Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385355/Gau-378050.inp" -scrdir="/scratch/webmo-1704971/385355/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 378051. 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 1-Jun-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; -------- C13H16O3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 2 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 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 15 A19 1 D18 0 C 21 B21 16 A20 15 D19 0 C 22 B22 21 A21 16 D20 0 O 16 B23 15 A22 1 D21 0 H 23 B24 24 A23 16 D22 0 H 23 B25 24 A24 16 D23 0 H 22 B26 23 A25 24 D24 0 H 22 B27 23 A26 24 D25 0 H 15 B28 1 A27 2 D26 0 H 15 B29 1 A28 2 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.5568 B2 1.27047 B3 1.54481 B4 1.39965 B5 1.38685 B6 1.39754 B7 1.3882 B8 1.39783 B9 1.08343 B10 1.08607 B11 1.08533 B12 1.08613 B13 1.08302 B14 1.52298 B15 1.52177 B16 1.52525 B17 1.09218 B18 1.09105 B19 1.09142 B20 1.44803 B21 1.4185 B22 1.52199 B23 1.44294 B24 1.09195 B25 1.09976 B26 1.09587 B27 1.09244 B28 1.09295 B29 1.09326 B30 1.09348 B31 1.09534 A1 115.37776 A2 114.20457 A3 116.86009 A4 121.34212 A5 120.36606 A6 119.04484 A7 120.2485 A8 118.74821 A9 120.01183 A10 120.49814 A11 119.87868 A12 116.84759 A13 110.10166 A14 116.47401 A15 112.16169 A16 110.25281 A17 109.90927 A18 109.96701 A19 112.5786 A20 108.48056 A21 102.65332 A22 109.82349 A23 108.48755 A24 111.21932 A25 111.30011 A26 113.64878 A27 107.72827 A28 109.04634 A29 112.16321 A30 106.75949 D1 -134.41371 D2 0. D3 178.64008 D4 -0.83076 D5 0.31857 D6 0.42623 D7 179.77574 D8 -179.6926 D9 -179.4532 D10 179.61691 D11 -0.26559 D12 47.59795 D13 -172.54371 D14 -176.3115 D15 -176.02729 D16 -55.62408 D17 64.0567 D18 -55.48629 D19 107.62179 D20 28.55926 D21 61.57115 D22 148.96889 D23 -91.02461 D24 84.38204 D25 -151.44772 D26 -50.15087 D27 64.81906 D28 170.70533 D29 -71.48992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5568 estimate D2E/DX2 ! ! R2 R(1,15) 1.523 estimate D2E/DX2 ! ! R3 R(1,31) 1.0935 estimate D2E/DX2 ! ! R4 R(1,32) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.2705 estimate D2E/DX2 ! ! R6 R(2,4) 1.5448 estimate D2E/DX2 ! ! R7 R(4,5) 1.3996 estimate D2E/DX2 ! ! R8 R(4,9) 1.3956 estimate D2E/DX2 ! ! R9 R(5,6) 1.3868 estimate D2E/DX2 ! ! R10 R(5,14) 1.083 estimate D2E/DX2 ! ! R11 R(6,7) 1.3975 estimate D2E/DX2 ! ! R12 R(6,13) 1.0861 estimate D2E/DX2 ! ! R13 R(7,8) 1.3882 estimate D2E/DX2 ! ! R14 R(7,12) 1.0853 estimate D2E/DX2 ! ! R15 R(8,9) 1.3978 estimate D2E/DX2 ! ! R16 R(8,11) 1.0861 estimate D2E/DX2 ! ! R17 R(9,10) 1.0834 estimate D2E/DX2 ! ! R18 R(15,16) 1.5218 estimate D2E/DX2 ! ! R19 R(15,29) 1.0929 estimate D2E/DX2 ! ! R20 R(15,30) 1.0933 estimate D2E/DX2 ! ! R21 R(16,17) 1.5253 estimate D2E/DX2 ! ! R22 R(16,21) 1.448 estimate D2E/DX2 ! ! R23 R(16,24) 1.4429 estimate D2E/DX2 ! ! R24 R(17,18) 1.0922 estimate D2E/DX2 ! ! R25 R(17,19) 1.0911 estimate D2E/DX2 ! ! R26 R(17,20) 1.0914 estimate D2E/DX2 ! ! R27 R(21,22) 1.4185 estimate D2E/DX2 ! ! R28 R(22,23) 1.522 estimate D2E/DX2 ! ! R29 R(22,27) 1.0959 estimate D2E/DX2 ! ! R30 R(22,28) 1.0924 estimate D2E/DX2 ! ! R31 R(23,24) 1.4161 estimate D2E/DX2 ! ! R32 R(23,25) 1.0919 estimate D2E/DX2 ! ! R33 R(23,26) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.1017 estimate D2E/DX2 ! ! A2 A(2,1,31) 112.1632 estimate D2E/DX2 ! ! A3 A(2,1,32) 106.7595 estimate D2E/DX2 ! ! A4 A(15,1,31) 110.2052 estimate D2E/DX2 ! ! A5 A(15,1,32) 109.7575 estimate D2E/DX2 ! ! A6 A(31,1,32) 107.75 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.3778 estimate D2E/DX2 ! ! A8 A(1,2,4) 113.6405 estimate D2E/DX2 ! ! A9 A(3,2,4) 114.2046 estimate D2E/DX2 ! ! A10 A(2,4,5) 116.8601 estimate D2E/DX2 ! ! A11 A(2,4,9) 125.378 estimate D2E/DX2 ! ! A12 A(5,4,9) 117.7304 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.3421 estimate D2E/DX2 ! ! A14 A(4,5,14) 116.8476 estimate D2E/DX2 ! ! A15 A(6,5,14) 121.8009 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.3661 estimate D2E/DX2 ! ! A17 A(5,6,13) 119.8787 estimate D2E/DX2 ! ! A18 A(7,6,13) 119.7537 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.0448 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.4981 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.4566 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.2485 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.0118 estimate D2E/DX2 ! ! A24 A(9,8,11) 119.7396 estimate D2E/DX2 ! ! A25 A(4,9,8) 121.2614 estimate D2E/DX2 ! ! A26 A(4,9,10) 119.9888 estimate D2E/DX2 ! ! A27 A(8,9,10) 118.7482 estimate D2E/DX2 ! ! A28 A(1,15,16) 116.474 estimate D2E/DX2 ! ! A29 A(1,15,29) 107.7283 estimate D2E/DX2 ! ! A30 A(1,15,30) 109.0463 estimate D2E/DX2 ! ! A31 A(16,15,29) 108.725 estimate D2E/DX2 ! ! A32 A(16,15,30) 108.111 estimate D2E/DX2 ! ! A33 A(29,15,30) 106.3028 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.1617 estimate D2E/DX2 ! ! A35 A(15,16,21) 112.5786 estimate D2E/DX2 ! ! A36 A(15,16,24) 109.8235 estimate D2E/DX2 ! ! A37 A(17,16,21) 107.059 estimate D2E/DX2 ! ! A38 A(17,16,24) 109.5893 estimate D2E/DX2 ! ! A39 A(21,16,24) 105.3623 estimate D2E/DX2 ! ! A40 A(16,17,18) 110.2528 estimate D2E/DX2 ! ! A41 A(16,17,19) 109.9093 estimate D2E/DX2 ! ! A42 A(16,17,20) 109.967 estimate D2E/DX2 ! ! A43 A(18,17,19) 109.18 estimate D2E/DX2 ! ! A44 A(18,17,20) 108.7575 estimate D2E/DX2 ! ! A45 A(19,17,20) 108.7417 estimate D2E/DX2 ! ! A46 A(16,21,22) 108.4806 estimate D2E/DX2 ! ! A47 A(21,22,23) 102.6533 estimate D2E/DX2 ! ! A48 A(21,22,27) 111.0251 estimate D2E/DX2 ! ! A49 A(21,22,28) 108.5364 estimate D2E/DX2 ! ! A50 A(23,22,27) 111.3001 estimate D2E/DX2 ! ! A51 A(23,22,28) 113.6488 estimate D2E/DX2 ! ! A52 A(27,22,28) 109.4893 estimate D2E/DX2 ! ! A53 A(22,23,24) 102.8836 estimate D2E/DX2 ! ! A54 A(22,23,25) 113.7881 estimate D2E/DX2 ! ! A55 A(22,23,26) 111.2154 estimate D2E/DX2 ! ! A56 A(24,23,25) 108.4875 estimate D2E/DX2 ! ! A57 A(24,23,26) 111.2193 estimate D2E/DX2 ! ! A58 A(25,23,26) 109.1088 estimate D2E/DX2 ! ! A59 A(16,24,23) 108.6902 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 47.598 estimate D2E/DX2 ! ! D2 D(15,1,2,4) -177.7341 estimate D2E/DX2 ! ! D3 D(31,1,2,3) 170.7053 estimate D2E/DX2 ! ! D4 D(31,1,2,4) -54.6267 estimate D2E/DX2 ! ! D5 D(32,1,2,3) -71.4899 estimate D2E/DX2 ! ! D6 D(32,1,2,4) 63.1781 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -172.5437 estimate D2E/DX2 ! ! D8 D(2,1,15,29) -50.1509 estimate D2E/DX2 ! ! D9 D(2,1,15,30) 64.8191 estimate D2E/DX2 ! ! D10 D(31,1,15,16) 63.21 estimate D2E/DX2 ! ! D11 D(31,1,15,29) -174.3972 estimate D2E/DX2 ! ! D12 D(31,1,15,30) -59.4272 estimate D2E/DX2 ! ! D13 D(32,1,15,16) -55.3036 estimate D2E/DX2 ! ! D14 D(32,1,15,29) 67.0893 estimate D2E/DX2 ! ! D15 D(32,1,15,30) -177.9408 estimate D2E/DX2 ! ! D16 D(1,2,4,5) -135.211 estimate D2E/DX2 ! ! D17 D(1,2,4,9) 42.6943 estimate D2E/DX2 ! ! D18 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,4,9) 177.9053 estimate D2E/DX2 ! ! D20 D(2,4,5,6) 178.6401 estimate D2E/DX2 ! ! D21 D(2,4,5,14) -0.2656 estimate D2E/DX2 ! ! D22 D(9,4,5,6) 0.5695 estimate D2E/DX2 ! ! D23 D(9,4,5,14) -178.3362 estimate D2E/DX2 ! ! D24 D(2,4,9,8) -177.703 estimate D2E/DX2 ! ! D25 D(2,4,9,10) 1.8297 estimate D2E/DX2 ! ! D26 D(5,4,9,8) 0.1858 estimate D2E/DX2 ! ! D27 D(5,4,9,10) 179.7186 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -0.8308 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 179.6169 estimate D2E/DX2 ! ! D30 D(14,5,6,7) 178.0204 estimate D2E/DX2 ! ! D31 D(14,5,6,13) -1.5319 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 0.3186 estimate D2E/DX2 ! ! D33 D(5,6,7,12) -179.4532 estimate D2E/DX2 ! ! D34 D(13,6,7,8) 179.8715 estimate D2E/DX2 ! ! D35 D(13,6,7,12) 0.0997 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 0.4262 estimate D2E/DX2 ! ! D37 D(6,7,8,11) -179.6926 estimate D2E/DX2 ! ! D38 D(12,7,8,9) -179.8019 estimate D2E/DX2 ! ! D39 D(12,7,8,11) 0.0793 estimate D2E/DX2 ! ! D40 D(7,8,9,4) -0.6859 estimate D2E/DX2 ! ! D41 D(7,8,9,10) 179.7757 estimate D2E/DX2 ! ! D42 D(11,8,9,4) 179.4326 estimate D2E/DX2 ! ! D43 D(11,8,9,10) -0.1058 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -176.3115 estimate D2E/DX2 ! ! D45 D(1,15,16,21) -55.4863 estimate D2E/DX2 ! ! D46 D(1,15,16,24) 61.5711 estimate D2E/DX2 ! ! D47 D(29,15,16,17) 61.8182 estimate D2E/DX2 ! ! D48 D(29,15,16,21) -177.3565 estimate D2E/DX2 ! ! D49 D(29,15,16,24) -60.2991 estimate D2E/DX2 ! ! D50 D(30,15,16,17) -53.1879 estimate D2E/DX2 ! ! D51 D(30,15,16,21) 67.6373 estimate D2E/DX2 ! ! D52 D(30,15,16,24) -175.3053 estimate D2E/DX2 ! ! D53 D(15,16,17,18) -176.0273 estimate D2E/DX2 ! ! D54 D(15,16,17,19) -55.6241 estimate D2E/DX2 ! ! D55 D(15,16,17,20) 64.0567 estimate D2E/DX2 ! ! D56 D(21,16,17,18) 60.0106 estimate D2E/DX2 ! ! D57 D(21,16,17,19) -179.5862 estimate D2E/DX2 ! ! D58 D(21,16,17,20) -59.9054 estimate D2E/DX2 ! ! D59 D(24,16,17,18) -53.7767 estimate D2E/DX2 ! ! D60 D(24,16,17,19) 66.6266 estimate D2E/DX2 ! ! D61 D(24,16,17,20) -173.6927 estimate D2E/DX2 ! ! D62 D(15,16,21,22) 107.6218 estimate D2E/DX2 ! ! D63 D(17,16,21,22) -128.6721 estimate D2E/DX2 ! ! D64 D(24,16,21,22) -12.0562 estimate D2E/DX2 ! ! D65 D(15,16,24,23) -132.701 estimate D2E/DX2 ! ! D66 D(17,16,24,23) 103.6637 estimate D2E/DX2 ! ! D67 D(21,16,24,23) -11.2144 estimate D2E/DX2 ! ! D68 D(16,21,22,23) 28.5593 estimate D2E/DX2 ! ! D69 D(16,21,22,27) -90.4624 estimate D2E/DX2 ! ! D70 D(16,21,22,28) 149.1489 estimate D2E/DX2 ! ! D71 D(21,22,23,24) -34.447 estimate D2E/DX2 ! ! D72 D(21,22,23,25) -151.5965 estimate D2E/DX2 ! ! D73 D(21,22,23,26) 84.7011 estimate D2E/DX2 ! ! D74 D(27,22,23,24) 84.382 estimate D2E/DX2 ! ! D75 D(27,22,23,25) -32.7675 estimate D2E/DX2 ! ! D76 D(27,22,23,26) -156.4699 estimate D2E/DX2 ! ! D77 D(28,22,23,24) -151.4477 estimate D2E/DX2 ! ! D78 D(28,22,23,25) 91.4028 estimate D2E/DX2 ! ! D79 D(28,22,23,26) -32.2997 estimate D2E/DX2 ! ! D80 D(22,23,24,16) 28.1207 estimate D2E/DX2 ! ! D81 D(25,23,24,16) 148.9689 estimate D2E/DX2 ! ! D82 D(26,23,24,16) -91.0246 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= 184 maximum allowed number of steps= 192. 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 1.556800 3 8 0 1.147873 0.000000 2.101304 4 6 0 -0.994861 1.006458 2.176264 5 6 0 -0.526693 1.784139 3.241646 6 6 0 -1.332206 2.736181 3.848363 7 6 0 -2.635518 2.952918 3.392817 8 6 0 -3.112462 2.197463 2.330314 9 6 0 -2.299765 1.228969 1.734110 10 1 0 -2.697924 0.650778 0.908895 11 1 0 -4.121155 2.356351 1.960378 12 1 0 -3.264732 3.703563 3.860318 13 1 0 -0.946587 3.322212 4.677541 14 1 0 0.496762 1.619009 3.555007 15 6 0 0.964431 -1.056111 -0.523429 16 6 0 1.211528 -1.064553 -2.024981 17 6 0 2.118925 -2.213650 -2.452304 18 1 0 2.332232 -2.149425 -3.521524 19 1 0 3.056942 -2.172760 -1.896568 20 1 0 1.631843 -3.168824 -2.248353 21 8 0 -0.012666 -1.183200 -2.789229 22 6 0 -0.286205 0.068793 -3.397376 23 6 0 1.103095 0.665369 -3.571745 24 8 0 1.796017 0.190420 -2.431776 25 1 0 1.118721 1.757099 -3.556510 26 1 0 1.574516 0.311484 -4.500188 27 1 0 -0.909132 0.693804 -2.747558 28 1 0 -0.807943 -0.109789 -4.340415 29 1 0 1.919968 -0.917235 -0.011376 30 1 0 0.601674 -2.045730 -0.233137 31 1 0 -0.999394 -0.163562 -0.412513 32 1 0 0.332968 0.994554 -0.315846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556800 0.000000 3 O 2.394387 1.270471 0.000000 4 C 2.595926 1.544812 2.368520 0.000000 5 C 3.737489 2.509833 2.699574 1.399646 0.000000 6 C 4.906257 3.809557 4.085302 2.429333 1.386846 7 C 5.213146 4.363100 4.970088 2.821429 2.415790 8 C 4.466165 3.887748 4.799140 2.434432 2.772646 9 C 3.131521 2.613565 3.678505 1.395630 2.392627 10 H 2.920341 2.849927 4.078664 2.152476 3.382378 11 H 5.136087 4.764366 5.773639 3.412115 3.858657 12 H 6.267130 5.448032 6.023420 3.906754 3.400560 13 H 5.814852 4.655335 4.696898 3.409022 2.145641 14 H 3.937771 2.619312 2.271209 2.121578 1.083015 15 C 1.522982 2.524450 2.835180 3.921907 4.946338 16 C 2.588749 3.928133 4.261872 5.177615 6.234887 17 C 3.924778 5.046088 5.155437 6.441149 7.443297 18 H 4.739248 5.987379 6.135057 7.313955 8.329877 19 H 4.202708 5.098189 4.934411 6.566011 7.409502 20 H 4.214196 5.213784 5.403257 6.626447 7.702676 21 O 3.029838 4.504230 5.163731 5.515018 6.740977 22 C 3.410104 4.962913 5.683027 5.696215 6.861258 23 C 3.796959 5.287864 5.712110 6.128407 7.094375 24 O 3.029104 4.378433 4.583139 5.448757 6.334243 25 H 4.121613 5.521310 5.924449 6.155922 6.994500 26 H 4.777846 6.266037 6.622593 7.187468 8.155966 27 H 2.976065 4.453693 5.312635 4.934483 6.099644 28 H 4.416337 5.953316 6.732980 6.614231 7.820084 29 H 2.127846 2.643250 2.429170 4.120994 4.885255 30 H 2.145082 2.784043 3.151660 4.203569 5.292941 31 H 1.093484 2.214437 3.310103 2.840903 4.167716 32 H 1.095337 2.146347 2.737849 2.823806 3.744090 6 7 8 9 10 6 C 0.000000 7 C 1.397541 0.000000 8 C 2.400834 1.388201 0.000000 9 C 2.770906 2.415789 1.397825 0.000000 10 H 3.854162 3.387273 2.141147 1.083428 0.000000 11 H 3.389247 2.148229 1.086075 2.153985 2.457679 12 H 2.161164 1.085327 2.152310 3.402284 4.283885 13 H 1.086126 2.153922 3.386082 3.857012 4.940287 14 H 2.163158 3.408342 3.854994 3.359815 4.259742 15 C 6.226442 6.661001 5.945641 4.579634 4.286940 16 C 7.443946 7.764817 6.950269 5.632068 5.180135 17 C 8.724078 9.135841 8.348579 6.993033 6.534878 18 H 9.571441 9.925753 9.098579 7.777573 7.264449 19 H 8.738796 9.308828 8.661809 7.310807 6.997247 20 H 8.990252 9.354620 8.501157 7.117454 6.580612 21 O 7.820509 7.886984 6.873670 5.613375 4.924449 22 C 7.791650 7.742362 6.732414 5.633168 4.969815 23 C 8.079416 8.228927 7.412998 6.328444 5.875720 24 O 7.463701 7.822774 7.127334 5.933686 5.618497 25 H 7.861157 7.988582 7.263024 6.321046 5.977504 26 H 9.166596 9.327437 8.495907 7.397182 6.901234 27 H 6.917837 6.766699 5.735890 4.722882 4.070783 28 H 8.685073 8.516049 7.425150 6.396692 5.630785 29 H 6.230704 6.878886 6.364763 5.045697 4.962911 30 H 6.577629 6.972334 6.194415 4.797089 4.411659 31 H 5.164720 5.183617 4.190775 2.870209 2.300928 32 H 4.811102 5.138218 4.507786 3.344929 3.287016 11 12 13 14 15 11 H 0.000000 12 H 2.481575 0.000000 13 H 4.288792 2.487384 0.000000 14 H 4.940817 4.311313 2.498847 0.000000 15 C 6.608886 7.730301 7.061996 4.899859 0.000000 16 C 7.484864 8.798215 8.296082 6.232870 1.521771 17 C 8.904790 10.190504 9.532986 7.308110 2.528500 18 H 9.591636 10.957878 10.388173 8.224801 3.472001 19 H 9.322766 10.374800 9.457371 7.117001 2.740624 20 H 9.018757 10.417391 9.836151 7.608597 2.807911 21 O 7.208805 8.869773 8.770609 6.954223 2.470773 22 C 6.974618 8.646231 8.730700 7.166020 3.330026 23 C 7.794652 9.140247 8.905657 7.215793 3.503562 24 O 7.680834 8.805896 8.238470 6.290509 2.426348 25 H 7.632264 8.832481 8.632187 7.139998 4.139751 26 H 8.852178 10.238290 9.982542 8.231485 4.249368 27 H 5.936819 7.633579 7.876676 6.523410 3.393993 28 H 7.533872 9.371740 9.649942 8.187106 4.313493 29 H 7.148381 7.951283 6.940892 4.601862 1.092949 30 H 6.818720 8.047350 7.438190 5.271751 1.093256 31 H 4.661112 6.192213 6.169445 4.599702 2.159989 32 H 5.184100 6.141866 5.655896 3.924319 2.155704 16 17 18 19 20 16 C 0.000000 17 C 1.525253 0.000000 18 H 2.161612 1.092180 0.000000 19 H 2.156424 1.091050 1.779391 0.000000 20 H 2.157433 1.091422 1.775016 1.773923 0.000000 21 O 1.448034 2.391448 2.639772 3.346426 2.634324 22 C 2.326187 3.447805 3.433966 4.295768 3.934632 23 C 2.323115 3.251739 3.071867 3.831280 4.090474 24 O 1.442937 2.425746 2.636276 2.731483 3.368251 25 H 3.211840 4.241053 4.090815 4.685713 5.122430 26 H 2.855151 3.296439 2.754631 3.892029 4.145671 27 H 2.848006 4.208277 4.380573 4.967003 4.650339 28 H 3.217309 4.069122 3.832936 5.016530 4.437001 29 H 2.139672 2.770994 3.742913 2.534364 3.186964 30 H 2.131979 2.693501 3.717401 2.968414 2.526596 31 H 2.880975 4.252943 4.970849 4.763734 4.396058 32 H 2.816547 4.248137 4.915083 4.466609 4.770260 21 22 23 24 25 21 O 0.000000 22 C 1.418504 0.000000 23 C 2.296619 1.521993 0.000000 24 O 2.299116 2.298440 1.416067 0.000000 25 H 3.242547 2.202162 1.091949 2.044075 0.000000 26 H 2.771391 2.176551 1.099762 2.083758 1.785520 27 H 2.080512 1.095874 2.174661 2.769647 2.428412 28 H 2.047158 1.092440 2.200861 3.242474 2.794962 29 H 3.394448 4.159862 3.980973 2.664695 4.512431 30 H 2.766763 3.907934 4.329871 3.355717 5.076776 31 H 2.768045 3.077667 3.884371 3.466562 4.249713 32 H 3.313563 3.276620 3.361895 2.695238 3.420641 26 27 28 29 30 26 H 0.000000 27 H 3.063721 0.000000 28 H 2.424688 1.786952 0.000000 29 H 4.666746 4.252757 5.180160 0.000000 30 H 4.970976 4.013713 4.754432 1.749451 0.000000 31 H 4.853841 2.489108 3.932933 3.041646 2.477530 32 H 4.417776 2.747087 4.326478 2.503240 3.053256 31 32 31 H 0.000000 32 H 1.767983 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.230614 -0.224779 -0.252132 2 6 0 -1.039722 -1.110639 -0.410629 3 8 0 -1.013191 -2.217176 0.213044 4 6 0 -2.363222 -0.328783 -0.257353 5 6 0 -3.357287 -0.916998 0.533119 6 6 0 -4.570553 -0.283306 0.756195 7 6 0 -4.821713 0.976078 0.204842 8 6 0 -3.842648 1.578547 -0.573340 9 6 0 -2.628314 0.926631 -0.806394 10 1 0 -1.882760 1.417567 -1.420354 11 1 0 -4.019254 2.559219 -1.005371 12 1 0 -5.767032 1.477808 0.385325 13 1 0 -5.327677 -0.764336 1.368603 14 1 0 -3.125921 -1.878476 0.974651 15 6 0 1.483492 -1.062057 -0.472898 16 6 0 2.813542 -0.382859 -0.180590 17 6 0 4.002477 -1.276246 -0.519250 18 1 0 4.936289 -0.787558 -0.232832 19 1 0 3.917108 -2.225488 0.011826 20 1 0 4.025314 -1.475463 -1.592094 21 8 0 2.983340 0.849367 -0.921933 22 6 0 2.857430 1.937402 -0.020556 23 6 0 3.326595 1.335444 1.296256 24 8 0 2.874068 -0.003614 1.210300 25 1 0 2.875898 1.797382 2.177073 26 1 0 4.421709 1.380493 1.386661 27 1 0 1.817092 2.275620 0.044608 28 1 0 3.485671 2.757382 -0.376041 29 1 0 1.401044 -1.955391 0.151356 30 1 0 1.500901 -1.411885 -1.508526 31 1 0 0.223904 0.631467 -0.932209 32 1 0 0.219828 0.162442 0.772420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1821926 0.2354510 0.2146267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1071.4464285792 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.44D-06 NBF= 528 NBsUse= 528 1.00D-06 EigRej= -1.00D+00 NBFU= 528 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) = -730.867215619 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0044 ********************************************************************** 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) (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 -- -19.13487 -19.13448 -19.12419 -10.27990 -10.27904 Alpha occ. eigenvalues -- -10.22675 -10.22638 -10.19767 -10.19266 -10.19058 Alpha occ. eigenvalues -- -10.18828 -10.18768 -10.18604 -10.18253 -10.16908 Alpha occ. eigenvalues -- -10.16069 -1.09212 -1.02923 -0.99961 -0.87250 Alpha occ. eigenvalues -- -0.81821 -0.78050 -0.76250 -0.75884 -0.71437 Alpha occ. eigenvalues -- -0.67360 -0.64028 -0.62782 -0.61645 -0.57917 Alpha occ. eigenvalues -- -0.55822 -0.53061 -0.51738 -0.50247 -0.48513 Alpha occ. eigenvalues -- -0.47459 -0.46979 -0.45986 -0.45029 -0.43692 Alpha occ. eigenvalues -- -0.43509 -0.43058 -0.42313 -0.41080 -0.39617 Alpha occ. eigenvalues -- -0.39136 -0.37982 -0.37421 -0.37108 -0.35784 Alpha occ. eigenvalues -- -0.35575 -0.34701 -0.34509 -0.34096 -0.27923 Alpha occ. eigenvalues -- -0.27190 -0.26809 -0.26568 -0.26067 Alpha virt. eigenvalues -- -0.09071 -0.02660 -0.01029 -0.00197 0.00552 Alpha virt. eigenvalues -- 0.01416 0.01547 0.02572 0.02922 0.03722 Alpha virt. eigenvalues -- 0.04054 0.04238 0.04713 0.04839 0.05502 Alpha virt. eigenvalues -- 0.06002 0.06638 0.07011 0.07442 0.07799 Alpha virt. eigenvalues -- 0.08373 0.08424 0.09230 0.09425 0.09640 Alpha virt. eigenvalues -- 0.11126 0.11365 0.11592 0.12058 0.12347 Alpha virt. eigenvalues -- 0.13315 0.13452 0.13875 0.14443 0.14494 Alpha virt. eigenvalues -- 0.14865 0.15280 0.15590 0.15727 0.15860 Alpha virt. eigenvalues -- 0.16464 0.16846 0.17088 0.17171 0.17990 Alpha virt. eigenvalues -- 0.18349 0.18744 0.18843 0.19460 0.19857 Alpha virt. eigenvalues -- 0.20004 0.20150 0.20335 0.20444 0.21457 Alpha virt. eigenvalues -- 0.21497 0.22141 0.22351 0.22497 0.22660 Alpha virt. eigenvalues -- 0.23162 0.23402 0.24030 0.24776 0.24974 Alpha virt. eigenvalues -- 0.25183 0.25710 0.26106 0.26679 0.26799 Alpha virt. eigenvalues -- 0.27433 0.27662 0.27861 0.28145 0.28733 Alpha virt. eigenvalues -- 0.29949 0.30314 0.30514 0.30686 0.31352 Alpha virt. eigenvalues -- 0.31419 0.31625 0.32603 0.33260 0.33559 Alpha virt. eigenvalues -- 0.33575 0.34194 0.35336 0.35863 0.36227 Alpha virt. eigenvalues -- 0.36436 0.37269 0.37864 0.38841 0.40449 Alpha virt. eigenvalues -- 0.42118 0.43170 0.43596 0.44274 0.45156 Alpha virt. eigenvalues -- 0.45962 0.46179 0.47536 0.48728 0.49133 Alpha virt. eigenvalues -- 0.49299 0.50212 0.51091 0.51218 0.51350 Alpha virt. eigenvalues -- 0.51945 0.52037 0.52928 0.54048 0.54359 Alpha virt. eigenvalues -- 0.54697 0.55823 0.56395 0.57088 0.57676 Alpha virt. eigenvalues -- 0.59281 0.59953 0.60319 0.61039 0.61430 Alpha virt. eigenvalues -- 0.61773 0.62482 0.63120 0.63467 0.63747 Alpha virt. eigenvalues -- 0.63908 0.64427 0.65107 0.65810 0.66350 Alpha virt. eigenvalues -- 0.66888 0.67414 0.68310 0.68760 0.69048 Alpha virt. eigenvalues -- 0.69689 0.70534 0.70685 0.71612 0.72370 Alpha virt. eigenvalues -- 0.72560 0.73218 0.74106 0.75335 0.76111 Alpha virt. eigenvalues -- 0.76542 0.76650 0.77017 0.77658 0.78412 Alpha virt. eigenvalues -- 0.78694 0.79724 0.80443 0.80470 0.81776 Alpha virt. eigenvalues -- 0.82141 0.82825 0.83377 0.84283 0.84778 Alpha virt. eigenvalues -- 0.85527 0.88429 0.89078 0.89578 0.91286 Alpha virt. eigenvalues -- 0.92430 0.94704 0.95816 0.96481 0.97975 Alpha virt. eigenvalues -- 0.98396 0.99099 1.00687 1.01554 1.02087 Alpha virt. eigenvalues -- 1.04122 1.05257 1.05707 1.06607 1.07524 Alpha virt. eigenvalues -- 1.07800 1.09407 1.11057 1.12049 1.12290 Alpha virt. eigenvalues -- 1.13819 1.14885 1.15639 1.16384 1.17847 Alpha virt. eigenvalues -- 1.17974 1.18882 1.20052 1.21072 1.21856 Alpha virt. eigenvalues -- 1.23101 1.23291 1.23707 1.24492 1.25420 Alpha virt. eigenvalues -- 1.26460 1.27025 1.28669 1.29148 1.29705 Alpha virt. eigenvalues -- 1.31423 1.31566 1.32428 1.33276 1.34013 Alpha virt. eigenvalues -- 1.34461 1.35313 1.35757 1.37742 1.37935 Alpha virt. eigenvalues -- 1.38993 1.40376 1.41362 1.41924 1.43857 Alpha virt. eigenvalues -- 1.45715 1.46760 1.48228 1.49002 1.50303 Alpha virt. eigenvalues -- 1.50492 1.51235 1.51644 1.53568 1.54163 Alpha virt. eigenvalues -- 1.55687 1.56608 1.59790 1.61185 1.62499 Alpha virt. eigenvalues -- 1.64145 1.64624 1.65325 1.67576 1.70138 Alpha virt. eigenvalues -- 1.72363 1.73316 1.74698 1.75345 1.77863 Alpha virt. eigenvalues -- 1.78475 1.79702 1.81231 1.81343 1.83716 Alpha virt. eigenvalues -- 1.84496 1.84893 1.87226 1.88594 1.91042 Alpha virt. eigenvalues -- 1.92940 1.93051 1.94015 1.95162 1.98996 Alpha virt. eigenvalues -- 2.00202 2.05050 2.05626 2.11132 2.12141 Alpha virt. eigenvalues -- 2.13365 2.16362 2.18410 2.19559 2.20842 Alpha virt. eigenvalues -- 2.22602 2.22967 2.23634 2.23968 2.25802 Alpha virt. eigenvalues -- 2.26998 2.27946 2.28567 2.30935 2.32455 Alpha virt. eigenvalues -- 2.33203 2.33494 2.34517 2.35009 2.37004 Alpha virt. eigenvalues -- 2.38754 2.39487 2.43335 2.44496 2.45557 Alpha virt. eigenvalues -- 2.45739 2.48909 2.50722 2.51428 2.53059 Alpha virt. eigenvalues -- 2.54488 2.55644 2.59366 2.61412 2.65083 Alpha virt. eigenvalues -- 2.65264 2.65554 2.68566 2.71604 2.71730 Alpha virt. eigenvalues -- 2.74415 2.74876 2.75933 2.76489 2.78362 Alpha virt. eigenvalues -- 2.79423 2.79780 2.83068 2.83414 2.84617 Alpha virt. eigenvalues -- 2.84972 2.86430 2.88292 2.89685 2.90827 Alpha virt. eigenvalues -- 2.91982 2.94172 2.95906 2.98039 3.01027 Alpha virt. eigenvalues -- 3.02110 3.04079 3.07400 3.10731 3.10962 Alpha virt. eigenvalues -- 3.13239 3.13722 3.14343 3.17541 3.20147 Alpha virt. eigenvalues -- 3.23315 3.25178 3.26023 3.27363 3.28383 Alpha virt. eigenvalues -- 3.29478 3.29870 3.30288 3.30965 3.31120 Alpha virt. eigenvalues -- 3.32984 3.33586 3.35949 3.36154 3.37651 Alpha virt. eigenvalues -- 3.38162 3.39998 3.40406 3.41991 3.43242 Alpha virt. eigenvalues -- 3.45015 3.46804 3.47185 3.47995 3.48435 Alpha virt. eigenvalues -- 3.50346 3.50560 3.52882 3.54111 3.54665 Alpha virt. eigenvalues -- 3.56023 3.56185 3.56849 3.58083 3.58809 Alpha virt. eigenvalues -- 3.59367 3.60247 3.60441 3.62835 3.63588 Alpha virt. eigenvalues -- 3.64367 3.65545 3.66268 3.66590 3.68532 Alpha virt. eigenvalues -- 3.69541 3.70562 3.71990 3.73855 3.74495 Alpha virt. eigenvalues -- 3.75153 3.75838 3.77235 3.79422 3.81428 Alpha virt. eigenvalues -- 3.83088 3.86640 3.86918 3.87955 3.89303 Alpha virt. eigenvalues -- 3.90788 3.93471 3.95165 3.95513 3.96701 Alpha virt. eigenvalues -- 4.00590 4.03786 4.04872 4.06034 4.08327 Alpha virt. eigenvalues -- 4.12194 4.17890 4.20318 4.21589 4.24701 Alpha virt. eigenvalues -- 4.26376 4.28637 4.31226 4.31259 4.33635 Alpha virt. eigenvalues -- 4.48151 4.49440 4.52058 4.56076 4.59667 Alpha virt. eigenvalues -- 4.63468 4.81899 4.85178 5.10414 5.17490 Alpha virt. eigenvalues -- 5.24659 5.27542 5.29083 5.43412 5.51431 Alpha virt. eigenvalues -- 5.56414 5.81662 5.94589 6.82987 6.87158 Alpha virt. eigenvalues -- 6.97663 7.05331 7.09717 7.10907 7.14035 Alpha virt. eigenvalues -- 7.16329 7.19210 7.20094 7.20502 7.26093 Alpha virt. eigenvalues -- 7.38027 7.51189 7.56493 23.65460 23.82623 Alpha virt. eigenvalues -- 23.86976 23.92859 23.97333 23.98806 23.99794 Alpha virt. eigenvalues -- 24.03671 24.07148 24.10398 24.10901 24.11510 Alpha virt. eigenvalues -- 24.16289 49.99916 50.03374 50.09888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.594415 -0.818029 -0.209938 0.140233 0.297962 -0.009867 2 C -0.818029 8.567896 0.736146 -3.290090 0.193547 0.024587 3 O -0.209938 0.736146 8.109365 -0.331552 -0.029773 0.080654 4 C 0.140233 -3.290090 -0.331552 10.544772 -0.344757 -0.257841 5 C 0.297962 0.193547 -0.029773 -0.344757 7.684568 -0.806976 6 C -0.009867 0.024587 0.080654 -0.257841 -0.806976 6.570242 7 C 0.007163 0.054947 0.005036 -0.511028 -0.020825 0.413195 8 C -0.129115 -0.422124 -0.009821 0.669560 -0.356444 0.219414 9 C -0.190880 0.751929 0.022226 -0.503713 -1.065283 -0.246148 10 H 0.009720 0.014580 0.000221 -0.077925 0.026739 -0.006744 11 H -0.000429 0.003335 0.000013 0.023154 -0.009153 0.022915 12 H -0.000532 -0.000612 0.000006 -0.004964 0.018664 -0.067235 13 H 0.000278 0.004623 0.000045 0.022786 -0.055680 0.427471 14 H -0.001073 0.046826 0.008443 -0.136274 0.464049 -0.072323 15 C -2.921845 0.699747 0.001230 -0.722545 -0.100878 -0.068997 16 C 0.490221 -0.238823 -0.009786 -0.248993 -0.012488 0.006158 17 C -0.500124 0.096582 0.002273 -0.018402 -0.009305 0.002231 18 H -0.000246 0.000986 0.000001 0.000294 0.000022 0.000001 19 H 0.002683 0.001638 -0.000129 -0.000164 0.000071 0.000004 20 H 0.002290 -0.001807 0.000027 -0.000147 -0.000016 -0.000003 21 O -0.015032 0.005880 -0.000367 0.020201 -0.003549 -0.000067 22 C 0.020580 0.000646 0.000112 0.019503 0.010902 0.000148 23 C 0.206832 -0.014823 -0.000073 0.027785 -0.006141 -0.000372 24 O 0.045624 0.028865 -0.000326 0.006392 0.001430 0.000742 25 H -0.010546 -0.001485 0.000006 0.000573 0.000120 -0.000036 26 H 0.005366 0.002222 0.000004 -0.000043 0.000061 0.000010 27 H -0.025338 0.002854 0.000073 -0.002263 0.002310 -0.000268 28 H 0.010657 0.001060 -0.000000 -0.000174 -0.000094 0.000005 29 H -0.091340 -0.002426 0.002793 0.011220 -0.005777 -0.000160 30 H -0.074373 0.017776 0.001645 0.005827 0.002465 0.000416 31 H 0.489622 -0.089777 0.006151 0.015289 0.004919 -0.001354 32 H 0.465344 -0.043434 -0.007214 0.056307 -0.011823 -0.002908 7 8 9 10 11 12 1 C 0.007163 -0.129115 -0.190880 0.009720 -0.000429 -0.000532 2 C 0.054947 -0.422124 0.751929 0.014580 0.003335 -0.000612 3 O 0.005036 -0.009821 0.022226 0.000221 0.000013 0.000006 4 C -0.511028 0.669560 -0.503713 -0.077925 0.023154 -0.004964 5 C -0.020825 -0.356444 -1.065283 0.026739 -0.009153 0.018664 6 C 0.413195 0.219414 -0.246148 -0.006744 0.022915 -0.067235 7 C 5.179029 0.352564 0.189123 0.021525 -0.070802 0.435181 8 C 0.352564 6.123942 -0.504769 -0.078126 0.417704 -0.072287 9 C 0.189123 -0.504769 7.684993 0.416561 -0.049853 0.029593 10 H 0.021525 -0.078126 0.416561 0.586692 -0.005532 -0.000419 11 H -0.070802 0.417704 -0.049853 -0.005532 0.586295 -0.005513 12 H 0.435181 -0.072287 0.029593 -0.000419 -0.005513 0.583028 13 H -0.077807 0.021841 -0.007595 0.000110 -0.000405 -0.005365 14 H 0.034037 -0.016402 0.023090 -0.000340 0.000094 -0.000340 15 C -0.000112 0.070570 0.021184 -0.001319 -0.000232 -0.000046 16 C 0.000699 -0.064926 0.038747 -0.000297 0.000009 -0.000005 17 C 0.000002 -0.002621 0.019869 -0.000157 -0.000002 -0.000000 18 H 0.000000 -0.000005 -0.000033 0.000000 0.000000 -0.000000 19 H 0.000001 -0.000003 0.000019 0.000000 -0.000000 -0.000000 20 H -0.000000 0.000025 0.000029 -0.000000 -0.000000 0.000000 21 O -0.000063 0.001313 0.001837 -0.000218 0.000000 0.000000 22 C -0.000061 0.001716 -0.013441 0.000479 -0.000000 -0.000000 23 C 0.000164 0.000472 0.006278 0.000143 -0.000003 -0.000000 24 O -0.000042 0.000437 0.002383 0.000057 0.000000 -0.000000 25 H 0.000003 0.000093 -0.000437 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000014 0.000031 0.000000 -0.000000 0.000000 27 H 0.000201 0.000028 -0.003769 0.000147 -0.000000 -0.000000 28 H -0.000002 -0.000014 0.000122 -0.000003 0.000000 0.000000 29 H -0.000067 0.000422 0.003113 -0.000012 -0.000000 0.000000 30 H 0.000005 -0.000836 -0.002553 0.000008 0.000000 -0.000000 31 H -0.000474 0.011161 -0.001412 0.002819 -0.000023 -0.000001 32 H 0.000086 -0.007256 -0.009256 -0.000110 -0.000001 -0.000000 13 14 15 16 17 18 1 C 0.000278 -0.001073 -2.921845 0.490221 -0.500124 -0.000246 2 C 0.004623 0.046826 0.699747 -0.238823 0.096582 0.000986 3 O 0.000045 0.008443 0.001230 -0.009786 0.002273 0.000001 4 C 0.022786 -0.136274 -0.722545 -0.248993 -0.018402 0.000294 5 C -0.055680 0.464049 -0.100878 -0.012488 -0.009305 0.000022 6 C 0.427471 -0.072323 -0.068997 0.006158 0.002231 0.000001 7 C -0.077807 0.034037 -0.000112 0.000699 0.000002 0.000000 8 C 0.021841 -0.016402 0.070570 -0.064926 -0.002621 -0.000005 9 C -0.007595 0.023090 0.021184 0.038747 0.019869 -0.000033 10 H 0.000110 -0.000340 -0.001319 -0.000297 -0.000157 0.000000 11 H -0.000405 0.000094 -0.000232 0.000009 -0.000002 0.000000 12 H -0.005365 -0.000340 -0.000046 -0.000005 -0.000000 -0.000000 13 H 0.584098 -0.005355 0.000012 0.000005 -0.000000 0.000000 14 H -0.005355 0.533558 0.000245 0.000221 -0.000038 0.000000 15 C 0.000012 0.000245 11.291020 -2.074442 -0.346072 0.062276 16 C 0.000005 0.000221 -2.074442 9.370940 -1.065821 -0.112620 17 C -0.000000 -0.000038 -0.346072 -1.065821 7.354403 0.436251 18 H 0.000000 0.000000 0.062276 -0.112620 0.436251 0.552832 19 H 0.000000 -0.000000 0.003332 -0.046202 0.402208 -0.024490 20 H -0.000000 0.000000 -0.011508 0.032388 0.346370 -0.024478 21 O -0.000000 -0.000001 -0.019473 0.316393 -0.126809 -0.005615 22 C 0.000001 -0.000016 0.251803 -0.492120 -0.008574 -0.007045 23 C 0.000000 -0.000003 -0.295530 -0.165392 -0.085580 0.002537 24 O 0.000000 -0.000002 -0.253848 0.482504 -0.137486 -0.006020 25 H -0.000000 0.000000 0.044750 -0.012905 -0.011638 -0.000092 26 H 0.000000 -0.000000 -0.016424 -0.026681 0.039110 0.000691 27 H 0.000000 -0.000000 0.096587 -0.018227 -0.027494 -0.000039 28 H -0.000000 0.000000 -0.025165 -0.010448 0.010047 0.000081 29 H -0.000000 -0.000005 0.479482 -0.052047 -0.009895 -0.000117 30 H -0.000000 0.000003 0.478269 -0.119078 0.016590 0.000114 31 H 0.000000 -0.000011 -0.118191 0.020252 -0.003538 0.000003 32 H -0.000001 -0.000007 -0.098894 0.010724 -0.000722 -0.000000 19 20 21 22 23 24 1 C 0.002683 0.002290 -0.015032 0.020580 0.206832 0.045624 2 C 0.001638 -0.001807 0.005880 0.000646 -0.014823 0.028865 3 O -0.000129 0.000027 -0.000367 0.000112 -0.000073 -0.000326 4 C -0.000164 -0.000147 0.020201 0.019503 0.027785 0.006392 5 C 0.000071 -0.000016 -0.003549 0.010902 -0.006141 0.001430 6 C 0.000004 -0.000003 -0.000067 0.000148 -0.000372 0.000742 7 C 0.000001 -0.000000 -0.000063 -0.000061 0.000164 -0.000042 8 C -0.000003 0.000025 0.001313 0.001716 0.000472 0.000437 9 C 0.000019 0.000029 0.001837 -0.013441 0.006278 0.002383 10 H 0.000000 -0.000000 -0.000218 0.000479 0.000143 0.000057 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000016 -0.000003 -0.000002 15 C 0.003332 -0.011508 -0.019473 0.251803 -0.295530 -0.253848 16 C -0.046202 0.032388 0.316393 -0.492120 -0.165392 0.482504 17 C 0.402208 0.346370 -0.126809 -0.008574 -0.085580 -0.137486 18 H -0.024490 -0.024478 -0.005615 -0.007045 0.002537 -0.006020 19 H 0.548524 -0.030844 0.010586 0.001587 0.000430 -0.005774 20 H -0.030844 0.544767 -0.003822 -0.000251 0.001423 0.009707 21 O 0.010586 -0.003822 8.084059 0.252518 -0.080444 -0.023564 22 C 0.001587 -0.000251 0.252518 5.243197 -0.008726 -0.078808 23 C 0.000430 0.001423 -0.080444 -0.008726 5.347568 0.248758 24 O -0.005774 0.009707 -0.023564 -0.078808 0.248758 8.087143 25 H -0.000034 0.000071 0.008443 -0.030074 0.410202 -0.046461 26 H 0.000251 -0.000390 -0.006524 -0.058689 0.445713 -0.063433 27 H 0.000115 0.000056 -0.063369 0.434381 -0.074229 -0.009911 28 H -0.000012 -0.000095 -0.037587 0.393619 0.000162 0.009737 29 H 0.000840 0.000171 0.008421 -0.006119 0.009160 -0.001210 30 H 0.000528 0.000389 -0.005991 0.005162 -0.003404 0.007857 31 H -0.000044 0.000036 0.005950 -0.004246 0.002049 -0.000980 32 H 0.000030 -0.000012 -0.001737 -0.003248 0.000896 0.003236 25 26 27 28 29 30 1 C -0.010546 0.005366 -0.025338 0.010657 -0.091340 -0.074373 2 C -0.001485 0.002222 0.002854 0.001060 -0.002426 0.017776 3 O 0.000006 0.000004 0.000073 -0.000000 0.002793 0.001645 4 C 0.000573 -0.000043 -0.002263 -0.000174 0.011220 0.005827 5 C 0.000120 0.000061 0.002310 -0.000094 -0.005777 0.002465 6 C -0.000036 0.000010 -0.000268 0.000005 -0.000160 0.000416 7 C 0.000003 -0.000000 0.000201 -0.000002 -0.000067 0.000005 8 C 0.000093 -0.000014 0.000028 -0.000014 0.000422 -0.000836 9 C -0.000437 0.000031 -0.003769 0.000122 0.003113 -0.002553 10 H -0.000000 0.000000 0.000147 -0.000003 -0.000012 0.000008 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000005 0.000003 15 C 0.044750 -0.016424 0.096587 -0.025165 0.479482 0.478269 16 C -0.012905 -0.026681 -0.018227 -0.010448 -0.052047 -0.119078 17 C -0.011638 0.039110 -0.027494 0.010047 -0.009895 0.016590 18 H -0.000092 0.000691 -0.000039 0.000081 -0.000117 0.000114 19 H -0.000034 0.000251 0.000115 -0.000012 0.000840 0.000528 20 H 0.000071 -0.000390 0.000056 -0.000095 0.000171 0.000389 21 O 0.008443 -0.006524 -0.063369 -0.037587 0.008421 -0.005991 22 C -0.030074 -0.058689 0.434381 0.393619 -0.006119 0.005162 23 C 0.410202 0.445713 -0.074229 0.000162 0.009160 -0.003404 24 O -0.046461 -0.063433 -0.009911 0.009737 -0.001210 0.007857 25 H 0.594189 -0.053035 -0.005827 0.003717 -0.000072 0.000011 26 H -0.053035 0.626557 0.007066 -0.007602 -0.000044 0.000081 27 H -0.005827 0.007066 0.640192 -0.052354 -0.000194 0.000022 28 H 0.003717 -0.007602 -0.052354 0.594932 0.000064 -0.000019 29 H -0.000072 -0.000044 -0.000194 0.000064 0.522179 -0.038502 30 H 0.000011 0.000081 0.000022 -0.000019 -0.038502 0.585837 31 H -0.000053 -0.000013 -0.000874 0.000227 0.008144 -0.008612 32 H 0.000291 0.000036 -0.000557 -0.000001 -0.005292 0.007696 31 32 1 C 0.489622 0.465344 2 C -0.089777 -0.043434 3 O 0.006151 -0.007214 4 C 0.015289 0.056307 5 C 0.004919 -0.011823 6 C -0.001354 -0.002908 7 C -0.000474 0.000086 8 C 0.011161 -0.007256 9 C -0.001412 -0.009256 10 H 0.002819 -0.000110 11 H -0.000023 -0.000001 12 H -0.000001 -0.000000 13 H 0.000000 -0.000001 14 H -0.000011 -0.000007 15 C -0.118191 -0.098894 16 C 0.020252 0.010724 17 C -0.003538 -0.000722 18 H 0.000003 -0.000000 19 H -0.000044 0.000030 20 H 0.000036 -0.000012 21 O 0.005950 -0.001737 22 C -0.004246 -0.003248 23 C 0.002049 0.000896 24 O -0.000980 0.003236 25 H -0.000053 0.000291 26 H -0.000013 0.000036 27 H -0.000874 -0.000557 28 H 0.000227 -0.000001 29 H 0.008144 -0.005292 30 H -0.008612 0.007696 31 H 0.589131 -0.044101 32 H -0.044101 0.520252 Mulliken charges: 1 1 C 0.209721 2 C -0.333243 3 O -0.377491 4 C 0.886980 5 C 0.131131 6 C -0.226894 7 C -0.011677 8 C -0.226499 9 C -0.611987 10 H 0.091403 11 H 0.088430 12 H 0.090848 13 H 0.090938 14 H 0.121622 15 C -0.424985 16 C 0.002037 17 C -0.371655 18 H 0.124708 19 H 0.134846 20 H 0.135623 21 O -0.321373 22 C 0.075065 23 C 0.024150 24 O -0.307004 25 H 0.110225 26 H 0.105695 27 H 0.100680 28 H 0.109140 29 H 0.167272 30 H 0.122666 31 H 0.117950 32 H 0.171678 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.499349 2 C -0.333243 3 O -0.377491 4 C 0.886980 5 C 0.252753 6 C -0.135957 7 C 0.079170 8 C -0.138069 9 C -0.520584 15 C -0.135047 16 C 0.002037 17 C 0.023523 21 O -0.321373 22 C 0.284885 23 C 0.240069 24 O -0.307004 Electronic spatial extent (au): = 5070.4126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4376 Y= 3.3734 Z= -0.1268 Tot= 3.4040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4259 YY= -95.8195 ZZ= -98.2273 XY= -1.8912 XZ= -0.3831 YZ= 2.1519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7317 YY= -2.6619 ZZ= -5.0698 XY= -1.8912 XZ= -0.3831 YZ= 2.1519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9517 YYY= 26.7502 ZZZ= 3.4990 XYY= 21.3646 XXY= 21.7964 XXZ= 27.5343 XZZ= 4.8880 YZZ= -1.4836 YYZ= -0.9895 