.00001 -0.00000 0.00004 0.00004 2.10812 A33 2.08971 0.00001 -0.00012 0.00015 0.00004 2.08975 A34 2.08535 -0.00002 0.00012 -0.00019 -0.00007 2.08528 A35 2.09411 0.00000 0.00010 -0.00009 0.00001 2.09412 A36 2.09225 -0.00002 -0.00001 -0.00004 -0.00005 2.09220 A37 2.09678 0.00001 -0.00009 0.00013 0.00004 2.09682 A38 2.08641 0.00000 -0.00003 0.00001 -0.00001 2.08639 A39 2.09753 0.00000 -0.00013 0.00009 -0.00004 2.09749 A40 2.09922 -0.00000 0.00016 -0.00011 0.00006 2.09927 A41 2.10139 -0.00000 -0.00013 0.00010 -0.00002 2.10137 A42 2.09393 -0.00000 0.00016 -0.00011 0.00005 2.09398 A43 2.08785 0.00001 -0.00003 0.00000 -0.00003 2.08783 A44 2.10060 0.00001 0.00009 -0.00005 0.00005 2.10065 A45 2.07804 0.00000 0.00022 -0.00015 0.00007 2.07810 A46 2.10439 -0.00001 -0.00032 0.00020 -0.00011 2.10428 A47 1.64643 0.00007 0.00384 0.00069 0.00432 1.65075 A48 1.89654 -0.00011 0.00077 -0.00028 0.00051 1.89705 D1 -2.65180 -0.00002 -0.00662 -0.00034 -0.00697 -2.65877 D2 -0.56929 -0.00001 -0.00719 -0.00014 -0.00733 -0.57662 D3 1.45539 -0.00000 -0.00745 0.00010 -0.00734 1.44805 D4 1.51054 -0.00004 -0.00744 -0.00030 -0.00777 1.50278 D5 -2.69013 -0.00003 -0.00801 -0.00010 -0.00813 -2.69826 D6 -0.66545 -0.00001 -0.00827 0.00014 -0.00814 -0.67359 D7 -0.60720 -0.00002 -0.00716 -0.00011 -0.00728 -0.61448 D8 1.47531 -0.00001 -0.00773 0.00009 -0.00764 1.46767 D9 -2.78319 0.00001 -0.00800 0.00033 -0.00765 -2.79084 D10 1.44849 0.00001 -0.00223 0.00030 -0.00191 1.44658 D11 -1.66830 0.00000 -0.00266 0.00032 -0.00231 -1.67062 D12 -2.67217 0.00001 -0.00107 -0.00003 -0.00112 -2.67329 D13 0.49422 0.00000 -0.00150 -0.00000 -0.00152 0.49270 D14 -0.60282 -0.00002 -0.00141 -0.00016 -0.00158 -0.60440 D15 2.56357 -0.00002 -0.00184 -0.00014 -0.00198 2.56159 D16 -0.67146 -0.00002 0.01015 -0.00021 0.01001 -0.66145 D17 -0.66367 0.00001 0.01030 0.00031 0.01060 -0.65307 D18 -2.81087 -0.00005 0.00970 -0.00045 0.00929 -2.80158 D19 -2.80308 -0.00003 0.00985 0.00007 0.00989 -2.79320 D20 1.42905 -0.00003 0.00982 -0.00025 0.00961 1.43866 D21 1.43684 -0.00000 0.00997 0.00027 0.01020 1.44704 D22 2.96916 0.00002 -0.00549 0.00031 -0.00515 2.96401 D23 -1.17450 -0.00001 -0.00552 0.00005 -0.00542 -1.17992 D24 0.92482 0.00001 -0.00530 0.00032 -0.00497 0.91985 D25 0.87084 -0.00000 -0.00458 -0.00007 -0.00465 0.86619 D26 3.01037 -0.00004 -0.00461 -0.00033 -0.00491 3.00545 D27 -1.17350 -0.00002 -0.00440 -0.00006 -0.00447 -1.17797 D28 -1.14961 0.00001 -0.00420 -0.00012 -0.00433 -1.15394 D29 0.98992 -0.00002 -0.00423 -0.00038 -0.00460 0.98532 D30 3.08924 -0.00000 -0.00402 -0.00011 -0.00415 3.08509 D31 -1.59007 -0.00002 -0.00229 -0.00007 -0.00239 -1.59245 D32 1.50103 -0.00000 -0.00214 -0.00022 -0.00238 1.49865 D33 2.48818 -0.00002 -0.00253 -0.00015 -0.00267 2.48552 D34 -0.70390 -0.00000 -0.00238 -0.00030 -0.00266 -0.70656 D35 0.47226 -0.00001 -0.00238 -0.00007 -0.00245 0.46981 D36 -2.71982 0.00001 -0.00223 -0.00022 -0.00244 -2.72227 D37 3.13675 -0.00001 0.00105 -0.00004 0.00096 3.13771 D38 0.02398 -0.00001 0.00079 -0.00027 0.00050 0.02448 D39 -1.01279 0.00001 0.00109 -0.00023 0.00084 -1.01195 D40 2.15763 0.00001 0.00083 -0.00046 0.00037 2.15800 D41 1.01343 -0.00002 0.00084 -0.00031 0.00052 1.01396 D42 -2.09934 -0.00002 0.00059 -0.00054 0.00006 -2.09928 D43 3.07555 -0.00000 0.00013 -0.00013 0.00000 3.07556 D44 -0.01651 -0.00002 -0.00003 0.00002 -0.00001 -0.01652 D45 3.12597 -0.00001 0.00002 -0.00016 -0.00013 3.12584 D46 -0.04319 0.00000 0.00026 0.00008 0.00033 -0.04286 D47 0.45820 0.00000 0.00486 0.00003 0.00488 0.46307 D48 0.47348 -0.00003 0.00629 -0.00037 0.00583 0.47931 D49 -2.65156 -0.00000 0.00458 -0.00022 0.00436 -2.64720 D50 -2.63628 -0.00003 0.00600 -0.00062 0.00531 -2.63097 D51 -0.14014 0.00002 -0.01200 0.00033 -0.01174 -0.15188 D52 -3.10610 -0.00000 -0.00058 0.00017 -0.00041 -3.10652 D53 0.04561 -0.00000 -0.00062 0.00009 -0.00053 0.04508 D54 0.01125 -0.00000 -0.00018 0.00015 -0.00002 0.01122 D55 -3.12023 -0.00000 -0.00021 0.00007 -0.00014 -3.12036 D56 3.10683 0.00001 0.00057 -0.00005 0.00052 3.10735 D57 -0.05329 0.00001 0.00047 0.00004 0.00051 -0.05279 D58 -0.01020 0.00000 0.00014 -0.00003 0.00012 -0.01008 D59 3.11286 0.00000 0.00004 0.00006 0.00011 3.11297 D60 -0.00428 -0.00000 0.00009 -0.00010 -0.00001 -0.00428 D61 -3.13561 -0.00000 -0.00004 -0.00008 -0.00012 -3.13573 D62 3.12722 0.00000 0.00012 -0.00001 0.00011 3.12733 D63 -0.00411 0.00000 -0.00001 0.00001 -0.00000 -0.00411 D64 -0.00384 -0.00000 0.00003 -0.00009 -0.00006 -0.00390 D65 -3.13615 -0.00000 -0.00017 0.00017 0.00001 -3.13615 D66 3.12747 0.00000 0.00016 -0.00011 0.00005 3.12752 D67 -0.00484 0.00000 -0.00004 0.00016 0.00012 -0.00473 D68 0.00485 0.00000 -0.00006 0.00022 0.00016 0.00501 D69 -3.13121 -0.00000 -0.00020 0.00016 -0.00003 -3.13125 D70 3.13716 0.00000 0.00014 -0.00004 0.00009 3.13725 D71 0.00109 -0.00000 -0.00000 -0.00010 -0.00010 0.00099 D72 0.00225 -0.00000 -0.00003 -0.00016 -0.00019 0.00206 D73 -3.12054 -0.00000 0.00007 -0.00025 -0.00018 -3.12072 D74 3.13833 -0.00000 0.00011 -0.00010 0.00000 3.13833 D75 0.01555 -0.00000 0.00020 -0.00019 0.00001 0.01556 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.027488 0.001800 NO RMS Displacement 0.008320 0.001200 NO Predicted change in Energy=-1.308445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209362 -0.933541 0.072271 2 6 0 0.083534 -0.381654 1.490768 3 6 0 1.576675 -0.251931 1.871294 4 6 0 1.674999 0.531672 3.174563 5 8 0 1.806627 1.856703 2.946732 6 1 0 1.802285 2.297685 3.811813 7 8 0 1.592186 0.054563 4.274226 8 6 0 2.326342 -1.565263 2.024855 9 8 0 3.612868 -1.357348 2.350327 10 1 0 4.036138 -2.225428 2.448859 11 8 0 1.871342 -2.670246 1.855334 12 1 0 2.098180 0.320746 1.099178 13 1 0 -0.340134 0.621900 1.557686 14 1 0 -0.437951 -1.000448 2.224587 15 6 0 -1.539356 -0.406332 -0.437645 16 6 0 -1.607051 0.856931 -1.027048 17 6 0 -2.821334 1.374747 -1.462424 18 6 0 -3.987564 0.629139 -1.317270 19 6 0 -3.926131 -0.634373 -0.739730 20 6 0 -2.709481 -1.150880 -0.303095 21 1 0 -2.655537 -2.141145 0.128960 22 1 0 -4.828516 -1.225026 -0.632012 23 1 0 -4.935066 1.027660 -1.660150 24 1 0 -2.856050 2.355131 -1.923059 25 1 0 -0.700410 1.440059 -1.156434 26 8 0 -0.240895 -2.349124 0.033655 27 1 0 0.441975 -2.691586 0.630841 28 1 0 0.574028 -0.560843 -0.606218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550001 0.000000 3 C 2.625073 1.546317 0.000000 4 C 3.914317 2.490399 1.523880 0.000000 5 O 4.484663 3.177912 2.378189 1.350904 0.000000 6 H 5.335890 3.939570 3.212017 1.881779 0.971004 7 O 4.677430 3.195927 2.422449 1.201562 2.248540 8 C 3.262124 2.591596 1.520008 2.478551 3.581873 9 O 4.469742 3.761252 2.365904 2.828975 3.734746 10 H 5.034026 4.465481 3.205813 3.701787 4.677862 11 O 3.244193 2.926913 2.436254 3.468601 4.657103 12 H 2.820022 2.169218 1.093658 2.128566 2.420253 13 H 2.154752 1.091372 2.129809 2.585186 2.839502 14 H 2.165454 1.092402 2.178030 2.777482 3.704449 15 C 1.518831 2.520548 3.881326 4.925441 5.269814 16 C 2.523455 3.275907 4.445905 5.341458 5.333261 17 C 3.808658 4.499393 5.753454 6.513787 6.410223 18 C 4.318286 5.047833 6.473328 7.228463 7.298032 19 C 3.816178 4.595259 6.102834 6.932099 7.256720 20 C 2.537465 3.407431 4.889500 5.843693 6.324727 21 H 2.728607 3.528859 4.951412 5.930699 6.620691 22 H 4.681619 5.417168 6.945497 7.737680 8.144298 23 H 5.401839 6.091043 7.517395 8.204475 8.207381 24 H 4.669225 5.271182 6.390848 7.059827 6.760463 25 H 2.717502 3.307700 4.149106 5.022476 4.826469 26 O 1.416461 2.469691 3.328468 4.672787 5.510658 27 H 1.956263 2.490731 2.962800 4.287220 5.283234 28 H 1.101341 2.161028 2.690500 4.086566 4.470714 6 7 8 9 10 6 H 0.000000 7 O 2.299905 0.000000 8 C 4.288383 2.867489 0.000000 9 O 4.332831 3.126986 1.343246 0.000000 10 H 5.225543 3.808311 1.881223 0.970788 0.000000 11 O 5.339749 3.654252 1.206959 2.236433 2.288336 12 H 3.369604 3.226114 2.113283 2.583728 3.472798 13 H 3.532605 3.381614 3.480233 4.491317 5.296530 14 H 4.291343 3.071730 2.828468 4.068455 4.644174 15 C 6.044515 5.676329 4.727648 5.934866 6.536602 16 C 6.092119 6.243590 5.536490 6.599792 7.309477 17 C 7.074407 7.357390 6.877742 7.962434 8.676654 18 C 7.912893 7.920136 7.473326 8.669715 9.311932 19 C 7.882148 7.487737 6.899486 8.179710 8.723319 20 C 7.012923 6.396037 5.563325 6.859692 7.364190 21 H 7.289636 6.328311 5.361453 6.696396 7.082906 22 H 8.724941 8.181316 7.639810 8.953704 9.437937 23 H 8.771957 8.875176 8.545792 9.738551 10.389854 24 H 7.388649 7.967795 7.603467 8.596001 9.359351 25 H 5.628719 6.055382 5.321070 6.223120 6.990624 26 O 6.327867 5.207719 3.342159 4.604572 4.913403 27 H 6.071396 4.705164 2.600522 3.845957 4.054689 28 H 5.403591 5.023356 3.316928 4.313945 4.908212 11 12 13 14 15 11 O 0.000000 12 H 3.093422 0.000000 13 H 3.977115 2.499260 0.000000 14 H 2.873571 3.073119 1.756797 0.000000 15 C 4.692113 4.015238 2.544945 2.941691 0.000000 16 C 5.731345 4.305470 2.888108 3.922981 1.395640 17 C 7.027851 5.645736 3.980477 4.991603 2.421958 18 C 7.434926 6.555197 4.644262 5.272575 2.799939 19 C 6.670070 6.370727 4.440239 4.592231 2.416599 20 C 5.286892 5.219737 3.495577 3.401713 1.393430 21 H 4.873700 5.440593 3.877728 3.257381 2.139270 22 H 7.291340 7.305172 5.324612 5.242866 3.395086 23 H 8.506487 7.588160 5.624279 6.279207 3.883516 24 H 7.866314 6.149556 4.631362 5.857480 3.400855 25 H 5.707824 3.764672 2.857557 4.178068 2.151661 26 O 2.807700 3.706051 3.340584 2.580298 2.383813 27 H 1.882266 3.469365 3.528445 2.484802 3.207760 28 H 3.491682 2.451247 2.630030 3.038225 2.125720 16 17 18 19 20 16 C 0.000000 17 C 1.390024 0.000000 18 C 2.408933 1.391796 0.000000 19 C 2.772124 2.404044 1.390607 0.000000 20 C 2.402241 2.781249 2.414645 1.392001 0.000000 21 H 3.379961 3.862834 3.397108 2.153925 1.081761 22 H 3.855961 3.387800 2.148187 1.083869 2.145691 23 H 3.391998 2.151146 1.083581 2.151157 3.397185 24 H 2.146495 1.083763 2.150896 3.388580 3.864955 25 H 1.085715 2.143878 3.389519 3.857743 3.387848 26 O 3.642837 4.771177 4.973185 4.137567 2.764617 27 H 4.420303 5.618363 5.868830 5.019058 3.630109 28 H 2.635202 4.001010 4.767575 4.502740 3.349845 21 22 23 24 25 21 H 0.000000 22 H 2.477940 0.000000 23 H 4.294007 2.478511 0.000000 24 H 4.946462 4.286602 2.480647 0.000000 25 H 4.277824 4.941554 4.284404 2.464114 0.000000 26 O 2.425455 4.770007 6.025520 5.726934 3.998170 27 H 3.185821 5.614594 6.927771 6.547422 4.644339 28 H 3.669869 5.443279 5.829600 4.690673 2.435269 26 27 28 26 O 0.000000 27 H 0.969652 0.000000 28 H 2.066757 2.467351 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610885 0.743137 0.473926 2 6 0 0.385319 -0.161951 -0.294772 3 6 0 1.804461 -0.271781 0.309440 4 6 0 2.553107 -1.381554 -0.418668 5 8 0 2.396322 -2.572513 0.199374 6 1 0 2.844619 -3.239195 -0.345982 7 8 0 3.164390 -1.243725 -1.443893 8 6 0 2.633978 1.000957 0.259798 9 8 0 3.845709 0.815129 0.808875 10 1 0 4.333564 1.651321 0.736697 11 8 0 2.277862 2.067742 -0.178267 12 1 0 1.728089 -0.557865 1.362251 13 1 0 -0.021584 -1.174477 -0.312483 14 1 0 0.444376 0.179048 -1.330907 15 6 0 -2.037600 0.275149 0.245196 16 6 0 -2.557598 -0.770683 1.009166 17 6 0 -3.846545 -1.241355 0.787242 18 6 0 -4.636537 -0.665131 -0.203199 19 6 0 -4.128409 0.383786 -0.961728 20 6 0 -2.836947 0.853043 -0.739045 21 1 0 -2.445800 1.681424 -1.314368 22 1 0 -4.740932 0.844068 -1.728363 23 1 0 -5.643556 -1.026218 -0.375470 24 1 0 -4.237458 -2.050632 1.392883 25 1 0 -1.953285 -1.217291 1.792827 26 8 0 -0.516433 2.104234 0.093328 27 1 0 0.415652 2.318151 -0.066922 28 1 0 -0.400551 0.643020 1.550350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0006617 0.2704313 0.2342516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6352254548 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000778 -0.000050 0.000035 Ang= -0.09 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) = -802.804392281 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0038 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 0.000026354 0.000033603 0.000009767 2 6 0.000034073 0.000006710 0.000004661 3 6 -0.000031601 0.000011722 -0.000099146 4 6 -0.000005201 -0.000022462 0.000092146 5 8 0.000023530 -0.000005698 0.000013311 6 1 -0.000007917 0.000000526 -0.000008732 7 8 0.000014968 0.000025228 -0.000050606 8 6 -0.000239622 0.000045757 -0.000076579 9 8 0.000065766 0.000013936 0.000018897 10 1 -0.000006810 0.000008575 0.000002566 11 8 0.000148791 -0.000164066 0.000063626 12 1 -0.000000401 0.000000673 0.000013098 13 1 -0.000005378 0.000003421 0.000013353 14 1 -0.000000788 0.000000215 -0.000002820 15 6 0.000024321 0.000046173 -0.000035934 16 6 0.000039438 -0.000050092 0.000029963 17 6 -0.000067512 -0.000000633 -0.000003856 18 6 0.000035397 0.000035863 -0.000024011 19 6 0.000034599 -0.000028806 0.000030463 20 6 -0.000070783 -0.000015099 -0.000011489 21 1 0.000011632 0.000004290 0.000000118 22 1 -0.000005438 0.000006226 -0.000005021 23 1 -0.000004648 -0.000008397 0.000003928 24 1 0.000011318 -0.000000165 0.000002161 25 1 -0.000007118 0.000007461 -0.000007688 26 8 -0.000032488 -0.000003635 -0.000012642 27 1 0.000021330 0.000054443 0.000037068 28 1 -0.000005810 -0.000005772 0.000003398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239622 RMS 0.000046686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148089 RMS 0.000024198 Search for a local minimum. Step number 34 out of a maximum of 163 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 27 28 29 30 31 32 33 34 DE= -1.76D-06 DEPred=-1.31D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D+00 1.2376D-01 Trust test= 1.34D+00 RLast= 4.13D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00052 0.00063 0.00142 0.00321 0.00450 Eigenvalues --- 0.01179 0.01377 0.01721 0.01730 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01777 0.01808 Eigenvalues --- 0.01972 0.01984 0.02194 0.02360 0.03732 Eigenvalues --- 0.03950 0.04500 0.04710 0.05061 0.05493 Eigenvalues --- 0.05761 0.06226 0.06633 0.07804 0.08933 Eigenvalues --- 0.10666 0.14398 0.15377 0.15818 0.15994 Eigenvalues --- 0.16003 0.16013 0.16037 0.16214 0.16676 Eigenvalues --- 0.19107 0.20175 0.20930 0.21899 0.22073 Eigenvalues --- 0.22665 0.23891 0.24945 0.25424 0.26199 Eigenvalues --- 0.26489 0.27511 0.28196 0.28695 0.29922 Eigenvalues --- 0.31425 0.33632 0.34192 0.34806 0.34808 Eigenvalues --- 0.34813 0.34822 0.34827 0.34842 0.34849 Eigenvalues --- 0.34918 0.35305 0.36090 0.38323 0.39156 Eigenvalues --- 0.40038 0.40480 0.41536 0.41803 0.42485 Eigenvalues --- 0.46782 0.74715 0.95201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.41852933D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87257 -0.86678 -0.28860 0.42983 -0.16763 RFO-DIIS coefs: 0.02061 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00325274 RMS(Int)= 0.00001669 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 -0.00001 -0.00073 0.00014 -0.00058 2.92849 R2 2.87017 0.00001 0.00016 -0.00010 0.00006 2.87023 R3 2.67672 0.00002 0.00019 -0.00006 0.00014 2.67686 R4 2.08123 -0.00001 0.00005 -0.00005 -0.00000 2.08123 R5 2.92212 -0.00005 0.00006 -0.00019 -0.00012 2.92199 R6 2.06239 0.00001 0.00006 -0.00002 0.00004 2.06244 R7 2.06434 -0.00000 0.00001 0.00001 0.00002 2.06436 R8 2.87972 0.00004 0.00018 0.00009 0.00027 2.87999 R9 2.87240 -0.00000 0.00000 0.00008 0.00008 2.87247 R10 2.06671 -0.00001 -0.00006 -0.00000 -0.00006 2.06665 R11 2.55284 -0.00000 0.00008 -0.00004 0.00004 2.55288 R12 2.27062 -0.00006 -0.00004 -0.00003 -0.00007 2.27055 R13 1.83493 -0.00001 -0.00001 0.00003 0.00002 1.83496 R14 2.53837 0.00007 0.00022 0.00008 0.00030 2.53867 R15 2.28082 0.00002 -0.00009 0.00012 0.00002 2.28084 R16 1.83452 -0.00001 0.00006 -0.00007 -0.00001 1.83451 R17 5.30578 0.00003 0.00151 0.00038 0.00191 5.30770 R18 3.55697 -0.00003 0.00023 0.00021 0.00041 3.55738 R19 2.63738 -0.00003 -0.00013 -0.00002 -0.00015 2.63723 R20 2.63320 0.00003 0.00016 -0.00000 0.00015 2.63336 R21 2.62677 0.00003 0.00013 -0.00001 0.00013 2.62689 R22 2.05170 -0.00000 0.00004 -0.00002 0.00002 2.05172 R23 2.63011 -0.00003 -0.00010 -0.00001 -0.00011 2.63001 R24 2.04802 -0.00000 0.00000 -0.00001 -0.00001 2.04801 R25 2.62787 0.00002 0.00011 -0.00001 0.00010 2.62796 R26 2.04767 -0.00000 0.00000 0.00000 0.00000 2.04767 R27 2.63050 -0.00003 -0.00007 -0.00003 -0.00011 2.63039 R28 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 R29 2.04423 -0.00000 -0.00002 0.00001 -0.00002 2.04422 R30 1.83238 0.00001 -0.00004 0.00014 0.00007 1.83245 A1 1.92743 0.00002 0.00041 -0.00013 0.00026 1.92769 A2 1.96599 -0.00001 -0.00003 -0.00016 -0.00013 1.96586 A3 1.88482 0.00001 -0.00013 0.00013 -0.00001 1.88481 A4 1.89468 -0.00000 0.00022 -0.00002 0.00017 1.89485 A5 1.87400 -0.00001 -0.00019 0.00009 -0.00009 1.87390 A6 1.91477 0.00000 -0.00030 0.00011 -0.00020 1.91457 A7 2.02366 -0.00004 -0.00027 -0.00013 -0.00035 2.02331 A8 1.88616 0.00002 0.00021 -0.00007 0.00012 1.88628 A9 1.89955 0.00001 0.00034 -0.00009 0.00025 1.89979 A10 1.85732 0.00001 -0.00008 0.00019 0.00009 1.85741 A11 1.92109 0.00001 -0.00009 0.00010 0.00000 1.92109 A12 1.86959 -0.00001 -0.00013 0.00002 -0.00010 1.86949 A13 1.89220 0.00004 -0.00002 0.00006 0.00004 1.89224 A14 2.01376 0.00000 0.00047 -0.00001 0.00049 2.01425 A15 1.90778 -0.00001 0.00007 0.00008 0.00014 1.90792 A16 1.90294 -0.00004 -0.00040 -0.00019 -0.00061 1.90233 A17 1.87943 -0.00000 -0.00021 0.00009 -0.00011 1.87933 A18 1.86354 0.00001 0.00004 -0.00004 0.00001 1.86355 A19 1.94595 0.00000 -0.00026 0.00019 -0.00006 1.94589 A20 2.18227 0.00000 0.00022 -0.00014 0.00007 2.18234 A21 2.15380 -0.00000 0.00004 -0.00004 0.00000 2.15380 A22 1.87000 0.00001 -0.00007 0.00012 0.00006 1.87006 A23 1.94240 -0.00007 -0.00046 -0.00022 -0.00070 1.94170 A24 2.20298 0.00010 0.00073 0.00030 0.00105 2.20403 A25 2.13744 -0.00004 -0.00025 -0.00007 -0.00034 2.13710 A26 1.87945 -0.00000 -0.00001 -0.00006 -0.00007 1.87938 A27 1.84421 -0.00012 -0.00267 -0.00038 -0.00301 1.84120 A28 1.96928 -0.00015 -0.00376 -0.00037 -0.00411 1.96517 A29 2.09261 0.00000 0.00021 -0.00015 0.00006 2.09266 A30 2.11466 -0.00001 -0.00013 0.00009 -0.00004 2.11462 A31 2.07567 0.00000 -0.00007 0.00007 -0.00001 2.07566 A32 2.10812 -0.00000 0.00006 -0.00005 0.00000 2.10812 A33 2.08975 0.00001 0.00006 0.00007 0.00012 2.08987 A34 2.08528 -0.00001 -0.00011 -0.00002 -0.00013 2.08515 A35 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A36 2.09220 -0.00001 -0.00007 -0.00005 -0.00012 2.09208 A37 2.09682 0.00001 0.00007 0.00005 0.00012 2.09694 A38 2.08639 0.00000 -0.00002 0.00002 0.00000 2.08639 A39 2.09749 0.00001 -0.00002 0.00009 0.00007 2.09755 A40 2.09927 -0.00001 0.00004 -0.00011 -0.00007 2.09920 A41 2.10137 0.00000 -0.00000 -0.00000 -0.00001 2.10136 A42 2.09398 -0.00001 0.00002 -0.00009 -0.00006 2.09392 A43 2.08783 0.00001 -0.00002 0.00009 0.00007 2.08789 A44 2.10065 -0.00000 0.00004 -0.00004 0.00000 2.10065 A45 2.07810 -0.00001 0.00008 -0.00014 -0.00006 2.07804 A46 2.10428 0.00001 -0.00012 0.00018 0.00006 2.10434 A47 1.65075 0.00004 0.00199 0.00011 0.00220 1.65295 A48 1.89705 -0.00003 -0.00003 0.00006 0.00003 1.89708 D1 -2.65877 -0.00001 -0.00300 0.00000 -0.00299 -2.66177 D2 -0.57662 -0.00000 -0.00312 0.00010 -0.00302 -0.57964 D3 1.44805 0.00000 -0.00297 0.00004 -0.00294 1.44511 D4 1.50278 -0.00001 -0.00356 0.00024 -0.00330 1.49947 D5 -2.69826 -0.00000 -0.00367 0.00034 -0.00333 -2.70159 D6 -0.67359 0.00000 -0.00353 0.00028 -0.00324 -0.67683 D7 -0.61448 -0.00000 -0.00308 0.00011 -0.00296 -0.61744 D8 1.46767 -0.00000 -0.00319 0.00021 -0.00299 1.46469 D9 -2.79084 0.00000 -0.00305 0.00015 -0.00291 -2.79374 D10 1.44658 0.00001 -0.00102 0.00014 -0.00091 1.44567 D11 -1.67062 0.00001 -0.00116 0.00002 -0.00116 -1.67178 D12 -2.67329 -0.00000 -0.00064 -0.00017 -0.00079 -2.67408 D13 0.49270 -0.00000 -0.00078 -0.00029 -0.00105 0.49165 D14 -0.60440 -0.00001 -0.00098 -0.00001 -0.00099 -0.60539 D15 2.56159 -0.00001 -0.00112 -0.00013 -0.00124 2.56035 D16 -0.66145 -0.00002 0.00407 -0.00023 0.00381 -0.65763 D17 -0.65307 0.00001 0.00439 0.00025 0.00464 -0.64843 D18 -2.80158 -0.00003 0.00341 0.00006 0.00345 -2.79812 D19 -2.79320 -0.00000 0.00373 0.00054 0.00428 -2.78891 D20 1.43866 -0.00002 0.00368 -0.00009 0.00358 1.44224 D21 1.44704 0.00001 0.00400 0.00039 0.00441 1.45145 D22 2.96401 0.00002 -0.00150 0.00010 -0.00142 2.96259 D23 -1.17992 -0.00001 -0.00172 -0.00010 -0.00185 -1.18177 D24 0.91985 0.00001 -0.00129 -0.00009 -0.00139 0.91846 D25 0.86619 0.00001 -0.00155 0.00014 -0.00142 0.86477 D26 3.00545 -0.00002 -0.00177 -0.00006 -0.00184 3.00361 D27 -1.17797 -0.00000 -0.00134 -0.00005 -0.00139 -1.17936 D28 -1.15394 0.00001 -0.00132 -0.00004 -0.00136 -1.15529 D29 0.98532 -0.00002 -0.00153 -0.00024 -0.00178 0.98354 D30 3.08509 -0.00001 -0.00110 -0.00023 -0.00133 3.08376 D31 -1.59245 -0.00001 -0.00128 -0.00023 -0.00150 -1.59395 D32 1.49865 -0.00000 -0.00118 -0.00012 -0.00129 1.49736 D33 2.48552 -0.00001 -0.00159 -0.00013 -0.00173 2.48378 D34 -0.70656 -0.00000 -0.00149 -0.00003 -0.00153 -0.70809 D35 0.46981 -0.00000 -0.00132 -0.00004 -0.00137 0.46844 D36 -2.72227 0.00001 -0.00122 0.00006 -0.00116 -2.72343 D37 3.13771 -0.00001 -0.00045 -0.00014 -0.00057 3.13714 D38 0.02448 -0.00001 -0.00090 -0.00002 -0.00093 0.02355 D39 -1.01195 0.00001 -0.00045 -0.00020 -0.00065 -1.01260 D40 2.15800 0.00001 -0.00091 -0.00009 -0.00101 2.15699 D41 1.01396 -0.00001 -0.00087 -0.00021 -0.00108 1.01288 D42 -2.09928 -0.00001 -0.00133 -0.00010 -0.00144 -2.10071 D43 3.07556 -0.00000 -0.00008 -0.00004 -0.00013 3.07543 D44 -0.01652 -0.00001 -0.00019 -0.00015 -0.00033 -0.01685 D45 3.12584 -0.00001 -0.00033 0.00008 -0.00025 3.12559 D46 -0.04286 -0.00000 0.00013 -0.00002 0.00011 -0.04275 D47 0.46307 0.00000 0.00283 -0.00005 0.00278 0.46586 D48 0.47931 -0.00002 0.00310 -0.00034 0.00279 0.48210 D49 -2.64720 0.00000 0.00232 0.00008 0.00239 -2.64481 D50 -2.63097 -0.00002 0.00259 -0.00022 0.00240 -2.62857 D51 -0.15188 0.00002 -0.00516 0.00027 -0.00483 -0.15671 D52 -3.10652 0.00000 -0.00024 -0.00001 -0.00025 -3.10677 D53 0.04508 0.00000 -0.00035 0.00022 -0.00013 0.04495 D54 0.01122 0.00000 -0.00011 0.00011 0.00000 0.01123 D55 -3.12036 0.00000 -0.00022 0.00034 0.00012 -3.12025 D56 3.10735 -0.00000 0.00032 -0.00011 0.00021 3.10755 D57 -0.05279 0.00000 0.00033 -0.00007 0.00026 -0.05253 D58 -0.01008 -0.00000 0.00018 -0.00023 -0.00005 -0.01013 D59 3.11297 0.00000 0.00019 -0.00019 0.00000 3.11297 D60 -0.00428 -0.00000 -0.00009 0.00007 -0.00002 -0.00430 D61 -3.13573 0.00000 -0.00005 0.00004 -0.00001 -3.13574 D62 3.12733 -0.00000 0.00002 -0.00015 -0.00013 3.12720 D63 -0.00411 -0.00000 0.00006 -0.00019 -0.00013 -0.00424 D64 -0.00390 0.00000 0.00022 -0.00014 0.00008 -0.00382 D65 -3.13615 0.00000 0.00007 -0.00008 -0.00001 -3.13615 D66 3.12752 0.00000 0.00018 -0.00010 0.00007 3.12759 D67 -0.00473 -0.00000 0.00003 -0.00004 -0.00001 -0.00474 D68 0.00501 -0.00000 -0.00015 0.00002 -0.00013 0.00489 D69 -3.13125 -0.00000 -0.00016 0.00014 -0.00002 -3.13127 D70 3.13725 -0.00000 -0.00000 -0.00004 -0.00004 3.13721 D71 0.00099 0.00000 -0.00002 0.00008 0.00007 0.00105 D72 0.00206 0.00000 -0.00005 0.00017 0.00011 0.00217 D73 -3.12072 0.00000 -0.00007 0.00013 0.00006 -3.12066 D74 3.13833 -0.00000 -0.00004 0.00004 0.00001 3.13834 D75 0.01556 -0.00000 -0.00005 0.00000 -0.00005 0.01552 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011953 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-4.375225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208752 -0.931048 0.071362 2 6 0 0.083875 -0.380105 1.489945 3 6 0 1.577007 -0.253063 1.871143 4 6 0 1.676296 0.531848 3.173721 5 8 0 1.812691 1.856159 2.944382 6 1 0 1.808610 2.298314 3.808879 7 8 0 1.590664 0.056411 4.273850 8 6 0 2.324366 -1.567449 2.027315 9 8 0 3.611227 -1.360220 2.352558 10 1 0 4.033427 -2.228576 2.453170 11 8 0 1.868468 -2.672484 1.860488 12 1 0 2.100240 0.317667 1.098802 13 1 0 -0.338192 0.624145 1.556911 14 1 0 -0.439018 -0.998143 2.223412 15 6 0 -1.539478 -0.405132 -0.438070 16 6 0 -1.609080 0.858824 -1.025574 17 6 0 -2.824117 1.375248 -1.460713 18 6 0 -3.989088 0.627460 -1.317200 19 6 0 -3.925762 -0.636827 -0.741442 20 6 0 -2.708459 -1.151916 -0.305132 21 1 0 -2.652948 -2.142720 0.125465 22 1 0 -4.827225 -1.229126 -0.635023 23 1 0 -4.937157 1.024826 -1.659861 24 1 0 -2.860180 2.356276 -1.919865 25 1 0 -0.703430 1.443751 -1.153856 26 8 0 -0.238243 -2.346719 0.031689 27 1 0 0.442568 -2.688712 0.631550 28 1 0 0.574030 -0.556917 -0.607040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549692 0.000000 3 C 2.624464 1.546252 0.000000 4 C 3.913835 2.490495 1.524025 0.000000 5 