XYZ= 19.1090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5158.0064 YYYY= -984.5783 ZZZZ= -407.7352 XXXY= -15.4220 XXXZ= -79.4122 YYYX= 8.4461 YYYZ= -16.7811 ZZZX= 0.7303 ZZZY= 7.2713 XXYY= -1004.1241 XXZZ= -1035.1121 YYZZ= -218.7637 XXYZ= -1.2574 YYXZ= 15.0823 ZZXY= 17.0856 N-N= 1.071446428579D+03 E-N=-3.847472709684D+03 KE= 7.276337066786D+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 -0.009039600 -0.030048862 0.003882109 2 6 0.069391648 0.093585216 0.001968070 3 8 -0.059920149 -0.032888134 -0.017934554 4 6 -0.005109192 -0.020640709 0.009041872 5 6 0.002888637 -0.001455197 0.002710843 6 6 -0.000713980 0.002249536 -0.000011564 7 6 0.003540572 -0.001972312 0.000538091 8 6 0.000475467 -0.002354177 -0.003305652 9 6 -0.002968625 -0.002397465 -0.004006553 10 1 -0.000633370 -0.000892569 0.000262820 11 1 0.001703645 -0.000867497 0.000235190 12 1 0.000826288 -0.001042181 -0.000429864 13 1 0.000115758 -0.000773304 -0.001675746 14 1 -0.001759842 0.001173410 0.002798692 15 6 0.002969992 -0.001272829 0.001023151 16 6 0.001371166 0.000206939 -0.012742922 17 6 -0.000513964 0.000063791 0.002333839 18 1 -0.000615527 0.000379812 0.001494596 19 1 0.000379266 -0.000222316 -0.000485376 20 1 0.000195651 -0.000237074 -0.000436879 21 8 0.001442946 -0.001613219 0.006913205 22 6 0.000157817 0.002131490 -0.002743610 23 6 -0.001644645 0.001484179 -0.004902472 24 8 -0.001058975 -0.002318631 0.008466225 25 1 0.000131661 -0.000754398 -0.000168987 26 1 -0.000318572 0.000315512 0.001765616 27 1 -0.000688668 0.000427109 -0.000423463 28 1 0.000296567 0.000195273 0.001285214 29 1 0.000233619 -0.000885572 -0.002305796 30 1 0.000064006 -0.000875341 -0.001493868 31 1 0.000401535 0.001008771 0.001432602 32 1 -0.001601130 0.000290748 0.006915172 ------------------------------------------------------------------- Cartesian Forces: Max 0.093585216 RMS 0.014663134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061824066 RMS 0.006651935 Search for a local minimum. Step number 1 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00432 0.00462 0.00478 Eigenvalues --- 0.00957 0.01247 0.01521 0.02119 0.02132 Eigenvalues --- 0.02157 0.02162 0.02182 0.02187 0.02196 Eigenvalues --- 0.02202 0.02219 0.03280 0.04261 0.04739 Eigenvalues --- 0.04836 0.05045 0.05072 0.05481 0.05709 Eigenvalues --- 0.05718 0.05766 0.06114 0.07878 0.08869 Eigenvalues --- 0.09012 0.09124 0.10384 0.10973 0.11082 Eigenvalues --- 0.11997 0.12523 0.12673 0.14776 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19445 0.19947 0.21922 Eigenvalues --- 0.21985 0.21999 0.22000 0.22155 0.23465 Eigenvalues --- 0.24983 0.25000 0.27081 0.28097 0.28370 Eigenvalues --- 0.29866 0.30081 0.30197 0.33708 0.34143 Eigenvalues --- 0.34203 0.34413 0.34439 0.34474 0.34532 Eigenvalues --- 0.34562 0.34588 0.34649 0.34692 0.35264 Eigenvalues --- 0.35270 0.35358 0.35583 0.35632 0.35726 Eigenvalues --- 0.37350 0.41053 0.42078 0.42119 0.42312 Eigenvalues --- 0.45887 0.46211 0.46946 0.47562 0.76109 RFO step: Lambda=-4.66302613D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13771185 RMS(Int)= 0.01018128 Iteration 2 RMS(Cart)= 0.02781176 RMS(Int)= 0.00520421 Iteration 3 RMS(Cart)= 0.00038597 RMS(Int)= 0.00520084 Iteration 4 RMS(Cart)= 0.00000810 RMS(Int)= 0.00520084 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00520084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94192 -0.00981 0.00000 -0.03090 -0.03090 2.91102 R2 2.87802 0.00442 0.00000 0.01271 0.01271 2.89073 R3 2.06639 -0.00106 0.00000 -0.00271 -0.00271 2.06368 R4 2.06989 -0.00222 0.00000 -0.00570 -0.00570 2.06418 R5 2.40084 -0.06182 0.00000 -0.07654 -0.07654 2.32430 R6 2.91927 -0.01535 0.00000 -0.04687 -0.04687 2.87240 R7 2.64495 0.00220 0.00000 0.00474 0.00474 2.64968 R8 2.63736 -0.00048 0.00000 -0.00080 -0.00081 2.63655 R9 2.62076 -0.00248 0.00000 -0.00451 -0.00451 2.61625 R10 2.04660 -0.00103 0.00000 -0.00256 -0.00256 2.04404 R11 2.64097 -0.00164 0.00000 -0.00338 -0.00338 2.63759 R12 2.05248 -0.00166 0.00000 -0.00415 -0.00415 2.04833 R13 2.62332 0.00145 0.00000 0.00242 0.00243 2.62575 R14 2.05097 -0.00138 0.00000 -0.00346 -0.00346 2.04751 R15 2.64151 -0.00628 0.00000 -0.01262 -0.01262 2.62889 R16 2.05238 -0.00179 0.00000 -0.00448 -0.00448 2.04790 R17 2.04738 0.00051 0.00000 0.00126 0.00126 2.04865 R18 2.87573 -0.00049 0.00000 -0.00141 -0.00141 2.87432 R19 2.06537 -0.00099 0.00000 -0.00252 -0.00252 2.06285 R20 2.06595 0.00037 0.00000 0.00096 0.00096 2.06691 R21 2.88231 -0.00113 0.00000 -0.00328 -0.00328 2.87903 R22 2.73639 -0.00321 0.00000 -0.00841 -0.00838 2.72801 R23 2.72675 -0.00297 0.00000 -0.00813 -0.00810 2.71865 R24 2.06392 -0.00156 0.00000 -0.00398 -0.00398 2.05994 R25 2.06179 0.00007 0.00000 0.00018 0.00018 2.06197 R26 2.06249 0.00004 0.00000 0.00010 0.00010 2.06259 R27 2.68058 0.00284 0.00000 0.00677 0.00676 2.68735 R28 2.87615 -0.00073 0.00000 -0.00056 -0.00059 2.87556 R29 2.07090 0.00038 0.00000 0.00099 0.00099 2.07189 R30 2.06441 -0.00128 0.00000 -0.00327 -0.00327 2.06114 R31 2.67598 0.00378 0.00000 0.00813 0.00811 2.68409 R32 2.06348 -0.00075 0.00000 -0.00192 -0.00192 2.06156 R33 2.07825 -0.00173 0.00000 -0.00451 -0.00451 2.07374 A1 1.92164 0.01220 0.00000 0.04736 0.04735 1.96899 A2 1.95762 -0.00377 0.00000 -0.01268 -0.01330 1.94431 A3 1.86330 -0.00865 0.00000 -0.05063 -0.05099 1.81232 A4 1.92344 -0.00272 0.00000 0.00050 0.00045 1.92390 A5 1.91563 0.00087 0.00000 0.01259 0.01325 1.92888 A6 1.88059 0.00174 0.00000 0.00080 0.00018 1.88077 A7 2.01372 0.00404 0.00000 0.10603 0.06610 2.07982 A8 1.98340 0.01582 0.00000 0.13367 0.09513 2.07853 A9 1.99325 0.00595 0.00000 0.12078 0.08131 2.07456 A10 2.03959 0.00865 0.00000 0.02861 0.02862 2.06821 A11 2.18826 -0.01415 0.00000 -0.04829 -0.04829 2.13997 A12 2.05478 0.00550 0.00000 0.01983 0.01980 2.07459 A13 2.11782 -0.00437 0.00000 -0.01491 -0.01493 2.10289 A14 2.03938 0.00522 0.00000 0.02213 0.02214 2.06152 A15 2.12583 -0.00086 0.00000 -0.00728 -0.00727 2.11856 A16 2.10078 -0.00083 0.00000 -0.00260 -0.00261 2.09817 A17 2.09228 -0.00018 0.00000 -0.00159 -0.00158 2.09070 A18 2.09010 0.00102 0.00000 0.00421 0.00422 2.09431 A19 2.07772 0.00333 0.00000 0.01190 0.01189 2.08961 A20 2.10309 -0.00177 0.00000 -0.00646 -0.00645 2.09664 A21 2.10236 -0.00156 0.00000 -0.00544 -0.00543 2.09693 A22 2.09873 -0.00072 0.00000 -0.00343 -0.00344 2.09529 A23 2.09460 0.00107 0.00000 0.00517 0.00517 2.09978 A24 2.08985 -0.00035 0.00000 -0.00174 -0.00173 2.08812 A25 2.11641 -0.00291 0.00000 -0.01066 -0.01068 2.10573 A26 2.09420 0.00158 0.00000 0.00597 0.00598 2.10018 A27 2.07255 0.00132 0.00000 0.00470 0.00471 2.07726 A28 2.03285 -0.00491 0.00000 -0.01968 -0.01966 2.01319 A29 1.88021 0.00291 0.00000 0.01544 0.01532 1.89554 A30 1.90322 0.00237 0.00000 0.01164 0.01151 1.91473 A31 1.89761 0.00001 0.00000 -0.00500 -0.00491 1.89270 A32 1.88689 0.00042 0.00000 -0.00335 -0.00330 1.88360 A33 1.85533 -0.00048 0.00000 0.00273 0.00257 1.85791 A34 1.95759 -0.00006 0.00000 -0.00229 -0.00222 1.95537 A35 1.96487 -0.00139 0.00000 -0.00984 -0.00984 1.95502 A36 1.91678 -0.00226 0.00000 -0.01476 -0.01477 1.90202 A37 1.86853 0.00101 0.00000 0.00997 0.00989 1.87843 A38 1.91269 0.00170 0.00000 0.01273 0.01266 1.92536 A39 1.83892 0.00125 0.00000 0.00579 0.00561 1.84453 A40 1.92427 -0.00121 0.00000 -0.00678 -0.00677 1.91750 A41 1.91828 0.00090 0.00000 0.00482 0.00481 1.92309 A42 1.91929 0.00072 0.00000 0.00393 0.00392 1.92321 A43 1.90555 -0.00008 0.00000 -0.00127 -0.00126 1.90429 A44 1.89818 -0.00000 0.00000 -0.00094 -0.00093 1.89724 A45 1.89790 -0.00033 0.00000 0.00023 0.00021 1.89811 A46 1.89334 0.00056 0.00000 0.00095 0.00096 1.89430 A47 1.79164 -0.00067 0.00000 -0.00029 -0.00035 1.79129 A48 1.93775 0.00028 0.00000 0.00195 0.00196 1.93971 A49 1.89432 0.00023 0.00000 -0.00047 -0.00044 1.89387 A50 1.94255 -0.00015 0.00000 -0.00163 -0.00160 1.94095 A51 1.98355 0.00082 0.00000 0.00396 0.00396 1.98751 A52 1.91095 -0.00049 0.00000 -0.00319 -0.00319 1.90776 A53 1.79566 -0.00088 0.00000 -0.00207 -0.00211 1.79355 A54 1.98598 -0.00034 0.00000 -0.00062 -0.00061 1.98537 A55 1.94108 0.00110 0.00000 0.00407 0.00408 1.94515 A56 1.89346 0.00074 0.00000 0.00175 0.00177 1.89523 A57 1.94114 -0.00050 0.00000 -0.00343 -0.00342 1.93772 A58 1.90431 -0.00017 0.00000 0.00001 0.00000 1.90431 A59 1.89700 -0.00026 0.00000 -0.00334 -0.00331 1.89369 D1 0.83074 -0.01576 0.00000 -0.23462 -0.23650 0.59424 D2 -3.10204 0.01523 0.00000 0.21449 0.21578 -2.88626 D3 2.97937 -0.01307 0.00000 -0.20855 -0.21049 2.76888 D4 -0.95342 0.01792 0.00000 0.24057 0.24179 -0.71163 D5 -1.24773 -0.01842 0.00000 -0.24598 -0.24690 -1.49463 D6 1.10267 0.01258 0.00000 0.20314 0.20538 1.30805 D7 -3.01146 0.00151 0.00000 0.01342 0.01342 -2.99803 D8 -0.87530 0.00041 0.00000 0.00542 0.00532 -0.86998 D9 1.13131 0.00260 0.00000 0.02278 0.02285 1.15416 D10 1.10322 -0.00029 0.00000 -0.00370 -0.00382 1.09940 D11 -3.04380 -0.00139 0.00000 -0.01170 -0.01193 -3.05573 D12 -1.03720 0.00081 0.00000 0.00566 0.00560 -1.03160 D13 -0.96523 -0.00129 0.00000 -0.01271 -0.01255 -0.97778 D14 1.17093 -0.00239 0.00000 -0.02072 -0.02066 1.15027 D15 -3.10565 -0.00020 0.00000 -0.00335 -0.00313 -3.10878 D16 -2.35988 -0.01527 0.00000 -0.22574 -0.22928 -2.58916 D17 0.74516 -0.01485 0.00000 -0.22036 -0.22394 0.52121 D18 0.00000 0.01439 0.00000 0.21097 0.21455 0.21455 D19 3.10503 0.01481 0.00000 0.21635 0.21989 -2.95826 D20 3.11786 -0.00114 0.00000 -0.01345 -0.01331 3.10455 D21 -0.00464 -0.00088 0.00000 -0.01041 -0.01030 -0.01493 D22 0.00994 -0.00109 0.00000 -0.01690 -0.01696 -0.00702 D23 -3.11255 -0.00083 0.00000 -0.01386 -0.01395 -3.12650 D24 -3.10150 0.00025 0.00000 0.00549 0.00559 -3.09591 D25 0.03193 0.00043 0.00000 0.00754 0.00763 0.03956 D26 0.00324 0.00073 0.00000 0.01106 0.01111 0.01435 D27 3.13668 0.00091 0.00000 0.01311 0.01314 -3.13336 D28 -0.01450 0.00086 0.00000 0.01303 0.01296 -0.00154 D29 3.13491 0.00062 0.00000 0.00904 0.00896 -3.13932 D30 3.10704 0.00065 0.00000 0.01016 0.01017 3.11721 D31 -0.02674 0.00041 0.00000 0.00617 0.00617 -0.02057 D32 0.00556 -0.00015 0.00000 -0.00257 -0.00265 0.00291 D33 -3.13205 -0.00032 0.00000 -0.00517 -0.00521 -3.13726 D34 3.13935 0.00008 0.00000 0.00139 0.00133 3.14068 D35 0.00174 -0.00009 0.00000 -0.00121 -0.00123 0.00051 D36 0.00744 -0.00017 0.00000 -0.00305 -0.00306 0.00438 D37 -3.13623 -0.00029 0.00000 -0.00434 -0.00430 -3.14052 D38 -3.13814 -0.00000 0.00000 -0.00045 -0.00050 -3.13864 D39 0.00138 -0.00012 0.00000 -0.00174 -0.00174 -0.00035 D40 -0.01197 -0.00009 0.00000 -0.00125 -0.00117 -0.01314 D41 3.13768 -0.00027 0.00000 -0.00328 -0.00319 3.13449 D42 3.13169 0.00002 0.00000 0.00003 0.00005 3.13174 D43 -0.00185 -0.00015 0.00000 -0.00200 -0.00197 -0.00381 D44 -3.07722 0.00010 0.00000 -0.00105 -0.00104 -3.07825 D45 -0.96842 0.00036 0.00000 0.00316 0.00312 -0.96529 D46 1.07462 -0.00042 0.00000 -0.00531 -0.00528 1.06934 D47 1.07893 -0.00027 0.00000 -0.00355 -0.00358 1.07536 D48 -3.09546 -0.00001 0.00000 0.00066 0.00058 -3.09487 D49 -1.05242 -0.00079 0.00000 -0.00780 -0.00782 -1.06024 D50 -0.92830 0.00007 0.00000 -0.00239 -0.00235 -0.93065 D51 1.18049 0.00033 0.00000 0.00181 0.00181 1.18231 D52 -3.05965 -0.00045 0.00000 -0.00665 -0.00659 -3.06624 D53 -3.07226 0.00020 0.00000 0.00126 0.00126 -3.07099 D54 -0.97082 -0.00009 0.00000 -0.00155 -0.00155 -0.97237 D55 1.11800 0.00051 0.00000 0.00420 0.00421 1.12221 D56 1.04738 0.00129 0.00000 0.00815 0.00819 1.05557 D57 -3.13437 0.00100 0.00000 0.00534 0.00538 -3.12899 D58 -1.04555 0.00160 0.00000 0.01109 0.01114 -1.03440 D59 -0.93858 -0.00153 0.00000 -0.01012 -0.01017 -0.94875 D60 1.16285 -0.00182 0.00000 -0.01292 -0.01298 1.14987 D61 -3.03151 -0.00123 0.00000 -0.00718 -0.00722 -3.03873 D62 1.87835 -0.00065 0.00000 0.00062 0.00062 1.87898 D63 -2.24575 -0.00092 0.00000 -0.00161 -0.00163 -2.24738 D64 -0.21042 0.00208 0.00000 0.02033 0.02038 -0.19004 D65 -2.31607 0.00020 0.00000 -0.00270 -0.00272 -2.31879 D66 1.80927 0.00066 0.00000 0.00149 0.00155 1.81082 D67 -0.19573 -0.00196 0.00000 -0.01904 -0.01909 -0.21482 D68 0.49845 -0.00102 0.00000 -0.01309 -0.01306 0.48539 D69 -1.57887 -0.00059 0.00000 -0.01194 -0.01191 -1.59078 D70 2.60314 -0.00031 0.00000 -0.00890 -0.00889 2.59425 D71 -0.60121 0.00059 0.00000 0.00230 0.00231 -0.59890 D72 -2.64586 0.00041 0.00000 0.00178 0.00179 -2.64407 D73 1.47831 0.00002 0.00000 -0.00097 -0.00097 1.47734 D74 1.47274 0.00047 0.00000 0.00365 0.00366 1.47640 D75 -0.57190 0.00029 0.00000 0.00313 0.00313 -0.56877 D76 -2.73091 -0.00010 0.00000 0.00038 0.00037 -2.73054 D77 -2.64326 0.00032 0.00000 0.00115 0.00116 -2.64210 D78 1.59528 0.00014 0.00000 0.00063 0.00064 1.59592 D79 -0.56374 -0.00024 0.00000 -0.00212 -0.00212 -0.56586 D80 0.49080 0.00141 0.00000 0.01126 0.01125 0.50205 D81 2.60000 0.00090 0.00000 0.01027 0.01026 2.61026 D82 -1.58868 0.00086 0.00000 0.00931 0.00931 -1.57937 Item Value Threshold Converged? Maximum Force 0.061824 0.000450 NO RMS Force 0.006652 0.000300 NO Maximum Displacement 0.556243 0.001800 NO RMS Displacement 0.146278 0.001200 NO Predicted change in Energy=-3.879170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141426 0.140544 -0.033176 2 6 0 0.169104 0.294351 1.499325 3 8 0 1.208405 0.045141 2.108065 4 6 0 -0.890326 1.149223 2.175518 5 6 0 -0.547146 1.836133 3.348725 6 6 0 -1.466522 2.660890 3.974224 7 6 0 -2.746493 2.818131 3.440302 8 6 0 -3.096625 2.140361 2.278965 9 6 0 -2.175546 1.304887 1.655353 10 1 0 -2.468665 0.779033 0.753784 11 1 0 -4.087488 2.256320 1.855693 12 1 0 -3.463576 3.467091 3.928776 13 1 0 -1.188466 3.188193 4.879511 14 1 0 0.456828 1.717898 3.733491 15 6 0 1.022678 -1.006806 -0.530163 16 6 0 1.193872 -1.089805 -2.039242 17 6 0 2.009644 -2.307211 -2.455833 18 1 0 2.171221 -2.293620 -3.533779 19 1 0 2.976295 -2.303834 -1.949696 20 1 0 1.479112 -3.224135 -2.192965 21 8 0 -0.074715 -1.158245 -2.724795 22 6 0 -0.306291 0.086421 -3.372482 23 6 0 1.104531 0.592858 -3.634416 24 8 0 1.823426 0.116742 -2.505731 25 1 0 1.182711 1.680609 -3.662992 26 1 0 1.513251 0.178745 -4.564845 27 1 0 -0.859999 0.773649 -2.721934 28 1 0 -0.884808 -0.097147 -4.278718 29 1 0 2.010274 -0.909613 -0.075381 30 1 0 0.615143 -1.961196 -0.184662 31 1 0 -0.878980 0.020589 -0.403254 32 1 0 0.517977 1.098528 -0.398739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540448 0.000000 3 O 2.394256 1.229967 0.000000 4 C 2.638233 1.520011 2.372387 0.000000 5 C 3.845309 2.512048 2.798007 1.402153 0.000000 6 C 4.999689 3.794852 4.180900 2.419190 1.384459 7 C 5.251151 4.317124 5.010544 2.798265 2.410360 8 C 4.453115 3.831524 4.790870 2.420911 2.781508 9 C 3.094379 2.557911 3.639098 1.395204 2.408613 10 H 2.799919 2.783625 3.986668 2.156275 3.397560 11 H 5.091958 4.700520 5.744518 3.398499 3.865194 12 H 6.305475 5.400451 6.070596 3.881757 3.391467 13 H 5.932223 4.652201 4.827492 3.399686 2.140716 14 H 4.095767 2.664727 2.450509 2.136702 1.081660 15 C 1.529710 2.557424 2.846284 3.953321 5.058894 16 C 2.577927 3.935415 4.299822 5.207815 6.373574 17 C 3.918037 5.079270 5.196605 6.465769 7.576104 18 H 4.722229 6.003182 6.182817 7.336369 8.474269 19 H 4.205297 5.150402 5.010843 6.625085 7.591260 20 H 4.216060 5.265821 5.409280 6.619980 7.773182 21 O 2.996396 4.473553 5.143061 5.477472 6.788014 22 C 3.369621 4.899360 5.686159 5.678992 6.949397 23 C 3.755142 5.226799 5.769478 6.168009 7.282721 24 O 2.990522 4.336911 4.655158 5.508590 6.546035 25 H 4.078191 5.440462 5.998376 6.218364 7.223625 26 H 4.734912 6.212427 6.681206 7.221600 8.343665 27 H 2.938212 4.371247 5.304518 4.911925 6.170871 28 H 4.374275 5.886406 6.722558 6.573479 7.875879 29 H 2.144109 2.705390 2.514356 4.209374 5.079765 30 H 2.159784 2.849957 3.103860 4.184686 5.315585 31 H 1.092051 2.189345 3.265655 2.814962 4.181347 32 H 1.092319 2.090708 2.805420 2.934738 3.965102 6 7 8 9 10 6 C 0.000000 7 C 1.395752 0.000000 8 C 2.408753 1.389484 0.000000 9 C 2.778240 2.408719 1.391149 0.000000 10 H 3.862241 3.384152 2.138626 1.084098 0.000000 11 H 3.394306 2.150554 1.083704 2.144967 2.452991 12 H 2.154124 1.083496 2.148660 3.391548 4.277391 13 H 1.083932 2.153072 3.391440 3.862171 4.946168 14 H 2.155565 3.399668 3.862790 3.379146 4.280027 15 C 6.319620 6.678426 5.896143 4.510990 4.126404 16 C 7.570151 7.798964 6.891245 5.544147 4.970687 17 C 8.838064 9.146276 8.262759 6.889479 6.315204 18 H 9.703115 9.947447 9.011014 7.666206 7.025164 19 H 8.915152 9.382799 8.632080 7.249877 6.816192 20 H 9.019118 9.278923 8.349451 6.976970 6.347726 21 O 7.835801 7.807585 6.711956 5.446670 4.645919 22 C 7.870712 7.735040 6.628988 5.500718 4.709739 23 C 8.293278 8.356666 7.417045 6.264786 5.662040 24 O 7.699757 7.971008 7.155086 5.892206 5.430020 25 H 8.142877 8.196913 7.336957 6.301099 5.801146 26 H 9.378474 9.444265 8.481546 7.318899 6.671118 27 H 6.983414 6.761059 5.646183 4.601469 3.829941 28 H 8.721021 8.458604 7.273361 6.232568 5.348119 29 H 6.421518 6.991633 6.397320 5.041878 4.857976 30 H 6.556931 6.876258 6.055531 4.673425 4.230769 31 H 5.145747 5.107521 4.075007 2.751067 2.107386 32 H 5.049952 5.324663 4.617452 3.393663 3.217207 11 12 13 14 15 11 H 0.000000 12 H 2.480505 0.000000 13 H 4.291408 2.481493 0.000000 14 H 4.946395 4.297369 2.486387 0.000000 15 C 6.515680 7.747538 7.193868 5.091457 0.000000 16 C 7.366128 8.835970 8.476199 6.461492 1.521025 17 C 8.751576 10.201075 9.707453 7.544565 2.524552 18 H 9.429729 10.983007 10.588731 8.476121 3.463633 19 H 9.228923 10.456192 9.702869 7.404098 2.741164 20 H 8.798525 10.328522 9.912307 7.784063 2.808878 21 O 6.981581 8.783400 8.829351 7.089725 2.458377 22 C 6.807329 8.643248 8.859719 7.330683 3.322661 23 C 7.737278 9.291431 9.191331 7.481396 3.493138 24 O 7.651060 8.976642 8.546760 6.584769 2.409653 25 H 7.652603 9.078240 8.992756 7.432110 4.130669 26 H 8.769715 10.378999 10.273846 8.505728 4.233775 27 H 5.793934 7.633163 7.982473 6.655685 3.393869 28 H 7.309375 9.312185 9.734415 8.324054 4.303214 29 H 7.136867 8.071669 7.181568 4.881037 1.091613 30 H 6.638165 7.938679 7.444130 5.377055 1.093762 31 H 4.516177 6.109419 6.167423 4.666680 2.165167 32 H 5.256734 6.339578 5.927780 4.178838 2.168968 16 17 18 19 20 16 C 0.000000 17 C 1.523518 0.000000 18 H 2.153606 1.090074 0.000000 19 H 2.158452 1.091146 1.776955 0.000000 20 H 2.158785 1.091473 1.772754 1.774173 0.000000 21 O 1.443600 2.395207 2.643437 3.349898 2.639152 22 C 2.326268 3.454457 3.439283 4.302674 3.941915 23 C 2.320327 3.258632 3.078913 3.838308 4.097258 24 O 1.438648 2.431607 2.643423 2.738151 3.373104 25 H 3.211212 4.247794 4.097357 4.693411 5.128873 26 H 2.844273 3.297622 2.758370 3.891362 4.148080 27 H 2.856031 4.218691 4.388111 4.978393 4.661922 28 H 3.212715 4.072487 3.836501 5.020153 4.440330 29 H 2.134416 2.760403 3.728524 2.527866 3.181714 30 H 2.129252 2.687485 3.707892 2.967791 2.524824 31 H 2.864637 4.239797 4.945652 4.759997 4.392253 32 H 2.817248 4.249207 4.905951 4.474915 4.777912 21 22 23 24 25 21 O 0.000000 22 C 1.422082 0.000000 23 C 2.298781 1.521679 0.000000 24 O 2.297068 2.299537 1.420361 0.000000 25 H 3.243521 2.200673 1.090931 2.048279 0.000000 26 H 2.773979 2.177381 1.097378 2.083267 1.782748 27 H 2.085400 1.096397 2.173635 2.771108 2.425043 28 H 2.048623 1.090708 2.201978 3.244035 2.795384 29 H 3.380591 4.150834 3.967936 2.644791 4.501673 30 H 2.751892 3.899226 4.320126 3.341427 5.067904 31 H 2.725077 3.024669 3.834347 3.425296 4.199063 32 H 3.294670 3.247603 3.327064 2.665992 3.381721 26 27 28 29 30 26 H 0.000000 27 H 3.063094 0.000000 28 H 2.430777 1.783950 0.000000 29 H 4.646164 4.251597 5.168137 0.000000 30 H 4.957009 4.011629 4.741922 1.750473 0.000000 31 H 4.802772 2.437978 3.877256 3.052960 2.491517 32 H 4.380982 2.720588 4.295542 2.522725 3.068743 31 32 31 H 0.000000 32 H 1.764501 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.257989 -0.239899 -0.077767 2 6 0 -1.048950 -1.053797 -0.127353 3 8 0 -1.025924 -2.244061 0.181775 4 6 0 -2.378843 -0.317835 -0.113995 5 6 0 -3.480097 -0.937044 0.494159 6 6 0 -4.699541 -0.285773 0.568511 7 6 0 -4.843948 0.997518 0.038949 8 6 0 -3.758944 1.618856 -0.567164 9 6 0 -2.536007 0.960877 -0.649522 10 1 0 -1.702446 1.458668 -1.131858 11 1 0 -3.860242 2.615472 -0.980575 12 1 0 -5.797875 1.507495 0.101493 13 1 0 -5.542834 -0.774225 1.043043 14 1 0 -3.341018 -1.922473 0.917922 15 6 0 1.487658 -1.068999 -0.452631 16 6 0 2.827155 -0.381819 -0.235727 17 6 0 3.992884 -1.237815 -0.714741 18 1 0 4.936015 -0.745068 -0.478171 19 1 0 3.968041 -2.214095 -0.228060 20 1 0 3.934987 -1.382669 -1.795009 21 8 0 2.903214 0.884889 -0.923949 22 6 0 2.834920 1.928017 0.040176 23 6 0 3.414981 1.270322 1.283749 24 8 0 2.974403 -0.074478 1.161973 25 1 0 3.028469 1.679632 2.218204 26 1 0 4.510894 1.326232 1.293154 27 1 0 1.798783 2.245743 0.206184 28 1 0 3.417841 2.774893 -0.324033 29 1 0 1.475287 -1.992822 0.128761 30 1 0 1.427045 -1.363938 -1.504131 31 1 0 0.196917 0.650689 -0.706812 32 1 0 0.321043 0.090011 0.961629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084445 0.2337489 0.2121817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1072.0341427156 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 2.06D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 9.97D-07 NBFU= 527 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999927 -0.011799 -0.000523 0.002729 Ang= -1.39 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) = -730.896548794 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0042 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 -0.007634370 -0.012434609 0.008304874 2 6 0.027379510 0.027185771 0.003520586 3 8 -0.021521434 -0.007149775 -0.006800853 4 6 0.001242980 -0.010373867 -0.003181052 5 6 0.001442442 -0.002853507 -0.003060074 6 6 -0.001555595 0.001159221 0.000650841 7 6 0.001405205 -0.000562699 0.000287130 8 6 -0.000863670 -0.000791594 0.000132600 9 6 -0.000924076 0.000332625 -0.002761554 10 1 0.000254120 0.000277358 0.000997414 11 1 -0.000046638 -0.000022982 0.000512258 12 1 0.000039116 0.000104603 -0.000007588 13 1 -0.000056929 0.000172902 -0.000368690 14 1 -0.000010592 -0.000521870 0.001143177 15 6 0.000940011 0.001402058 0.005372580 16 6 -0.000103033 0.001243592 -0.007108100 17 6 -0.000247421 0.000279721 0.001305638 18 1 0.000030922 -0.000058886 -0.000076134 19 1 0.000046526 0.000058149 -0.000326775 20 1 -0.000034320 0.000082096 -0.000282804 21 8 0.000394222 -0.000363231 0.003670418 22 6 0.000673078 0.001127581 -0.001392996 23 6 -0.000988746 0.000462270 -0.002698040 24 8 -0.000539784 -0.000874869 0.003708552 25 1 0.000316653 -0.000262325 0.000223956 26 1 -0.000061235 -0.000072015 0.000535849 27 1 -0.000296043 -0.000261804 -0.000353972 28 1 0.000180246 -0.000111866 0.000147281 29 1 0.000236865 -0.000448189 -0.000719959 30 1 -0.000443160 0.000360997 -0.000131051 31 1 0.000933586 0.001360433 0.000100095 32 1 -0.000188440 0.001554711 -0.001343607 ------------------------------------------------------------------- Cartesian Forces: Max 0.027379510 RMS 0.005241677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020102468 RMS 0.002299160 Search for a local minimum. Step number 2 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-02 DEPred=-3.88D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 5.0454D-01 2.2295D+00 Trust test= 7.56D-01 RLast= 7.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00432 0.00462 0.00478 Eigenvalues --- 0.00957 0.01243 0.01532 0.02100 0.02130 Eigenvalues --- 0.02153 0.02160 0.02182 0.02186 0.02201 Eigenvalues --- 0.02218 0.03228 0.03380 0.04030 0.04732 Eigenvalues --- 0.04857 0.05064 0.05094 0.05366 0.05699 Eigenvalues --- 0.05719 0.05752 0.06106 0.07978 0.08817 Eigenvalues --- 0.08982 0.09344 0.10363 0.10975 0.11084 Eigenvalues --- 0.11955 0.12538 0.12853 0.14785 0.15887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.19445 0.20009 0.21991 Eigenvalues --- 0.22000 0.22006 0.22154 0.22968 0.23886 Eigenvalues --- 0.24329 0.25257 0.26844 0.27581 0.28376 Eigenvalues --- 0.29863 0.30129 0.30283 0.33696 0.34143 Eigenvalues --- 0.34232 0.34405 0.34440 0.34471 0.34526 Eigenvalues --- 0.34558 0.34587 0.34649 0.34692 0.35238 Eigenvalues --- 0.35267 0.35352 0.35584 0.35591 0.35641 Eigenvalues --- 0.37345 0.41047 0.42011 0.42130 0.42272 Eigenvalues --- 0.45796 0.46215 0.46871 0.47574 0.60000 RFO step: Lambda=-3.94013292D-03 EMin= 2.29856916D-03 Quartic linear search produced a step of 0.51179. Iteration 1 RMS(Cart)= 0.12407566 RMS(Int)= 0.01009426 Iteration 2 RMS(Cart)= 0.03512092 RMS(Int)= 0.00430264 Iteration 3 RMS(Cart)= 0.00079227 RMS(Int)= 0.00428449 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00428449 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00428449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91102 -0.00807 -0.01581 -0.02353 -0.03935 2.87168 R2 2.89073 -0.00247 0.00651 -0.02100 -0.01450 2.87624 R3 2.06368 -0.00106 -0.00139 -0.00280 -0.00418 2.05950 R4 2.06418 0.00175 -0.00292 0.01154 0.00862 2.07280 R5 2.32430 -0.02010 -0.03917 0.00945 -0.02972 2.29458 R6 2.87240 -0.01052 -0.02399 -0.02416 -0.04814 2.82426 R7 2.64968 -0.00231 0.00242 -0.01087 -0.00840 2.64128 R8 2.63655 0.00131 -0.00041 0.00490 0.00453 2.64108 R9 2.61625 0.00115 -0.00231 0.00645 0.00414 2.62039 R10 2.04404 0.00045 -0.00131 0.00364 0.00233 2.04637 R11 2.63759 -0.00095 -0.00173 -0.00097 -0.00274 2.63485 R12 2.04833 -0.00024 -0.00212 0.00177 -0.00035 2.04798 R13 2.62575 0.00027 0.00124 -0.00067 0.00053 2.62627 R14 2.04751 0.00003 -0.00177 0.00247 0.00070 2.04821 R15 2.62889 0.00014 -0.00646 0.00897 0.00250 2.63140 R16 2.04790 -0.00016 -0.00229 0.00233 0.00004 2.04794 R17 2.04865 -0.00103 0.00065 -0.00522 -0.00457 2.04407 R18 2.87432 0.00249 -0.00072 0.01335 0.01262 2.88694 R19 2.06285 -0.00013 -0.00129 0.00115 -0.00014 2.06271 R20 2.06691 -0.00019 0.00049 -0.00148 -0.00099 2.06592 R21 2.87903 -0.00057 -0.00168 -0.00062 -0.00230 2.87673 R22 2.72801 -0.00136 -0.00429 -0.00048 -0.00490 2.72311 R23 2.71865 -0.00132 -0.00415 -0.00164 -0.00590 2.71275 R24 2.05994 0.00008 -0.00204 0.00302 0.00099 2.06093 R25 2.06197 -0.00011 0.00009 -0.00060 -0.00051 2.06146 R26 2.06259 -0.00012 0.00005 -0.00059 -0.00054 2.06205 R27 2.68735 0.00114 0.00346 0.00101 0.00450 2.69185 R28 2.87556 -0.00052 -0.00030 -0.00039 -0.00055 2.87500 R29 2.07189 -0.00022 0.00051 -0.00166 -0.00115 2.07074 R30 2.06114 -0.00020 -0.00167 0.00133 -0.00034 2.06080 R31 2.68409 0.00174 0.00415 0.00042 0.00464 2.68873 R32 2.06156 -0.00024 -0.00098 0.00023 -0.00076 2.06081 R33 2.07374 -0.00045 -0.00231 0.00103 -0.00128 2.07247 A1 1.96899 -0.00038 0.02423 -0.03220 -0.00796 1.96102 A2 1.94431 -0.00013 -0.00681 0.01081 0.00368 1.94799 A3 1.81232 0.00050 -0.02609 0.04293 0.01664 1.82895 A4 1.92390 0.00107 0.00023 0.01206 0.01228 1.93618 A5 1.92888 -0.00039 0.00678 -0.01708 -0.00992 1.91896 A6 1.88077 -0.00075 0.00009 -0.01535 -0.01558 1.86519 A7 2.07982 0.00341 0.03383 0.03364 0.03485 2.11467 A8 2.07853 -0.00232 0.04869 -0.02842 -0.01234 2.06619 A9 2.07456 0.00184 0.04161 0.01845 0.02746 2.10202 A10 2.06821 -0.00201 0.01465 -0.03161 -0.01724 2.05097 A11 2.13997 0.00083 -0.02471 0.03867 0.01367 2.15364 A12 2.07459 0.00120 0.01014 -0.00606 0.00395 2.07853 A13 2.10289 -0.00052 -0.00764 0.00651 -0.00113 2.10176 A14 2.06152 0.00081 0.01133 -0.00870 0.00254 2.06405 A15 2.11856 -0.00028 -0.00372 0.00263 -0.00119 2.11737 A16 2.09817 -0.00010 -0.00134 0.00073 -0.00064 2.09753 A17 2.09070 0.00016 -0.00081 0.00277 0.00195 2.09265 A18 2.09431 -0.00006 0.00216 -0.00348 -0.00133 2.09299 A19 2.08961 0.00068 0.00609 -0.00361 0.00240 2.09201 A20 2.09664 -0.00038 -0.00330 0.00176 -0.00151 2.09513 A21 2.09693 -0.00029 -0.00278 0.00185 -0.00090 2.09604 A22 2.09529 -0.00042 -0.00176 0.00025 -0.00155 2.09373 A23 2.09978 -0.00018 0.00265 -0.00621 -0.00355 2.09623 A24 2.08812 0.00059 -0.00089 0.00597 0.00510 2.09322 A25 2.10573 -0.00084 -0.00546 0.00248 -0.00309 2.10264 A26 2.10018 0.00036 0.00306 -0.00222 0.00066 2.10084 A27 2.07726 0.00048 0.00241 -0.00010 0.00213 2.07939 A28 2.01319 -0.00181 -0.01006 0.00025 -0.00982 2.00337 A29 1.89554 0.00127 0.00784 0.00342 0.01122 1.90676 A30 1.91473 0.00012 0.00589 -0.01233 -0.00653 1.90820 A31 1.89270 -0.00006 -0.00251 0.00209 -0.00035 1.89235 A32 1.88360 0.00072 -0.00169 0.00499 0.00327 1.88687 A33 1.85791 -0.00015 0.00132 0.00184 0.00310 1.86100 A34 1.95537 -0.00060 -0.00114 -0.00639 -0.00759 1.94778 A35 1.95502 -0.00005 -0.00504 0.00741 0.00244 1.95747 A36 1.90202 -0.00017 -0.00756 0.01013 0.00263 1.90465 A37 1.87843 0.00021 0.00506 -0.00531 -0.00020 1.87823 A38 1.92536 0.00031 0.00648 -0.00664 -0.00009 1.92527 A39 1.84453 0.00037 0.00287 0.00087 0.00336 1.84789 A40 1.91750 -0.00002 -0.00347 0.00380 0.00034 1.91784 A41 1.92309 0.00019 0.00246 -0.00125 0.00121 1.92430 A42 1.92321 0.00005 0.00201 -0.00201 -0.00001 1.92320 A43 1.90429 -0.00017 -0.00065 -0.00136 -0.00200 1.90229 A44 1.89724 -0.00013 -0.00048 -0.00154 -0.00202 1.89523 A45 1.89811 0.00008 0.00011 0.00233 0.00242 1.90053 A46 1.89430 0.00036 0.00049 0.00406 0.00382 1.89812 A47 1.79129 -0.00027 -0.00018 0.00419 0.00374 1.79503 A48 1.93971 -0.00010 0.00100 -0.00364 -0.00255 1.93717 A49 1.89387 0.00014 -0.00023 -0.00118 -0.00133 1.89254 A50 1.94095 0.00020 -0.00082 0.00074 -0.00003 1.94092 A51 1.98751 0.00020 0.00203 -0.00018 0.00191 1.98942 A52 1.90776 -0.00018 -0.00163 0.00002 -0.00164 1.90612 A53 1.79355 -0.00041 -0.00108 -0.00133 -0.00257 1.79098 A54 1.98537 0.00011 -0.00031 0.00212 0.00191 1.98728 A55 1.94515 0.00037 0.00209 0.00099 0.00302 1.94817 A56 1.89523 0.00014 0.00090 -0.00385 -0.00290 1.89233 A57 1.93772 -0.00022 -0.00175 -0.00066 -0.00235 1.93537 A58 1.90431 -0.00001 0.00000 0.00228 0.00225 1.90656 A59 1.89369 -0.00003 -0.00170 -0.00282 -0.00510 1.88859 D1 0.59424 -0.00574 -0.12104 -0.10675 -0.22795 0.36629 D2 -2.88626 0.00416 0.11044 -0.02604 0.08423 -2.80203 D3 2.76888 -0.00471 -0.10773 -0.10695 -0.21488 2.55399 D4 -0.71163 0.00518 0.12374 -0.02625 0.09730 -0.61432 D5 -1.49463 -0.00538 -0.12636 -0.09614 -0.22214 -1.71677 D6 1.30805 0.00451 0.10511 -0.01543 0.09005 1.39809 D7 -2.99803 0.00011 0.00687 -0.00967 -0.00279 -3.00082 D8 -0.86998 -0.00025 0.00272 -0.00414 -0.00149 -0.87146 D9 1.15416 0.00036 0.01170 -0.00678 0.00491 1.15907 D10 1.09940 -0.00026 -0.00196 -0.00918 -0.01117 1.08823 D11 -3.05573 -0.00061 -0.00610 -0.00364 -0.00987 -3.06560 D12 -1.03160 -0.00001 0.00287 -0.00628 -0.00347 -1.03507 D13 -0.97778 0.00025 -0.00643 0.01296 0.00666 -0.97112 D14 1.15027 -0.00011 -0.01057 0.01849 0.00796 1.15823 D15 -3.10878 0.00049 -0.00160 0.01585 0.01436 -3.09442 D16 -2.58916 -0.00589 -0.11734 -0.16802 -0.28568 -2.87484 D17 0.52121 -0.00529 -0.11461 -0.13005 -0.24509 0.27613 D18 0.21455 0.00428 0.10980 -0.08455 0.02568 0.24023 D19 -2.95826 0.00488 0.11254 -0.04658 0.06627 -2.89199 D20 3.10455 0.00034 -0.00681 0.04136 0.03430 3.13885 D21 -0.01493 0.00001 -0.00527 0.01880 0.01330 -0.00163 D22 -0.00702 -0.00023 -0.00868 0.00400 -0.00468 -0.01170 D23 -3.12650 -0.00056 -0.00714 -0.01857 -0.02568 3.13101 D24 -3.09591 -0.00077 0.00286 -0.06062 -0.05805 3.12922 D25 0.03956 -0.00017 0.00390 -0.02813 -0.02449 0.01507 D26 0.01435 -0.00022 0.00569 -0.02295 -0.01721 -0.00286 D27 -3.13336 0.00037 0.00673 0.00954 0.01635 -3.11701 D28 -0.00154 0.00040 0.00663 0.00842 0.01498 0.01345 D29 -3.13932 0.00017 0.00459 -0.00042 0.00413 -3.13519 D30 3.11721 0.00075 0.00520 0.03159 0.03668 -3.12929 D31 -0.02057 0.00053 0.00316 0.02275 0.02583 0.00526 D32 0.00291 -0.00011 -0.00136 -0.00206 -0.00344 -0.00053 D33 -3.13726 -0.00021 -0.00267 -0.00607 -0.00875 3.13718 D34 3.14068 0.00011 0.00068 0.00681 0.00743 -3.13508 D35 0.00051 0.00002 -0.00063 0.00280 0.00212 0.00263 D36 0.00438 -0.00033 -0.00157 -0.01677 -0.01834 -0.01396 D37 -3.14052 -0.00022 -0.00220 -0.00949 -0.01174 3.13092 D38 -3.13864 -0.00024 -0.00026 -0.01276 -0.01302 3.13152 D39 -0.00035 -0.00012 -0.00089 -0.00548 -0.00643 -0.00679 D40 -0.01314 0.00051 -0.00060 0.02947 0.02882 0.01568 D41 3.13449 -0.00007 -0.00163 -0.00259 -0.00433 3.13017 D42 3.13174 0.00040 0.00002 0.02226 0.02225 -3.12920 D43 -0.00381 -0.00018 -0.00101 -0.00980 -0.01089 -0.01471 D44 -3.07825 0.00029 -0.00053 0.00697 0.00646 -3.07179 D45 -0.96529 0.00010 0.00160 0.00083 0.00253 -0.96277 D46 1.06934 0.00042 -0.00270 0.01256 0.00977 1.07911 D47 1.07536 -0.00008 -0.00183 0.00073 -0.00111 1.07424 D48 -3.09487 -0.00026 0.00030 -0.00542 -0.00505 -3.09992 D49 -1.06024 0.00005 -0.00400 0.00632 0.00219 -1.05804 D50 -0.93065 -0.00025 -0.00120 -0.00509 -0.00627 -0.93692 D51 1.18231 -0.00043 0.00093 -0.01123 -0.01020 1.17211 D52 -3.06624 -0.00012 -0.00337 0.00050 -0.00296 -3.06921 D53 -3.07099 0.00002 0.00065 -0.00220 -0.00154 -3.07254 D54 -0.97237 -0.00009 -0.00079 -0.00225 -0.00304 -0.97541 D55 1.12221 0.00015 0.00216 -0.00143 0.00074 1.12295 D56 1.05557 0.00032 0.00419 -0.00367 0.00043 1.05600 D57 -3.12899 0.00022 0.00275 -0.00372 -0.00107 -3.13006 D58 -1.03440 0.00046 0.00570 -0.00291 0.00271 -1.03170 D59 -0.94875 -0.00040 -0.00520 0.00171 -0.00341 -0.95216 D60 1.14987 -0.00050 -0.00664 0.00166 -0.00490 1.14497 D61 -3.03873 -0.00026 -0.00369 0.00248 -0.00113 -3.03986 D62 1.87898 0.00095 0.00032 0.06568 0.06605 1.94503 D63 -2.24738 0.00032 -0.00083 0.05875 0.05795 -2.18943 D64 -0.19004 0.00096 0.01043 0.04893 0.05946 -0.13057 D65 -2.31879 -0.00091 -0.00139 -0.05810 -0.05949 -2.37828 D66 1.81082 -0.00025 0.00079 -0.05253 -0.05169 1.75912 D67 -0.21482 -0.00086 -0.00977 -0.04349 -0.05327 -0.26809 D68 0.48539 -0.00047 -0.00669 -0.03492 -0.04162 0.44377 D69 -1.59078 -0.00051 -0.00610 -0.03644 -0.04250 -1.63328 D70 2.59425 -0.00032 -0.00455 -0.03348 -0.03808 2.55617 D71 -0.59890 0.00034 0.00118 0.00804 0.00923 -0.58967 D72 -2.64407 0.00038 0.00091 0.01242 0.01334 -2.63073 D73 1.47734 0.00002 -0.00050 0.00697 0.00643 1.48377 D74 1.47640 0.00017 0.00187 0.00650 0.00836 1.48476 D75 -0.56877 0.00021 0.00160 0.01088 0.01247 -0.55630 D76 -2.73054 -0.00015 0.00019 0.00542 0.00556 -2.72499 D77 -2.64210 0.00024 0.00060 0.00697 0.00761 -2.63449 D78 1.59592 0.00028 0.00033 0.01136 0.01172 1.60764 D79 -0.56586 -0.00008 -0.00109 0.00590 0.00481 -0.56105 D80 0.50205 0.00059 0.00576 0.02200 0.02759 0.52964 D81 2.61026 0.00056 0.00525 0.02196 0.02711 2.63737 D82 -1.57937 0.00049 0.00476 0.02191 0.02662 -1.55276 Item Value Threshold Converged? Maximum Force 0.020102 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.670770 0.001800 NO RMS Displacement 0.153014 0.001200 NO Predicted change in Energy=-5.104622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192556 0.255047 -0.034562 2 6 0 0.276203 0.479984 1.465994 3 8 0 1.218263 0.067562 2.111602 4 6 0 -0.815658 1.254773 2.130207 5 6 0 -0.574791 1.732746 3.421374 6 6 0 -1.544849 2.461592 4.092619 7 6 0 -2.777161 2.710338 3.489612 8 6 0 -3.032650 2.226554 2.212067 9 6 0 -2.052361 1.509453 1.531051 10 1 0 -2.269186 1.129887 0.541636 11 1 0 -3.992686 2.409106 1.743601 12 1 0 -3.535299 3.276786 4.017936 13 1 0 -1.346864 2.833236 5.091211 14 1 0 0.384273 1.519138 3.876591 15 6 0 1.064552 -0.904058 -0.495756 16 6 0 1.174920 -1.058857 -2.011586 17 6 0 1.980483 -2.293372 -2.391637 18 1 0 2.101232 -2.338598 -3.474584 19 1 0 2.966216 -2.259298 -1.925609 20 1 0 1.464456 -3.196257 -2.061174 21 8 0 -0.116159 -1.169547 -2.641956 22 6 0 -0.351383 0.004669 -3.413307 23 6 0 1.055685 0.489440 -3.729174 24 8 0 1.780852 0.120399 -2.561979 25 1 0 1.132149 1.569969 -3.855154 26 1 0 1.464593 -0.007718 -4.617084 27 1 0 -0.906768 0.750453 -2.833560 28 1 0 -0.933069 -0.271645 -4.293389 29 1 0 2.069517 -0.783090 -0.087261 30 1 0 0.670885 -1.838262 -0.086539 31 1 0 -0.837858 0.122163 -0.363705 32 1 0 0.550163 1.192132 -0.478560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519626 0.000000 3 O 2.386052 1.214240 0.000000 4 C 2.588856 1.494535 2.355133 0.000000 5 C 3.836133 2.473280 2.775498 1.397708 0.000000 6 C 4.992099 3.760606 4.158197 2.416442 1.386650 7 C 5.221827 4.288652 4.984636 2.795379 2.410554 8 C 4.397288 3.815185 4.768816 2.422006 2.783404 9 C 3.010703 2.546811 3.621197 1.397599 2.409645 10 H 2.675355 2.784926 3.969336 2.156826 3.395188 11 H 5.031709 4.692759 5.724705 3.402272 3.867091 12 H 6.280967 5.372341 6.043971 3.879240 3.391836 13 H 5.940575 4.616746 4.806965 3.397245 2.143719 14 H 4.114827 2.627260 2.432653 2.135317 1.082892 15 C 1.522038 2.526961 2.786752 3.884768 4.998409 16 C 2.569047 3.907594 4.274503 5.144874 6.353864 17 C 3.904730 5.047513 5.141414 6.391776 7.518653 18 H 4.712089 5.973646 6.146113 7.268716 8.443410 19 H 4.194184 5.122774 4.976815 6.565128 7.554163 20 H 4.199570 5.231406 5.303318 6.525202 7.649310 21 O 2.987185 4.444115 5.089934 5.398163 6.737775 22 C 3.431396 4.942406 5.743898 5.701654 7.053299 23 C 3.801327 5.253328 5.858248 6.198387 7.438723 24 O 2.988084 4.314840 4.707617 5.481358 6.629422 25 H 4.148345 5.498666 6.153601 6.302209 7.475827 26 H 4.763048 6.217231 6.733614 7.233213 8.473790 27 H 3.047676 4.467520 5.425561 4.990153 6.340292 28 H 4.436445 5.932772 6.765146 6.603509 7.978942 29 H 2.145574 2.687738 2.506639 4.170646 5.062837 30 H 2.147892 2.817871 2.960339 4.085418 5.158417 31 H 1.089838 2.171858 3.218347 2.739142 4.121893 32 H 1.096880 2.088900 2.901716 2.945345 4.094786 6 7 8 9 10 6 C 0.000000 7 C 1.394304 0.000000 8 C 2.409413 1.389764 0.000000 9 C 2.779526 2.409029 1.392474 0.000000 10 H 3.861034 3.383257 2.139134 1.081677 0.000000 11 H 3.393014 2.148673 1.083722 2.149283 2.459995 12 H 2.152210 1.083864 2.148674 3.392221 4.277484 13 H 1.083745 2.150807 3.391078 3.863272 4.944766 14 H 2.157869 3.400496 3.866063 3.382134 4.279519 15 C 6.260173 6.611035 5.824097 4.432621 4.040659 16 C 7.553279 7.751706 6.807115 5.437079 4.813669 17 C 8.779705 9.069806 8.170393 6.790639 6.195359 18 H 9.674621 9.888908 8.918260 7.557526 6.874661 19 H 8.880067 9.327823 8.557431 7.165061 6.706959 20 H 8.884613 9.148246 8.239626 6.885913 6.279349 21 O 7.783369 7.728555 6.603103 5.323524 4.478636 22 C 7.987475 7.800983 6.615951 5.440991 4.537142 23 C 8.475412 8.469591 7.418248 6.194380 5.450207 24 O 7.799048 8.006561 7.099099 5.777187 5.201375 25 H 8.433766 8.398138 7.388357 6.257472 5.576245 26 H 9.540082 9.544570 8.476702 7.243641 6.468975 27 H 7.162897 6.879101 5.670679 4.575838 3.659522 28 H 8.841380 8.536276 7.278063 6.192675 5.208356 29 H 6.408042 6.963357 6.354288 4.986438 4.783235 30 H 6.392463 6.735550 5.960075 4.608672 4.224752 31 H 5.082479 5.030666 3.984994 2.643802 1.970748 32 H 5.186163 5.396520 4.598484 3.303386 2.998900 11 12 13 14 15 11 H 0.000000 12 H 2.476826 0.000000 13 H 4.287978 2.477479 0.000000 14 H 4.949693 4.297947 2.489778 0.000000 15 C 6.447281 7.681894 7.141183 5.045005 0.000000 16 C 7.268587 8.794265 8.482777 6.476249 1.527705 17 C 8.654030 10.125864 9.661592 7.508248 2.522595 18 H 9.322338 10.928900 10.583481 8.477608 3.464971 19 H 9.147864 10.404020 9.683612 7.389759 2.738153 20 H 8.699242 10.190849 9.768057 7.658903 2.804396 21 O 6.860563 8.707155 8.794247 7.069010 2.463887 22 C 6.755302 8.721665 9.017683 7.481806 3.367902 23 C 7.689112 9.426777 9.437416 7.704461 3.520924 24 O 7.557112 9.028816 8.701346 6.735138 2.414928 25 H 7.636370 9.310415 9.369034 7.767997 4.172641 26 H 8.722457 10.504782 10.498872 8.697177 4.236603 27 H 5.764063 7.761090 8.205709 6.876320 3.476900 28 H 7.279625 9.404312 9.893545 8.467046 4.337333 29 H 7.091719 8.046688 7.180951 4.883894 1.091538 30 H 6.567986 7.791175 7.259704 5.201988 1.093238 31 H 4.429875 6.035446 6.112701 4.628742 2.165579 32 H 5.201587 6.423025 6.108542 4.370560 2.158450 16 17 18 19 20 16 C 0.000000 17 C 1.522300 0.000000 18 H 2.153173 1.090596 0.000000 19 H 2.158053 1.090877 1.775896 0.000000 20 H 2.157491 1.091188 1.771664 1.775261 0.000000 21 O 1.441007 2.391976 2.641358 3.346901 2.634997 22 C 2.329273 3.429635 3.392635 4.283136 3.920646 23 C 2.315502 3.223088 3.025852 3.802438 4.066164 24 O 1.435525 2.427995 2.642376 2.733681 3.369142 25 H 3.211121 4.217458 4.044854 4.663714 5.103499 26 H 2.824434 3.231559 2.672754 3.816873 4.086498 27 H 2.877962 4.218575 4.359037 4.988284 4.668598 28 H 3.204676 4.024031 3.761611 4.976100 4.391386 29 H 2.139948 2.756633 3.727541 2.522456 3.175816 30 H 2.137130 2.689916 3.711479 2.971194 2.524498 31 H 2.856850 4.229700 4.936715 4.752040 4.381092 32 H 2.794180 4.225449 4.883444 4.454620 4.753795 21 22 23 24 25 21 O 0.000000 22 C 1.424463 0.000000 23 C 2.303801 1.521387 0.000000 24 O 2.295431 2.298821 1.422814 0.000000 25 H 3.245777 2.201422 1.090532 2.048016 0.000000 26 H 2.783838 2.178762 1.096702 2.083240 1.783298 27 H 2.085227 1.095789 2.172895 2.773810 2.423312 28 H 2.049586 1.090528 2.202892 3.242968 2.801556 29 H 3.384227 4.188545 3.988824 2.650255 4.540106 30 H 2.756224 3.938123 4.339937 3.346069 5.102083 31 H 2.716577 3.090394 3.879017 3.419072 4.262309 32 H 3.271360 3.291747 3.363899 2.646477 3.447151 26 27 28 29 30 26 H 0.000000 27 H 3.062537 0.000000 28 H 2.433767 1.782267 0.000000 29 H 4.635346 4.330379 5.193131 0.000000 30 H 4.950424 4.091033 4.767027 1.752015 0.000000 31 H 4.838324 2.549446 3.950515 3.057570 2.489256 32 H 4.404906 2.804238 4.346900 2.522510 3.058029 31 32 31 H 0.000000 32 H 1.756311 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.233789 -0.233989 0.031451 2 6 0 -1.063206 -1.024859 0.071359 3 8 0 -1.058569 -2.234316 0.178924 4 6 0 -2.354649 -0.275177 0.009807 5 6 0 -3.517376 -0.961310 0.371572 6 6 0 -4.747987 -0.323049 0.339705 7 6 0 -4.837481 1.006757 -0.069797 8 6 0 -3.689487 1.693666 -0.446241 9 6 0 -2.451437 1.058159 -0.397785 10 1 0 -1.567916 1.601923 -0.703947 11 1 0 -3.755799 2.724306 -0.774630 12 1 0 -5.801057 1.502236 -0.097775 13 1 0 -5.643397 -0.861402 0.627665 14 1 0 -3.428087 -1.996782 0.675677 15 6 0 1.423860 -1.093459 -0.370599 16 6 0 2.782357 -0.406463 -0.242514 17 6 0 3.909163 -1.293175 -0.753831 18 1 0 4.870194 -0.805905 -0.585347 19 1 0 3.901106 -2.251865 -0.233388 20 1 0 3.792294 -1.471148 -1.824046 21 8 0 2.835827 0.832916 -0.975715 22 6 0 2.910875 1.911098 -0.047821 23 6 0 3.535984 1.260367 1.177090 24 8 0 3.006199 -0.059376 1.132316 25 1 0 3.238606 1.719287 2.120603 26 1 0 4.630645 1.244714 1.112061 27 1 0 1.913498 2.304795 0.177999 28 1 0 3.518135 2.702956 -0.487648 29 1 0 1.436253 -1.998772 0.239082 30 1 0 1.302917 -1.416552 -1.407976 31 1 0 0.150482 0.641420 -0.612339 32 1 0 0.368033 0.135600 1.055428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314789 0.2356631 0.2118745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1075.1262128677 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.01D-06 NBF= 528 NBsUse= 528 1.00D-06 EigRej= -1.00D+00 NBFU= 528 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.000397 -0.001950 0.005394 Ang= 0.66 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) = -730.901522641 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003996401 0.000755723 -0.000056647 2 6 -0.005025586 -0.003125840 -0.003311470 3 8 0.002629466 -0.000094709 0.001408689 4 6 -0.000261843 0.001598342 0.001617506 5 6 -0.001322957 0.001534288 0.001750204 6 6 0.000038511 -0.000018893 0.000957488 7 6 0.000584505 -0.000206842 0.000477312 8 6 0.001095640 -0.000190598 -0.001063214 9 6 -0.001705712 0.000345302 0.000900302 10 1 -0.000471028 0.000991855 0.000235201 11 1 0.000251035 -0.000180390 -0.000040712 12 1 0.000047607 -0.000150245 -0.000062514 13 1 0.000019792 0.000135736 -0.000139706 14 1 -0.000505254 0.000287542 0.000059712 15 6 0.000310428 0.000014414 -0.001000338 16 6 0.001609384 -0.001013805 -0.003086587 17 6 0.000453633 -0.000366823 0.000076947 18 1 0.000077335 -0.000224269 0.000042496 19 1 0.000145605 -0.000092659 -0.000078559 20 1 0.000014827 -0.000072331 -0.000149467 21 8 -0.000911680 0.001360585 0.002754547 22 6 0.000433450 -0.000015243 -0.000706232 23 6 -0.000046809 -0.000362125 -0.001064403 24 8 -0.001274111 0.000450476 0.002931529 25 1 0.000184323 -0.000223949 0.000063303 26 1 -0.000171206 0.000000481 0.000119089 27 1 -0.000403313 -0.000022747 0.000188308 28 1 0.000236903 0.000034711 -0.000159644 29 1 -0.000261295 -0.000456511 -0.000673927 30 1 0.000469927 -0.000351742 -0.000417036 31 1 0.000725003 -0.000365145 0.000501781 32 1 -0.000962981 0.000025412 -0.002073959 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025586 RMS 0.001201185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861430 RMS 0.000977387 Search for a local minimum. Step number 3 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.97D-03 DEPred=-5.10D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 8.4853D-01 1.8218D+00 Trust test= 9.74D-01 RLast= 6.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00231 0.00432 0.00462 0.00478 Eigenvalues --- 0.00949 0.01212 0.01537 0.02078 0.02130 Eigenvalues --- 0.02150 0.02174 0.02180 0.02186 0.02200 Eigenvalues --- 0.02217 0.02811 0.03434 0.04104 0.04719 Eigenvalues --- 0.04864 0.05053 0.05155 0.05403 0.05677 Eigenvalues --- 0.05704 0.05754 0.06084 0.07803 0.08669 Eigenvalues --- 0.08990 0.09334 0.10366 0.10997 0.11100 Eigenvalues --- 0.11920 0.12471 0.12873 0.14771 0.15800 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.19355 0.19496 0.21982 Eigenvalues --- 0.22000 0.22015 0.22154 0.23263 0.24312 Eigenvalues --- 0.24999 0.25259 0.27322 0.28369 0.28698 Eigenvalues --- 0.29870 0.30161 0.30973 0.33694 0.34146 Eigenvalues --- 0.34236 0.34392 0.34440 0.34477 0.34525 Eigenvalues --- 0.34560 0.34586 0.34649 0.34692 0.35231 Eigenvalues --- 0.35268 0.35353 0.35547 0.35597 0.35650 Eigenvalues --- 0.37325 0.41033 0.41974 0.42124 0.42433 Eigenvalues --- 0.45770 0.46217 0.46934 0.47582 0.58476 RFO step: Lambda=-1.40415334D-03 EMin= 2.22088861D-03 Quartic linear search produced a step of -0.07746. Iteration 1 RMS(Cart)= 0.14902348 RMS(Int)= 0.00601302 Iteration 2 RMS(Cart)= 0.01166604 RMS(Int)= 0.00015327 Iteration 3 RMS(Cart)= 0.00006978 RMS(Int)= 0.00015070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87168 0.00264 0.00305 0.00370 0.00675 2.87842 R2 2.87624 0.00187 0.00112 0.00363 0.00475 2.88099 R3 2.05950 -0.00079 0.00032 -0.00261 -0.00229 2.05721 R4 2.07280 0.00055 -0.00067 0.00260 0.00193 2.07473 R5 2.29458 0.00282 0.00230 -0.00007 0.00223 2.29682 R6 2.82426 0.00586 0.00373 0.01261 0.01634 2.84060 R7 2.64128 0.00284 0.00065 0.00466 0.00531 2.64660 R8 2.64108 0.00099 -0.00035 0.00264 0.00229 2.64337 R9 2.62039 -0.00042 -0.00032 -0.00014 -0.00047 2.61992 R10 2.04637 -0.00048 -0.00018 -0.00089 -0.00107 2.04530 R11 2.63485 -0.00089 0.00021 -0.00221 -0.00200 2.63286 R12 2.04798 -0.00008 0.00003 -0.00023 -0.00020 2.04778 R13 2.62627 0.00032 -0.00004 0.00046 0.00043 2.62670 R14 2.04821 -0.00014 -0.00005 -0.00026 -0.00031 2.04790 R15 2.63140 -0.00127 -0.00019 -0.00217 -0.00237 2.62903 R16 2.04794 -0.00024 -0.00000 -0.00058 -0.00058 2.04736 R17 2.04407 -0.00047 0.00035 -0.00179 -0.00144 2.04263 R18 2.88694 -0.00084 -0.00098 -0.00084 -0.00182 2.88513 R19 2.06271 -0.00054 0.00001 -0.00143 -0.00142 2.06129 R20 2.06592 -0.00002 0.00008 -0.00020 -0.00012 2.06580 R21 2.87673 0.00101 0.00018 0.00274 0.00292 2.87965 R22 2.72311 -0.00034 0.00038 -0.00109 -0.00075 2.72236 R23 2.71275 -0.00116 0.00046 -0.00414 -0.00372 2.70903 R24 2.06093 -0.00002 -0.00008 0.00009 0.00001 2.06094 R25 2.06146 0.00009 0.00004 0.00018 0.00022 2.06168 R26 2.06205 0.00001 0.00004 -0.00005 -0.00001 2.06204 R27 2.69185 0.00008 -0.00035 0.00155 0.00121 2.69306 R28 2.87500 -0.00016 0.00004 -0.00029 -0.00019 2.87481 R29 2.07074 0.00029 0.00009 0.00061 0.00070 2.07144 R30 2.06080 -0.00001 0.00003 -0.00005 -0.00002 2.06078 R31 2.68873 0.00062 -0.00036 0.00124 0.00089 2.68962 R32 2.06081 -0.00022 0.00006 -0.00065 -0.00059 2.06021 R33 2.07247 -0.00016 0.00010 -0.00058 -0.00048 2.07199 A1 1.96102 0.00223 0.00062 0.01003 0.01059 1.97161 A2 1.94799 -0.00143 -0.00028 -0.01021 -0.01044 1.93755 A3 1.82895 0.00100 -0.00129 0.02015 0.01882 1.84778 A4 1.93618 -0.00053 -0.00095 -0.00583 -0.00679 1.92939 A5 1.91896 -0.00128 0.00077 -0.00444 -0.00387 1.91508 A6 1.86519 -0.00004 0.00121 -0.00932 -0.00810 1.85709 A7 2.11467 -0.00277 -0.00270 -0.00735 -0.00895 2.10572 A8 2.06619 0.00573 0.00096 0.01739 0.01945 2.08564 A9 2.10202 -0.00299 -0.00213 -0.00949 -0.01052 2.09150 A10 2.05097 0.00035 0.00134 -0.00135 0.00001 2.05098 A11 2.15364 0.00158 -0.00106 0.00738 0.00634 2.15999 A12 2.07853 -0.00193 -0.00031 -0.00604 -0.00634 2.07220 A13 2.10176 0.00127 0.00009 0.00551 0.00559 2.10736 A14 2.06405 -0.00029 -0.00020 -0.00061 -0.00080 2.06325 A15 2.11737 -0.00097 0.00009 -0.00489 -0.00480 2.11257 A16 2.09753 -0.00065 0.00005 -0.00293 -0.00289 2.09464 A17 2.09265 0.00036 -0.00015 0.00188 0.00173 2.09438 A18 2.09299 0.00029 0.00010 0.00107 0.00118 2.09417 A19 2.09201 0.00018 -0.00019 0.00023 0.00004 2.09205 A20 2.09513 -0.00006 0.00012 0.00004 0.00016 2.09529 A21 2.09604 -0.00012 0.00007 -0.00026 -0.00019 2.09584 A22 2.09373 0.00084 0.00012 0.00252 0.00264 2.09638 A23 2.09623 -0.00022 0.00027 -0.00069 -0.00042 2.09581 A24 2.09322 -0.00062 -0.00040 -0.00182 -0.00222 2.09100 A25 2.10264 0.00030 0.00024 0.00082 0.00105 2.10369 A26 2.10084 0.00072 -0.00005 0.00443 0.00437 2.10521 A27 2.07939 -0.00101 -0.00016 -0.00504 -0.00521 2.07418 A28 2.00337 -0.00115 0.00076 -0.00619 -0.00543 1.99795 A29 1.90676 0.00072 -0.00087 0.00689 0.00600 1.91276 A30 1.90820 0.00082 0.00051 0.00498 0.00547 1.91367 A31 1.89235 0.00002 0.00003 -0.00237 -0.00233 1.89002 A32 1.88687 -0.00011 -0.00025 -0.00303 -0.00327 1.88359 A33 1.86100 -0.00026 -0.00024 -0.00002 -0.00029 1.86071 A34 1.94778 0.00061 0.00059 0.00243 0.00301 1.95079 A35 1.95747 -0.00109 -0.00019 -0.00908 -0.00925 1.94821 A36 1.90465 -0.00080 -0.00020 -0.00728 -0.00749 1.89716 A37 1.87823 0.00060 0.00002 0.00755 0.00759 1.88582 A38 1.92527 0.00036 0.00001 0.00604 0.00608 1.93135 A39 1.84789 0.00033 -0.00026 0.00060 0.00016 1.84804 A40 1.91784 0.00026 -0.00003 0.00133 0.00130 1.91914 A41 1.92430 0.00016 -0.00009 0.00130 0.00121 1.92551 A42 1.92320 0.00007 0.00000 0.00034 0.00034 1.92354 A43 1.90229 -0.00020 0.00015 -0.00133 -0.00118 1.90111 A44 1.89523 -0.00022 0.00016 -0.00199 -0.00183 1.89339 A45 1.90053 -0.00008 -0.00019 0.00028 0.00009 1.90062 A46 1.89812 0.00002 -0.00030 0.00260 0.00205 1.90017 A47 1.79503 -0.00012 -0.00029 0.00162 0.00124 1.79627 A48 1.93717 -0.00013 0.00020 -0.00215 -0.00193 1.93523 A49 1.89254 0.00016 0.00010 0.00059 0.00073 1.89327 A50 1.94092 0.00009 0.00000 0.00079 0.00081 1.94174 A51 1.98942 0.00001 -0.00015 -0.00056 -0.00068 1.98873 A52 1.90612 -0.00001 0.00013 -0.00031 -0.00019 1.90593 A53 1.79098 -0.00018 0.00020 -0.00200 -0.00188 1.78910 A54 1.98728 -0.00012 -0.00015 0.00037 0.00026 1.98754 A55 1.94817 0.00025 -0.00023 0.00147 0.00124 1.94941 A56 1.89233 -0.00003 0.00022 -0.00146 -0.00121 1.89113 A57 1.93537 0.00009 0.00018 0.00069 0.00089 1.93626 A58 1.90656 -0.00002 -0.00017 0.00072 0.00053 1.90710 A59 1.88859 -0.00020 0.00040 -0.00458 -0.00443 1.88416 D1 0.36629 0.00009 0.01766 -0.15284 -0.13508 0.23121 D2 -2.80203 -0.00096 -0.00653 -0.12927 -0.13574 -2.93777 D3 2.55399 0.00000 0.01665 -0.16083 -0.14414 2.40986 D4 -0.61432 -0.00105 -0.00754 -0.13726 -0.14480 -0.75912 D5 -1.71677 -0.00017 0.01721 -0.16535 -0.14822 -1.86500 D6 1.39809 -0.00122 -0.00698 -0.14178 -0.14889 1.24921 D7 -3.00082 -0.00089 0.00022 -0.02406 -0.02384 -3.02466 D8 -0.87146 -0.00112 0.00012 -0.02623 -0.02613 -0.89759 D9 1.15907 -0.00057 -0.00038 -0.01957 -0.01993 1.13914 D10 1.08823 -0.00029 0.00087 -0.01366 -0.01277 1.07545 D11 -3.06560 -0.00053 0.00076 -0.01583 -0.01506 -3.08066 D12 -1.03507 0.00003 0.00027 -0.00917 -0.00886 -1.04393 D13 -0.97112 0.00089 -0.00052 0.00421 0.00367 -0.96746 D14 1.15823 0.00066 -0.00062 0.00203 0.00138 1.15961 D15 -3.09442 0.00121 -0.00111 0.00870 0.00758 -3.08684 D16 -2.87484 0.00012 0.02213 -0.14116 -0.11905 -2.99389 D17 0.27613 0.00004 0.01899 -0.14005 -0.12109 0.15504 D18 0.24023 -0.00092 -0.00199 -0.11773 -0.11969 0.12054 D19 -2.89199 -0.00100 -0.00513 -0.11662 -0.12173 -3.01372 D20 3.13885 0.00008 -0.00266 0.00683 0.00420 -3.14014 D21 -0.00163 -0.00001 -0.00103 0.00050 -0.00051 -0.00214 D22 -0.01170 0.00018 0.00036 0.00584 0.00620 -0.00550 D23 3.13101 0.00008 0.00199 -0.00048 0.00149 3.13249 D24 3.12922 0.00009 0.00450 -0.00352 0.00102 3.13024 D25 0.01507 -0.00025 0.00190 -0.01247 -0.01057 0.00450 D26 -0.00286 -0.00000 0.00133 -0.00241 -0.00107 -0.00393 D27 -3.11701 -0.00034 -0.00127 -0.01137 -0.01266 -3.12967 D28 0.01345 -0.00015 -0.00116 -0.00350 -0.00465 0.00879 D29 -3.13519 -0.00002 -0.00032 0.00013 -0.00019 -3.13538 D30 -3.12929 -0.00006 -0.00284 0.00303 0.00019 -3.12910 D31 0.00526 0.00007 -0.00200 0.00665 0.00465 0.00991 D32 -0.00053 -0.00004 0.00027 -0.00234 -0.00208 -0.00260 D33 3.13718 0.00005 0.00068 0.00068 0.00135 3.13853 D34 -3.13508 -0.00018 -0.00058 -0.00596 -0.00654 3.14157 D35 0.00263 -0.00008 -0.00016 -0.00295 -0.00311 -0.00048 D36 -0.01396 0.00021 0.00142 0.00577 0.00719 -0.00677 D37 3.13092 0.00010 0.00091 0.00220 0.00311 3.13403 D38 3.13152 0.00012 0.00101 0.00275 0.00376 3.13528 D39 -0.00679 0.00001 0.00050 -0.00082 -0.00032 -0.00710 D40 0.01568 -0.00020 -0.00223 -0.00339 -0.00560 0.01007 D41 3.13017 0.00016 0.00034 0.00560 0.00593 3.13609 D42 -3.12920 -0.00008 -0.00172 0.00018 -0.00153 -3.13073 D43 -0.01471 0.00028 0.00084 0.00917 0.01000 -0.00471 D44 -3.07179 -0.00006 -0.00050 0.00014 -0.00036 -3.07215 D45 -0.96277 0.00038 -0.00020 0.00521 0.00502 -0.95774 D46 1.07911 -0.00036 -0.00076 -0.00408 -0.00486 1.07425 D47 1.07424 -0.00021 0.00009 -0.00274 -0.00265 1.07159 D48 -3.09992 0.00022 0.00039 0.00232 0.00273 -3.09719 D49 -1.05804 -0.00052 -0.00017 -0.00697 -0.00716 -1.06520 D50 -0.93692 0.00014 0.00049 0.00010 0.00059 -0.93633 D51 1.17211 0.00058 0.00079 0.00516 0.00597 1.17808 D52 -3.06921 -0.00017 0.00023 -0.00413 -0.00391 -3.07312 D53 -3.07254 -0.00010 0.00012 -0.00089 -0.00077 -3.07331 D54 -0.97541 -0.00008 0.00024 -0.00088 -0.00064 -0.97605 D55 1.12295 -0.00003 -0.00006 0.00052 0.00046 1.12342 D56 1.05600 0.00047 -0.00003 0.00375 0.00368 1.05968 D57 -3.13006 0.00048 0.00008 0.00377 0.00381 -3.12625 D58 -1.03170 0.00054 -0.00021 0.00516 0.00491 -1.02678 D59 -0.95216 -0.00045 0.00026 -0.00433 -0.00403 -0.95619 D60 1.14497 -0.00044 0.00038 -0.00431 -0.00390 1.14107 D61 -3.03986 -0.00038 0.00009 -0.00292 -0.00280 -3.04265 D62 1.94503 -0.00028 -0.00512 0.03242 0.02733 1.97236 D63 -2.18943 0.00020 -0.00449 0.03486 0.03037 -2.15906 D64 -0.13057 0.00108 -0.00461 0.04586 0.04128 -0.08929 D65 -2.37828 0.00043 0.00461 -0.02930 -0.02468 -2.40296 D66 1.75912 -0.00003 0.00400 -0.03144 -0.02741 1.73171 D67 -0.26809 -0.00110 0.00413 -0.04367 -0.03952 -0.30761 D68 0.44377 -0.00059 0.00322 -0.03009 -0.02687 0.41689 D69 -1.63328 -0.00056 0.00329 -0.03091 -0.02761 -1.66089 D70 2.55617 -0.00056 0.00295 -0.02961 -0.02667 2.52950 D71 -0.58967 0.00001 -0.00072 0.00323 0.00253 -0.58714 D72 -2.63073 0.00021 -0.00103 0.00602 0.00499 -2.62573 D73 1.48377 0.00013 -0.00050 0.00358 0.00308 1.48685 D74 1.48476 -0.00017 -0.00065 0.00200 0.00135 1.48612 D75 -0.55630 0.00003 -0.00097 0.00479 0.00382 -0.55248 D76 -2.72499 -0.00005 -0.00043 0.00235 0.00190 -2.72308 D77 -2.63449 -0.00011 -0.00059 0.00180 0.00123 -2.63326 D78 1.60764 0.00009 -0.00091 0.00459 0.00369 1.61133 D79 -0.56105 0.00001 -0.00037 0.00215 0.00178 -0.55928 D80 0.52964 0.00074 -0.00214 0.02522 0.02305 0.55269 D81 2.63737 0.00050 -0.00210 0.02394 0.02181 2.65918 D82 -1.55276 0.00051 -0.00206 0.02431 0.02224 -1.53051 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.743544 0.001800 NO RMS Displacement 0.152899 0.001200 NO Predicted change in Energy=-8.750326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161028 0.185223 -0.027800 2 6 0 0.215868 0.416235 1.476777 3 8 0 1.121195 -0.047269 2.142208 4 6 0 -0.842782 1.255572 2.135812 5 6 0 -0.656209 1.592218 3.482406 6 6 0 -1.591516 2.362136 4.156602 7 6 0 -2.737861 2.801419 3.497767 8 6 0 -2.939662 2.468753 2.163346 9 6 0 -1.995621 1.705552 1.483779 10 1 0 -2.175815 1.454458 0.447990 11 1 0 -3.833212 2.802573 1.649610 12 1 0 -3.470732 3.400875 4.024986 13 1 0 -1.432196 2.620352 5.196898 14 1 0 0.234462 1.232493 3.981135 15 6 0 1.121589 -0.901196 -0.498197 16 6 0 1.213369 -1.050963 -2.014801 17 6 0 2.112901 -2.214232 -2.414490 18 1 0 2.212907 -2.251642 -3.499851 19 1 0 3.103099 -2.097035 -1.971731 20 1 0 1.682918 -3.157551 -2.073984 21 8 0 -0.082541 -1.265041 -2.606528 22 6 0 -0.418457 -0.132027 -3.402997 23 6 0 0.940927 0.462182 -3.739597 24 8 0 1.699751 0.178228 -2.569425 25 1 0 0.926418 1.542482 -3.885587 26 1 0 1.385395 -0.016035 -4.620483 27 1 0 -1.032273 0.576653 -2.835050 28 1 0 -0.979214 -0.475210 -4.273057 29 1 0 2.121561 -0.697046 -0.113231 30 1 0 0.817634 -1.865569 -0.082717 31 1 0 -0.854373 -0.036028 -0.352019 32 1 0 0.431694 1.144167 -0.488840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523196 0.000000 3 O 2.384305 1.215422 0.000000 4 C 2.614288 1.503182 2.356830 0.000000 5 C 3.868987 2.483143 2.764636 1.400519 0.000000 6 C 5.031856 3.772881 4.149918 2.422535 1.386403 7 C 5.260956 4.300932 4.984464 2.799265 2.407421 8 C 4.430565 3.826432 4.777173 2.422699 2.778919 9 C 3.040955 2.559897 3.635994 1.398809 2.408605 10 H 2.701512 2.802937 3.999479 2.159925 3.396448 11 H 5.061440 4.703140 5.736759 3.401804 3.862311 12 H 6.321011 5.384465 6.043207 3.882965 3.389273 13 H 5.980442 4.627477 4.792405 3.402981 2.144458 14 H 4.144120 2.634090 2.409511 2.136868 1.082325 15 C 1.524552 2.540960 2.775055 3.930447 5.022238 16 C 2.565882 3.916477 4.277455 5.174501 6.379734 17 C 3.906850 5.065574 5.142246 6.440563 7.545224 18 H 4.712075 5.989370 6.154991 7.307427 8.471068 19 H 4.200399 5.152168 5.005395 6.609226 7.582255 20 H 4.204421 5.247102 5.269313 6.601303 7.674978 21 O 2.968573 4.425959 5.048013 5.424135 6.750417 22 C 3.439244 4.951278 5.755607 5.725722 7.101994 23 C 3.802944 5.266724 5.906578 6.191246 7.482323 24 O 2.971124 4.316284 4.752374 5.455677 6.646395 25 H 4.160588 5.525239 6.236951 6.282487 7.536213 26 H 4.757343 6.223441 6.767921 7.226983 8.509490 27 H 3.075359 4.491708 5.458920 5.020589 6.409606 28 H 4.445057 5.939990 6.763910 6.639866 8.032795 29 H 2.151601 2.720144 2.551459 4.202171 5.087763 30 H 2.154042 2.828564 2.889404 4.173773 5.180599 31 H 1.088628 2.166669 3.181850 2.803154 4.170524 32 H 1.097902 2.107158 2.969401 2.919846 4.141868 6 7 8 9 10 6 C 0.000000 7 C 1.393248 0.000000 8 C 2.408720 1.389989 0.000000 9 C 2.781795 2.409978 1.391223 0.000000 10 H 3.862523 3.381026 2.134175 1.080915 0.000000 11 H 3.391783 2.148366 1.083416 2.146554 2.451177 12 H 2.151221 1.083701 2.148625 3.392316 4.273202 13 H 1.083639 2.150486 3.390851 3.865431 4.946150 14 H 2.154315 3.395567 3.861057 3.381396 4.282734 15 C 6.299002 6.676259 5.910510 4.521102 4.161400 16 C 7.589653 7.800094 6.862433 5.489632 4.881500 17 C 8.822986 9.145568 8.271355 6.887754 6.328203 18 H 9.715031 9.950386 8.994603 7.629394 6.970043 19 H 8.915160 9.382274 8.629035 7.238589 6.806988 20 H 8.944778 9.278848 8.424874 7.059681 6.520797 21 O 7.821338 7.800592 6.697466 5.405082 4.594295 22 C 8.046393 7.848903 6.641137 5.453872 4.520546 23 C 8.507235 8.448962 7.343708 6.119881 5.313622 24 O 7.800085 7.961429 7.012117 5.693589 5.074797 25 H 8.466914 8.338212 7.238380 6.115145 5.330243 26 H 9.568432 9.531278 8.420251 7.187290 6.366630 27 H 7.237672 6.925546 5.674693 4.566699 3.585608 28 H 8.915413 8.614804 7.344219 6.239388 5.238679 29 H 6.432495 6.992320 6.389136 5.027335 4.838530 30 H 6.453628 6.873295 6.160229 4.808453 4.501663 31 H 5.159674 5.139989 4.116968 2.775915 2.146572 32 H 5.211233 5.355894 4.489395 3.177772 2.788016 11 12 13 14 15 11 H 0.000000 12 H 2.476241 0.000000 13 H 4.287345 2.477543 0.000000 14 H 4.944403 4.293281 2.486359 0.000000 15 C 6.548361 7.749607 7.166395 5.040242 0.000000 16 C 7.331141 8.845264 8.513881 6.490276 1.526742 17 C 8.777328 10.206528 9.688866 7.504163 2.525656 18 H 9.413691 10.994447 10.613978 8.486377 3.467651 19 H 9.232154 10.459583 9.706280 7.399422 2.743668 20 H 8.933975 10.332981 9.795602 7.618069 2.808796 21 O 6.980524 8.787923 8.821071 7.052338 2.455070 22 C 6.767663 8.773409 9.086333 7.537481 3.376570 23 C 7.570561 9.401458 9.494754 7.791160 3.521096 24 O 7.436472 8.978063 8.722891 6.794732 2.406120 25 H 7.408125 9.239357 9.445443 7.903178 4.181396 26 H 8.630902 10.488154 10.548474 8.767628 4.224493 27 H 5.736912 7.809124 8.297520 6.963844 3.504860 28 H 7.346234 9.491534 9.973351 8.515923 4.341015 29 H 7.128411 8.074127 7.199429 4.903886 1.090788 30 H 6.813433 7.937175 7.284199 5.143245 1.093173 31 H 4.575768 6.149456 6.179055 4.644452 2.162015 32 H 5.051010 6.379364 6.162858 4.475196 2.158600 16 17 18 19 20 16 C 0.000000 17 C 1.523844 0.000000 18 H 2.155476 1.090601 0.000000 19 H 2.160370 1.090992 1.775245 0.000000 20 H 2.159096 1.091183 1.770496 1.775406 0.000000 21 O 1.440609 2.399543 2.653392 3.353130 2.642355 22 C 2.331177 3.423521 3.380269 4.279151 3.916101 23 C 2.310574 3.208211 3.006700 3.788130 4.053059 24 O 1.433556 2.432809 2.652034 2.739242 3.372413 25 H 3.210629 4.205326 4.024826 4.652620 5.093576 26 H 2.808958 3.198083 2.634109 3.781131 4.054910 27 H 2.892205 4.225875 4.355732 4.999522 4.679290 28 H 3.199786 4.004952 3.734059 4.959002 4.372393 29 H 2.136829 2.756396 3.727507 2.525354 3.176641 30 H 2.133809 2.690064 3.711151 2.974105 2.526476 31 H 2.840862 4.219368 4.921991 4.746873 4.375719 32 H 2.785349 4.220595 4.875492 4.454297 4.752159 21 22 23 24 25 21 O 0.000000 22 C 1.425104 0.000000 23 C 2.305349 1.521286 0.000000 24 O 2.293680 2.297369 1.423287 0.000000 25 H 3.245948 2.201265 1.090217 2.047319 0.000000 26 H 2.787628 2.179360 1.096450 2.084081 1.783173 27 H 2.084718 1.096157 2.173666 2.773671 2.423412 28 H 2.050652 1.090517 2.202323 3.241327 2.802259 29 H 3.375976 4.194460 3.986005 2.641386 4.546925 30 H 2.746010 3.944281 4.336635 3.337508 5.107688 31 H 2.681232 3.083456 3.866135 3.389151 4.260166 32 H 3.248588 3.292983 3.360334 2.621038 3.455619 26 27 28 29 30 26 H 0.000000 27 H 3.063358 0.000000 28 H 2.433706 1.782440 0.000000 29 H 4.617470 4.356291 5.193089 0.000000 30 H 4.932996 4.118488 4.766625 1.751172 0.000000 31 H 4.820450 2.563683 3.947531 3.057801 2.493061 32 H 4.396144 2.823114 4.351246 2.527211 3.061437 31 32 31 H 0.000000 32 H 1.750871 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.249632 -0.246109 -0.019775 2 6 0 -1.063141 -1.016128 0.042074 3 8 0 -1.066861 -2.226881 0.148441 4 6 0 -2.364462 -0.264571 0.006245 5 6 0 -3.537671 -0.990526 0.247124 6 6 0 -4.774692 -0.364787 0.228556 7 6 0 -4.861782 0.999126 -0.042173 8 6 0 -3.706236 1.730721 -0.290269 9 6 0 -2.464055 1.104936 -0.260583 10 1 0 -1.579295 1.692440 -0.461618 11 1 0 -3.770487 2.790067 -0.508097 12 1 0 -5.828647 1.488284 -0.059648 13 1 0 -5.674295 -0.937030 0.422272 14 1 0 -3.451695 -2.051278 0.444201 15 6 0 1.456644 -1.146392 -0.258248 16 6 0 2.804349 -0.434907 -0.166485 17 6 0 3.960049 -1.366891 -0.509802 18 1 0 4.909851 -0.849951 -0.368171 19 1 0 3.938453 -2.249388 0.131286 20 1 0 3.891233 -1.684931 -1.551338 21 8 0 2.867302 0.699329 -1.052430 22 6 0 2.932960 1.890301 -0.272560 23 6 0 3.506865 1.400601 1.048476 24 8 0 2.956325 0.092662 1.157773 25 1 0 3.184285 1.982137 1.912381 26 1 0 4.602464 1.363945 1.025638 27 1 0 1.935309 2.323480 -0.136148 28 1 0 3.568029 2.608840 -0.791807 29 1 0 1.451377 -1.964097 0.463660 30 1 0 1.384279 -1.603432 -1.248655 31 1 0 0.205625 0.540799 -0.770741 32 1 0 0.348624 0.256981 0.951045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358623 0.2349765 0.2094109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.6806709463 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.49D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 7.11D-07 NBFU= 527 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999777 0.021059 0.001498 -0.000709 Ang= 2.42 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) = -730.902533044 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003217119 0.002960949 0.000465222 2 6 -0.001908113 -0.001839899 -0.001458460 3 8 0.000937525 -0.000329336 0.000635317 4 6 -0.000018997 0.000632525 0.000930124 5 6 -0.000170867 0.000031617 0.000148101 6 6 0.000004564 -0.000139168 -0.000090238 7 6 -0.000005298 0.000205917 0.000170027 8 6 0.000342878 0.000036643 -0.000414858 9 6 0.000402219 -0.000543210 0.000440362 10 1 0.000410890 -0.000125613 -0.000988455 11 1 0.000061006 0.000058964 -0.000094905 12 1 -0.000123326 -0.000081162 -0.000069531 13 1 0.000074950 -0.000137051 -0.000062056 14 1 0.000045233 0.000215451 -0.000130611 15 6 -0.000533899 -0.000519093 0.000789022 16 6 0.000805611 0.000350654 -0.001176763 17 6 -0.000140931 0.000215475 -0.000157975 18 1 0.000083816 -0.000140316 -0.000068106 19 1 -0.000017805 0.000056231 0.000008447 20 1 -0.000056138 0.000055230 -0.000065140 21 8 -0.000789974 0.000642998 0.001345785 22 6 0.000331986 -0.000318161 -0.000570849 23 6 0.000165863 -0.000096592 -0.000615021 24 8 -0.000628997 0.000226778 0.001040997 25 1 0.000210647 -0.000103937 -0.000026854 26 1 -0.000160654 -0.000054190 -0.000005910 27 1 -0.000188687 -0.000205800 0.000112426 28 1 0.000132892 0.000086087 -0.000226844 29 1 0.000107623 -0.000275529 -0.000043258 30 1 0.000414652 0.000212199 0.000201198 31 1 -0.002081490 -0.000565847 0.000636546 32 1 -0.000924299 -0.000512815 -0.000657741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217119 RMS 0.000718383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312239 RMS 0.000568214 Search for a local minimum. Step number 4 out of a maximum of 184 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 3 4 DE= -1.01D-03 DEPred=-8.75D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.4270D+00 1.3283D+00 Trust test= 1.15D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00138 0.00233 0.00432 0.00460 0.00478 Eigenvalues --- 0.00930 0.01092 0.01533 0.02076 0.02122 Eigenvalues --- 0.02150 0.02165 0.02180 0.02186 0.02201 Eigenvalues --- 0.02220 0.02792 0.03460 0.03809 0.04721 Eigenvalues --- 0.04868 0.05064 0.05133 0.05280 0.05672 Eigenvalues --- 0.05692 0.05746 0.06077 0.07807 0.08615 Eigenvalues --- 0.08962 0.09481 0.10363 0.11000 0.11102 Eigenvalues --- 0.11932 0.12439 0.12577 0.14768 0.15800 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16075 0.19395 0.19686 0.21904 Eigenvalues --- 0.22002 0.22042 0.22135 0.23219 0.24406 Eigenvalues --- 0.24986 0.26431 0.27381 0.28399 0.29719 Eigenvalues --- 0.29903 0.30188 0.33444 0.33723 0.34143 Eigenvalues --- 0.34240 0.34438 0.34459 0.34525 0.34558 Eigenvalues --- 0.34583 0.34649 0.34691 0.35180 0.35265 Eigenvalues --- 0.35338 0.35435 0.35554 0.35645 0.37289 Eigenvalues --- 0.39913 0.40986 0.41980 0.42175 0.45719 Eigenvalues --- 0.45967 0.46313 0.47578 0.51194 0.57926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.15987305D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.22481889 RMS(Int)= 0.03041454 Iteration 2 RMS(Cart)= 0.12825816 RMS(Int)= 0.00445813 Iteration 3 RMS(Cart)= 0.00775952 RMS(Int)= 0.00032438 Iteration 4 RMS(Cart)= 0.00002521 RMS(Int)= 0.00032415 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87842 -0.00128 0.01349 -0.01834 -0.00485 2.87357 R2 2.88099 -0.00043 0.00950 -0.00725 0.00225 2.88324 R3 2.05721 0.00187 -0.00457 0.01052 0.00595 2.06316 R4 2.07473 -0.00040 0.00386 -0.00400 -0.00013 2.07460 R5 2.29682 0.00117 0.00447 -0.00623 -0.00176 2.29506 R6 2.84060 -0.00070 0.03268 -0.02716 0.00552 2.84612 R7 2.64660 -0.00030 0.01063 -0.00710 0.00353 2.65013 R8 2.64337 -0.00096 0.00457 -0.00578 -0.00118 2.64218 R9 2.61992 -0.00008 -0.00094 0.00024 -0.00072 2.61920 R10 2.04530 -0.00009 -0.00214 0.00073 -0.00142 2.04388 R11 2.63286 0.00036 -0.00399 0.00331 -0.00071 2.63214 R12 2.04778 -0.00008 -0.00040 -0.00041 -0.00081 2.04697 R13 2.62670 0.00027 0.00085 0.00063 0.00148 2.62818 R14 2.04790 0.00000 -0.00062 0.00017 -0.00045 2.04745 R15 2.62903 -0.00047 -0.00473 0.00031 -0.00440 2.62463 R16 2.04736 0.00001 -0.00116 0.00042 -0.00074 2.04662 R17 2.04263 0.00091 -0.00288 0.00543 0.00255 2.04518 R18 2.88513 0.00032 -0.00364 0.00405 0.00041 2.88553 R19 2.06129 0.00003 -0.00283 0.00157 -0.00126 2.06003 R20 2.06580 -0.00023 -0.00024 -0.00084 -0.00108 2.06471 R21 2.87965 -0.00015 0.00584 -0.00434 0.00150 2.88115 R22 2.72236 0.00014 -0.00151 0.00093 -0.00101 2.72135 R23 2.70903 -0.00033 -0.00744 0.00123 -0.00663 2.70240 R24 2.06094 0.00008 0.00002 0.00012 0.00014 2.06108 R25 2.06168 -0.00001 0.00043 -0.00028 0.00015 2.06183 R26 2.06204 -0.00005 -0.00002 -0.00021 -0.00022 2.06181 R27 2.69306 -0.00004 0.00242 0.00010 0.00268 2.69573 R28 2.87481 0.00003 -0.00038 0.00076 0.00090 2.87571 R29 2.07144 0.00003 0.00139 -0.00063 0.00076 2.07220 R30 2.06078 0.00009 -0.00004 0.00018 0.00014 2.06091 R31 2.68962 0.00037 0.00179 0.00032 0.00225 2.69188 R32 2.06021 -0.00010 -0.00119 0.00006 -0.00112 2.05909 R33 2.07199 -0.00004 -0.00096 0.00003 -0.00092 2.07106 A1 1.97161 0.00037 0.02118 -0.00640 0.01427 1.98588 A2 1.93755 -0.00140 -0.02087 -0.01538 -0.03600 1.90155 A3 1.84778 0.00087 0.03764 -0.00239 0.03487 1.88264 A4 1.92939 0.00055 -0.01358 0.00653 -0.00712 1.92227 A5 1.91508 -0.00029 -0.00775 0.01231 0.00348 1.91856 A6 1.85709 -0.00011 -0.01621 0.00619 -0.00968 1.84741 A7 2.10572 0.00169 -0.01789 0.02018 0.00228 2.10801 A8 2.08564 -0.00331 0.03890 -0.04220 -0.00330 2.08234 A9 2.09150 0.00162 -0.02103 0.02215 0.00111 2.09261 A10 2.05098 0.00248 0.00002 0.01654 0.01649 2.06747 A11 2.15999 -0.00324 0.01268 -0.02934 -0.01672 2.14326 A12 2.07220 0.00076 -0.01267 0.01289 0.00021 2.07241 A13 2.10736 -0.00054 0.01119 -0.01091 0.00026 2.10762 A14 2.06325 0.00024 -0.00161 0.00401 0.00240 2.06565 A15 2.11257 0.00030 -0.00959 0.00692 -0.00268 2.10990 A16 2.09464 0.00001 -0.00577 0.00377 -0.00207 2.09257 A17 2.09438 -0.00014 0.00345 -0.00363 -0.00017 2.09421 A18 2.09417 0.00013 0.00236 -0.00014 0.00222 2.09639 A19 2.09205 -0.00004 0.00008 0.00118 0.00121 2.09326 A20 2.09529 0.00015 0.00032 0.00037 0.00070 2.09599 A21 2.09584 -0.00011 -0.00038 -0.00155 -0.00192 2.09393 A22 2.09638 -0.00018 0.00529 -0.00441 0.00088 2.09726 A23 2.09581 0.00016 -0.00084 0.00196 0.00110 2.09691 A24 2.09100 0.00001 -0.00443 0.00245 -0.00199 2.08901 A25 2.10369 -0.00001 0.00210 -0.00248 -0.00049 2.10320 A26 2.10521 -0.00045 0.00875 -0.00842 0.00014 2.10535 A27 2.07418 0.00046 -0.01042 0.01098 0.00038 2.07455 A28 1.99795 -0.00097 -0.01085 -0.00180 -0.01262 1.98532 A29 1.91276 0.00043 0.01200 -0.00175 0.01018 1.92294 A30 1.91367 0.00029 0.01094 -0.00281 0.00806 1.92173 A31 1.89002 0.00021 -0.00467 0.00260 -0.00201 1.88801 A32 1.88359 0.00039 -0.00654 0.00704 0.00054 1.88414 A33 1.86071 -0.00032 -0.00059 -0.00326 -0.00396 1.85676 A34 1.95079 -0.00006 0.00603 -0.00452 0.00125 1.95205 A35 1.94821 -0.00015 -0.01851 0.00795 -0.01027 1.93794 A36 1.89716 0.00017 -0.01497 0.01068 -0.00411 1.89305 A37 1.88582 0.00008 0.01518 -0.00790 0.00752 1.89334 A38 1.93135 -0.00006 0.01216 -0.00595 0.00655 1.93790 A39 1.84804 0.00003 0.00031 -0.00020 -0.00103 1.84701 A40 1.91914 0.00025 0.00260 0.00059 0.00319 1.92233 A41 1.92551 -0.00010 0.00241 -0.00190 0.00051 1.92602 A42 1.92354 -0.00009 0.00069 -0.00118 -0.00049 1.92305 A43 1.90111 -0.00005 -0.00236 0.00098 -0.00139 1.89972 A44 1.89339 -0.00009 -0.00366 0.00098 -0.00268 1.89072 A45 1.90062 0.00008 0.00017 0.00060 0.00077 1.90139 A46 1.90017 0.00005 0.00410 0.00049 0.00224 1.90241 A47 1.79627 -0.00000 0.00248 0.00141 0.00317 1.79945 A48 1.93523 -0.00020 -0.00386 -0.00208 -0.00572 1.92951 A49 1.89327 0.00016 0.00145 0.00160 0.00330 1.89657 A50 1.94174 0.00016 0.00163 -0.00059 0.00118 1.94292 A51 1.98873 -0.00014 -0.00137 0.00000 -0.00121 1.98753 A52 1.90593 0.00000 -0.00038 -0.00030 -0.00075 1.90518 A53 1.78910 -0.00007 -0.00377 -0.00001 -0.00433 1.78477 A54 1.98754 0.00011 0.00051 0.00115 0.00197 1.98950 A55 1.94941 -0.00004 0.00247 -0.00120 0.00119 1.95060 A56 1.89113 -0.00006 -0.00241 0.00071 -0.00151 1.88961 A57 1.93626 0.00010 0.00178 0.00011 0.00208 1.93834 A58 1.90710 -0.00003 0.00107 -0.00065 0.00036 1.90745 A59 1.88416 -0.00005 -0.00885 -0.00037 -0.01130 1.87286 D1 0.23121 -0.00004 -0.27015 -0.00770 -0.27747 -0.04626 D2 -2.93777 -0.00027 -0.27148 -0.00185 -0.27295 3.07247 D3 2.40986 -0.00014 -0.28827 -0.01596 -0.30402 2.10584 D4 -0.75912 -0.00037 -0.28960 -0.01011 -0.29949 -1.05862 D5 -1.86500 -0.00047 -0.29645 -0.01758 -0.31462 -2.17962 D6 1.24921 -0.00070 -0.29777 -0.01173 -0.31010 0.93911 D7 -3.02466 -0.00079 -0.04768 -0.01398 -0.06169 -3.08634 D8 -0.89759 -0.00087 -0.05225 -0.01319 -0.06553 -0.96312 D9 1.13914 -0.00084 -0.03986 -0.01976 -0.05960 1.07954 D10 1.07545 0.00037 -0.02554 0.00610 -0.01938 1.05608 D11 -3.08066 0.00028 -0.03012 0.00689 -0.02322 -3.10388 D12 -1.04393 0.00031 -0.01772 0.00032 -0.01729 -1.06122 D13 -0.96746 0.00035 0.00733 -0.01278 -0.00547 -0.97292 D14 1.15961 0.00026 0.00276 -0.01198 -0.00931 1.15030 D15 -3.08684 0.00029 0.01515 -0.01856 -0.00338 -3.09022 D16 -2.99389 -0.00016 -0.23810 -0.04255 -0.28065 3.00864 D17 0.15504 -0.00035 -0.24218 -0.05643 -0.29861 -0.14357 D18 0.12054 -0.00038 -0.23938 -0.03677 -0.27615 -0.15561 D19 -3.01372 -0.00058 -0.24345 -0.05065 -0.29411 2.97536 D20 -3.14014 -0.00004 0.00839 -0.01045 -0.00221 3.14084 D21 -0.00214 -0.00002 -0.00102 -0.00444 -0.00561 -0.00775 D22 -0.00550 0.00013 0.01239 0.00252 0.01493 0.00943 D23 3.13249 0.00015 0.00298 0.00852 0.01153 -3.13916 D24 3.13024 0.00023 0.00204 0.01543 0.01734 -3.13561 D25 0.00450 -0.00008 -0.02114 0.00886 -0.01244 -0.00794 D26 -0.00393 0.00003 -0.00215 0.00139 -0.00073 -0.00466 D27 -3.12967 -0.00028 -0.02532 -0.00518 -0.03050 3.12301 D28 0.00879 -0.00016 -0.00931 -0.00468 -0.01401 -0.00521 D29 -3.13538 -0.00008 -0.00038 -0.00482 -0.00520 -3.14058 D30 -3.12910 -0.00018 0.00038 -0.01084 -0.01053 -3.13963 D31 0.00991 -0.00011 0.00930 -0.01099 -0.00173 0.00818 D32 -0.00260 0.00002 -0.00415 0.00287 -0.00126 -0.00387 D33 3.13853 0.00004 0.00270 0.00109 0.00381 -3.14085 D34 3.14157 -0.00005 -0.01308 0.00302 -0.01008 3.13149 D35 -0.00048 -0.00003 -0.00623 0.00123 -0.00501 -0.00549 D36 -0.00677 0.00014 0.01438 0.00098 0.01537 0.00860 D37 3.13403 0.00011 0.00622 0.00427 0.01047 -3.13869 D38 3.13528 0.00011 0.00752 0.00277 0.01031 -3.13759 D39 -0.00710 0.00009 -0.00064 0.00606 0.00540 -0.00170 D40 0.01007 -0.00016 -0.01121 -0.00315 -0.01435 -0.00428 D41 3.13609 0.00014 0.01185 0.00314 0.01490 -3.13219 D42 -3.13073 -0.00014 -0.00307 -0.00643 -0.00947 -3.14020 D43 -0.00471 0.00016 0.01999 -0.00014 0.01978 0.01507 D44 -3.07215 0.00001 -0.00072 -0.00135 -0.00205 -3.07420 D45 -0.95774 -0.00004 0.01005 -0.00909 0.00125 -0.95649 D46 1.07425 0.00002 -0.00972 0.00175 -0.00828 1.06596 D47 1.07159 -0.00003 -0.00531 0.00019 -0.00511 1.06647 D48 -3.09719 -0.00008 0.00546 -0.00755 -0.00181 -3.09900 D49 -1.06520 -0.00003 -0.01431 0.00330 -0.01135 -1.07655 D50 -0.93633 0.00004 0.00118 -0.00095 0.00026 -0.93607 D51 1.17808 -0.00002 0.01194 -0.00869 0.00356 1.18164 D52 -3.07312 0.00004 -0.00783 0.00215 -0.00598 -3.07909 D53 -3.07331 -0.00010 -0.00154 0.00095 -0.00057 -3.07387 D54 -0.97605 -0.00007 -0.00128 0.00134 0.00008 -0.97597 D55 1.12342 -0.00010 