O 4.484306 3.178847 2.378278 1.350925 0.000000 6 H 5.335501 3.940317 3.212162 1.881844 0.971016 7 O 4.676952 3.195479 2.422594 1.201523 2.248527 8 C 3.263042 2.591978 1.520048 2.478162 3.581049 9 O 4.469931 3.761242 2.365504 2.828107 3.732302 10 H 5.035143 4.465826 3.205528 3.700703 4.675255 11 O 3.247833 2.928665 2.436938 3.468322 4.656882 12 H 2.818930 2.169241 1.093625 2.128589 2.419878 13 H 2.154586 1.091395 2.129840 2.584715 2.840639 14 H 2.165374 1.092411 2.177979 2.778222 3.706350 15 C 1.518862 2.520544 3.881761 4.925868 5.271761 16 C 2.523456 3.275496 4.447292 5.341787 5.335142 17 C 3.808725 4.499340 5.755219 6.514830 6.413745 18 C 4.318332 5.048195 6.474740 7.230082 7.302837 19 C 3.816200 4.595888 6.103552 6.933784 7.261551 20 C 2.537532 3.408097 4.889717 5.844960 6.328401 21 H 2.728584 3.529705 4.950830 5.931908 6.624142 22 H 4.681679 5.418046 6.946060 7.739725 8.149822 23 H 5.401888 6.091459 7.518997 8.206357 8.212832 24 H 4.669213 5.270867 6.392888 7.060649 6.763633 25 H 2.717634 3.306959 4.150926 5.022209 4.826645 26 O 1.416533 2.469380 3.325976 4.671613 5.509473 27 H 1.956377 2.489010 2.959042 4.284475 5.280368 28 H 1.101340 2.160755 2.690666 4.085897 4.468760 6 7 8 9 10 6 H 0.000000 7 O 2.299963 0.000000 8 C 4.287668 2.867431 0.000000 9 O 4.330724 3.127440 1.343406 0.000000 10 H 5.223073 3.808298 1.881311 0.970782 0.000000 11 O 5.339349 3.653541 1.206970 2.236376 2.288093 12 H 3.369351 3.226275 2.113298 2.582690 3.472013 13 H 3.533123 3.380024 3.480456 4.490954 5.296446 14 H 4.293271 3.071806 2.828225 4.068448 4.644299 15 C 6.046065 5.675650 4.728467 5.935450 6.537697 16 C 6.093002 6.242285 5.538856 6.602086 7.312426 17 C 7.076921 7.356278 6.879875 7.964764 8.679397 18 C 7.917180 7.919569 7.474163 8.670801 9.313075 19 C 7.886920 7.487636 6.898998 8.179385 8.722838 20 C 7.016630 6.396061 5.562581 6.858946 7.363454 21 H 7.293547 6.328785 5.359256 6.694187 7.080480 22 H 8.730716 8.181621 7.638570 8.952669 9.436470 23 H 8.776917 8.874638 8.546629 9.739755 10.391006 24 H 7.390498 7.966272 7.606271 8.599130 9.363018 25 H 5.627554 6.053724 5.324915 6.226833 6.995314 26 O 6.327172 5.207289 3.340172 4.601959 4.911689 27 H 6.068931 4.703209 2.597413 3.842807 4.052689 28 H 5.401562 5.023227 3.320343 4.316142 4.911899 11 12 13 14 15 11 O 0.000000 12 H 3.094331 0.000000 13 H 3.978602 2.499948 0.000000 14 H 2.873957 3.073098 1.756760 0.000000 15 C 4.694503 4.016462 2.546066 2.940435 0.000000 16 C 5.735228 4.308698 2.887813 3.920878 1.395561 17 C 7.030993 5.649680 3.981210 4.989434 2.421951 18 C 7.436283 6.558426 4.646458 5.270817 2.799947 19 C 6.669861 6.372618 4.443326 4.591110 2.416623 20 C 5.286805 5.220565 3.498538 3.401109 1.393512 21 H 4.871772 5.440008 3.881067 3.257748 2.139299 22 H 7.289936 7.306742 5.328284 5.242171 3.395148 23 H 8.507614 7.591788 5.626602 6.277377 3.883526 24 H 7.870172 6.154189 4.631272 5.854989 3.400786 25 H 5.713521 3.768700 2.855418 4.175966 2.151673 26 O 2.808712 3.702186 3.341006 2.581204 2.384040 27 H 1.882484 3.464753 3.527166 2.483796 3.207387 28 H 3.498556 2.450329 2.628639 3.038487 2.125678 16 17 18 19 20 16 C 0.000000 17 C 1.390092 0.000000 18 C 2.408945 1.391740 0.000000 19 C 2.772133 2.404042 1.390658 0.000000 20 C 2.402238 2.781241 2.414637 1.391944 0.000000 21 H 3.379915 3.862817 3.397124 2.153903 1.081752 22 H 3.855973 3.387767 2.148197 1.083871 2.145683 23 H 3.392046 2.151138 1.083582 2.151163 3.397144 24 H 2.146478 1.083761 2.150917 3.388630 3.864944 25 H 1.085724 2.143868 3.389478 3.857761 3.387914 26 O 3.643145 4.771482 4.973337 4.137543 2.764593 27 H 4.420445 5.618235 5.868066 5.017733 3.628786 28 H 2.635424 4.001177 4.767507 4.502508 3.349613 21 22 23 24 25 21 H 0.000000 22 H 2.477998 0.000000 23 H 4.293989 2.478442 0.000000 24 H 4.946442 4.286629 2.480765 0.000000 25 H 4.277857 4.941573 4.284389 2.463949 0.000000 26 O 2.425121 4.769934 6.025649 5.727240 3.998697 27 H 3.183779 5.612959 6.926931 6.547501 4.645238 28 H 3.669431 5.442995 5.829539 4.690842 2.435894 26 27 28 26 O 0.000000 27 H 0.969689 0.000000 28 H 2.066677 2.468996 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611250 0.740395 0.476673 2 6 0 0.384945 -0.162877 -0.293550 3 6 0 1.804678 -0.271098 0.309392 4 6 0 2.553644 -1.380939 -0.418589 5 8 0 2.399879 -2.571171 0.201655 6 1 0 2.847983 -3.238107 -0.343572 7 8 0 3.162830 -1.243784 -1.445107 8 6 0 2.633933 1.001780 0.257792 9 8 0 3.845823 0.816007 0.806928 10 1 0 4.334039 1.651877 0.733550 11 8 0 2.278683 2.068333 -0.181571 12 1 0 1.729680 -0.556438 1.362470 13 1 0 -0.020701 -1.175928 -0.311489 14 1 0 0.442677 0.178684 -1.329584 15 6 0 -2.038135 0.273740 0.246074 16 6 0 -2.558737 -0.774400 1.006316 17 6 0 -3.848004 -1.243584 0.782682 18 6 0 -4.637601 -0.663467 -0.205721 19 6 0 -4.128805 0.387795 -0.960640 20 6 0 -2.837159 0.855557 -0.736232 21 1 0 -2.445464 1.685709 -1.308605 22 1 0 -4.741085 0.851054 -1.725677 23 1 0 -5.644824 -1.023336 -0.379351 24 1 0 -4.239284 -2.054761 1.385533 25 1 0 -1.954852 -1.224104 1.788547 26 8 0 -0.515695 2.102514 0.099756 27 1 0 0.416218 2.315259 -0.063256 28 1 0 -0.401605 0.637483 1.552967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010528 0.2703617 0.2341765 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6078513559 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000407 -0.000009 -0.000021 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -802.804392903 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0038 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 -0.000003944 -0.000005786 -0.000056366 2 6 0.000039729 0.000015902 0.000057926 3 6 -0.000042295 0.000006036 -0.000017211 4 6 0.000011794 0.000016453 0.000026775 5 8 0.000000709 -0.000010186 0.000014817 6 1 -0.000000840 -0.000010904 -0.000015968 7 8 -0.000001062 -0.000001008 -0.000023894 8 6 -0.000036163 0.000007282 -0.000020955 9 8 0.000017287 0.000000570 0.000003979 10 1 -0.000004259 0.000006356 0.000003540 11 8 0.000026878 -0.000032045 0.000008045 12 1 0.000001166 -0.000000972 0.000000423 13 1 -0.000006476 -0.000003294 -0.000004492 14 1 -0.000003459 -0.000001341 -0.000004719 15 6 -0.000015118 -0.000021774 -0.000006286 16 6 0.000006823 0.000005414 -0.000006425 17 6 -0.000007694 -0.000001174 0.000005195 18 6 0.000010799 0.000006328 -0.000002585 19 6 0.000012652 0.000001390 0.000000744 20 6 -0.000011434 0.000007510 0.000002226 21 1 0.000010597 0.000000933 0.000000904 22 1 -0.000001537 0.000003703 -0.000002290 23 1 -0.000001365 -0.000004409 0.000001820 24 1 0.000000252 -0.000000380 -0.000000948 25 1 -0.000004900 -0.000000791 0.000000977 26 8 0.000017920 0.000015364 0.000021087 27 1 -0.000013704 0.000001225 0.000007002 28 1 -0.000002357 -0.000000403 0.000006680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057926 RMS 0.000015425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034020 RMS 0.000008079 Search for a local minimum. Step number 35 out of a maximum of 163 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 27 28 29 30 31 32 33 34 35 DE= -6.22D-07 DEPred=-4.38D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.79D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00050 0.00065 0.00154 0.00306 0.00455 Eigenvalues --- 0.01181 0.01378 0.01726 0.01730 0.01765 Eigenvalues --- 0.01766 0.01768 0.01773 0.01777 0.01809 Eigenvalues --- 0.01975 0.01984 0.02179 0.02352 0.03648 Eigenvalues --- 0.03939 0.04526 0.04563 0.04837 0.05409 Eigenvalues --- 0.05559 0.06223 0.06637 0.07239 0.08877 Eigenvalues --- 0.10004 0.13767 0.14550 0.15856 0.15996 Eigenvalues --- 0.15997 0.16019 0.16032 0.16208 0.16676 Eigenvalues --- 0.19246 0.19894 0.20969 0.21937 0.22077 Eigenvalues --- 0.22891 0.23895 0.24999 0.25434 0.26143 Eigenvalues --- 0.26488 0.27376 0.28278 0.28636 0.29922 Eigenvalues --- 0.31641 0.33616 0.34162 0.34806 0.34809 Eigenvalues --- 0.34813 0.34819 0.34828 0.34842 0.34850 Eigenvalues --- 0.34908 0.35296 0.36020 0.38324 0.39159 Eigenvalues --- 0.40072 0.40347 0.41534 0.41802 0.42512 Eigenvalues --- 0.46819 0.74769 0.94912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.19868626D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75633 -1.21009 0.39704 0.10008 -0.04336 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00245831 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92849 0.00003 0.00013 0.00011 0.00024 2.92874 R2 2.87023 0.00000 -0.00008 0.00004 -0.00004 2.87020 R3 2.67686 -0.00000 0.00005 -0.00005 0.00000 2.67686 R4 2.08123 -0.00001 -0.00005 0.00001 -0.00004 2.08119 R5 2.92199 -0.00003 -0.00022 -0.00000 -0.00022 2.92177 R6 2.06244 -0.00000 -0.00000 -0.00001 -0.00001 2.06243 R7 2.06436 -0.00000 -0.00000 -0.00000 -0.00001 2.06435 R8 2.87999 -0.00000 0.00013 -0.00009 0.00004 2.88003 R9 2.87247 0.00000 0.00004 0.00001 0.00006 2.87253 R10 2.06665 -0.00000 -0.00004 0.00002 -0.00002 2.06663 R11 2.55288 -0.00002 -0.00002 -0.00006 -0.00008 2.55280 R12 2.27055 -0.00002 -0.00004 0.00002 -0.00002 2.27053 R13 1.83496 -0.00002 0.00002 -0.00007 -0.00005 1.83490 R14 2.53867 0.00002 0.00016 -0.00005 0.00012 2.53878 R15 2.28084 0.00000 0.00004 -0.00006 -0.00002 2.28082 R16 1.83451 -0.00001 -0.00004 0.00003 -0.00001 1.83451 R17 5.30770 -0.00000 0.00041 -0.00018 0.00024 5.30794 R18 3.55738 0.00000 0.00065 -0.00007 0.00058 3.55796 R19 2.63723 0.00001 -0.00007 0.00007 -0.00000 2.63723 R20 2.63336 -0.00001 0.00007 -0.00007 0.00000 2.63336 R21 2.62689 -0.00000 0.00007 -0.00003 0.00004 2.62693 R22 2.05172 -0.00000 -0.00002 -0.00001 -0.00002 2.05170 R23 2.63001 -0.00001 -0.00007 0.00001 -0.00006 2.62995 R24 2.04801 0.00000 -0.00000 0.00001 0.00000 2.04801 R25 2.62796 -0.00000 0.00005 -0.00002 0.00003 2.62799 R26 2.04767 -0.00000 -0.00000 -0.00000 -0.00000 2.04767 R27 2.63039 -0.00001 -0.00008 0.00003 -0.00005 2.63034 R28 2.04822 -0.00000 0.00000 -0.00001 -0.00000 2.04822 R29 2.04422 0.00000 0.00000 0.00000 0.00001 2.04422 R30 1.83245 -0.00000 0.00006 -0.00008 -0.00003 1.83242 A1 1.92769 0.00000 0.00008 0.00007 0.00014 1.92783 A2 1.96586 -0.00001 -0.00028 -0.00006 -0.00033 1.96554 A3 1.88481 0.00000 0.00016 -0.00008 0.00008 1.88489 A4 1.89485 0.00001 -0.00008 0.00008 0.00000 1.89485 A5 1.87390 -0.00000 0.00005 -0.00001 0.00005 1.87395 A6 1.91457 0.00000 0.00008 0.00000 0.00008 1.91465 A7 2.02331 -0.00002 -0.00024 0.00004 -0.00019 2.02311 A8 1.88628 0.00000 0.00027 -0.00007 0.00019 1.88647 A9 1.89979 -0.00000 -0.00022 0.00001 -0.00021 1.89958 A10 1.85741 0.00001 0.00012 -0.00001 0.00011 1.85752 A11 1.92109 0.00001 0.00007 0.00004 0.00011 1.92120 A12 1.86949 -0.00000 0.00002 -0.00001 0.00002 1.86951 A13 1.89224 0.00001 0.00016 -0.00001 0.00014 1.89238 A14 2.01425 0.00001 0.00008 0.00009 0.00017 2.01442 A15 1.90792 -0.00000 0.00008 -0.00005 0.00003 1.90795 A16 1.90233 -0.00002 -0.00029 0.00002 -0.00028 1.90206 A17 1.87933 0.00000 -0.00002 -0.00000 -0.00002 1.87931 A18 1.86355 -0.00000 -0.00002 -0.00004 -0.00006 1.86349 A19 1.94589 0.00000 0.00008 -0.00009 -0.00001 1.94588 A20 2.18234 -0.00001 -0.00006 -0.00001 -0.00007 2.18227 A21 2.15380 0.00001 -0.00001 0.00009 0.00008 2.15388 A22 1.87006 -0.00000 0.00008 -0.00011 -0.00003 1.87003 A23 1.94170 -0.00001 -0.00033 0.00011 -0.00023 1.94148 A24 2.20403 0.00002 0.00048 -0.00015 0.00034 2.20438 A25 2.13710 -0.00000 -0.00015 0.00005 -0.00011 2.13699 A26 1.87938 -0.00000 -0.00006 0.00005 -0.00001 1.87937 A27 1.84120 -0.00003 -0.00008 0.00004 -0.00004 1.84117 A28 1.96517 -0.00003 0.00017 0.00006 0.00023 1.96540 A29 2.09266 -0.00001 -0.00005 0.00002 -0.00002 2.09264 A30 2.11462 0.00001 0.00001 -0.00001 0.00000 2.11462 A31 2.07566 0.00000 0.00003 -0.00002 0.00002 2.07568 A32 2.10812 -0.00000 -0.00003 0.00003 0.00000 2.10812 A33 2.08987 0.00000 0.00009 -0.00006 0.00003 2.08990 A34 2.08515 -0.00000 -0.00006 0.00003 -0.00003 2.08512 A35 2.09412 -0.00000 -0.00000 -0.00002 -0.00002 2.09409 A36 2.09208 0.00000 -0.00008 0.00007 -0.00001 2.09207 A37 2.09694 0.00000 0.00008 -0.00004 0.00004 2.09698 A38 2.08639 0.00000 0.00001 -0.00000 0.00001 2.08641 A39 2.09755 0.00000 0.00009 -0.00003 0.00006 2.09761 A40 2.09920 -0.00001 -0.00010 0.00003 -0.00007 2.09913 A41 2.10136 0.00000 0.00001 0.00002 0.00002 2.10139 A42 2.09392 -0.00001 -0.00009 0.00001 -0.00007 2.09384 A43 2.08789 0.00000 0.00008 -0.00003 0.00005 2.08794 A44 2.10065 -0.00000 -0.00003 -0.00000 -0.00003 2.10063 A45 2.07804 -0.00001 -0.00010 0.00002 -0.00008 2.07796 A46 2.10434 0.00001 0.00013 -0.00002 0.00011 2.10445 A47 1.65295 0.00002 -0.00068 0.00004 -0.00062 1.65233 A48 1.89708 0.00001 -0.00026 0.00010 -0.00016 1.89693 D1 -2.66177 0.00000 0.00151 0.00003 0.00154 -2.66022 D2 -0.57964 0.00000 0.00172 -0.00001 0.00170 -0.57794 D3 1.44511 0.00000 0.00177 -0.00005 0.00172 1.44683 D4 1.49947 0.00000 0.00174 -0.00008 0.00167 1.50114 D5 -2.70159 0.00000 0.00195 -0.00012 0.00183 -2.69976 D6 -0.67683 -0.00000 0.00201 -0.00016 0.00184 -0.67499 D7 -0.61744 0.00000 0.00171 0.00001 0.00172 -0.61572 D8 1.46469 0.00000 0.00192 -0.00003 0.00188 1.46657 D9 -2.79374 0.00000 0.00198 -0.00007 0.00190 -2.79184 D10 1.44567 0.00000 0.00093 -0.00006 0.00087 1.44654 D11 -1.67178 0.00001 0.00097 0.00020 0.00116 -1.67062 D12 -2.67408 -0.00001 0.00058 -0.00003 0.00055 -2.67353 D13 0.49165 -0.00000 0.00062 0.00022 0.00084 0.49249 D14 -0.60539 0.00000 0.00066 0.00001 0.00067 -0.60471 D15 2.56035 0.00000 0.00070 0.00027 0.00096 2.56131 D16 -0.65763 -0.00001 -0.00249 -0.00001 -0.00251 -0.66015 D17 -0.64843 0.00001 -0.00227 -0.00001 -0.00228 -0.65070 D18 -2.79812 -0.00001 -0.00236 -0.00011 -0.00248 -2.80060 D19 -2.78891 0.00001 -0.00213 -0.00011 -0.00224 -2.79115 D20 1.44224 -0.00001 -0.00242 -0.00015 -0.00258 1.43966 D21 1.45145 0.00001 -0.00219 -0.00015 -0.00234 1.44911 D22 2.96259 0.00001 0.00166 0.00022 0.00188 2.96447 D23 -1.18177 -0.00000 0.00146 0.00030 0.00175 -1.18002 D24 0.91846 0.00000 0.00155 0.00026 0.00181 0.92027 D25 0.86477 0.00001 0.00137 0.00030 0.00168 0.86645 D26 3.00361 0.00000 0.00117 0.00038 0.00154 3.00515 D27 -1.17936 0.00000 0.00126 0.00034 0.00161 -1.17775 D28 -1.15529 0.00000 0.00124 0.00030 0.00154 -1.15376 D29 0.98354 -0.00001 0.00104 0.00037 0.00141 0.98495 D30 3.08376 -0.00000 0.00113 0.00034 0.00147 3.08523 D31 -1.59395 -0.00000 -0.00025 0.00006 -0.00018 -1.59413 D32 1.49736 -0.00000 -0.00005 -0.00009 -0.00014 1.49723 D33 2.48378 -0.00001 -0.00026 -0.00005 -0.00031 2.48348 D34 -0.70809 -0.00001 -0.00006 -0.00020 -0.00026 -0.70835 D35 0.46844 0.00000 -0.00008 -0.00001 -0.00008 0.46836 D36 -2.72343 0.00000 0.00012 -0.00016 -0.00004 -2.72347 D37 3.13714 -0.00000 -0.00092 -0.00029 -0.00120 3.13594 D38 0.02355 -0.00000 -0.00098 -0.00052 -0.00150 0.02205 D39 -1.01260 0.00001 -0.00088 -0.00023 -0.00111 -1.01371 D40 2.15699 0.00000 -0.00094 -0.00046 -0.00141 2.15559 D41 1.01288 -0.00000 -0.00105 -0.00025 -0.00130 1.01158 D42 -2.10071 -0.00000 -0.00112 -0.00048 -0.00160 -2.10231 D43 3.07543 -0.00000 0.00002 0.00009 0.00010 3.07553 D44 -0.01685 -0.00000 -0.00018 0.00024 0.00007 -0.01679 D45 3.12559 -0.00001 -0.00017 -0.00035 -0.00052 3.12507 D46 -0.04275 -0.00000 -0.00010 -0.00013 -0.00022 -0.04297 D47 0.46586 0.00001 -0.00047 0.00043 -0.00004 0.46582 D48 0.48210 -0.00000 -0.00093 0.00045 -0.00046 0.48164 D49 -2.64481 0.00000 -0.00054 0.00017 -0.00037 -2.64518 D50 -2.62857 -0.00001 -0.00100 0.00020 -0.00079 -2.62936 D51 -0.15671 0.00001 0.00262 -0.00016 0.00247 -0.15425 D52 -3.10677 0.00000 0.00008 0.00021 0.00029 -3.10647 D53 0.04495 0.00000 0.00023 -0.00009 0.00015 0.04509 D54 0.01123 0.00000 0.00005 -0.00004 0.00001 0.01124 D55 -3.12025 -0.00000 0.00020 -0.00034 -0.00014 -3.12038 D56 3.10755 -0.00000 -0.00015 -0.00002 -0.00017 3.10738 D57 -0.05253 -0.00000 -0.00013 -0.00012 -0.00024 -0.05277 D58 -0.01013 0.00000 -0.00012 0.00023 0.00012 -0.01002 D59 3.11297 0.00000 -0.00009 0.00014 0.00004 3.11302 D60 -0.00430 -0.00000 -0.00000 -0.00007 -0.00008 -0.00437 D61 -3.13574 -0.00000 0.00003 -0.00007 -0.00004 -3.13578 D62 3.12720 0.00000 -0.00015 0.00022 0.00007 3.12727 D63 -0.00424 0.00000 -0.00011 0.00022 0.00011 -0.00413 D64 -0.00382 0.00000 0.00002 -0.00000 0.00002 -0.00381 D65 -3.13615 0.00000 -0.00002 0.00005 0.00002 -3.13613 D66 3.12759 0.00000 -0.00002 -0.00000 -0.00002 3.12757 D67 -0.00474 -0.00000 -0.00006 0.00005 -0.00001 -0.00475 D68 0.00489 0.00000 -0.00009 0.00019 0.00011 0.00499 D69 -3.13127 -0.00000 0.00005 -0.00005 -0.00001 -3.13127 D70 3.13721 0.00000 -0.00004 0.00014 0.00010 3.13731 D71 0.00105 0.00000 0.00009 -0.00010 -0.00001 0.00104 D72 0.00217 -0.00000 0.00014 -0.00031 -0.00017 0.00200 D73 -3.12066 -0.00000 0.00011 -0.00021 -0.00010 -3.12075 D74 3.13834 -0.00000 -0.00000 -0.00006 -0.00006 3.13828 D75 0.01552 -0.00000 -0.00002 0.00003 0.00001 0.01553 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009052 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-3.604174D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209454 -0.932115 0.072378 2 6 0 0.083176 -0.380455 1.490823 3 6 0 1.576281 -0.252315 1.871283 4 6 0 1.675694 0.530748 3.174988 5 8 0 1.810753 1.855481 2.947538 6 1 0 1.806919 2.296299 3.812688 7 8 0 1.591218 0.053513 4.274419 8 6 0 2.325398 -1.565992 2.025271 9 8 0 3.612561 -1.357232 2.348586 10 1 0 4.035969 -2.225090 2.448380 11 8 0 1.870778 -2.671587 1.858744 12 1 0 2.098439 0.320088 1.099469 13 1 0 -0.339680 0.623453 1.557833 14 1 0 -0.439004 -0.998877 2.224471 15 6 0 -1.539635 -0.405719 -0.437924 16 6 0 -1.607990 0.857457 -1.027250 17 6 0 -2.822566 1.374548 -1.462942 18 6 0 -3.988251 0.628164 -1.318224 19 6 0 -3.926147 -0.635393 -0.740697 20 6 0 -2.709374 -1.151088 -0.303710 21 1 0 -2.654745 -2.141300 0.128367 22 1 0 -4.828246 -1.226555 -0.633356 23 1 0 -4.935989 1.025959 -1.661298 24 1 0 -2.857654 2.354964 -1.923479 25 1 0 -0.701786 1.441309 -1.156418 26 8 0 -0.239967 -2.347802 0.034052 27 1 0 0.441817 -2.689559 0.632920 28 1 0 0.573827 -0.559134 -0.606048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549822 0.000000 3 C 2.624316 1.546134 0.000000 4 C 3.914069 2.490545 1.524047 0.000000 5 O 4.485362 3.178986 2.378257 1.350885 0.000000 6 H 5.336510 3.940477 3.212115 1.881768 0.970990 7 O 4.676647 3.195453 2.422564 1.201515 2.248532 8 C 3.262064 2.592043 1.520078 2.477959 3.580769 9 O 4.468741 3.761171 2.365396 2.828226 3.731859 10 H 5.033963 4.465888 3.205456 3.700473 4.674591 11 O 3.247188 2.929193 2.437163 3.467782 4.656546 12 H 2.819451 2.169149 1.093614 2.128584 2.419824 13 H 2.154838 1.091389 2.129818 2.585637 2.841397 14 H 2.165330 1.092408 2.177951 2.777622 3.705616 15 C 1.518843 2.520758 3.881353 4.926302 5.272522 16 C 2.523421 3.276150 4.446646 5.343044 5.336928 17 C 3.808708 4.499790 5.754441 6.515884 6.414926 18 C 4.318281 5.048225 6.473964 7.230402 7.302841 19 C 3.816142 4.595579 6.102942 6.933477 7.260823 20 C 2.537517 3.407721 4.889297 5.844548 6.327845 21 H 2.728499 3.528891 4.950515 5.930804 6.622889 22 H 4.681665 5.417572 6.945525 7.739045 8.148500 23 H 5.401835 6.091460 7.518163 8.206659 8.212674 24 H 4.669186 5.271476 6.392018 7.062108 6.765376 25 H 2.717623 3.308002 4.150292 5.024202 4.829787 26 O 1.416534 2.469222 3.326446 4.671326 5.510122 27 H 1.956264 2.489293 2.959849 4.284267 5.280987 28 H 1.101320 2.160911 2.690022 4.086342 4.470831 6 7 8 9 10 6 H 0.000000 7 O 2.299959 0.000000 8 C 4.287303 2.867138 0.000000 9 O 4.330384 3.128076 1.343467 0.000000 10 H 5.222352 3.808314 1.881352 0.970778 0.000000 11 O 5.338714 3.652370 1.206960 2.236355 2.288030 12 H 3.369266 3.226242 2.113272 2.581910 3.471529 13 H 3.534214 3.381278 3.480633 4.490948 5.296562 14 H 4.292411 3.071093 2.828995 4.069275 4.645332 15 C 6.047151 5.676206 4.727795 5.934235 6.536683 16 C 6.095644 6.244113 5.537375 6.599641 7.310018 17 C 7.079127 7.358256 6.878658 7.962489 8.677288 18 C 7.917887 7.920755 7.473650 8.669466 9.312167 19 C 7.886456 7.487810 6.899160 8.179049 8.723109 20 C 7.016133 6.395735 5.562843 6.858866 7.363907 21 H 7.291979 6.327334 5.360135 6.695018 7.082028 22 H 8.729445 8.181341 7.639249 8.953003 9.437609 23 H 8.777534 8.875969 8.546153 9.738402 10.390130 24 H 7.393598 7.968881 7.604639 8.596198 9.360132 25 H 5.631752 6.056223 5.322673 6.223381 6.991664 26 O 6.327362 5.205791 3.340251 4.602203 4.911992 27 H 6.069037 4.701710 2.597868 3.843465 4.053338 28 H 5.403633 5.022885 3.317469 4.312856 4.908295 11 12 13 14 15 11 O 0.000000 12 H 3.094907 0.000000 13 H 3.979192 2.499310 0.000000 14 H 2.875206 3.073096 1.756766 0.000000 15 C 4.694653 4.015715 2.546004 2.941356 0.000000 16 C 5.734539 4.306892 2.888948 3.922523 1.395561 17 C 7.030810 5.647489 3.981702 4.991145 2.421967 18 C 7.437050 6.556520 4.645837 5.272106 2.799922 19 C 6.671396 6.371405 4.441923 4.591787 2.416580 20 C 5.288282 5.219995 3.497112 3.401389 1.393513 21 H 4.873989 5.440058 3.879015 3.257037 2.139251 22 H 7.292160 7.305734 5.326449 5.242561 3.395132 23 H 8.508503 7.589682 5.625911 6.278697 3.883499 24 H 7.869530 6.151568 4.632262 5.856928 3.400796 25 H 5.711848 3.766620 2.857825 4.177795 2.151683 26 O 2.808840 3.704173 3.340690 2.580145 2.384027 27 H 1.882790 3.466993 3.527358 2.483402 3.207613 28 H 3.495675 2.450768 2.629713 3.038262 2.125682 16 17 18 19 20 16 C 0.000000 17 C 1.390110 0.000000 18 C 2.408917 1.391709 0.000000 19 C 2.772105 2.404038 1.390674 0.000000 20 C 2.402251 2.781272 2.414644 1.391918 0.000000 21 H 3.379895 3.862851 3.397175 2.153948 1.081755 22 H 3.855944 3.387728 2.148167 1.083871 2.145688 23 H 3.392048 2.151143 1.083581 2.151134 3.397115 24 H 2.146489 1.083762 2.150911 3.388641 3.864976 25 H 1.085713 2.143856 3.389430 3.857722 3.387926 26 O 3.643011 4.771447 4.973395 4.137693 2.764811 27 H 4.420316 5.618345 5.868539 5.018519 3.629625 28 H 2.635235 4.001110 4.767539 4.502634 3.349810 21 22 23 24 25 21 H 0.000000 22 H 2.478121 0.000000 23 H 4.294008 2.478324 0.000000 24 H 4.946477 4.286598 2.480821 0.000000 25 H 4.277828 4.941534 4.284378 2.463922 0.000000 26 O 2.425425 4.770212 6.025703 5.727147 3.998482 27 H 3.184942 5.614035 6.927431 6.547434 4.644742 28 H 3.669644 5.443214 5.829592 4.690698 2.435543 26 27 28 26 O 0.000000 27 H 0.969675 0.000000 28 H 2.066718 2.468031 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611176 0.741317 0.474646 2 6 0 0.384897 -0.163092 -0.294659 3 6 0 1.804087 -0.271681 0.309194 4 6 0 2.554021 -1.380537 -0.419336 5 8 0 2.400270 -2.571391 0.199629 6 1 0 2.849102 -3.237572 -0.345873 7 8 0 3.163907 -1.242058 -1.445250 8 6 0 2.633394 1.001278 0.259590 9 8 0 3.844285 0.815041 0.810917 10 1 0 4.332929 1.650733 0.738417 11 8 0 2.279361 2.068066 -0.180155 12 1 0 1.728377 -0.558131 1.361908 13 1 0 -0.021290 -1.175922 -0.312473 14 1 0 0.443322 0.178127 -1.330763 15 6 0 -2.038149 0.274276 0.245508 16 6 0 -2.558650 -0.771996 1.008385 17 6 0 -3.847911 -1.241833 0.785972 18 6 0 -4.637576 -0.664173 -0.203772 19 6 0 -4.128885 0.385291 -0.961289 20 6 0 -2.837236 0.853605 -0.738217 21 1 0 -2.445511 1.682322 -1.312651 22 1 0 -4.741297 0.846596 -1.727398 23 1 0 -5.644798 -1.024469 -0.376512 24 1 0 -4.239089 -2.051552 1.390846 25 1 0 -1.954686 -1.219812 1.791623 26 8 0 -0.515739 2.102731 0.095157 27 1 0 0.416361 2.315535 -0.066625 28 1 0 -0.401004 0.640306 1.550997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010499 0.2703295 0.2342111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6118781805 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000025 -0.000025 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -802.804393002 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0038 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 -0.000007261 -0.000009040 -0.000017258 2 6 0.000005201 -0.000000635 0.000010624 3 6 -0.000005279 -0.000006794 -0.000009068 4 6 -0.000003176 -0.000002728 -0.000005547 5 8 0.000002788 -0.000003611 0.000004665 6 1 -0.000001446 0.000008424 0.000006444 7 8 0.000002110 0.000004564 -0.000003175 8 6 0.000005413 0.000002448 0.000008676 9 8 0.000003403 0.000002257 0.000001447 10 1 -0.000003678 0.000004363 -0.000001570 11 8 -0.000005424 -0.000009959 -0.000006651 12 1 -0.000000299 0.000001360 -0.000001117 13 1 0.000000903 0.000002892 -0.000000097 14 1 -0.000001814 0.000000059 -0.000001668 15 6 0.000002013 -0.000002150 0.000009360 16 6 -0.000005707 0.000007369 -0.000000749 17 6 0.000013979 -0.000000730 0.000002195 18 6 -0.000004111 -0.000011959 -0.000001329 19 6 -0.000007680 0.000009491 0.000004663 20 6 0.000009953 -0.000002277 -0.000005789 21 1 -0.000001447 -0.000001246 -0.000000544 22 1 0.000000452 -0.000001046 -0.000000154 23 1 0.000000405 0.000000046 -0.000000782 24 1 -0.000001228 -0.000000843 0.000000134 25 1 0.000002552 -0.000002483 -0.000001288 26 8 -0.000003807 0.000015829 -0.000000931 27 1 0.000001716 -0.000007666 0.000009300 28 1 0.000001467 0.000004065 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017258 RMS 0.000005601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012937 RMS 0.000003253 Search for a local minimum. Step number 36 out of a maximum of 163 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 27 28 29 30 31 32 33 34 35 36 DE= -9.92D-08 DEPred=-3.60D-08 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.06D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 1 1 -1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00052 0.00056 0.00140 0.00297 0.00451 Eigenvalues --- 0.01183 0.01382 0.01728 0.01730 0.01765 Eigenvalues --- 0.01766 0.01771 0.01775 0.01781 0.01835 Eigenvalues --- 0.01979 0.01986 0.02114 0.02346 0.03625 Eigenvalues --- 0.03929 0.04343 0.04586 0.04926 0.05353 Eigenvalues --- 0.05562 0.06200 0.06621 0.07372 0.08689 Eigenvalues --- 0.10022 0.13033 0.14555 0.15827 0.15978 Eigenvalues --- 0.15997 0.16013 0.16033 0.16257 0.16678 Eigenvalues --- 0.19003 0.20001 0.20882 0.21852 0.22078 Eigenvalues --- 0.22710 0.23882 0.24842 0.25688 0.26143 Eigenvalues --- 0.26361 0.26614 0.28164 0.28627 0.30106 Eigenvalues --- 0.31753 0.33713 0.34161 0.34791 0.34806 Eigenvalues --- 0.34813 0.34815 0.34828 0.34841 0.34845 Eigenvalues --- 0.34892 0.35330 0.36056 0.38297 0.39140 Eigenvalues --- 0.40025 0.40733 0.41539 0.41800 0.42547 Eigenvalues --- 0.46655 0.74859 0.94264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.91262803D-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. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69335 0.56440 -0.40064 0.12337 0.01952 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017716 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92874 0.00000 -0.00003 0.00005 0.00002 2.92876 R2 2.87020 -0.00001 -0.00002 -0.00001 -0.00003 2.87017 R3 2.67686 -0.00001 0.00002 -0.00004 -0.00002 2.67684 R4 2.08119 0.00000 -0.00000 0.00001 0.00000 2.08120 R5 2.92177 -0.00001 -0.00001 -0.00001 -0.00002 2.92175 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R8 2.88003 0.00001 0.00004 -0.00002 0.00002 2.88005 R9 2.87253 0.00000 -0.00000 0.00001 0.00000 2.87254 R10 2.06663 0.00000 -0.00001 0.00001 0.00000 2.06663 R11 2.55280 0.00000 0.00002 -0.00001 0.00000 2.55281 R12 2.27053 -0.00000 -0.00001 0.00001 -0.00000 2.27053 R13 1.83490 0.00001 0.00002 -0.00001 0.00002 1.83492 R14 2.53878 0.00000 0.00003 -0.00002 0.00001 2.53879 R15 2.28082 0.00001 0.00002 -0.00001 0.00001 2.28083 R16 1.83451 -0.00001 -0.00001 0.00000 -0.00001 1.83450 R17 5.30794 0.00000 0.00007 -0.00017 -0.00010 5.30784 R18 3.55796 -0.00000 0.00007 -0.00016 -0.00010 3.55786 R19 2.63723 -0.00000 -0.00003 0.00003 -0.00000 2.63723 R20 2.63336 -0.00000 0.00003 -0.00003 -0.00000 2.63336 R21 2.62693 -0.00001 0.00002 -0.00003 -0.00001 2.62692 R22 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R23 2.62995 0.00001 -0.00001 0.00002 0.00001 2.62996 R24 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R25 2.62799 -0.00001 0.00001 -0.00002 -0.00001 2.62799 R26 2.04767 -0.00000 0.00000 -0.00000 0.00000 2.04767 R27 2.63034 0.00000 -0.00002 0.00002 0.00000 2.63035 R28 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 R29 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R30 1.83242 0.00001 0.00003 -0.00000 0.00002 1.83244 A1 1.92783 -0.00000 0.00000 0.00000 -0.00000 1.92783 A2 1.96554 -0.00000 -0.00001 -0.00003 -0.00003 1.96550 A3 1.88489 -0.00000 0.00004 -0.00003 0.00001 1.88490 A4 1.89485 -0.00000 -0.00003 0.00002 -0.00001 1.89484 A5 1.87395 0.00000 0.00000 0.00000 0.00001 1.87396 A6 1.91465 0.00000 0.00000 0.00004 0.00004 1.91469 A7 2.02311 -0.00000 -0.00003 0.00002 -0.00001 2.02311 A8 1.88647 0.00000 0.00006 -0.00003 0.00003 1.88650 A9 1.89958 -0.00000 -0.00002 -0.00000 -0.00002 1.89956 A10 1.85752 -0.00000 0.00000 -0.00002 -0.00002 1.85750 A11 1.92120 0.00000 -0.00001 0.00003 0.00002 1.92122 A12 1.86951 -0.00000 0.00000 0.00000 0.00000 1.86952 A13 1.89238 -0.00000 0.00002 -0.00002 -0.00001 1.89237 A14 2.01442 0.00000 -0.00001 0.00004 0.00003 2.01445 A15 1.90795 -0.00000 0.00002 -0.00002 -0.00000 1.90794 A16 1.90206 -0.00000 -0.00002 0.00001 -0.00001 1.90205 A17 1.87931 0.00000 -0.00001 0.00001 0.00000 1.87931 A18 1.86349 0.00000 0.00001 -0.00002 -0.00001 1.86347 A19 1.94588 0.00001 0.00002 0.00001 0.00003 1.94591 A20 2.18227 -0.00000 0.00001 -0.00002 -0.00001 2.18226 A21 2.15388 -0.00001 -0.00003 0.00001 -0.00002 2.15386 A22 1.87003 0.00001 0.00004 -0.00001 0.00003 1.87006 A23 1.94148 -0.00001 -0.00006 0.00003 -0.00003 1.94145 A24 2.20438 -0.00000 0.00008 -0.00006 0.00003 2.20441 A25 2.13699 0.00001 -0.00003 0.00003 -0.00000 2.13699 A26 1.87937 -0.00000 -0.00002 0.00001 -0.00001 1.87936 A27 1.84117 -0.00000 0.00001 0.00006 0.00007 1.84124 A28 1.96540 0.00000 0.00003 0.00008 0.00011 1.96551 A29 2.09264 -0.00000 -0.00000 -0.00000 -0.00001 2.09263 A30 2.11462 -0.00000 -0.00000 0.00000 0.00000 2.11462 A31 2.07568 0.00000 0.00000 0.00000 0.00001 2.07568 A32 2.10812 -0.00000 -0.00001 -0.00000 -0.00001 2.10812 A33 2.08990 -0.00000 0.00002 -0.00003 -0.00000 2.08990 A34 2.08512 0.00000 -0.00002 0.00003 0.00001 2.08513 A35 2.09409 0.00000 0.00001 -0.00000 0.00000 2.09410 A36 2.09207 0.00000 -0.00003 0.00003 0.00000 2.09207 A37 2.09698 -0.00000 0.00002 -0.00002 -0.00001 2.09697 A38 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A39 2.09761 -0.00000 0.00001 -0.00001 -0.00000 2.09761 A40 2.09913 0.00000 -0.00001 0.00001 -0.00000 2.09913 A41 2.10139 -0.00000 -0.00000 -0.00000 -0.00001 2.10138 A42 2.09384 0.00000 -0.00001 0.00001 0.00000 2.09385 A43 2.08794 0.00000 0.00001 -0.00001 0.00000 2.08794 A44 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10062 A45 2.07796 0.00000 -0.00001 0.00001 0.00000 2.07796 A46 2.10445 -0.00000 0.00001 -0.00001 -0.00000 2.10445 A47 1.65233 0.00000 -0.00010 0.00004 -0.00004 1.65228 A48 1.89693 0.00001 -0.00007 0.00006 -0.00001 1.89692 D1 -2.66022 0.00000 0.00014 -0.00005 0.00010 -2.66013 D2 -0.57794 -0.00000 0.00017 -0.00009 0.00008 -0.57785 D3 1.44683 -0.00000 0.00019 -0.00010 0.00009 1.44692 D4 1.50114 0.00000 0.00019 -0.00005 0.00014 1.50128 D5 -2.69976 0.00000 0.00022 -0.00009 0.00013 -2.69963 D6 -0.67499 0.00000 0.00024 -0.00011 0.00013 -0.67486 D7 -0.61572 0.00000 0.00017 -0.00006 0.00011 -0.61561 D8 1.46657 -0.00000 0.00019 -0.00010 0.00010 1.46667 D9 -2.79184 -0.00000 0.00022 -0.00011 0.00010 -2.79174 D10 1.44654 0.00000 0.00009 -0.00005 0.00003 1.44657 D11 -1.67062 -0.00000 0.00002 -0.00005 -0.00004 -1.67066 D12 -2.67353 -0.00000 0.00005 -0.00007 -0.00002 -2.67355 D13 0.49249 -0.00000 -0.00002 -0.00007 -0.00009 0.49241 D14 -0.60471 0.00000 0.00004 -0.00002 0.00002 -0.60469 D15 2.56131 0.00000 -0.00003 -0.00002 -0.00005 2.56126 D16 -0.66015 -0.00000 -0.00026 -0.00003 -0.00029 -0.66044 D17 -0.65070 0.00000 -0.00028 0.00005 -0.00023 -0.65094 D18 -2.80060 -0.00000 -0.00023 -0.00002 -0.00026 -2.80086 D19 -2.79115 0.00000 -0.00025 0.00005 -0.00020 -2.79135 D20 1.43966 -0.00000 -0.00022 -0.00006 -0.00028 1.43938 D21 1.44911 0.00000 -0.00024 0.00001 -0.00022 1.44889 D22 2.96447 0.00000 0.00009 0.00006 0.00015 2.96462 D23 -1.18002 -0.00000 0.00007 0.00009 0.00015 -1.17986 D24 0.92027 0.00000 0.00008 0.00007 0.00016 0.92042 D25 0.86645 0.00000 0.00004 0.00010 0.00014 0.86659 D26 3.00515 -0.00000 0.00001 0.00013 0.00014 3.00529 D27 -1.17775 0.00000 0.00003 0.00012 0.00014 -1.17761 D28 -1.15376 0.00000 0.00004 0.00009 0.00013 -1.15362 D29 0.98495 -0.00000 0.00001 0.00012 0.00014 0.98508 D30 3.08523 -0.00000 0.00003 0.00011 0.00014 3.08537 D31 -1.59413 0.00000 -0.00010 -0.00000 -0.00010 -1.59423 D32 1.49723 0.00000 -0.00003 -0.00005 -0.00008 1.49715 D33 2.48348 -0.00000 -0.00007 -0.00005 -0.00013 2.48335 D34 -0.70835 -0.00000 -0.00001 -0.00010 -0.00011 -0.70846 D35 0.46836 -0.00000 -0.00007 -0.00004 -0.00011 0.46825 D36 -2.72347 0.00000 -0.00000 -0.00009 -0.00009 -2.72355 D37 3.13594 -0.00000 0.00005 0.00001 0.00007 3.13601 D38 0.02205 0.00000 0.00012 -0.00002 0.00011 0.02216 D39 -1.01371 -0.00000 0.00005 0.00002 0.00007 -1.01363 D40 2.15559 0.00000 0.00012 -0.00001 0.00011 2.15570 D41 1.01158 -0.00000 0.00003 0.00003 0.00006 1.01164 D42 -2.10231 0.00000 0.00010 -0.00000 0.00010 -2.10221 D43 3.07553 -0.00000 -0.00003 -0.00003 -0.00005 3.07548 D44 -0.01679 -0.00000 -0.00009 0.00002 -0.00007 -0.01685 D45 3.12507 0.00000 0.00010 -0.00003 0.00006 3.12513 D46 -0.04297 0.00000 0.00003 -0.00001 0.00003 -0.04295 D47 0.46582 -0.00000 -0.00026 -0.00002 -0.00028 0.46553 D48 0.48164 -0.00000 -0.00031 -0.00007 -0.00037 0.48127 D49 -2.64518 0.00000 -0.00018 -0.00006 -0.00024 -2.64542 D50 -2.62936 -0.00000 -0.00023 -0.00010 -0.00033 -2.62968 D51 -0.15425 0.00000 0.00037 0.00006 0.00043 -0.15382 D52 -3.10647 -0.00000 -0.00006 -0.00001 -0.00006 -3.10654 D53 0.04509 0.00000 0.00003 -0.00003 0.00001 0.04510 D54 0.01124 -0.00000 0.00001 -0.00001 0.00000 0.01124 D55 -3.12038 0.00000 0.00010 -0.00003 0.00007 -3.12031 D56 3.10738 -0.00000 -0.00000 -0.00000 -0.00000 3.10737 D57 -0.05277 0.00000 0.00003 0.00001 0.00004 -0.05273 D58 -0.01002 -0.00000 -0.00007 -0.00000 -0.00007 -0.01009 D59 3.11302 -0.00000 -0.00004 0.00001 -0.00003 3.11299 D60 -0.00437 0.00000 0.00002 0.00001 0.00003 -0.00435 D61 -3.13578 0.00000 0.00003 0.00000 0.00003 -3.13575 D62 3.12727 -0.00000 -0.00007 0.00003 -0.00004 3.12723 D63 -0.00413 -0.00000 -0.00007 0.00003 -0.00004 -0.00417 D64 -0.00381 0.00000 0.00001 0.00000 0.00002 -0.00379 D65 -3.13613 -0.00000 -0.00001 0.00001 -0.00000 -3.13613 D66 3.12757 0.00000 0.00001 0.00001 0.00001 3.12759 D67 -0.00475 -0.00000 -0.00002 0.00001 -0.00001 -0.00476 D68 0.00499 -0.00000 -0.00007 -0.00001 -0.00009 0.00490 D69 -3.13127 0.00000 0.00001 -0.00001 0.00001 -3.13127 D70 3.13731 -0.00000 -0.00005 -0.00002 -0.00007 3.13724 D71 0.00104 0.00000 0.00004 -0.00001 0.00003 0.00107 D72 0.00200 0.00000 0.00010 0.00001 0.00011 0.00211 D73 -3.12075 0.00000 0.00007 0.00000 0.00007 -3.12068 D74 3.13828 0.00000 0.00002 0.00000 0.00002 3.13830 D75 0.01553 -0.00000 -0.00002 -0.00001 -0.00002 0.01550 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-5.463424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5498 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5188 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4165 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5461 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.524 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5201 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3509 -DE/DX = 0.0 ! ! R12 R(4,7) 1.2015 -DE/DX = 0.0 ! ! R13 R(5,6) 0.971 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3435 -DE/DX = 0.0 ! ! R15 R(8,11) 1.207 -DE/DX = 0.0 ! ! R16 R(9,10) 0.9708 -DE/DX = 0.0 ! ! R17 R(11,26) 2.8088 -DE/DX = 0.0 ! ! R18 R(11,27) 1.8828 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3956 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3935 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0857 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3917 -DE/DX = 0.0 ! ! R24 R(17,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3907 -DE/DX = 0.0 ! ! R26 R(18,23) 1.0836 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3919 -DE/DX = 0.0 ! ! R28 R(19,22) 1.0839 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0818 -DE/DX = 0.0 ! ! R30 R(26,27) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.4566 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.6169 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.9963 -DE/DX = 0.0 ! ! A4 A(15,1,26) 108.5671 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.3695 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.7014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9159 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0868 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.8381 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.4283 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0764 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.1153 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.4255 -DE/DX = 0.0 ! ! A14 A(2,3,8) 115.4178 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3174 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.9799 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.6763 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.7699 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4907 -DE/DX = 0.0 ! ! A20 A(3,4,7) 125.035 -DE/DX = 0.0 ! ! A21 A(5,4,7) 123.4082 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.1447 -DE/DX = 0.0 ! ! A23 A(3,8,9) 111.2385 -DE/DX = 0.0 ! ! A24 A(3,8,11) 126.3015 -DE/DX = 0.0 ! ! A25 A(9,8,11) 122.4404 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.6798 -DE/DX = 0.0 ! ! A27 A(8,11,26) 105.4911 -DE/DX = 0.0 ! ! A28 A(8,11,27) 112.6094 -DE/DX = 0.0 ! ! A29 A(1,15,16) 119.8992 -DE/DX = 0.0 ! ! A30 A(1,15,20) 121.1588 -DE/DX = 0.0 ! ! A31 A(16,15,20) 118.9275 -DE/DX = 0.0 ! ! A32 A(15,16,17) 120.7866 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.7426 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.4684 -DE/DX = 0.0 ! ! A35 A(16,17,18) 119.9828 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.8666 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.148 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.5423 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.1841 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.2715 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.4006 -DE/DX = 0.0 ! ! A42 A(18,19,22) 119.9684 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.6303 -DE/DX = 0.0 ! ! A44 A(15,20,19) 120.357 -DE/DX = 0.0 ! ! A45 A(15,20,21) 119.0583 -DE/DX = 0.0 ! ! A46 A(19,20,21) 120.5761 -DE/DX = 0.0 ! ! A47 A(1,26,11) 94.6714 -DE/DX = 0.0 ! ! A48 A(1,26,27) 108.6858 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -152.4196 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -33.1133 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 82.8974 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 86.0089 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) -154.6848 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -38.674 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -35.2779 -DE/DX = 0.0 ! ! D8 D(28,1,2,13) 84.0284 -DE/DX = 0.0 ! ! D9 D(28,1,2,14) -159.9609 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 82.8808 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -95.7195 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -153.1819 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 28.2178 -DE/DX = 0.0 ! ! D14 D(28,1,15,16) -34.6475 -DE/DX = 0.0 ! ! D15 D(28,1,15,20) 146.7522 -DE/DX = 0.0 ! ! D16 D(2,1,26,11) -37.8238 -DE/DX = 0.0 ! ! D17 D(2,1,26,27) -37.2826 -DE/DX = 0.0 ! ! D18 D(15,1,26,11) -160.4625 -DE/DX = 0.0 ! ! D19 D(15,1,26,27) -159.9213 -DE/DX = 0.0 ! ! D20 D(28,1,26,11) 82.4865 -DE/DX = 0.0 ! ! D21 D(28,1,26,27) 83.0277 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 169.8515 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) -67.6099 -DE/DX = 0.0 ! ! D24 D(1,2,3,12) 52.7274 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 49.644 -DE/DX = 0.0 ! ! D26 D(13,2,3,8) 172.1825 -DE/DX = 0.0 ! ! D27 D(13,2,3,12) -67.4802 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) -66.1053 -DE/DX = 0.0 ! ! D29 D(14,2,3,8) 56.4332 -DE/DX = 0.0 ! ! D30 D(14,2,3,12) 176.7705 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -91.3371 -DE/DX = 0.0 ! ! D32 D(2,3,4,7) 85.7847 -DE/DX = 0.0 ! ! D33 D(8,3,4,5) 142.2928 -DE/DX = 0.0 ! ! D34 D(8,3,4,7) -40.5854 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 26.8351 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -156.0431 -DE/DX = 0.0 ! ! D37 D(2,3,8,9) 179.6762 -DE/DX = 0.0 ! ! D38 D(2,3,8,11) 1.2634 -DE/DX = 0.0 ! ! D39 D(4,3,8,9) -58.081 -DE/DX = 0.0 ! ! D40 D(4,3,8,11) 123.5061 -DE/DX = 0.0 ! ! D41 D(12,3,8,9) 57.9592 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -120.4537 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 176.2151 -DE/DX = 0.0 ! ! D44 D(7,4,5,6) -0.9618 -DE/DX = 0.0 ! ! D45 D(3,8,9,10) 179.0535 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -2.4621 -DE/DX = 0.0 ! ! D47 D(3,8,11,26) 26.6893 -DE/DX = 0.0 ! ! D48 D(3,8,11,27) 27.5961 -DE/DX = 0.0 ! ! D49 D(9,8,11,26) -151.5577 -DE/DX = 0.0 ! ! D50 D(9,8,11,27) -150.651 -DE/DX = 0.0 ! ! D51 D(8,11,26,1) -8.8377 -DE/DX = 0.0 ! ! D52 D(1,15,16,17) -177.9877 -DE/DX = 0.0 ! ! D53 D(1,15,16,25) 2.5837 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.6438 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.7848 -DE/DX = 0.0 ! ! D56 D(1,15,20,19) 178.0397 -DE/DX = 0.0 ! ! D57 D(1,15,20,21) -3.0236 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.5739 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 178.3628 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -0.2506 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.6669 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 179.1796 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.2368 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.218 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.687 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.1966 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.2724 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 0.286 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.4088 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.7545 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0598 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.1143 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -178.8061 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.8101 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) 0.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209454 -0.932115 0.072378 2 6 0 0.083176 -0.380455 1.490823 3 6 0 1.576281 -0.252315 1.871283 4 6 0 1.675694 0.530748 3.174988 5 8 0 1.810753 1.855481 2.947538 6 1 0 1.806919 2.296299 3.812688 7 8 0 1.591218 0.053513 4.274419 8 6 0 2.325398 -1.565992 2.025271 9 8 0 3.612561 -1.357232 2.348586 10 1 0 4.035969 -2.225090 2.448380 11 8 0 1.870778 -2.671587 1.858744 12 1 0 2.098439 0.320088 1.099469 13 1 0 -0.339680 0.623453 1.557833 14 1 0 -0.439004 -0.998877 2.224471 15 6 0 -1.539635 -0.405719 -0.437924 16 6 0 -1.607990 0.857457 -1.027250 17 6 0 -2.822566 1.374548 -1.462942 18 6 0 -3.988251 0.628164 -1.318224 19 6 0 -3.926147 -0.635393 -0.740697 20 6 0 -2.709374 -1.151088 -0.303710 21 1 0 -2.654745 -2.141300 0.128367 22 1 0 -4.828246 -1.226555 -0.633356 23 1 0 -4.935989 1.025959 -1.661298 24 1 0 -2.857654 2.354964 -1.923479 25 1 0 -0.701786 1.441309 -1.156418 26 8 0 -0.239967 -2.347802 0.034052 27 1 0 0.441817 -2.689559 0.632920 28 1 0 0.573827 -0.559134 -0.606048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549822 0.000000 3 C 2.624316 1.546134 0.000000 4 C 3.914069 2.490545 1.524047 0.000000 5 O 4.485362 3.178986 2.378257 1.350885 0.000000 6 H 5.336510 3.940477 3.212115 1.881768 0.970990 7 O 4.676647 3.195453 2.422564 1.201515 2.248532 8 C 3.262064 2.592043 1.520078 2.477959 3.580769 9 O 4.468741 3.761171 2.365396 2.828226 3.731859 10 H 5.033963 4.465888 3.205456 3.700473 4.674591 11 O 3.247188 2.929193 2.437163 3.467782 4.656546 12 H 2.819451 2.169149 1.093614 2.128584 2.419824 13 H 2.154838 1.091389 2.129818 2.585637 2.841397 14 H 2.165330 1.092408 2.177951 2.777622 3.705616 15 C 1.518843 2.520758 3.881353 4.926302 5.272522 16 C 2.523421 3.276150 4.446646 5.343044 5.336928 17 C 3.808708 4.499790 5.754441 6.515884 6.414926 18 C 4.318281 5.048225 6.473964 7.230402 7.302841 19 C 3.816142 4.595579 6.102942 6.933477 7.260823 20 C 2.537517 3.407721 4.889297 5.844548 6.327845 21 H 2.728499 3.528891 4.950515 5.930804 6.622889 22 H 4.681665 5.417572 6.945525 7.739045 8.148500 23 H 5.401835 6.091460 7.518163 8.206659 8.212674 24 H 4.669186 5.271476 6.392018 7.062108 6.765376 25 H 2.717623 3.308002 4.150292 5.024202 4.829787 26 O 1.416534 2.469222 3.326446 4.671326 5.510122 27 H 1.956264 2.489293 2.959849 4.284267 5.280987 28 H 1.101320 2.160911 2.690022 4.086342 4.470831 6 7 8 9 10 6 H 0.000000 7 O 2.299959 0.000000 8 C 4.287303 2.867138 0.000000 9 O 4.330384 3.128076 1.343467 0.000000 10 H 5.222352 3.808314 1.881352 0.970778 0.000000 11 O 5.338714 3.652370 1.206960 2.236355 2.288030 12 H 3.369266 3.226242 2.113272 2.581910 3.471529 13 H 3.534214 3.381278 3.480633 4.490948 5.296562 14 H 4.292411 3.071093 2.828995 4.069275 4.645332 15 C 6.047151 5.676206 4.727795 5.934235 6.536683 16 C 6.095644 6.244113 5.537375 6.599641 7.310018 17 C 7.079127 7.358256 6.878658 7.962489 8.677288 18 C 7.917887 7.920755 7.473650 8.669466 9.312167 19 C 7.886456 7.487810 6.899160 8.179049 8.723109 20 C 7.016133 6.395735 5.562843 6.858866 7.363907 21 H 7.291979 6.327334 5.360135 6.695018 7.082028 22 H 8.729445 8.181341 7.639249 8.953003 9.437609 23 H 8.777534 8.875969 8.546153 9.738402 10.390130 24 H 7.393598 7.968881 7.604639 8.596198 9.360132 25 H 5.631752 6.056223 5.322673 6.223381 6.991664 26 O 6.327362 5.205791 3.340251 4.602203 4.911992 27 H 6.069037 4.701710 2.597868 3.843465 4.053338 28 H 5.403633 5.022885 3.317469 4.312856 4.908295 11 12 13 14 15 11 O 0.000000 12 H 3.094907 0.000000 13 H 3.979192 2.499310 0.000000 14 H 2.875206 3.073096 1.756766 0.000000 15 C 4.694653 4.015715 2.546004 2.941356 0.000000 16 C 5.734539 4.306892 2.888948 3.922523 1.395561 17 C 7.030810 5.647489 3.981702 4.991145 2.421967 18 C 7.437050 6.556520 4.645837 5.272106 2.799922 19 C 6.671396 6.371405 4.441923 4.591787 2.416580 20 C 5.288282 5.219995 3.497112 3.401389 1.393513 21 H 4.873989 5.440058 3.879015 3.257037 2.139251 22 H 7.292160 7.305734 5.326449 5.242561 3.395132 23 H 8.508503 7.589682 5.625911 6.278697 3.883499 24 H 7.869530 6.151568 4.632262 5.856928 3.400796 25 H 5.711848 3.766620 2.857825 4.177795 2.151683 26 O 2.808840 3.704173 3.340690 2.580145 2.384027 27 H 1.882790 3.466993 3.527358 2.483402 3.207613 28 H 3.495675 2.450768 2.629713 3.038262 2.125682 16 17 18 19 20 16 C 0.000000 17 C 1.390110 0.000000 18 C 2.408917 1.391709 0.000000 19 C 2.772105 2.404038 1.390674 0.000000 20 C 2.402251 2.781272 2.414644 1.391918 0.000000 21 H 3.379895 3.862851 3.397175 2.153948 1.081755 22 H 3.855944 3.387728 2.148167 1.083871 2.145688 23 H 3.392048 2.151143 1.083581 2.151134 3.397115 24 H 2.146489 1.083762 2.150911 3.388641 3.864976 25 H 1.085713 2.143856 3.389430 3.857722 3.387926 26 O 3.643011 4.771447 4.973395 4.137693 2.764811 27 H 4.420316 5.618345 5.868539 5.018519 3.629625 28 H 2.635235 4.001110 4.767539 4.502634 3.349810 21 22 23 24 25 21 H 0.000000 22 H 2.478121 0.000000 23 H 4.294008 2.478324 0.000000 24 H 4.946477 4.286598 2.480821 0.000000 25 H 4.277828 4.941534 4.284378 2.463922 0.000000 26 O 2.425425 4.770212 6.025703 5.727147 3.998482 27 H 3.184942 5.614035 6.927431 6.547434 4.644742 28 H 3.669644 5.443214 5.829592 4.690698 2.435543 26 27 28 26 O 0.000000 27 H 0.969675 0.000000 28 H 2.066718 2.468031 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611176 0.741317 0.474646 2 6 0 0.384897 -0.163092 -0.294659 3 6 0 1.804087 -0.271681 0.309194 4 6 0 2.554021 -1.380537 -0.419336 5 8 0 2.400270 -2.571391 0.199629 6 1 0 2.849102 -3.237572 -0.345873 7 8 0 3.163907 -1.242058 -1.445250 8 6 0 2.633394 1.001278 0.259590 9 8 0 3.844285 0.815041 0.810917 10 1 0 4.332929 1.650733 0.738417 11 8 0 2.279361 2.068066 -0.180155 12 1 0 1.728377 -0.558131 1.361908 13 1 0 -0.021290 -1.175922 -0.312473 14 1 0 0.443322 0.178127 -1.330763 15 6 0 -2.038149 0.274276 0.245508 16 6 0 -2.558650 -0.771996 1.008385 17 6 0 -3.847911 -1.241833 0.785972 18 6 0 -4.637576 -0.664173 -0.203772 19 6 0 -4.128885 0.385291 -0.961289 20 6 0 -2.837236 0.853605 -0.738217 21 1 0 -2.445511 1.682322 -1.312651 22 1 0 -4.741297 0.846596 -1.727398 23 1 0 -5.644798 -1.024469 -0.376512 24 1 0 -4.239089 -2.051552 1.390846 25 1 0 -1.954686 -1.219812 1.791623 26 8 0 -0.515739 2.102731 0.095157 27 1 0 0.416361 2.315535 -0.066625 28 1 0 -0.401004 0.640306 1.550997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010499 0.2703295 0.2342111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20465 -19.20037 -19.15354 -19.14211 -19.11442 Alpha occ. eigenvalues -- -10.34436 -10.33625 -10.23812 -10.23393 -10.19891 Alpha occ. eigenvalues -- -10.18170 -10.17597 -10.17539 -10.17357 -10.17299 Alpha occ. eigenvalues -- -10.16927 -1.15081 -1.13995 -1.06133 -1.05280 Alpha occ. eigenvalues -- -1.02323 -0.86318 -0.84468 -0.77835 -0.74948 Alpha occ. eigenvalues -- -0.72697 -0.68585 -0.65550 -0.61187 -0.60867 Alpha occ. eigenvalues -- -0.58467 -0.55243 -0.53883 -0.53243 -0.51831 Alpha occ. eigenvalues -- -0.51118 -0.50054 -0.48469 -0.47238 -0.46295 Alpha occ. eigenvalues -- -0.45621 -0.44659 -0.43761 -0.43031 -0.42316 Alpha occ. eigenvalues -- -0.42188 -0.39963 -0.38685 -0.36860 -0.36528 Alpha occ. eigenvalues -- -0.35815 -0.35436 -0.34596 -0.33979 -0.31947 Alpha occ. eigenvalues -- -0.30650 -0.28160 -0.25763 -0.25019 Alpha virt. eigenvalues -- -0.04294 -0.03059 -0.01860 -0.01491 -0.01145 Alpha virt. eigenvalues -- -0.00468 0.00512 0.01498 0.02691 0.03131 Alpha virt. eigenvalues -- 0.04015 0.04308 0.04859 0.05559 0.05715 Alpha virt. eigenvalues -- 0.06364 0.07067 0.07414 0.08305 0.08431 Alpha virt. eigenvalues -- 0.09400 0.09446 0.10275 0.11049 0.11341 Alpha virt. eigenvalues -- 0.11556 0.12271 0.12726 0.13154 0.13629 Alpha virt. eigenvalues -- 0.14171 0.14606 0.14912 0.15478 0.15621 Alpha virt. eigenvalues -- 0.16123 0.16381 0.17000 0.17123 0.17813 Alpha virt. eigenvalues -- 0.18075 0.18179 0.18503 0.19420 0.20144 Alpha virt. eigenvalues -- 0.20276 0.20676 0.21066 0.21107 0.21190 Alpha virt. eigenvalues -- 0.22033 0.22409 0.23034 0.23373 0.23571 Alpha virt. eigenvalues -- 0.23886 0.24164 0.24276 0.24622 0.24770 Alpha virt. eigenvalues -- 0.25249 0.26110 0.26472 0.26936 0.27219 Alpha virt. eigenvalues -- 0.27378 0.28104 0.28176 0.28731 0.29225 Alpha virt. eigenvalues -- 0.29593 0.30298 0.30676 0.31038 0.31674 Alpha virt. eigenvalues -- 0.32083 0.32618 0.33390 0.33421 0.33932 Alpha virt. eigenvalues -- 0.34217 0.34342 0.35234 0.36275 0.36280 Alpha virt. eigenvalues -- 0.36998 0.37376 0.39007 0.39625 0.40433 Alpha virt. eigenvalues -- 0.41982 0.44575 0.45271 0.45893 0.46280 Alpha virt. eigenvalues -- 0.47567 0.48460 0.49060 0.50342 0.50453 Alpha virt. eigenvalues -- 0.51388 0.51730 0.52193 0.52483 0.52756 Alpha virt. eigenvalues -- 0.53104 0.54104 0.54476 0.55864 0.56645 Alpha virt. eigenvalues -- 0.57588 0.58274 0.59359 0.60684 0.60947 Alpha virt. eigenvalues -- 0.61771 0.62413 0.62964 0.63285 0.64026 Alpha virt. eigenvalues -- 0.64556 0.64862 0.65428 0.66646 0.67387 Alpha virt. eigenvalues -- 0.67802 0.68553 0.69043 0.69527 0.70560 Alpha virt. eigenvalues -- 0.70770 0.71396 0.71736 0.72151 0.73092 Alpha virt. eigenvalues -- 0.74421 0.74977 0.75267 0.76259 0.77486 Alpha virt. eigenvalues -- 0.78515 0.80620 0.80815 0.81580 0.81772 Alpha virt. eigenvalues -- 0.82107 0.82681 0.83471 0.84227 0.84870 Alpha virt. eigenvalues -- 0.85187 0.85506 0.86706 0.88331 0.89577 Alpha virt. eigenvalues -- 0.92241 0.93541 0.95775 0.96303 0.97819 Alpha virt. eigenvalues -- 0.99520 1.01733 1.02056 1.02919 1.03202 Alpha virt. eigenvalues -- 1.03854 1.04774 1.05924 1.06896 1.07987 Alpha virt. eigenvalues -- 1.08545 1.09259 1.10631 1.11288 1.12210 Alpha virt. eigenvalues -- 1.13043 1.13212 1.13560 1.14348 1.15981 Alpha virt. eigenvalues -- 1.17002 1.17446 1.17906 1.19385 1.19801 Alpha virt. eigenvalues -- 1.20961 1.21639 1.22352 1.23919 1.24658 Alpha virt. eigenvalues -- 1.26319 1.27033 1.28764 1.29448 1.29622 Alpha virt. eigenvalues -- 1.32118 1.32561 1.32773 1.33883 1.34315 Alpha virt. eigenvalues -- 1.35091 1.35680 1.35985 1.38151 1.39233 Alpha virt. eigenvalues -- 1.40264 1.42030 1.43317 1.44590 1.47241 Alpha virt. eigenvalues -- 1.49137 1.50012 1.51504 1.52043 1.52136 Alpha virt. eigenvalues -- 1.53195 1.53904 1.54908 1.56105 1.57253 Alpha virt. eigenvalues -- 1.58227 1.59325 1.60838 1.61624 1.63216 Alpha virt. eigenvalues -- 1.64236 1.66061 1.66972 1.68256 1.68586 Alpha virt. eigenvalues -- 1.69767 1.71499 1.74227 1.76168 1.77249 Alpha virt. eigenvalues -- 1.78199 1.79200 1.80013 1.82539 1.84830 Alpha virt. eigenvalues -- 1.86778 1.90105 1.91855 1.93494 1.94826 Alpha virt. eigenvalues -- 1.94867 1.96682 1.99169 2.00939 2.02365 Alpha virt. eigenvalues -- 2.03236 2.07496 2.09200 2.10949 2.13641 Alpha virt. eigenvalues -- 2.16148 2.17352 2.19105 2.20520 2.21612 Alpha virt. eigenvalues -- 2.23337 2.24973 2.28382 2.29122 2.32716 Alpha virt. eigenvalues -- 2.34221 2.34457 2.35038 2.36384 2.37834 Alpha virt. eigenvalues -- 2.38899 2.40027 2.45612 2.48649 2.49989 Alpha virt. eigenvalues -- 2.52079 2.53937 2.56764 2.59353 2.61094 Alpha virt. eigenvalues -- 2.62254 2.64908 2.66784 2.67449 2.67876 Alpha virt. eigenvalues -- 2.68613 2.68701 2.73222 2.73975 2.75311 Alpha virt. eigenvalues -- 2.77337 2.77652 2.80431 2.82532 2.84414 Alpha virt. eigenvalues -- 2.84942 2.85979 2.87422 2.90386 2.91254 Alpha virt. eigenvalues -- 2.91903 2.93024 2.95423 2.98121 2.98777 Alpha virt. eigenvalues -- 3.02293 3.05493 3.07456 3.08393 3.09450 Alpha virt. eigenvalues -- 3.10826 3.12520 3.14368 3.17610 3.18726 Alpha virt. eigenvalues -- 3.20341 3.23624 3.26585 3.29521 3.30125 Alpha virt. eigenvalues -- 3.31152 3.31414 3.31923 3.33351 3.34135 Alpha virt. eigenvalues -- 3.34751 3.36448 3.36874 3.39176 3.40507 Alpha virt. eigenvalues -- 3.40920 3.43274 3.44907 3.47042 3.47919 Alpha virt. eigenvalues -- 3.48031 3.49617 3.51787 3.53430 3.55552 Alpha virt. eigenvalues -- 3.57230 3.57819 3.58147 3.59380 3.60459 Alpha virt. eigenvalues -- 3.61083 3.62010 3.62991 3.64214 3.66401 Alpha virt. eigenvalues -- 3.67988 3.68396 3.70509 3.72926 3.73241 Alpha virt. eigenvalues -- 3.75545 3.75690 3.77087 3.79873 3.80043 Alpha virt. eigenvalues -- 3.82261 3.82539 3.82722 3.87603 3.88448 Alpha virt. eigenvalues -- 3.88854 3.91327 3.93247 3.94285 3.95380 Alpha virt. eigenvalues -- 3.96991 3.97312 3.99565 4.04176 4.09726 Alpha virt. eigenvalues -- 4.12687 4.18366 4.26393 4.26782 4.30333 Alpha virt. eigenvalues -- 4.35565 4.36326 4.50824 4.54339 4.58421 Alpha virt. eigenvalues -- 4.67426 4.83643 4.89144 4.96954 4.99889 Alpha virt. eigenvalues -- 5.06582 5.08015 5.14080 5.22820 5.26497 Alpha virt. eigenvalues -- 5.30703 5.44916 5.49920 5.54140 5.75317 Alpha virt. eigenvalues -- 5.79452 5.89393 6.09441 6.12256 6.74137 Alpha virt. eigenvalues -- 6.76453 6.79381 6.83465 6.83876 6.85766 Alpha virt. eigenvalues -- 6.93766 6.94366 6.96815 6.98823 6.99500 Alpha virt. eigenvalues -- 7.06697 7.08207 7.08463 7.08827 7.12465 Alpha virt. eigenvalues -- 7.12812 7.20154 7.21149 7.23233 7.27480 Alpha virt. eigenvalues -- 7.28747 7.34707 7.35291 7.42476 23.67010 Alpha virt. eigenvalues -- 23.88915 23.92165 23.98456 24.01004 24.04769 Alpha virt. eigenvalues -- 24.06171 24.09156 24.11130 24.12055 24.19723 Alpha virt. eigenvalues -- 49.91547 49.92890 49.99146 50.02826 50.03082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.229361 -1.847938 1.212793 -0.301905 0.007185 -0.002976 2 C -1.847938 10.053152 -3.803050 0.833746 -0.100540 -0.002825 3 C 1.212793 -3.803050 9.860849 -1.051676 0.103155 -0.040974 4 C -0.301905 0.833746 -1.051676 5.808221 0.266075 0.038796 5 O 0.007185 -0.100540 0.103155 0.266075 7.967978 0.244921 6 H -0.002976 -0.002825 -0.040974 0.038796 0.244921 0.432850 7 O -0.006238 -0.054141 0.106692 0.464777 -0.118004 0.024386 8 C -0.001385 0.369295 -0.652705 -0.054350 0.007371 0.001977 9 O -0.003657 -0.024622 0.065976 -0.023317 0.000778 0.000045 10 H 0.000903 0.006915 -0.048242 -0.003936 0.000301 0.000004 11 O 0.027765 -0.123730 0.224343 -0.022277 -0.000272 0.000054 12 H -0.040329 0.012909 0.441160 -0.045753 -0.008896 0.000299 13 H 0.025597 0.437371 -0.070624 -0.003959 0.005655 -0.000557 14 H -0.145697 0.508268 -0.079582 -0.002655 0.000632 0.000020 15 C -10.666172 -0.366179 -0.086394 -0.326874 -0.010088 0.000023 16 C 3.119745 -0.466021 -0.018278 -0.023064 0.006839 -0.001180 17 C -0.973814 0.029915 0.023315 0.017601 0.000624 0.000044 18 C 0.246220 -0.009831 0.003849 0.001773 0.000082 -0.000003 19 C -1.196740 0.040384 -0.014429 -0.006519 -0.000197 -0.000008 20 C -0.302246 0.578926 0.017435 0.057660 -0.001783 0.000385 21 H 0.046300 -0.020573 -0.001124 -0.000169 0.000000 0.000000 22 H -0.001340 0.001224 -0.000125 0.000022 -0.000000 0.000000 23 H 0.002395 -0.000599 0.000016 -0.000002 0.000000 0.000000 24 H 0.004499 -0.000813 0.000012 0.000003 0.000000 0.000000 25 H -0.006214 0.016577 -0.008403 -0.000012 -0.000045 0.000001 26 O 0.539137 -0.082479 -0.035258 0.011788 0.000133 0.000003 27 H 0.025101 -0.021671 0.021451 0.003193 -0.000017 -0.000002 28 H 0.506641 0.119865 -0.058436 0.030553 0.000022 -0.000005 7 8 9 10 11 12 1 C -0.006238 -0.001385 -0.003657 0.000903 0.027765 -0.040329 2 C -0.054141 0.369295 -0.024622 0.006915 -0.123730 0.012909 3 C 0.106692 -0.652705 0.065976 -0.048242 0.224343 0.441160 4 C 0.464777 -0.054350 -0.023317 -0.003936 -0.022277 -0.045753 5 O -0.118004 0.007371 0.000778 0.000301 -0.000272 -0.008896 6 H 0.024386 0.001977 0.000045 0.000004 0.000054 0.000299 7 O 8.050913 -0.050017 0.001117 -0.001589 -0.005861 0.000172 8 C -0.050017 5.367802 0.261437 0.030747 0.305045 -0.070097 9 O 0.001117 0.261437 7.974966 0.244360 -0.104011 -0.003575 10 H -0.001589 0.030747 0.244360 0.429034 0.028991 -0.000392 11 O -0.005861 0.305045 -0.104011 0.028991 8.149170 -0.002288 12 H 0.000172 -0.070097 -0.003575 -0.000392 -0.002288 0.541184 13 H 0.000599 0.015991 -0.000362 0.000031 0.000345 -0.004983 14 H -0.000597 -0.005683 0.000374 -0.000032 -0.005157 0.006348 15 C 0.007919 0.014508 -0.003132 0.001116 0.009316 0.026279 16 C -0.002510 0.027813 0.000862 -0.000208 -0.003733 0.002108 17 C -0.000061 -0.024761 -0.000063 -0.000024 0.001088 0.003488 18 C -0.000058 0.002240 0.000011 0.000000 0.000070 -0.000244 19 C 0.000269 -0.003526 0.000020 -0.000005 -0.002530 0.000368 20 C 0.001312 -0.025226 0.000356 -0.000090 0.006730 -0.004186 21 H -0.000002 0.000636 -0.000001 0.000000 0.000081 -0.000002 22 H 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000009 0.000000 0.000000 0.000000 -0.000000 25 H 0.000004 0.000402 0.000003 0.000000 0.000003 0.000025 26 O 0.000551 0.024603 0.000513 -0.000293 -0.028294 0.000828 27 H -0.000061 -0.035302 0.000818 0.000291 0.037317 -0.000015 28 H 0.000053 -0.009818 -0.000458 0.000016 -0.001131 0.005636 13 14 15 16 17 18 1 C 0.025597 -0.145697 -10.666172 3.119745 -0.973814 0.246220 2 C 0.437371 0.508268 -0.366179 -0.466021 0.029915 -0.009831 3 C -0.070624 -0.079582 -0.086394 -0.018278 0.023315 0.003849 4 C -0.003959 -0.002655 -0.326874 -0.023064 0.017601 0.001773 5 O 0.005655 0.000632 -0.010088 0.006839 0.000624 0.000082 6 H -0.000557 0.000020 0.000023 -0.001180 0.000044 -0.000003 7 O 0.000599 -0.000597 0.007919 -0.002510 -0.000061 -0.000058 8 C 0.015991 -0.005683 0.014508 0.027813 -0.024761 0.002240 9 O -0.000362 0.000374 -0.003132 0.000862 -0.000063 0.000011 10 H 0.000031 -0.000032 0.001116 -0.000208 -0.000024 0.000000 11 O 0.000345 -0.005157 0.009316 -0.003733 0.001088 0.000070 12 H -0.004983 0.006348 0.026279 0.002108 0.003488 -0.000244 13 H 0.540373 -0.027464 -0.091906 -0.001809 -0.021215 0.007054 14 H -0.027464 0.511247 0.087578 0.010763 0.005696 -0.001708 15 C -0.091906 0.087578 19.485038 -3.559160 1.170847 -0.811378 16 C -0.001809 0.010763 -3.559160 10.146222 -1.296871 0.377331 17 C -0.021215 0.005696 1.170847 -1.296871 6.746665 0.129339 18 C 0.007054 -0.001708 -0.811378 0.377331 0.129339 5.276418 19 C -0.013364 0.004195 1.435246 -0.802600 0.775867 0.144788 20 C 0.055099 -0.030983 -0.603450 -1.890009 -0.593988 0.309545 21 H 0.000217 0.000017 -0.055116 0.059081 -0.021028 0.033490 22 H 0.000003 -0.000001 0.032970 -0.012585 0.028536 -0.081904 23 H -0.000000 0.000000 -0.008507 0.032022 -0.083604 0.440204 24 H 0.000038 -0.000001 0.010770 -0.038339 0.413120 -0.064144 25 H 0.000364 -0.000038 -0.047771 0.410241 -0.078969 0.021482 26 O 0.007030 -0.000696 -0.208892 0.107065 -0.012539 -0.000908 27 H -0.000312 0.000369 -0.011547 -0.012135 0.003958 -0.000444 28 H 0.000967 0.005755 -0.356855 0.102501 0.033794 -0.000797 19 20 21 22 23 24 1 C -1.196740 -0.302246 0.046300 -0.001340 0.002395 0.004499 2 C 0.040384 0.578926 -0.020573 0.001224 -0.000599 -0.000813 3 C -0.014429 0.017435 -0.001124 -0.000125 0.000016 0.000012 4 C -0.006519 0.057660 -0.000169 0.000022 -0.000002 0.000003 5 O -0.000197 -0.001783 0.000000 -0.000000 0.000000 0.000000 6 H -0.000008 0.000385 0.000000 0.000000 0.000000 0.000000 7 O 0.000269 0.001312 -0.000002 0.000000 -0.000000 -0.000000 8 C -0.003526 -0.025226 0.000636 -0.000005 -0.000001 0.000009 9 O 0.000020 0.000356 -0.000001 0.000000 -0.000000 0.000000 10 H -0.000005 -0.000090 0.000000 0.000000 -0.000000 0.000000 11 O -0.002530 0.006730 0.000081 0.000000 -0.000000 0.000000 12 H 0.000368 -0.004186 -0.000002 0.000000 -0.000000 -0.000000 13 H -0.013364 0.055099 0.000217 0.000003 -0.000000 0.000038 14 H 0.004195 -0.030983 0.000017 -0.000001 0.000000 -0.000001 15 C 1.435246 -0.603450 -0.055116 0.032970 -0.008507 0.010770 16 C -0.802600 -1.890009 0.059081 -0.012585 0.032022 -0.038339 17 C 0.775867 -0.593988 -0.021028 0.028536 -0.083604 0.413120 18 C 0.144788 0.309545 0.033490 -0.081904 0.440204 -0.064144 19 C 6.792612 -1.176141 -0.106602 0.438777 -0.079208 0.023385 20 C -1.176141 9.463925 0.419768 -0.071499 0.033394 -0.013553 21 H -0.106602 0.419768 0.543756 -0.005447 -0.000405 0.000093 22 H 0.438777 -0.071499 -0.005447 0.592901 -0.005797 -0.000426 23 H -0.079208 0.033394 -0.000405 -0.005797 0.594349 -0.005638 24 H 0.023385 -0.013553 0.000093 -0.000426 -0.005638 0.594771 25 H -0.007259 0.028880 -0.000411 0.000111 -0.000462 -0.006234 26 O 0.027432 -0.180197 -0.006357 0.000116 0.000006 0.000016 27 H -0.012734 0.024886 -0.001701 -0.000001 0.000000 -0.000002 28 H -0.007314 -0.069057 -0.000618 0.000029 -0.000001 -0.000044 25 26 27 28 1 C -0.006214 0.539137 0.025101 0.506641 2 C 0.016577 -0.082479 -0.021671 0.119865 3 C -0.008403 -0.035258 0.021451 -0.058436 4 C -0.000012 0.011788 0.003193 0.030553 5 O -0.000045 0.000133 -0.000017 0.000022 6 H 0.000001 0.000003 -0.000002 -0.000005 7 O 0.000004 0.000551 -0.000061 0.000053 8 C 0.000402 0.024603 -0.035302 -0.009818 9 O 0.000003 0.000513 0.000818 -0.000458 10 H 0.000000 -0.000293 0.000291 0.000016 11 O 0.000003 -0.028294 0.037317 -0.001131 12 H 0.000025 0.000828 -0.000015 0.005636 13 H 0.000364 0.007030 -0.000312 0.000967 14 H -0.000038 -0.000696 0.000369 0.005755 15 C -0.047771 -0.208892 -0.011547 -0.356855 16 C 0.410241 0.107065 -0.012135 0.102501 17 C -0.078969 -0.012539 0.003958 0.033794 18 C 0.021482 -0.000908 -0.000444 -0.000797 19 C -0.007259 0.027432 -0.012734 -0.007314 20 C 0.028880 -0.180197 0.024886 -0.069057 21 H -0.000411 -0.006357 -0.001701 -0.000618 22 H 0.000111 0.000116 -0.000001 0.000029 23 H -0.000462 0.000006 0.000000 -0.000001 24 H -0.006234 0.000016 -0.000002 -0.000044 25 H 0.595800 0.000376 -0.000065 0.003773 26 O 0.000376 8.046950 0.266722 -0.044678 27 H -0.000065 0.266722 0.398513 -0.002196 28 H 0.003773 -0.044678 -0.002196 0.663251 Mulliken charges: 1 1 C -0.496990 2 C -0.083536 3 C -0.111745 4 C 0.332260 5 O -0.371907 6 H 0.304719 7 O -0.419627 8 C 0.502998 9 O -0.388439 10 H 0.312099 11 O -0.491034 12 H 0.139954 13 H 0.139822 14 H 0.159033 15 C 0.931812 16 C -0.274091 17 C -0.276960 18 C -0.022476 19 C -0.254166 20 C -0.035895 21 H 0.116119 22 H 0.084441 23 H 0.081839 24 H 0.082476 25 H 0.077840 26 O -0.432680 27 H 0.315583 28 H 0.078551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.418439 2 C 0.215319 3 C 0.028209 4 C 0.332260 5 O -0.067188 7 O -0.419627 8 C 0.502998 9 O -0.076340 11 O -0.491034 15 C 0.931812 16 C -0.196251 17 C -0.194484 18 C 0.059363 19 C -0.169725 20 C 0.080224 26 O -0.117096 Electronic spatial extent (au): = 4534.8571 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6450 Y= -2.5498 Z= 1.6294 Tot= 3.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8763 YY= -92.1295 ZZ= -95.6178 XY= 4.5264 XZ= 8.2231 YZ= -0.8606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3316 YY= -0.9216 ZZ= -4.4099 XY= 4.5264 XZ= 8.2231 YZ= -0.8606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.1406 YYY= -39.7324 ZZZ= 5.8743 XYY= 50.2435 XXY= 8.4401 XXZ= 11.0809 XZZ= 4.2752 YZZ= 6.8594 YYZ= -3.9410 XYZ= 18.7876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.2239 YYYY= -936.2481 ZZZZ= -396.8756 XXXY= 178.8976 XXXZ= 161.2166 YYYX= -89.6806 YYYZ= 30.6336 ZZZX= 23.5056 ZZZY= -9.9279 XXYY= -795.6244 XXZZ= -862.4773 YYZZ= -232.6690 XXYZ= -13.3345 YYXZ= -5.2304 ZZXY= 12.2871 N-N= 1.082611878180D+03 E-N=-4.043704153281D+03 KE= 7.997984587949D+02 B after Tr= -0.039254 0.431587 0.118409 Rot= 0.991875 -0.113418 0.022880 -0.052893 Ang= -14.62 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 O,8,B8,3,A7,2,D6,0 H,9,B9,8,A8,3,D7,0 O,8,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,17,A23,18,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54982176 B2=1.54613417 B3=1.52404665 B4=1.35088523 B5=0.97098962 B6=1.20151471 B7=1.52007756 B8=1.34346707 B9=0.9707783 B10=1.20695961 B11=1.09361388 B12=1.09138913 B13=1.09240815 B14=1.5188428 B15=1.39556089 B16=1.39011025 B17=1.39170887 B18=1.39067365 B19=1.39351282 B20=1.08175534 B21=1.08387052 B22=1.08358108 B23=1.08376158 B24=1.08571323 B25=1.41653438 B26=0.96967499 B27=1.10132043 A1=115.91593865 A2=108.42547252 A3=111.49074159 A4=107.14470455 A5=125.03504902 A6=115.41777706 A7=111.23849118 A8=107.67982781 A9=126.30151632 A10=109.31737489 A11=108.08676575 A12=108.83812925 A13=110.45662063 A14=119.89924611 A15=120.78658211 A16=119.9827927 A17=119.54225726 A18=118.92747612 A19=119.05827036 A20=119.6302871 A21=120.18414372 A22=120.14804312 A23=119.46836167 A24=112.61689457 A25=108.68580172 A26=107.99628076 D1=169.85151525 D2=-91.33707474 D3=176.21513687 D4=85.78473943 D5=-67.60990348 D6=179.67624925 D7=179.05347132 D8=1.2633935 D9=52.72739442 D10=119.30634674 D11=-124.68293947 D12=-152.41964096 D13=82.88077379 D14=-177.98770874 D15=-0.25060744 D16=-0.21803562 D17=0.64378305 D18=178.3627873 D19=179.81010868 D20=-179.68702631 D21=179.19663221 D22=179.17957411 D23=86.00889515 D24=-37.28262168 D25=-35.27793506 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O5\ESSELMAN\21-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H12O5\\0,1\C,-0.20945425 04,-0.9321151972,0.0723783706\C,0.0831759424,-0.3804553704,1.490823467 9\C,1.5762806165,-0.2523147644,1.8712827834\C,1.6756937623,0.530748212 2,3.1749881139\O,1.810753371,1.8554807151,2.9475378982\H,1.8069187796, 2.2962988043,3.8126884966\O,1.5912181123,0.0535127314,4.2744187658\C,2 .3253975126,-1.5659917744,2.0252710239\O,3.6125612126,-1.3572315473,2. 3485859372\H,4.0359685304,-2.225089794,2.4483798139\O,1.870778167,-2.6 71587339,1.8587441557\H,2.098439309,0.3200884995,1.0994692532\H,-0.339 6798367,0.6234534707,1.5578328573\H,-0.4390039776,-0.9988769763,2.2244 708009\C,-1.5396353704,-0.4057191904,-0.4379243811\C,-1.6079899854,0.8 57456679,-1.0272499058\C,-2.8225658839,1.3745484379,-1.4629424523\C,-3 .9882507663,0.6281644816,-1.3182243329\C,-3.9261474105,-0.6353932455,- 0.7406966387\C,-2.7093744676,-1.1510881477,-0.303709862\H,-2.654744845 4,-2.1413001377,0.1283670148\H,-4.8282455805,-1.2265548882,-0.63335556 87\H,-4.9359891766,1.0259586676,-1.6612981404\H,-2.8576537941,2.354963 833,-1.9234787127\H,-0.7017863626,1.4413093009,-1.1564177229\O,-0.2399 673328,-2.3478022041,0.0340522133\H,0.4418171088,-2.6895586369,0.63291 95686\H,0.5738267671,-0.5591340182,-0.6060481712\\Version=ES64L-G16Rev C.01\State=1-A\HF=-802.804393\RMSD=3.705e-09\RMSF=5.601e-06\Dipole=0.8 141923,1.0710093,0.1619068\Quadrupole=7.6418401,-0.1916827,-7.4501575, -2.0773676,1.0463114,-0.4445579\PG=C01 [X(C11H12O5)]\\@ The archive entry for this job was punched. ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 17 hours 44 minutes 26.1 seconds. Elapsed time: 0 days 1 hours 7 minutes 2.7 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 21:28:53 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-1704971/395171/Gau-869488.chk" -------- C11H12O5 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2094542504,-0.9321151972,0.0723783706 C,0,0.0831759424,-0.3804553704,1.4908234679 C,0,1.5762806165,-0.2523147644,1.8712827834 C,0,1.6756937623,0.5307482122,3.1749881139 O,0,1.810753371,1.8554807151,2.9475378982 H,0,1.8069187796,2.2962988043,3.8126884966 O,0,1.5912181123,0.0535127314,4.2744187658 C,0,2.3253975126,-1.5659917744,2.0252710239 O,0,3.6125612126,-1.3572315473,2.3485859372 H,0,4.0359685304,-2.225089794,2.4483798139 O,0,1.870778167,-2.671587339,1.8587441557 H,0,2.098439309,0.3200884995,1.0994692532 H,0,-0.3396798367,0.6234534707,1.5578328573 H,0,-0.4390039776,-0.9988769763,2.2244708009 C,0,-1.5396353704,-0.4057191904,-0.4379243811 C,0,-1.6079899854,0.857456679,-1.0272499058 C,0,-2.8225658839,1.3745484379,-1.4629424523 C,0,-3.9882507663,0.6281644816,-1.3182243329 C,0,-3.9261474105,-0.6353932455,-0.7406966387 C,0,-2.7093744676,-1.1510881477,-0.303709862 H,0,-2.6547448454,-2.1413001377,0.1283670148 H,0,-4.8282455805,-1.2265548882,-0.6333555687 H,0,-4.9359891766,1.0259586676,-1.6612981404 H,0,-2.8576537941,2.354963833,-1.9234787127 H,0,-0.7017863626,1.4413093009,-1.1564177229 O,0,-0.2399673328,-2.3478022041,0.0340522133 H,0,0.4418171088,-2.6895586369,0.6329195686 H,0,0.5738267671,-0.5591340182,-0.6060481712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5498 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5188 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4165 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5461 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0914 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.524 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5201 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3509 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.2015 calculate D2E/DX2 analytically ! ! R13 R(5,6) 0.971 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3435 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.207 calculate D2E/DX2 analytically ! ! R16 R(9,10) 0.9708 calculate D2E/DX2 analytically ! ! R17 R(11,26) 2.8088 calculate D2E/DX2 analytically ! ! R18 R(11,27) 1.8828 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3956 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.3935 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3901 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.0857 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.3917 calculate D2E/DX2 analytically ! ! R24 R(17,24) 1.0838 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.3919 calculate D2E/DX2 analytically ! ! R28 R(19,22) 1.0839 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.0818 calculate D2E/DX2 analytically ! ! R30 R(26,27) 0.9697 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.4566 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 112.6169 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 107.9963 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 108.5671 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 107.3695 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.7014 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9159 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.0868 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 108.8381 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 106.4283 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.0764 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 107.1153 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.4255 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 115.4178 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.3174 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.9799 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 107.6763 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.7699 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4907 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 125.035 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 123.4082 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.1447 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 111.2385 calculate D2E/DX2 analytically ! ! A24 A(3,8,11) 126.3015 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 122.4404 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.6798 calculate D2E/DX2 analytically ! ! A27 A(8,11,26) 105.4911 calculate D2E/DX2 analytically ! ! A28 A(8,11,27) 112.6094 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 119.8992 calculate D2E/DX2 analytically ! ! A30 A(1,15,20) 121.1588 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 118.9275 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 