0.00093 0.00010 0.00105 1.12447 D56 1.05968 0.00007 0.00736 -0.00065 0.00635 1.06603 D57 -3.12625 0.00010 0.00762 -0.00026 0.00700 -3.11925 D58 -1.02678 0.00008 0.00983 -0.00150 0.00797 -1.01881 D59 -0.95619 0.00002 -0.00806 0.00734 -0.00038 -0.95657 D60 1.14107 0.00005 -0.00780 0.00773 0.00027 1.14133 D61 -3.04265 0.00003 -0.00560 0.00649 0.00124 -3.04142 D62 1.97236 0.00057 0.05466 0.02562 0.08045 2.05281 D63 -2.15906 0.00045 0.06074 0.01967 0.08048 -2.07858 D64 -0.08929 0.00043 0.08256 0.00867 0.09139 0.00210 D65 -2.40296 -0.00033 -0.04936 -0.02128 -0.07054 -2.47349 D66 1.73171 -0.00032 -0.05482 -0.01893 -0.07359 1.65812 D67 -0.30761 -0.00040 -0.07904 -0.00642 -0.08531 -0.39291 D68 0.41689 -0.00026 -0.05375 -0.00734 -0.06112 0.35577 D69 -1.66089 -0.00035 -0.05522 -0.00645 -0.06157 -1.72246 D70 2.52950 -0.00034 -0.05334 -0.00584 -0.05927 2.47023 D71 -0.58714 0.00006 0.00506 0.00322 0.00835 -0.57879 D72 -2.62573 0.00012 0.00999 0.00183 0.01186 -2.61388 D73 1.48685 0.00012 0.00615 0.00278 0.00886 1.49571 D74 1.48612 -0.00010 0.00271 0.00130 0.00400 1.49012 D75 -0.55248 -0.00003 0.00764 -0.00008 0.00751 -0.54497 D76 -2.72308 -0.00004 0.00381 0.00086 0.00451 -2.71857 D77 -2.63326 -0.00007 0.00245 0.00043 0.00302 -2.63024 D78 1.61133 -0.00000 0.00738 -0.00095 0.00653 1.61786 D79 -0.55928 -0.00001 0.00355 -0.00001 0.00353 -0.55574 D80 0.55269 0.00023 0.04609 0.00178 0.04742 0.60011 D81 2.65918 0.00029 0.04362 0.00342 0.04676 2.70594 D82 -1.53051 0.00028 0.04449 0.00313 0.04749 -1.48302 Item Value Threshold Converged? Maximum Force 0.003312 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 1.412198 0.001800 NO RMS Displacement 0.342858 0.001200 NO Predicted change in Energy=-9.206574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118698 0.066445 0.029954 2 6 0 0.146544 0.276883 1.535695 3 8 0 0.967853 -0.290493 2.227452 4 6 0 -0.840187 1.224123 2.166124 5 6 0 -0.908726 1.283835 3.565564 6 6 0 -1.798771 2.139228 4.195788 7 6 0 -2.632995 2.955876 3.436023 8 6 0 -2.567681 2.914411 2.047405 9 6 0 -1.679718 2.053152 1.415917 10 1 0 -1.640153 2.044438 0.334414 11 1 0 -3.212861 3.549876 1.453375 12 1 0 -3.329452 3.626228 3.925380 13 1 0 -1.840617 2.175964 5.277568 14 1 0 -0.254882 0.641468 4.139722 15 6 0 1.230711 -0.842514 -0.484939 16 6 0 1.248612 -0.992178 -2.004441 17 6 0 2.313997 -1.980995 -2.464571 18 1 0 2.349133 -2.015197 -3.554144 19 1 0 3.294605 -1.684105 -2.089465 20 1 0 2.082424 -2.981891 -2.097144 21 8 0 -0.029940 -1.437584 -2.495087 22 6 0 -0.572281 -0.436113 -3.354090 23 6 0 0.651579 0.375178 -3.753750 24 8 0 1.460963 0.297752 -2.584116 25 1 0 0.440844 1.425235 -3.954362 26 1 0 1.164861 -0.062506 -4.617523 27 1 0 -1.300690 0.180757 -2.814334 28 1 0 -1.069520 -0.926640 -4.191659 29 1 0 2.202753 -0.463353 -0.169133 30 1 0 1.132575 -1.839751 -0.049440 31 1 0 -0.856268 -0.334502 -0.254052 32 1 0 0.188842 1.051697 -0.449202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520630 0.000000 3 O 2.382744 1.214493 0.000000 4 C 2.612068 1.506102 2.359413 0.000000 5 C 3.877909 2.499583 2.791165 1.402390 0.000000 6 C 5.032622 3.785324 4.175176 2.424013 1.386023 7 C 5.246134 4.302800 4.996565 2.797458 2.405328 8 C 4.404276 3.819086 4.775335 2.419794 2.777718 9 C 3.016985 2.550434 3.627795 1.398182 2.409826 10 H 2.664340 2.785609 3.979597 2.160561 3.399093 11 H 5.025903 4.690934 5.729398 3.398046 3.860741 12 H 6.303661 5.386210 6.057268 3.880919 3.387653 13 H 5.985519 4.642944 4.824326 3.404107 2.143658 14 H 4.166582 2.659891 2.453651 2.139429 1.081575 15 C 1.525744 2.551750 2.780448 3.948131 5.050260 16 C 2.556589 3.918881 4.298849 5.164172 6.392127 17 C 3.903076 5.079172 5.165751 6.454842 7.576779 18 H 4.706785 6.000957 6.189458 7.306600 8.496322 19 H 4.200327 5.186284 5.098206 6.607898 7.645653 20 H 4.203941 5.250215 5.214214 6.663907 7.694781 21 O 2.942792 4.383805 4.961228 5.428450 6.701483 22 C 3.490239 4.993503 5.791963 5.770695 7.138139 23 C 3.833497 5.314410 6.026436 6.163682 7.538738 24 O 2.947633 4.324462 4.872410 5.358939 6.663809 25 H 4.221950 5.616587 6.437103 6.256343 7.641375 26 H 4.765515 6.246139 6.851604 7.189819 8.548410 27 H 3.180833 4.585463 5.548691 5.109367 6.486410 28 H 4.496676 5.977446 6.764656 6.715637 8.067625 29 H 2.159539 2.771711 2.701570 4.190523 5.165456 30 H 2.160517 2.822242 2.758908 4.264720 5.195378 31 H 1.091776 2.140705 3.080133 2.878684 4.148643 32 H 1.097831 2.131184 3.093996 2.815770 4.168560 6 7 8 9 10 6 C 0.000000 7 C 1.392871 0.000000 8 C 2.409913 1.390771 0.000000 9 C 2.783751 2.409248 1.388892 0.000000 10 H 3.865794 3.381779 2.133425 1.082262 0.000000 11 H 3.392700 2.149412 1.083026 2.142921 2.447821 12 H 2.151111 1.083465 2.147968 3.390220 4.272099 13 H 1.083211 2.151142 3.392326 3.866952 4.948965 14 H 2.151748 3.392211 3.859158 3.382621 4.285752 15 C 6.322796 6.688044 5.912278 4.524239 4.153034 16 C 7.585188 7.762257 6.800219 5.435807 4.799608 17 C 8.845986 9.146716 8.255526 6.876212 6.298708 18 H 9.722437 9.919455 8.936075 7.581860 6.893179 19 H 8.947891 9.337926 8.522114 7.141336 6.642970 20 H 8.993916 9.386596 8.577129 7.200484 6.710740 21 O 7.790389 7.826650 6.783378 5.495722 4.766900 22 C 8.070770 7.864971 6.662116 5.493253 4.571493 23 C 8.503602 8.315123 7.103855 5.914052 4.975093 24 O 7.744934 7.750367 6.672920 5.380109 4.602787 25 H 8.482370 8.149179 6.876778 5.807836 4.807032 26 H 9.555376 9.401805 8.198486 6.997860 6.068690 27 H 7.295581 6.967300 5.719671 4.641610 3.674663 28 H 8.959946 8.700570 7.478241 6.379374 5.444103 29 H 6.468242 6.933450 6.251350 4.890682 4.616330 30 H 6.515138 7.023247 6.378927 5.021052 4.787723 31 H 5.177715 5.253570 4.333714 3.027831 2.572960 32 H 5.168101 5.165620 4.159467 2.823668 2.223693 11 12 13 14 15 11 H 0.000000 12 H 2.475930 0.000000 13 H 4.288955 2.479578 0.000000 14 H 4.942159 4.290422 2.482726 0.000000 15 C 6.541826 7.759875 7.193799 5.079043 0.000000 16 C 7.245100 8.800631 8.521039 6.532995 1.526959 17 C 8.745684 10.203967 9.720176 7.555999 2.527566 18 H 9.326363 10.955148 10.635739 8.546012 3.470744 19 H 9.071569 10.404620 9.774651 7.537235 2.746349 20 H 9.127442 10.451145 9.817336 7.582230 2.810970 21 O 7.113093 8.817673 8.760733 6.956561 2.446231 22 C 6.780302 8.780392 9.106983 7.577542 3.412912 23 C 7.219886 9.240508 9.540366 7.949810 3.536000 24 O 6.980134 8.740730 8.731219 6.947824 2.399951 25 H 6.863474 9.008320 9.539244 8.161649 4.219416 26 H 8.310810 10.333770 10.580949 8.899471 4.206067 27 H 5.763740 7.836510 8.351721 7.047329 3.589032 28 H 7.516616 9.577172 9.994348 8.516719 4.363246 29 H 6.933067 8.005936 7.278831 5.082010 1.090120 30 H 7.084444 8.098506 7.303619 5.062663 1.092599 31 H 4.853579 6.266712 6.153877 4.540862 2.160293 32 H 4.629501 6.176048 6.178881 4.628542 2.162130 16 17 18 19 20 16 C 0.000000 17 C 1.524639 0.000000 18 H 2.158540 1.090676 0.000000 19 H 2.161499 1.091072 1.774492 0.000000 20 H 2.159350 1.091065 1.768751 1.775863 0.000000 21 O 1.440075 2.406298 2.667438 3.358258 2.646757 22 C 2.333755 3.392419 3.326888 4.255533 3.886947 23 C 2.299172 3.158665 2.938608 3.741132 4.007689 24 O 1.430048 2.436113 2.660739 2.744937 3.373338 25 H 3.209138 4.163002 3.954531 4.614086 5.056363 26 H 2.774798 3.104241 2.519181 3.681911 3.964472 27 H 2.920726 4.226283 4.323278 5.011973 4.686380 28 H 3.187782 3.942421 3.643977 4.902913 4.306483 29 H 2.135040 2.754023 3.726653 2.523895 3.174073 30 H 2.133981 2.692316 3.713993 2.976626 2.529780 31 H 2.815478 4.200941 4.897952 4.734967 4.363664 32 H 2.778364 4.216066 4.869636 4.452060 4.750915 21 22 23 24 25 21 O 0.000000 22 C 1.426521 0.000000 23 C 2.309720 1.521761 0.000000 24 O 2.289565 2.294668 1.424479 0.000000 25 H 3.247592 2.202582 1.089622 2.046811 0.000000 26 H 2.796985 2.180255 1.095960 2.086195 1.782515 27 H 2.082246 1.096561 2.175238 2.773701 2.425146 28 H 2.054300 1.090589 2.201971 3.238313 2.805143 29 H 3.368101 4.224394 3.994841 2.638499 4.582472 30 H 2.737585 3.974600 4.342716 3.331868 5.136832 31 H 2.630940 3.114676 3.876227 3.346416 4.297844 32 H 3.229556 3.351307 3.404679 2.597033 3.534003 26 27 28 29 30 26 H 0.000000 27 H 3.064248 0.000000 28 H 2.433217 1.782356 0.000000 29 H 4.585420 4.436900 5.206066 0.000000 30 H 4.901737 4.200937 4.779223 1.747593 0.000000 31 H 4.816516 2.649159 3.987587 3.062911 2.502626 32 H 4.423682 2.927642 4.416251 2.535676 3.067722 31 32 31 H 0.000000 32 H 1.746965 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.243353 -0.312237 -0.089352 2 6 0 -1.076804 -1.060938 0.005235 3 8 0 -1.099248 -2.271234 0.103572 4 6 0 -2.366820 -0.283634 0.005920 5 6 0 -3.574327 -0.992767 -0.069940 6 6 0 -4.789221 -0.325619 -0.071851 7 6 0 -4.817929 1.064636 0.008495 8 6 0 -3.628103 1.779524 0.095067 9 6 0 -2.410556 1.111253 0.091317 10 1 0 -1.497917 1.687811 0.168517 11 1 0 -3.646579 2.860420 0.160405 12 1 0 -5.765861 1.589345 0.007944 13 1 0 -5.714477 -0.885864 -0.129939 14 1 0 -3.533255 -2.071692 -0.133484 15 6 0 1.470397 -1.212825 0.016476 16 6 0 2.794579 -0.452685 -0.001766 17 6 0 3.991210 -1.397374 0.010892 18 1 0 4.919282 -0.827167 0.066740 19 1 0 3.936819 -2.067185 0.870447 20 1 0 4.009484 -1.993991 -0.902419 21 8 0 2.890743 0.390246 -1.165396 22 6 0 2.980523 1.751063 -0.746971 23 6 0 3.448828 1.637904 0.696511 24 8 0 2.825603 0.430043 1.122896 25 1 0 3.102191 2.446490 1.339400 26 1 0 4.540110 1.563432 0.764979 27 1 0 2.000602 2.239001 -0.811130 28 1 0 3.682770 2.271225 -1.399402 29 1 0 1.427925 -1.799869 0.934048 30 1 0 1.482286 -1.929837 -0.807857 31 1 0 0.267366 0.247144 -1.026631 32 1 0 0.261690 0.440481 0.709593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203245 0.2377815 0.2097122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1074.2175896041 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.42D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 6.67D-07 NBFU= 527 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999015 0.044275 0.002431 0.001832 Ang= 5.09 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) = -730.903047884 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165346 0.004466786 -0.001317393 2 6 0.001262529 0.002104362 -0.000388619 3 8 0.000828638 -0.002379161 0.002215617 4 6 -0.000371309 -0.000641990 0.000065541 5 6 0.000628603 -0.001555515 -0.002336766 6 6 0.000216356 0.000372741 -0.000879113 7 6 -0.000235276 0.000759301 -0.000273373 8 6 -0.001200761 0.000327871 0.000790368 9 6 0.000717295 -0.000795488 -0.000450117 10 1 -0.000008736 -0.000819011 0.000018993 11 1 -0.000120894 0.000497550 0.000065667 12 1 -0.000122261 0.000117689 0.000076136 13 1 -0.000223368 -0.000261075 0.000153248 14 1 0.000729560 -0.000257490 0.000008927 15 6 -0.001799954 -0.001346516 0.001329164 16 6 0.000492627 0.000726486 0.001278747 17 6 -0.000273704 0.000303570 -0.000443411 18 1 0.000137565 -0.000127833 -0.000133074 19 1 -0.000033405 0.000045745 0.000073772 20 1 -0.000109192 0.000120883 0.000038461 21 8 -0.000913898 0.000085802 0.000017491 22 6 0.000001564 -0.000361446 -0.000177368 23 6 0.000133958 0.000303130 0.000391858 24 8 0.000048361 0.000119762 -0.001314825 25 1 0.000096656 0.000068261 -0.000098852 26 1 0.000005998 -0.000072922 -0.000128299 27 1 0.000128810 -0.000390831 -0.000013116 28 1 0.000043273 0.000034457 -0.000323017 29 1 0.000770697 0.000555098 0.000478051 30 1 -0.000116037 0.000763233 0.000501812 31 1 -0.002178360 -0.000569791 0.000368503 32 1 0.000299321 -0.002193659 0.000404989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466786 RMS 0.000921226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193206 RMS 0.000723906 Search for a local minimum. Step number 5 out of a maximum of 184 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 4 5 DE= -5.15D-04 DEPred=-9.21D-04 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-01 DXNew= 2.2339D+00 2.9058D+00 Trust test= 5.59D-01 RLast= 9.69D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00269 0.00432 0.00462 0.00478 Eigenvalues --- 0.00889 0.01076 0.01543 0.02075 0.02126 Eigenvalues --- 0.02149 0.02165 0.02181 0.02186 0.02202 Eigenvalues --- 0.02218 0.03065 0.03514 0.03677 0.04720 Eigenvalues --- 0.04867 0.05070 0.05119 0.05311 0.05666 Eigenvalues --- 0.05683 0.05732 0.06067 0.07898 0.08546 Eigenvalues --- 0.08957 0.09612 0.10358 0.11003 0.11107 Eigenvalues --- 0.11942 0.12362 0.12484 0.14749 0.15833 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16075 0.19445 0.20027 0.21859 Eigenvalues --- 0.22002 0.22053 0.22063 0.23296 0.24473 Eigenvalues --- 0.24984 0.26823 0.27418 0.28425 0.29758 Eigenvalues --- 0.29959 0.30189 0.33454 0.33723 0.34144 Eigenvalues --- 0.34322 0.34438 0.34501 0.34525 0.34558 Eigenvalues --- 0.34582 0.34649 0.34691 0.35172 0.35265 Eigenvalues --- 0.35336 0.35433 0.35627 0.35665 0.37217 Eigenvalues --- 0.39560 0.40903 0.42020 0.42277 0.45609 Eigenvalues --- 0.45856 0.46336 0.47605 0.50234 0.57772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.02017622D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45121 1.88838 -1.33958 Iteration 1 RMS(Cart)= 0.02407412 RMS(Int)= 0.00029801 Iteration 2 RMS(Cart)= 0.00031777 RMS(Int)= 0.00023052 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87357 -0.00124 0.01170 -0.01180 -0.00010 2.87347 R2 2.88324 -0.00200 0.00513 -0.00739 -0.00227 2.88097 R3 2.06316 0.00206 -0.00633 0.00957 0.00324 2.06640 R4 2.07460 -0.00213 0.00266 -0.00474 -0.00208 2.07252 R5 2.29506 0.00293 0.00396 0.00130 0.00526 2.30032 R6 2.84612 -0.00258 0.01886 -0.01742 0.00145 2.84757 R7 2.65013 -0.00293 0.00518 -0.00687 -0.00169 2.64844 R8 2.64218 -0.00015 0.00371 -0.00387 -0.00015 2.64204 R9 2.61920 0.00064 -0.00023 0.00073 0.00048 2.61969 R10 2.04388 0.00060 -0.00066 0.00109 0.00043 2.04431 R11 2.63214 0.00065 -0.00228 0.00277 0.00048 2.63262 R12 2.04697 0.00015 0.00018 0.00004 0.00022 2.04719 R13 2.62818 -0.00040 -0.00024 0.00015 -0.00009 2.62809 R14 2.04745 0.00019 -0.00017 0.00043 0.00026 2.04771 R15 2.62463 0.00153 -0.00075 0.00175 0.00101 2.62563 R16 2.04662 0.00033 -0.00037 0.00077 0.00040 2.04703 R17 2.04518 -0.00001 -0.00333 0.00357 0.00025 2.04543 R18 2.88553 0.00074 -0.00266 0.00346 0.00080 2.88634 R19 2.06003 0.00102 -0.00120 0.00215 0.00094 2.06097 R20 2.06471 -0.00049 0.00043 -0.00120 -0.00077 2.06394 R21 2.88115 -0.00028 0.00309 -0.00277 0.00032 2.88147 R22 2.72135 0.00078 -0.00045 0.00167 0.00093 2.72228 R23 2.70240 0.00059 -0.00134 0.00115 -0.00047 2.70193 R24 2.06108 0.00014 -0.00007 0.00043 0.00036 2.06144 R25 2.06183 0.00001 0.00021 -0.00016 0.00005 2.06188 R26 2.06181 -0.00008 0.00011 -0.00023 -0.00012 2.06169 R27 2.69573 -0.00012 0.00015 -0.00013 0.00013 2.69587 R28 2.87571 0.00029 -0.00075 0.00104 0.00063 2.87634 R29 2.07220 -0.00031 0.00051 -0.00072 -0.00021 2.07199 R30 2.06091 0.00021 -0.00010 0.00052 0.00042 2.06133 R31 2.69188 -0.00016 -0.00004 -0.00018 -0.00014 2.69174 R32 2.05909 0.00006 -0.00018 0.00012 -0.00006 2.05903 R33 2.07106 0.00013 -0.00013 0.00032 0.00019 2.07125 A1 1.98588 -0.00252 0.00635 -0.00996 -0.00394 1.98194 A2 1.90155 -0.00016 0.00577 -0.01603 -0.01003 1.89153 A3 1.88264 0.00159 0.00608 0.00898 0.01484 1.89749 A4 1.92227 0.00122 -0.00519 0.00412 -0.00106 1.92121 A5 1.91856 0.00025 -0.00710 0.00902 0.00104 1.91960 A6 1.84741 -0.00021 -0.00555 0.00488 -0.00049 1.84692 A7 2.10801 0.00208 -0.01324 0.01669 0.00342 2.11142 A8 2.08234 -0.00319 0.02787 -0.03210 -0.00427 2.07807 A9 2.09261 0.00113 -0.01470 0.01581 0.00107 2.09368 A10 2.06747 -0.00129 -0.00904 0.00857 -0.00046 2.06701 A11 2.14326 0.00030 0.01767 -0.01706 0.00062 2.14389 A12 2.07241 0.00099 -0.00860 0.00844 -0.00015 2.07226 A13 2.10762 -0.00061 0.00735 -0.00739 -0.00007 2.10755 A14 2.06565 -0.00007 -0.00239 0.00138 -0.00101 2.06464 A15 2.10990 0.00068 -0.00496 0.00606 0.00110 2.11100 A16 2.09257 0.00073 -0.00273 0.00359 0.00082 2.09339 A17 2.09421 -0.00039 0.00241 -0.00293 -0.00052 2.09368 A18 2.09639 -0.00033 0.00036 -0.00065 -0.00030 2.09609 A19 2.09326 -0.00044 -0.00061 -0.00026 -0.00089 2.09237 A20 2.09599 0.00023 -0.00017 0.00089 0.00072 2.09671 A21 2.09393 0.00021 0.00080 -0.00062 0.00017 2.09410 A22 2.09726 -0.00066 0.00306 -0.00334 -0.00029 2.09697 A23 2.09691 0.00003 -0.00117 0.00081 -0.00037 2.09653 A24 2.08901 0.00063 -0.00188 0.00255 0.00067 2.08967 A25 2.10320 -0.00001 0.00168 -0.00102 0.00058 2.10378 A26 2.10535 -0.00057 0.00578 -0.00702 -0.00133 2.10402 A27 2.07455 0.00059 -0.00719 0.00799 0.00070 2.07525 A28 1.98532 0.00057 -0.00034 0.00008 -0.00023 1.98509 A29 1.92294 -0.00039 0.00245 -0.00269 -0.00031 1.92264 A30 1.92173 -0.00056 0.00290 -0.00326 -0.00043 1.92130 A31 1.88801 0.00000 -0.00202 0.00229 0.00032 1.88833 A32 1.88414 0.00029 -0.00468 0.00654 0.00190 1.88604 A33 1.85676 0.00008 0.00178 -0.00294 -0.00128 1.85548 A34 1.95205 -0.00041 0.00335 -0.00340 -0.00018 1.95187 A35 1.93794 0.00030 -0.00676 0.00572 -0.00087 1.93707 A36 1.89305 0.00086 -0.00777 0.01049 0.00280 1.89585 A37 1.89334 -0.00012 0.00604 -0.00641 -0.00020 1.89314 A38 1.93790 -0.00039 0.00455 -0.00534 -0.00057 1.93733 A39 1.84701 -0.00024 0.00078 -0.00093 -0.00105 1.84596 A40 1.92233 0.00034 -0.00001 0.00195 0.00193 1.92427 A41 1.92602 -0.00013 0.00134 -0.00176 -0.00043 1.92559 A42 1.92305 -0.00026 0.00073 -0.00170 -0.00097 1.92208 A43 1.89972 -0.00005 -0.00082 0.00069 -0.00014 1.89959 A44 1.89072 -0.00002 -0.00098 0.00050 -0.00049 1.89023 A45 1.90139 0.00012 -0.00031 0.00039 0.00008 1.90146 A46 1.90241 0.00006 0.00152 0.00064 0.00056 1.90297 A47 1.79945 0.00008 -0.00008 0.00173 0.00114 1.80058 A48 1.92951 -0.00023 0.00055 -0.00305 -0.00235 1.92717 A49 1.89657 0.00014 -0.00084 0.00208 0.00143 1.89800 A50 1.94292 0.00019 0.00044 -0.00001 0.00055 1.94347 A51 1.98753 -0.00023 -0.00025 -0.00071 -0.00085 1.98667 A52 1.90518 0.00003 0.00016 -0.00006 0.00005 1.90523 A53 1.78477 0.00018 -0.00015 0.00032 -0.00024 1.78453 A54 1.98950 0.00019 -0.00074 0.00138 0.00086 1.99037 A55 1.95060 -0.00022 0.00100 -0.00147 -0.00052 1.95008 A56 1.88961 -0.00008 -0.00079 0.00055 -0.00010 1.88952 A57 1.93834 -0.00003 0.00006 0.00011 0.00030 1.93864 A58 1.90745 -0.00003 0.00052 -0.00075 -0.00027 1.90718 A59 1.87286 0.00011 0.00027 -0.00118 -0.00234 1.87052 D1 -0.04626 -0.00025 -0.02867 0.00037 -0.02794 -0.07420 D2 3.07247 0.00092 -0.03204 0.02104 -0.01063 3.06184 D3 2.10584 -0.00056 -0.02624 -0.01333 -0.03945 2.06639 D4 -1.05862 0.00061 -0.02961 0.00735 -0.02214 -1.08076 D5 -2.17962 -0.00006 -0.02590 -0.01108 -0.03747 -2.21709 D6 0.93911 0.00111 -0.02927 0.00959 -0.02015 0.91896 D7 -3.08634 -0.00055 0.00192 -0.02587 -0.02393 -3.11027 D8 -0.96312 -0.00044 0.00096 -0.02485 -0.02391 -0.98703 D9 1.07954 -0.00092 0.00601 -0.03200 -0.02591 1.05363 D10 1.05608 0.00055 -0.00647 -0.00088 -0.00730 1.04878 D11 -3.10388 0.00066 -0.00743 0.00014 -0.00728 -3.11116 D12 -1.06122 0.00019 -0.00238 -0.00701 -0.00928 -1.07050 D13 -0.97292 -0.00005 0.00791 -0.01452 -0.00669 -0.97961 D14 1.15030 0.00006 0.00696 -0.01349 -0.00667 1.14363 D15 -3.09022 -0.00041 0.01200 -0.02065 -0.00867 -3.09889 D16 3.00864 -0.00017 -0.00546 0.00658 0.00118 3.00982 D17 -0.14357 0.00006 0.00167 0.00090 0.00252 -0.14105 D18 -0.15561 0.00100 -0.00879 0.02709 0.01835 -0.13726 D19 2.97536 0.00123 -0.00166 0.02140 0.01968 2.99504 D20 3.14084 -0.00005 0.00683 -0.00684 0.00010 3.14094 D21 -0.00775 0.00018 0.00239 0.00092 0.00340 -0.00435 D22 0.00943 -0.00026 0.00011 -0.00123 -0.00118 0.00825 D23 -3.13916 -0.00003 -0.00433 0.00653 0.00212 -3.13704 D24 -3.13561 0.00001 -0.00815 0.01070 0.00267 -3.13294 D25 -0.00794 0.00018 -0.00733 0.00649 -0.00089 -0.00883 D26 -0.00466 0.00022 -0.00104 0.00500 0.00401 -0.00066 D27 3.12301 0.00040 -0.00022 0.00079 0.00045 3.12346 D28 -0.00521 0.00008 0.00145 -0.00353 -0.00205 -0.00726 D29 -3.14058 -0.00002 0.00260 -0.00419 -0.00158 3.14102 D30 -3.13963 -0.00016 0.00604 -0.01147 -0.00543 3.13813 D31 0.00818 -0.00026 0.00718 -0.01213 -0.00496 0.00323 D32 -0.00387 0.00014 -0.00209 0.00458 0.00248 -0.00139 D33 -3.14085 -0.00001 -0.00028 0.00130 0.00099 -3.13986 D34 3.13149 0.00024 -0.00323 0.00524 0.00201 3.13350 D35 -0.00549 0.00009 -0.00142 0.00195 0.00052 -0.00497 D36 0.00860 -0.00018 0.00119 -0.00083 0.00033 0.00893 D37 -3.13869 -0.00006 -0.00158 0.00287 0.00126 -3.13743 D38 -3.13759 -0.00003 -0.00062 0.00246 0.00182 -3.13578 D39 -0.00170 0.00010 -0.00339 0.00616 0.00275 0.00105 D40 -0.00428 -0.00001 0.00037 -0.00404 -0.00362 -0.00790 D41 -3.13219 -0.00017 -0.00024 0.00021 -0.00010 -3.13229 D42 -3.14020 -0.00014 0.00314 -0.00772 -0.00454 3.13845 D43 0.01507 -0.00030 0.00253 -0.00347 -0.00102 0.01405 D44 -3.07420 -0.00001 0.00064 -0.00358 -0.00292 -3.07712 D45 -0.95649 -0.00024 0.00604 -0.01012 -0.00392 -0.96041 D46 1.06596 0.00014 -0.00197 -0.00187 -0.00402 1.06194 D47 1.06647 0.00010 -0.00075 -0.00185 -0.00260 1.06387 D48 -3.09900 -0.00013 0.00465 -0.00840 -0.00360 -3.10260 D49 -1.07655 0.00025 -0.00336 -0.00015 -0.00370 -1.08025 D50 -0.93607 -0.00014 0.00065 -0.00292 -0.00224 -0.93831 D51 1.18164 -0.00037 0.00604 -0.00947 -0.00324 1.17840 D52 -3.07909 0.00002 -0.00196 -0.00122 -0.00335 -3.08244 D53 -3.07387 -0.00018 -0.00072 0.00018 -0.00053 -3.07440 D54 -0.97597 -0.00010 -0.00090 0.00116 0.00028 -0.97569 D55 1.12447 -0.00021 0.00004 -0.00059 -0.00053 1.12394 D56 1.06603 -0.00021 0.00145 -0.00037 0.00083 1.06686 D57 -3.11925 -0.00013 0.00126 0.00061 0.00163 -3.11762 D58 -1.01881 -0.00024 0.00221 -0.00114 0.00083 -1.01799 D59 -0.95657 0.00037 -0.00519 0.00751 0.00254 -0.95403 D60 1.14133 0.00045 -0.00537 0.00849 0.00334 1.14467 D61 -3.04142 0.00034 -0.00443 0.00674 0.00253 -3.03888 D62 2.05281 0.00087 -0.00754 0.03152 0.02412 2.07693 D63 -2.07858 0.00047 -0.00348 0.02664 0.02319 -2.05540 D64 0.00210 -0.00017 0.00514 0.01659 0.02185 0.02395 D65 -2.47349 -0.00038 0.00565 -0.02408 -0.01836 -2.49186 D66 1.65812 -0.00021 0.00367 -0.02346 -0.01967 1.63845 D67 -0.39291 0.00028 -0.00613 -0.01251 -0.01852 -0.41143 D68 0.35577 -0.00006 -0.00246 -0.01396 -0.01642 0.33935 D69 -1.72246 -0.00022 -0.00320 -0.01347 -0.01658 -1.73904 D70 2.47023 -0.00021 -0.00320 -0.01285 -0.01611 2.45412 D71 -0.57879 0.00013 -0.00119 0.00583 0.00470 -0.57409 D72 -2.61388 0.00002 0.00018 0.00434 0.00456 -2.60932 D73 1.49571 0.00009 -0.00074 0.00546 0.00466 1.50037 D74 1.49012 -0.00000 -0.00038 0.00323 0.00285 1.49297 D75 -0.54497 -0.00010 0.00099 0.00174 0.00271 -0.54226 D76 -2.71857 -0.00004 0.00007 0.00286 0.00282 -2.71576 D77 -2.63024 0.00002 -0.00002 0.00260 0.00269 -2.62755 D78 1.61786 -0.00008 0.00136 0.00112 0.00255 1.62041 D79 -0.55574 -0.00001 0.00044 0.00223 0.00266 -0.55309 D80 0.60011 -0.00026 0.00485 0.00395 0.00848 0.60859 D81 2.70594 0.00002 0.00356 0.00594 0.00930 2.71524 D82 -1.48302 -0.00008 0.00373 0.00543 0.00909 -1.47393 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.090448 0.001800 NO RMS Displacement 0.024080 0.001200 NO Predicted change in Energy=-1.583459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120835 0.080660 0.032211 2 6 0 0.139540 0.268245 1.541054 3 8 0 0.936083 -0.333749 2.237392 4 6 0 -0.842158 1.221262 2.172461 5 6 0 -0.923963 1.265521 3.570866 6 6 0 -1.809728 2.124882 4.202285 7 6 0 -2.624810 2.963070 3.444739 8 6 0 -2.546280 2.936426 2.056490 9 6 0 -1.664729 2.068509 1.423964 10 1 0 -1.613819 2.070670 0.342771 11 1 0 -3.175484 3.589264 1.463774 12 1 0 -3.317136 3.637161 3.935129 13 1 0 -1.862690 2.148157 5.284067 14 1 0 -0.281235 0.609999 4.143132 15 6 0 1.234519 -0.823962 -0.483158 16 6 0 1.245953 -0.980512 -2.002454 17 6 0 2.317380 -1.962702 -2.463298 18 1 0 2.348616 -2.003582 -3.552951 19 1 0 3.297108 -1.655675 -2.094025 20 1 0 2.095407 -2.963210 -2.089139 21 8 0 -0.031787 -1.440222 -2.483375 22 6 0 -0.574515 -0.462658 -3.369366 23 6 0 0.644280 0.355834 -3.771088 24 8 0 1.442936 0.306800 -2.592665 25 1 0 0.424690 1.400057 -3.991510 26 1 0 1.170353 -0.090791 -4.622628 27 1 0 -1.316440 0.154916 -2.849410 28 1 0 -1.056096 -0.974503 -4.203609 29 1 0 2.206221 -0.437634 -0.173326 30 1 0 1.144655 -1.818564 -0.040918 31 1 0 -0.854023 -0.324522 -0.252747 32 1 0 0.186569 1.065576 -0.445740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520575 0.000000 3 O 2.387297 1.217277 0.000000 4 C 2.609406 1.506867 2.363137 0.000000 5 C 3.875253 2.499147 2.792059 1.401495 0.000000 6 C 5.029457 3.785353 4.176739 2.423408 1.386279 7 C 5.243301 4.304385 5.000666 2.798292 2.406337 8 C 4.400751 3.820797 4.780546 2.420592 2.777979 9 C 3.012766 2.551479 3.632730 1.398105 2.408882 10 H 2.658122 2.785478 3.984071 2.159797 3.397759 11 H 5.022489 4.693029 5.735285 3.399130 3.861213 12 H 6.300882 5.387931 6.061379 3.881892 3.388899 13 H 5.982550 4.642536 4.824440 3.403338 2.143668 14 H 4.164317 2.657942 2.450382 2.138182 1.081803 15 C 1.524545 2.547416 2.780424 3.943075 5.045800 16 C 2.555745 3.916630 4.300071 5.161195 6.388669 17 C 3.902270 5.074934 5.163134 6.450626 7.572244 18 H 4.707489 5.999175 6.189641 7.304861 8.493856 19 H 4.198149 5.185124 5.107162 6.604029 7.644726 20 H 4.202881 5.238895 5.193936 6.655850 7.683387 21 O 2.943560 4.375414 4.944360 5.423745 6.691103 22 C 3.514176 5.015608 5.808120 5.798195 7.160694 23 C 3.848999 5.336786 6.054957 6.187426 7.562487 24 O 2.947722 4.334509 4.898638 5.363238 6.671617 25 H 4.245405 5.654341 6.485894 6.295348 7.682871 26 H 4.774768 6.259590 6.868317 7.207283 8.564992 27 H 3.221026 4.626975 5.584640 5.155699 6.527437 28 H 4.521139 5.997926 6.772431 6.746956 8.091825 29 H 2.158636 2.776425 2.726830 4.188946 5.168923 30 H 2.158844 2.804936 2.727430 4.252884 5.180324 31 H 1.093491 2.134541 3.066815 2.875974 4.141636 32 H 1.096730 2.141331 3.117543 2.817356 4.172096 6 7 8 9 10 6 C 0.000000 7 C 1.393123 0.000000 8 C 2.409470 1.390724 0.000000 9 C 2.782673 2.409466 1.389425 0.000000 10 H 3.864863 3.382409 2.134444 1.082393 0.000000 11 H 3.392513 2.149322 1.083240 2.143983 2.449811 12 H 2.151892 1.083603 2.148147 3.390733 4.273198 13 H 1.083328 2.151287 3.392037 3.865996 4.948166 14 H 2.152827 3.393677 3.859633 3.381594 4.283933 15 C 6.317950 6.683143 5.906333 4.517648 4.144163 16 C 7.581519 7.759288 6.796944 5.432213 4.794589 17 C 8.841458 9.142942 8.251372 6.871584 6.292571 18 H 9.720068 9.918179 8.934736 7.580142 6.890361 19 H 8.945161 9.331658 8.512306 7.132014 6.628788 20 H 8.984475 9.382167 8.575384 7.197133 6.709136 21 O 7.782615 7.826576 6.788821 5.499545 4.776640 22 C 8.096358 7.897554 6.699369 5.529140 4.612794 23 C 8.527975 8.339831 7.127397 5.937452 4.996349 24 O 7.749619 7.749360 6.666590 5.375362 4.590401 25 H 8.523864 8.187812 6.911252 5.842933 4.836448 26 H 9.574402 9.423998 8.221193 7.018657 6.089229 27 H 7.338290 7.015261 5.772102 4.695197 3.734778 28 H 8.990728 8.744288 7.530262 6.426502 5.500336 29 H 6.468408 6.927774 6.240403 4.880199 4.598984 30 H 6.502609 7.015889 6.374328 5.014764 4.783570 31 H 5.173032 5.255031 4.339365 3.032359 2.582417 32 H 5.168314 5.161411 4.150867 2.815843 2.207570 11 12 13 14 15 11 H 0.000000 12 H 2.475875 0.000000 13 H 4.288922 2.480358 0.000000 14 H 4.942839 4.292280 2.483679 0.000000 15 C 6.535689 7.755027 7.189372 5.075067 0.000000 16 C 7.242009 8.797703 8.517371 6.529185 1.527383 17 C 8.741727 10.200300 9.715648 7.550928 2.527900 18 H 9.325403 10.953998 10.633199 8.542635 3.472225 19 H 9.058796 10.397743 9.773889 7.539227 2.746073 20 H 9.129097 10.447600 9.805956 7.566866 2.810105 21 O 7.124503 8.818760 8.749962 6.940910 2.446258 22 C 6.822196 8.813974 9.130041 7.594355 3.425397 23 C 7.242199 9.265296 9.565205 7.972205 3.542709 24 O 6.968434 8.738518 8.738459 6.959573 2.402516 25 H 6.893041 9.046409 9.582697 8.203348 4.232094 26 H 8.335070 10.357142 10.599757 8.912730 4.204388 27 H 5.818450 7.884085 8.391952 7.083389 3.614518 28 H 7.578853 9.623866 10.020858 8.531069 4.371651 29 H 6.918002 7.999427 7.281860 5.090853 1.090619 30 H 7.083241 8.092062 7.289340 5.043546 1.092192 31 H 4.863471 6.268984 6.147183 4.530471 2.159754 32 H 4.617212 6.170982 6.180787 4.635098 2.161007 16 17 18 19 20 16 C 0.000000 17 C 1.524806 0.000000 18 H 2.160227 1.090866 0.000000 19 H 2.161359 1.091098 1.774582 0.000000 20 H 2.158745 1.091001 1.768543 1.775882 0.000000 21 O 1.440569 2.406653 2.669773 3.358506 2.645727 22 C 2.334678 3.381442 3.309508 4.247264 3.875594 23 C 2.296932 3.144073 2.918766 3.727762 3.993843 24 O 1.429798 2.435576 2.660878 2.745524 3.372273 25 H 3.209038 4.150404 3.934283 4.603122 5.044642 26 H 2.768146 3.079356 2.488230 3.655925 3.940189 27 H 2.927864 4.223510 4.311231 5.013349 4.684167 28 H 3.185050 3.922443 3.615857 4.885153 4.284613 29 H 2.136010 2.753573 3.727510 2.522448 3.171932 30 H 2.135466 2.695178 3.717274 2.979066 2.531670 31 H 2.810996 4.198568 4.895660 4.732248 4.362815 32 H 2.780670 4.216796 4.873288 4.449439 4.751372 21 22 23 24 25 21 O 0.000000 22 C 1.426592 0.000000 23 C 2.311080 1.522094 0.000000 24 O 2.288851 2.294654 1.424408 0.000000 25 H 3.248080 2.203447 1.089590 2.046656 0.000000 26 H 2.800448 2.180255 1.096060 2.086416 1.782400 27 H 2.080572 1.096451 2.175840 2.775453 2.426170 28 H 2.055555 1.090810 2.201851 3.237597 2.806465 29 H 3.369005 4.236483 4.001643 2.643858 4.596682 30 H 2.737290 3.984042 4.346556 3.334300 5.146362 31 H 2.626130 3.132175 3.884137 3.339133 4.311337 32 H 3.237076 3.385607 3.430914 2.600670 3.569463 26 27 28 29 30 26 H 0.000000 27 H 3.064116 0.000000 28 H 2.431789 1.782476 0.000000 29 H 4.581442 4.463371 5.212880 0.000000 30 H 4.896726 4.223652 4.783695 1.746832 0.000000 31 H 4.821679 2.680737 4.009067 3.063364 2.504346 32 H 4.444256 2.977577 4.452832 2.532359 3.065954 31 32 31 H 0.000000 32 H 1.747126 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.237668 -0.308397 -0.071948 2 6 0 -1.081044 -1.061452 0.005854 3 8 0 -1.105583 -2.276688 0.071901 4 6 0 -2.370384 -0.281550 0.007711 5 6 0 -3.577545 -0.987823 -0.082443 6 6 0 -4.791763 -0.318912 -0.084112 7 6 0 -4.820351 1.070508 0.013289 8 6 0 -3.630064 1.782729 0.113641 9 6 0 -2.413044 1.112426 0.106234 10 1 0 -1.499338 1.685989 0.194223 11 1 0 -3.647944 2.862876 0.193459 12 1 0 -5.767789 1.596397 0.013894 13 1 0 -5.717156 -0.877695 -0.154882 14 1 0 -3.536450 -2.066470 -0.154067 15 6 0 1.461754 -1.209517 0.045674 16 6 0 2.787973 -0.452629 0.011573 17 6 0 3.982469 -1.399912 0.041055 18 1 0 4.913251 -0.832690 0.084556 19 1 0 3.926828 -2.053062 0.913291 20 1 0 3.997158 -2.013746 -0.860763 21 8 0 2.884251 0.366594 -1.169462 22 6 0 3.009395 1.732966 -0.778913 23 6 0 3.474335 1.638954 0.667380 24 8 0 2.825152 0.453475 1.116976 25 1 0 3.145131 2.467182 1.294173 26 1 0 4.563873 1.542660 0.737957 27 1 0 2.041595 2.242680 -0.854806 28 1 0 3.724855 2.222674 -1.440856 29 1 0 1.419781 -1.781321 0.973429 30 1 0 1.468332 -1.940933 -0.765418 31 1 0 0.265557 0.241236 -1.016855 32 1 0 0.255364 0.452827 0.717382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207767 0.2372735 0.2093595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.8059511465 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.42D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 6.67D-07 NBFU= 527 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002756 -0.000005 0.000924 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) = -730.903205616 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699682 0.003021847 -0.000871789 2 6 0.001950440 0.000634205 0.001883602 3 8 -0.001730041 0.000184901 -0.000772103 4 6 0.000330903 -0.000868104 -0.000147258 5 6 0.000661884 -0.001251135 -0.001631708 6 6 0.000235137 0.000374002 -0.000643083 7 6 -0.000118036 0.000400837 -0.000238858 8 6 -0.001056357 0.000094995 0.000513800 9 6 0.000803278 -0.000244167 -0.000661780 10 1 -0.000168265 -0.000695847 0.000135599 11 1 -0.000061299 0.000291009 0.000067060 12 1 0.000007285 0.000069821 0.000073192 13 1 -0.000179133 -0.000193394 0.000086066 14 1 0.000449668 -0.000249979 0.000061565 15 6 -0.001283559 -0.001226967 0.000538243 16 6 0.000565330 0.000402765 0.000971431 17 6 -0.000122744 0.000221860 -0.000297611 18 1 0.000081209 -0.000073553 0.000013003 19 1 0.000014146 0.000006111 0.000044505 20 1 -0.000065332 0.000071553 0.000038008 21 8 -0.000801597 0.000052691 0.000184616 22 6 -0.000120867 -0.000269634 -0.000108960 23 6 0.000074589 0.000315461 0.000388577 24 8 0.000100089 0.000034040 -0.001002432 25 1 0.000033283 0.000028426 -0.000071056 26 1 0.000015863 0.000003921 -0.000058276 27 1 0.000105535 -0.000294684 -0.000068457 28 1 0.000080167 0.000043941 -0.000231210 29 1 0.000623559 0.000499116 0.000283849 30 1 -0.000158028 0.000558767 0.000322561 31 1 -0.001353237 -0.000299232 0.000278357 32 1 0.000386449 -0.001643573 0.000920544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021847 RMS 0.000690632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025067 RMS 0.000520549 Search for a local minimum. Step number 6 out of a maximum of 184 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 5 6 DE= -1.58D-04 DEPred=-1.58D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.7570D+00 3.3187D-01 Trust test= 9.96D-01 RLast= 1.11D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00268 0.00412 0.00432 0.00477 Eigenvalues --- 0.00753 0.01047 0.01538 0.02090 0.02123 Eigenvalues --- 0.02154 0.02171 0.02179 0.02188 0.02202 Eigenvalues --- 0.02229 0.03338 0.03505 0.03741 0.04696 Eigenvalues --- 0.04872 0.05085 0.05108 0.05275 0.05670 Eigenvalues --- 0.05683 0.05729 0.06064 0.08063 0.08568 Eigenvalues --- 0.08991 0.09632 0.10358 0.11003 0.11110 Eigenvalues --- 0.11990 0.12318 0.12443 0.14708 0.15942 Eigenvalues --- 0.15970 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16068 0.19452 0.21416 0.21994 Eigenvalues --- 0.22002 0.22037 0.22074 0.23450 0.24977 Eigenvalues --- 0.25800 0.26843 0.27620 0.28429 0.29804 Eigenvalues --- 0.30036 0.30498 0.33337 0.33578 0.33728 Eigenvalues --- 0.34145 0.34435 0.34464 0.34527 0.34558 Eigenvalues --- 0.34582 0.34649 0.34689 0.35098 0.35261 Eigenvalues --- 0.35308 0.35395 0.35594 0.35650 0.37100 Eigenvalues --- 0.37789 0.40878 0.42062 0.42243 0.43645 Eigenvalues --- 0.45793 0.46323 0.47305 0.47632 0.71286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.50100215D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66105 -2.00000 -0.08727 0.42623 Iteration 1 RMS(Cart)= 0.15632646 RMS(Int)= 0.00726129 Iteration 2 RMS(Cart)= 0.01373317 RMS(Int)= 0.00022805 Iteration 3 RMS(Cart)= 0.00009730 RMS(Int)= 0.00022400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87347 -0.00143 -0.00141 -0.00341 -0.00481 2.86866 R2 2.88097 -0.00117 -0.00655 0.00368 -0.00288 2.87810 R3 2.06640 0.00124 0.00434 -0.00192 0.00242 2.06881 R4 2.07252 -0.00185 -0.00424 -0.00151 -0.00575 2.06677 R5 2.30032 -0.00167 0.00838 -0.01305 -0.00466 2.29566 R6 2.84757 -0.00303 -0.00643 -0.00519 -0.01162 2.83594 R7 2.64844 -0.00213 -0.00627 0.00178 -0.00449 2.64395 R8 2.64204 -0.00006 -0.00081 0.00093 0.00010 2.64214 R9 2.61969 0.00034 0.00125 -0.00086 0.00039 2.62008 R10 2.04431 0.00045 0.00165 -0.00039 0.00127 2.04558 R11 2.63262 0.00041 0.00189 -0.00111 0.00078 2.63341 R12 2.04719 0.00009 0.00073 -0.00047 0.00025 2.04745 R13 2.62809 -0.00025 -0.00083 0.00038 -0.00045 2.62763 R14 2.04771 0.00007 0.00072 -0.00063 0.00009 2.04780 R15 2.62563 0.00099 0.00417 -0.00198 0.00219 2.62782 R16 2.04703 0.00017 0.00117 -0.00078 0.00038 2.04741 R17 2.04543 -0.00014 0.00016 -0.00103 -0.00087 2.04456 R18 2.88634 0.00014 0.00197 -0.00252 -0.00055 2.88579 R19 2.06097 0.00081 0.00260 -0.00019 0.00241 2.06338 R20 2.06394 -0.00037 -0.00086 -0.00006 -0.00092 2.06303 R21 2.88147 -0.00015 -0.00123 0.00087 -0.00036 2.88111 R22 2.72228 0.00065 0.00221 -0.00064 0.00188 2.72416 R23 2.70193 0.00043 0.00305 -0.00175 0.00160 2.70353 R24 2.06144 -0.00001 0.00055 -0.00079 -0.00025 2.06119 R25 2.06188 0.00003 -0.00006 0.00019 0.00013 2.06200 R26 2.06169 -0.00004 -0.00012 0.00006 -0.00006 2.06163 R27 2.69587 -0.00002 -0.00120 0.00113 -0.00019 2.69568 R28 2.87634 0.00026 0.00082 0.00027 0.00071 2.87706 R29 2.07199 -0.00027 -0.00090 0.00007 -0.00083 2.07116 R30 2.06133 0.00012 0.00066 -0.00041 0.00025 2.06158 R31 2.69174 -0.00018 -0.00137 0.00082 -0.00065 2.69109 R32 2.05903 0.00003 0.00053 -0.00039 0.00015 2.05917 R33 2.07125 0.00005 0.00083 -0.00071 0.00012 2.07137 A1 1.98194 -0.00161 -0.01590 0.00759 -0.00796 1.97397 A2 1.89153 -0.00005 -0.00000 -0.00232 -0.00253 1.88900 A3 1.89749 0.00067 0.00482 -0.00615 -0.00105 1.89643 A4 1.92121 0.00075 0.00355 -0.00107 0.00243 1.92364 A5 1.91960 0.00039 0.00220 0.00146 0.00440 1.92400 A6 1.84692 -0.00004 0.00592 -0.00015 0.00548 1.85240 A7 2.11142 0.00097 0.00871 -0.00716 0.00149 2.11291 A8 2.07807 -0.00169 -0.01427 0.01096 -0.00337 2.07470 A9 2.09368 0.00073 0.00588 -0.00392 0.00190 2.09558 A10 2.06701 -0.00122 -0.00636 0.00003 -0.00634 2.06067 A11 2.14389 0.00024 0.00400 -0.00137 0.00262 2.14651 A12 2.07226 0.00098 0.00238 0.00138 0.00374 2.07600 A13 2.10755 -0.00060 -0.00259 -0.00059 -0.00318 2.10437 A14 2.06464 0.00008 -0.00216 0.00258 0.00041 2.06505 A15 2.11100 0.00052 0.00478 -0.00199 0.00277 2.11377 A16 2.09339 0.00050 0.00329 -0.00121 0.00209 2.09548 A17 2.09368 -0.00026 -0.00155 0.00055 -0.00101 2.09268 A18 2.09609 -0.00023 -0.00175 0.00069 -0.00107 2.09503 A19 2.09237 -0.00016 -0.00191 0.00192 0.00002 2.09239 A20 2.09671 0.00004 0.00089 -0.00145 -0.00056 2.09615 A21 2.09410 0.00013 0.00102 -0.00048 0.00054 2.09464 A22 2.09697 -0.00052 -0.00191 0.00019 -0.00172 2.09524 A23 2.09653 0.00007 -0.00081 0.00056 -0.00025 2.09628 A24 2.08967 0.00045 0.00273 -0.00075 0.00198 2.09166 A25 2.10378 -0.00019 0.00069 -0.00164 -0.00090 2.10288 A26 2.10402 -0.00029 -0.00413 0.00270 -0.00136 2.10265 A27 2.07525 