120.7866 calculate D2E/DX2 analytically ! ! A33 A(15,16,25) 119.7426 calculate D2E/DX2 analytically ! ! A34 A(17,16,25) 119.4684 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 119.9828 calculate D2E/DX2 analytically ! ! A36 A(16,17,24) 119.8666 calculate D2E/DX2 analytically ! ! A37 A(18,17,24) 120.148 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 119.5423 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 120.1841 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 120.2715 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 120.4006 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 119.9684 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 119.6303 calculate D2E/DX2 analytically ! ! A44 A(15,20,19) 120.357 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 119.0583 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 120.5761 calculate D2E/DX2 analytically ! ! A47 A(1,26,11) 94.6714 calculate D2E/DX2 analytically ! ! A48 A(1,26,27) 108.6858 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -152.4196 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -33.1133 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 82.8974 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 86.0089 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,13) -154.6848 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,14) -38.674 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) -35.2779 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,13) 84.0284 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,14) -159.9609 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 82.8808 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) -95.7195 calculate D2E/DX2 analytically ! ! D12 D(26,1,15,16) -153.1819 calculate D2E/DX2 analytically ! ! D13 D(26,1,15,20) 28.2178 calculate D2E/DX2 analytically ! ! D14 D(28,1,15,16) -34.6475 calculate D2E/DX2 analytically ! ! D15 D(28,1,15,20) 146.7522 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,11) -37.8238 calculate D2E/DX2 analytically ! ! D17 D(2,1,26,27) -37.2826 calculate D2E/DX2 analytically ! ! D18 D(15,1,26,11) -160.4625 calculate D2E/DX2 analytically ! ! D19 D(15,1,26,27) -159.9213 calculate D2E/DX2 analytically ! ! D20 D(28,1,26,11) 82.4865 calculate D2E/DX2 analytically ! ! D21 D(28,1,26,27) 83.0277 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 169.8515 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) -67.6099 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,12) 52.7274 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) 49.644 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,8) 172.1825 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,12) -67.4802 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) -66.1053 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,8) 56.4332 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,12) 176.7705 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -91.3371 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,7) 85.7847 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,5) 142.2928 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,7) -40.5854 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) 26.8351 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,7) -156.0431 calculate D2E/DX2 analytically ! ! D37 D(2,3,8,9) 179.6762 calculate D2E/DX2 analytically ! ! D38 D(2,3,8,11) 1.2634 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,9) -58.081 calculate D2E/DX2 analytically ! ! D40 D(4,3,8,11) 123.5061 calculate D2E/DX2 analytically ! ! D41 D(12,3,8,9) 57.9592 calculate D2E/DX2 analytically ! ! D42 D(12,3,8,11) -120.4537 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 176.2151 calculate D2E/DX2 analytically ! ! D44 D(7,4,5,6) -0.9618 calculate D2E/DX2 analytically ! ! D45 D(3,8,9,10) 179.0535 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -2.4621 calculate D2E/DX2 analytically ! ! D47 D(3,8,11,26) 26.6893 calculate D2E/DX2 analytically ! ! D48 D(3,8,11,27) 27.5961 calculate D2E/DX2 analytically ! ! D49 D(9,8,11,26) -151.5577 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,27) -150.651 calculate D2E/DX2 analytically ! ! D51 D(8,11,26,1) -8.8377 calculate D2E/DX2 analytically ! ! D52 D(1,15,16,17) -177.9877 calculate D2E/DX2 analytically ! ! D53 D(1,15,16,25) 2.5837 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,17) 0.6438 calculate D2E/DX2 analytically ! ! D55 D(20,15,16,25) -178.7848 calculate D2E/DX2 analytically ! ! D56 D(1,15,20,19) 178.0397 calculate D2E/DX2 analytically ! ! D57 D(1,15,20,21) -3.0236 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) -0.5739 calculate D2E/DX2 analytically ! ! D59 D(16,15,20,21) 178.3628 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -0.2506 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,24) -179.6669 calculate D2E/DX2 analytically ! ! D62 D(25,16,17,18) 179.1796 calculate D2E/DX2 analytically ! ! D63 D(25,16,17,24) -0.2368 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) -0.218 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,23) -179.687 calculate D2E/DX2 analytically ! ! D66 D(24,17,18,19) 179.1966 calculate D2E/DX2 analytically ! ! D67 D(24,17,18,23) -0.2724 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,20) 0.286 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,22) -179.4088 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 179.7545 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,22) 0.0598 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,15) 0.1143 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -178.8061 calculate D2E/DX2 analytically ! ! D74 D(22,19,20,15) 179.8101 calculate D2E/DX2 analytically ! ! D75 D(22,19,20,21) 0.8897 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 -0.209454 -0.932115 0.072378 2 6 0 0.083176 -0.380455 1.490823 3 6 0 1.576281 -0.252315 1.871283 4 6 0 1.675694 0.530748 3.174988 5 8 0 1.810753 1.855481 2.947538 6 1 0 1.806919 2.296299 3.812688 7 8 0 1.591218 0.053513 4.274419 8 6 0 2.325398 -1.565992 2.025271 9 8 0 3.612561 -1.357232 2.348586 10 1 0 4.035969 -2.225090 2.448380 11 8 0 1.870778 -2.671587 1.858744 12 1 0 2.098439 0.320088 1.099469 13 1 0 -0.339680 0.623453 1.557833 14 1 0 -0.439004 -0.998877 2.224471 15 6 0 -1.539635 -0.405719 -0.437924 16 6 0 -1.607990 0.857457 -1.027250 17 6 0 -2.822566 1.374548 -1.462942 18 6 0 -3.988251 0.628164 -1.318224 19 6 0 -3.926147 -0.635393 -0.740697 20 6 0 -2.709374 -1.151088 -0.303710 21 1 0 -2.654745 -2.141300 0.128367 22 1 0 -4.828246 -1.226555 -0.633356 23 1 0 -4.935989 1.025959 -1.661298 24 1 0 -2.857654 2.354964 -1.923479 25 1 0 -0.701786 1.441309 -1.156418 26 8 0 -0.239967 -2.347802 0.034052 27 1 0 0.441817 -2.689559 0.632920 28 1 0 0.573827 -0.559134 -0.606048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549822 0.000000 3 C 2.624316 1.546134 0.000000 4 C 3.914069 2.490545 1.524047 0.000000 5 O 4.485362 3.178986 2.378257 1.350885 0.000000 6 H 5.336510 3.940477 3.212115 1.881768 0.970990 7 O 4.676647 3.195453 2.422564 1.201515 2.248532 8 C 3.262064 2.592043 1.520078 2.477959 3.580769 9 O 4.468741 3.761171 2.365396 2.828226 3.731859 10 H 5.033963 4.465888 3.205456 3.700473 4.674591 11 O 3.247188 2.929193 2.437163 3.467782 4.656546 12 H 2.819451 2.169149 1.093614 2.128584 2.419824 13 H 2.154838 1.091389 2.129818 2.585637 2.841397 14 H 2.165330 1.092408 2.177951 2.777622 3.705616 15 C 1.518843 2.520758 3.881353 4.926302 5.272522 16 C 2.523421 3.276150 4.446646 5.343044 5.336928 17 C 3.808708 4.499790 5.754441 6.515884 6.414926 18 C 4.318281 5.048225 6.473964 7.230402 7.302841 19 C 3.816142 4.595579 6.102942 6.933477 7.260823 20 C 2.537517 3.407721 4.889297 5.844548 6.327845 21 H 2.728499 3.528891 4.950515 5.930804 6.622889 22 H 4.681665 5.417572 6.945525 7.739045 8.148500 23 H 5.401835 6.091460 7.518163 8.206659 8.212674 24 H 4.669186 5.271476 6.392018 7.062108 6.765376 25 H 2.717623 3.308002 4.150292 5.024202 4.829787 26 O 1.416534 2.469222 3.326446 4.671326 5.510122 27 H 1.956264 2.489293 2.959849 4.284267 5.280987 28 H 1.101320 2.160911 2.690022 4.086342 4.470831 6 7 8 9 10 6 H 0.000000 7 O 2.299959 0.000000 8 C 4.287303 2.867138 0.000000 9 O 4.330384 3.128076 1.343467 0.000000 10 H 5.222352 3.808314 1.881352 0.970778 0.000000 11 O 5.338714 3.652370 1.206960 2.236355 2.288030 12 H 3.369266 3.226242 2.113272 2.581910 3.471529 13 H 3.534214 3.381278 3.480633 4.490948 5.296562 14 H 4.292411 3.071093 2.828995 4.069275 4.645332 15 C 6.047151 5.676206 4.727795 5.934235 6.536683 16 C 6.095644 6.244113 5.537375 6.599641 7.310018 17 C 7.079127 7.358256 6.878658 7.962489 8.677288 18 C 7.917887 7.920755 7.473650 8.669466 9.312167 19 C 7.886456 7.487810 6.899160 8.179049 8.723109 20 C 7.016133 6.395735 5.562843 6.858866 7.363907 21 H 7.291979 6.327334 5.360135 6.695018 7.082028 22 H 8.729445 8.181341 7.639249 8.953003 9.437609 23 H 8.777534 8.875969 8.546153 9.738402 10.390130 24 H 7.393598 7.968881 7.604639 8.596198 9.360132 25 H 5.631752 6.056223 5.322673 6.223381 6.991664 26 O 6.327362 5.205791 3.340251 4.602203 4.911992 27 H 6.069037 4.701710 2.597868 3.843465 4.053338 28 H 5.403633 5.022885 3.317469 4.312856 4.908295 11 12 13 14 15 11 O 0.000000 12 H 3.094907 0.000000 13 H 3.979192 2.499310 0.000000 14 H 2.875206 3.073096 1.756766 0.000000 15 C 4.694653 4.015715 2.546004 2.941356 0.000000 16 C 5.734539 4.306892 2.888948 3.922523 1.395561 17 C 7.030810 5.647489 3.981702 4.991145 2.421967 18 C 7.437050 6.556520 4.645837 5.272106 2.799922 19 C 6.671396 6.371405 4.441923 4.591787 2.416580 20 C 5.288282 5.219995 3.497112 3.401389 1.393513 21 H 4.873989 5.440058 3.879015 3.257037 2.139251 22 H 7.292160 7.305734 5.326449 5.242561 3.395132 23 H 8.508503 7.589682 5.625911 6.278697 3.883499 24 H 7.869530 6.151568 4.632262 5.856928 3.400796 25 H 5.711848 3.766620 2.857825 4.177795 2.151683 26 O 2.808840 3.704173 3.340690 2.580145 2.384027 27 H 1.882790 3.466993 3.527358 2.483402 3.207613 28 H 3.495675 2.450768 2.629713 3.038262 2.125682 16 17 18 19 20 16 C 0.000000 17 C 1.390110 0.000000 18 C 2.408917 1.391709 0.000000 19 C 2.772105 2.404038 1.390674 0.000000 20 C 2.402251 2.781272 2.414644 1.391918 0.000000 21 H 3.379895 3.862851 3.397175 2.153948 1.081755 22 H 3.855944 3.387728 2.148167 1.083871 2.145688 23 H 3.392048 2.151143 1.083581 2.151134 3.397115 24 H 2.146489 1.083762 2.150911 3.388641 3.864976 25 H 1.085713 2.143856 3.389430 3.857722 3.387926 26 O 3.643011 4.771447 4.973395 4.137693 2.764811 27 H 4.420316 5.618345 5.868539 5.018519 3.629625 28 H 2.635235 4.001110 4.767539 4.502634 3.349810 21 22 23 24 25 21 H 0.000000 22 H 2.478121 0.000000 23 H 4.294008 2.478324 0.000000 24 H 4.946477 4.286598 2.480821 0.000000 25 H 4.277828 4.941534 4.284378 2.463922 0.000000 26 O 2.425425 4.770212 6.025703 5.727147 3.998482 27 H 3.184942 5.614035 6.927431 6.547434 4.644742 28 H 3.669644 5.443214 5.829592 4.690698 2.435543 26 27 28 26 O 0.000000 27 H 0.969675 0.000000 28 H 2.066718 2.468031 0.000000 Stoichiometry C11H12O5 Framework group C1[X(C11H12O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611176 0.741317 0.474646 2 6 0 0.384897 -0.163092 -0.294659 3 6 0 1.804087 -0.271681 0.309194 4 6 0 2.554021 -1.380537 -0.419336 5 8 0 2.400270 -2.571391 0.199629 6 1 0 2.849102 -3.237572 -0.345873 7 8 0 3.163907 -1.242058 -1.445250 8 6 0 2.633394 1.001278 0.259590 9 8 0 3.844285 0.815041 0.810917 10 1 0 4.332929 1.650733 0.738417 11 8 0 2.279361 2.068066 -0.180155 12 1 0 1.728377 -0.558131 1.361908 13 1 0 -0.021290 -1.175922 -0.312473 14 1 0 0.443322 0.178127 -1.330763 15 6 0 -2.038149 0.274276 0.245508 16 6 0 -2.558650 -0.771996 1.008385 17 6 0 -3.847911 -1.241833 0.785972 18 6 0 -4.637576 -0.664173 -0.203772 19 6 0 -4.128885 0.385291 -0.961289 20 6 0 -2.837236 0.853605 -0.738217 21 1 0 -2.445511 1.682322 -1.312651 22 1 0 -4.741297 0.846596 -1.727398 23 1 0 -5.644798 -1.024469 -0.376512 24 1 0 -4.239089 -2.051552 1.390846 25 1 0 -1.954686 -1.219812 1.791623 26 8 0 -0.515739 2.102731 0.095157 27 1 0 0.416361 2.315535 -0.066625 28 1 0 -0.401004 0.640306 1.550997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010499 0.2703295 0.2342111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.6118781805 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 504 RedAO= T EigKep= 1.32D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395171/Gau-869488.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) = -802.804393002 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 504 NOA= 59 NOB= 59 NVA= 445 NVB= 445 **** Warning!!: The largest alpha MO coefficient is 0.14005886D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.02D-14 1.15D-09 XBig12= 1.53D+02 4.62D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.02D-14 1.15D-09 XBig12= 3.81D+01 1.20D+00. 84 vectors produced by pass 2 Test12= 3.02D-14 1.15D-09 XBig12= 4.73D-01 7.36D-02. 84 vectors produced by pass 3 Test12= 3.02D-14 1.15D-09 XBig12= 2.36D-03 4.35D-03. 84 vectors produced by pass 4 Test12= 3.02D-14 1.15D-09 XBig12= 7.25D-06 3.06D-04. 81 vectors produced by pass 5 Test12= 3.02D-14 1.15D-09 XBig12= 1.20D-08 7.24D-06. 29 vectors produced by pass 6 Test12= 3.02D-14 1.15D-09 XBig12= 1.50D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.15D-09 XBig12= 2.02D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 87 vectors. Isotropic polarizability for W= 0.000000 146.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20465 -19.20037 -19.15354 -19.14211 -19.11442 Alpha occ. eigenvalues -- -10.34436 -10.33625 -10.23812 -10.23393 -10.19891 Alpha occ. eigenvalues -- -10.18170 -10.17597 -10.17539 -10.17357 -10.17299 Alpha occ. eigenvalues -- -10.16927 -1.15081 -1.13995 -1.06133 -1.05280 Alpha occ. eigenvalues -- -1.02323 -0.86318 -0.84468 -0.77835 -0.74948 Alpha occ. eigenvalues -- -0.72697 -0.68585 -0.65550 -0.61187 -0.60867 Alpha occ. eigenvalues -- -0.58467 -0.55243 -0.53883 -0.53243 -0.51831 Alpha occ. eigenvalues -- -0.51118 -0.50054 -0.48469 -0.47238 -0.46295 Alpha occ. eigenvalues -- -0.45621 -0.44659 -0.43761 -0.43031 -0.42316 Alpha occ. eigenvalues -- -0.42188 -0.39963 -0.38685 -0.36860 -0.36528 Alpha occ. eigenvalues -- -0.35815 -0.35436 -0.34596 -0.33979 -0.31947 Alpha occ. eigenvalues -- -0.30650 -0.28160 -0.25763 -0.25019 Alpha virt. eigenvalues -- -0.04294 -0.03059 -0.01860 -0.01491 -0.01146 Alpha virt. eigenvalues -- -0.00468 0.00512 0.01498 0.02691 0.03131 Alpha virt. eigenvalues -- 0.04015 0.04308 0.04859 0.05559 0.05715 Alpha virt. eigenvalues -- 0.06364 0.07067 0.07414 0.08305 0.08431 Alpha virt. eigenvalues -- 0.09400 0.09446 0.10275 0.11049 0.11341 Alpha virt. eigenvalues -- 0.11556 0.12271 0.12726 0.13154 0.13629 Alpha virt. eigenvalues -- 0.14171 0.14606 0.14912 0.15478 0.15621 Alpha virt. eigenvalues -- 0.16123 0.16381 0.17000 0.17123 0.17813 Alpha virt. eigenvalues -- 0.18075 0.18179 0.18503 0.19420 0.20144 Alpha virt. eigenvalues -- 0.20276 0.20676 0.21066 0.21107 0.21190 Alpha virt. eigenvalues -- 0.22033 0.22409 0.23034 0.23373 0.23571 Alpha virt. eigenvalues -- 0.23886 0.24164 0.24276 0.24622 0.24770 Alpha virt. eigenvalues -- 0.25249 0.26110 0.26472 0.26936 0.27219 Alpha virt. eigenvalues -- 0.27378 0.28104 0.28176 0.28731 0.29225 Alpha virt. eigenvalues -- 0.29593 0.30298 0.30676 0.31038 0.31674 Alpha virt. eigenvalues -- 0.32083 0.32618 0.33390 0.33421 0.33932 Alpha virt. eigenvalues -- 0.34217 0.34342 0.35234 0.36275 0.36280 Alpha virt. eigenvalues -- 0.36998 0.37376 0.39007 0.39625 0.40433 Alpha virt. eigenvalues -- 0.41982 0.44575 0.45271 0.45893 0.46280 Alpha virt. eigenvalues -- 0.47567 0.48460 0.49060 0.50342 0.50453 Alpha virt. eigenvalues -- 0.51388 0.51730 0.52193 0.52483 0.52756 Alpha virt. eigenvalues -- 0.53104 0.54104 0.54476 0.55864 0.56645 Alpha virt. eigenvalues -- 0.57588 0.58274 0.59359 0.60684 0.60947 Alpha virt. eigenvalues -- 0.61771 0.62413 0.62964 0.63285 0.64026 Alpha virt. eigenvalues -- 0.64556 0.64862 0.65428 0.66646 0.67387 Alpha virt. eigenvalues -- 0.67802 0.68553 0.69043 0.69527 0.70560 Alpha virt. eigenvalues -- 0.70770 0.71396 0.71736 0.72151 0.73092 Alpha virt. eigenvalues -- 0.74421 0.74977 0.75267 0.76259 0.77486 Alpha virt. eigenvalues -- 0.78515 0.80620 0.80815 0.81580 0.81772 Alpha virt. eigenvalues -- 0.82107 0.82681 0.83471 0.84227 0.84870 Alpha virt. eigenvalues -- 0.85187 0.85506 0.86706 0.88331 0.89577 Alpha virt. eigenvalues -- 0.92241 0.93541 0.95775 0.96303 0.97819 Alpha virt. eigenvalues -- 0.99520 1.01733 1.02056 1.02919 1.03202 Alpha virt. eigenvalues -- 1.03854 1.04774 1.05924 1.06896 1.07987 Alpha virt. eigenvalues -- 1.08545 1.09259 1.10631 1.11288 1.12210 Alpha virt. eigenvalues -- 1.13043 1.13212 1.13560 1.14347 1.15981 Alpha virt. eigenvalues -- 1.17002 1.17446 1.17906 1.19385 1.19801 Alpha virt. eigenvalues -- 1.20961 1.21639 1.22352 1.23919 1.24658 Alpha virt. eigenvalues -- 1.26319 1.27033 1.28764 1.29448 1.29622 Alpha virt. eigenvalues -- 1.32118 1.32561 1.32773 1.33883 1.34315 Alpha virt. eigenvalues -- 1.35091 1.35680 1.35985 1.38151 1.39233 Alpha virt. eigenvalues -- 1.40264 1.42030 1.43317 1.44590 1.47241 Alpha virt. eigenvalues -- 1.49137 1.50012 1.51504 1.52043 1.52136 Alpha virt. eigenvalues -- 1.53195 1.53904 1.54908 1.56105 1.57253 Alpha virt. eigenvalues -- 1.58227 1.59325 1.60838 1.61624 1.63216 Alpha virt. eigenvalues -- 1.64236 1.66061 1.66972 1.68256 1.68586 Alpha virt. eigenvalues -- 1.69767 1.71499 1.74227 1.76168 1.77249 Alpha virt. eigenvalues -- 1.78199 1.79200 1.80013 1.82539 1.84830 Alpha virt. eigenvalues -- 1.86778 1.90105 1.91855 1.93494 1.94826 Alpha virt. eigenvalues -- 1.94867 1.96682 1.99169 2.00939 2.02365 Alpha virt. eigenvalues -- 2.03236 2.07496 2.09200 2.10949 2.13641 Alpha virt. eigenvalues -- 2.16148 2.17352 2.19105 2.20520 2.21612 Alpha virt. eigenvalues -- 2.23337 2.24973 2.28382 2.29122 2.32716 Alpha virt. eigenvalues -- 2.34221 2.34457 2.35038 2.36384 2.37834 Alpha virt. eigenvalues -- 2.38899 2.40027 2.45612 2.48649 2.49989 Alpha virt. eigenvalues -- 2.52079 2.53937 2.56764 2.59353 2.61094 Alpha virt. eigenvalues -- 2.62254 2.64908 2.66784 2.67449 2.67876 Alpha virt. eigenvalues -- 2.68613 2.68701 2.73222 2.73975 2.75311 Alpha virt. eigenvalues -- 2.77337 2.77652 2.80431 2.82532 2.84414 Alpha virt. eigenvalues -- 2.84942 2.85979 2.87422 2.90386 2.91254 Alpha virt. eigenvalues -- 2.91903 2.93024 2.95423 2.98121 2.98777 Alpha virt. eigenvalues -- 3.02293 3.05493 3.07456 3.08393 3.09450 Alpha virt. eigenvalues -- 3.10826 3.12520 3.14368 3.17610 3.18726 Alpha virt. eigenvalues -- 3.20341 3.23624 3.26585 3.29521 3.30125 Alpha virt. eigenvalues -- 3.31152 3.31414 3.31923 3.33351 3.34135 Alpha virt. eigenvalues -- 3.34751 3.36448 3.36874 3.39176 3.40507 Alpha virt. eigenvalues -- 3.40920 3.43274 3.44907 3.47042 3.47919 Alpha virt. eigenvalues -- 3.48031 3.49617 3.51787 3.53430 3.55552 Alpha virt. eigenvalues -- 3.57230 3.57819 3.58147 3.59380 3.60459 Alpha virt. eigenvalues -- 3.61083 3.62010 3.62991 3.64214 3.66401 Alpha virt. eigenvalues -- 3.67988 3.68396 3.70509 3.72926 3.73241 Alpha virt. eigenvalues -- 3.75545 3.75690 3.77087 3.79873 3.80043 Alpha virt. eigenvalues -- 3.82261 3.82539 3.82722 3.87603 3.88448 Alpha virt. eigenvalues -- 3.88854 3.91327 3.93247 3.94285 3.95380 Alpha virt. eigenvalues -- 3.96991 3.97312 3.99565 4.04176 4.09726 Alpha virt. eigenvalues -- 4.12687 4.18366 4.26393 4.26782 4.30333 Alpha virt. eigenvalues -- 4.35565 4.36326 4.50824 4.54339 4.58421 Alpha virt. eigenvalues -- 4.67426 4.83643 4.89144 4.96954 4.99889 Alpha virt. eigenvalues -- 5.06582 5.08015 5.14080 5.22820 5.26497 Alpha virt. eigenvalues -- 5.30703 5.44916 5.49920 5.54140 5.75317 Alpha virt. eigenvalues -- 5.79452 5.89393 6.09441 6.12256 6.74137 Alpha virt. eigenvalues -- 6.76453 6.79381 6.83465 6.83876 6.85766 Alpha virt. eigenvalues -- 6.93766 6.94366 6.96815 6.98823 6.99500 Alpha virt. eigenvalues -- 7.06697 7.08207 7.08463 7.08827 7.12465 Alpha virt. eigenvalues -- 7.12812 7.20154 7.21149 7.23233 7.27480 Alpha virt. eigenvalues -- 7.28747 7.34707 7.35291 7.42476 23.67010 Alpha virt. eigenvalues -- 23.88915 23.92165 23.98456 24.01004 24.04769 Alpha virt. eigenvalues -- 24.06171 24.09156 24.11130 24.12055 24.19723 Alpha virt. eigenvalues -- 49.91547 49.92890 49.99146 50.02826 50.03082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.229361 -1.847938 1.212793 -0.301905 0.007185 -0.002976 2 C -1.847938 10.053152 -3.803050 0.833746 -0.100540 -0.002825 3 C 1.212793 -3.803050 9.860849 -1.051676 0.103155 -0.040974 4 C -0.301905 0.833746 -1.051676 5.808221 0.266075 0.038796 5 O 0.007185 -0.100540 0.103155 0.266075 7.967978 0.244921 6 H -0.002976 -0.002825 -0.040974 0.038796 0.244921 0.432851 7 O -0.006238 -0.054141 0.106692 0.464777 -0.118004 0.024386 8 C -0.001385 0.369295 -0.652705 -0.054350 0.007371 0.001977 9 O -0.003657 -0.024622 0.065976 -0.023317 0.000778 0.000045 10 H 0.000903 0.006915 -0.048242 -0.003936 0.000301 0.000004 11 O 0.027765 -0.123730 0.224343 -0.022277 -0.000272 0.000054 12 H -0.040329 0.012909 0.441160 -0.045753 -0.008896 0.000299 13 H 0.025597 0.437371 -0.070624 -0.003959 0.005655 -0.000557 14 H -0.145697 0.508268 -0.079582 -0.002655 0.000632 0.000020 15 C -10.666172 -0.366180 -0.086394 -0.326874 -0.010088 0.000023 16 C 3.119745 -0.466021 -0.018278 -0.023064 0.006839 -0.001180 17 C -0.973814 0.029915 0.023315 0.017601 0.000624 0.000044 18 C 0.246220 -0.009831 0.003849 0.001773 0.000082 -0.000003 19 C -1.196740 0.040384 -0.014429 -0.006519 -0.000197 -0.000008 20 C -0.302246 0.578926 0.017435 0.057660 -0.001783 0.000385 21 H 0.046300 -0.020573 -0.001124 -0.000169 0.000000 0.000000 22 H -0.001340 0.001224 -0.000125 0.000022 -0.000000 0.000000 23 H 0.002395 -0.000599 0.000016 -0.000002 0.000000 0.000000 24 H 0.004499 -0.000813 0.000012 0.000003 0.000000 0.000000 25 H -0.006214 0.016577 -0.008403 -0.000012 -0.000045 0.000001 26 O 0.539137 -0.082479 -0.035258 0.011788 0.000133 0.000003 27 H 0.025101 -0.021671 0.021451 0.003193 -0.000017 -0.000002 28 H 0.506641 0.119865 -0.058436 0.030553 0.000022 -0.000005 7 8 9 10 11 12 1 C -0.006238 -0.001385 -0.003657 0.000903 0.027765 -0.040329 2 C -0.054141 0.369295 -0.024622 0.006915 -0.123730 0.012909 3 C 0.106692 -0.652705 0.065976 -0.048242 0.224343 0.441160 4 C 0.464777 -0.054350 -0.023317 -0.003936 -0.022277 -0.045753 5 O -0.118004 0.007371 0.000778 0.000301 -0.000272 -0.008896 6 H 0.024386 0.001977 0.000045 0.000004 0.000054 0.000299 7 O 8.050914 -0.050017 0.001117 -0.001589 -0.005861 0.000172 8 C -0.050017 5.367802 0.261437 0.030747 0.305045 -0.070097 9 O 0.001117 0.261437 7.974966 0.244360 -0.104011 -0.003575 10 H -0.001589 0.030747 0.244360 0.429034 0.028991 -0.000392 11 O -0.005861 0.305045 -0.104011 0.028991 8.149170 -0.002288 12 H 0.000172 -0.070097 -0.003575 -0.000392 -0.002288 0.541184 13 H 0.000599 0.015991 -0.000362 0.000031 0.000345 -0.004983 14 H -0.000597 -0.005683 0.000374 -0.000032 -0.005157 0.006348 15 C 0.007919 0.014508 -0.003132 0.001116 0.009316 0.026279 16 C -0.002510 0.027813 0.000862 -0.000208 -0.003733 0.002108 17 C -0.000061 -0.024761 -0.000063 -0.000024 0.001088 0.003488 18 C -0.000058 0.002240 0.000011 0.000000 0.000070 -0.000244 19 C 0.000269 -0.003526 0.000020 -0.000005 -0.002530 0.000368 20 C 0.001312 -0.025226 0.000356 -0.000090 0.006730 -0.004186 21 H -0.000002 0.000636 -0.000001 0.000000 0.000081 -0.000002 22 H 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000009 0.000000 0.000000 0.000000 -0.000000 25 H 0.000004 0.000402 0.000003 0.000000 0.000003 0.000025 26 O 0.000551 0.024603 0.000513 -0.000293 -0.028294 0.000828 27 H -0.000061 -0.035302 0.000818 0.000291 0.037317 -0.000015 28 H 0.000053 -0.009818 -0.000458 0.000016 -0.001131 0.005636 13 14 15 16 17 18 1 C 0.025597 -0.145697 -10.666172 3.119745 -0.973814 0.246220 2 C 0.437371 0.508268 -0.366180 -0.466021 0.029915 -0.009831 3 C -0.070624 -0.079582 -0.086394 -0.018278 0.023315 0.003849 4 C -0.003959 -0.002655 -0.326874 -0.023064 0.017601 0.001773 5 O 0.005655 0.000632 -0.010088 0.006839 0.000624 0.000082 6 H -0.000557 0.000020 0.000023 -0.001180 0.000044 -0.000003 7 O 0.000599 -0.000597 0.007919 -0.002510 -0.000061 -0.000058 8 C 0.015991 -0.005683 0.014508 0.027813 -0.024761 0.002240 9 O -0.000362 0.000374 -0.003132 0.000862 -0.000063 0.000011 10 H 0.000031 -0.000032 0.001116 -0.000208 -0.000024 0.000000 11 O 0.000345 -0.005157 0.009316 -0.003733 0.001088 0.000070 12 H -0.004983 0.006348 0.026279 0.002108 0.003488 -0.000244 13 H 0.540373 -0.027464 -0.091906 -0.001809 -0.021215 0.007054 14 H -0.027464 0.511247 0.087578 0.010763 0.005696 -0.001708 15 C -0.091906 0.087578 19.485038 -3.559160 1.170847 -0.811378 16 C -0.001809 0.010763 -3.559160 10.146222 -1.296871 0.377331 17 C -0.021215 0.005696 1.170847 -1.296871 6.746665 0.129339 18 C 0.007054 -0.001708 -0.811378 0.377331 0.129339 5.276418 19 C -0.013364 0.004195 1.435245 -0.802600 0.775867 0.144788 20 C 0.055099 -0.030983 -0.603450 -1.890009 -0.593988 0.309545 21 H 0.000217 0.000017 -0.055116 0.059081 -0.021028 0.033490 22 H 0.000003 -0.000001 0.032970 -0.012585 0.028536 -0.081904 23 H -0.000000 0.000000 -0.008507 0.032022 -0.083604 0.440204 24 H 0.000038 -0.000001 0.010770 -0.038339 0.413120 -0.064144 25 H 0.000364 -0.000038 -0.047771 0.410241 -0.078969 0.021482 26 O 0.007030 -0.000696 -0.208892 0.107065 -0.012539 -0.000908 27 H -0.000312 0.000369 -0.011547 -0.012135 0.003958 -0.000444 28 H 0.000967 0.005755 -0.356855 0.102501 0.033794 -0.000797 19 20 21 22 23 24 1 C -1.196740 -0.302246 0.046300 -0.001340 0.002395 0.004499 2 C 0.040384 0.578926 -0.020573 0.001224 -0.000599 -0.000813 3 C -0.014429 0.017435 -0.001124 -0.000125 0.000016 0.000012 4 C -0.006519 0.057660 -0.000169 0.000022 -0.000002 0.000003 5 O -0.000197 -0.001783 0.000000 -0.000000 0.000000 0.000000 6 H -0.000008 0.000385 0.000000 0.000000 0.000000 0.000000 7 O 0.000269 0.001312 -0.000002 0.000000 -0.000000 -0.000000 8 C -0.003526 -0.025226 0.000636 -0.000005 -0.000001 0.000009 9 O 0.000020 0.000356 -0.000001 0.000000 -0.000000 0.000000 10 H -0.000005 -0.000090 0.000000 0.000000 -0.000000 0.000000 11 O -0.002530 0.006730 0.000081 0.000000 -0.000000 0.000000 12 H 0.000368 -0.004186 -0.000002 0.000000 -0.000000 -0.000000 13 H -0.013364 0.055099 0.000217 0.000003 -0.000000 0.000038 14 H 0.004195 -0.030983 0.000017 -0.000001 0.000000 -0.000001 15 C 1.435245 -0.603450 -0.055116 0.032970 -0.008507 0.010770 16 C -0.802600 -1.890009 0.059081 -0.012585 0.032022 -0.038339 17 C 0.775867 -0.593988 -0.021028 0.028536 -0.083604 0.413120 18 C 0.144788 0.309545 0.033490 -0.081904 0.440204 -0.064144 19 C 6.792612 -1.176141 -0.106602 0.438777 -0.079208 0.023385 20 C -1.176141 9.463925 0.419768 -0.071499 0.033394 -0.013553 21 H -0.106602 0.419768 0.543756 -0.005447 -0.000405 0.000093 22 H 0.438777 -0.071499 -0.005447 0.592901 -0.005797 -0.000426 23 H -0.079208 0.033394 -0.000405 -0.005797 0.594349 -0.005638 24 H 0.023385 -0.013553 0.000093 -0.000426 -0.005638 0.594771 25 H -0.007259 0.028880 -0.000411 0.000111 -0.000462 -0.006234 26 O 0.027432 -0.180197 -0.006357 0.000116 0.000006 0.000016 27 H -0.012734 0.024886 -0.001701 -0.000001 0.000000 -0.000002 28 H -0.007314 -0.069057 -0.000618 0.000029 -0.000001 -0.000044 25 26 27 28 1 C -0.006214 0.539137 0.025101 0.506641 2 C 0.016577 -0.082479 -0.021671 0.119865 3 C -0.008403 -0.035258 0.021451 -0.058436 4 C -0.000012 0.011788 0.003193 0.030553 5 O -0.000045 0.000133 -0.000017 0.000022 6 H 0.000001 0.000003 -0.000002 -0.000005 7 O 0.000004 0.000551 -0.000061 0.000053 8 C 0.000402 0.024603 -0.035302 -0.009818 9 O 0.000003 0.000513 0.000818 -0.000458 10 H 0.000000 -0.000293 0.000291 0.000016 11 O 0.000003 -0.028294 0.037317 -0.001131 12 H 0.000025 0.000828 -0.000015 0.005636 13 H 0.000364 0.007030 -0.000312 0.000967 14 H -0.000038 -0.000696 0.000369 0.005755 15 C -0.047771 -0.208892 -0.011547 -0.356855 16 C 0.410241 0.107065 -0.012135 0.102501 17 C -0.078969 -0.012539 0.003958 0.033794 18 C 0.021482 -0.000908 -0.000444 -0.000797 19 C -0.007259 0.027432 -0.012734 -0.007314 20 C 0.028880 -0.180197 0.024886 -0.069057 21 H -0.000411 -0.006357 -0.001701 -0.000618 22 H 0.000111 0.000116 -0.000001 0.000029 23 H -0.000462 0.000006 0.000000 -0.000001 24 H -0.006234 0.000016 -0.000002 -0.000044 25 H 0.595800 0.000376 -0.000065 0.003773 26 O 0.000376 8.046950 0.266722 -0.044678 27 H -0.000065 0.266722 0.398513 -0.002196 28 H 0.003773 -0.044678 -0.002196 0.663251 Mulliken charges: 1 1 C -0.496990 2 C -0.083536 3 C -0.111745 4 C 0.332260 5 O -0.371907 6 H 0.304719 7 O -0.419627 8 C 0.502998 9 O -0.388439 10 H 0.312099 11 O -0.491034 12 H 0.139954 13 H 0.139822 14 H 0.159033 15 C 0.931812 16 C -0.274091 17 C -0.276960 18 C -0.022476 19 C -0.254166 20 C -0.035895 21 H 0.116119 22 H 0.084441 23 H 0.081839 24 H 0.082476 25 H 0.077840 26 O -0.432680 27 H 0.315583 28 H 0.078551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.418440 2 C 0.215319 3 C 0.028209 4 C 0.332260 5 O -0.067188 7 O -0.419627 8 C 0.502998 9 O -0.076340 11 O -0.491034 15 C 0.931812 16 C -0.196251 17 C -0.194484 18 C 0.059363 19 C -0.169725 20 C 0.080224 26 O -0.117096 APT charges: 1 1 C 0.547686 2 C 0.007912 3 C -0.119212 4 C 1.135780 5 O -0.687877 6 H 0.293179 7 O -0.724000 8 C 1.133143 9 O -0.726210 10 H 0.303868 11 O -0.771435 12 H 0.022595 13 H 0.009461 14 H 0.004013 15 C 0.011872 16 C -0.070671 17 C -0.019413 18 C -0.051112 19 C -0.001507 20 C -0.083732 21 H 0.073164 22 H 0.023143 23 H 0.028317 24 H 0.024918 25 H 0.028030 26 O -0.694831 27 H 0.390806 28 H -0.087889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459797 2 C 0.021386 3 C -0.096618 4 C 1.135780 5 O -0.394698 7 O -0.724000 8 C 1.133143 9 O -0.422342 11 O -0.771435 15 C 0.011872 16 C -0.042641 17 C 0.005505 18 C -0.022795 19 C 0.021636 20 C -0.010568 26 O -0.304025 Electronic spatial extent (au): = 4534.8571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6450 Y= -2.5498 Z= 1.6294 Tot= 3.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8763 YY= -92.1295 ZZ= -95.6178 XY= 4.5264 XZ= 8.2231 YZ= -0.8606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3316 YY= -0.9216 ZZ= -4.4099 XY= 4.5264 XZ= 8.2231 YZ= -0.8606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.1405 YYY= -39.7324 ZZZ= 5.8743 XYY= 50.2435 XXY= 8.4401 XXZ= 11.0809 XZZ= 4.2752 YZZ= 6.8594 YYZ= -3.9410 XYZ= 18.7876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.2236 YYYY= -936.2481 ZZZZ= -396.8756 XXXY= 178.8976 XXXZ= 161.2167 YYYX= -89.6806 YYYZ= 30.6336 ZZZX= 23.5056 ZZZY= -9.9279 XXYY= -795.6244 XXZZ= -862.4773 YYZZ= -232.6690 XXYZ= -13.3345 YYXZ= -5.2304 ZZXY= 12.2871 N-N= 1.082611878180D+03 E-N=-4.043704155109D+03 KE= 7.997984596719D+02 Exact polarizability: 183.356 7.771 138.261 7.422 -15.152 119.221 Approx polarizability: 238.098 11.473 216.347 13.233 -38.781 203.084 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 --- -3.1619 -0.5879 -0.0007 -0.0003 0.0003 2.1790 Low frequencies --- 16.3613 25.5972 32.5760 Diagonal vibrational polarizability: 110.4882396 38.3629260 67.1473300 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.3362 25.5607 32.5755 Red. masses -- 6.1194 4.7229 9.0268 Frc consts -- 0.0010 0.0018 0.0056 IR Inten -- 0.6314 0.4586 2.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.10 0.01 0.02 -0.08 -0.01 0.08 -0.14 2 6 -0.00 0.00 0.06 0.01 -0.01 -0.04 0.01 0.04 -0.08 3 6 0.02 0.04 0.02 -0.00 0.00 -0.00 -0.03 -0.02 -0.00 4 6 -0.02 -0.02 0.07 0.02 -0.01 0.05 -0.02 -0.01 -0.01 5 8 0.10 0.05 0.23 -0.11 -0.02 -0.00 0.30 0.05 0.19 6 1 0.07 0.00 0.26 -0.09 -0.03 0.03 0.30 0.05 0.18 7 8 -0.13 -0.11 -0.01 0.14 -0.02 0.12 -0.27 -0.05 -0.16 8 6 0.02 0.03 -0.11 -0.01 0.00 -0.01 0.00 -0.04 0.12 9 8 0.08 0.05 -0.23 -0.05 0.04 0.09 0.05 -0.17 -0.03 10 1 0.07 0.05 -0.30 -0.04 0.04 0.08 0.07 -0.17 0.08 11 8 -0.03 0.02 -0.10 0.02 -0.03 -0.09 0.00 0.05 0.34 12 1 0.06 0.12 0.04 -0.03 0.02 0.00 -0.10 -0.05 -0.01 13 1 0.02 -0.01 0.06 0.01 -0.01 -0.02 -0.03 0.05 -0.11 14 1 -0.04 0.01 0.06 0.03 -0.04 -0.04 0.08 0.04 -0.07 15 6 -0.01 -0.03 0.02 0.00 0.01 -0.04 -0.00 0.04 -0.07 16 6 -0.02 -0.12 -0.12 0.11 -0.12 -0.15 0.08 -0.01 -0.08 17 6 -0.02 -0.10 -0.19 0.10 -0.13 -0.09 0.08 -0.04 -0.00 18 6 -0.00 0.03 -0.13 -0.01 0.00 0.08 -0.01 -0.03 0.07 19 6 0.00 0.13 0.01 -0.12 0.13 0.19 -0.09 0.02 0.08 20 6 0.00 0.10 0.09 -0.11 0.14 0.13 -0.09 0.05 0.00 21 1 0.01 0.17 0.20 -0.19 0.23 0.22 -0.16 0.08 0.00 22 1 0.01 0.22 0.06 -0.21 0.23 0.32 -0.16 0.02 0.14 23 1 -0.00 0.05 -0.19 -0.02 0.00 0.12 -0.01 -0.06 0.13 24 1 -0.02 -0.18 -0.30 0.19 -0.23 -0.18 0.15 -0.08 -0.01 25 1 -0.03 -0.22 -0.17 0.20 -0.23 -0.27 0.15 -0.02 -0.14 26 8 0.01 -0.02 0.23 0.01 0.00 -0.15 -0.04 0.05 -0.26 27 1 -0.00 -0.04 0.14 0.01 -0.00 -0.15 -0.01 0.09 -0.05 28 1 -0.04 -0.15 0.10 0.02 0.08 -0.07 0.01 0.18 -0.13 4 5 6 A A A Frequencies -- 53.5517 75.6924 104.6787 Red. masses -- 6.8606 8.0262 3.8263 Frc consts -- 0.0116 0.0271 0.0247 IR Inten -- 0.3584 0.2652 1.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.01 -0.02 -0.13 -0.06 -0.01 0.04 0.07 2 6 -0.00 -0.13 0.01 0.04 -0.09 -0.04 -0.04 -0.14 0.26 3 6 0.01 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.03 0.14 4 6 0.10 0.02 -0.03 0.13 0.01 0.04 -0.01 0.02 0.02 5 8 0.36 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.04 -0.10 6 1 0.43 0.07 0.00 0.08 0.00 0.03 -0.03 0.01 -0.19 7 8 -0.01 0.09 -0.09 0.29 0.02 0.14 -0.06 0.12 0.00 8 6 -0.05 -0.02 -0.00 0.01 0.04 -0.00 -0.00 -0.01 0.02 9 8 -0.13 0.08 0.22 0.12 -0.00 -0.28 0.05 0.03 -0.09 10 1 -0.14 0.09 0.19 0.07 0.03 -0.23 0.04 0.03 -0.18 11 8 -0.01 -0.09 -0.20 -0.12 0.11 0.26 -0.05 -0.03 0.01 12 1 0.04 -0.09 -0.01 0.04 0.03 -0.01 0.16 -0.03 0.15 13 1 0.02 -0.14 0.06 0.10 -0.11 -0.02 -0.03 -0.15 0.53 14 1 -0.02 -0.18 -0.01 0.03 -0.11 -0.05 -0.12 -0.39 0.17 15 6 -0.02 -0.05 -0.02 -0.03 -0.11 -0.08 -0.01 0.04 0.06 16 6 -0.09 -0.01 -0.01 -0.09 -0.05 -0.04 -0.02 0.01 0.01 17 6 -0.13 0.10 0.02 -0.16 0.10 0.05 0.00 -0.02 -0.06 18 6 -0.11 0.17 0.05 -0.16 0.18 0.10 0.03 -0.02 -0.08 19 6 -0.04 0.12 0.03 -0.08 0.10 0.04 0.03 0.02 -0.02 20 6 0.00 0.01 0.00 -0.02 -0.05 -0.05 0.01 0.05 0.05 21 1 0.05 -0.01 -0.00 0.03 -0.09 -0.08 0.02 0.07 0.08 22 1 -0.02 0.18 0.05 -0.08 0.15 0.07 0.05 0.03 -0.03 23 1 -0.15 0.26 0.08 -0.22 0.30 0.18 0.05 -0.05 -0.14 24 1 -0.19 0.13 0.03 -0.22 0.16 0.09 0.00 -0.05 -0.10 25 1 -0.11 -0.06 -0.02 -0.10 -0.09 -0.06 -0.04 -0.00 0.02 26 8 0.04 -0.11 -0.00 -0.04 -0.13 -0.05 0.04 -0.04 -0.19 27 1 0.03 -0.15 -0.11 -0.03 -0.07 0.10 0.06 -0.08 -0.14 28 1 -0.01 -0.12 -0.01 -0.04 -0.14 -0.06 -0.07 0.23 0.10 7 8 9 A A A Frequencies -- 154.0414 163.2299 210.0647 Red. masses -- 6.1511 7.7310 5.6670 Frc consts -- 0.0860 0.1214 0.1473 IR Inten -- 1.4511 3.1805 2.1496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.10 0.01 0.00 -0.01 -0.05 0.03 2 6 -0.12 0.02 -0.07 -0.01 0.07 0.06 -0.07 -0.09 -0.01 3 6 -0.13 -0.09 -0.08 -0.01 0.08 0.09 0.02 0.08 -0.18 4 6 0.06 -0.03 0.01 -0.00 0.11 0.06 0.04 0.03 -0.11 5 8 0.20 -0.04 0.01 0.04 0.07 -0.01 -0.05 0.12 0.06 6 1 0.43 0.04 0.10 0.10 0.13 -0.03 -0.06 0.02 0.18 7 8 0.24 0.06 0.12 0.02 0.22 0.09 0.10 -0.15 -0.09 8 6 -0.12 -0.10 -0.06 0.17 -0.04 -0.02 0.04 0.09 -0.06 9 8 -0.10 -0.16 -0.12 0.15 -0.25 -0.02 -0.04 -0.05 0.09 10 1 -0.07 -0.18 -0.13 0.35 -0.38 -0.15 0.02 -0.07 0.27 11 8 -0.11 -0.08 -0.02 0.37 -0.03 -0.15 0.16 0.18 0.06 12 1 -0.16 -0.09 -0.08 -0.01 0.10 0.09 0.10 0.08 -0.18 13 1 -0.21 0.06 -0.10 0.03 0.05 0.03 0.02 -0.13 0.20 14 1 -0.12 0.07 -0.05 0.01 0.08 0.06 -0.28 -0.22 -0.06 15 6 -0.05 0.15 0.10 -0.11 -0.01 -0.05 -0.06 0.01 0.16 16 6 -0.02 0.13 0.09 -0.09 -0.01 -0.03 -0.13 0.02 0.13 17 6 0.05 -0.01 -0.02 -0.09 -0.04 0.01 -0.09 -0.03 -0.03 18 6 0.08 -0.10 -0.09 -0.13 -0.06 0.02 -0.00 -0.07 -0.12 19 6 0.01 -0.01 -0.02 -0.15 -0.07 -0.00 0.02 0.01 0.00 20 6 -0.05 0.12 0.08 -0.15 -0.05 -0.04 -0.03 0.05 0.15 21 1 -0.09 0.16 0.11 -0.18 -0.05 -0.07 0.00 0.08 0.21 22 1 0.02 -0.07 -0.05 -0.17 -0.09 0.00 0.08 0.02 -0.04 23 1 0.14 -0.23 -0.20 -0.13 -0.08 0.05 0.05 -0.15 -0.28 24 1 0.09 -0.05 -0.05 -0.06 -0.04 0.03 -0.13 -0.06 -0.09 25 1 -0.02 0.17 0.12 -0.08 0.00 -0.04 -0.20 0.01 0.18 26 8 0.00 0.09 0.05 -0.05 0.03 0.04 0.04 -0.10 -0.12 27 1 0.01 0.06 0.02 -0.05 0.01 0.01 0.05 -0.10 -0.06 28 1 0.05 0.06 0.01 -0.17 0.00 0.02 0.08 0.02 0.03 10 11 12 A A A Frequencies -- 241.5727 249.3794 289.2210 Red. masses -- 7.0347 4.2617 3.6457 Frc consts -- 0.2419 0.1562 0.1797 IR Inten -- 1.6682 3.3030 2.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.04 -0.01 -0.03 -0.03 -0.05 0.11 0.10 2 6 -0.09 -0.11 -0.10 -0.05 -0.13 0.06 -0.09 -0.02 0.18 3 6 -0.17 0.06 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.07 4 6 -0.10 0.14 0.07 0.01 0.00 -0.02 0.02 -0.00 -0.08 5 8 -0.09 0.14 0.07 -0.01 0.01 0.00 0.02 0.04 0.01 6 1 -0.06 0.14 0.11 -0.03 -0.01 0.02 0.07 0.01 0.10 7 8 -0.10 0.22 0.09 0.01 -0.04 -0.03 0.10 -0.09 -0.05 8 6 -0.14 0.02 -0.04 -0.02 0.03 -0.01 -0.03 0.00 -0.04 9 8 -0.17 -0.20 -0.07 -0.03 0.03 0.01 -0.07 -0.09 0.02 10 1 0.00 -0.31 -0.06 -0.05 0.05 0.06 -0.00 -0.13 0.10 11 8 0.01 0.08 -0.02 -0.01 0.06 0.05 0.02 0.04 -0.00 12 1 -0.24 0.12 -0.00 0.07 0.01 -0.01 0.14 -0.02 -0.06 13 1 -0.04 -0.13 -0.04 -0.02 -0.15 0.32 -0.12 -0.01 0.48 14 1 -0.12 -0.14 -0.11 -0.14 -0.35 -0.02 -0.29 -0.26 0.09 15 6 0.09 -0.07 0.01 -0.04 0.11 -0.14 0.03 -0.01 -0.03 16 6 0.11 -0.08 -0.01 0.03 0.12 -0.08 0.09 -0.08 -0.10 17 6 0.08 0.00 0.01 0.07 0.01 0.03 0.05 -0.01 -0.01 18 6 0.09 0.09 0.05 -0.03 -0.08 0.05 -0.01 0.10 0.10 19 6 0.14 0.04 0.01 -0.14 -0.07 -0.01 0.04 -0.01 -0.02 20 6 0.16 -0.05 -0.02 -0.14 0.04 -0.11 0.07 -0.08 -0.10 21 1 0.23 -0.08 -0.02 -0.24 0.05 -0.18 0.09 -0.12 -0.14 22 1 0.15 0.06 0.02 -0.22 -0.13 0.02 0.03 -0.01 -0.02 23 1 0.05 0.18 0.10 -0.01 -0.15 0.12 -0.07 0.22 0.23 24 1 0.03 0.01 0.00 0.17 0.00 0.09 0.05 -0.01 -0.01 25 1 0.12 -0.12 -0.04 0.11 0.20 -0.10 0.12 -0.13 -0.15 26 8 0.16 -0.13 -0.02 0.27 -0.01 0.15 -0.13 0.10 0.03 27 1 0.17 -0.18 -0.05 0.29 -0.18 0.05 -0.14 0.16 0.06 28 1 0.12 -0.16 -0.05 -0.14 -0.17 -0.01 -0.11 0.19 0.11 13 14 15 A A A Frequencies -- 389.1054 393.8253 414.7512 Red. masses -- 4.3766 7.4945 2.8822 Frc consts -- 0.3904 0.6849 0.2921 IR Inten -- 4.5687 1.6970 0.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.08 0.01 -0.05 -0.02 0.01 -0.00 -0.01 2 6 -0.01 0.14 0.01 0.09 -0.02 0.04 0.00 -0.01 -0.00 3 6 -0.02 -0.01 -0.01 0.08 -0.04 0.04 0.00 -0.00 0.00 4 6 -0.01 0.02 -0.05 0.08 0.17 -0.14 0.00 0.00 0.00 5 8 -0.01 0.06 0.02 -0.15 0.37 0.13 -0.00 0.00 0.00 6 1 0.03 0.02 0.10 -0.34 0.05 0.37 -0.01 -0.00 -0.00 7 8 0.04 -0.01 -0.02 0.10 0.01 -0.15 -0.00 0.00 -0.00 8 6 -0.02 -0.04 0.03 -0.00 -0.15 0.13 0.00 0.00 -0.00 9 8 0.00 0.02 -0.01 0.07 -0.07 0.02 -0.00 -0.00 0.00 10 1 -0.03 0.04 -0.05 0.09 -0.10 -0.18 0.00 -0.00 0.00 11 8 -0.06 -0.06 0.01 -0.17 -0.28 -0.03 0.00 0.00 -0.00 12 1 -0.02 -0.09 -0.03 0.15 -0.30 -0.03 0.00 0.00 0.00 13 1 -0.06 0.17 -0.21 0.11 -0.03 0.02 0.00 -0.01 0.02 14 1 0.03 0.35 0.08 0.13 -0.01 0.05 -0.00 -0.03 -0.01 15 6 -0.01 0.00 0.12 0.01 -0.01 -0.07 0.00 -0.00 -0.01 16 6 -0.06 -0.13 -0.04 0.01 0.07 0.01 0.07 -0.13 -0.14 17 6 -0.11 -0.07 -0.05 0.02 0.03 0.02 -0.07 0.14 0.14 18 6 -0.16 0.04 0.04 0.04 -0.04 -0.03 0.00 -0.01 -0.00 19 6 -0.01 -0.08 -0.02 -0.02 0.03 0.02 0.07 -0.13 -0.13 20 6 0.01 -0.13 0.02 -0.03 0.06 -0.01 -0.08 0.14 0.14 21 1 0.04 -0.18 -0.04 -0.06 0.09 0.02 -0.16 0.30 0.31 22 1 0.08 -0.08 -0.10 -0.06 0.04 0.05 0.16 -0.30 -0.30 23 1 -0.21 0.15 0.09 0.07 -0.11 -0.06 0.01 -0.02 -0.01 24 1 -0.10 -0.11 -0.10 0.03 0.06 0.06 -0.15 0.30 0.31 25 1 -0.10 -0.28 -0.09 0.01 0.14 0.05 0.16 -0.29 -0.30 26 8 0.28 0.09 -0.07 -0.07 -0.05 0.01 -0.01 -0.00 0.01 27 1 0.32 -0.18 -0.24 -0.08 -0.01 0.01 -0.01 0.01 0.00 28 1 0.06 0.21 0.08 -0.05 -0.06 -0.00 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 470.2167 490.7752 535.4664 Red. masses -- 4.2637 2.8353 2.3133 Frc consts -- 0.5554 0.4024 0.3908 IR Inten -- 9.3138 1.8970 33.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 0.10 0.08 -0.14 -0.02 0.01 0.08 2 6 -0.19 -0.06 -0.10 0.04 -0.10 -0.06 -0.00 0.10 0.09 3 6 -0.10 -0.04 -0.13 0.04 -0.01 -0.05 0.02 0.01 -0.07 4 6 -0.12 -0.01 -0.05 0.01 -0.00 0.03 -0.08 -0.03 -0.03 5 8 -0.02 0.02 0.04 -0.02 -0.00 0.03 -0.01 -0.02 0.02 6 1 0.27 0.04 0.27 -0.09 -0.04 0.02 0.24 0.01 0.20 7 8 -0.00 0.09 0.04 -0.04 0.07 0.02 -0.00 0.06 0.03 8 6 0.12 -0.11 0.00 0.03 -0.03 -0.05 0.06 -0.05 -0.13 9 8 0.19 0.17 0.03 0.02 -0.01 0.01 0.00 -0.02 -0.00 10 1 -0.17 0.39 0.08 -0.07 0.06 0.23 -0.23 0.17 0.59 11 8 0.06 -0.11 0.06 -0.03 -0.03 0.02 -0.04 -0.02 0.03 12 1 -0.20 -0.06 -0.14 -0.02 0.08 -0.03 0.11 0.10 -0.04 13 1 -0.16 -0.08 0.11 -0.01 -0.09 0.43 0.01 0.10 -0.04 14 1 -0.35 -0.19 -0.15 -0.04 -0.57 -0.22 -0.07 0.23 0.13 15 6 -0.07 0.06 0.07 0.07 -0.07 -0.00 0.05 -0.10 -0.11 16 6 0.03 -0.02 0.00 -0.04 -0.03 0.02 0.00 -0.01 -0.02 17 6 0.05 -0.03 -0.01 -0.07 0.01 -0.01 -0.02 0.04 0.05 18 6 0.03 0.07 0.06 -0.05 -0.04 -0.06 0.05 -0.07 -0.06 19 6 0.04 -0.01 -0.04 -0.01 0.00 0.04 -0.02 0.04 0.05 20 6 0.02 0.01 -0.03 0.01 -0.06 0.06 0.01 0.00 -0.02 21 1 0.08 -0.05 -0.07 -0.01 -0.03 0.09 -0.04 0.10 0.09 22 1 0.06 -0.10 -0.11 0.02 0.10 0.07 -0.10 0.16 0.18 23 1 0.01 0.11 0.10 -0.05 -0.05 -0.10 0.06 -0.08 -0.08 24 1 0.06 -0.10 -0.09 -0.10 0.05 0.03 -0.09 0.17 0.18 25 1 0.10 -0.07 -0.08 -0.13 -0.05 0.08 -0.04 0.11 0.09 26 8 -0.02 -0.03 0.00 -0.00 0.19 0.07 0.03 -0.04 -0.03 27 1 -0.00 -0.05 0.09 -0.04 0.17 -0.18 0.05 -0.10 -0.05 28 1 0.02 -0.06 -0.03 0.19 0.03 -0.16 -0.15 0.06 0.10 19 20 21 A A A Frequencies -- 538.5368 565.3519 611.3203 Red. masses -- 2.3280 1.1743 1.4572 Frc consts -- 0.3978 0.2211 0.3209 IR Inten -- 14.8246 44.5771 93.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.04 0.03 0.02 0.00 0.07 -0.02 0.01 2 6 0.08 -0.02 -0.01 -0.01 -0.01 0.00 0.07 -0.02 0.02 3 6 0.09 -0.00 -0.04 -0.02 -0.02 0.00 0.02 -0.02 0.01 4 6 0.04 -0.01 0.04 -0.02 -0.00 -0.02 -0.06 -0.02 -0.04 5 8 -0.01 -0.01 0.04 -0.01 0.00 0.00 -0.06 -0.01 -0.01 6 1 -0.24 -0.09 -0.05 0.07 0.01 0.06 0.74 0.11 0.50 7 8 -0.03 0.07 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.00 8 6 0.04 -0.02 -0.13 -0.02 -0.01 0.01 -0.01 0.02 -0.00 9 8 -0.02 -0.06 0.00 -0.02 0.03 0.00 -0.02 0.00 0.01 10 1 -0.15 0.07 0.57 0.01 -0.00 -0.19 0.09 -0.08 -0.20 11 8 -0.06 -0.01 -0.00 0.03 -0.00 -0.01 0.00 0.03 0.01 12 1 0.14 0.13 0.00 -0.02 -0.05 -0.01 0.07 -0.04 0.01 13 1 0.09 -0.02 -0.06 -0.03 -0.00 0.02 0.05 -0.01 0.00 14 1 0.09 0.05 0.02 -0.01 0.00 0.01 0.10 -0.03 0.02 15 6 -0.03 0.12 0.09 0.04 -0.02 -0.02 0.04 0.04 0.02 16 6 -0.01 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.04 -0.02 17 6 0.02 -0.03 -0.06 -0.02 0.02 0.01 0.01 0.02 -0.04 18 6 -0.07 0.05 0.06 -0.02 -0.03 -0.02 -0.06 -0.00 0.01 19 6 -0.01 -0.06 -0.04 -0.01 0.00 0.03 -0.01 -0.03 0.00 20 6 -0.03 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.02 21 1 -0.02 -0.08 -0.13 -0.02 -0.00 0.01 -0.05 -0.03 -0.03 22 1 0.06 -0.18 -0.17 -0.01 0.05 0.06 0.03 -0.04 -0.05 23 1 -0.07 0.05 0.09 -0.01 -0.03 -0.04 -0.05 -0.03 0.01 24 1 0.13 -0.15 -0.16 -0.03 0.05 0.05 0.08 -0.02 -0.05 25 1 0.04 -0.06 -0.12 -0.04 0.00 0.02 -0.01 -0.01 -0.04 26 8 -0.03 -0.05 -0.02 0.02 0.01 -0.04 -0.03 -0.02 0.01 27 1 -0.00 0.14 0.43 0.13 0.26 0.91 -0.08 0.03 -0.17 28 1 0.09 -0.01 0.03 0.01 0.03 0.01 0.10 -0.02 0.01 22 23 24 A A A Frequencies -- 627.9799 636.6000 639.2215 Red. masses -- 3.0475 5.5247 1.8859 Frc consts -- 0.7081 1.3192 0.4540 IR Inten -- 66.0740 7.8776 70.9223 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 0.02 -0.00 0.02 -0.02 -0.00 -0.07 2 6 -0.00 -0.04 0.02 0.01 0.00 -0.01 0.02 -0.04 0.00 3 6 -0.02 -0.17 0.01 0.02 -0.00 -0.05 -0.04 -0.03 0.12 4 6 0.06 -0.07 -0.07 0.00 -0.02 -0.00 0.01 0.04 -0.00 5 8 -0.02 -0.02 0.11 -0.01 -0.02 0.03 -0.02 0.05 -0.05 6 1 -0.51 -0.33 0.09 -0.06 -0.07 0.04 0.32 0.14 0.11 7 8 0.03 0.12 -0.06 -0.01 0.04 -0.00 0.01 -0.06 -0.01 8 6 -0.08 -0.05 0.02 0.02 0.00 -0.02 -0.05 -0.00 0.06 9 8 -0.08 0.08 -0.07 -0.00 0.00 0.04 -0.01 -0.00 -0.10 10 1 -0.32 0.22 -0.11 0.17 -0.13 -0.31 -0.41 0.30 0.67 11 8 0.17 0.05 0.04 -0.02 0.01 0.01 0.07 0.00 -0.03 12 1 0.03 -0.25 -0.01 0.01 0.03 -0.04 -0.01 -0.10 0.10 13 1 -0.12 0.01 -0.22 0.00 0.00 0.02 -0.00 -0.02 -0.06 14 1 0.10 0.17 0.09 -0.04 -0.02 -0.02 0.19 -0.03 0.01 15 6 0.05 0.01 -0.01 0.00 0.09 -0.09 -0.03 0.00 -0.00 16 6 0.01 0.03 -0.04 -0.22 0.07 -0.18 -0.04 -0.01 0.01 17 6 0.00 0.04 -0.02 -0.18 -0.22 0.11 -0.03 -0.06 0.02 18 6 -0.04 -0.03 -0.02 -0.00 -0.09 0.10 0.02 0.01 0.03 19 6 -0.02 -0.01 0.02 0.24 -0.08 0.20 0.04 -0.00 0.01 20 6 0.00 -0.02 0.00 0.17 0.20 -0.10 0.02 0.04 -0.01 21 1 -0.06 0.00 0.00 0.03 0.21 -0.19 0.05 0.02 -0.02 22 1 -0.01 0.04 0.05 0.13 -0.18 0.22 0.03 -0.06 -0.02 23 1 -0.04 -0.03 0.01 -0.05 0.17 -0.18 0.02 0.04 -0.03 24 1 0.03 0.07 0.04 -0.03 -0.24 0.19 -0.03 -0.09 -0.02 25 1 -0.02 0.03 -0.01 -0.12 0.16 -0.21 0.00 -0.01 -0.02 26 8 -0.04 0.01 0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 27 1 -0.09 0.01 -0.30 -0.04 0.00 -0.13 0.02 0.04 0.08 28 1 0.04 0.06 0.06 0.00 0.00 0.02 -0.02 -0.02 -0.07 25 26 27 A A A Frequencies -- 659.1915 713.0043 737.8156 Red. masses -- 3.9248 1.7545 3.3357 Frc consts -- 1.0048 0.5255 1.0699 IR Inten -- 43.7685 41.0344 60.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.11 0.00 -0.00 -0.01 -0.03 0.02 0.04 2 6 -0.06 0.01 -0.03 0.01 0.01 0.01 -0.09 -0.02 -0.06 3 6 -0.10 0.06 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 4 6 -0.05 0.08 0.05 -0.02 0.00 -0.01 0.14 -0.05 -0.01 5 8 0.06 0.06 -0.07 0.01 0.01 -0.00 -0.06 -0.11 0.06 6 1 -0.14 0.21 -0.43 -0.03 0.01 -0.04 0.10 -0.24 0.34 7 8 -0.00 -0.11 0.06 0.00 -0.01 0.01 -0.00 0.07 -0.09 8 6 -0.01 -0.01 0.07 -0.00 -0.01 -0.01 -0.02 0.17 0.18 9 8 0.05 0.00 -0.03 -0.01 0.01 -0.00 0.12 -0.07 -0.01 10 1 -0.16 0.16 0.30 -0.02 0.01 -0.03 0.21 -0.08 0.49 11 8 0.01 -0.04 -0.01 0.01 -0.00 0.01 -0.08 0.04 -0.12 12 1 -0.22 0.01 -0.03 -0.00 -0.00 -0.00 -0.17 -0.10 -0.04 13 1 -0.05 0.00 0.07 0.00 0.01 0.03 -0.07 -0.03 -0.04 14 1 -0.21 -0.00 -0.03 -0.01 -0.01 0.00 -0.18 0.02 -0.05 15 6 0.16 0.07 0.01 0.04 -0.06 -0.06 -0.00 0.04 0.03 16 6 0.02 0.11 -0.14 -0.02 0.05 0.04 0.02 -0.01 -0.04 17 6 -0.00 0.11 -0.07 0.05 -0.09 -0.10 0.01 0.01 -0.02 18 6 -0.15 -0.09 -0.04 -0.03 0.04 0.04 -0.00 -0.04 -0.04 19 6 -0.00 -0.07 0.10 0.05 -0.10 -0.09 0.01 -0.01 0.01 20 6 0.04 -0.06 0.04 -0.02 0.05 0.06 0.02 -0.03 -0.02 21 1 -0.14 -0.04 -0.04 -0.16 0.30 0.33 -0.05 0.06 0.07 22 1 0.08 0.07 0.12 -0.04 0.11 0.11 -0.07 0.18 0.19 23 1 -0.15 -0.10 -0.02 -0.22 0.39 0.40 -0.10 0.15 0.17 24 1 0.17 0.15 0.08 -0.06 0.13 0.12 -0.07 0.21 0.19 25 1 -0.08 0.05 -0.09 -0.19 0.35 0.34 -0.05 0.09 0.07 26 8 -0.06 -0.09 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 27 1 -0.12 0.04 -0.19 0.01 0.01 0.03 0.02 -0.01 0.07 28 1 0.21 -0.01 0.10 -0.02 -0.01 -0.00 0.02 0.02 0.04 28 29 30 A A A Frequencies -- 754.8768 782.0181 807.1199 Red. masses -- 2.9471 2.9064 3.0114 Frc consts -- 0.9895 1.0472 1.1558 IR Inten -- 13.9725 16.3992 4.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 -0.03 0.02 0.03 0.13 0.01 0.06 2 6 -0.03 -0.08 -0.06 -0.07 0.06 -0.01 0.12 0.16 -0.01 3 6 0.04 -0.02 -0.00 0.00 0.04 -0.05 0.01 0.10 -0.10 4 6 0.19 0.06 0.16 0.24 0.02 0.12 0.01 -0.01 0.00 5 8 -0.06 0.05 -0.07 -0.06 -0.03 -0.02 -0.00 -0.05 0.01 6 1 0.31 0.17 0.08 0.20 -0.02 0.17 0.02 -0.03 0.00 7 8 -0.07 -0.04 -0.02 -0.05 0.01 -0.06 -0.01 0.02 0.00 8 6 0.01 -0.09 -0.10 -0.02 -0.04 0.02 -0.07 -0.04 0.14 9 8 -0.05 0.03 0.01 -0.02 0.01 -0.01 -0.06 0.01 -0.06 10 1 -0.09 0.03 -0.23 -0.12 0.06 -0.08 -0.25 0.12 -0.06 11 8 0.04 -0.03 0.06 0.03 -0.04 0.02 0.06 -0.06 -0.00 12 1 0.02 0.17 0.05 -0.14 0.15 -0.03 -0.22 0.03 -0.13 13 1 -0.03 -0.07 -0.20 -0.04 0.05 0.08 0.18 0.12 0.57 14 1 -0.00 0.09 0.00 -0.26 0.04 -0.02 -0.22 -0.29 -0.17 15 6 -0.05 0.08 0.08 0.07 -0.12 -0.12 -0.03 0.03 0.03 16 6 0.02 -0.06 -0.05 -0.02 0.07 0.04 -0.02 -0.05 0.02 17 6 -0.00 -0.01 0.02 0.02 0.02 -0.02 -0.03 -0.07 0.05 18 6 0.05 -0.06 -0.06 -0.06 0.07 0.07 0.07 -0.00 -0.00 19 6 -0.02 0.01 -0.01 0.02 -0.02 0.02 -0.07 0.04 -0.08 20 6 0.01 -0.03 -0.07 -0.01 0.02 0.07 -0.04 0.04 -0.08 21 1 -0.03 0.06 0.03 -0.01 0.00 0.05 -0.01 0.04 -0.08 22 1 -0.19 0.27 0.28 0.20 -0.26 -0.28 -0.21 0.02 0.02 23 1 -0.11 0.23 0.25 0.13 -0.29 -0.28 0.03 0.07 0.10 24 1 -0.17 0.29 0.30 0.21 -0.28 -0.31 -0.15 -0.00 0.07 25 1 -0.03 0.07 0.06 -0.00 0.00 -0.01 0.02 -0.03 0.01 26 8 -0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.08 -0.01 27 1 -0.01 -0.00 -0.06 0.03 -0.06 0.02 -0.04 0.07 -0.00 28 1 0.06 0.06 0.06 -0.15 0.03 0.05 0.20 -0.04 0.05 31 32 33 A A A Frequencies -- 840.1406 857.3486 919.8991 Red. masses -- 3.4414 1.2565 4.1981 Frc consts -- 1.4312 0.5442 2.0931 IR Inten -- 7.1414 0.2069 2.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 0.19 -0.01 -0.00 -0.01 0.18 0.02 -0.07 2 6 -0.02 -0.16 -0.03 0.00 0.01 0.00 -0.13 0.14 0.02 3 6 -0.01 -0.11 -0.06 0.00 0.01 0.00 -0.19 -0.04 0.25 4 6 -0.03 0.03 0.04 0.00 -0.00 -0.00 0.09 -0.02 -0.03 5 8 0.00 0.05 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 6 1 0.03 0.14 -0.11 -0.00 -0.01 0.00 -0.08 -0.19 0.18 7 8 -0.03 -0.02 0.05 0.00 0.00 -0.00 0.05 -0.01 -0.09 8 6 0.00 0.06 0.02 0.00 -0.00 -0.00 0.06 -0.02 -0.20 9 8 0.07 -0.01 0.02 -0.00 0.00 -0.00 0.05 0.01 0.06 10 1 0.15 -0.05 0.10 -0.01 0.00 -0.01 0.13 -0.04 0.04 11 8 -0.03 0.04 -0.03 0.00 -0.00 0.00 -0.04 0.05 0.03 12 1 -0.04 -0.18 -0.08 0.00 0.01 0.01 -0.20 0.16 0.30 13 1 -0.13 -0.11 -0.35 0.01 0.00 0.01 -0.37 0.23 0.24 14 1 -0.06 0.21 0.09 -0.00 -0.01 -0.00 0.03 -0.11 -0.05 15 6 0.05 -0.07 -0.07 -0.00 -0.00 0.00 0.05 0.00 -0.00 16 6 -0.03 -0.03 0.05 -0.03 0.06 0.05 -0.01 -0.01 0.03 17 6 -0.04 -0.08 0.07 -0.02 0.05 0.04 -0.03 -0.06 0.03 18 6 0.05 0.05 0.06 0.00 -0.01 -0.01 0.02 -0.00 -0.00 19 6 -0.09 0.04 -0.11 0.03 -0.05 -0.05 -0.05 0.03 -0.05 20 6 -0.05 0.06 -0.09 0.02 -0.04 -0.04 -0.02 0.03 -0.03 21 1 -0.11 0.21 0.06 -0.14 0.27 0.30 -0.01 -0.01 -0.09 22 1 -0.21 -0.10 -0.11 -0.17 0.35 0.36 -0.11 -0.02 -0.04 23 1 0.15 -0.17 -0.12 -0.04 0.07 0.07 -0.01 0.05 0.05 24 1 -0.05 -0.25 -0.16 0.17 -0.29 -0.30 -0.10 -0.04 0.02 25 1 -0.00 -0.01 0.05 0.19 -0.36 -0.36 0.01 -0.08 -0.02 26 8 -0.01 0.07 -0.02 0.00 -0.00 0.00 -0.01 -0.10 0.02 27 1 -0.06 0.24 -0.09 0.01 -0.01 0.01 -0.08 0.14 -0.03 28 1 0.24 0.19 0.18 -0.02 -0.00 -0.01 0.33 -0.11 -0.10 34 35 36 A A A Frequencies -- 930.7782 980.1829 982.5558 Red. masses -- 1.4542 2.6912 1.4868 Frc consts -- 0.7423 1.5234 0.8457 IR Inten -- 2.0914 4.2722 1.7195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.02 -0.08 0.06 -0.01 0.03 -0.02 2 6 0.01 0.01 -0.03 0.01 -0.12 0.01 -0.00 0.04 -0.01 3 6 0.00 0.01 0.04 -0.09 0.24 0.06 0.03 -0.07 -0.01 4 6 -0.01 -0.01 -0.02 -0.02 0.00 -0.07 0.00 -0.00 0.02 5 8 0.00 -0.00 0.00 0.01 -0.08 0.03 -0.00 0.02 -0.01 6 1 -0.01 -0.02 0.02 -0.04 -0.15 0.08 0.01 0.04 -0.02 7 8 0.01 0.00 -0.01 0.05 0.01 -0.06 -0.01 -0.00 0.02 8 6 0.01 -0.01 -0.01 0.00 -0.04 -0.01 -0.00 0.01 0.00 9 8 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.00 -0.00 -0.15 0.08 -0.08 0.04 -0.02 0.02 11 8 0.00 -0.00 0.00 0.00 -0.06 0.03 -0.00 0.02 -0.01 12 1 -0.00 0.03 0.04 -0.08 0.48 0.13 0.03 -0.14 -0.04 13 1 0.03 0.00 0.05 0.29 -0.23 -0.26 -0.08 0.07 0.08 14 1 0.05 -0.08 -0.05 0.01 0.17 0.10 -0.01 -0.06 -0.04 15 6 -0.03 0.05 0.05 0.02 -0.01 0.01 -0.01 0.01 0.01 16 6 0.04 -0.07 -0.07 -0.02 0.03 0.03 -0.03 0.05 0.05 17 6 -0.01 0.02 0.02 0.02 -0.04 -0.04 0.04 -0.07 -0.07 18 6 -0.04 0.06 0.06 -0.01 0.01 0.02 -0.02 0.03 0.03 19 6 0.01 -0.01 -0.01 -0.03 0.03 0.01 -0.01 0.03 0.04 20 6 0.03 -0.06 -0.06 0.02 -0.01 -0.04 0.03 -0.06 -0.05 21 1 -0.17 0.33 0.35 -0.07 0.17 0.15 -0.14 0.28 0.32 22 1 -0.04 0.09 0.09 0.02 -0.12 -0.12 0.10 -0.16 -0.16 23 1 0.19 -0.37 -0.38 0.04 -0.12 -0.06 0.10 -0.18 -0.19 24 1 0.07 -0.11 -0.11 -0.10 0.22 0.23 -0.21 0.40 0.40 25 1 -0.20 0.38 0.37 0.08 -0.18 -0.17 0.16 -0.30 -0.30 26 8 -0.00 -0.02 0.00 -0.00 0.10 -0.02 0.00 -0.03 0.01 27 1 0.00 -0.03 0.01 -0.00 0.09 -0.03 0.00 -0.03 0.02 28 1 0.05 -0.02 -0.01 0.06 0.05 0.05 -0.01 -0.01 -0.02 37 38 39 A A A Frequencies -- 1000.4870 1020.0828 1026.8219 Red. masses -- 1.3186 5.6826 2.9178 Frc consts -- 0.7777 3.4839 1.8126 IR Inten -- 0.4821 1.6616 13.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.03 0.04 0.10 -0.13 0.09 0.19 2 6 -0.01 0.00 0.02 0.08 -0.02 -0.07 0.17 -0.02 -0.15 3 6 -0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.08 -0.06 0.09 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 5 8 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.02 6 1 0.00 0.00 -0.01 -0.02 -0.04 0.04 -0.04 -0.07 0.08 7 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 8 6 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.03 -0.00 -0.06 9 8 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 10 1 -0.01 0.00 -0.00 0.03 -0.01 0.01 0.08 -0.03 0.04 11 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 12 1 0.02 -0.00 -0.01 -0.25 0.02 0.04 -0.51 -0.00 0.06 13 1 -0.01 0.00 -0.02 0.11 -0.03 0.10 0.24 -0.06 0.24 14 1 -0.01 0.04 0.03 0.03 -0.14 -0.11 0.07 -0.36 -0.27 15 6 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.05 -0.03 16 6 -0.01 0.01 0.00 -0.21 0.15 -0.25 0.03 -0.01 0.07 17 6 0.02 -0.03 -0.03 -0.01 -0.00 0.00 0.03 0.04 -0.03 18 6 -0.02 0.06 0.06 0.35 0.12 0.06 -0.07 -0.03 -0.00 19 6 0.04 -0.07 -0.07 -0.01 0.01 -0.01 0.02 -0.03 0.01 20 6 -0.03 0.04 0.05 -0.14 -0.26 0.19 0.02 0.09 -0.03 21 1 0.13 -0.30 -0.31 -0.13 -0.28 0.20 0.10 -0.05 -0.18 22 1 -0.22 0.41 0.42 -0.02 -0.05 -0.02 -0.04 0.02 0.08 23 1 0.19 -0.32 -0.34 0.35 0.14 0.09 -0.05 -0.08 0.00 24 1 -0.12 0.21 0.21 -0.02 0.00 -0.02 0.02 0.08 0.02 25 1 0.03 -0.07 -0.08 -0.19 0.15 -0.29 0.05 -0.14 -0.02 26 8 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 27 1 -0.01 0.02 -0.01 0.03 -0.07 0.02 0.07 -0.25 0.04 28 1 -0.00 -0.01 -0.01 -0.04 0.03 0.10 -0.12 0.10 0.20 40 41 42 A A A Frequencies -- 1048.9232 1055.8903 1083.2156 Red. masses -- 2.2669 4.6461 2.6162 Frc consts -- 1.4695 3.0519 1.8086 IR Inten -- 10.3900 23.3671 72.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.01 0.10 0.10 -0.02 0.23 -0.03 2 6 0.00 0.01 0.03 -0.21 -0.00 -0.22 0.03 -0.09 -0.00 3 6 -0.03 -0.01 -0.02 0.31 0.07 0.20 -0.04 0.06 -0.04 4 6 0.01 0.00 0.01 -0.10 0.03 -0.07 -0.01 0.02 -0.01 5 8 -0.00 0.00 -0.00 0.01 -0.04 0.03 -0.00 -0.03 0.01 6 1 -0.00 0.00 -0.00 0.06 0.05 -0.03 0.01 0.02 -0.03 7 8 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.01 0.00 -0.01 8 6 -0.01 0.00 -0.00 0.07 0.00 0.05 -0.02 -0.01 0.01 9 8 0.01 -0.00 0.01 -0.14 0.01 -0.06 0.02 -0.01 0.01 10 1 -0.00 0.01 -0.00 0.02 -0.08 0.04 -0.07 0.05 -0.04 11 8 -0.00 0.00 -0.00 0.02 -0.05 0.02 0.00 -0.01 -0.00 12 1 -0.02 -0.01 -0.02 0.54 0.05 0.21 0.08 0.15 -0.01 13 1 -0.01 0.02 0.00 -0.19 -0.01 -0.00 -0.05 -0.05 -0.17 14 1 -0.01 0.04 0.04 -0.20 -0.11 -0.26 0.27 0.02 0.04 15 6 -0.03 -0.00 0.00 0.06 -0.05 -0.04 0.05 0.04 -0.05 16 6 -0.03 -0.07 0.05 -0.03 0.00 0.01 0.08 -0.01 0.06 17 6 0.00 0.14 -0.14 -0.00 0.02 -0.02 -0.06 -0.07 0.03 18 6 0.11 0.04 0.02 0.04 0.00 0.01 0.01 0.06 -0.05 19 6 0.05 -0.12 0.14 -0.01 -0.02 0.01 0.04 -0.02 0.04 20 6 -0.05 0.04 -0.08 -0.02 0.04 -0.00 -0.08 -0.05 0.01 21 1 -0.38 0.10 -0.22 -0.05 -0.06 -0.17 -0.41 -0.04 -0.20 22 1 -0.22 -0.37 0.22 -0.11 -0.09 0.05 0.15 0.06 0.01 23 1 0.13 0.04 0.03 0.04 -0.01 0.05 -0.04 0.33 -0.34 24 1 -0.32 0.16 -0.33 -0.07 0.02 -0.07 -0.29 -0.06 -0.09 25 1 -0.30 -0.27 0.14 -0.07 -0.13 -0.02 0.26 0.09 -0.01 26 8 0.00 0.01 -0.00 -0.01 -0.04 -0.00 -0.01 -0.14 0.05 27 1 -0.01 0.06 -0.01 0.02 -0.10 0.02 -0.05 -0.01 -0.00 28 1 0.04 -0.03 -0.02 0.26 -0.01 0.03 -0.09 0.25 0.01 43 44 45 A A A Frequencies -- 1112.0830 1140.7577 1169.9865 Red. masses -- 1.9727 2.5622 2.0854 Frc consts -- 1.4374 1.9645 1.6819 IR Inten -- 33.0631 195.7707 239.6164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 -0.05 -0.01 -0.03 0.03 0.01 0.04 -0.07 2 6 0.01 -0.05 0.01 0.03 0.02 -0.01 0.02 -0.05 0.05 3 6 -0.04 0.04 -0.05 -0.07 -0.01 0.01 -0.02 -0.01 -0.00 4 6 0.00 0.03 0.00 0.01 0.24 -0.00 0.00 0.01 0.00 5 8 -0.01 -0.03 0.02 -0.05 -0.16 0.12 -0.00 0.00 -0.00 6 1 0.02 0.05 -0.06 0.17 0.40 -0.41 -0.01 -0.02 0.03 7 8 0.00 0.00 -0.01 0.03 -0.01 -0.06 0.00 -0.00 -0.01 8 6 -0.03 -0.01 0.01 0.04 -0.01 -0.06 0.17 0.04 0.03 9 8 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.14 0.07 -0.07 10 1 -0.08 0.05 -0.05 0.07 -0.03 0.04 0.46 -0.27 0.28 11 8 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.06 0.03 12 1 0.18 0.06 -0.02 0.14 -0.64 -0.16 -0.54 -0.13 -0.08 13 1 -0.10 0.01 -0.10 0.07 0.00 0.08 0.10 -0.08 -0.10 14 1 0.32 -0.03 0.03 0.11 -0.10 -0.04 -0.21 0.19 0.12 15 6 0.02 -0.03 0.02 -0.02 -0.01 -0.00 0.04 0.04 0.01 16 6 -0.09 -0.01 -0.03 0.01 0.01 -0.00 -0.01 -0.01 0.00 17 6 0.03 0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.01 18 6 0.02 -0.04 0.05 -0.01 0.00 -0.00 0.01 0.01 -0.00 19 6 -0.05 0.01 -0.04 0.01 0.00 0.01 -0.03 -0.00 -0.01 20 6 0.08 0.05 -0.00 -0.01 -0.01 -0.00 0.02 0.00 0.01 21 1 0.40 0.01 0.14 -0.05 -0.00 -0.02 0.05 0.01 0.03 22 1 -0.23 -0.13 0.01 0.05 0.03 -0.01 -0.11 -0.07 0.02 23 1 0.06 -0.31 0.34 -0.01 0.03 -0.04 0.01 0.01 -0.01 24 1 0.17 0.04 0.05 0.01 0.00 0.01 -0.01 -0.01 0.01 25 1 -0.37 -0.25 0.04 0.06 0.05 -0.02 -0.12 -0.09 0.05 26 8 -0.00 -0.09 0.04 0.00 0.02 -0.01 -0.01 -0.03 0.03 27 1 -0.02 -0.04 0.02 0.01 -0.02 -0.01 -0.02 0.00 -0.00 28 1 0.03 0.19 -0.05 0.04 -0.08 0.02 -0.16 0.20 -0.02 46 47 48 A A A Frequencies -- 1182.3319 1197.8248 1210.2346 Red. masses -- 1.1450 1.2774 2.3192 Frc consts -- 0.9430 1.0799 2.0013 IR Inten -- 2.1140 9.2188 20.7256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.04 0.02 0.01 -0.10 -0.05 -0.01 2 6 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 9 8 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.02 0.02 10 1 0.04 -0.02 0.02 0.02 -0.01 0.01 -0.11 0.06 -0.07 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 12 1 -0.02 -0.00 -0.01 -0.03 0.04 0.01 0.07 -0.12 -0.02 13 1 -0.00 -0.00 -0.01 -0.04 0.01 -0.01 0.13 -0.03 0.03 14 1 0.01 0.01 0.01 0.01 0.01 0.00 -0.08 -0.01 -0.02 15 6 0.01 -0.00 0.01 -0.10 -0.04 -0.02 0.24 0.10 0.03 16 6 0.01 0.01 -0.01 0.04 0.03 -0.01 0.05 0.02 0.00 17 6 -0.05 0.00 -0.03 -0.02 0.03 -0.04 -0.08 -0.06 0.02 18 6 0.01 -0.05 0.05 -0.01 -0.01 -0.00 0.02 0.01 -0.00 19 6 0.04 0.04 -0.02 -0.00 -0.04 0.04 -0.10 -0.01 -0.04 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.08 0.01 0.03 21 1 -0.17 0.02 -0.10 0.49 -0.05 0.27 0.08 0.01 0.04 22 1 0.36 0.31 -0.11 -0.23 -0.23 0.11 -0.45 -0.30 0.05 23 1 0.08 -0.46 0.49 -0.01 0.00 -0.01 0.02 -0.02 0.03 24 1 -0.41 0.02 -0.23 -0.33 0.04 -0.22 -0.54 -0.04 -0.24 25 1 0.12 0.10 -0.04 0.44 0.37 -0.14 0.04 -0.00 0.01 26 8 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.01 27 1 0.01 -0.02 0.01 -0.03 0.13 -0.02 0.07 -0.27 0.05 28 1 0.01 0.02 -0.01 0.05 0.09 0.01 -0.22 -0.18 -0.01 49 50 51 A A A Frequencies -- 1226.1287 1264.5856 1278.7905 Red. masses -- 1.4550 1.2208 1.4228 Frc consts -- 1.2888 1.1503 1.3708 IR Inten -- 106.1295 22.8586 5.6492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 0.01 -0.02 0.03 -0.05 -0.01 -0.04 2 6 -0.02 0.01 0.02 0.01 -0.00 0.00 -0.01 0.01 0.05 3 6 -0.09 0.03 -0.06 0.02 -0.06 -0.03 0.04 -0.04 -0.01 4 6 0.03 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 5 8 0.01 0.02 -0.03 -0.02 -0.01 0.05 -0.02 0.00 0.03 6 1 -0.07 -0.18 0.15 0.11 0.33 -0.29 0.08 0.24 -0.20 7 8 -0.02 -0.00 0.02 0.03 0.01 -0.04 0.02 0.01 -0.02 8 6 0.05 0.02 0.04 -0.01 0.01 0.03 -0.01 -0.00 0.01 9 8 -0.04 0.04 -0.03 -0.00 0.01 -0.01 0.01 -0.01 0.00 10 1 0.28 -0.14 0.16 0.12 -0.06 0.07 -0.06 0.03 -0.04 11 8 0.01 -0.04 0.01 0.01 -0.02 0.00 -0.00 0.01 -0.01 12 1 0.39 -0.02 -0.03 -0.18 0.58 0.13 -0.28 0.20 0.04 13 1 -0.17 0.07 0.00 -0.39 0.16 0.03 0.06 -0.02 -0.03 14 1 0.55 -0.22 -0.03 0.21 -0.07 -0.01 -0.04 0.05 0.06 15 6 0.02 -0.03 0.02 0.00 0.03 -0.02 0.03 -0.09 0.08 16 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 -0.03 17 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.04 0.01 -0.03 18 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 19 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.02 20 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.03 21 1 -0.05 0.01 -0.04 0.03 -0.00 0.03 -0.14 0.02 -0.10 22 1 -0.07 -0.06 0.01 0.02 0.02 -0.01 -0.13 -0.10 0.02 23 1 -0.01 0.06 -0.06 0.00 -0.01 0.01 -0.01 0.05 -0.05 24 1 0.01 -0.00 0.01 -0.05 -0.00 -0.02 0.12 -0.00 0.06 25 1 0.07 0.05 -0.04 -0.04 -0.04 0.02 0.12 0.13 -0.06 26 8 -0.01 0.03 -0.02 -0.00 0.01 -0.02 -0.01 0.01 0.02 27 1 0.07 -0.22 0.06 -0.00 0.02 -0.01 0.10 -0.39 0.11 28 1 0.32 -0.23 -0.03 -0.24 -0.27 0.06 0.57 0.30 -0.13 52 53 54 A A A Frequencies -- 1321.3934 1337.3039 1347.4832 Red. masses -- 1.3864 2.0716 1.5747 Frc consts -- 1.4263 2.1828 1.6846 IR Inten -- 4.6498 1.5471 7.6490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.03 0.05 0.02 -0.02 0.06 0.02 2 6 0.02 0.03 -0.04 -0.05 0.02 0.04 -0.08 0.02 0.03 3 6 -0.06 -0.04 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.01 4 6 0.01 -0.03 -0.00 0.01 -0.05 0.01 0.00 -0.04 0.00 5 8 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 6 1 0.03 0.13 -0.11 0.05 0.17 -0.14 0.03 0.10 -0.08 7 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 8 6 -0.13 -0.03 -0.02 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 9 8 0.03 0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.49 -0.22 0.27 0.05 -0.02 0.03 0.09 -0.04 0.05 11 8 0.03 -0.03 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 12 1 0.48 0.20 0.12 -0.14 -0.02 -0.02 -0.19 -0.06 -0.04 13 1 0.31 -0.09 0.03 0.47 -0.19 -0.06 0.50 -0.21 -0.04 14 1 -0.31 0.03 -0.06 0.10 0.01 0.05 0.25 -0.05 0.02 15 6 0.01 -0.00 0.01 -0.03 0.07 -0.11 0.02 -0.02 0.02 16 6 -0.00 0.00 -0.00 -0.09 -0.07 0.03 0.08 0.05 -0.01 17 6 -0.00 -0.00 -0.00 0.10 -0.00 0.06 -0.06 -0.00 -0.03 18 6 0.00 -0.00 0.00 -0.01 0.08 -0.08 0.01 -0.06 0.06 19 6 0.00 0.00 -0.00 -0.08 -0.08 0.03 0.05 0.04 -0.01 20 6 0.00 0.00 -0.00 0.09 -0.00 0.06 -0.08 -0.00 -0.04 21 1 -0.03 0.00 -0.02 -0.05 0.00 -0.03 0.22 -0.03 0.13 22 1 -0.02 -0.01 0.00 0.13 0.10 -0.03 0.02 0.01 -0.00 23 1 0.00 -0.00 0.01 0.02 -0.11 0.12 -0.02 0.11 -0.13 24 1 0.01 -0.00 0.01 -0.12 0.00 -0.08 -0.03 -0.01 -0.01 25 1 0.01 0.01 -0.00 0.10 0.07 -0.04 -0.20 -0.19 0.07 26 8 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 27 1 -0.02 0.08 -0.02 0.00 -0.01 0.00 -0.08 0.35 -0.09 28 1 -0.05 0.28 0.01 0.60 -0.30 -0.13 0.01 -0.44 -0.03 55 56 57 A A A Frequencies -- 1362.7852 1367.9959 1373.7295 Red. masses -- 1.2764 1.6105 1.6886 Frc consts -- 1.3966 1.7757 1.8776 IR Inten -- 20.5136 71.9286 32.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.08 0.01 0.01 -0.07 0.01 2 6 0.06 -0.03 -0.00 -0.06 0.04 -0.02 -0.07 0.04 0.01 3 6 -0.03 0.01 0.01 -0.04 0.03 0.00 0.07 -0.06 -0.03 4 6 0.01 -0.02 0.00 0.03 -0.14 0.02 -0.03 0.15 -0.01 5 8 -0.00 0.00 0.00 -0.02 0.04 0.02 0.02 -0.04 -0.02 6 1 0.01 0.05 -0.04 0.09 0.32 -0.26 -0.09 -0.32 0.26 7 8 -0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.03 0.02 8 6 0.02 0.01 0.01 0.08 0.02 0.02 -0.07 -0.01 -0.01 9 8 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.02 0.01 0.00 10 1 -0.04 0.02 -0.02 -0.18 0.08 -0.10 0.12 -0.05 0.07 11 8 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 0.00 12 1 0.15 -0.01 0.02 0.14 -0.16 -0.03 -0.28 0.24 0.02 13 1 -0.18 0.07 0.03 0.16 -0.05 -0.03 0.13 -0.04 -0.01 14 1 -0.31 0.15 0.04 0.33 -0.24 -0.10 0.38 -0.18 -0.04 15 6 -0.01 0.05 -0.06 -0.00 0.03 -0.02 0.00 0.04 -0.04 16 6 0.04 0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 17 6 0.02 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.01 0.02 18 6 0.01 -0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.01 20 6 -0.06 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 21 1 0.39 -0.05 0.22 0.06 -0.00 0.04 0.14 -0.01 0.08 22 1 0.25 0.19 -0.05 0.08 0.07 -0.02 0.14 0.11 -0.04 23 1 -0.02 0.15 -0.16 -0.01 0.05 -0.05 -0.01 0.08 -0.09 24 1 -0.23 0.00 -0.13 -0.08 -0.00 -0.04 -0.16 -0.00 -0.09 25 1 -0.29 -0.26 0.10 -0.09 -0.07 0.04 -0.15 -0.12 0.05 26 8 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 27 1 0.07 -0.28 0.06 -0.00 0.01 0.01 0.03 -0.13 0.05 28 1 0.33 -0.03 -0.07 -0.21 0.61 0.11 0.05 0.49 0.04 58 59 60 A A A Frequencies -- 1404.0147 1449.6345 1476.1098 Red. masses -- 1.9935 1.4556 1.0920 Frc consts -- 2.3153 1.8022 1.4018 IR Inten -- 62.4754 77.8608 7.2131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.16 -0.06 0.02 -0.00 -0.01 -0.00 2 6 0.00 -0.04 -0.00 0.05 -0.00 -0.00 -0.03 -0.04 -0.07 3 6 0.09 0.17 0.03 0.00 0.00 -0.00 -0.01 -0.02 -0.01 4 6 0.01 -0.09 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 0.04 0.11 -0.08 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.16 -0.06 -0.08 0.01 0.01 -0.00 0.01 -0.00 0.01 9 8 0.04 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.33 -0.14 0.19 -0.02 0.01 -0.01 -0.01 0.00 -0.01 11 8 0.03 -0.01 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.00 12 1 -0.36 -0.52 -0.20 -0.03 -0.01 -0.01 0.04 0.04 0.01 13 1 -0.44 0.14 0.06 -0.28 0.13 0.07 0.08 -0.07 0.70 14 1 0.19 0.07 0.05 -0.01 -0.00 -0.01 0.28 0.61 0.18 15 6 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.01 -0.01 16 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 0.00 0.00 17 6 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 19 6 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.00 20 6 0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 -0.01 0.00 21 1 0.01 0.00 0.00 -0.06 0.00 -0.05 -0.00 -0.01 0.01 22 1 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.03 -0.03 0.01 23 1 -0.00 0.01 -0.01 -0.01 0.04 -0.05 0.00 -0.04 0.04 24 1 -0.02 0.00 -0.01 -0.10 -0.00 -0.05 0.02 -0.01 0.02 25 1 0.00 -0.00 -0.00 -0.06 -0.05 0.00 -0.00 -0.01 0.01 26 8 -0.01 0.01 -0.00 0.06 -0.03 0.01 -0.00 0.00 0.00 27 1 0.03 -0.14 0.04 -0.18 0.76 -0.17 0.00 -0.02 -0.01 28 1 -0.01 0.08 0.02 0.37 0.23 -0.07 0.01 0.06 -0.00 61 62 63 A A A Frequencies -- 1487.3633 1531.2300 1624.0969 Red. masses -- 2.1159 2.2014 5.4197 Frc consts -- 2.7579 3.0411 8.4227 IR Inten -- 7.5400 8.4391 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 -0.04 -0.01 -0.01 0.00 -0.03 0.02 2 6 0.01 0.01 0.01 -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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 13 1 -0.04 0.03 -0.10 -0.01 0.01 0.03 -0.00 0.00 -0.00 14 1 -0.02 -0.11 -0.03 0.02 0.01 0.00 0.01 -0.01 -0.00 15 6 -0.01 0.11 -0.11 0.13 0.04 0.03 -0.05 0.20 -0.22 16 6 0.08 -0.01 0.06 -0.06 -0.09 0.06 -0.06 -0.15 0.12 17 6 -0.13 -0.05 -0.02 -0.11 0.04 -0.10 -0.09 0.11 -0.16 18 6 -0.01 0.09 -0.10 0.10 0.03 0.02 0.04 -0.24 0.26 19 6 0.12 0.03 0.03 -0.10 -0.11 0.05 0.03 0.16 -0.14 20 6 -0.08 -0.06 0.02 -0.07 0.05 -0.08 0.12 -0.10 0.16 21 1 0.15 -0.09 0.16 0.38 0.02 0.16 -0.29 -0.07 -0.07 22 1 -0.22 -0.27 0.15 0.39 0.30 -0.08 -0.23 -0.05 -0.07 23 1 0.08 -0.42 0.46 0.11 0.06 -0.00 -0.05 0.34 -0.36 24 1 0.32 -0.08 0.25 0.42 0.02 0.21 0.23 0.11 0.02 25 1 -0.06 -0.15 0.11 0.38 0.26 -0.06 0.27 0.12 0.02 26 8 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 27 1 -0.00 0.00 0.00 -0.02 0.08 -0.02 0.01 -0.06 0.01 28 1 0.22 0.13 -0.01 -0.03 0.01 -0.00 0.18 0.09 -0.01 64 65 66 A A A Frequencies -- 1643.3734 1790.1785 1810.8621 Red. masses -- 5.3917 9.5844 9.7405 Frc consts -- 8.5792 18.0971 18.8192 IR Inten -- 4.3847 283.1831 332.3205 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.00 2 6 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.05 0.01 0.03 0.02 -0.04 4 6 -0.00 -0.00 0.00 -0.10 -0.04 0.16 -0.36 -0.02 0.58 5 8 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 0.01 -0.05 6 1 -0.00 0.00 0.00 -0.03 -0.08 0.07 -0.11 -0.33 0.28 7 8 0.00 0.00 -0.00 0.06 0.01 -0.10 0.22 0.04 -0.37 8 6 0.00 -0.00 0.00 -0.16 0.62 -0.23 0.01 -0.18 0.07 9 8 -0.00 0.00 -0.00 0.03 -0.05 0.02 0.00 0.02 -0.01 10 1 0.00 -0.00 0.00 -0.37 0.18 -0.20 0.12 -0.05 0.07 11 8 -0.00 0.00 -0.00 0.12 -0.38 0.15 -0.03 0.11 -0.05 12 1 0.01 -0.00 0.00 -0.02 -0.16 -0.04 0.15 -0.17 -0.06 13 1 0.00 -0.01 -0.01 0.10 -0.03 0.06 -0.02 0.01 -0.01 14 1 -0.02 0.01 0.00 0.01 0.05 0.00 -0.06 0.01 0.01 15 6 -0.20 -0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.27 0.16 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.25 -0.05 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.12 0.06 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.24 -0.14 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.27 0.04 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.31 0.09 -0.23 0.01 0.00 0.01 -0.00 -0.00 0.00 22 1 0.20 0.24 -0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.14 0.03 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.25 -0.08 0.21 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.29 -0.30 0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 -0.04 0.01 -0.01 -0.13 0.04 0.01 0.02 -0.01 28 1 0.03 -0.03 -0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 67 68 69 A A A Frequencies -- 2939.8615 3049.8619 3057.5950 Red. masses -- 1.0824 1.0652 1.0767 Frc consts -- 5.5118 5.8375 5.9305 IR Inten -- 42.1805 1.8700 6.8963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.05 -0.01 -0.03 -0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.01 0.04 0.01 0.02 -0.07 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.01 0.00 -0.02 0.04 0.13 -0.47 -0.07 -0.23 0.81 13 1 0.00 0.00 -0.00 0.21 0.51 -0.00 0.17 0.41 0.00 14 1 0.00 0.02 -0.05 -0.04 -0.22 0.63 -0.01 -0.09 0.26 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 8 -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 28 1 0.19 -0.07 0.97 0.01 -0.00 0.02 0.00 -0.00 0.03 70 71 72 A A A Frequencies -- 3096.2833 3144.0596 3160.6893 Red. masses -- 1.1042 1.0874 1.0866 Frc consts -- 6.2373 6.3331 6.3958 IR Inten -- 5.4604 10.5023 0.4432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.02 0.07 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.01 -0.04 0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.27 -0.65 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 14 1 -0.04 -0.21 0.65 -0.00 -0.00 0.01 -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 6 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.01 0.01 -0.01 17 6 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.01 0.02 -0.01 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 -0.01 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.04 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.05 -0.10 0.07 22 1 0.00 -0.00 0.00 0.04 -0.03 0.05 -0.36 0.27 -0.45 23 1 0.00 0.00 0.00 -0.10 -0.04 -0.02 0.59 0.21 0.10 24 1 -0.00 -0.00 0.00 0.12 0.25 -0.18 -0.12 -0.24 0.18 25 1 -0.01 0.01 -0.01 0.52 -0.39 0.67 0.13 -0.10 0.17 26 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.00 0.04 0.01 -0.00 0.02 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3170.8907 3183.5556 3200.8552 Red. masses -- 1.0913 1.0960 1.0922 Frc consts -- 6.4647 6.5445 6.5931 IR Inten -- 21.5495 20.1130 3.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 17 6 -0.02 -0.05 0.03 -0.02 -0.04 0.03 0.00 0.00 -0.00 18 6 0.02 0.01 0.00 -0.06 -0.02 -0.01 0.01 0.00 0.00 19 6 0.03 -0.02 0.04 -0.02 0.02 -0.02 0.01 -0.01 0.02 20 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.03 -0.06 0.04 21 1 -0.05 -0.11 0.08 0.06 0.14 -0.10 0.34 0.74 -0.51 22 1 -0.35 0.27 -0.44 0.19 -0.15 0.25 -0.14 0.10 -0.17 23 1 -0.21 -0.08 -0.03 0.67 0.24 0.12 -0.08 -0.03 -0.01 24 1 0.25 0.52 -0.38 0.19 0.41 -0.31 -0.02 -0.03 0.03 25 1 -0.12 0.09 -0.16 -0.08 0.05 -0.10 0.00 -0.00 0.00 26 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3700.6014 3741.3388 3746.2977 Red. masses -- 1.0669 1.0642 1.0643 Frc consts -- 8.6087 8.7764 8.8007 IR Inten -- 408.4321 88.4365 78.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 0.03 -0.04 -0.03 -0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.45 0.70 0.54 0.03 -0.04 -0.03 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.00 10 1 0.03 0.06 -0.01 0.03 0.05 -0.00 0.52 0.84 -0.06 11 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 8 -0.06 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.95 0.24 -0.17 -0.00 -0.00 0.00 -0.06 -0.02 0.01 28 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 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 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 224.06847 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1802.848461 6676.079739 7705.618331 X 0.999979 0.004887 0.004361 Y -0.004800 0.999793 -0.019790 Z -0.004457 0.019768 0.999795 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04804 0.01297 0.01124 Rotational constants (GHZ): 1.00105 0.27033 0.23421 Zero-point vibrational energy 576788.9 (Joules/Mol) 137.85586 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.50 36.78 46.87 77.05 108.90 (Kelvin) 150.61 221.63 234.85 302.24 347.57 358.80 416.12 559.84 566.63 596.73 676.54 706.12 770.42 774.83 813.42 879.55 903.52 915.93 919.70 948.43 1025.85 1061.55 1086.10 1125.15 1161.27 1208.78 1233.53 1323.53 1339.18 1410.26 1413.68 1439.48 1467.67 1477.37 1509.17 1519.19 1558.51 1600.04 1641.30 1683.35 1701.11 1723.40 1741.26 1764.13 1819.46 1839.89 1901.19 1924.08 1938.73 1960.74 1968.24 1976.49 2020.06 2085.70 2123.79 2139.98 2203.10 2336.71 2364.45 2575.67 2605.43 4229.81 4388.07 4399.20 4454.86 4523.60 4547.53 4562.20 4580.43 4605.32 5324.34 5382.95 5390.09 Zero-point correction= 0.219687 (Hartree/Particle) Thermal correction to Energy= 0.234642 Thermal correction to Enthalpy= 0.235586 Thermal correction to Gibbs Free Energy= 0.174224 Sum of electronic and zero-point Energies= -802.584706 Sum of electronic and thermal Energies= -802.569751 Sum of electronic and thermal Enthalpies= -802.568807 Sum of electronic and thermal Free Energies= -802.630169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.240 55.589 129.