0.00048 0.00326 -0.00093 0.00240 2.07765 A28 1.98509 0.00051 0.00620 -0.00271 0.00348 1.98857 A29 1.92264 -0.00031 -0.00652 0.00268 -0.00381 1.91883 A30 1.92130 -0.00044 -0.00578 0.00225 -0.00351 1.91779 A31 1.88833 -0.00005 0.00220 -0.00180 0.00037 1.88870 A32 1.88604 0.00017 0.00437 -0.00167 0.00267 1.88870 A33 1.85548 0.00012 -0.00065 0.00139 0.00078 1.85626 A34 1.95187 -0.00028 -0.00201 0.00077 -0.00104 1.95082 A35 1.93707 0.00011 0.00598 -0.00532 0.00044 1.93752 A36 1.89585 0.00055 0.00923 -0.00475 0.00435 1.90020 A37 1.89314 0.00001 -0.00613 0.00482 -0.00148 1.89166 A38 1.93733 -0.00021 -0.00575 0.00415 -0.00184 1.93549 A39 1.84596 -0.00016 -0.00146 0.00029 -0.00044 1.84553 A40 1.92427 0.00020 0.00158 -0.00054 0.00104 1.92530 A41 1.92559 -0.00003 -0.00139 0.00139 -0.00001 1.92558 A42 1.92208 -0.00017 -0.00160 0.00049 -0.00110 1.92097 A43 1.89959 -0.00004 0.00075 -0.00055 0.00020 1.89978 A44 1.89023 -0.00000 0.00088 -0.00063 0.00025 1.89048 A45 1.90146 0.00005 -0.00017 -0.00020 -0.00037 1.90109 A46 1.90297 0.00000 -0.00071 0.00047 0.00139 1.90436 A47 1.80058 0.00006 0.00028 0.00082 0.00158 1.80216 A48 1.92717 -0.00015 -0.00113 -0.00025 -0.00154 1.92563 A49 1.89800 0.00012 0.00095 0.00043 0.00122 1.89922 A50 1.94347 0.00011 0.00016 -0.00008 -0.00003 1.94344 A51 1.98667 -0.00017 -0.00071 -0.00041 -0.00122 1.98546 A52 1.90523 0.00003 0.00041 -0.00043 0.00003 1.90526 A53 1.78453 0.00015 0.00187 0.00047 0.00268 1.78721 A54 1.99037 0.00010 0.00066 -0.00019 0.00025 1.99061 A55 1.95008 -0.00012 -0.00179 0.00055 -0.00117 1.94891 A56 1.88952 -0.00002 0.00087 0.00036 0.00111 1.89063 A57 1.93864 -0.00007 -0.00059 -0.00107 -0.00177 1.93686 A58 1.90718 -0.00002 -0.00080 -0.00015 -0.00091 1.90627 A59 1.87052 0.00010 0.00183 -0.00089 0.00237 1.87289 D1 -0.07420 -0.00004 0.10521 0.01323 0.11814 0.04394 D2 3.06184 0.00067 0.13272 -0.01048 0.12195 -3.09940 D3 2.06639 -0.00021 0.09895 0.01527 0.11410 2.18049 D4 -1.08076 0.00050 0.12646 -0.00844 0.11791 -0.96285 D5 -2.21709 0.00006 0.10758 0.01068 0.11867 -2.09841 D6 0.91896 0.00077 0.13509 -0.01303 0.12248 1.04144 D7 -3.11027 -0.00025 -0.00868 -0.00744 -0.01611 -3.12638 D8 -0.98703 -0.00019 -0.00637 -0.00968 -0.01601 -1.00305 D9 1.05363 -0.00050 -0.01434 -0.00504 -0.01939 1.03424 D10 1.04878 0.00040 -0.00011 -0.00895 -0.00908 1.03969 D11 -3.11116 0.00046 0.00220 -0.01119 -0.00899 -3.12015 D12 -1.07050 0.00015 -0.00577 -0.00655 -0.01237 -1.08287 D13 -0.97961 -0.00022 -0.01082 -0.00899 -0.01981 -0.99942 D14 1.14363 -0.00016 -0.00851 -0.01124 -0.01972 1.12391 D15 -3.09889 -0.00046 -0.01648 -0.00660 -0.02310 -3.12199 D16 3.00982 0.00001 0.14784 0.03225 0.18010 -3.09326 D17 -0.14105 0.00022 0.15701 0.03757 0.19458 0.05353 D18 -0.13726 0.00071 0.17510 0.00878 0.18386 0.04660 D19 2.99504 0.00092 0.18426 0.01409 0.19835 -3.08979 D20 3.14094 -0.00001 -0.00087 0.00276 0.00191 -3.14034 D21 -0.00435 0.00014 0.00777 0.00076 0.00853 0.00418 D22 0.00825 -0.00021 -0.00966 -0.00232 -0.01198 -0.00373 D23 -3.13704 -0.00006 -0.00102 -0.00432 -0.00535 3.14079 D24 -3.13294 -0.00011 -0.00188 -0.00841 -0.01028 3.13996 D25 -0.00883 0.00019 0.00724 0.00081 0.00807 -0.00075 D26 -0.00066 0.00009 0.00736 -0.00308 0.00427 0.00362 D27 3.12346 0.00039 0.01648 0.00613 0.02263 -3.13710 D28 -0.00726 0.00013 0.00333 0.00508 0.00840 0.00114 D29 3.14102 -0.00001 -0.00078 0.00148 0.00069 -3.14148 D30 3.13813 -0.00002 -0.00552 0.00713 0.00160 3.13973 D31 0.00323 -0.00016 -0.00963 0.00352 -0.00611 -0.00289 D32 -0.00139 0.00007 0.00543 -0.00242 0.00300 0.00161 D33 -3.13986 -0.00004 -0.00022 -0.00221 -0.00243 3.14090 D34 3.13350 0.00021 0.00954 0.00119 0.01073 -3.13895 D35 -0.00497 0.00010 0.00389 0.00140 0.00530 0.00033 D36 0.00893 -0.00020 -0.00772 -0.00294 -0.01066 -0.00172 D37 -3.13743 -0.00007 -0.00278 -0.00205 -0.00481 3.14095 D38 -3.13578 -0.00008 -0.00207 -0.00316 -0.00523 -3.14101 D39 0.00105 0.00004 0.00287 -0.00226 0.00062 0.00166 D40 -0.00790 0.00011 0.00124 0.00573 0.00698 -0.00092 D41 -3.13229 -0.00018 -0.00775 -0.00337 -0.01108 3.13981 D42 3.13845 -0.00001 -0.00368 0.00484 0.00115 3.13960 D43 0.01405 -0.00031 -0.01267 -0.00426 -0.01691 -0.00286 D44 -3.07712 -0.00003 -0.00400 -0.00350 -0.00752 -3.08463 D45 -0.96041 -0.00013 -0.00907 -0.00052 -0.00982 -0.97023 D46 1.06194 0.00005 -0.00180 -0.00595 -0.00753 1.05442 D47 1.06387 0.00006 -0.00146 -0.00379 -0.00525 1.05862 D48 -3.10260 -0.00004 -0.00653 -0.00081 -0.00756 -3.11016 D49 -1.08025 0.00014 0.00074 -0.00625 -0.00526 -1.08551 D50 -0.93831 -0.00013 -0.00406 -0.00365 -0.00773 -0.94604 D51 1.17840 -0.00023 -0.00913 -0.00067 -0.01004 1.16836 D52 -3.08244 -0.00005 -0.00186 -0.00611 -0.00774 -3.09018 D53 -3.07440 -0.00014 -0.00035 -0.00085 -0.00121 -3.07561 D54 -0.97569 -0.00008 0.00070 -0.00099 -0.00030 -0.97600 D55 1.12394 -0.00015 -0.00143 -0.00004 -0.00148 1.12246 D56 1.06686 -0.00010 -0.00234 0.00202 -0.00007 1.06679 D57 -3.11762 -0.00004 -0.00129 0.00187 0.00084 -3.11678 D58 -1.01799 -0.00011 -0.00342 0.00283 -0.00034 -1.01832 D59 -0.95403 0.00021 0.00606 -0.00347 0.00234 -0.95169 D60 1.14467 0.00027 0.00712 -0.00362 0.00325 1.14793 D61 -3.03888 0.00020 0.00498 -0.00267 0.00208 -3.03680 D62 2.07693 0.00054 0.00115 0.00504 0.00607 2.08299 D63 -2.05540 0.00026 -0.00171 0.00581 0.00405 -2.05135 D64 0.02395 -0.00007 -0.01228 0.01329 0.00091 0.02485 D65 -2.49186 -0.00014 0.00393 -0.00058 0.00327 -2.48859 D66 1.63845 -0.00002 0.00396 -0.00104 0.00283 1.64128 D67 -0.41143 0.00018 0.01500 -0.00910 0.00579 -0.40564 D68 0.33935 -0.00011 0.00490 -0.01185 -0.00695 0.33240 D69 -1.73904 -0.00020 0.00510 -0.01208 -0.00706 -1.74611 D70 2.45412 -0.00022 0.00469 -0.01168 -0.00693 2.44719 D71 -0.57409 0.00013 0.00390 0.00620 0.01005 -0.56404 D72 -2.60932 0.00002 0.00142 0.00557 0.00698 -2.60235 D73 1.50037 0.00008 0.00343 0.00547 0.00896 1.50933 D74 1.49297 0.00004 0.00280 0.00633 0.00913 1.50210 D75 -0.54226 -0.00006 0.00033 0.00570 0.00605 -0.53621 D76 -2.71576 -0.00001 0.00234 0.00560 0.00804 -2.70772 D77 -2.62755 0.00004 0.00293 0.00538 0.00821 -2.61933 D78 1.62041 -0.00007 0.00045 0.00475 0.00514 1.62555 D79 -0.55309 -0.00002 0.00246 0.00465 0.00712 -0.54596 D80 0.60859 -0.00019 -0.01181 0.00190 -0.00958 0.59901 D81 2.71524 -0.00002 -0.00970 0.00208 -0.00741 2.70783 D82 -1.47393 -0.00010 -0.01048 0.00149 -0.00889 -1.48283 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.641253 0.001800 NO RMS Displacement 0.161032 0.001200 NO Predicted change in Energy=-3.462098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163073 0.158633 0.020917 2 6 0 0.164127 0.310587 1.531321 3 8 0 0.962885 -0.290904 2.221216 4 6 0 -0.842080 1.223709 2.168428 5 6 0 -0.788272 1.396967 3.555737 6 6 0 -1.693645 2.227470 4.198317 7 6 0 -2.669454 2.897852 3.463242 8 6 0 -2.734830 2.730943 2.084362 9 6 0 -1.826662 1.898071 1.439947 10 1 0 -1.893452 1.778763 0.366686 11 1 0 -3.492401 3.249928 1.509394 12 1 0 -3.377795 3.546603 3.964913 13 1 0 -1.642018 2.353830 5.273146 14 1 0 -0.022423 0.869465 4.109780 15 6 0 1.196855 -0.841479 -0.479749 16 6 0 1.226619 -0.993724 -1.998943 17 6 0 2.220450 -2.062101 -2.440896 18 1 0 2.271447 -2.104608 -3.529608 19 1 0 3.214617 -1.840018 -2.049804 20 1 0 1.906252 -3.040278 -2.073928 21 8 0 -0.075205 -1.345000 -2.508816 22 6 0 -0.514782 -0.328156 -3.407529 23 6 0 0.774455 0.392560 -3.776792 24 8 0 1.544243 0.272239 -2.584775 25 1 0 0.644105 1.452179 -3.994951 26 1 0 1.280353 -0.090101 -4.620942 27 1 0 -1.218749 0.345392 -2.905534 28 1 0 -1.013187 -0.799636 -4.255733 29 1 0 2.193589 -0.544932 -0.146866 30 1 0 1.005995 -1.823235 -0.042082 31 1 0 -0.840761 -0.146248 -0.291949 32 1 0 0.336903 1.139952 -0.429579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518029 0.000000 3 O 2.383926 1.214810 0.000000 4 C 2.599331 1.500716 2.356849 0.000000 5 C 3.864386 2.487075 2.774239 1.399121 0.000000 6 C 5.017784 3.773410 4.160323 2.419328 1.386487 7 C 5.232220 4.295979 4.990459 2.796175 2.408331 8 C 4.390037 3.816795 4.777383 2.421018 2.780922 9 C 2.999722 2.547880 3.630918 1.398161 2.409549 10 H 2.640771 2.783081 3.985155 2.158644 3.396650 11 H 5.013397 4.691524 5.735308 3.400602 3.864362 12 H 6.290564 5.379534 6.050491 3.879826 3.390279 13 H 5.971863 4.630146 4.805665 3.399463 2.143353 14 H 4.154334 2.644919 2.425688 2.136860 1.082473 15 C 1.523022 2.537358 2.766422 3.928753 5.023596 16 C 2.557125 3.910611 4.286404 5.153979 6.374139 17 C 3.901921 5.063262 5.143335 6.435954 7.548322 18 H 4.708899 5.990574 6.170401 7.296531 8.474965 19 H 4.194569 5.172528 5.070667 6.605807 7.610734 20 H 4.202390 5.221218 5.186257 6.613055 7.657854 21 O 2.952497 4.372751 4.956002 5.391009 6.693702 22 C 3.528553 5.026046 5.819592 5.797129 7.178991 23 C 3.853713 5.343714 6.039763 6.216883 7.564187 24 O 2.951299 4.341479 4.873670 5.403034 6.664197 25 H 4.246392 5.663328 6.463798 6.344146 7.685547 26 H 4.780904 6.265529 6.852462 7.233697 8.564383 27 H 3.241670 4.647498 5.607849 5.163179 6.560422 28 H 4.537797 6.009048 6.790769 6.737436 8.117556 29 H 2.155493 2.768924 2.680854 4.207607 5.135342 30 H 2.154597 2.781642 2.733572 4.193519 5.151058 31 H 1.094770 2.131387 3.096783 2.816069 4.145957 32 H 1.093687 2.136077 3.076673 2.854235 4.149074 6 7 8 9 10 6 C 0.000000 7 C 1.393538 0.000000 8 C 2.409638 1.390483 0.000000 9 C 2.781151 2.409063 1.390581 0.000000 10 H 3.862985 3.382779 2.136580 1.081935 0.000000 11 H 3.392823 2.149121 1.083442 2.146398 2.454943 12 H 2.151964 1.083651 2.148297 3.391036 4.275017 13 H 1.083462 2.151124 3.391872 3.864612 4.946440 14 H 2.155227 3.396931 3.863233 3.382502 4.282327 15 C 6.297439 6.669192 5.898730 4.509104 4.139096 16 C 7.570341 7.756237 6.799970 5.432399 4.797679 17 C 8.820414 9.130780 8.246577 6.864621 6.289590 18 H 9.706168 9.916505 8.942149 7.583694 6.899860 19 H 8.926058 9.352186 8.566267 7.180958 6.710243 20 H 8.947038 9.319803 8.493410 7.118234 6.604355 21 O 7.769654 7.771576 6.692100 5.401651 4.618704 22 C 8.109860 7.890325 6.666900 5.493190 4.537018 23 C 8.547560 8.399708 7.220543 6.020526 5.119346 24 O 7.766414 7.824806 6.793860 5.495882 4.774776 25 H 8.555453 8.288201 7.071808 5.986787 5.056652 26 H 9.591410 9.480658 8.309097 7.095121 6.200172 27 H 7.364268 7.012910 5.734842 4.654414 3.635547 28 H 9.005407 8.717638 7.458273 6.354536 5.365609 29 H 6.455805 6.966694 6.324480 4.964741 4.729397 30 H 6.455792 6.934326 6.265467 4.905963 4.642011 31 H 5.150188 5.168377 4.184804 2.854944 2.290769 32 H 5.169453 5.223260 4.276294 2.958189 2.452876 11 12 13 14 15 11 H 0.000000 12 H 2.476030 0.000000 13 H 4.288675 2.479335 0.000000 14 H 4.946651 4.294948 2.485930 0.000000 15 C 6.533408 7.741945 7.166938 5.047549 0.000000 16 C 7.251631 8.796748 8.504027 6.507540 1.527094 17 C 8.744090 10.189814 9.691519 7.519037 2.526611 18 H 9.342620 10.955272 10.615148 8.512767 3.471583 19 H 9.141090 10.423647 9.736573 7.467275 2.744725 20 H 9.030633 10.381511 9.780906 7.565985 2.807021 21 O 6.995470 8.760368 8.757578 6.979431 2.447199 22 C 6.770895 8.807014 9.155207 7.628017 3.430029 23 C 7.369828 9.333979 9.570125 7.941063 3.545669 24 O 7.141192 8.823057 8.731105 6.901318 2.406695 25 H 7.116206 9.160880 9.588375 8.152943 4.233562 26 H 8.456713 10.423094 10.602171 8.879387 4.209635 27 H 5.753035 7.881134 8.432306 7.135859 3.623292 28 H 7.468745 9.594800 10.056804 8.587743 4.375396 29 H 7.033821 8.042867 7.245083 5.003026 1.091893 30 H 6.955546 8.006796 7.260268 5.054328 1.091707 31 H 4.670122 6.180176 6.153266 4.590923 2.161133 32 H 4.782801 6.237188 6.157166 4.561585 2.160580 16 17 18 19 20 16 C 0.000000 17 C 1.524616 0.000000 18 H 2.160710 1.090735 0.000000 19 H 2.161235 1.091165 1.774654 0.000000 20 H 2.157756 1.090970 1.768573 1.775676 0.000000 21 O 1.441566 2.406009 2.669419 3.358372 2.643722 22 C 2.336573 3.379710 3.306623 4.247065 3.872403 23 C 2.299344 3.146567 2.921975 3.731123 3.995634 24 O 1.430645 2.434564 2.659124 2.745537 3.371170 25 H 3.210266 4.153326 3.938975 4.607569 5.046337 26 H 2.773860 3.086287 2.496300 3.662559 3.947477 27 H 2.931717 4.223743 4.309692 5.016276 4.681877 28 H 3.185515 3.917125 3.608190 4.880865 4.278303 29 H 2.136968 2.750472 3.725802 2.518118 3.165894 30 H 2.136836 2.699308 3.720669 2.984835 2.533783 31 H 2.811779 4.202318 4.899332 4.733392 4.370005 32 H 2.794114 4.224487 4.886698 4.448212 4.758263 21 22 23 24 25 21 O 0.000000 22 C 1.426494 0.000000 23 C 2.312748 1.522472 0.000000 24 O 2.289944 2.297168 1.424062 0.000000 25 H 3.248110 2.204014 1.089668 2.047218 0.000000 26 H 2.805956 2.179806 1.096123 2.084923 1.781939 27 H 2.079064 1.096009 2.175817 2.782510 2.425290 28 H 2.056442 1.090941 2.201451 3.237509 2.808077 29 H 3.371400 4.244312 4.008640 2.651946 4.604032 30 H 2.735411 3.984250 4.348726 3.338564 5.146306 31 H 2.633929 3.137863 3.878578 3.334730 4.297908 32 H 3.266198 3.427666 3.457439 2.618294 3.592176 26 27 28 29 30 26 H 0.000000 27 H 3.062318 0.000000 28 H 2.428404 1.782241 0.000000 29 H 4.588924 4.477385 5.218340 0.000000 30 H 4.903568 4.225138 4.783273 1.747975 0.000000 31 H 4.821043 2.686152 4.020973 3.063867 2.507035 32 H 4.468854 3.030138 4.497133 2.523102 3.062403 31 32 31 H 0.000000 32 H 1.749328 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.229839 -0.287905 -0.004564 2 6 0 -1.083349 -1.049300 0.010472 3 8 0 -1.103511 -2.263822 0.027563 4 6 0 -2.369442 -0.275934 0.006197 5 6 0 -3.568811 -0.992614 0.079841 6 6 0 -4.787082 -0.330679 0.078102 7 6 0 -4.825723 1.060200 0.001228 8 6 0 -3.640378 1.783033 -0.075682 9 6 0 -2.418549 1.119072 -0.073800 10 1 0 -1.506360 1.697546 -0.135957 11 1 0 -3.666227 2.864475 -0.136189 12 1 0 -5.777573 1.578155 -0.000829 13 1 0 -5.709280 -0.896479 0.135649 14 1 0 -3.518974 -2.072227 0.140668 15 6 0 1.448640 -1.199679 -0.057377 16 6 0 2.781140 -0.453737 -0.052032 17 6 0 3.963427 -1.406938 -0.186417 18 1 0 4.902888 -0.857658 -0.112873 19 1 0 3.933544 -2.161361 0.601360 20 1 0 3.933241 -1.906333 -1.155906 21 8 0 2.842852 0.501908 -1.129550 22 6 0 3.006998 1.810041 -0.584823 23 6 0 3.519900 1.540132 0.823013 24 8 0 2.877754 0.312456 1.152277 25 1 0 3.222033 2.289811 1.555565 26 1 0 4.610312 1.430058 0.842254 27 1 0 2.046545 2.337663 -0.565277 28 1 0 3.708211 2.365717 -1.209063 29 1 0 1.437903 -1.885294 0.792357 30 1 0 1.408944 -1.820942 -0.954193 31 1 0 0.224608 0.386974 -0.866556 32 1 0 0.273767 0.351411 0.881719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272525 0.2370445 0.2092845 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1074.2552225161 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.53D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 8.81D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.018948 -0.001228 0.000557 Ang= -2.18 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) = -730.903433157 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129793 -0.000964467 -0.000625440 2 6 -0.000451844 0.000652201 -0.000795531 3 8 0.001870312 -0.001281779 0.001368432 4 6 -0.000642877 0.000148619 0.000200641 5 6 0.000028700 0.000397975 0.000144342 6 6 -0.000155814 0.000064528 0.000080106 7 6 -0.000032600 -0.000190342 0.000128669 8 6 0.000109664 0.000028261 -0.000157049 9 6 0.000174453 0.000353750 0.000095063 10 1 0.000197892 -0.000057702 -0.000173836 11 1 -0.000077568 -0.000064348 0.000022986 12 1 0.000019460 0.000045686 0.000033132 13 1 -0.000003256 0.000116952 0.000046285 14 1 -0.000171709 -0.000066430 -0.000112840 15 6 0.000050581 0.000288949 -0.000217947 16 6 0.000331798 0.000080316 -0.000271989 17 6 0.000062336 0.000066799 -0.000064438 18 1 0.000022366 -0.000037771 -0.000050178 19 1 -0.000010149 0.000009059 -0.000012381 20 1 -0.000008346 -0.000014309 0.000007016 21 8 -0.000542946 0.000235870 0.000330100 22 6 0.000111076 -0.000132516 0.000223346 23 6 0.000353144 -0.000245771 0.000073817 24 8 -0.000288591 0.000012764 0.000218990 25 1 0.000011937 -0.000001883 0.000076548 26 1 -0.000015503 0.000026546 -0.000119746 27 1 -0.000142265 -0.000061367 -0.000012640 28 1 0.000115703 0.000014656 -0.000140382 29 1 -0.000113534 -0.000108181 -0.000027070 30 1 0.000068433 -0.000000556 0.000039109 31 1 0.000291904 -0.000123902 -0.000502438 32 1 -0.000032965 0.000808392 0.000195324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870312 RMS 0.000386337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641411 RMS 0.000297839 Search for a local minimum. Step number 7 out of a maximum of 184 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 5 6 7 DE= -2.28D-04 DEPred=-3.46D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 3.7570D+00 1.4539D+00 Trust test= 6.57D-01 RLast= 4.85D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00289 0.00414 0.00432 0.00477 Eigenvalues --- 0.00754 0.01047 0.01556 0.02093 0.02118 Eigenvalues --- 0.02154 0.02166 0.02180 0.02187 0.02203 Eigenvalues --- 0.02231 0.03487 0.03568 0.03657 0.04682 Eigenvalues --- 0.04872 0.05073 0.05115 0.05258 0.05675 Eigenvalues --- 0.05681 0.05730 0.06064 0.08051 0.08575 Eigenvalues --- 0.09009 0.09571 0.10365 0.11010 0.11116 Eigenvalues --- 0.11980 0.12377 0.12686 0.14686 0.15921 Eigenvalues --- 0.15965 0.15993 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.16062 0.19488 0.21197 0.21995 Eigenvalues --- 0.21999 0.22033 0.22069 0.23554 0.24965 Eigenvalues --- 0.25575 0.27275 0.28145 0.28447 0.29804 Eigenvalues --- 0.29993 0.30499 0.33392 0.33709 0.33793 Eigenvalues --- 0.34145 0.34435 0.34457 0.34527 0.34558 Eigenvalues --- 0.34583 0.34649 0.34689 0.35105 0.35258 Eigenvalues --- 0.35302 0.35386 0.35575 0.35662 0.37049 Eigenvalues --- 0.37749 0.40885 0.42046 0.42284 0.43631 Eigenvalues --- 0.45803 0.46327 0.47217 0.47620 0.70602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.35329538D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82942 0.71998 -0.44819 -0.23177 0.13056 Iteration 1 RMS(Cart)= 0.05411174 RMS(Int)= 0.00080462 Iteration 2 RMS(Cart)= 0.00139846 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86866 0.00089 -0.00061 0.00299 0.00238 2.87104 R2 2.87810 -0.00010 -0.00115 0.00051 -0.00063 2.87746 R3 2.06881 -0.00009 0.00227 -0.00165 0.00062 2.06944 R4 2.06677 0.00064 -0.00043 0.00103 0.00060 2.06737 R5 2.29566 0.00264 0.00322 0.00040 0.00361 2.29927 R6 2.83594 0.00098 0.00120 0.00189 0.00310 2.83904 R7 2.64395 0.00023 -0.00050 0.00054 0.00004 2.64400 R8 2.64214 -0.00010 -0.00052 0.00047 -0.00005 2.64209 R9 2.62008 0.00020 0.00019 0.00024 0.00043 2.62051 R10 2.04558 -0.00015 0.00002 -0.00020 -0.00019 2.04539 R11 2.63341 -0.00009 0.00032 -0.00043 -0.00011 2.63330 R12 2.04745 0.00006 0.00002 0.00016 0.00019 2.04763 R13 2.62763 0.00012 0.00012 0.00004 0.00016 2.62780 R14 2.04780 0.00003 0.00012 -0.00001 0.00011 2.04791 R15 2.62782 -0.00004 0.00004 0.00011 0.00015 2.62796 R16 2.04741 0.00001 0.00016 -0.00005 0.00011 2.04752 R17 2.04456 0.00017 0.00073 -0.00048 0.00025 2.04481 R18 2.88579 -0.00025 0.00081 -0.00149 -0.00067 2.88512 R19 2.06338 -0.00014 0.00016 -0.00016 0.00000 2.06338 R20 2.06303 0.00000 -0.00036 0.00009 -0.00026 2.06276 R21 2.88111 0.00006 0.00001 0.00043 0.00044 2.88155 R22 2.72416 0.00019 0.00019 0.00044 0.00061 2.72477 R23 2.70353 -0.00029 -0.00072 -0.00039 -0.00111 2.70242 R24 2.06119 0.00005 0.00025 -0.00007 0.00018 2.06137 R25 2.06200 -0.00001 -0.00001 0.00002 0.00002 2.06202 R26 2.06163 0.00002 -0.00008 0.00008 0.00000 2.06164 R27 2.69568 -0.00022 0.00022 -0.00028 -0.00008 2.69561 R28 2.87706 0.00009 0.00034 0.00036 0.00071 2.87777 R29 2.07116 0.00005 0.00001 0.00002 0.00004 2.07119 R30 2.06158 0.00005 0.00020 0.00003 0.00023 2.06181 R31 2.69109 -0.00023 0.00015 -0.00067 -0.00051 2.69058 R32 2.05917 -0.00002 -0.00010 0.00000 -0.00009 2.05908 R33 2.07137 0.00007 0.00005 0.00013 0.00018 2.07155 A1 1.97397 -0.00002 -0.00075 -0.00029 -0.00106 1.97291 A2 1.88900 0.00052 -0.00736 0.00875 0.00133 1.89033 A3 1.89643 -0.00048 0.00941 -0.00893 0.00052 1.89695 A4 1.92364 -0.00032 -0.00083 0.00001 -0.00093 1.92271 A5 1.92400 0.00031 0.00068 -0.00036 0.00039 1.92439 A6 1.85240 -0.00001 -0.00113 0.00092 -0.00016 1.85224 A7 2.11291 0.00044 0.00302 -0.00141 0.00157 2.11447 A8 2.07470 -0.00122 -0.00464 0.00115 -0.00354 2.07116 A9 2.09558 0.00078 0.00175 0.00026 0.00197 2.09755 A10 2.06067 0.00091 0.00250 -0.00036 0.00214 2.06281 A11 2.14651 -0.00078 -0.00262 0.00108 -0.00154 2.14497 A12 2.07600 -0.00013 0.00013 -0.00071 -0.00059 2.07541 A13 2.10437 0.00006 -0.00020 0.00059 0.00038 2.10475 A14 2.06505 -0.00009 -0.00028 -0.00042 -0.00071 2.06434 A15 2.11377 0.00004 0.00049 -0.00015 0.00033 2.11409 A16 2.09548 -0.00006 0.00026 -0.00032 -0.00005 2.09543 A17 2.09268 0.00011 -0.00036 0.00073 0.00037 2.09305 A18 2.09503 -0.00004 0.00009 -0.00041 -0.00032 2.09471 A19 2.09239 0.00002 -0.00038 0.00023 -0.00015 2.09225 A20 2.09615 -0.00004 0.00054 -0.00056 -0.00002 2.09613 A21 2.09464 0.00002 -0.00017 0.00034 0.00017 2.09481 A22 2.09524 0.00000 -0.00012 0.00008 -0.00005 2.09520 A23 2.09628 -0.00002 0.00000 -0.00020 -0.00019 2.09609 A24 2.09166 0.00002 0.00012 0.00012 0.00024 2.09190 A25 2.10288 0.00012 0.00029 0.00016 0.00046 2.10334 A26 2.10265 -0.00025 -0.00106 -0.00013 -0.00116 2.10149 A27 2.07765 0.00013 0.00070 -0.00003 0.00070 2.07835 A28 1.98857 -0.00008 -0.00129 0.00090 -0.00039 1.98818 A29 1.91883 0.00004 0.00073 -0.00029 0.00045 1.91928 A30 1.91779 0.00004 0.00046 -0.00031 0.00015 1.91794 A31 1.88870 0.00004 0.00021 0.00002 0.00023 1.88893 A32 1.88870 0.00001 0.00107 -0.00078 0.00029 1.88900 A33 1.85626 -0.00005 -0.00120 0.00043 -0.00076 1.85551 A34 1.95082 0.00014 -0.00019 0.00064 0.00043 1.95125 A35 1.93752 -0.00015 -0.00038 -0.00127 -0.00164 1.93588 A36 1.90020 -0.00009 0.00136 -0.00164 -0.00026 1.89993 A37 1.89166 0.00004 -0.00009 0.00124 0.00115 1.89281 A38 1.93549 -0.00005 -0.00013 0.00047 0.00035 1.93584 A39 1.84553 0.00011 -0.00063 0.00056 -0.00007 1.84546 A40 1.92530 0.00006 0.00104 -0.00008 0.00096 1.92626 A41 1.92558 -0.00002 -0.00034 0.00025 -0.00009 1.92549 A42 1.92097 -0.00001 -0.00044 0.00007 -0.00037 1.92060 A43 1.89978 -0.00002 -0.00009 -0.00009 -0.00018 1.89960 A44 1.89048 -0.00002 -0.00034 0.00000 -0.00034 1.89015 A45 1.90109 0.00001 0.00017 -0.00016 0.00001 1.90110 A46 1.90436 -0.00015 0.00003 -0.00022 -0.00029 1.90407 A47 1.80216 0.00002 0.00051 0.00055 0.00103 1.80318 A48 1.92563 -0.00004 -0.00135 0.00040 -0.00095 1.92468 A49 1.89922 0.00005 0.00082 -0.00009 0.00075 1.89996 A50 1.94344 0.00009 0.00032 0.00047 0.00080 1.94424 A51 1.98546 -0.00013 -0.00029 -0.00114 -0.00143 1.98403 A52 1.90526 0.00001 -0.00003 -0.00013 -0.00016 1.90510 A53 1.78721 0.00002 -0.00078 0.00080 0.00001 1.78722 A54 1.99061 -0.00005 0.00060 -0.00076 -0.00016 1.99045 A55 1.94891 0.00004 -0.00013 0.00038 0.00025 1.94916 A56 1.89063 -0.00006 -0.00024 -0.00040 -0.00063 1.89000 A57 1.93686 0.00006 0.00056 0.00021 0.00076 1.93763 A58 1.90627 -0.00000 -0.00003 -0.00018 -0.00021 1.90607 A59 1.87289 -0.00005 -0.00226 0.00025 -0.00203 1.87086 D1 0.04394 -0.00006 -0.04595 -0.00496 -0.05098 -0.00704 D2 -3.09940 -0.00019 -0.03655 -0.00913 -0.04574 3.13805 D3 2.18049 -0.00011 -0.05309 0.00112 -0.05192 2.12857 D4 -0.96285 -0.00024 -0.04368 -0.00305 -0.04667 -1.00952 D5 -2.09841 -0.00010 -0.05332 0.00216 -0.05114 -2.14955 D6 1.04144 -0.00023 -0.04391 -0.00201 -0.04590 0.99554 D7 -3.12638 0.00024 -0.01353 0.00395 -0.00958 -3.13596 D8 -1.00305 0.00027 -0.01363 0.00440 -0.00923 -1.01228 D9 1.03424 0.00025 -0.01436 0.00457 -0.00980 1.02444 D10 1.03969 -0.00019 -0.00275 -0.00713 -0.00989 1.02980 D11 -3.12015 -0.00016 -0.00285 -0.00669 -0.00954 -3.12969 D12 -1.08287 -0.00018 -0.00358 -0.00652 -0.01011 -1.09298 D13 -0.99942 -0.00017 -0.00133 -0.00805 -0.00937 -1.00879 D14 1.12391 -0.00014 -0.00142 -0.00761 -0.00902 1.11489 D15 -3.12199 -0.00015 -0.00215 -0.00744 -0.00959 -3.13158 D16 -3.09326 -0.00005 -0.04293 0.00423 -0.03870 -3.13196 D17 0.05353 -0.00019 -0.04622 0.00222 -0.04399 0.00954 D18 0.04660 -0.00018 -0.03361 0.00011 -0.03351 0.01309 D19 -3.08979 -0.00032 -0.03690 -0.00191 -0.03880 -3.12859 D20 -3.14034 -0.00002 -0.00104 -0.00007 -0.00111 -3.14145 D21 0.00418 -0.00011 -0.00009 -0.00340 -0.00349 0.00069 D22 -0.00373 0.00011 0.00210 0.00186 0.00396 0.00023 D23 3.14079 0.00002 0.00305 -0.00147 0.00158 -3.14081 D24 3.13996 0.00001 0.00484 -0.00408 0.00076 3.14072 D25 -0.00075 0.00003 -0.00174 0.00352 0.00179 0.00104 D26 0.00362 -0.00013 0.00154 -0.00611 -0.00458 -0.00096 D27 -3.13710 -0.00011 -0.00505 0.00149 -0.00355 -3.14064 D28 0.00114 -0.00001 -0.00337 0.00261 -0.00077 0.00037 D29 -3.14148 -0.00001 -0.00149 0.00064 -0.00085 3.14086 D30 3.13973 0.00008 -0.00434 0.00603 0.00168 3.14141 D31 -0.00289 0.00008 -0.00246 0.00406 0.00160 -0.00129 D32 0.00161 -0.00006 0.00099 -0.00287 -0.00188 -0.00026 D33 3.14090 0.00000 0.00117 -0.00103 0.00014 3.14103 D34 -3.13895 -0.00007 -0.00089 -0.00090 -0.00179 -3.14075 D35 0.00033 -0.00000 -0.00072 0.00093 0.00022 0.00055 D36 -0.00172 0.00004 0.00262 -0.00136 0.00126 -0.00046 D37 3.14095 0.00002 0.00217 -0.00124 0.00094 -3.14130 D38 -3.14101 -0.00003 0.00244 -0.00320 -0.00075 3.14143 D39 0.00166 -0.00005 0.00199 -0.00307 -0.00107 0.00059 D40 -0.00092 0.00006 -0.00390 0.00590 0.00200 0.00108 D41 3.13981 0.00004 0.00257 -0.00160 0.00098 3.14079 D42 3.13960 0.00008 -0.00345 0.00577 0.00232 -3.14127 D43 -0.00286 0.00006 0.00302 -0.00173 0.00130 -0.00156 D44 -3.08463 -0.00003 -0.00048 -0.00239 -0.00287 -3.08750 D45 -0.97023 0.00002 -0.00101 -0.00125 -0.00225 -0.97248 D46 1.05442 0.00001 -0.00113 -0.00227 -0.00341 1.05100 D47 1.05862 -0.00005 -0.00070 -0.00264 -0.00334 1.05528 D48 -3.11016 -0.00001 -0.00123 -0.00151 -0.00272 -3.11288 D49 -1.08551 -0.00002 -0.00135 -0.00252 -0.00389 -1.08940 D50 -0.94604 -0.00002 0.00004 -0.00276 -0.00272 -0.94876 D51 1.16836 0.00002 -0.00049 -0.00162 -0.00210 1.16626 D52 -3.09018 0.00001 -0.00061 -0.00264 -0.00327 -3.09345 D53 -3.07561 -0.00001 -0.00004 -0.00102 -0.00106 -3.07667 D54 -0.97600 -0.00000 0.00029 -0.00102 -0.00072 -0.97672 D55 1.12246 -0.00001 0.00001 -0.00102 -0.00101 1.12145 D56 1.06679 0.00006 0.00063 -0.00069 -0.00007 1.06673 D57 -3.11678 0.00007 0.00096 -0.00069 0.00027 -3.11651 D58 -1.01832 0.00006 0.00068 -0.00069 -0.00002 -1.01834 D59 -0.95169 -0.00007 0.00148 -0.00234 -0.00085 -0.95254 D60 1.14793 -0.00006 0.00182 -0.00234 -0.00052 1.14741 D61 -3.03680 -0.00007 0.00153 -0.00234 -0.00080 -3.03761 D62 2.08299 0.00002 0.01679 -0.00127 0.01552 2.09851 D63 -2.05135 0.00012 0.01623 -0.00046 0.01577 -2.03558 D64 0.02485 0.00014 0.01571 0.00101 0.01673 0.04158 D65 -2.48859 -0.00001 -0.01456 0.00291 -0.01165 -2.50023 D66 1.64128 -0.00008 -0.01516 0.00292 -0.01224 1.62904 D67 -0.40564 -0.00017 -0.01464 0.00089 -0.01375 -0.41939 D68 0.33240 -0.00010 -0.01051 -0.00247 -0.01299 0.31941 D69 -1.74611 -0.00019 -0.01053 -0.00351 -0.01404 -1.76014 D70 2.44719 -0.00021 -0.01019 -0.00354 -0.01373 2.43346 D71 -0.56404 -0.00005 0.00138 0.00275 0.00414 -0.55990 D72 -2.60235 0.00004 0.00186 0.00310 0.00496 -2.59738 D73 1.50933 0.00005 0.00153 0.00363 0.00516 1.51449 D74 1.50210 -0.00004 0.00024 0.00376 0.00400 1.50610 D75 -0.53621 0.00004 0.00072 0.00410 0.00482 -0.53139 D76 -2.70772 0.00006 0.00038 0.00464 0.00502 -2.70270 D77 -2.61933 -0.00006 0.00023 0.00309 0.00332 -2.61601 D78 1.62555 0.00002 0.00071 0.00343 0.00414 1.62969 D79 -0.54596 0.00004 0.00037 0.00397 0.00434 -0.54162 D80 0.59901 0.00010 0.00808 -0.00236 0.00572 0.60473 D81 2.70783 0.00002 0.00826 -0.00300 0.00526 2.71309 D82 -1.48283 0.00001 0.00841 -0.00335 0.00506 -1.47777 Item Value Threshold Converged? Maximum Force 0.002641 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.217212 0.001800 NO RMS Displacement 0.054271 0.001200 NO Predicted change in Energy=-6.828504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148535 0.141357 0.026853 2 6 0 0.147598 0.284608 1.539374 3 8 0 0.928265 -0.341576 2.231374 4 6 0 -0.844639 1.216937 2.174431 5 6 0 -0.828909 1.350099 3.567134 6 6 0 -1.722758 2.196715 4.205297 7 6 0 -2.648347 2.924507 3.460052 8 6 0 -2.673773 2.800453 2.075260 9 6 0 -1.776640 1.951975 1.435597 10 1 0 -1.810698 1.866794 0.357424 11 1 0 -3.391777 3.364872 1.492274 12 1 0 -3.347528 3.585928 3.958144 13 1 0 -1.701450 2.291041 5.284534 14 1 0 -0.102698 0.776878 4.128887 15 6 0 1.206449 -0.829940 -0.479090 16 6 0 1.230146 -0.983199 -1.997931 17 6 0 2.253323 -2.021041 -2.446434 18 1 0 2.297535 -2.064598 -3.535497 19 1 0 3.243132 -1.767520 -2.063466 20 1 0 1.972381 -3.007732 -2.075311 21 8 0 -0.065140 -1.374440 -2.496129 22 6 0 -0.533308 -0.382724 -3.408316 23 6 0 0.732966 0.376689 -3.781027 24 8 0 1.503570 0.290949 -2.586871 25 1 0 0.568723 1.429866 -4.007109 26 1 0 1.255758 -0.095270 -4.621052 27 1 0 -1.262023 0.271859 -2.916613 28 1 0 -1.011475 -0.879120 -4.254110 29 1 0 2.196782 -0.505634 -0.153054 30 1 0 1.046326 -1.815862 -0.038824 31 1 0 -0.847383 -0.187521 -0.288154 32 1 0 0.297310 1.129374 -0.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519290 0.000000 3 O 2.387701 1.216721 0.000000 4 C 2.599107 1.502354 2.361226 0.000000 5 C 3.866528 2.490110 2.780949 1.399143 0.000000 6 C 5.018528 3.776444 4.167399 2.419809 1.386715 7 C 5.230232 4.298300 4.996909 2.796781 2.408440 8 C 4.385452 3.817956 4.782405 2.421383 2.780780 9 C 2.994862 2.548250 3.634577 1.398136 2.409128 10 H 2.631540 2.781230 3.986289 2.158031 3.396045 11 H 5.007226 4.692272 5.739929 3.401011 3.864278 12 H 6.288288 5.381920 6.057180 3.880490 3.390466 13 H 5.973842 4.633678 4.813300 3.400083 2.143866 14 H 4.158568 2.647746 2.431950 2.136358 1.082373 15 C 1.522688 2.537239 2.768123 3.929102 5.026647 16 C 2.556220 3.910469 4.288337 5.153051 6.376043 17 C 3.901698 5.063276 5.143761 6.436945 7.551671 18 H 4.709010 5.991270 6.172561 7.296917 8.478335 19 H 4.194017 5.174361 5.083067 6.601259 7.616082 20 H 4.202650 5.218744 5.171664 6.621460 7.659967 21 O 2.951057 4.368408 4.939934 5.397869 6.691010 22 C 3.541181 5.038711 5.826148 5.815747 7.193536 23 C 3.859650 5.353299 6.058302 6.217904 7.575120 24 O 2.947889 4.343339 4.893521 5.389019 6.665885 25 H 4.255545 5.679123 6.495071 6.344633 7.702525 26 H 4.783822 6.270819 6.864668 7.232713 8.572124 27 H 3.266603 4.673651 5.628093 5.194815 6.587045 28 H 4.551224 6.021808 6.790659 6.763684 8.134777 29 H 2.155523 2.772715 2.705836 4.199366 5.141823 30 H 2.154309 2.776760 2.709476 4.203821 5.151966 31 H 1.095099 2.133717 3.086208 2.834931 4.150645 32 H 1.094004 2.137794 3.095929 2.834806 4.147781 6 7 8 9 10 6 C 0.000000 7 C 1.393480 0.000000 8 C 2.409562 1.390570 0.000000 9 C 2.781014 2.409172 1.390659 0.000000 10 H 3.862992 3.383300 2.137190 1.082069 0.000000 11 H 3.392744 2.149130 1.083499 2.146662 2.455999 12 H 2.151947 1.083709 2.148527 3.391273 4.275798 13 H 1.083561 2.150960 3.391807 3.864574 4.946547 14 H 2.155544 3.397055 3.862987 3.381826 4.281252 15 C 6.299554 6.668746 5.895811 4.505985 4.132228 16 C 7.570438 7.752577 6.793195 5.426336 4.787158 17 C 8.822937 9.130794 8.244320 6.862626 6.284357 18 H 9.707803 9.914163 8.936623 7.579152 6.891172 19 H 8.925951 9.339909 8.544308 7.160740 6.679082 20 H 8.954684 9.337175 8.517571 7.140052 6.632563 21 O 7.772385 7.786527 6.718058 5.427039 4.657825 22 C 8.126217 7.911110 6.692071 5.519076 4.568682 23 C 8.551284 8.387961 7.195597 5.999402 5.081084 24 O 7.757234 7.793544 6.744129 5.449682 4.704947 25 H 8.560523 8.266921 7.027624 5.949485 4.990160 26 H 9.593184 9.469178 8.286557 7.075991 6.167501 27 H 7.391816 7.044167 5.771102 4.693544 3.682958 28 H 9.029300 8.755297 7.507558 6.401043 5.426329 29 H 6.454510 6.949509 6.294276 4.934748 4.684965 30 H 6.463835 6.954412 6.294352 4.933524 4.677773 31 H 5.161585 5.193962 4.224857 2.900393 2.359016 32 H 5.157654 5.190785 4.223714 2.901107 2.364292 11 12 13 14 15 11 H 0.000000 12 H 2.476154 0.000000 13 H 4.288538 2.479035 0.000000 14 H 4.946462 4.295211 2.486808 0.000000 15 C 6.528890 7.741295 7.170478 5.052642 0.000000 16 C 7.242197 8.792431 8.505833 6.512468 1.526737 17 C 8.740059 10.189517 9.695470 7.524230 2.526877 18 H 9.334125 10.952161 10.618682 8.519266 3.472243 19 H 9.110804 10.409418 9.742376 7.484235 2.745429 20 H 9.061564 10.400979 9.784751 7.557864 2.806662 21 O 7.030999 8.777070 8.755112 6.965660 2.445786 22 C 6.799346 8.828067 9.169472 7.638032 3.436149 23 C 7.331470 9.319035 9.579954 7.963996 3.547242 24 O 7.074804 8.787904 8.731067 6.922256 2.405704 25 H 7.047909 9.134050 9.603641 8.189727 4.237963 26 H 8.422880 10.408845 10.609438 8.897611 4.206901 27 H 5.791447 7.911679 8.457482 7.158083 3.639895 28 H 7.529823 9.635087 10.075302 8.593186 4.378628 29 H 6.994277 8.023852 7.251549 5.026675 1.091894 30 H 6.991497 8.028763 7.263268 5.041069 1.091566 31 H 4.718406 6.206503 6.158534 4.582016 2.160413 32 H 4.717912 6.202935 6.153989 4.578751 2.160807 16 17 18 19 20 16 C 0.000000 17 C 1.524848 0.000000 18 H 2.161679 1.090830 0.000000 19 H 2.161381 1.091173 1.774623 0.000000 20 H 2.157692 1.090972 1.768437 1.775689 0.000000 21 O 1.441887 2.407454 2.671860 3.359520 2.645037 22 C 2.336563 3.372627 3.295231 4.241200 3.866012 23 C 2.296936 3.137153 2.909990 3.721368 3.987471 24 O 1.430057 2.434573 2.660615 2.745419 3.370871 25 H 3.208919 4.145159 3.927148 4.599292 5.039283 26 H 2.769447 3.071269 2.478302 3.645178 3.934054 27 H 2.937695 4.223283 4.302616 5.018302 4.682401 28 H 3.182144 3.902638 3.587661 4.867223 4.263983 29 H 2.136826 2.749409 3.725781 2.517315 3.163214 30 H 2.136637 2.701023 3.722112 2.987887 2.534840 31 H 2.805810 4.199327 4.894810 4.730797 4.370194 32 H 2.797689 4.226433 4.890468 4.446916 4.760863 21 22 23 24 25 21 O 0.000000 22 C 1.426453 0.000000 23 C 2.313956 1.522850 0.000000 24 O 2.289673 2.297276 1.423794 0.000000 25 H 3.247919 2.204202 1.089620 2.046496 0.000000 26 H 2.810043 2.180393 1.096220 2.085298 1.781848 27 H 2.078374 1.096028 2.176737 2.785246 2.425241 28 H 2.057034 1.091064 2.200895 3.236386 2.808817 29 H 3.370626 4.250321 4.010416 2.653027 4.609824 30 H 2.732867 3.987807 4.348513 3.337704 5.148800 31 H 2.625993 3.142000 3.875049 3.322651 4.295571 32 H 3.273545 3.451677 3.472962 2.618953 3.611166 26 27 28 29 30 26 H 0.000000 27 H 3.062534 0.000000 28 H 2.426811 1.782253 0.000000 29 H 4.584423 4.495007 5.220255 0.000000 30 H 4.899093 4.238953 4.783374 1.747368 0.000000 31 H 4.817232 2.700325 4.029150 3.063721 2.509939 32 H 4.480848 3.066975 4.522964 2.520282 3.062639 31 32 31 H 0.000000 32 H 1.749737 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.227477 -0.290781 -0.017263 2 6 0 -1.085674 -1.054672 0.001358 3 8 0 -1.106069 -2.271191 0.010074 4 6 0 -2.371507 -0.277695 0.004312 5 6 0 -3.574766 -0.991085 0.033382 6 6 0 -4.790643 -0.324299 0.037240 7 6 0 -4.822935 1.068571 0.011602 8 6 0 -3.633655 1.788605 -0.017541 9 6 0 -2.414517 1.119558 -0.020528 10 1 0 -1.498666 1.695348 -0.044137 11 1 0 -3.654595 2.871723 -0.037257 12 1 0 -5.772778 1.590316 0.014074 13 1 0 -5.715980 -0.887658 0.059179 14 1 0 -3.529491 -2.072329 0.053186 15 6 0 1.447227 -1.202249 -0.013351 16 6 0 2.778422 -0.454767 -0.024017 17 6 0 3.964117 -1.410844 -0.096161 18 1 0 4.902231 -0.857436 -0.036220 19 1 0 3.924213 -2.126815 0.726306 20 1 0 3.947845 -1.956046 -1.040995 21 8 0 2.852272 0.449185 -1.144933 22 6 0 3.027418 1.779506 -0.660848 23 6 0 3.515810 1.571857 0.766536 24 8 0 2.856087 0.367691 1.143286 25 1 0 3.213705 2.357983 1.457918 26 1 0 4.604785 1.453318 0.808719 27 1 0 2.074290 2.320199 -0.682666 28 1 0 3.746313 2.295336 -1.299229 29 1 0 1.426087 -1.849645 0.865662 30 1 0 1.419724 -1.863182 -0.881642 31 1 0 0.239171 0.351674 -0.904030 32 1 0 0.254169 0.381502 0.845388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255282 0.2370781 0.2091773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1074.0513404248 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.54D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.43D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999975 0.007089 0.000464 0.000449 Ang= 0.82 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) = -730.903506398 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160289 -0.000249967 -0.000159729 2 6 0.000027863 -0.000439804 0.000503291 3 8 -0.000329926 0.000509158 -0.000468328 4 6 0.000233672 0.000065898 0.000130496 5 6 -0.000013612 0.000079686 0.000104662 6 6 -0.000074776 -0.000034004 0.000068484 7 6 0.000073384 -0.000088208 0.000050992 8 6 0.000132120 -0.000025043 -0.000163868 9 6 -0.000149781 -0.000009303 -0.000054572 10 1 0.000079486 0.000001348 -0.000066339 11 1 0.000005971 -0.000043722 0.000007227 12 1 0.000019846 -0.000006471 0.000007085 13 1 0.000019940 0.000046276 -0.000016804 14 1 -0.000050035 -0.000017421 -0.000006539 15 6 -0.000013454 -0.000086968 -0.000180828 16 6 0.000354459 0.000008879 -0.000073966 17 6 0.000001701 0.000029024 -0.000036717 18 1 0.000007247 -0.000023492 0.000011762 19 1 -0.000000952 0.000006450 -0.000010921 20 1 0.000005883 -0.000008916 -0.000002241 21 8 -0.000243250 0.000263087 0.000337462 22 6 -0.000021131 -0.000122746 0.000014631 23 6 0.000223850 -0.000007110 0.000027503 24 8 -0.000210040 -0.000089633 0.000007637 25 1 -0.000025856 -0.000000428 0.000009379 26 1 -0.000031771 0.000048198 -0.000029808 27 1 -0.000068909 -0.000073533 -0.000027859 28 1 0.000068848 0.000033352 -0.000099463 29 1 -0.000017763 -0.000052232 -0.000044520 30 1 0.000023832 0.000004198 0.000037565 31 1 0.000118590 0.000020647 -0.000024926 32 1 0.000014852 0.000262798 0.000149253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509158 RMS 0.000145771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740137 RMS 0.000094520 Search for a local minimum. Step