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 32.894 Vibrational 145.463 49.627 54.131 Vibration 1 0.593 1.986 7.036 Vibration 2 0.593 1.985 6.147 Vibration 3 0.594 1.983 5.666 Vibration 4 0.596 1.976 4.682 Vibration 5 0.599 1.965 4.000 Vibration 6 0.605 1.945 3.365 Vibration 7 0.620 1.898 2.622 Vibration 8 0.623 1.888 2.512 Vibration 9 0.642 1.825 2.043 Vibration 10 0.658 1.777 1.791 Vibration 11 0.662 1.764 1.735 Vibration 12 0.686 1.694 1.479 Vibration 13 0.757 1.493 1.004 Vibration 14 0.761 1.483 0.986 Vibration 15 0.778 1.438 0.910 Vibration 16 0.827 1.316 0.737 Vibration 17 0.847 1.270 0.682 Vibration 18 0.890 1.172 0.575 Vibration 19 0.894 1.165 0.568 Vibration 20 0.921 1.106 0.513 Vibration 21 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.728865D-80 -80.137353 -184.523074 Total V=0 0.816015D+21 20.911698 48.150964 Vib (Bot) 0.160373D-94 -94.794868 -218.273249 Vib (Bot) 1 0.126817D+02 1.103178 2.540161 Vib (Bot) 2 0.810202D+01 0.908593 2.092113 Vib (Bot) 3 0.635482D+01 0.803103 1.849213 Vib (Bot) 4 0.385887D+01 0.586460 1.350375 Vib (Bot) 5 0.272256D+01 0.434977 1.001573 Vib (Bot) 6 0.195873D+01 0.291975 0.672298 Vib (Bot) 7 0.131477D+01 0.118850 0.273663 Vib (Bot) 8 0.123729D+01 0.092471 0.212923 Vib (Bot) 9 0.945475D+00 -0.024350 -0.056068 Vib (Bot) 10 0.811100D+00 -0.090925 -0.209363 Vib (Bot) 11 0.782858D+00 -0.106317 -0.244803 Vib (Bot) 12 0.661481D+00 -0.179483 -0.413274 Vib (Bot) 13 0.461689D+00 -0.335650 -0.772864 Vib (Bot) 14 0.454612D+00 -0.342359 -0.788310 Vib (Bot) 15 0.425052D+00 -0.371558 -0.855543 Vib (Bot) 16 0.358650D+00 -0.445329 -1.025409 Vib (Bot) 17 0.337616D+00 -0.471577 -1.085847 Vib (Bot) 18 0.297149D+00 -0.527026 -1.213523 Vib (Bot) 19 0.294602D+00 -0.530765 -1.222131 Vib (Bot) 20 0.273478D+00 -0.563078 -1.296536 Vib (Bot) 21 0.241409D+00 -0.617246 -1.421261 Vib (V=0) 0.179549D+07 6.254183 14.400789 Vib (V=0) 1 0.131916D+02 1.120296 2.579577 Vib (V=0) 2 0.861743D+01 0.935378 2.153787 Vib (V=0) 3 0.687445D+01 0.837238 1.927812 Vib (V=0) 4 0.439113D+01 0.642576 1.479587 Vib (V=0) 5 0.326809D+01 0.514294 1.184206 Vib (V=0) 6 0.252154D+01 0.401666 0.924871 Vib (V=0) 7 0.190664D+01 0.280268 0.645340 Vib (V=0) 8 0.183450D+01 0.263517 0.606771 Vib (V=0) 9 0.156954D+01 0.195773 0.450784 Vib (V=0) 10 0.145283D+01 0.162215 0.373513 Vib (V=0) 11 0.142891D+01 0.155004 0.356909 Vib (V=0) 12 0.132919D+01 0.123587 0.284570 Vib (V=0) 13 0.118056D+01 0.072087 0.165986 Vib (V=0) 14 0.117578D+01 0.070324 0.161928 Vib (V=0) 15 0.115625D+01 0.063053 0.145186 Vib (V=0) 16 0.111533D+01 0.047403 0.109149 Vib (V=0) 17 0.110331D+01 0.042698 0.098316 Vib (V=0) 18 0.108163D+01 0.034080 0.078472 Vib (V=0) 19 0.108034D+01 0.033559 0.077272 Vib (V=0) 20 0.106990D+01 0.029345 0.067568 Vib (V=0) 21 0.105523D+01 0.023346 0.053757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131833D+09 8.120025 18.697049 Rotational 0.344738D+07 6.537490 15.053126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007268 -0.000009028 -0.000017255 2 6 0.000005212 -0.000000642 0.000010638 3 6 -0.000005269 -0.000006778 -0.000009072 4 6 -0.000003176 -0.000002691 -0.000005594 5 8 0.000002785 -0.000003645 0.000004679 6 1 -0.000001446 0.000008422 0.000006443 7 8 0.000002110 0.000004556 -0.000003158 8 6 0.000005435 0.000002473 0.000008689 9 8 0.000003385 0.000002247 0.000001439 10 1 -0.000003682 0.000004366 -0.000001570 11 8 -0.000005429 -0.000009970 -0.000006653 12 1 -0.000000303 0.000001355 -0.000001110 13 1 0.000000903 0.000002890 -0.000000098 14 1 -0.000001815 0.000000057 -0.000001667 15 6 0.000002037 -0.000002168 0.000009363 16 6 -0.000005699 0.000007387 -0.000000749 17 6 0.000013959 -0.000000728 0.000002192 18 6 -0.000004122 -0.000011965 -0.000001328 19 6 -0.000007693 0.000009493 0.000004657 20 6 0.000009939 -0.000002284 -0.000005788 21 1 -0.000001445 -0.000001252 -0.000000541 22 1 0.000000462 -0.000001041 -0.000000155 23 1 0.000000414 0.000000043 -0.000000779 24 1 -0.000001226 -0.000000840 0.000000133 25 1 0.000002558 -0.000002479 -0.000001289 26 8 -0.000003810 0.000015825 -0.000000935 27 1 0.000001719 -0.000007668 0.000009303 28 1 0.000001469 0.000004066 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017255 RMS 0.000005603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012950 RMS 0.000003252 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 --- 0.00046 0.00053 0.00112 0.00236 0.00317 Eigenvalues --- 0.00984 0.01085 0.01633 0.01703 0.01742 Eigenvalues --- 0.01911 0.02030 0.02047 0.02337 0.02445 Eigenvalues --- 0.02638 0.02758 0.02831 0.02902 0.03085 Eigenvalues --- 0.03423 0.03765 0.04571 0.04641 0.04952 Eigenvalues --- 0.05058 0.05674 0.06124 0.06956 0.07500 Eigenvalues --- 0.10073 0.10880 0.11349 0.11798 0.11967 Eigenvalues --- 0.12355 0.12706 0.13779 0.15200 0.15431 Eigenvalues --- 0.15553 0.16602 0.17914 0.19266 0.19286 Eigenvalues --- 0.19618 0.19964 0.20381 0.21386 0.23737 Eigenvalues --- 0.24235 0.25256 0.27800 0.28465 0.29976 Eigenvalues --- 0.30756 0.32889 0.33254 0.33381 0.33841 Eigenvalues --- 0.34923 0.35290 0.35411 0.35689 0.35714 Eigenvalues --- 0.36501 0.39006 0.39527 0.40437 0.40836 Eigenvalues --- 0.41410 0.45971 0.46037 0.50446 0.50924 Eigenvalues --- 0.51070 0.82062 0.87605 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027637 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92874 0.00000 0.00000 0.00005 0.00005 2.92879 R2 2.87020 -0.00001 0.00000 -0.00004 -0.00004 2.87016 R3 2.67686 -0.00001 0.00000 -0.00005 -0.00005 2.67682 R4 2.08119 0.00000 0.00000 0.00001 0.00001 2.08120 R5 2.92177 -0.00001 0.00000 -0.00004 -0.00004 2.92173 R6 2.06243 0.00000 0.00000 0.00001 0.00001 2.06243 R7 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R8 2.88003 0.00001 0.00000 0.00002 0.00002 2.88005 R9 2.87253 0.00000 0.00000 0.00001 0.00001 2.87254 R10 2.06663 0.00000 0.00000 0.00000 0.00000 2.06664 R11 2.55280 0.00000 0.00000 -0.00000 -0.00000 2.55280 R12 2.27053 -0.00000 0.00000 -0.00000 -0.00000 2.27053 R13 1.83490 0.00001 0.00000 0.00002 0.00002 1.83492 R14 2.53878 0.00000 0.00000 0.00000 0.00000 2.53879 R15 2.28082 0.00001 0.00000 0.00001 0.00001 2.28084 R16 1.83451 -0.00001 0.00000 -0.00001 -0.00001 1.83450 R17 5.30794 0.00000 0.00000 -0.00019 -0.00019 5.30775 R18 3.55796 -0.00000 0.00000 -0.00015 -0.00015 3.55781 R19 2.63723 -0.00000 0.00000 0.00001 0.00001 2.63724 R20 2.63336 -0.00000 0.00000 -0.00001 -0.00001 2.63334 R21 2.62693 -0.00001 0.00000 -0.00003 -0.00003 2.62690 R22 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R23 2.62995 0.00001 0.00000 0.00003 0.00003 2.62997 R24 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R25 2.62799 -0.00001 0.00000 -0.00002 -0.00002 2.62797 R26 2.04767 -0.00000 0.00000 -0.00000 -0.00000 2.04767 R27 2.63034 0.00000 0.00000 0.00002 0.00002 2.63036 R28 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R29 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R30 1.83242 0.00001 0.00000 0.00002 0.00002 1.83244 A1 1.92783 -0.00000 0.00000 -0.00002 -0.00002 1.92782 A2 1.96554 -0.00000 0.00000 -0.00004 -0.00004 1.96549 A3 1.88489 -0.00000 0.00000 -0.00001 -0.00001 1.88488 A4 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A5 1.87395 0.00000 0.00000 0.00002 0.00002 1.87397 A6 1.91465 0.00000 0.00000 0.00006 0.00006 1.91471 A7 2.02311 -0.00000 0.00000 -0.00000 -0.00000 2.02311 A8 1.88647 0.00000 0.00000 0.00002 0.00002 1.88649 A9 1.89958 -0.00000 0.00000 -0.00004 -0.00004 1.89955 A10 1.85752 -0.00000 0.00000 -0.00003 -0.00003 1.85750 A11 1.92120 0.00000 0.00000 0.00004 0.00004 1.92124 A12 1.86951 -0.00000 0.00000 0.00000 0.00000 1.86952 A13 1.89238 -0.00000 0.00000 -0.00002 -0.00002 1.89236 A14 2.01442 0.00000 0.00000 0.00006 0.00006 2.01448 A15 1.90795 -0.00000 0.00000 -0.00001 -0.00001 1.90794 A16 1.90206 -0.00000 0.00000 -0.00003 -0.00003 1.90203 A17 1.87931 0.00000 0.00000 0.00001 0.00001 1.87932 A18 1.86349 0.00000 0.00000 -0.00001 -0.00001 1.86347 A19 1.94588 0.00001 0.00000 0.00006 0.00006 1.94594 A20 2.18227 -0.00000 0.00000 -0.00003 -0.00003 2.18224 A21 2.15388 -0.00001 0.00000 -0.00002 -0.00002 2.15385 A22 1.87003 0.00001 0.00000 0.00003 0.00003 1.87006 A23 1.94148 -0.00001 0.00000 -0.00003 -0.00003 1.94145 A24 2.20438 -0.00000 0.00000 0.00002 0.00002 2.20440 A25 2.13699 0.00001 0.00000 0.00001 0.00001 2.13700 A26 1.87937 -0.00000 0.00000 -0.00001 -0.00001 1.87936 A27 1.84117 -0.00000 0.00000 0.00013 0.00013 1.84129 A28 1.96540 0.00000 0.00000 0.00020 0.00020 1.96560 A29 2.09264 -0.00000 0.00000 -0.00001 -0.00001 2.09263 A30 2.11462 -0.00000 0.00000 -0.00000 -0.00000 2.11462 A31 2.07568 0.00000 0.00000 0.00001 0.00001 2.07568 A32 2.10812 -0.00000 0.00000 -0.00001 -0.00001 2.10811 A33 2.08990 -0.00000 0.00000 -0.00002 -0.00002 2.08988 A34 2.08512 0.00000 0.00000 0.00003 0.00003 2.08515 A35 2.09409 0.00000 0.00000 0.00001 0.00001 2.09410 A36 2.09207 0.00000 0.00000 0.00002 0.00002 2.09208 A37 2.09698 -0.00000 0.00000 -0.00002 -0.00002 2.09696 A38 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A39 2.09761 -0.00000 0.00000 -0.00001 -0.00001 2.09760 A40 2.09913 0.00000 0.00000 0.00001 0.00001 2.09914 A41 2.10139 -0.00000 0.00000 -0.00001 -0.00001 2.10138 A42 2.09384 0.00000 0.00000 0.00002 0.00002 2.09386 A43 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08794 A44 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A45 2.07796 0.00000 0.00000 0.00002 0.00002 2.07797 A46 2.10445 -0.00000 0.00000 -0.00002 -0.00002 2.10443 A47 1.65233 0.00000 0.00000 -0.00006 -0.00006 1.65227 A48 1.89693 0.00001 0.00000 0.00002 0.00002 1.89695 D1 -2.66022 0.00000 0.00000 0.00013 0.00013 -2.66010 D2 -0.57794 -0.00000 0.00000 0.00010 0.00010 -0.57783 D3 1.44683 -0.00000 0.00000 0.00010 0.00010 1.44693 D4 1.50114 0.00000 0.00000 0.00017 0.00017 1.50131 D5 -2.69976 0.00000 0.00000 0.00014 0.00014 -2.69961 D6 -0.67499 0.00000 0.00000 0.00014 0.00014 -0.67485 D7 -0.61572 0.00000 0.00000 0.00013 0.00013 -0.61558 D8 1.46657 -0.00000 0.00000 0.00011 0.00011 1.46668 D9 -2.79184 -0.00000 0.00000 0.00010 0.00010 -2.79174 D10 1.44654 0.00000 0.00000 0.00005 0.00005 1.44659 D11 -1.67062 -0.00000 0.00000 -0.00001 -0.00001 -1.67063 D12 -2.67353 -0.00000 0.00000 -0.00001 -0.00001 -2.67354 D13 0.49249 -0.00000 0.00000 -0.00007 -0.00007 0.49242 D14 -0.60471 0.00000 0.00000 0.00006 0.00006 -0.60465 D15 2.56131 0.00000 0.00000 0.00001 0.00001 2.56131 D16 -0.66015 -0.00000 0.00000 -0.00041 -0.00041 -0.66056 D17 -0.65070 0.00000 0.00000 -0.00021 -0.00021 -0.65091 D18 -2.80060 -0.00000 0.00000 -0.00036 -0.00036 -2.80096 D19 -2.79115 0.00000 0.00000 -0.00016 -0.00016 -2.79131 D20 1.43966 -0.00000 0.00000 -0.00041 -0.00041 1.43925 D21 1.44911 0.00000 0.00000 -0.00021 -0.00021 1.44890 D22 2.96447 0.00000 0.00000 0.00027 0.00027 2.96473 D23 -1.18002 -0.00000 0.00000 0.00026 0.00026 -1.17976 D24 0.92027 0.00000 0.00000 0.00027 0.00027 0.92054 D25 0.86645 0.00000 0.00000 0.00027 0.00027 0.86672 D26 3.00515 -0.00000 0.00000 0.00026 0.00026 3.00541 D27 -1.17775 0.00000 0.00000 0.00027 0.00027 -1.17748 D28 -1.15376 0.00000 0.00000 0.00025 0.00025 -1.15350 D29 0.98495 -0.00000 0.00000 0.00024 0.00024 0.98519 D30 3.08523 -0.00000 0.00000 0.00026 0.00026 3.08549 D31 -1.59413 0.00000 0.00000 -0.00012 -0.00012 -1.59425 D32 1.49723 0.00000 0.00000 -0.00010 -0.00010 1.49712 D33 2.48348 -0.00000 0.00000 -0.00016 -0.00016 2.48332 D34 -0.70835 -0.00000 0.00000 -0.00014 -0.00014 -0.70849 D35 0.46836 -0.00000 0.00000 -0.00014 -0.00014 0.46822 D36 -2.72347 0.00000 0.00000 -0.00012 -0.00012 -2.72359 D37 3.13594 -0.00000 0.00000 0.00006 0.00006 3.13601 D38 0.02205 0.00000 0.00000 0.00012 0.00012 0.02217 D39 -1.01371 -0.00000 0.00000 0.00006 0.00006 -1.01365 D40 2.15559 0.00000 0.00000 0.00011 0.00011 2.15570 D41 1.01158 -0.00000 0.00000 0.00005 0.00005 1.01163 D42 -2.10231 0.00000 0.00000 0.00010 0.00010 -2.10221 D43 3.07553 -0.00000 0.00000 -0.00007 -0.00007 3.07547 D44 -0.01679 -0.00000 0.00000 -0.00008 -0.00008 -0.01687 D45 3.12507 0.00000 0.00000 0.00007 0.00007 3.12514 D46 -0.04297 0.00000 0.00000 0.00002 0.00002 -0.04295 D47 0.46582 -0.00000 0.00000 -0.00037 -0.00037 0.46545 D48 0.48164 -0.00000 0.00000 -0.00055 -0.00055 0.48110 D49 -2.64518 0.00000 0.00000 -0.00031 -0.00031 -2.64549 D50 -2.62936 -0.00000 0.00000 -0.00049 -0.00049 -2.62984 D51 -0.15425 0.00000 0.00000 0.00060 0.00060 -0.15365 D52 -3.10647 -0.00000 0.00000 -0.00006 -0.00006 -3.10653 D53 0.04509 0.00000 0.00000 0.00002 0.00002 0.04511 D54 0.01124 -0.00000 0.00000 -0.00000 -0.00000 0.01123 D55 -3.12038 0.00000 0.00000 0.00007 0.00007 -3.12031 D56 3.10738 -0.00000 0.00000 -0.00001 -0.00001 3.10737 D57 -0.05277 0.00000 0.00000 0.00003 0.00003 -0.05275 D58 -0.01002 -0.00000 0.00000 -0.00007 -0.00007 -0.01008 D59 3.11302 -0.00000 0.00000 -0.00003 -0.00003 3.11299 D60 -0.00437 0.00000 0.00000 0.00003 0.00003 -0.00435 D61 -3.13578 0.00000 0.00000 0.00003 0.00003 -3.13575 D62 3.12727 -0.00000 0.00000 -0.00005 -0.00005 3.12723 D63 -0.00413 -0.00000 0.00000 -0.00004 -0.00004 -0.00417 D64 -0.00381 0.00000 0.00000 0.00002 0.00002 -0.00379 D65 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D66 3.12757 0.00000 0.00000 0.00001 0.00001 3.12758 D67 -0.00475 -0.00000 0.00000 -0.00001 -0.00001 -0.00476 D68 0.00499 -0.00000 0.00000 -0.00009 -0.00009 0.00490 D69 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13127 D70 3.13731 -0.00000 0.00000 -0.00007 -0.00007 3.13724 D71 0.00104 0.00000 0.00000 0.00002 0.00002 0.00107 D72 0.00200 0.00000 0.00000 0.00011 0.00011 0.00211 D73 -3.12075 0.00000 0.00000 0.00008 0.00008 -3.12068 D74 3.13828 0.00000 0.00000 0.00002 0.00002 3.13830 D75 0.01553 -0.00000 0.00000 -0.00002 -0.00002 0.01551 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-6.385766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5498 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5188 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4165 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5461 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.524 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5201 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3509 -DE/DX = 0.0 ! ! R12 R(4,7) 1.2015 -DE/DX = 0.0 ! ! R13 R(5,6) 0.971 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3435 -DE/DX = 0.0 ! ! R15 R(8,11) 1.207 -DE/DX = 0.0 ! ! R16 R(9,10) 0.9708 -DE/DX = 0.0 ! ! R17 R(11,26) 2.8088 -DE/DX = 0.0 ! ! R18 R(11,27) 1.8828 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3956 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3935 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3901 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0857 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3917 -DE/DX = 0.0 ! ! R24 R(17,24) 1.0838 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3907 -DE/DX = 0.0 ! ! R26 R(18,23) 1.0836 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3919 -DE/DX = 0.0 ! ! R28 R(19,22) 1.0839 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0818 -DE/DX = 0.0 ! ! R30 R(26,27) 0.9697 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.4566 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.6169 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.9963 -DE/DX = 0.0 ! ! A4 A(15,1,26) 108.5671 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.3695 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.7014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9159 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0868 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.8381 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.4283 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0764 -DE/DX = 0.0 ! ! A12 A(13,2,14) 107.1153 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.4255 -DE/DX = 0.0 ! ! A14 A(2,3,8) 115.4178 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3174 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.9799 -DE/DX = 0.0 ! ! A17 A(4,3,12) 107.6763 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.7699 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4907 -DE/DX = 0.0 ! ! A20 A(3,4,7) 125.035 -DE/DX = 0.0 ! ! A21 A(5,4,7) 123.4082 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.1447 -DE/DX = 0.0 ! ! A23 A(3,8,9) 111.2385 -DE/DX = 0.0 ! ! A24 A(3,8,11) 126.3015 -DE/DX = 0.0 ! ! A25 A(9,8,11) 122.4404 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.6798 -DE/DX = 0.0 ! ! A27 A(8,11,26) 105.4911 -DE/DX = 0.0 ! ! A28 A(8,11,27) 112.6094 -DE/DX = 0.0 ! ! A29 A(1,15,16) 119.8992 -DE/DX = 0.0 ! ! A30 A(1,15,20) 121.1588 -DE/DX = 0.0 ! ! A31 A(16,15,20) 118.9275 -DE/DX = 0.0 ! ! A32 A(15,16,17) 120.7866 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.7426 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.4684 -DE/DX = 0.0 ! ! A35 A(16,17,18) 119.9828 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.8666 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.148 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.5423 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.1841 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.2715 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.4006 -DE/DX = 0.0 ! ! A42 A(18,19,22) 119.9684 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.6303 -DE/DX = 0.0 ! ! A44 A(15,20,19) 120.357 -DE/DX = 0.0 ! ! A45 A(15,20,21) 119.0583 -DE/DX = 0.0 ! ! A46 A(19,20,21) 120.5761 -DE/DX = 0.0 ! ! A47 A(1,26,11) 94.6714 -DE/DX = 0.0 ! ! A48 A(1,26,27) 108.6858 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -152.4196 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -33.1133 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 82.8974 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 86.0089 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) -154.6848 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -38.674 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -35.2779 -DE/DX = 0.0 ! ! D8 D(28,1,2,13) 84.0284 -DE/DX = 0.0 ! ! D9 D(28,1,2,14) -159.9609 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 82.8808 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -95.7195 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -153.1819 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 28.2178 -DE/DX = 0.0 ! ! D14 D(28,1,15,16) -34.6475 -DE/DX = 0.0 ! ! D15 D(28,1,15,20) 146.7522 -DE/DX = 0.0 ! ! D16 D(2,1,26,11) -37.8238 -DE/DX = 0.0 ! ! D17 D(2,1,26,27) -37.2826 -DE/DX = 0.0 ! ! D18 D(15,1,26,11) -160.4625 -DE/DX = 0.0 ! ! D19 D(15,1,26,27) -159.9213 -DE/DX = 0.0 ! ! D20 D(28,1,26,11) 82.4865 -DE/DX = 0.0 ! ! D21 D(28,1,26,27) 83.0277 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 169.8515 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) -67.6099 -DE/DX = 0.0 ! ! D24 D(1,2,3,12) 52.7274 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 49.644 -DE/DX = 0.0 ! ! D26 D(13,2,3,8) 172.1825 -DE/DX = 0.0 ! ! D27 D(13,2,3,12) -67.4802 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) -66.1053 -DE/DX = 0.0 ! ! D29 D(14,2,3,8) 56.4332 -DE/DX = 0.0 ! ! D30 D(14,2,3,12) 176.7705 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -91.3371 -DE/DX = 0.0 ! ! D32 D(2,3,4,7) 85.7847 -DE/DX = 0.0 ! ! D33 D(8,3,4,5) 142.2928 -DE/DX = 0.0 ! ! D34 D(8,3,4,7) -40.5854 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 26.8351 -DE/DX = 0.0 ! ! D36 D(12,3,4,7) -156.0431 -DE/DX = 0.0 ! ! D37 D(2,3,8,9) 179.6762 -DE/DX = 0.0 ! ! D38 D(2,3,8,11) 1.2634 -DE/DX = 0.0 ! ! D39 D(4,3,8,9) -58.081 -DE/DX = 0.0 ! ! D40 D(4,3,8,11) 123.5061 -DE/DX = 0.0 ! ! D41 D(12,3,8,9) 57.9592 -DE/DX = 0.0 ! ! D42 D(12,3,8,11) -120.4537 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 176.2151 -DE/DX = 0.0 ! ! D44 D(7,4,5,6) -0.9618 -DE/DX = 0.0 ! ! D45 D(3,8,9,10) 179.0535 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -2.4621 -DE/DX = 0.0 ! ! D47 D(3,8,11,26) 26.6893 -DE/DX = 0.0 ! ! D48 D(3,8,11,27) 27.5961 -DE/DX = 0.0 ! ! D49 D(9,8,11,26) -151.5577 -DE/DX = 0.0 ! ! D50 D(9,8,11,27) -150.651 -DE/DX = 0.0 ! ! D51 D(8,11,26,1) -8.8377 -DE/DX = 0.0 ! ! D52 D(1,15,16,17) -177.9877 -DE/DX = 0.0 ! ! D53 D(1,15,16,25) 2.5837 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.6438 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.7848 -DE/DX = 0.0 ! ! D56 D(1,15,20,19) 178.0397 -DE/DX = 0.0 ! ! D57 D(1,15,20,21) -3.0236 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.5739 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 178.3628 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -0.2506 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.6669 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 179.1796 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.2368 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.218 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.687 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.1966 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.2724 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) 0.286 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.4088 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.7545 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0598 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.1143 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -178.8061 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.8101 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) 0.8897 -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 0.135506D+01 0.344422D+01 0.114887D+02 x 0.814192D+00 0.206947D+01 0.690301D+01 y 0.107101D+01 0.272224D+01 0.908040D+01 z 0.161907D+00 0.411525D+00 0.137270D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.146946D+03 0.217751D+02 0.242281D+02 aniso 0.654977D+02 0.970576D+01 0.107991D+02 xx 0.168299D+03 0.249393D+02 0.277487D+02 yx -0.357156D+01 -0.529251D+00 -0.588871D+00 yy 0.146348D+03 0.216865D+02 0.241295D+02 zx 0.292786D+02 0.433864D+01 0.482739D+01 zy -0.107912D+02 -0.159909D+01 -0.177923D+01 zz 0.126191D+03 0.186996D+02 0.208061D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.39688429 -0.71871000 -1.61368901 6 -1.28127111 -2.61113251 -0.13719258 6 0.09563922 -4.26931058 1.83544631 6 -1.88511599 -5.64219421 3.41227114 8 -2.51591389 -4.30431128 5.49288811 1 -3.85653999 -5.22524861 6.34228229 8 -2.85904150 -7.61517659 2.85179536 6 1.93300069 -6.19703811 0.75869213 8 3.04649990 -7.53743795 2.60500633 1 4.17099824 -8.75076164 1.81206363 8 2.42633479 -6.50727562 -1.44642197 1 1.18164779 -3.05704064 3.10900413 1 -2.70352502 -1.53375697 0.89724399 1 -2.28708043 -3.80481555 -1.48812502 6 -1.14871389 1.54947193 -2.45303838 6 -1.57970576 3.53950594 -0.77703673 6 -3.05455154 5.59580403 -1.48217284 6 -4.11296202 5.69073593 -3.88787126 6 -3.67627171 3.72301555 -5.57420508 6 -2.20120237 1.66418981 -4.86419577 1 -1.82805663 0.14800799 -6.18358796 1 -4.47920572 3.79211295 -7.45721365 1 -5.25570377 7.29514926 -4.44729740 1 -3.36251033 7.13064489 -0.16165007 1 -0.74087308 3.49361323 1.09478836 8 1.53622271 -1.81940574 -3.77145803 1 2.00309952 -3.54586641 -3.37255542 1 1.87103935 -0.02181178 -0.32041096 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135506D+01 0.344422D+01 0.114887D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135506D+01 0.344422D+01 0.114887D+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 0.146946D+03 0.217751D+02 0.242281D+02 aniso 0.654977D+02 0.970576D+01 0.107991D+02 xx 0.121861D+03 0.180579D+02 0.200921D+02 yx -0.265617D+02 -0.393603D+01 -0.437943D+01 yy 0.166218D+03 0.246310D+02 0.274057D+02 zx 0.685237D+01 0.101542D+01 0.112980D+01 zy -0.126597D+02 -0.187597D+01 -0.208730D+01 zz 0.152758D+03 0.226365D+02 0.251865D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C11H12O5\ESSELMAN\21-Ju l-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H12O5\\0,1\C,-0.2094542504,-0.9321151972,0.072378370 6\C,0.0831759424,-0.3804553704,1.4908234679\C,1.5762806165,-0.25231476 44,1.8712827834\C,1.6756937623,0.5307482122,3.1749881139\O,1.810753371 ,1.8554807151,2.9475378982\H,1.8069187796,2.2962988043,3.8126884966\O, 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THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 4 hours 21 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 16 minutes 24.5 seconds. File lengths (MBytes): RWF= 596 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 21:45:18 2026.