number 8 out of a maximum of 184 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 5 6 7 8 DE= -7.32D-05 DEPred=-6.83D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.7570D+00 4.5994D-01 Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00274 0.00410 0.00432 0.00477 Eigenvalues --- 0.00719 0.01052 0.01574 0.02098 0.02125 Eigenvalues --- 0.02154 0.02172 0.02180 0.02191 0.02205 Eigenvalues --- 0.02237 0.03438 0.03491 0.03743 0.04677 Eigenvalues --- 0.04870 0.05070 0.05113 0.05265 0.05676 Eigenvalues --- 0.05679 0.05730 0.06062 0.08040 0.08579 Eigenvalues --- 0.09016 0.09578 0.10324 0.11012 0.11115 Eigenvalues --- 0.11951 0.12379 0.12428 0.14639 0.15930 Eigenvalues --- 0.15959 0.15990 0.15999 0.16000 0.16001 Eigenvalues --- 0.16018 0.16063 0.19510 0.21388 0.21992 Eigenvalues --- 0.22005 0.22037 0.22112 0.23615 0.25036 Eigenvalues --- 0.25837 0.26736 0.28063 0.28498 0.29803 Eigenvalues --- 0.30042 0.30517 0.33371 0.33695 0.33716 Eigenvalues --- 0.34146 0.34429 0.34457 0.34523 0.34558 Eigenvalues --- 0.34583 0.34649 0.34689 0.35099 0.35259 Eigenvalues --- 0.35308 0.35393 0.35587 0.35661 0.36893 Eigenvalues --- 0.37711 0.40865 0.42051 0.42251 0.43611 Eigenvalues --- 0.45826 0.46311 0.47335 0.47619 0.76294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.45116275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11316 -0.04946 -0.03064 0.07402 -0.37180 RFO-DIIS coefs: 0.26472 Iteration 1 RMS(Cart)= 0.00747062 RMS(Int)= 0.00004678 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87104 0.00010 -0.00235 0.00328 0.00093 2.87197 R2 2.87746 0.00010 -0.00135 0.00140 0.00006 2.87752 R3 2.06944 -0.00011 0.00157 -0.00200 -0.00043 2.06901 R4 2.06737 0.00018 -0.00089 0.00133 0.00044 2.06781 R5 2.29927 -0.00074 -0.00049 0.00019 -0.00030 2.29897 R6 2.83904 -0.00018 -0.00408 0.00385 -0.00023 2.83881 R7 2.64400 0.00010 -0.00137 0.00135 -0.00002 2.64398 R8 2.64209 -0.00004 -0.00074 0.00081 0.00008 2.64217 R9 2.62051 -0.00003 0.00014 -0.00009 0.00005 2.62056 R10 2.04539 -0.00003 0.00021 -0.00020 0.00001 2.04540 R11 2.63330 -0.00004 0.00051 -0.00059 -0.00008 2.63321 R12 2.04763 -0.00001 0.00001 -0.00000 0.00001 2.04764 R13 2.62780 0.00011 0.00003 0.00009 0.00012 2.62792 R14 2.04791 -0.00001 0.00006 -0.00006 0.00000 2.04792 R15 2.62796 -0.00020 0.00034 -0.00050 -0.00016 2.62780 R16 2.04752 -0.00003 0.00012 -0.00015 -0.00003 2.04749 R17 2.04481 0.00006 0.00064 -0.00063 0.00000 2.04482 R18 2.88512 -0.00013 0.00044 -0.00070 -0.00025 2.88486 R19 2.06338 -0.00005 0.00042 -0.00046 -0.00003 2.06335 R20 2.06276 0.00001 -0.00020 0.00022 0.00003 2.06279 R21 2.88155 0.00002 -0.00057 0.00061 0.00003 2.88158 R22 2.72477 0.00006 0.00031 -0.00018 0.00018 2.72495 R23 2.70242 -0.00010 0.00024 -0.00048 -0.00019 2.70223 R24 2.06137 -0.00001 0.00003 -0.00003 0.00000 2.06137 R25 2.06202 -0.00000 -0.00003 0.00001 -0.00002 2.06200 R26 2.06164 0.00001 -0.00003 0.00004 0.00002 2.06165 R27 2.69561 -0.00003 -0.00005 0.00003 -0.00004 2.69556 R28 2.87777 0.00009 0.00029 0.00014 0.00037 2.87814 R29 2.07119 -0.00001 -0.00016 0.00010 -0.00006 2.07113 R30 2.06181 0.00003 0.00008 0.00003 0.00011 2.06192 R31 2.69058 -0.00008 -0.00010 -0.00017 -0.00028 2.69030 R32 2.05908 0.00000 0.00003 0.00001 0.00004 2.05913 R33 2.07155 -0.00001 0.00006 -0.00006 0.00000 2.07156 A1 1.97291 0.00019 -0.00203 0.00201 0.00003 1.97294 A2 1.89033 0.00001 -0.00143 0.00300 0.00151 1.89184 A3 1.89695 -0.00024 -0.00077 -0.00173 -0.00244 1.89451 A4 1.92271 -0.00010 0.00105 -0.00100 0.00000 1.92272 A5 1.92439 0.00009 0.00176 -0.00145 0.00048 1.92487 A6 1.85224 0.00004 0.00142 -0.00095 0.00044 1.85268 A7 2.11447 0.00005 0.00300 -0.00274 0.00025 2.11472 A8 2.07116 -0.00020 -0.00626 0.00577 -0.00050 2.07066 A9 2.09755 0.00015 0.00328 -0.00301 0.00026 2.09780 A10 2.06281 0.00035 0.00159 -0.00109 0.00050 2.06331 A11 2.14497 -0.00046 -0.00346 0.00271 -0.00075 2.14422 A12 2.07541 0.00011 0.00187 -0.00162 0.00025 2.07565 A13 2.10475 -0.00006 -0.00161 0.00149 -0.00012 2.10462 A14 2.06434 0.00004 0.00038 -0.00040 -0.00002 2.06432 A15 2.11409 0.00003 0.00123 -0.00108 0.00015 2.11424 A16 2.09543 -0.00007 0.00070 -0.00084 -0.00013 2.09530 A17 2.09305 0.00005 -0.00051 0.00075 0.00023 2.09328 A18 2.09471 0.00002 -0.00019 0.00009 -0.00010 2.09461 A19 2.09225 0.00009 0.00008 0.00016 0.00024 2.09249 A20 2.09613 -0.00006 0.00002 -0.00027 -0.00025 2.09588 A21 2.09481 -0.00003 -0.00010 0.00010 0.00001 2.09482 A22 2.09520 -0.00001 -0.00073 0.00063 -0.00010 2.09510 A23 2.09609 0.00002 0.00018 -0.00019 -0.00001 2.09608 A24 2.09190 -0.00001 0.00055 -0.00044 0.00011 2.09201 A25 2.10334 -0.00005 -0.00032 0.00017 -0.00013 2.10321 A26 2.10149 -0.00003 -0.00141 0.00113 -0.00026 2.10124 A27 2.07835 0.00009 0.00167 -0.00130 0.00039 2.07874 A28 1.98818 -0.00005 0.00025 0.00004 0.00029 1.98847 A29 1.91928 0.00004 -0.00070 0.00070 0.00001 1.91928 A30 1.91794 0.00001 -0.00081 0.00051 -0.00029 1.91765 A31 1.88893 -0.00000 0.00046 -0.00041 0.00005 1.88897 A32 1.88900 0.00002 0.00119 -0.00109 0.00009 1.88909 A33 1.85551 -0.00002 -0.00042 0.00024 -0.00017 1.85533 A34 1.95125 0.00002 -0.00069 0.00090 0.00023 1.95149 A35 1.93588 -0.00009 0.00116 -0.00169 -0.00056 1.93532 A36 1.89993 0.00003 0.00188 -0.00131 0.00055 1.90049 A37 1.89281 0.00006 -0.00117 0.00126 0.00005 1.89286 A38 1.93584 -0.00000 -0.00101 0.00112 0.00007 1.93591 A39 1.84546 -0.00002 -0.00022 -0.00035 -0.00040 1.84506 A40 1.92626 0.00003 0.00024 -0.00004 0.00019 1.92646 A41 1.92549 -0.00001 -0.00029 0.00021 -0.00008 1.92541 A42 1.92060 0.00001 -0.00029 0.00030 0.00001 1.92061 A43 1.89960 -0.00001 0.00015 -0.00018 -0.00003 1.89957 A44 1.89015 -0.00002 0.00016 -0.00023 -0.00007 1.89008 A45 1.90110 -0.00000 0.00004 -0.00006 -0.00002 1.90108 A46 1.90407 0.00000 -0.00023 0.00049 0.00056 1.90463 A47 1.80318 -0.00001 0.00027 0.00024 0.00059 1.80377 A48 1.92468 -0.00004 -0.00038 0.00001 -0.00040 1.92428 A49 1.89996 0.00008 0.00037 0.00018 0.00052 1.90049 A50 1.94424 0.00006 0.00002 0.00028 0.00028 1.94451 A51 1.98403 -0.00008 -0.00022 -0.00052 -0.00076 1.98327 A52 1.90510 -0.00000 -0.00005 -0.00015 -0.00019 1.90491 A53 1.78722 -0.00002 0.00020 0.00017 0.00044 1.78766 A54 1.99045 -0.00004 0.00017 -0.00058 -0.00046 1.98999 A55 1.94916 0.00003 -0.00026 0.00028 0.00003 1.94919 A56 1.89000 0.00003 0.00015 0.00001 0.00013 1.89013 A57 1.93763 0.00001 -0.00003 0.00020 0.00014 1.93777 A58 1.90607 -0.00001 -0.00019 -0.00005 -0.00023 1.90583 A59 1.87086 0.00005 -0.00019 0.00031 0.00039 1.87125 D1 -0.00704 0.00008 0.00688 0.00289 0.00968 0.00264 D2 3.13805 -0.00006 0.00895 -0.00147 0.00739 -3.13775 D3 2.12857 0.00009 0.00569 0.00509 0.01078 2.13936 D4 -1.00952 -0.00005 0.00776 0.00073 0.00849 -1.00103 D5 -2.14955 0.00001 0.00608 0.00465 0.01082 -2.13873 D6 0.99554 -0.00013 0.00815 0.00028 0.00852 1.00406 D7 -3.13596 0.00004 -0.00320 0.00077 -0.00243 -3.13839 D8 -1.01228 0.00004 -0.00295 0.00079 -0.00216 -1.01443 D9 1.02444 0.00004 -0.00431 0.00179 -0.00253 1.02191 D10 1.02980 -0.00003 -0.00063 -0.00375 -0.00439 1.02541 D11 -3.12969 -0.00003 -0.00039 -0.00373 -0.00412 -3.13382 D12 -1.09298 -0.00003 -0.00174 -0.00274 -0.00450 -1.09748 D13 -1.00879 -0.00007 -0.00410 -0.00112 -0.00521 -1.01401 D14 1.11489 -0.00007 -0.00386 -0.00110 -0.00494 1.10995 D15 -3.13158 -0.00007 -0.00521 -0.00011 -0.00532 -3.13690 D16 -3.13196 0.00003 0.00860 -0.00040 0.00819 -3.12377 D17 0.00954 0.00003 0.00758 0.00240 0.00999 0.01953 D18 0.01309 -0.00011 0.01064 -0.00472 0.00592 0.01901 D19 -3.12859 -0.00010 0.00963 -0.00192 0.00771 -3.12088 D20 -3.14145 0.00000 -0.00135 0.00159 0.00024 -3.14121 D21 0.00069 -0.00001 -0.00020 0.00029 0.00008 0.00077 D22 0.00023 -0.00000 -0.00040 -0.00109 -0.00148 -0.00125 D23 -3.14081 -0.00002 0.00075 -0.00240 -0.00164 3.14073 D24 3.14072 0.00001 0.00111 -0.00099 0.00011 3.14083 D25 0.00104 -0.00003 0.00215 -0.00334 -0.00117 -0.00014 D26 -0.00096 0.00001 0.00009 0.00182 0.00191 0.00095 D27 -3.14064 -0.00002 0.00114 -0.00052 0.00063 -3.14002 D28 0.00037 -0.00001 0.00011 0.00009 0.00020 0.00058 D29 3.14086 0.00002 -0.00061 0.00178 0.00117 -3.14116 D30 3.14141 0.00001 -0.00107 0.00144 0.00037 -3.14141 D31 -0.00129 0.00004 -0.00179 0.00313 0.00134 0.00004 D32 -0.00026 0.00000 0.00048 0.00019 0.00067 0.00041 D33 3.14103 0.00001 -0.00006 0.00059 0.00053 3.14157 D34 -3.14075 -0.00002 0.00120 -0.00150 -0.00030 -3.14105 D35 0.00055 -0.00001 0.00067 -0.00110 -0.00044 0.00011 D36 -0.00046 0.00001 -0.00078 0.00054 -0.00024 -0.00070 D37 -3.14130 -0.00001 0.00014 -0.00091 -0.00077 3.14112 D38 3.14143 -0.00000 -0.00025 0.00015 -0.00010 3.14133 D39 0.00059 -0.00001 0.00067 -0.00131 -0.00063 -0.00004 D40 0.00108 -0.00002 0.00050 -0.00156 -0.00107 0.00001 D41 3.14079 0.00002 -0.00057 0.00076 0.00020 3.14099 D42 -3.14127 -0.00000 -0.00042 -0.00011 -0.00054 3.14138 D43 -0.00156 0.00003 -0.00149 0.00221 0.00073 -0.00083 D44 -3.08750 -0.00000 -0.00102 -0.00075 -0.00178 -3.08928 D45 -0.97248 0.00003 -0.00221 0.00030 -0.00194 -0.97442 D46 1.05100 -0.00003 -0.00060 -0.00186 -0.00242 1.04858 D47 1.05528 -0.00002 -0.00064 -0.00138 -0.00202 1.05326 D48 -3.11288 0.00001 -0.00182 -0.00033 -0.00218 -3.11506 D49 -1.08940 -0.00005 -0.00022 -0.00248 -0.00266 -1.09206 D50 -0.94876 -0.00000 -0.00100 -0.00088 -0.00189 -0.95065 D51 1.16626 0.00002 -0.00218 0.00017 -0.00205 1.16421 D52 -3.09345 -0.00004 -0.00058 -0.00198 -0.00253 -3.09597 D53 -3.07667 -0.00004 -0.00007 -0.00156 -0.00163 -3.07830 D54 -0.97672 -0.00004 0.00009 -0.00168 -0.00160 -0.97832 D55 1.12145 -0.00004 -0.00024 -0.00144 -0.00168 1.11977 D56 1.06673 0.00002 -0.00028 -0.00088 -0.00112 1.06561 D57 -3.11651 0.00002 -0.00012 -0.00101 -0.00108 -3.11760 D58 -1.01834 0.00002 -0.00044 -0.00076 -0.00116 -1.01950 D59 -0.95254 0.00001 0.00116 -0.00183 -0.00071 -0.95324 D60 1.14741 0.00001 0.00132 -0.00195 -0.00067 1.14674 D61 -3.03761 0.00001 0.00100 -0.00171 -0.00075 -3.03836 D62 2.09851 0.00006 0.00432 0.00086 0.00515 2.10366 D63 -2.03558 0.00007 0.00339 0.00173 0.00511 -2.03046 D64 0.04158 0.00009 0.00153 0.00350 0.00501 0.04659 D65 -2.50023 0.00002 -0.00274 0.00092 -0.00183 -2.50206 D66 1.62904 -0.00002 -0.00248 -0.00005 -0.00255 1.62649 D67 -0.41939 -0.00009 -0.00047 -0.00193 -0.00242 -0.42181 D68 0.31941 -0.00009 -0.00189 -0.00367 -0.00556 0.31385 D69 -1.76014 -0.00013 -0.00187 -0.00413 -0.00602 -1.76616 D70 2.43346 -0.00015 -0.00181 -0.00406 -0.00587 2.42759 D71 -0.55990 0.00005 0.00149 0.00255 0.00403 -0.55587 D72 -2.59738 0.00004 0.00110 0.00272 0.00382 -2.59357 D73 1.51449 0.00006 0.00144 0.00301 0.00447 1.51896 D74 1.50610 0.00001 0.00120 0.00283 0.00403 1.51012 D75 -0.53139 0.00001 0.00081 0.00300 0.00381 -0.52757 D76 -2.70270 0.00003 0.00115 0.00329 0.00446 -2.69823 D77 -2.61601 -0.00000 0.00099 0.00245 0.00341 -2.61260 D78 1.62969 -0.00001 0.00060 0.00261 0.00320 1.63289 D79 -0.54162 0.00001 0.00094 0.00291 0.00385 -0.53777 D80 0.60473 0.00003 -0.00071 -0.00026 -0.00091 0.60383 D81 2.71309 -0.00001 -0.00034 -0.00084 -0.00114 2.71194 D82 -1.47777 0.00001 -0.00050 -0.00078 -0.00126 -1.47902 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.029567 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-2.579536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152673 0.146845 0.027583 2 6 0 0.149984 0.286735 1.540911 3 8 0 0.931672 -0.338482 2.232350 4 6 0 -0.843766 1.217066 2.176244 5 6 0 -0.824107 1.355624 3.568360 6 6 0 -1.719728 2.200751 4.206066 7 6 0 -2.650969 2.921213 3.460822 8 6 0 -2.681008 2.790939 2.076628 9 6 0 -1.782514 1.943638 1.437502 10 1 0 -1.819690 1.853353 0.359846 11 1 0 -3.403993 3.349226 1.493921 12 1 0 -3.351149 3.581799 3.958622 13 1 0 -1.694914 2.300379 5.284755 14 1 0 -0.093617 0.787661 4.129916 15 6 0 1.204990 -0.830369 -0.478731 16 6 0 1.228438 -0.983137 -1.997489 17 6 0 2.247401 -2.024933 -2.446477 18 1 0 2.290480 -2.069399 -3.535550 19 1 0 3.238467 -1.774732 -2.064603 20 1 0 1.963306 -3.010402 -2.074484 21 8 0 -0.068634 -1.369126 -2.495415 22 6 0 -0.530768 -0.379182 -3.412554 23 6 0 0.738267 0.377570 -3.782073 24 8 0 1.506311 0.289864 -2.586589 25 1 0 0.576451 1.431140 -4.008184 26 1 0 1.261686 -0.094951 -4.621393 27 1 0 -1.260888 0.277538 -2.925880 28 1 0 -1.005722 -0.876649 -4.259600 29 1 0 2.197101 -0.512242 -0.152071 30 1 0 1.038796 -1.815469 -0.038841 31 1 0 -0.844465 -0.173496 -0.291549 32 1 0 0.310164 1.135955 -0.413114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519783 0.000000 3 O 2.388175 1.216560 0.000000 4 C 2.599040 1.502233 2.361155 0.000000 5 C 3.866827 2.490367 2.781668 1.399132 0.000000 6 C 5.018380 3.776551 4.168115 2.419736 1.386740 7 C 5.229212 4.297892 4.997006 2.796470 2.408331 8 C 4.384013 3.817401 4.782153 2.421252 2.780913 9 C 2.993541 2.547660 3.634097 1.398176 2.409328 10 H 2.629216 2.780076 3.985022 2.157914 3.396098 11 H 5.005523 4.691675 5.739552 3.400946 3.864396 12 H 6.287189 5.381516 6.057324 3.880181 3.390295 13 H 5.974040 4.634090 4.814532 3.400127 2.144034 14 H 4.159380 2.648248 2.433140 2.136339 1.082378 15 C 1.522719 2.537698 2.768865 3.929158 5.027399 16 C 2.556374 3.910999 4.288961 5.153152 6.376631 17 C 3.901984 5.063815 5.144577 6.437035 7.552522 18 H 4.709339 5.991956 6.173419 7.297187 8.479208 19 H 4.194261 5.175722 5.084085 6.603050 7.617999 20 H 4.203009 5.218268 5.172257 6.619654 7.659866 21 O 2.951722 4.368248 4.941113 5.395703 6.690618 22 C 3.546595 5.044173 5.831409 5.820708 7.199220 23 C 3.861299 5.356163 6.059985 6.221666 7.578026 24 O 2.947318 4.344639 4.893588 5.391396 6.667091 25 H 4.256338 5.681901 6.496308 6.349016 7.705277 26 H 4.785536 6.273401 6.866004 7.236172 8.574775 27 H 3.276915 4.684321 5.638628 5.204649 6.597591 28 H 4.557341 6.027856 6.796215 6.769783 8.142051 29 H 2.155541 2.774029 2.704989 4.202193 5.143757 30 H 2.154137 2.775763 2.711323 4.200822 5.151518 31 H 1.094873 2.135100 3.090622 2.832608 4.151809 32 H 1.094237 2.136597 3.091718 2.836003 4.145717 6 7 8 9 10 6 C 0.000000 7 C 1.393436 0.000000 8 C 2.409749 1.390636 0.000000 9 C 2.781186 2.409085 1.390573 0.000000 10 H 3.863171 3.383402 2.137353 1.082071 0.000000 11 H 3.392856 2.149172 1.083484 2.146638 2.456375 12 H 2.151756 1.083711 2.148592 3.391199 4.275989 13 H 1.083565 2.150862 3.391919 3.864750 4.946730 14 H 2.155658 3.397025 3.863122 3.381974 4.281175 15 C 6.299919 6.668048 5.894464 4.504691 4.129680 16 C 7.570530 7.751575 6.791602 5.425036 4.784745 17 C 8.823313 9.129872 8.242592 6.861127 6.281542 18 H 9.708170 9.913291 8.935050 7.577928 6.888801 19 H 8.928016 9.341717 8.546071 7.162490 6.680262 20 H 8.953556 9.333553 8.512164 7.134965 6.625189 21 O 7.770456 7.781531 6.710754 5.420298 4.647911 22 C 8.130993 7.913985 6.693603 5.521359 4.569084 23 C 8.554303 8.391458 7.200012 6.004238 5.086901 24 O 7.758801 7.796035 6.747934 5.453866 4.710441 25 H 8.563799 8.271796 7.034560 5.956750 4.999944 26 H 9.595995 9.472503 8.290759 7.080481 6.172803 27 H 7.400942 7.050625 5.775726 4.699690 3.686658 28 H 9.035912 8.759881 7.510364 6.404249 5.427222 29 H 6.457186 6.953085 6.298735 4.939173 4.689638 30 H 6.462098 6.949688 6.287380 4.926486 4.667992 31 H 5.160589 5.188542 4.215333 2.889950 2.341687 32 H 5.156654 5.192575 4.229054 2.907995 2.376637 11 12 13 14 15 11 H 0.000000 12 H 2.476213 0.000000 13 H 4.288526 2.478666 0.000000 14 H 4.946582 4.295121 2.487192 0.000000 15 C 6.527104 7.740525 7.171387 5.054110 0.000000 16 C 7.240078 8.791275 8.506383 6.513728 1.526602 17 C 8.737652 10.188449 9.696501 7.525954 2.526980 18 H 9.331885 10.951101 10.619610 8.520920 3.472410 19 H 9.112646 10.411278 9.744632 7.486034 2.746242 20 H 9.054627 10.397063 9.784957 7.559814 2.806068 21 O 7.021557 8.771610 8.754491 6.967594 2.445280 22 C 6.799260 8.830524 9.174883 7.644703 3.438567 23 C 7.336564 9.322487 9.582533 7.966164 3.548100 24 O 7.079643 8.790423 8.732015 6.922356 2.405989 25 H 7.056639 9.139003 9.605905 8.190954 4.238694 26 H 8.427810 10.412175 10.611827 8.899509 4.207815 27 H 5.793341 7.917304 8.467278 7.169868 3.646443 28 H 7.530785 9.639396 10.082818 8.601503 4.379996 29 H 6.999463 8.027580 7.253806 5.027181 1.091877 30 H 6.982965 8.023829 7.263199 5.043528 1.091580 31 H 4.706236 6.200779 6.159423 4.586605 2.160274 32 H 4.725496 6.204792 6.151581 4.574218 2.161353 16 17 18 19 20 16 C 0.000000 17 C 1.524865 0.000000 18 H 2.161834 1.090832 0.000000 19 H 2.161329 1.091164 1.774597 0.000000 20 H 2.157722 1.090981 1.768402 1.775673 0.000000 21 O 1.441983 2.407592 2.671644 3.359618 2.645704 22 C 2.337088 3.370464 3.291109 4.239300 3.864474 23 C 2.297070 3.135813 2.908228 3.719288 3.986845 24 O 1.429959 2.434570 2.661121 2.745066 3.370883 25 H 3.208850 4.144327 3.926200 4.597984 5.038835 26 H 2.770352 3.070297 2.477078 3.642321 3.934320 27 H 2.940741 4.223658 4.300235 5.019741 4.683038 28 H 3.181189 3.897279 3.579364 4.861863 4.259432 29 H 2.136730 2.748647 3.725773 2.517162 3.160875 30 H 2.136597 2.702094 3.722656 2.990640 2.535040 31 H 2.804047 4.198948 4.893451 4.730540 4.371552 32 H 2.800718 4.228317 4.893419 4.446850 4.762909 21 22 23 24 25 21 O 0.000000 22 C 1.426430 0.000000 23 C 2.314632 1.523045 0.000000 24 O 2.289325 2.297723 1.423645 0.000000 25 H 3.247475 2.204081 1.089643 2.046481 0.000000 26 H 2.813015 2.180589 1.096222 2.085270 1.781720 27 H 2.078045 1.095996 2.177083 2.787949 2.424457 28 H 2.057430 1.091120 2.200590 3.235743 2.809337 29 H 3.370321 4.253201 4.012091 2.654702 4.612250 30 H 2.731370 3.988533 4.348739 3.337967 5.148779 31 H 2.624589 3.143467 3.872011 3.317840 4.290366 32 H 3.279465 3.464021 3.479699 2.621189 3.616984 26 27 28 29 30 26 H 0.000000 27 H 3.062171 0.000000 28 H 2.425507 1.782153 0.000000 29 H 4.585190 4.502827 5.221366 0.000000 30 H 4.899964 4.243138 4.782912 1.747253 0.000000 31 H 4.815557 2.704910 4.033096 3.063548 2.511296 32 H 4.486662 3.085299 4.536252 2.518974 3.062987 31 32 31 H 0.000000 32 H 1.750031 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.226489 -0.290924 -0.011412 2 6 0 -1.086964 -1.055384 0.002059 3 8 0 -1.107405 -2.271750 0.009473 4 6 0 -2.372470 -0.278101 0.004535 5 6 0 -3.576210 -0.990420 0.038935 6 6 0 -4.791504 -0.322516 0.042304 7 6 0 -4.822419 1.070216 0.010589 8 6 0 -3.632593 1.789188 -0.024935 9 6 0 -2.414138 1.119077 -0.027949 10 1 0 -1.497611 1.693575 -0.056375 11 1 0 -3.652745 2.872192 -0.050104 12 1 0 -5.771845 1.592723 0.013178 13 1 0 -5.717418 -0.884705 0.069498 14 1 0 -3.531708 -2.071613 0.063069 15 6 0 1.446404 -1.202207 -0.017926 16 6 0 2.777551 -0.454892 -0.027005 17 6 0 3.963208 -1.410396 -0.107279 18 1 0 4.901509 -0.857260 -0.047728 19 1 0 3.925918 -2.130146 0.711994 20 1 0 3.944069 -1.951269 -1.054553 21 8 0 2.848498 0.455310 -1.143165 22 6 0 3.031458 1.782388 -0.653175 23 6 0 3.519566 1.566370 0.773273 24 8 0 2.858128 0.361519 1.144218 25 1 0 3.218744 2.349723 1.468388 26 1 0 4.608384 1.446186 0.814899 27 1 0 2.081324 2.328350 -0.672596 28 1 0 3.753138 2.297409 -1.289158 29 1 0 1.427851 -1.856310 0.856145 30 1 0 1.416077 -1.856616 -0.891068 31 1 0 0.237759 0.361080 -0.890906 32 1 0 0.252519 0.371652 0.859030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254763 0.2370100 0.2091285 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.9826713017 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.55D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.49D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000886 -0.000052 0.000165 Ang= -0.10 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) = -730.903510903 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051648 -0.000141571 0.000035528 2 6 -0.000015362 -0.000353365 0.000215655 3 8 -0.000217285 0.000373152 -0.000362398 4 6 0.000052148 -0.000065824 0.000085742 5 6 0.000005974 0.000072606 0.000078715 6 6 -0.000006611 0.000004087 0.000034182 7 6 0.000024178 -0.000055534 0.000037146 8 6 0.000068023 -0.000052885 -0.000095111 9 6 0.000011891 0.000122012 -0.000021707 10 1 0.000039066 0.000020654 -0.000041755 11 1 0.000002267 -0.000033257 0.000004134 12 1 0.000007647 -0.000004581 -0.000006838 13 1 0.000009073 0.000006736 -0.000018953 14 1 -0.000033412 0.000004810 -0.000001016 15 6 0.000048754 0.000012220 -0.000097681 16 6 0.000170401 0.000013446 -0.000277994 17 6 0.000037123 0.000024823 0.000003489 18 1 0.000000233 -0.000014233 0.000014953 19 1 0.000014494 0.000002193 -0.000010358 20 1 0.000004400 -0.000001715 -0.000005193 21 8 -0.000248425 0.000202259 0.000338195 22 6 -0.000012802 -0.000094015 0.000017509 23 6 0.000183709 -0.000051347 -0.000001287 24 8 -0.000122617 -0.000034205 0.000135427 25 1 -0.000003182 -0.000008382 0.000021755 26 1 -0.000016267 0.000039286 -0.000013119 27 1 -0.000062378 -0.000062352 -0.000013427 28 1 0.000058669 0.000018732 -0.000068322 29 1 -0.000015747 -0.000051693 -0.000032710 30 1 0.000022293 -0.000019728 -0.000000116 31 1 0.000075934 -0.000009577 -0.000027162 32 1 -0.000030542 0.000137250 0.000072717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373152 RMS 0.000104990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537407 RMS 0.000067419 Search for a local minimum. Step number 9 out of a maximum of 184 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 5 6 7 8 9 DE= -4.51D-06 DEPred=-2.58D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 3.7570D+00 1.1095D-01 Trust test= 1.75D+00 RLast= 3.70D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00236 0.00312 0.00432 0.00475 Eigenvalues --- 0.00595 0.01041 0.01613 0.02108 0.02127 Eigenvalues --- 0.02153 0.02180 0.02182 0.02197 0.02220 Eigenvalues --- 0.02262 0.03186 0.03501 0.03824 0.04625 Eigenvalues --- 0.04878 0.05063 0.05129 0.05283 0.05678 Eigenvalues --- 0.05679 0.05730 0.06065 0.08020 0.08611 Eigenvalues --- 0.09147 0.09613 0.10189 0.11012 0.11119 Eigenvalues --- 0.11860 0.12154 0.12391 0.14569 0.15954 Eigenvalues --- 0.15969 0.15997 0.15999 0.16001 0.16015 Eigenvalues --- 0.16022 0.16088 0.19543 0.21554 0.21982 Eigenvalues --- 0.22003 0.22039 0.22324 0.23605 0.25058 Eigenvalues --- 0.26074 0.27623 0.28288 0.29081 0.29798 Eigenvalues --- 0.30175 0.30664 0.33342 0.33518 0.33735 Eigenvalues --- 0.34139 0.34443 0.34460 0.34513 0.34559 Eigenvalues --- 0.34583 0.34650 0.34689 0.35143 0.35269 Eigenvalues --- 0.35316 0.35404 0.35613 0.35664 0.36987 Eigenvalues --- 0.38497 0.40876 0.42031 0.42307 0.43951 Eigenvalues --- 0.45783 0.46434 0.47368 0.47635 0.77400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.14692581D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90319 -1.64951 -0.25142 0.01139 0.08728 RFO-DIIS coefs: -0.25374 0.15280 Iteration 1 RMS(Cart)= 0.01437688 RMS(Int)= 0.00007176 Iteration 2 RMS(Cart)= 0.00010988 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87197 -0.00009 0.00084 -0.00034 0.00051 2.87248 R2 2.87752 0.00005 -0.00059 0.00029 -0.00030 2.87722 R3 2.06901 -0.00006 0.00035 -0.00063 -0.00028 2.06873 R4 2.06781 0.00009 0.00064 -0.00032 0.00032 2.06813 R5 2.29897 -0.00054 -0.00012 -0.00035 -0.00047 2.29849 R6 2.83881 -0.00008 -0.00160 0.00127 -0.00033 2.83848 R7 2.64398 0.00007 -0.00051 0.00025 -0.00026 2.64371 R8 2.64217 -0.00002 -0.00034 0.00058 0.00024 2.64241 R9 2.62056 -0.00004 0.00021 -0.00010 0.00011 2.62067 R10 2.04540 -0.00003 -0.00000 0.00005 0.00005 2.04545 R11 2.63321 -0.00002 0.00005 -0.00019 -0.00013 2.63308 R12 2.04764 -0.00002 0.00001 -0.00004 -0.00003 2.04761 R13 2.62792 0.00005 0.00036 -0.00017 0.00019 2.62811 R14 2.04792 -0.00001 0.00004 -0.00002 0.00002 2.04794 R15 2.62780 -0.00014 -0.00034 0.00006 -0.00027 2.62753 R16 2.04749 -0.00002 -0.00001 -0.00002 -0.00003 2.04746 R17 2.04482 0.00004 0.00055 -0.00058 -0.00004 2.04478 R18 2.88486 -0.00014 -0.00033 -0.00043 -0.00076 2.88411 R19 2.06335 -0.00004 0.00005 -0.00000 0.00004 2.06339 R20 2.06279 0.00001 -0.00012 0.00007 -0.00005 2.06273 R21 2.88158 0.00003 -0.00012 0.00039 0.00027 2.88185 R22 2.72495 0.00005 0.00053 -0.00011 0.00041 2.72536 R23 2.70223 -0.00014 -0.00074 -0.00040 -0.00113 2.70110 R24 2.06137 -0.00001 0.00007 -0.00006 0.00001 2.06138 R25 2.06200 0.00001 -0.00005 0.00009 0.00005 2.06205 R26 2.06165 -0.00000 0.00001 -0.00003 -0.00002 2.06163 R27 2.69556 -0.00005 -0.00002 -0.00001 -0.00004 2.69552 R28 2.87814 0.00009 0.00101 0.00028 0.00130 2.87944 R29 2.07113 -0.00000 -0.00014 0.00001 -0.00013 2.07100 R30 2.06192 0.00002 0.00028 -0.00002 0.00027 2.06219 R31 2.69030 -0.00007 -0.00058 -0.00005 -0.00061 2.68969 R32 2.05913 -0.00001 0.00004 -0.00006 -0.00002 2.05910 R33 2.07156 -0.00001 0.00004 -0.00008 -0.00004 2.07152 A1 1.97294 0.00012 -0.00047 0.00010 -0.00036 1.97257 A2 1.89184 0.00001 0.00103 -0.00003 0.00097 1.89282 A3 1.89451 -0.00013 -0.00367 0.00214 -0.00150 1.89300 A4 1.92272 -0.00006 0.00008 -0.00043 -0.00039 1.92233 A5 1.92487 0.00005 0.00197 -0.00111 0.00093 1.92580 A6 1.85268 0.00001 0.00106 -0.00068 0.00039 1.85306 A7 2.11472 -0.00004 0.00252 -0.00221 0.00031 2.11503 A8 2.07066 -0.00005 -0.00522 0.00452 -0.00071 2.06994 A9 2.09780 0.00009 0.00273 -0.00231 0.00041 2.09821 A10 2.06331 0.00020 0.00314 -0.00247 0.00066 2.06397 A11 2.14422 -0.00024 -0.00445 0.00345 -0.00100 2.14322 A12 2.07565 0.00005 0.00131 -0.00098 0.00034 2.07599 A13 2.10462 -0.00003 -0.00098 0.00078 -0.00019 2.10443 A14 2.06432 0.00003 0.00013 -0.00015 -0.00002 2.06430 A15 2.11424 0.00000 0.00085 -0.00063 0.00021 2.11445 A16 2.09530 -0.00004 -0.00002 -0.00009 -0.00010 2.09519 A17 2.09328 0.00002 0.00025 -0.00003 0.00022 2.09350 A18 2.09461 0.00002 -0.00023 0.00012 -0.00012 2.09449 A19 2.09249 0.00004 0.00053 -0.00025 0.00027 2.09276 A20 2.09588 -0.00002 -0.00043 0.00021 -0.00021 2.09567 A21 2.09482 -0.00002 -0.00010 0.00004 -0.00006 2.09476 A22 2.09510 0.00000 -0.00053 0.00036 -0.00016 2.09493 A23 2.09608 0.00001 0.00011 -0.00021 -0.00010 2.09598 A24 2.09201 -0.00001 0.00042 -0.00015 0.00027 2.09227 A25 2.10321 -0.00002 -0.00034 0.00018 -0.00015 2.10306 A26 2.10124 -0.00000 -0.00146 0.00105 -0.00040 2.10084 A27 2.07874 0.00003 0.00177 -0.00123 0.00055 2.07929 A28 1.98847 -0.00013 0.00001 -0.00063 -0.00062 1.98785 A29 1.91928 0.00007 0.00022 0.00060 0.00083 1.92011 A30 1.91765 0.00005 -0.00055 0.00036 -0.00018 1.91747 A31 1.88897 0.00003 0.00031 0.00007 0.00037 1.88934 A32 1.88909 0.00002 0.00083 -0.00079 0.00004 1.88913 A33 1.85533 -0.00003 -0.00089 0.00043 -0.00044 1.85489 A34 1.95149 0.00003 0.00022 0.00005 0.00025 1.95174 A35 1.93532 -0.00011 -0.00112 -0.00111 -0.00222 1.93310 A36 1.90049 -0.00003 0.00176 -0.00126 0.00052 1.90100 A37 1.89286 0.00007 -0.00001 0.00136 0.00136 1.89422 A38 1.93591 -0.00000 -0.00005 0.00052 0.00048 1.93639 A39 1.84506 0.00004 -0.00092 0.00046 -0.00044 1.84461 A40 1.92646 0.00001 0.00076 -0.00014 0.00062 1.92708 A41 1.92541 0.00001 -0.00032 0.00036 0.00004 1.92544 A42 1.92061 0.00000 -0.00019 0.00004 -0.00014 1.92047 A43 1.89957 -0.00001 -0.00007 -0.00011 -0.00018 1.89939 A44 1.89008 -0.00001 -0.00021 -0.00014 -0.00035 1.88972 A45 1.90108 -0.00000 0.00002 -0.00001 0.00000 1.90108 A46 1.90463 -0.00003 0.00091 -0.00024 0.00059 1.90523 A47 1.80377 -0.00002 0.00153 0.00006 0.00155 1.80533 A48 1.92428 -0.00003 -0.00133 -0.00020 -0.00151 1.92277 A49 1.90049 0.00005 0.00143 -0.00011 0.00134 1.90182 A50 1.94451 0.00005 0.00073 0.00018 0.00092 1.94543 A51 1.98327 -0.00005 -0.00183 0.00004 -0.00178 1.98149 A52 1.90491 -0.00000 -0.00045 0.00001 -0.00044 1.90446 A53 1.78766 -0.00000 0.00069 0.00020 0.00089 1.78855 A54 1.98999 -0.00003 -0.00074 -0.00003 -0.00076 1.98923 A55 1.94919 0.00004 0.00004 0.00028 0.00033 1.94952 A56 1.89013 -0.00000 0.00013 -0.00024 -0.00011 1.89002 A57 1.93777 0.00000 0.00054 -0.00027 0.00027 1.93804 A58 1.90583 -0.00001 -0.00055 0.00003 -0.00052 1.90531 A59 1.87125 -0.00001 -0.00026 -0.00066 -0.00092 1.87033 D1 0.00264 0.00004 -0.00199 0.00064 -0.00140 0.00124 D2 -3.13775 -0.00008 -0.00423 0.00177 -0.00250 -3.14025 D3 2.13936 0.00004 -0.00159 0.00014 -0.00144 2.13792 D4 -1.00103 -0.00007 -0.00383 0.00127 -0.00254 -1.00357 D5 -2.13873 -0.00001 -0.00174 0.00045 -0.00126 -2.13999 D6 1.00406 -0.00012 -0.00397 0.00158 -0.00236 1.00170 D7 -3.13839 0.00001 -0.00999 -0.00030 -0.01029 3.13451 D8 -1.01443 0.00001 -0.00943 -0.00020 -0.00962 -1.02406 D9 1.02191 0.00004 -0.01067 0.00090 -0.00978 1.01212 D10 1.02541 -0.00003 -0.01099 -0.00002 -0.01101 1.01440 D11 -3.13382 -0.00004 -0.01043 0.00008 -0.01034 3.13902 D12 -1.09748 -0.00001 -0.01167 0.00118 -0.01050 -1.10798 D13 -1.01401 -0.00004 -0.01355 0.00173 -0.01181 -1.02582 D14 1.10995 -0.00004 -0.01299 0.00183 -0.01114 1.09881 D15 -3.13690 -0.00001 -0.01423 0.00293 -0.01130 3.13499 D16 -3.12377 0.00001 -0.00394 -0.00123 -0.00517 -3.12894 D17 0.01953 -0.00003 -0.00332 -0.00239 -0.00571 0.01382 D18 0.01901 -0.00010 -0.00615 -0.00010 -0.00626 0.01275 D19 -3.12088 -0.00014 -0.00553 -0.00127 -0.00680 -3.12767 D20 -3.14121 -0.00000 -0.00068 0.00030 -0.00039 3.14159 D21 0.00077 -0.00002 -0.00116 0.00033 -0.00084 -0.00007 D22 -0.00125 0.00003 -0.00130 0.00142 0.00013 -0.00112 D23 3.14073 0.00001 -0.00177 0.00145 -0.00032 3.14040 D24 3.14083 -0.00000 0.00201 -0.00174 0.00026 3.14109 D25 -0.00014 -0.00000 -0.00142 0.00099 -0.00042 -0.00055 D26 0.00095 -0.00004 0.00263 -0.00291 -0.00028 0.00067 D27 -3.14002 -0.00004 -0.00079 -0.00018 -0.00096 -3.14097 D28 0.00058 -0.00000 -0.00052 0.00059 0.00007 0.00065 D29 -3.14116 -0.00001 0.00150 -0.00101 0.00048 -3.14067 D30 -3.14141 0.00001 -0.00003 0.00057 0.00054 -3.14087 D31 0.00004 0.00001 0.00198 -0.00104 0.00095 0.00099 D32 0.00041 -0.00002 0.00103 -0.00115 -0.00012 0.00029 D33 3.14157 -0.00000 0.00124 -0.00108 0.00016 -3.14146 D34 -3.14105 -0.00002 -0.00099 0.00046 -0.00053 -3.14158 D35 0.00011 -0.00000 -0.00078 0.00053 -0.00025 -0.00014 D36 -0.00070 0.00001 0.00030 -0.00034 -0.00003 -0.00073 D37 3.14112 0.00001 -0.00064 0.00037 -0.00026 3.14086 D38 3.14133 -0.00000 0.00009 -0.00041 -0.00031 3.14101 D39 -0.00004 -0.00001 -0.00085 0.00030 -0.00054 -0.00058 D40 0.00001 0.00002 -0.00215 0.00239 0.00024 0.00025 D41 3.14099 0.00002 0.00120 -0.00031 0.00090 -3.14129 D42 3.14138 0.00002 -0.00121 0.00168 0.00046 -3.14134 D43 -0.00083 0.00002 0.00214 -0.00102 0.00113 0.00030 D44 -3.08928 -0.00001 -0.00433 0.00061 -0.00372 -3.09300 D45 -0.97442 0.00003 -0.00498 0.00161 -0.00336 -0.97778 D46 1.04858 -0.00001 -0.00563 0.00080 -0.00485 1.04374 D47 1.05326 -0.00003 -0.00485 0.00021 -0.00464 1.04862 D48 -3.11506 0.00001 -0.00551 0.00121 -0.00429 -3.11934 D49 -1.09206 -0.00002 -0.00616 0.00040 -0.00577 -1.09783 D50 -0.95065 -0.00002 -0.00440 0.00007 -0.00433 -0.95499 D51 1.16421 0.00002 -0.00506 0.00107 -0.00398 1.16023 D52 -3.09597 -0.00001 -0.00570 0.00026 -0.00546 -3.10143 D53 -3.07830 -0.00002 -0.00332 -0.00035 -0.00367 -3.08197 D54 -0.97832 -0.00002 -0.00312 -0.00035 -0.00347 -0.98179 D55 1.11977 -0.00002 -0.00342 -0.00011 -0.00353 1.11624 D56 1.06561 0.00005 -0.00205 0.00008 -0.00198 1.06363 D57 -3.11760 0.00005 -0.00185 0.00008 -0.00177 -3.11937 D58 -1.01950 0.00005 -0.00215 0.00032 -0.00184 -1.02134 D59 -0.95324 -0.00004 -0.00094 -0.00157 -0.00250 -0.95575 D60 1.14674 -0.00004 -0.00074 -0.00157 -0.00230 1.14444 D61 -3.03836 -0.00004 -0.00104 -0.00133 -0.00236 -3.04072 D62 2.10366 0.00004 0.01802 0.00065 0.01866 2.12232 D63 -2.03046 0.00005 0.01754 0.00090 0.01845 -2.01201 D64 0.04659 0.00011 0.01700 0.00245 0.01946 0.06605 D65 -2.50206 0.00002 -0.01002 -0.00022 -0.01025 -2.51231 D66 1.62649 0.00000 -0.01146 0.00024 -0.01123 1.61526 D67 -0.42181 -0.00011 -0.01091 -0.00192 -0.01283 -0.43464 D68 0.31385 -0.00009 -0.01618 -0.00196 -0.01815 0.29571 D69 -1.76616 -0.00012 -0.01726 -0.00211 -0.01936 -1.78552 D70 2.42759 -0.00013 -0.01679 -0.00193 -0.01873 2.40886 D71 -0.55587 0.00002 0.00926 0.00063 0.00989 -0.54598 D72 -2.59357 0.00003 0.00903 0.00081 0.00984 -2.58372 D73 1.51896 0.00004 0.01032 0.00056 0.01088 1.52984 D74 1.51012 -0.00001 0.00894 0.00052 0.00945 1.51957 D75 -0.52757 0.00001 0.00871 0.00070 0.00940 -0.51817 D76 -2.69823 0.00002 0.00999 0.00045 0.01044 -2.68780 D77 -2.61260 -0.00001 0.00751 0.00070 0.00822 -2.60438 D78 1.63289 0.00000 0.00729 0.00088 0.00817 1.64106 D79 -0.53777 0.00001 0.00857 0.00063 0.00921 -0.52856 D80 0.60383 0.00005 0.00108 0.00068 0.00176 0.60559 D81 2.71194 0.00001 0.00066 0.00065 0.00130 2.71325 D82 -1.47902 0.00001 0.00039 0.00037 0.00075 -1.47827 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.061222 0.001800 NO RMS Displacement 0.014382 0.001200 NO Predicted change in Energy=-1.201554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155977 0.153411 0.030048 2 6 0 0.148322 0.284735 1.544396 3 8 0 0.924774 -0.347131 2.235247 4 6 0 -0.843454 1.216510 2.180289 5 6 0 -0.833950 1.343531 3.573471 6 6 0 -1.728532 2.190180 4.210741 7 6 0 -2.648269 2.923362 3.463747 8 6 0 -2.668096 2.804640 2.078231 9 6 0 -1.770658 1.956071 1.439616 10 1 0 -1.798660 1.875024 0.360967 11 1 0 -3.382460 3.372838 1.494500 12 1 0 -3.347463 3.585206 3.961283 13 1 0 -1.711682 2.281442 5.290309 14 1 0 -0.112468 0.765225 4.136166 15 6 0 1.207716 -0.823509 -0.477560 16 6 0 1.226306 -0.978135 -1.995796 17 6 0 2.248451 -2.015815 -2.447563 18 1 0 2.285358 -2.064456 -3.536687 19 1 0 3.240468 -1.758720 -2.072733 20 1 0 1.972168 -3.001489 -2.070297 21 8 0 -0.072225 -1.370385 -2.485589 22 6 0 -0.533459 -0.397109 -3.420812 23 6 0 0.731567 0.369128 -3.787350 24 8 0 1.494448 0.294821 -2.588044 25 1 0 0.561063 1.419972 -4.019617 26 1 0 1.263429 -0.102229 -4.621976 27 1 0 -1.276265 0.256900 -2.950104 28 1 0 -0.993522 -0.909047 -4.267638 29 1 0 2.200750 -0.504936 -0.154082 30 1 0 1.043283 -1.808069 -0.035870 31 1 0 -0.840341 -0.162640 -0.295346 32 1 0 0.317677 1.145397 -0.403020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520051 0.000000 3 O 2.388409 1.216309 0.000000 4 C 2.598572 1.502060 2.361064 0.000000 5 C 3.866806 2.490593 2.782497 1.398993 0.000000 6 C 5.017768 3.776599 4.169000 2.419532 1.386797 7 C 5.227496 4.297346 4.997197 2.796063 2.408249 8 C 4.381719 3.816688 4.781949 2.421134 2.781128 9 C 2.991386 2.546925 3.633611 1.398304 2.409557 10 H 2.625655 2.778536 3.983465 2.157774 3.396076 11 H 5.002986 4.690980 5.739263 3.400972 3.864597 12 H 6.285374 5.380982 6.057598 3.879784 3.390171 13 H 5.973861 4.634471 4.815984 3.400019 2.144207 14 H 4.160119 2.648803 2.434482 2.136225 1.082405 15 C 1.522562 2.537484 2.768811 3.928503 5.027456 16 C 2.555395 3.910223 4.288451 5.151704 6.375854 17 C 3.901608 5.063478 5.144447 6.436211 7.552433 18 H 4.709012 5.991913 6.173785 7.296438 8.479316 19 H 4.194284 5.178870 5.090551 6.604438 7.622628 20 H 4.202784 5.214565 5.165303 6.617153 7.655430 21 O 2.949993 4.362206 4.932277 5.390476 6.682647 22 C 3.561857 5.057966 5.841228 5.837139 7.213883 23 C 3.866569 5.364215 6.068115 6.229884 7.588279 24 O 2.943791 4.346173 4.899058 5.390018 6.669745 25 H 4.262400 5.693624 6.509859 6.360259 7.720549 26 H 4.788854 6.278323 6.869947 7.242157 8.582224 27 H 3.308071 4.714950 5.665447 5.237280 6.628230 28 H 4.573868 6.042240 6.803170 6.790896 8.159814 29 H 2.156020 2.778645 2.713284 4.204740 5.149843 30 H 2.153848 2.770925 2.703028 4.197525 5.146254 31 H 1.094723 2.135943 3.090886 2.833872 4.151667 32 H 1.094409 2.135848 3.091385 2.833155 4.144633 6 7 8 9 10 6 C 0.000000 7 C 1.393367 0.000000 8 C 2.409967 1.390735 0.000000 9 C 2.781315 2.408933 1.390429 0.000000 10 H 3.863288 3.383503 2.137545 1.082052 0.000000 11 H 3.392952 2.149186 1.083470 2.146659 2.456983 12 H 2.151573 1.083721 2.148653 3.391047 4.276189 13 H 1.083550 2.150717 3.392036 3.864865 4.946832 14 H 2.155858 3.397057 3.863360 3.382173 4.281008 15 C 6.299527 6.666451 5.892152 4.502482 4.125955 16 C 7.569041 7.748588 6.787742 5.421569 4.779672 17 C 8.822686 9.127811 8.239662 6.858519 6.277386 18 H 9.707517 9.910857 8.931523 7.574926 6.884070 19 H 8.931227 9.340864 8.542007 7.158747 6.672316 20 H 8.949863 9.331557 8.511960 7.134819 6.626505 21 O 7.762848 7.776045 6.708043 5.418231 4.649316 22 C 8.146340 7.930644 6.711732 5.540025 4.589681 23 C 8.563747 8.397965 7.203781 6.008385 5.087072 24 O 7.759089 7.790733 6.737959 5.444513 4.694494 25 H 8.577543 8.280141 7.037650 5.960499 4.996487 26 H 9.603325 9.478107 8.294549 7.084151 6.173787 27 H 7.431004 7.080248 5.806232 4.732996 3.722152 28 H 9.056951 8.786346 7.540937 6.433164 5.461070 29 H 6.461779 6.953769 6.296203 4.936448 4.682389 30 H 6.457760 6.947037 6.286561 4.925858 4.668972 31 H 5.160375 5.188718 4.216551 2.892148 2.345463 32 H 5.154157 5.187474 4.221911 2.900628 2.365357 11 12 13 14 15 11 H 0.000000 12 H 2.476155 0.000000 13 H 4.288451 2.478284 0.000000 14 H 4.946807 4.295122 2.487659 0.000000 15 C 6.524421 7.738847 7.171605 5.055040 0.000000 16 C 7.235596 8.788073 8.505524 6.514029 1.526203 17 C 8.734106 10.186216 9.696584 7.526859 2.526981 18 H 9.327442 10.948375 10.619747 8.522285 3.472682 19 H 9.106109 10.409983 9.749928 7.494192 2.747959 20 H 9.056040 10.395335 9.780523 7.553411 2.804424 21 O 7.021177 8.766255 8.745756 6.957736 2.443257 22 C 6.818328 8.847190 9.189476 7.657426 3.446192 23 C 7.337944 9.328609 9.593242 7.978182 3.550184 24 O 7.065804 8.784328 8.734666 6.929536 2.405623 25 H 7.054824 9.146561 9.621965 8.209698 4.242350 26 H 8.430401 10.417766 10.620102 8.907897 4.207081 27 H 5.822339 7.945738 8.496633 7.199170 3.667550 28 H 7.565963 9.667187 10.101947 8.614138 4.383772 29 H 6.994797 8.027961 7.260332 5.036915 1.091899 30 H 6.983626 8.021428 7.258245 5.036218 1.091552 31 H 4.708027 6.200879 6.158922 4.585743 2.159743 32 H 4.717318 6.199440 6.150032 4.575344 2.162017 16 17 18 19 20 16 C 0.000000 17 C 1.525010 0.000000 18 H 2.162413 1.090835 0.000000 19 H 2.161500 1.091190 1.774506 0.000000 20 H 2.157736 1.090970 1.768169 1.775688 0.000000 21 O 1.442200 2.409058 2.672964 3.360832 2.648115 22 C 2.337741 3.362506 3.277072 4.232473 3.858089 23 C 2.295549 3.127925 2.898176 3.709748 3.981007 24 O 1.429362 2.434604 2.663015 2.744297 3.370748 25 H 3.207696 4.138027 3.917608 4.590605 5.033924 26 H 2.768648 3.059436 2.464249 3.626470 3.926714 27 H 2.949385 4.223908 4.291612 5.023284 4.684387 28 H 3.177054 3.879175 3.552507 4.844195 4.242869 29 H 2.136673 2.746833 3.725759 2.516786 3.155457 30 H 2.136258 2.704043 3.723467 2.996476 2.534950 31 H 2.797783 4.196061 4.888066 4.728592 4.372611 32 H 2.805695 4.230993 4.898448 4.445734 4.765901 21 22 23 24 25 21 O 0.000000 22 C 1.426409 0.000000 23 C 2.316585 1.523732 0.000000 24 O 2.288640 2.298843 1.423321 0.000000 25 H 3.246596 2.204162 1.089630 2.046112 0.000000 26 H 2.820698 2.181412 1.096201 2.085161 1.781363 27 H 2.076907 1.095926 2.178294 2.794526 2.423297 28 H 2.058475 1.091262 2.200076 3.234243 2.811152 29 H 3.369176 4.261344 4.015361 2.657564 4.619113 30 H 2.727096 3.991836 4.348672 3.337557 5.150051 31 H 2.616451 3.149236 3.866233 3.304085 4.282381 32 H 3.289115 3.494399 3.496796 2.623471 3.635161 26 27 28 29 30 26 H 0.000000 27 H 3.061728 0.000000 28 H 2.422878 1.781929 0.000000 29 H 4.582884 4.526342 5.223794 0.000000 30 H 4.898032 4.258775 4.781702 1.746957 0.000000 31 H 4.811364 2.722826 4.044711 3.063554 2.514519 32 H 4.500067 3.133323 4.568944 2.516254 3.063375 31 32 31 H 0.000000 32 H 1.750303 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.224192 -0.291249 -0.002606 2 6 0 -1.089470 -1.055981 0.002998 3 8 0 -1.110205 -2.272111 0.005535 4 6 0 -2.374334 -0.277969 0.005240 5 6 0 -3.579053 -0.988887 0.025990 6 6 0 -4.793399 -0.319141 0.028958 7 6 0 -4.821911 1.073811 0.010416 8 6 0 -3.630870 1.791507 -0.011416 9 6 0 -2.413537 1.119655 -0.013849 10 1 0 -1.495706 1.692491 -0.030671 11 1 0 -3.649565 2.874710 -0.026560 12 1 0 -5.770621 1.597638 0.012852 13 1 0 -5.720396 -0.879915 0.045969 14 1 0 -3.536074 -2.070354 0.039514 15 6 0 1.443748 -1.202767 -0.006250 16 6 0 2.774248 -0.455222 -0.021789 17 6 0 3.960642 -1.410713 -0.093642 18 1 0 4.898956 -0.856738 -0.042657 19 1 0 3.925706 -2.121108 0.733893 20 1 0 3.939792 -1.962367 -1.034629 21 8 0 2.841790 0.444778 -1.146679 22 6 0 3.048320 1.773690 -0.671304 23 6 0 3.527958 1.567163 0.760148 24 8 0 2.854410 0.372470 1.140783 25 1 0 3.230783 2.360454 1.445474 26 1 0 4.615488 1.438374 0.808596 27 1 0 2.108339 2.336313 -0.702061 28 1 0 3.782153 2.268650 -1.309547 29 1 0 1.427002 -1.852903 0.870840 30 1 0 1.411820 -1.861514 -0.876030 31 1 0 0.240251 0.363394 -0.879876 32 1 0 0.244911 0.368401 0.870413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261318 0.2368659 0.2090301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.9184058099 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.45D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001255 0.000030 0.000454 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) = -730.903524527 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139678 0.000064598 0.000272883 2 6 -0.000185720 -0.000165230 -0.000107478 3 8 -0.000023012 0.000140571 -0.000135720 4 6 -0.000037680 -0.000006339 -0.000059596 5 6 -0.000018174 0.000036562 0.000125772 6 6 0.000035830 0.000000103 0.000009521 7 6 -0.000019495 -0.000001220 0.000012795 8 6 0.000023580 -0.000031039 0.000002254 9 6 0.000081030 0.000057444 0.000058305 10 1 -0.000023861 0.000031669 -0.000026718 11 1 0.000016625 -0.000011988 -0.000010930 12 1 -0.000001908 -0.000010321 -0.000016493 13 1 0.000005020 -0.000022951 -0.000007421 14 1 -0.000022507 0.000040895 0.000002305 15 6 0.000110505 -0.000008662 -0.000037333 16 6 -0.000007154 -0.000055059 -0.000244238 17 6 0.000040131 -0.000000802 0.000005081 18 1 0.000007554 -0.000014756 0.000009144 19 1 0.000005654 0.000006018 -0.000006397 20 1 0.000004039 0.000001472 -0.000007527 21 8 -0.000040559 0.000113557 0.000266002 22 6 -0.000027805 -0.000025619 -0.000063170 23 6 0.000042398 0.000013190 -0.000064948 24 8 -0.000020181 -0.000019888 0.000131044 25 1 -0.000000422 -0.000010843 0.000007515 26 1 -0.000013599 0.000019726 0.000011727 27 1 -0.000018795 -0.000033665 -0.000007438 28 1 0.000030756 0.000011834 -0.000027113 29 1 -0.000029996 -0.000013685 -0.000021703 30 1 -0.000001835 -0.000031939 -0.000030826 31 1 -0.000005974 -0.000004935 0.000002780 32 1 -0.000044122 -0.000068698 -0.000042081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272883 RMS 0.000069610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173914 RMS 0.000040102 Search for a local minimum. Step number 10 out of a maximum of 184 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 5 6 7 8 9 10 DE= -1.36D-05 DEPred=-1.20D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 3.7570D+00 2.0849D-01 Trust test= 1.13D+00 RLast= 6.95D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00192 0.00303 0.00431 0.00474 Eigenvalues --- 0.00555 0.01044 0.01596 0.02099 0.02137 Eigenvalues --- 0.02153 0.02180 0.02184 0.02198 0.02236 Eigenvalues --- 0.02274 0.03104 0.03511 0.03869 0.04613 Eigenvalues --- 0.04883 0.05058 0.05128 0.05298 0.05676 Eigenvalues --- 0.05681 0.05729 0.06064 0.08001 0.08592 Eigenvalues --- 0.09134 0.09613 0.10179 0.11016 0.11121 Eigenvalues --- 0.11887 0.12158 0.12407 0.14555 0.15951 Eigenvalues --- 0.15961 0.15998 0.16000 0.16008 0.16020 Eigenvalues --- 0.16027 0.16108 0.19557 0.21510 0.21990 Eigenvalues --- 0.22015 0.22032 0.22448 0.23613 0.25046 Eigenvalues --- 0.26088 0.27739 0.28307 0.29723 0.29826 Eigenvalues --- 0.30336 0.31308 0.32928 0.33682 0.33928 Eigenvalues --- 0.34148 0.34461 0.34468 0.34516 0.34568 Eigenvalues --- 0.34584 0.34653 0.34691 0.35227 0.35279 Eigenvalues --- 0.35341 0.35428 0.35668 0.35674 0.37131 Eigenvalues --- 0.40123 0.40851 0.42067 0.42427 0.44843 Eigenvalues --- 0.45934 0.46722 0.47402 0.47651 0.76447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.13470560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86721 -0.86967 -0.12985 0.06885 0.11605 RFO-DIIS coefs: -0.03407 -0.04111 0.02260 Iteration 1 RMS(Cart)= 0.01772388 RMS(Int)= 0.00009866 Iteration 2 RMS(Cart)= 0.00015719 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87248 -0.00015 0.00018 -0.00048 -0.00030 2.87218 R2 2.87722 0.00011 -0.00018 0.00037 0.00020 2.87742 R3 2.06873 0.00001 -0.00015 0.00024 0.00010 2.06882 R4 2.06813 -0.00005 0.00041 -0.00061 -0.00020 2.06793 R5 2.29849 -0.00016 -0.00040 0.00026 -0.00014 2.29835 R6 2.83848 0.00006 -0.00015 0.00039 0.00024 2.83873 R7 2.64371 0.00013 -0.00009 0.00021 0.00012 2.64383 R8 2.64241 -0.00004 0.00013 -0.00009 0.00004 2.64245 R9 2.62067 -0.00005 0.00003 -0.00003 0.00000 2.62067 R10 2.04545 -0.00004 0.00001 -0.00008 -0.00007 2.04538 R11 2.63308 -0.00000 -0.00009 0.00002 -0.00007 2.63301 R12 2.04761 -0.00001 -0.00006 0.00004 -0.00003 2.04759 R13 2.62811 -0.00000 0.00018 -0.00010 0.00009 2.62819 R14 2.04794 -0.00001 0.00001 -0.00003 -0.00002 2.04792 R15 2.62753 -0.00004 -0.00037 0.00019 -0.00018 2.62735 R16 2.04746 -0.00001 -0.00004 0.00001 -0.00003 2.04743 R17 2.04478 0.00002 0.00008 -0.00002 0.00006 2.04485 R18 2.88411 -0.00001 -0.00044 0.00022 -0.00022 2.88389 R19 2.06339 -0.00004 -0.00006 0.00001 -0.00005 2.06334 R20 2.06273 0.00002 -0.00001 -0.00002 -0.00003 2.06270 R21 2.88185 0.00004 0.00018 0.00019 0.00037 2.88222 R22 2.72536 -0.00005 0.00020 -0.00022 -0.00004 2.72532 R23 2.70110 -0.00005 -0.00100 0.00007 -0.00093 2.70017 R24 2.06138 -0.00001 0.00002 -0.00001 0.00001 2.06139 R25 2.06205 0.00000 0.00003 -0.00000 0.00003 2.06208 R26 2.06163 -0.00000 -0.00003 -0.00001 -0.00004 2.06160 R27 2.69552 0.00004 0.00002 0.00027 0.00028 2.69580 R28 2.87944 0.00003 0.00104 -0.00002 0.00104 2.88047 R29 2.07100 -0.00001 -0.00008 -0.00007 -0.00015 2.07085 R30 2.06219 0.00000 0.00021 -0.00002 0.00019 2.06238 R31 2.68969 0.00003 -0.00041 0.00022 -0.00017 2.68951 R32 2.05910 -0.00001 -0.00003 -0.00003 -0.00006 2.05905 R33 2.07152 -0.00002 -0.00006 -0.00005 -0.00012 2.07140 A1 1.97257 0.00014 0.00015 0.00047 0.00061 1.97319 A2 1.89282 -0.00006 -0.00013 -0.00047 -0.00061 1.89221 A3 1.89300 0.00000 -0.00030 0.00117 0.00087 1.89388 A4 1.92233 -0.00002 -0.00040 -0.00006 -0.00048 1.92185 A5 1.92580 -0.00007 0.00068 -0.00074 -0.00004 1.92576 A6 1.85306 0.00000 -0.00001 -0.00041 -0.00042 1.85265 A7 2.11503 -0.00014 0.00039 -0.00064 -0.00026 2.11477 A8 2.06994 0.00017 -0.00066 0.00093 0.00026 2.07020 A9 2.09821 -0.00004 0.00029 -0.00028 -0.00000 2.09821 A10 2.06397 0.00002 0.00098 -0.00062 0.00036 2.06433 A11 2.14322 0.00002 -0.00125 0.00093 -0.00031 2.14291 A12 2.07599 -0.00004 0.00027 -0.00031 -0.00004 2.07595 A13 2.10443 0.00002 -0.00014 0.00020 0.00006 2.10449 A14 2.06430 0.00002 0.00006 0.00001 0.00008 2.06438 A15 2.11445 -0.00004 0.00008 -0.00022 -0.00014 2.11431 A16 2.09519 -0.00001 -0.00015 0.00006 -0.00008 2.09511 A17 2.09350 -0.00001 0.00014 -0.00015 -0.00001 2.09349 A18 2.09449 0.00003 0.00001 0.00009 0.00010 2.09459 A19 2.09276 -0.00001 0.00023 -0.00022 0.00001 2.09278 A20 2.09567 0.00002 -0.00010 0.00016 0.00006 2.09573 A21 2.09476 -0.00001 -0.00013 0.00006 -0.00008 2.09468 A22 2.09493 0.00004 -0.00008 0.00017 0.00008 2.09502 A23 2.09598 0.00000 -0.00004 0.00001 -0.00003 2.09595 A24 2.09227 -0.00004 0.00012 -0.00018 -0.00005 2.09222 A25 2.10306 0.00000 -0.00014 0.00010 -0.00003 2.10303 A26 2.10084 0.00004 -0.00027 0.00029 0.00003 2.10087 A27 2.07929 -0.00004 0.00039 -0.00039 0.00001 2.07929 A28 1.98785 -0.00006 -0.00083 0.00018 -0.00065 1.98720 A29 1.92011 0.00002 0.00094 -0.00035 0.00059 1.92070 A30 1.91747 0.00004 0.00005 0.00010 0.00015 1.91763 A31 1.88934 0.00001 0.00030 -0.00014 0.00016 1.88950 A32 1.88913 -0.00001 0.00001 -0.00013 -0.00012 1.88901 A33 1.85489 -0.00000 -0.00047 0.00037 -0.00010 1.85479 A34 1.95174 0.00001 0.00017 -0.00008 0.00008 1.95181 A35 1.93310 -0.00006 -0.00176 -0.00010 -0.00184 1.93127 A36 1.90100 -0.00002 0.00044 -0.00014 0.00032 1.90132 A37 1.89422 0.00005 0.00107 0.00033 0.00141 1.89563 A38 1.93639 0.00000 0.00044 0.00002 0.00048 1.93687 A39 1.84461 0.00002 -0.00042 -0.00004 -0.00050 1.84411 A40 1.92708 0.00002 0.00048 0.00026 0.00074 1.92782 A41 1.92544 -0.00000 0.00000 -0.00010 -0.00009 1.92535 A42 1.92047 0.00000 -0.00007 -0.00003 -0.00011 1.92036 A43 1.89939 -0.00001 -0.00015 -0.00006 -0.00021 1.89918 A44 1.88972 -0.00001 -0.00031 -0.00007 -0.00038 1.88934 A45 1.90108 0.00000 0.00004 -0.00001 0.00004 1.90112 A46 1.90523 0.00000 0.00049 0.00013 0.00047 1.90570 A47 1.80533 -0.00001 0.00120 0.00016 0.00130 1.80662 A48 1.92277 -0.00002 -0.00127 -0.00014 -0.00140 1.92137 A49 1.90182 0.00003 0.00110 0.00013 0.00125 1.90308 A50 1.94543 0.00002 0.00072 -0.00019 0.00055 1.94598 A51 1.98149 -0.00002 -0.00133 0.00001 -0.00131 1.98018 A52 1.90446 -0.00000 -0.00037 0.00004 -0.00034 1.90412 A53 1.78855 -0.00002 0.00055 0.00005 0.00057 1.78912 A54 1.98923 -0.00001 -0.00058 0.00013 -0.00043 1.98881 A55 1.94952 0.00002 0.00029 -0.00014 0.00014 1.94966 A56 1.89002 0.00002 -0.00009 0.00017 0.00009 1.89011 A57 1.93804 -0.00000 0.00028 -0.00021 0.00008 1.93812 A58 1.90531 -0.00000 -0.00039 0.00001 -0.00038 1.90493 A59 1.87033 0.00000 -0.00091 0.00008 -0.00091 1.86942 D1 0.00124 0.00001 -0.00554 -0.00006 -0.00561 -0.00437 D2 -3.14025 -0.00006 -0.00642 0.00066 -0.00577 3.13716 D3 2.13792 0.00003 -0.00609 -0.00016 -0.00625 2.13167 D4 -1.00357 -0.00004 -0.00697 0.00055 -0.00641 -1.00998 D5 -2.13999 0.00000 -0.00633 -0.00027 -0.00660 -2.14659 D6 1.00170 -0.00007 -0.00721 0.00044 -0.00676 0.99494 D7 3.13451 -0.00002 -0.00849 0.00123 -0.00727 3.12724 D8 -1.02406 -0.00003 -0.00798 0.00091 -0.00708 -1.03113 D9 1.01212 0.00000 -0.00797 0.00120 -0.00677 1.00536 D10 1.01440 -0.00002 -0.00811 0.00155 -0.00656 1.00784 D11 3.13902 -0.00003 -0.00760 0.00123 -0.00637 3.13265 D12 -1.10798 0.00000 -0.00758 0.00152 -0.00606 -1.11404 D13 -1.02582 0.00003 -0.00827 0.00253 -0.00574 -1.03156 D14 1.09881 0.00002 -0.00776 0.00221 -0.00555 1.09326 D15 3.13499 0.00006 -0.00774 0.00250 -0.00524 3.12975 D16 -3.12894 -0.00000 -0.01326 -0.00045 -0.01371 3.14054 D17 0.01382 -0.00002 -0.01416 -0.00032 -0.01448 -0.00067 D18 0.01275 -0.00007 -0.01412 0.00026 -0.01387 -0.00111 D19 -3.12767 -0.00009 -0.01503 0.00038 -0.01464 3.14087 D20 3.14159 0.00001 -0.00044 0.00064 0.00020 -3.14139 D21 -0.00007 -0.00000 -0.00072 0.00066 -0.00006 -0.00013 D22 -0.00112 0.00003 0.00042 0.00052 0.00095 -0.00017 D23 3.14040 0.00002 0.00015 0.00054 0.00068 3.14109 D24 3.14109 -0.00001 0.00122 -0.00102 0.00019 3.14128 D25 -0.00055 0.00000 -0.00115 0.00086 -0.00028 -0.00083 D26 0.00067 -0.00003 0.00031 -0.00090 -0.00059 0.00008 D27 -3.14097 -0.00002 -0.00205 0.00099 -0.00106 3.14115 D28 0.00065 -0.00001 -0.00063 0.00012 -0.00052 0.00013 D29 -3.14067 -0.00002 0.00031 -0.00085 -0.00054 -3.14121 D30 -3.14087 0.00000 -0.00035 0.00010 -0.00024 -3.14112 D31 0.00099 -0.00001 0.00060 -0.00087 -0.00027 0.00072 D32 0.00029 -0.00001 0.00011 -0.00040 -0.00029 -0.00000 D33 -3.14146 -0.00001 0.00037 -0.00040 -0.00004 -3.14149 D34 -3.14158 -0.00000 -0.00084 0.00057 -0.00026 3.14134 D35 -0.00014 0.00000 -0.00058 0.00057 -0.00001 -0.00015 D36 -0.00073 0.00001 0.00062 0.00003 0.00065 -0.00008 D37 3.14086 0.00001 0.00015 0.00031 0.00046 3.14132 D38 3.14101 0.00001 0.00036 0.00003 0.00039 3.14141 D39 -0.00058 0.00000 -0.00011 0.00032 0.00021 -0.00038 D40 0.00025 0.00001 -0.00083 0.00063 -0.00020 0.00004 D41 -3.14129 0.00000 0.00149 -0.00123 0.00026 -3.14103 D42 -3.14134 0.00001 -0.00036 0.00034 -0.00002 -3.14136 D43 0.00030 0.00000 0.00197 -0.00152 0.00045 0.00075 D44 -3.09300 -0.00001 -0.00255 -0.00031 -0.00286 -3.09586 D45 -0.97778 0.00001 -0.00229 -0.00001 -0.00228 -0.98007 D46 1.04374 -0.00001 -0.00352 -0.00020 -0.00374 1.04000 D47 1.04862 -0.00001 -0.00342 0.00012 -0.00329 1.04533 D48 -3.11934 0.00002 -0.00316 0.00042 -0.00272 -3.12206 D49 -1.09783 -0.00001 -0.00439 0.00024 -0.00417 -1.10200 D50 -0.95499 -0.00001 -0.00303 -0.00017 -0.00319 -0.95818 D51 1.16023 0.00002 -0.00277 0.00014 -0.00262 1.15762 D52 -3.10143 -0.00000 -0.00401 -0.00005 -0.00407 -3.10551 D53 -3.08197 -0.00001 -0.00299 0.00019 -0.00279 -3.08476 D54 -0.98179 -0.00001 -0.00286 0.00022 -0.00263 -0.98442 D55 1.11624 -0.00001 -0.00285 0.00013 -0.00272 1.11352 D56 1.06363 0.00003 -0.00162 0.00014 -0.00150 1.06213 D57 -3.11937 0.00003 -0.00150 0.00017 -0.00134 -3.12071 D58 -1.02134 0.00003 -0.00149 0.00008 -0.00143 -1.02277 D59 -0.95575 -0.00003 -0.00199 -0.00002 -0.00199 -0.95773 D60 1.14444 -0.00003 -0.00186 0.00001 -0.00183 1.14261 D61 -3.04072 -0.00003 -0.00185 -0.00008 -0.00192 -3.04264 D62 2.12232 0.00002 0.01588 0.00087 0.01675 2.13907 D63 -2.01201 0.00003 0.01567 0.00094 0.01661 -1.99541 D64 0.06605 0.00007 0.01650 0.00111 0.01761 0.08366 D65 -2.51231 0.00001 -0.00926 -0.00026 -0.00952 -2.52182 D66 1.61526 0.00001 -0.01007 -0.00009 -0.01015 1.60511 D67 -0.43464 -0.00006 -0.01133 -0.00047 -0.01179 -0.44643 D68 0.29571 -0.00005 -0.01495 -0.00124 -0.01619 0.27952 D69 -1.78552 -0.00005 -0.01586 -0.00103 -0.01688 -1.80240 D70 2.40886 -0.00006 -0.01531 -0.00107 -0.01639 2.39247 D71 -0.54598 0.00003 0.00773 0.00098 0.00871 -0.53726 D72 -2.58372 0.00002 0.00777 0.00069 0.00847 -2.57526 D73 1.52984 0.00002 0.00851 0.00070 0.00921 1.53904 D74 1.51957 0.00000 0.00727 0.00081 0.00808 1.52766 D75 -0.51817 0.00000 0.00732 0.00052 0.00784 -0.51034 D76 -2.68780 0.00000 0.00805 0.00053 0.00857 -2.67922 D77 -2.60438 0.00000 0.00633 0.00072 0.00706 -2.59732 D78 1.64106 0.00000 0.00638 0.00043 0.00681 1.64787 D79 -0.52856 -0.00000 0.00711 0.00044 0.00755 -0.52101 D80 0.60559 0.00002 0.00219 -0.00030 0.00187 0.60745 D81 2.71325 0.00001 0.00177 -0.00005 0.00171 2.71495 D82 -1.47827 0.00001 0.00140 -0.00006 0.00134 -1.47693 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.066821 0.001800 NO RMS Displacement 0.017732 0.001200 NO Predicted change in Energy=-5.599377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157221 0.156624 0.032468 2 6 0 0.146490 0.283754 1.546994 3 8 0 0.918984 -0.353068 2.237604 4 6 0 -0.843049 1.217663 2.183545 5 6 0 -0.847659 1.328272 3.578215 6 6 0 -1.741090 2.175943 4.215745 7 6 0 -2.645113 2.927064 3.467463 8 6 0 -2.650181 2.825483 2.080406 9 6 0 -1.754258 1.975626 1.441590 10 1 0 -1.770548 1.908292 0.361724 11 1 0 -3.352052 3.408004 1.495666 12 1 0 -3.343473 3.589722 3.965065 13 1 0 -1.735522 2.253958 5.296455 14 1 0 -0.138148 0.736371 4.141922 15 6 0 1.211468 -0.816906 -0.476758 16 6 0 1.225054 -0.973640 -1.994717 17 6 0 2.252710 -2.004943 -2.449243 18 1 0 2.284094 -2.057475 -3.538367 19 1 0 3.244847 -1.738874 -2.081003 20 1 0 1.986261 -2.991433 -2.067129 21 8 0 -0.073763 -1.374908 -2.476309 22 6 0 -0.537218 -0.418211 -3.427628 23 6 0 0.721737 0.359745 -3.792659 24 8 0 1.480639 0.299866 -2.590135 25 1 0 0.540740 1.407422 -4.031079 26 1 0 1.261981 -0.109719 -4.622876 27 1 0 -1.292377 0.231376 -2.970840 28 1 0 -0.983246 -0.944407 -4.273352 29 1 0 2.204416 -0.494193 -0.157233 30 1 0 1.052414 -1.801485 -0.033187 31 1 0 -0.837985 -0.160968 -0.294994 32 1 0 0.316880 1.149770 -0.398425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519890 0.000000 3 O 2.388031 1.216236 0.000000 4 C 2.598745 1.502189 2.361118 0.000000 5 C 3.867151 2.491025 2.783014 1.399056 0.000000 6 C 5.018072 3.776979 4.169524 2.419631 1.386799 7 C 5.227581 4.297480 4.997460 2.796056 2.408162 8 C 4.381594 3.816580 4.781928 2.421043 2.781035 9 C 2.991345 2.546838 3.633548 1.398323 2.409596 10 H 2.625460 2.778313 3.983247 2.157836 3.396168 11 H 5.002741 4.690775 5.739153 3.400863 3.864489 12 H 6.285407 5.381109 6.057908 3.879768 3.390118 13 H 5.974181 4.634882 4.816592 3.400092 2.144189 14 H 4.160644 2.649440 2.435330 2.136297 1.082367 15 C 1.522665 2.537952 2.769197 3.929087 5.028379 16 C 2.554847 3.909994 4.288511 5.151381 6.375931 17 C 3.901581 5.064011 5.145294 6.436741 7.553334 18 H 4.709213 5.992628 6.174979 7.296974 8.480382 19 H 4.194414 5.182007 5.097103 6.605935 7.627760 20 H 4.202851 5.212820 5.160501 6.617380 7.652507 21 O 2.948373 4.357365 4.924497 5.387714 6.675578 22 C 3.575604 5.070214 5.849753 5.852766 7.226922 23 C 3.871890 5.371087 6.075449 6.236954 7.598080 24 O 2.941088 4.346958 4.903962 5.387940 6.672865 25 H 4.268958 5.703768 6.522176 6.369650 7.735326 26 H 4.792042 6.282232 6.873358 7.247101 8.589313 27 H 3.335683 4.741719 5.688548 5.267100 6.655153 28 H 4.588357 6.054842 6.808869 6.810706 8.174995 29 H 2.156515 2.782921 2.721671 4.206749 5.156559 30 H 2.154036 2.768735 2.696703 4.197849 5.142750 31 H 1.094774 2.135390 3.088348 2.836160 4.149659 32 H 1.094302 2.136275 3.093493 2.831363 4.147490 6 7 8 9 10 6 C 0.000000 7 C 1.393329 0.000000 8 C 2.409984 1.390780 0.000000 9 C 2.781409 2.408945 1.390331 0.000000 10 H 3.863416 3.383545 2.137490 1.082086 0.000000 11 H 3.392934 2.149197 1.083455 2.146526 2.456851 12 H 2.151568 1.083712 2.148640 3.390993 4.276139 13 H 1.083536 2.150730 3.392081 3.864945 4.946947 14 H 2.155746 3.396896 3.863230 3.382212 4.281124 15 C 6.300344 6.666889 5.892234 4.502646 4.125793 16 C 7.568865 7.747844 6.786561 5.420579 4.778281 17 C 8.823396 9.128021 8.239483 6.858521 6.277065 18 H 9.708254 9.910820 8.930899 7.574573 6.883178 19 H 8.935010 9.340668 8.538269 7.155223 6.665052 20 H 8.948152 9.333270 8.516757 7.139627 6.634775 21 O 7.757068 7.774781 6.711547 5.422183 4.659711 22 C 8.160888 7.948355 6.732354 5.560658 4.614423 23 C 8.573134 8.404533 7.207121 6.011571 5.086096 24 O 7.760104 7.785787 6.727286 5.433925 4.676614 25 H 8.591129 8.287768 7.038688 5.961542 4.988952 26 H 9.610615 9.483724 8.297856 7.086898 6.173722 27 H 7.458531 7.109737 5.838502 4.767104 3.761207 28 H 9.076105 8.813075 7.573703 6.463870 5.499242 29 H 6.466806 6.954232 6.292407 4.932275 4.673498 30 H 6.455775 6.948772 6.291687 4.931424 4.678409 31 H 5.159798 5.192083 4.224390 2.901778 2.362792 32 H 5.155467 5.184329 4.213795 2.890901 2.347453 11 12 13 14 15 11 H 0.000000 12 H 2.476090 0.000000 13 H 4.288471 2.478381 0.000000 14 H 4.946662 4.294997 2.487493 0.000000 15 C 6.524265 7.739228 7.172513 5.056317 0.000000 16 C 7.234050 8.787190 8.505503 6.514660 1.526089 17 C 8.733593 10.186309 9.697426 7.528244 2.527116 18 H 9.326258 10.948143 10.620727 8.524064 3.473181 19 H 9.099559 10.409363 9.755699 7.503085 2.749228 20 H 9.063327 10.397357 9.776920 7.547314 2.803240 21 O 7.028514 8.765263 8.737618 6.947130 2.441595 22 C 6.841201 8.865128 9.202501 7.667490 3.453186 23 C 7.338529 9.334932 9.604070 7.989920 3.552400 24 O 7.050474 8.778716 8.738448 6.937694 2.405409 25 H 7.049899 9.153571 9.638511 8.228557 4.246258 26 H 8.432096 10.423474 10.628505 8.916161 4.206300 27 H 5.855160 7.974475 8.522639 7.223479 3.686268 28 H 7.605017 9.695385 10.118135 8.622995 4.387157 29 H 6.988100 8.028124 7.267610 5.048230 1.091873 30 H 6.991100 8.023401 7.254260 5.028885 1.091535 31 H 4.718533 6.204292 6.156439 4.580525 2.159525 32 H 4.706194 6.196095 6.153312 4.581779 2.161998 16 17 18 19 20 16 C 0.000000 17 C 1.525207 0.000000 18 H 2.163127 1.090841 0.000000 19 H 2.161618 1.091205 1.774390 0.000000 20 H 2.157816 1.090950 1.767915 1.775707 0.000000 21 O 1.442176 2.410426 2.674576 3.361831 2.650336 22 C 2.338234 3.355392 3.264851 4.226294 3.852321 23 C 2.294307 3.120961 2.889391 3.701359 3.975786 24 O 1.428868 2.434766 2.664909 2.743739 3.370733 25 H 3.206948 4.132466 3.909931 4.584121 5.029569 26 H 2.766758 3.049278 2.452474 3.612066 3.919274 27 H 2.956744 4.223840 4.283932 5.025942 4.685367 28 H 3.173267 3.863098 3.529113 4.828493 4.227968 29 H 2.136672 2.745543 3.725891 2.516470 3.151429 30 H 2.136055 2.705445 3.724091 3.000705 2.534752 31 H 2.793855 4.194452 4.885037 4.727487 4.373598 32 H 2.807454 4.231489 4.900570 4.443908 4.766652 21 22 23 24 25 21 O 0.000000 22 C 1.426558 0.000000 23 C 2.318323 1.524280 0.000000 24 O 2.287791 2.299734 1.423230 0.000000 25 H 3.245965 2.204333 1.089601 2.046072 0.000000 26 H 2.827131 2.181950 1.096139 2.085092 1.781047 27 H 2.075989 1.095848 2.179109 2.799865 2.422294 28 H 2.059577 1.091363 2.199737 3.232981 2.812886 29 H 3.368066 4.268233 4.017944 2.659586 4.625002 30 H 2.723800 3.995323 4.349011 3.337220 5.151897 31 H 2.610712 3.157535 3.864911 3.294853 4.280078 32 H 3.293053 3.516264 3.508400 2.623026 3.648654 26 27 28 29 30 26 H 0.000000 27 H 3.061097 0.000000 28 H 2.420727 1.781731 0.000000 29 H 4.580172 4.546470 5.225545 0.000000 30 H 4.896043 4.273215 4.780951 1.746857 0.000000 31 H 4.810723 2.742363 4.057365 3.063694 2.516634 32 H 4.508383 3.170248 4.592489 2.514673 3.063383 31 32 31 H 0.000000 32 H 1.749984 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.222491 -0.291991 0.002429 2 6 0 -1.091526 -1.055810 0.005187 3 8 0 -1.112723 -2.271861 0.006099 4 6 0 -2.376209 -0.277248 0.006862 5 6 0 -3.581611 -0.987433 0.008097 6 6 0 -4.795515 -0.316875 0.009420 7 6 0 -4.822868 1.076186 0.009370 8 6 0 -3.631141 1.793161 0.007995 9 6 0 -2.414333 1.120555 0.006774 10 1 0 -1.496004 1.692903 0.006243 11 1 0 -3.648975 2.876469 0.007693 12 1 0 -5.771148 1.600775 0.010495 13 1 0 -5.722960 -0.877138 0.010727 14 1 0 -3.539587 -2.068984 0.007673 15 6 0 1.442120 -1.203578 0.007160 16 6 0 2.772042 -0.455419 -0.015552 17 6 0 3.959389 -1.410918 -0.074588 18 1 0 4.897661 -0.856161 -0.031871 19 1 0 3.925291 -2.109741 0.762796 20 1 0 3.938519 -1.975605 -1.007788 21 8 0 2.837678 0.431022 -1.151239 22 6 0 3.064466 1.763089 -0.693820 23 6 0 3.534932 1.570924 0.743248 24 8 0 2.850052 0.386780 1.136091 25 1 0 3.240568 2.375586 1.416374 26 1 0 4.621095 1.434485 0.799442 27 1 0 2.133663 2.339754 -0.737921 28 1 0 3.809277 2.237702 -1.334969 29 1 0 1.425929 -1.845865 0.889991 30 1 0 1.410477 -1.870149 -0.856629 31 1 0 0.242344 0.358858 -0.877646 32 1 0 0.240369 0.371726 0.872290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268797 0.2366418 0.2088780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7827672467 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.43D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001760 0.000065 0.000357 Ang= 0.21 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -730.903530978 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081264 0.000081353 0.000201680 2 6 -0.000067884 0.000008115 -0.000124954 3 8 0.000001400 0.000004845 0.000008293 4 6 -0.000026241 0.000000965 -0.000099519 5 6 -0.000009989 -0.000009882 0.000057149 6 6 0.000042327 -0.000012576 -0.000015319 7 6 -0.000025754 0.000028277 -0.000028113 8 6 -0.000030618 0.000007058 0.000058631 9 6 0.000075713 -0.000036102 0.000037285 10 1 -0.000033786 0.000010819 -0.000002207 11 1 0.000013438 0.000005944 -0.000012469 12 1 -0.000003104 -0.000005029 -0.000009088 13 1 0.000000649 -0.000021850 0.000000439 14 1 0.000006716 0.000022819 0.000005410 15 6 0.000068173 -0.000027376 0.000015180 16 6 -0.000136864 -0.000057285 -0.000128684 17 6 0.000032291 0.000003077 0.000016082 18 1 0.000002236 -0.000003095 0.000005925 19 1 0.000005000 0.000002263 -0.000002194 20 1 0.000000723 0.000002254 0.000000246 21 8 0.000048757 0.000042404 0.000131064 22 6 -0.000044470 0.000025475 -0.000059255 23 6 -0.000015930 -0.000006289 -0.000040393 24 8 0.000070179 0.000028312 0.000037021 25 1 0.000000762 -0.000006446 0.000018361 26 1 0.000005211 0.000014157 0.000011128 27 1 -0.000001697 -0.000029724 0.000003130 28 1 0.000016929 -0.000006061 0.000000518 29 1 -0.000011731 0.000016421 0.000004880 30 1 -0.000015693 -0.000014273 -0.000033455 31 1 -0.000036259 0.000009521 0.000002049 32 1 -0.000011749 -0.000078090 -0.000058821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201680 RMS 0.000046280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122447 RMS 0.000023075 Search for a local minimum. Step number 11 out of a maximum of 184 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 5 6 7 8 9 10 11 DE= -6.45D-06 DEPred=-5.60D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 3.7570D+00 1.9374D-01 Trust test= 1.15D+00 RLast= 6.46D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00191 0.00323 0.00431 0.00474 Eigenvalues --- 0.00528 0.01057 0.01596 0.02101 0.02138 Eigenvalues --- 0.02154 0.02181 0.02184 0.02198 0.02235 Eigenvalues --- 0.02283 0.03111 0.03513 0.03948 0.04602 Eigenvalues --- 0.04886 0.05054 0.05133 0.05278 0.05673 Eigenvalues --- 0.05683 0.05728 0.06066 0.07993 0.08585 Eigenvalues --- 0.09101 0.09630 0.10191 0.11018 0.11128 Eigenvalues --- 0.11907 0.12182 0.12425 0.14539 0.15950 Eigenvalues --- 0.15962 0.15998 0.16000 0.16007 0.16017 Eigenvalues --- 0.16028 0.16097 0.19558 0.21527 0.21992 Eigenvalues --- 0.22013 0.22025 0.22424 0.23632 0.25074 Eigenvalues --- 0.26152 0.27760 0.28311 0.29760 0.29832 Eigenvalues --- 0.30400 0.31520 0.32813 0.33690 0.33982 Eigenvalues --- 0.34155 0.34460 0.34468 0.34515 0.34570 Eigenvalues --- 0.34583 0.34653 0.34691 0.35238 0.35282 Eigenvalues --- 0.35336 0.35408 0.35671 0.35689 0.37200 Eigenvalues --- 0.39875 0.40843 0.42093 0.42478 0.44337 Eigenvalues --- 0.45982 0.46541 0.47591 0.47642 0.77812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10676801D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37527 -0.77378 0.91130 -0.41222 -0.05660 RFO-DIIS coefs: -0.09562 0.07521 -0.01510 -0.00847 Iteration 1 RMS(Cart)= 0.00457404 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87218 -0.00012 0.00014 -0.00053 -0.00039 2.87179 R2 2.87742 0.00003 0.00024 -0.00020 0.00004 2.87746 R3 2.06882 0.00003 0.00005 0.00013 0.00018 2.06900 R4 2.06793 -0.00005 -0.00005 -0.00004 -0.00009 2.06784 R5 2.29835 0.00000 -0.00016 0.00012 -0.00004 2.29832 R6 2.83873 -0.00002 0.00010 -0.00025 -0.00015 2.83857 R7 2.64383 0.00004 0.00016 -0.00009 0.00007 2.64390 R8 2.64245 -0.00004 -0.00005 -0.00006 -0.00010 2.64235 R9 2.62067 -0.00003 -0.00000 -0.00004 -0.00005 2.62062 R10 2.04538 -0.00001 -0.00007 0.00005 -0.00002 2.04536 R11 2.63301 0.00002 -0.00005 0.00009 0.00004 2.63305 R12 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R13 2.62819 -0.00003 0.00006 -0.00008 -0.00002 2.62817 R14 2.04792 -0.00001 -0.00002 0.00001 -0.00002 2.04790 R15 2.62735 0.00003 -0.00011 0.00011 0.00000 2.62735 R16 2.04743 0.00000 -0.00003 0.00003 -0.00000 2.04743 R17 2.04485 0.00000 0.00006 -0.00001 0.00005 2.04490 R18 2.88389 0.00001 -0.00005 -0.00006 -0.00011 2.88378 R19 2.06334 -0.00000 -0.00004 0.00004 -0.00000 2.06334 R20 2.06270 0.00000 -0.00003 -0.00001 -0.00004 2.06266 R21 2.88222 0.00002 0.00012 -0.00001 0.00011 2.88233 R22 2.72532 -0.00007 -0.00002 -0.00016 -0.00020 2.72511 R23 2.70017 0.00002 -0.00020 -0.00000 -0.00022 2.69995 R24 2.06139 -0.00001 -0.00000 -0.00001 -0.00001 2.06138 R25 2.06208 0.00000 -0.00001 0.00002 0.00002 2.06210 R26 2.06160 -0.00000 0.00000 -0.00001 -0.00001 2.06159 R27 2.69580 0.00003 0.00015 -0.00003 0.00012 2.69593 R28 2.88047 0.00002 0.00015 0.00018 0.00036 2.88083 R29 2.07085 -0.00001 -0.00003 -0.00003 -0.00006 2.07079 R30 2.06238 -0.00000 0.00004 -0.00001 0.00003 2.06241 R31 2.68951 0.00003 0.00002 -0.00002 0.00002 2.68953 R32 2.05905 -0.00001 -0.00002 -0.00003 -0.00005 2.05900 R33 2.07140 -0.00001 -0.00004 -0.00000 -0.00004 2.07136 A1 1.97319 0.00002 0.00056 -0.00033 0.00022 1.97340 A2 1.89221 -0.00003 -0.00024 -0.00015 -0.00038 1.89183 A3 1.89388 0.00005 -0.00010 0.00077 0.00066 1.89453 A4 1.92185 0.00002 -0.00018 0.00014 -0.00004 1.92181 A5 1.92576 -0.00006 0.00009 -0.00025 -0.00019 1.92557 A6 1.85265 -0.00001 -0.00013 -0.00018 -0.00030 1.85235 A7 2.11477 -0.00004 -0.00007 0.00017 0.00011 2.11488 A8 2.07020 0.00010 -0.00007 -0.00003 -0.00010 2.07010 A9 2.09821 -0.00006 0.00013 -0.00014 -0.00000 2.09821 A10 2.06433 -0.00007 0.00048 -0.00033 0.00015 2.06448 A11 2.14291 0.00009 -0.00051 0.00032 -0.00020 2.14271 A12 2.07595 -0.00002 0.00004 0.00001 0.00005 2.07599 A13 2.10449 0.00001 -0.00001 -0.00004 -0.00005 2.10444 A14 2.06438 0.00001 0.00007 0.00000 0.00008 2.06446 A15 2.11431 -0.00001 -0.00007 0.00004 -0.00003 2.11429 A16 2.09511 0.00001 -0.00009 0.00010 0.00002 2.09513 A17 2.09349 -0.00002 0.00006 -0.00014 -0.00008 2.09341 A18 2.09459 0.00001 0.00003 0.00003 0.00006 2.09465 A19 2.09278 -0.00002 0.00008 -0.00009 -0.00001 2.09277 A20 2.09573 0.00002 -0.00007 0.00010 0.00004 2.09576 A21 2.09468 0.00000 -0.00001 -0.00001 -0.00003 2.09465 A22 2.09502 0.00001 0.00002 -0.00001 0.00001 2.09502 A23 2.09595 0.00001 0.00004 0.00003 0.00007 2.09602 A24 2.09222 -0.00002 -0.00006 -0.00002 -0.00008 2.09214 A25 2.10303 0.00001 -0.00005 0.00004 -0.00001 2.10301 A26 2.10087 0.00003 -0.00003 0.00009 0.00006 2.10092 A27 2.07929 -0.00004 0.00009 -0.00013 -0.00004 2.07925 A28 1.98720 -0.00002 -0.00007 -0.00031 -0.00038 1.98683 A29 1.92070 -0.00001 0.00008 -0.00003 0.00005 1.92074 A30 1.91763 0.00002 0.00010 0.00013 0.00023 1.91786 A31 1.88950 0.00001 -0.00011 0.00017 0.00006 1.88957 A32 1.88901 -0.00001 0.00002 -0.00008 -0.00006 1.88895 A33 1.85479 0.00001 -0.00002 0.00014 0.00012 1.85491 A34 1.95181 -0.00002 0.00011 -0.00028 -0.00018 1.95163 A35 1.93127 -0.00002 -0.00051 -0.00003 -0.00052 1.93074 A36 1.90132 -0.00001 0.00006 -0.00015 -0.00008 1.90124 A37 1.89563 0.00003 0.00032 0.00025 0.00058 1.89621 A38 1.93687 -0.00000 0.00022 -0.00008 0.00015 1.93702 A39 1.84411 0.00002 -0.00021 0.00033 0.00006 1.84417 A40 1.92782 0.00001 0.00026 -0.00007 0.00019 1.92801 A41 1.92535 0.00000 -0.00006 0.00007 0.00002 1.92537 A42 1.92036 -0.00000 -0.00002 -0.00004 -0.00007 1.92029 A43 1.89918 -0.00000 -0.00007 0.00001 -0.00006 1.89912 A44 1.88934 -0.00000 -0.00011 0.00002 -0.00009 1.88925 A45 1.90112 0.00000 -0.00000 0.00001 0.00001 1.90113 A46 1.90570 0.00002 0.00030 -0.00008 0.00009 1.90578 A47 1.80662 -0.00002 0.00037 0.00002 0.00034 1.80697 A48 1.92137 -0.00001 -0.00032 -0.00024 -0.00055 1.92082 A49 1.90308 0.00001 0.00034 -0.00012 0.00024 1.90332 A50 1.94598 0.00002 0.00007 0.00024 0.00032 1.94630 A51 1.98018 0.00000 -0.00035 0.00003 -0.00032 1.97987 A52 1.90412 -0.00000 -0.00009 0.00005 -0.00004 1.90408 A53 1.78912 0.00000 0.00010 0.00024 0.00031 1.78943 A54 1.98881 -0.00000 -0.00009 -0.00003 -0.00011 1.98870 A55 1.94966 0.00001 -0.00002 0.00017 0.00014 1.94980 A56 1.89011 -0.00000 0.00009 -0.00028 -0.00018 1.88993 A57 1.93812 -0.00001 0.00004 -0.00013 -0.00008 1.93804 A58 1.90493 -0.00000 -0.00009 0.00001 -0.00008 1.90485 A59 1.86942 -0.00002 -0.00006 -0.00029 -0.00044 1.86898 D1 -0.00437 -0.00001 -0.00276 -0.00045 -0.00320 -0.00757 D2 3.13716 -0.00001 -0.00365 0.00055 -0.00310 3.13406 D3 2.13167 0.00001 -0.00279 -0.00059 -0.00338 2.12829 D4 -1.00998 0.00001 -0.00369 0.00041 -0.00328 -1.01326 D5 -2.14659 0.00001 -0.00309 -0.00048 -0.00358 -2.15018 D6 0.99494 0.00001 -0.00398 0.00052 -0.00348 0.99146 D7 3.12724 -0.00001 -0.00196 0.00117 -0.00079 3.12645 D8 -1.03113 -0.00001 -0.00209 0.00115 -0.00094 -1.03207 D9 1.00536 0.00000 -0.00201 0.00139 -0.00062 1.00473 D10 1.00784 -0.00001 -0.00191 0.00148 -0.00043 1.00741 D11 3.13265 -0.00001 -0.00204 0.00146 -0.00057 3.13208 D12 -1.11404 0.00001 -0.00196 0.00170 -0.00026 -1.11430 D13 -1.03156 0.00003 -0.00169 0.00176 0.00008 -1.03148 D14 1.09326 0.00003 -0.00182 0.00175 -0.00007 1.09319 D15 3.12975 0.00004 -0.00174 0.00198 0.00024 3.12999 D16 3.14054 0.00000 -0.00254 0.00030 -0.00224 3.13830 D17 -0.00067 0.00000 -0.00210 -0.00038 -0.00248 -0.00315 D18 -0.00111 0.00000 -0.00343 0.00129 -0.00214 -0.00325 D19 3.14087 -0.00000 -0.00299 0.00061 -0.00238 3.13849 D20 -3.14139 0.00000 0.00030 -0.00035 -0.00005 -3.14143 D21 -0.00013 0.00001 0.00006 0.00002 0.00008 -0.00005 D22 -0.00017 0.00000 -0.00012 0.00031 0.00019 0.00002 D23 3.14109 0.00001 -0.00036 0.00067 0.00031 3.14140 D24 3.14128 0.00000 -0.00007 0.00040 0.00032 -3.14158 D25 -0.00083 0.00001 -0.00034 0.00045 0.00010 -0.00073 D26 0.00008 -0.00000 0.00037 -0.00029 0.00008 0.00016 D27 3.14115 0.00000 0.00009 -0.00024 -0.00014 3.14101 D28 0.00013 -0.00000 -0.00009 -0.00017 -0.00026 -0.00013 D29 -3.14121 -0.00001 0.00011 -0.00035 -0.00025 -3.14146 D30 -3.14112 -0.00001 0.00016 -0.00054 -0.00039 -3.14150 D31 0.00072 -0.00001 0.00035 -0.00073 -0.00037 0.00035 D32 -0.00000 -0.00000 0.00005 0.00001 0.00006 0.00006 D33 -3.14149 -0.00000 0.00015 -0.00006 0.00009 -3.14140 D34 3.14134 0.00000 -0.00015 0.00019 0.00005 3.14139 D35 -0.00015 0.00000 -0.00004 0.00012 0.00008 -0.00007 D36 -0.00008 0.00000 0.00020 0.00001 0.00020 0.00012 D37 3.14132 0.00001 -0.00003 0.00031 0.00029 -3.14158 D38 3.14141 0.00000 0.00010 0.00008 0.00017 3.14158 D39 -0.00038 0.00001 -0.00013 0.00039 0.00025 -0.00012 D40 0.00004 -0.00000 -0.00041 0.00014 -0.00027 -0.00023 D41 -3.14103 -0.00001 -0.00014 0.00009 -0.00006 -3.14109 D42 -3.14136 -0.00000 -0.00018 -0.00017 -0.00035 3.14147 D43 0.00075 -0.00001 0.00008 -0.00022 -0.00014 0.00062 D44 -3.09586 -0.00002 -0.00102 -0.00021 -0.00124 -3.09710 D45 -0.98007 -0.00001 -0.00090 -0.00011 -0.00099 -0.98105 D46 1.04000 0.00000 -0.00141 0.00018 -0.00125 1.03874 D47 1.04533 -0.00000 -0.00100 -0.00009 -0.00109 1.04423 D48 -3.12206 0.00001 -0.00087 0.00001 -0.00084 -3.12290 D49 -1.10200 0.00002 -0.00139 0.00030 -0.00111 -1.10310 D50 -0.95818 -0.00001 -0.00093 -0.00031 -0.00123 -0.95942 D51 1.15762 -0.00000 -0.00080 -0.00020 -0.00098 1.15663 D52 -3.10551 0.00001 -0.00132 0.00009 -0.00125 -3.10675 D53 -3.08476 0.00000 -0.00057 -0.00008 -0.00065 -3.08541 D54 -0.98442 0.00000 -0.00053 -0.00007 -0.00060 -0.98502 D55 1.11352 0.00000 -0.00058 -0.00003 -0.00061 1.11291 D56 1.06213 0.00002 -0.00022 -0.00003 -0.00027 1.06186 D57 -3.12071 0.00002 -0.00018 -0.00002 -0.00022 -3.12093 D58 -1.02277 0.00002 -0.00023 0.00001 -0.00023 -1.02300 D59 -0.95773 -0.00002 -0.00027 -0.00052 -0.00077 -0.95851 D60 1.14261 -0.00002 -0.00023 -0.00051 -0.00072 1.14189 D61 -3.04264 -0.00002 -0.00028 -0.00048 -0.00074 -3.04337 D62 2.13907 0.00002 0.00420 0.00058 0.00479 2.14386 D63 -1.99541 0.00000 0.00422 0.00038 0.00461 -1.99080 D64 0.08366 0.00002 0.00452 0.00059 0.00512 0.08877 D65 -2.52182 -0.00000 -0.00238 -0.00026 -0.00263 -2.52446 D66 1.60511 0.00003 -0.00270 0.00024 -0.00245 1.60266 D67 -0.44643 -0.00001 -0.00307 -0.00019 -0.00325 -0.44968 D68 0.27952 -0.00002 -0.00413 -0.00069 -0.00482 0.27469 D69 -1.80240 -0.00002 -0.00426 -0.00087 -0.00512 -1.80752 D70 2.39247 -0.00002 -0.00417 -0.00071 -0.00489 2.38759 D71 -0.53726 0.00001 0.00223 0.00047 0.00270 -0.53456 D72 -2.57526 0.00002 0.00210 0.00067 0.00278 -2.57248 D73 1.53904 0.00001 0.00232 0.00054 0.00285 1.54189 D74 1.52766 -0.00000 0.00209 0.00031 0.00241 1.53006 D75 -0.51034 -0.00000 0.00197 0.00051 0.00248 -0.50786 D76 -2.67922 -0.00001 0.00218 0.00038 0.00255 -2.67667 D77 -2.59732 0.00001 0.00176 0.00059 0.00236 -2.59496 D78 1.64787 0.00001 0.00164 0.00079 0.00243 1.65031 D79 -0.52101 0.00000 0.00185 0.00065 0.00251 -0.51850 D80 0.60745 -0.00000 0.00056 -0.00025 0.00029 0.60774 D81 2.71495 -0.00000 0.00054 -0.00029 0.00024 2.71519 D82 -1.47693 -0.00001 0.00051 -0.00052 -0.00002 -1.47695 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017451 0.001800 NO RMS Displacement 0.004575 0.001200 NO Predicted change in Energy=-3.871249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156194 0.155546 0.033500 2 6 0 0.144819 0.281663 1.547901 3 8 0 0.915534 -0.357135 2.238638 4 6 0 -0.843281 1.217049 2.184324 5 6 0 -0.850599 1.324919 3.579232 6 6 0 -1.742947 2.173940 4.216430 7 6 0 -2.642933 2.929400 3.467611 8 6 0 -2.645077 2.830712 2.080350 9 6 0 -1.750444 1.979253 1.441857 10 1 0 -1.764496 1.914206 0.361792 11 1 0 -3.343584 3.416765 1.495117 12 1 0 -3.340404 3.593193 3.964931 13 1 0 -1.739632 2.249611 5.297313 14 1 0 -0.144005 0.729959 4.143362 15 6 0 1.211645 -0.816395 -0.476331 16 6 0 1.224501 -0.972354 -1.994319 17 6 0 2.254609 -2.000839 -2.449870 18 1 0 2.285136 -2.053515 -3.539004 19 1 0 3.246389 -1.731996 -2.082658 20 1 0 1.991260 -2.988020 -2.067397 21 8 0 -0.073881 -1.376412 -2.474423 22 6 0 -0.538030 -0.423840 -3.429634 23 6 0 0.718885 0.358644 -3.792796 24 8 0 1.476291 0.302048 -2.589158 25 1 0 0.534418 1.405576 -4.031708 26 1 0 1.262234 -0.108885 -4.622049 27 1 0 -1.297414 0.223318 -2.976497 28 1 0 -0.979167 -0.953641 -4.275693 29 1 0 2.204283 -0.492332 -0.157212 30 1 0 1.054223 -1.801419 -0.033218 31 1 0 -0.838702 -0.163182 -0.294116 32 1 0 0.314428 1.148888 -0.397347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519685 0.000000 3 O 2.387902 1.216216 0.000000 4 C 2.598419 1.502107 2.361025 0.000000 5 C 3.866947 2.491094 2.783114 1.399092 0.000000 6 C 5.017724 3.776960 4.169596 2.419607 1.386774 7 C 5.227093 4.297368 4.997437 2.796019 2.408170 8 C 4.381007 3.816369 4.781775 2.420988 2.781044 9 C 2.990760 2.546582 3.633319 1.398269 2.409615 10 H 2.624826 2.778046 3.982977 2.157843 3.396232 11 H 5.002032 4.690481 5.738923 3.400775 3.864496 12 H 6.284884 5.380990 6.057903 3.879722 3.390126 13 H 5.973859 4.634875 4.816692 3.400048 2.144116 14 H 4.160653 2.649681 2.435646 2.136370 1.082357 15 C 1.522686 2.537984 2.769415 3.928957 5.028486 16 C 2.554504 3.909679 4.288576 5.150754 6.375576 17 C 3.901342 5.063911 5.145580 6.436418 7.553347 18 H 4.709048 5.992546 6.175327 7.296579 8.480327 19 H 4.194073 5.182231 5.098699 6.605256 7.628044 20 H 4.202766 5.212537 5.159523 6.617731 7.652583 21 O 2.947797 4.356160 4.922480 5.387201 6.674370 22 C 3.579236 5.073447 5.852060 5.856809 7.230495 23 C 3.872779 5.372013 6.076941 6.237242 7.598932 24 O 2.939805 4.346089 4.904752 5.385515 6.671561 25 H 4.269841 5.704998 6.524541 6.369666 7.736355 26 H 4.792430 6.282469 6.873926 7.246931 8.589579 27 H 3.343299 4.749064 5.694884 5.275207 6.662638 28 H 4.592220 6.058346 6.810449 6.816317 8.179744 29 H 2.156568 2.783499 2.723830 4.206236 5.157104 30 H 2.154209 2.768786 2.695648 4.198709 5.143163 31 H 1.094869 2.135000 3.087039 2.836851 4.149387 32 H 1.094256 2.136548 3.094811 2.830187 4.147464 6 7 8 9 10 6 C 0.000000 7 C 1.393350 0.000000 8 C 2.409984 1.390768 0.000000 9 C 2.781406 2.408941 1.390332 0.000000 10 H 3.863439 3.383546 2.137486 1.082113 0.000000 11 H 3.392963 2.149225 1.083452 2.146480 2.456752 12 H 2.151603 1.083704 2.148605 3.390971 4.276108 13 H 1.083533 2.150785 3.392102 3.864939 4.946967 14 H 2.155699 3.396885 3.863229 3.382235 4.281204 15 C 6.300296 6.666591 5.891715 4.502117 4.125051 16 C 7.568244 7.746832 6.785268 5.419371 4.776776 17 C 8.823196 9.127418 8.238549 6.857632 6.275845 18 H 9.707914 9.909993 8.929715 7.573513 6.881754 19 H 8.934670 9.339070 8.535708 7.152896 6.661764 20 H 8.948554 9.334234 8.518043 7.140659 6.636149 21 O 7.756178 7.774819 6.712443 5.422969 4.661594 22 C 8.164716 7.952787 6.737334 5.565629 4.620128 23 C 8.573426 8.403816 7.205637 6.010453 5.084049 24 O 7.757803 7.781738 6.721913 5.428988 4.670103 25 H 8.591191 8.285975 7.035442 5.958994 4.984631 26 H 9.610469 9.482832 8.296412 7.085725 6.171925 27 H 7.466031 7.117572 5.846913 4.776022 3.771132 28 H 9.081920 8.820707 7.582602 6.472025 5.508861 29 H 6.466714 6.952921 6.290119 4.930073 4.670332 30 H 6.456558 6.950209 6.293538 4.933100 4.680499 31 H 5.159925 5.193256 4.226639 2.904290 2.367034 32 H 5.154655 5.182095 4.210247 2.887191 2.341779 11 12 13 14 15 11 H 0.000000 12 H 2.476110 0.000000 13 H 4.288543 2.478492 0.000000 14 H 4.946659 4.294987 2.487362 0.000000 15 C 6.523524 7.738890 7.172544 5.056734 0.000000 16 C 7.232422 8.786082 8.505000 6.514738 1.526033 17 C 8.732304 10.185629 9.697377 7.528699 2.526962 18 H 9.324636 10.947194 10.620553 8.524506 3.473157 19 H 9.096042 10.407537 9.755900 7.504620 2.749327 20 H 9.064951 10.398461 9.777079 7.546937 2.802721 21 O 7.030132 8.765411 8.736283 6.945271 2.441017 22 C 6.846499 8.869580 9.206019 7.670513 3.455063 23 C 7.336061 9.333942 9.604694 7.991562 3.552812 24 O 7.043718 8.774296 8.736795 6.937961 2.405201 25 H 7.044826 9.151292 9.639207 8.230947 4.246939 26 H 8.429917 10.422374 10.628614 8.917040 4.205961 27 H 5.863467 7.982060 8.529791 7.230451 3.691505 28 H 7.615325 9.703454 10.123318 8.626267 4.387897 29 H 6.984989 8.026652 7.268051 5.050088 1.091872 30 H 6.993279 8.024947 7.254724 5.028662 1.091514 31 H 4.721421 6.205510 6.156080 4.579467 2.159586 32 H 4.701674 6.193698 6.153040 4.582980 2.161845 16 17 18 19 20 16 C 0.000000 17 C 1.525264 0.000000 18 H 2.163310 1.090835 0.000000 19 H 2.161687 1.091214 1.774352 0.000000 20 H 2.157816 1.090946 1.767849 1.775719 0.000000 21 O 1.442068 2.410887 2.675213 3.362159 2.650991 22 C 2.338271 3.353461 3.261605 4.224624 3.850716 23 C 2.293845 3.119145 2.887225 3.699139 3.974431 24 O 1.428751 2.434845 2.665542 2.743561 3.370752 25 H 3.206512 4.130972 3.908079 4.582351 5.028378 26 H 2.766219 3.046746 2.449673 3.608305 3.917542 27 H 2.958777 4.223870 4.281945 5.026764 4.685566 28 H 3.171935 3.858440 3.522514 4.823957 4.223588 29 H 2.136669 2.744887 3.725634 2.515968 3.150023 30 H 2.135945 2.705717 3.724143 3.001770 2.534551 31 H 2.793252 4.194381 4.884774 4.727370 4.374119 32 H 2.806817 4.230595 4.899907 4.442541 4.766009 21 22 23 24 25 21 O 0.000000 22 C 1.426624 0.000000 23 C 2.318838 1.524468 0.000000 24 O 2.287668 2.300174 1.423240 0.000000 25 H 3.245708 2.204405 1.089574 2.045934 0.000000 26 H 2.829157 2.182201 1.096117 2.085025 1.780958 27 H 2.075632 1.095815 2.179477 2.801726 2.422151 28 H 2.059818 1.091378 2.199696 3.232712 2.813605 29 H 3.367654 4.270096 4.018463 2.659958 4.626254 30 H 2.722633 3.996077 4.348880 3.336996 5.151983 31 H 2.609715 3.160667 3.865118 3.292848 4.279725 32 H 3.292745 3.520642 3.509579 2.621278 3.650049 26 27 28 29 30 26 H 0.000000 27 H 3.061046 0.000000 28 H 2.420218 1.781691 0.000000 29 H 4.579220 4.552187 5.225805 0.000000 30 H 4.895437 4.276990 4.780376 1.746918 0.000000 31 H 4.811224 2.748629 4.061712 3.063795 2.516953 32 H 4.508707 3.179108 4.597345 2.514522 3.063364 31 32 31 H 0.000000 32 H 1.749827 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221994 -0.292523 0.001769 2 6 0 -1.091945 -1.056069 0.004210 3 8 0 -1.113432 -2.272095 0.004243 4 6 0 -2.376376 -0.277250 0.006546 5 6 0 -3.582081 -0.986990 0.004729 6 6 0 -4.795673 -0.315920 0.006566 7 6 0 -4.822445 1.077168 0.010410 8 6 0 -3.630421 1.793624 0.012330 9 6 0 -2.413894 1.120510 0.010273 10 1 0 -1.495327 1.692523 0.012289 11 1 0 -3.647719 2.876934 0.015327 12 1 0 -5.770480 1.602183 0.012025 13 1 0 -5.723315 -0.875851 0.005256 14 1 0 -3.540556 -2.068545 0.001662 15 6 0 1.441717 -1.203995 0.010102 16 6 0 2.771261 -0.455304 -0.013350 17 6 0 3.959033 -1.410687 -0.066958 18 1 0 4.897174 -0.855622 -0.025546 19 1 0 3.924192 -2.105995 0.773328 20 1 0 3.939375 -1.979291 -0.997800 21 8 0 2.837402 0.426862 -1.152195 22 6 0 3.069066 1.759946 -0.700004 23 6 0 3.535034 1.572460 0.739345 24 8 0 2.846957 0.391155 1.135175 25 1 0 3.240118 2.380282 1.408390 26 1 0 4.620754 1.434342 0.799412 27 1 0 2.140815 2.340210 -0.749559 28 1 0 3.817727 2.228563 -1.341105 29 1 0 1.424864 -1.843838 0.894693 30 1 0 1.411265 -1.872856 -0.851930 31 1 0 0.242892 0.356308 -0.879888 32 1 0 0.239201 0.373460 0.869851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268958 0.2366409 0.2088830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7915545757 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.44D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 0.000057 0.000093 Ang= 0.06 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) = -730.903531494 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046041 0.000039712 0.000110569 2 6 -0.000044968 0.000055577 -0.000090953 3 8 0.000036033 -0.000041428 0.000037147 4 6 -0.000027459 0.000002887 -0.000069276 5 6 -0.000010235 -0.000008997 0.000018977 6 6 0.000031788 -0.000005658 -0.000010935 7 6 -0.000020987 0.000023314 -0.000025460 8 6 -0.000035145 0.000006583 0.000052730 9 6 0.000041870 -0.000007402 0.000020964 10 1 -0.000033304 0.000008344 0.000021637 11 1 0.000002952 0.000004966 -0.000005192 12 1 -0.000002967 -0.000000905 -0.000002263 13 1 -0.000003327 -0.000011222 0.000002491 14 1 0.000007172 0.000009187 0.000002476 15 6 0.000031532 -0.000019624 0.000028169 16 6 -0.000085370 -0.000064435 -0.000011574 17 6 0.000017985 -0.000000152 -0.000006260 18 1 0.000004484 -0.000005805 -0.000004345 19 1 -0.000003312 0.000004058 -0.000002208 20 1 0.000001392 0.000002295 0.000000240 21 8 0.000083647 0.000036093 0.000071311 22 6 -0.000030341 0.000020791 -0.000039839 23 6 -0.000014291 0.000023622 -0.000027767 24 8 0.000032115 -0.000012718 -0.000029968 25 1 -0.000011801 0.000002447 0.000000433 26 1 -0.000003430 0.000007608 0.000005217 27 1 0.000005855 -0.000014420 -0.000007312 28 1 0.000008812 0.000000157 -0.000006202 29 1 -0.000008993 0.000014820 0.000011403 30 1 -0.000018386 -0.000009352 -0.000016117 31 1 -0.000002257 0.000010521 0.000007007 32 1 0.000004894 -0.000070864 -0.000035099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110569 RMS 0.000031175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150404 RMS 0.000025938 Search for a local minimum. Step number 12 out of a maximum of 184 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 5 6 7 8 9 10 11 12 DE= -5.16D-07 DEPred=-3.87D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.83D-02 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00203 0.00317 0.00427 0.00453 Eigenvalues --- 0.00497 0.01076 0.01597 0.02099 0.02135 Eigenvalues --- 0.02153 0.02181 0.02184 0.02199 0.02228 Eigenvalues --- 0.02300 0.03129 0.03516 0.04013 0.04587 Eigenvalues --- 0.04869 0.05055 0.05117 0.05256 0.05672 Eigenvalues --- 0.05682 0.05729 0.06052 0.08082 0.08611 Eigenvalues --- 0.09308 0.09631 0.10245 0.11021 0.11148 Eigenvalues --- 0.11903 0.12142 0.12358 0.14520 0.15940 Eigenvalues --- 0.15962 0.15975 0.15998 0.16001 0.16022 Eigenvalues --- 0.16027 0.16057 0.19663 0.21648 0.21972 Eigenvalues --- 0.22003 0.22065 0.22427 0.23662 0.25093 Eigenvalues --- 0.26142 0.27733 0.28307 0.29230 0.29802 Eigenvalues --- 0.30629 0.31475 0.32829 0.33690 0.33887 Eigenvalues --- 0.34137 0.34439 0.34467 0.34515 0.34578 Eigenvalues --- 0.34596 0.34653 0.34698 0.35206 0.35266 Eigenvalues --- 0.35294 0.35382 0.35656 0.35680 0.37124 Eigenvalues --- 0.38741 0.40857 0.42140 0.42499 0.43827 Eigenvalues --- 0.45773 0.46452 0.47483 0.47749 0.80700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.75014937D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61500 -0.98349 -0.99022 0.38943 -0.10078 RFO-DIIS coefs: 0.04046 0.01167 -0.04042 0.06145 -0.00312 Iteration 1 RMS(Cart)= 0.00773273 RMS(Int)= 0.00004223 Iteration 2 RMS(Cart)= 0.00003006 RMS(Int)= 0.00003926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87179 -0.00004 -0.00069 0.00033 -0.00036 2.87143 R2 2.87746 0.00003 0.00035 -0.00009 0.00026 2.87772 R3 2.06900 -0.00000 -0.00009 -0.00005 -0.00014 2.06886 R4 2.06784 -0.00005 -0.00019 0.00015 -0.00004 2.06780 R5 2.29832 0.00007 -0.00009 0.00026 0.00017 2.29849 R6 2.83857 0.00005 -0.00016 0.00035 0.00019 2.83876 R7 2.64390 0.00002 0.00025 -0.00005 0.00020 2.64410 R8 2.64235 0.00000 -0.00015 0.00006 -0.00009 2.64225 R9 2.62062 -0.00001 -0.00012 0.00002 -0.00010 2.62053 R10 2.04536 0.00000 -0.00005 0.00002 -0.00003 2.04533 R11 2.63305 0.00001 0.00007 0.00001 0.00008 2.63313 R12 2.04758 0.00000 0.00001 0.00000 0.00001 2.04759 R13 2.62817 -0.00003 -0.00013 -0.00002 -0.00014 2.62803 R14 2.04790 0.00000 -0.00003 0.00003 -0.00000 2.04790 R15 2.62735 0.00005 0.00014 0.00003 0.00017 2.62752 R16 2.04743 0.00000 -0.00000 0.00001 0.00001 2.04744 R17 2.04490 -0.00002 -0.00001 -0.00003 -0.00005 2.04485 R18 2.88378 0.00006 -0.00003 0.00022 0.00020 2.88398 R19 2.06334 -0.00000 -0.00007 -0.00001 -0.00008 2.06326 R20 2.06266 0.00000 0.00006 0.00000 0.00006 2.06272 R21 2.88233 0.00002 0.00021 -0.00001 0.00019 2.88253 R22 2.72511 -0.00007 -0.00056 -0.00009 -0.00059 2.72453 R23 2.69995 0.00004 -0.00013 0.00011 0.00003 2.69997 R24 2.06138 0.00000 -0.00003 0.00006 0.00002 2.06140 R25 2.06210 -0.00000 0.00002 -0.00003 -0.00001 2.06208 R26 2.06159 -0.00000 -0.00001 0.00000 -0.00001 2.06158 R27 2.69593 0.00005 0.00025 0.00004 0.00028 2.69621 R28 2.88083 -0.00000 0.00064 -0.00013 0.00044 2.88127 R29 2.07079 -0.00002 -0.00016 -0.00000 -0.00017 2.07062 R30 2.06241 0.00000 0.00004 0.00003 0.00006 2.06247 R31 2.68953 0.00003 0.00006 0.00000 0.00003 2.68957 R32 2.05900 0.00000 -0.00004 0.00005 0.00001 2.05901 R33 2.07136 -0.00001 -0.00010 0.00002 -0.00008 2.07128 A1 1.97340 0.00000 0.00046 -0.00023 0.00027 1.97367 A2 1.89183 -0.00001 0.00093 -0.00005 0.00088 1.89271 A3 1.89453 0.00004 -0.00017 -0.00005 -0.00020 1.89433 A4 1.92181 0.00001 0.00018 -0.00016 0.00004 1.92185 A5 1.92557 -0.00004 -0.00104 0.00031 -0.00069 1.92488 A6 1.85235 -0.00000 -0.00047 0.00019 -0.00031 1.85204 A7 2.11488 -0.00007 -0.00047 0.00003 -0.00043 2.11445 A8 2.07010 0.00014 0.00092 -0.00013 0.00079 2.07089 A9 2.09821 -0.00007 -0.00046 0.00010 -0.00036 2.09785 A10 2.06448 -0.00011 -0.00067 0.00010 -0.00058 2.06390 A11 2.14271 0.00015 0.00083 -0.00001 0.00082 2.14353 A12 2.07599 -0.00004 -0.00016 -0.00009 -0.00025 2.07575 A13 2.10444 0.00002 0.00009 0.00005 0.00015 2.10459 A14 2.06446 -0.00001 0.00009 -0.00014 -0.00005 2.06441 A15 2.11429 -0.00002 -0.00019 0.00009 -0.00010 2.11419 A16 2.09513 0.00001 0.00005 0.00000 0.00005 2.09518 A17 2.09341 -0.00001 -0.00018 0.00008 -0.00010 2.09331 A18 2.09465 -0.00000 0.00013 -0.00008 0.00005 2.09470 A19 2.09277 -0.00002 -0.00014 -0.00001 -0.00015 2.09262 A20 2.09576 0.00001 0.00013 -0.00003 0.00010 2.09587 A21 2.09465 0.00001 0.00001 0.00004 0.00005 2.09470 A22 2.09502 0.00001 0.00014 -0.00003 0.00010 2.09513 A23 2.09602 -0.00000 0.00009 -0.00003 0.00006 2.09608 A24 2.09214 -0.00001 -0.00023 0.00006 -0.00016 2.09198 A25 2.10301 0.00001 0.00002 0.00007 0.00009 2.10311 A26 2.10092 0.00002 0.00039 -0.00011 0.00028 2.10121 A27 2.07925 -0.00004 -0.00042 0.00004 -0.00038 2.07887 A28 1.98683 0.00003 -0.00014 0.00020 0.00006 1.98688 A29 1.92074 -0.00002 -0.00034 -0.00001 -0.00035 1.92040 A30 1.91786 -0.00001 0.00018 -0.00017 0.00001 1.91787 A31 1.88957 0.00000 0.00015 0.00009 0.00024 1.88981 A32 1.88895 -0.00002 -0.00036 0.00004 -0.00032 1.88862 A33 1.85491 0.00001 0.00057 -0.00018 0.00039 1.85530 A34 1.95163 -0.00001 -0.00038 0.00020 -0.00014 1.95149 A35 1.93074 0.00000 -0.00054 0.00019 -0.00039 1.93035 A36 1.90124 0.00002 -0.00004 0.00040 0.00034 1.90158 A37 1.89621 0.00001 0.00090 -0.00027 0.00059 1.89681 A38 1.93702 -0.00001 0.00005 -0.00024 -0.00023 1.93678 A39 1.84417 -0.00001 0.00003 -0.00032 -0.00017 1.84400 A40 1.92801 0.00001 0.00024 0.00005 0.00029 1.92830 A41 1.92537 -0.00001 -0.00006 -0.00006 -0.00012 1.92524 A42 1.92029 -0.00000 -0.00002 -0.00001 -0.00003 1.92026 A43 1.89912 -0.00000 -0.00009 0.00001 -0.00007 1.89904 A44 1.88925 -0.00000 -0.00009 0.00001 -0.00008 1.88917 A45 1.90113 0.00000 0.00000 0.00001 0.00002 1.90114 A46 1.90578 0.00003 0.00009 0.00021 0.00064 1.90642 A47 1.80697 -0.00001 0.00052 0.00003 0.00066 1.80763 A48 1.92082 -0.00001 -0.00076 0.00011 -0.00068 1.92014 A49 1.90332 0.00001 0.00042 0.00007 0.00044 1.90376 A50 1.94630 0.00001 0.00041 -0.00004 0.00034 1.94664 A51 1.97987 -0.00001 -0.00050 -0.00014 -0.00066 1.97921 A52 1.90408 0.00000 -0.00007 -0.00002 -0.00008 1.90400 A53 1.78943 -0.00002 0.00072 -0.00013 0.00064 1.79007 A54 1.98870 -0.00000 -0.00031 -0.00009 -0.00044 1.98826 A55 1.94980 0.00000 0.00017 -0.00008 0.00011 1.94991 A56 1.88993 0.00002 -0.00009 0.00016 0.00005 1.88998 A57 1.93804 -0.00000 -0.00030 0.00014 -0.00017 1.93787 A58 1.90485 -0.00000 -0.00016 0.00001 -0.00015 1.90470 A59 1.86898 0.00002 -0.00019 0.00033 0.00037 1.86935 D1 -0.00757 -0.00000 0.00842 0.00004 0.00846 0.00089 D2 3.13406 0.00001 0.00776 0.00036 0.00811 -3.14101 D3 2.12829 0.00000 0.00970 -0.00035 0.00932 2.13762 D4 -1.01326 0.00001 0.00903 -0.00003 0.00897 -1.00428 D5 -2.15018 0.00001 0.00946 -0.00017 0.00931 -2.14086 D6 0.99146 0.00003 0.00879 0.00015 0.00896 1.00042 D7 3.12645 -0.00001 0.00285 0.00026 0.00311 3.12956 D8 -1.03207 -0.00000 0.00269 0.00051 0.00321 -1.02886 D9 1.00473 -0.00000 0.00329 0.00019 0.00348 1.00822 D10 1.00741 -0.00000 0.00117 0.00059 0.00176 1.00917 D11 3.13208 0.00000 0.00101 0.00085 0.00186 3.13394 D12 -1.11430 0.00000 0.00160 0.00053 0.00213 -1.11217 D13 -1.03148 0.00002 0.00227 0.00027 0.00253 -1.02895 D14 1.09319 0.00002 0.00211 0.00052 0.00263 1.09581 D15 3.12999 0.00002 0.00270 0.00020 0.00290 3.13289 D16 3.13830 0.00000 0.00320 0.00018 0.00337 -3.14152 D17 -0.00315 0.00001 0.00351 -0.00004 0.00347 0.00032 D18 -0.00325 0.00001 0.00253 0.00049 0.00302 -0.00023 D19 3.13849 0.00002 0.00285 0.00027 0.00312 -3.14158 D20 -3.14143 0.00000 0.00036 -0.00014 0.00023 -3.14121 D21 -0.00005 0.00001 0.00064 -0.00030 0.00035 0.00030 D22 0.00002 -0.00000 0.00006 0.00007 0.00013 0.00015 D23 3.14140 0.00000 0.00034 -0.00009 0.00026 -3.14153 D24 -3.14158 -0.00001 -0.00025 -0.00011 -0.00036 3.14125 D25 -0.00073 0.00000 0.00045 -0.00010 0.00034 -0.00039 D26 0.00016 -0.00000 0.00007 -0.00033 -0.00026 -0.00010 D27 3.14101 0.00001 0.00077 -0.00032 0.00044 3.14145 D28 -0.00013 0.00000 -0.00012 0.00015 0.00003 -0.00009 D29 -3.14146 -0.00000 -0.00051 0.00020 -0.00031 3.14142 D30 -3.14150 -0.00000 -0.00041 0.00032 -0.00009 3.14159 D31 0.00035 -0.00001 -0.00080 0.00036 -0.00044 -0.00009 D32 0.00006 -0.00000 0.00004 -0.00012 -0.00008 -0.00002 D33 -3.14140 -0.00000 -0.00009 -0.00006 -0.00015 -3.14155 D34 3.14139 0.00001 0.00043 -0.00016 0.00027 -3.14153 D35 -0.00007 0.00000 0.00030 -0.00010 0.00020 0.00013 D36 0.00012 -0.00000 0.00009 -0.00014 -0.00005 0.00007 D37 -3.14158 0.00000 0.00027 -0.00016 0.00011 -3.14147 D38 3.14158 0.00000 0.00022 -0.00020 0.00002 -3.14158 D39 -0.00012 0.00000 0.00041 -0.00022 0.00018 0.00006 D40 -0.00023 0.00000 -0.00015 0.00036 0.00022 -0.00001 D41 -3.14109 -0.00001 -0.00083 0.00036 -0.00047 -3.14156 D42 3.14147 0.00000 -0.00033 0.00039 0.00005 3.14153 D43 0.00062 -0.00001 -0.00101 0.00038 -0.00064 -0.00002 D44 -3.09710 -0.00001 -0.00193 0.00045 -0.00148 -3.09858 D45 -0.98105 0.00000 -0.00143 0.00038 -0.00109 -0.98215 D46 1.03874 -0.00000 -0.00172 0.00035 -0.00132 1.03742 D47 1.04423 -0.00000 -0.00151 0.00026 -0.00125 1.04298 D48 -3.12290 0.00001 -0.00101 0.00019 -0.00087 -3.12377 D49 -1.10310 0.00001 -0.00130 0.00015 -0.00110 -1.10420 D50 -0.95942 -0.00001 -0.00207 0.00040 -0.00167 -0.96108 D51 1.15663 0.00000 -0.00156 0.00033 -0.00128 1.15535 D52 -3.10675 -0.00000 -0.00185 0.00029 -0.00151 -3.10826 D53 -3.08541 -0.00000 -0.00139 -0.00024 -0.00163 -3.08704 D54 -0.98502 -0.00000 -0.00138 -0.00023 -0.00162 -0.98664 D55 1.11291 -0.00000 -0.00143 -0.00027 -0.00170 1.11121 D56 1.06186 -0.00001 -0.00107 -0.00043 -0.00145 1.06041 D57 -3.12093 -0.00001 -0.00106 -0.00042 -0.00144 -3.12237 D58 -1.02300 -0.00001 -0.00111 -0.00046 -0.00152 -1.02452 D59 -0.95851 0.00001 -0.00167 0.00025 -0.00147 -0.95997 D60 1.14189 0.00001 -0.00166 0.00025 -0.00145 1.14044 D61 -3.04337 0.00001 -0.00170 0.00022 -0.00153 -3.04490 D62 2.14386 0.00002 0.00547 0.00026 0.00572 2.14958 D63 -1.99080 0.00001 0.00523 0.00046 0.00568 -1.98511 D64 0.08877 -0.00000 0.00577 -0.00013 0.00562 0.09439 D65 -2.52446 0.00000 -0.00156 -0.00009 -0.00166 -2.52612 D66 1.60266 0.00001 -0.00108 -0.00046 -0.00156 1.60110 D67 -0.44968 0.00001 -0.00219 0.00017 -0.00205 -0.45173 D68 0.27469 -0.00000 -0.00678 0.00002 -0.00677 0.26792 D69 -1.80752 -0.00000 -0.00717 -0.00001 -0.00721 -1.81473 D70 2.38759 -0.00001 -0.00688 -0.00009 -0.00696 2.38063 D71 -0.53456 0.00002 0.00529 0.00017 0.00545 -0.52911 D72 -2.57248 0.00001 0.00511 0.00011 0.00521 -2.56726 D73 1.54189 0.00001 0.00543 0.00023 0.00567 1.54757 D74 1.53006 0.00001 0.00489 0.00030 0.00519 1.53525 D75 -0.50786 0.00000 0.00471 0.00024 0.00495 -0.50290 D76 -2.67667 -0.00000 0.00503 0.00036 0.00541 -2.67126 D77 -2.59496 0.00001 0.00473 0.00014 0.00485 -2.59011 D78 1.65031 0.00000 0.00454 0.00008 0.00461 1.65491 D79 -0.51850 -0.00000 0.00487 0.00020 0.00507 -0.51344 D80 0.60774 -0.00001 -0.00198 -0.00014 -0.00206 0.60568 D81 2.71519 -0.00001 -0.00201 -0.00023 -0.00221 2.71298 D82 -1.47695 -0.00000 -0.00244 -0.00004 -0.00246 -1.47941 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.027254 0.001800 NO RMS Displacement 0.007737 0.001200 NO Predicted change in Energy=-5.122460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157602 0.158695 0.033405 2 6 0 0.147671 0.287182 1.547425 3 8 0 0.922204 -0.347550 2.237799 4 6 0 -0.842836 1.219586 2.184727 5 6 0 -0.844605 1.331505 3.579441 6 6 0 -1.738605 2.177479 4.218261 7 6 0 -2.646101 2.925984 3.471442 8 6 0 -2.653828 2.823314 2.084566 9 6 0 -1.757346 1.974939 1.444368 10 1 0 -1.776496 1.906734 0.364601 11 1 0 -3.358007 3.403934 1.500704 12 1 0 -3.345003 3.587329 3.970006 13 1 0 -1.730936 2.255934 5.298929 14 1 0 -0.132245 0.742092 4.142115 15 6 0 1.208572 -0.818541 -0.475973 16 6 0 1.222485 -0.973452 -1.994163 17 6 0 2.249253 -2.005663 -2.449173 18 1 0 2.279922 -2.059173 -3.538275 19 1 0 3.241835 -1.739869 -2.081931 20 1 0 1.982578 -2.991749 -2.066195 21 8 0 -0.076970 -1.371575 -2.475390 22 6 0 -0.533818 -0.420871 -3.436189 23 6 0 0.726012 0.359898 -3.793880 24 8 0 1.480005 0.300179 -2.588231 25 1 0 0.543887 1.407495 -4.031701 26 1 0 1.271118 -0.107016 -4.622271 27 1 0 -1.295575 0.227638 -2.989220 28 1 0 -0.969986 -0.951974 -4.284048 29 1 0 2.202339 -0.499781 -0.155169 30 1 0 1.045155 -1.803182 -0.034105 31 1 0 -0.838719 -0.155410 -0.294102 32 1 0 0.320691 1.150617 -0.398845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519495 0.000000 3 O 2.387521 1.216307 0.000000 4 C 2.598952 1.502210 2.360953 0.000000 5 C 3.867076 2.490845 2.782237 1.399199 0.000000 6 C 5.018378 3.776854 4.168682 2.419757 1.386723 7 C 5.228646 4.297706 4.997069 2.796282 2.408198 8 C 4.383103 3.816921 4.781827 2.421089 2.780906 9 C 2.992756 2.547202 3.633659 1.398220 2.409490 10 H 2.627939 2.779288 3.984175 2.157951 3.396250 11 H 5.004402 4.691066 5.739089 3.400786 3.864363 12 H 6.286541 5.381323 6.057464 3.879983 3.390173 13 H 5.974172 4.634537 4.815371 3.400146 2.144013 14 H 4.160031 2.649096 2.434255 2.136424 1.082342 15 C 1.522825 2.538164 2.769187 3.929575 5.028381 16 C 2.554754 3.909894 4.288523 5.151513 6.375795 17 C 3.901621 5.064246 5.145688 6.437102 7.553333 18 H 4.709573 5.993015 6.175442 7.297577 8.480640 19 H 4.194244 5.182182 5.096990 6.606608 7.627808 20 H 4.202875 5.213111 5.161448 6.617299 7.652235 21 O 2.948017 4.357176 4.925559 5.386776 6.675095 22 C 3.584973 5.079584 5.858286 5.863555 7.237850 23 C 3.874491 5.373016 6.076193 6.240520 7.601100 24 O 2.939684 4.344990 4.901149 5.387210 6.671404 25 H 4.270106 5.704274 6.521498 6.371993 7.737130 26 H 4.794355 6.283524 6.873148 7.250096 8.591491 27 H 3.354509 4.761056 5.707110 5.287594 6.676017 28 H 4.598417 6.065538 6.817639 6.824726 8.189289 29 H 2.156409 2.782049 2.718127 4.207662 5.156043 30 H 2.154361 2.770621 2.701024 4.198196 5.143459 31 H 1.094795 2.135433 3.090031 2.834647 4.149131 32 H 1.094233 2.136217 3.091636 2.834324 4.149385 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409853 1.390693 0.000000 9 C 2.781341 2.409024 1.390422 0.000000 10 H 3.863346 3.383422 2.137314 1.082089 0.000000 11 H 3.392900 2.149198 1.083458 2.146465 2.456321 12 H 2.151702 1.083701 2.148564 3.391062 4.275928 13 H 1.083539 2.150861 3.392017 3.864879 4.946879 14 H 2.155581 3.396860 3.863079 3.382115 4.281304 15 C 6.300621 6.667987 5.893861 4.504211 4.128477 16 C 7.569058 7.748832 6.788024 5.421800 4.780495 17 C 8.823626 9.129037 8.240996 6.859862 6.279397 18 H 9.708843 9.912297 8.932912 7.576301 6.885883 19 H 8.935481 9.342265 8.540561 7.157262 6.668348 20 H 8.947766 9.333255 8.517044 7.139964 6.635853 21 O 7.756403 7.773948 6.710477 5.421009 4.658460 22 C 8.172731 7.961064 6.745214 5.572860 4.626877 23 C 8.577432 8.410757 7.214420 6.017863 5.093938 24 O 7.759642 7.787120 6.729771 5.435727 4.680281 25 H 8.594447 8.293310 7.045470 5.966993 4.996087 26 H 9.614175 9.489567 8.305041 7.092972 6.181588 27 H 7.479702 7.130578 5.858813 4.787797 3.781370 28 H 9.092498 8.831509 7.592586 6.480857 5.516575 29 H 6.467275 6.956690 6.296168 4.935774 4.678953 30 H 6.455820 6.948327 6.290923 4.930933 4.678051 31 H 5.158836 5.190466 4.222023 2.899059 2.359184 32 H 5.158761 5.189691 4.220546 2.897444 2.356428 11 12 13 14 15 11 H 0.000000 12 H 2.476137 0.000000 13 H 4.288563 2.478681 0.000000 14 H 4.946513 4.294975 2.487117 0.000000 15 C 6.526116 7.740379 7.172350 5.055699 0.000000 16 C 7.235780 8.788287 8.505341 6.514007 1.526137 17 C 8.735367 10.187400 9.697227 7.527733 2.527013 18 H 9.328617 10.949751 10.620891 8.523733 3.473421 19 H 9.102301 10.411119 9.755613 7.502219 2.749928 20 H 9.063629 10.397265 9.776166 7.546996 2.801915 21 O 7.027092 8.764354 8.736960 6.947087 2.440520 22 C 6.854056 8.878071 9.214155 7.677527 3.457881 23 C 7.346971 9.341702 9.607847 7.991413 3.553884 24 O 7.054009 8.780463 8.737415 6.934854 2.405587 25 H 7.058190 9.159829 9.641334 8.228680 4.247381 26 H 8.440758 10.429956 10.631372 8.916550 4.207371 27 H 5.873832 7.994905 8.543824 7.243889 3.698872 28 H 7.624955 9.714700 10.134257 8.635501 4.389232 29 H 6.992735 8.030849 7.267173 5.045708 1.091831 30 H 6.989816 8.022718 7.254265 5.030458 1.091545 31 H 4.715619 6.202594 6.155699 4.580899 2.159681 32 H 4.713654 6.201752 6.155934 4.581742 2.161450 16 17 18 19 20 16 C 0.000000 17 C 1.525367 0.000000 18 H 2.163618 1.090847 0.000000 19 H 2.161682 1.091206 1.774308 0.000000 20 H 2.157882 1.090942 1.767805 1.775719 0.000000 21 O 1.441757 2.411238 2.675342 3.362278 2.652196 22 C 2.338671 3.351306 3.257543 4.222478 3.849487 23 C 2.294186 3.118394 2.886499 3.697182 3.974594 24 O 1.428765 2.434746 2.666269 2.742660 3.370741 25 H 3.206395 4.130656 3.908334 4.581094 5.028558 26 H 2.767675 3.046959 2.450234 3.606003 3.919361 27 H 2.961989 4.224345 4.279619 5.028155 4.686440 28 H 3.170325 3.852340 3.513398 4.817627 4.218672 29 H 2.136909 2.744511 3.726008 2.516105 3.148051 30 H 2.135820 2.706179 3.724163 3.003831 2.533938 31 H 2.794274 4.195634 4.886195 4.728399 4.375483 32 H 2.805342 4.229102 4.898710 4.440807 4.764570 21 22 23 24 25 21 O 0.000000 22 C 1.426774 0.000000 23 C 2.319740 1.524701 0.000000 24 O 2.287283 2.300962 1.423257 0.000000 25 H 3.245119 2.204315 1.089582 2.045989 0.000000 26 H 2.832940 2.182450 1.096076 2.084888 1.780837 27 H 2.075211 1.095727 2.179858 2.805333 2.421250 28 H 2.060288 1.091411 2.199473 3.232048 2.814708 29 H 3.367299 4.272923 4.019802 2.661108 4.627707 30 H 2.721272 3.997263 4.349330 3.337182 5.151746 31 H 2.611004 3.167987 3.868122 3.293489 4.280645 32 H 3.291144 3.524942 3.509385 2.619288 3.648760 26 27 28 29 30 26 H 0.000000 27 H 3.060517 0.000000 28 H 2.418862 1.781593 0.000000 29 H 4.580004 4.560305 5.226449 0.000000 30 H 4.896867 4.282049 4.779891 1.747165 0.000000 31 H 4.815268 2.760272 4.070800 3.063646 2.516294 32 H 4.508024 3.189709 4.602341 2.514715 3.063138 31 32 31 H 0.000000 32 H 1.749545 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221661 -0.291897 0.003392 2 6 0 -1.092548 -1.054598 0.006468 3 8 0 -1.114202 -2.270710 0.008636 4 6 0 -2.377240 -0.276009 0.007198 5 6 0 -3.582467 -0.986767 0.010131 6 6 0 -4.796649 -0.316871 0.010465 7 6 0 -4.824815 1.076236 0.007980 8 6 0 -3.633467 1.793667 0.005187 9 6 0 -2.416222 1.121666 0.004790 10 1 0 -1.498438 1.694889 0.002634 11 1 0 -3.651621 2.876971 0.003365 12 1 0 -5.773319 1.600401 0.008280 13 1 0 -5.723706 -0.877779 0.012583 14 1 0 -3.540023 -2.068275 0.012038 15 6 0 1.441219 -1.203857 0.002137 16 6 0 2.771088 -0.455426 -0.017751 17 6 0 3.958411 -1.411062 -0.079148 18 1 0 4.897049 -0.856890 -0.036728 19 1 0 3.924953 -2.110895 0.757420 20 1 0 3.936448 -1.974579 -1.013022 21 8 0 2.835516 0.434413 -1.150314 22 6 0 3.075700 1.763561 -0.690573 23 6 0 3.538942 1.566070 0.748565 24 8 0 2.848890 0.383233 1.136358 25 1 0 3.243964 2.370304 1.421903 26 1 0 4.624338 1.426248 0.809770 27 1 0 2.151259 2.349833 -0.738659 28 1 0 3.828365 2.230934 -1.327940 29 1 0 1.425424 -1.850675 0.881610 30 1 0 1.409165 -1.865516 -0.865417 31 1 0 0.240172 0.362738 -0.873926 32 1 0 0.242655 0.368516 0.875607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275080 0.2364311 0.2087394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.6448198549 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.44D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001040 -0.000019 0.000093 Ang= -0.12 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) = -730.903531579 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036990 -0.000006820 -0.000033779 2 6 0.000038932 -0.000037423 0.000003868 3 8 -0.000017640 0.000011321 0.000001624 4 6 0.000010729 0.000008329 0.000025628 5 6 0.000003148 -0.000003245 -0.000021965 6 6 -0.000006399 -0.000000415 0.000001215 7 6 0.000005489 0.000000541 0.000003294 8 6 0.000009392 0.000004819 -0.000009421 9 6 0.000002490 -0.000017245 -0.000009631 10 1 0.000018717 -0.000008738 -0.000020684 11 1 -0.000002522 -0.000002324 0.000000685 12 1 -0.000001543 -0.000002219 0.000001993 13 1 0.000000995 0.000005002 -0.000001260 14 1 0.000001771 -0.000005219 0.000001081 15 6 0.000004650 0.000053868 0.000027746 16 6 -0.000054786 0.000019549 -0.000078430 17 6 0.000007576 -0.000000262 0.000016238 18 1 -0.000010629 0.000009980 -0.000002048 19 1 0.000002725 -0.000000829 0.000000987 20 1 0.000003493 -0.000004416 -0.000000921 21 8 -0.000006278 -0.000015547 -0.000012303 22 6 0.000013354 0.000006901 0.000036830 23 6 0.000029932 -0.000055165 0.000019757 24 8 -0.000000420 0.000040355 0.000041409 25 1 0.000003855 0.000000472 0.000004588 26 1 0.000006125 -0.000004553 -0.000007169 27 1 -0.000008485 0.000002205 0.000005772 28 1 -0.000004726 -0.000005922 0.000007517 29 1 0.000000653 -0.000023448 0.000005573 30 1 0.000014869 -0.000001642 -0.000006306 31 1 -0.000003941 -0.000007529 0.000007874 32 1 -0.000024536 0.000039617 -0.000009764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078430 RMS 0.000019365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119570 RMS 0.000019784 Search for a local minimum. Step number 13 out of a maximum of 184 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 5 6 7 8 9 10 11 12 13 DE= -8.43D-08 DEPred=-5.12D-07 R= 1.65D-01 Trust test= 1.65D-01 RLast= 3.37D-02 DXMaxT set to 2.23D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00212 0.00309 0.00348 0.00436 Eigenvalues --- 0.00491 0.01077 0.01599 0.02091 0.02136 Eigenvalues --- 0.02154 0.02181 0.02184 0.02198 0.02227 Eigenvalues --- 0.02314 0.03148 0.03518 0.04015 0.04589 Eigenvalues --- 0.04851 0.05052 0.05087 0.05245 0.05672 Eigenvalues --- 0.05684 0.05729 0.06038 0.08041 0.08600 Eigenvalues --- 0.09285 0.09611 0.10268 0.11024 0.11155 Eigenvalues --- 0.11826 0.12040 0.12352 0.14492 0.15905 Eigenvalues --- 0.15960 0.15991 0.15998 0.16002 0.16024 Eigenvalues --- 0.16030 0.16055 0.19693 0.21627 0.21957 Eigenvalues --- 0.21998 0.22058 0.22631 0.23701 0.25123 Eigenvalues --- 0.26246 0.27424 0.28290 0.28607 0.29799 Eigenvalues --- 0.30726 0.31196 0.32922 0.33685 0.33812 Eigenvalues --- 0.34120 0.34428 0.34472 0.34516 0.34577 Eigenvalues --- 0.34591 0.34652 0.34699 0.35201 0.35258 Eigenvalues --- 0.35301 0.35383 0.35674 0.35758 0.36643 Eigenvalues --- 0.38374 0.40761 0.42043 0.42482 0.43918 Eigenvalues --- 0.45637 0.46466 0.47344 0.47671 0.83196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.28752784D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65331 1.02471 -0.73943 -0.03179 0.02973 RFO-DIIS coefs: 0.05963 0.00509 -0.00126 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00337557 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87143 -0.00003 -0.00024 0.00018 -0.00006 2.87137 R2 2.87772 -0.00003 -0.00005 -0.00005 -0.00010 2.87762 R3 2.06886 0.00000 0.00022 -0.00012 0.00010 2.06896 R4 2.06780 0.00004 -0.00010 0.00009 -0.00001 2.06779 R5 2.29849 -0.00002 -0.00003 -0.00000 -0.00003 2.29845 R6 2.83876 -0.00005 -0.00017 0.00006 -0.00011 2.83865 R7 2.64410 -0.00003 -0.00001 -0.00006 -0.00007 2.64404 R8 2.64225 -0.00002 -0.00007 0.00005 -0.00002 2.64224 R9 2.62053 0.00000 -0.00001 0.00003 0.00002 2.62054 R10 2.04533 0.00000 -0.00000 0.00002 0.00002 2.04535 R11 2.63313 0.00000 0.00002 -0.00002 -0.00000 2.63313 R12 2.04759 -0.00000 -0.00000 0.00000 -0.00000 2.04759 R13 2.62803 0.00001 0.00000 0.00002 0.00002 2.62805 R14 2.04790 0.00000 -0.00001 0.00001 0.00000 2.04790 R15 2.62752 -0.00001 -0.00001 -0.00000 -0.00001 2.62751 R16 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R17 2.04485 0.00002 0.00005 -0.00002 0.00003 2.04488 R18 2.88398 -0.00003 -0.00004 0.00004 0.00000 2.88398 R19 2.06326 -0.00001 0.00003 -0.00001 0.00002 2.06328 R20 2.06272 -0.00000 -0.00004 0.00001 -0.00003 2.06269 R21 2.88253 -0.00001 -0.00005 0.00000 -0.00004 2.88248 R22 2.72453 -0.00001 0.00002 -0.00001 0.00001 2.72454 R23 2.69997 -0.00002 0.00002 -0.00001 0.00001 2.69999 R24 2.06140 0.00000 -0.00002 0.00002 0.00000 2.06141 R25 2.06208 0.00000 0.00001 -0.00001 0.00000 2.06208 R26 2.06158 0.00000 0.00000 0.00000 0.00001 2.06159 R27 2.69621 -0.00004 -0.00002 -0.00003 -0.00005 2.69616 R28 2.88127 0.00000 -0.00012 -0.00002 -0.00015 2.88112 R29 2.07062 0.00001 0.00004 0.00001 0.00005 2.07067 R30 2.06247 -0.00000 -0.00005 0.00002 -0.00003 2.06244 R31 2.68957 -0.00003 0.00009 -0.00007 0.00001 2.68958 R32 2.05901 -0.00000 -0.00004 0.00003 -0.00000 2.05901 R33 2.07128 0.00001 0.00001 0.00002 0.00003 2.07131 A1 1.97367 -0.00003 0.00005 -0.00016 -0.00011 1.97356 A2 1.89271 0.00001 -0.00072 0.00021 -0.00051 1.89220 A3 1.89433 0.00000 0.00075 -0.00033 0.00042 1.89476 A4 1.92185 0.00002 0.00003 -0.00000 0.00003 1.92188 A5 1.92488 0.00002 0.00000 0.00018 0.00018 1.92506 A6 1.85204 -0.00001 -0.00012 0.00012 -0.00001 1.85203 A7 2.11445 0.00007 0.00019 0.00002 0.00021 2.11465 A8 2.07089 -0.00012 -0.00025 -0.00006 -0.00031 2.07058 A9 2.09785 0.00005 0.00006 0.00004 0.00010 2.09795 A10 2.06390 0.00006 0.00017 0.00001 0.00018 2.06408 A11 2.14353 -0.00009 -0.00025 -0.00001 -0.00026 2.14327 A12 2.07575 0.00003 0.00008 0.00001 0.00009 2.07584 A13 2.10459 -0.00002 -0.00007 0.00001 -0.00006 2.10453 A14 2.06441 0.00001 0.00007 -0.00005 0.00003 2.06443 A15 2.11419 0.00001 -0.00000 0.00003 0.00003 2.11422 A16 2.09518 -0.00000 0.00002 -0.00002 0.00000 2.09518 A17 2.09331 0.00000 -0.00006 0.00007 0.00001 2.09332 A18 2.09470 -0.00000 0.00004 -0.00005 -0.00002 2.09469 A19 2.09262 0.00000 0.00000 0.00002 0.00003 2.09264 A20 2.09587 -0.00000 0.00002 -0.00005 -0.00002 2.09584 A21 2.09470 -0.00000 -0.00003 0.00002 -0.00000 2.09470 A22 2.09513 -0.00001 -0.00002 -0.00002 -0.00003 2.09510 A23 2.09608 0.00000 0.00004 -0.00004 0.00000 2.09608 A24 2.09198 0.00001 -0.00002 0.00005 0.00003 2.09201 A25 2.10311 -0.00001 -0.00002 -0.00001 -0.00003 2.10308 A26 2.10121 -0.00002 -0.00001 -0.00007 -0.00008 2.10113 A27 2.07887 0.00002 0.00003 0.00008 0.00010 2.07897 A28 1.98688 -0.00005 -0.00019 0.00006 -0.00013 1.98676 A29 1.92040 0.00003 0.00003 0.00011 0.00014 1.92054 A30 1.91787 0.00002 0.00018 -0.00010 0.00008 1.91795 A31 1.88981 0.00001 -0.00009 0.00006 -0.00003 1.88978 A32 1.88862 0.00001 0.00007 -0.00001 0.00007 1.88869 A33 1.85530 -0.00002 0.00001 -0.00014 -0.00013 1.85517 A34 1.95149 0.00002 -0.00012 0.00015 0.00004 1.95153 A35 1.93035 -0.00001 0.00014 0.00000 0.00014 1.93049 A36 1.90158 -0.00003 -0.00027 0.00009 -0.00018 1.90141 A37 1.89681 -0.00000 -0.00004 -0.00008 -0.00012 1.89668 A38 1.93678 -0.00000 0.00010 -0.00009 0.00000 1.93679 A39 1.84400 0.00003 0.00020 -0.00009 0.00012 1.84413 A40 1.92830 -0.00002 -0.00009 -0.00006 -0.00015 1.92815 A41 1.92524 0.00001 0.00006 -0.00002 0.00004 1.92528 A42 1.92026 0.00001 -0.00001 0.00006 0.00004 1.92030 A43 1.89904 0.00001 0.00002 0.00002 0.00003 1.89907 A44 1.88917 0.00001 0.00003 -0.00000 0.00003 1.88920 A45 1.90114 -0.00000 0.00000 0.00001 0.00001 1.90115 A46 1.90642 -0.00002 -0.00028 0.00001 -0.00023 1.90619 A47 1.80763 -0.00000 -0.00026 -0.00000 -0.00024 1.80739 A48 1.92014 0.00001 0.00012 0.00010 0.00022 1.92035 A49 1.90376 -0.00001 -0.00022 0.00004 -0.00019 1.90357 A50 1.94664 0.00000 -0.00004 -0.00001 -0.00005 1.94659 A51 1.97921 0.00001 0.00031 -0.00009 0.00022 1.97943 A52 1.90400 -0.00000 0.00008 -0.00004 0.00004 1.90404 A53 1.79007 0.00001 -0.00016 -0.00009 -0.00024 1.78983 A54 1.98826 -0.00001 0.00021 -0.00009 0.00011 1.98837 A55 1.94991 0.00001 0.00002 -0.00000 0.00002 1.94992 A56 1.88998 -0.00002 -0.00014 0.00008 -0.00006 1.88992 A57 1.93787 0.00000 -0.00004 0.00012 0.00007 1.93794 A58 1.90470 0.00000 0.00009 -0.00002 0.00007 1.90478 A59 1.86935 -0.00003 -0.00030 0.00004 -0.00024 1.86911 D1 0.00089 -0.00001 -0.00490 -0.00010 -0.00500 -0.00410 D2 -3.14101 -0.00002 -0.00447 -0.00017 -0.00464 3.13754 D3 2.13762 -0.00001 -0.00535 -0.00006 -0.00540 2.13221 D4 -1.00428 -0.00001 -0.00491 -0.00013 -0.00504 -1.00932 D5 -2.14086 -0.00001 -0.00548 0.00002 -0.00546 -2.14632 D6 1.00042 -0.00002 -0.00504 -0.00005 -0.00509 0.99533 D7 3.12956 0.00000 -0.00004 0.00028 0.00024 3.12980 D8 -1.02886 0.00000 -0.00026 0.00048 0.00022 -1.02864 D9 1.00822 0.00001 -0.00013 0.00032 0.00019 1.00840 D10 1.00917 0.00001 0.00084 0.00012 0.00096 1.01013 D11 3.13394 0.00001 0.00061 0.00033 0.00094 3.13487 D12 -1.11217 0.00001 0.00074 0.00016 0.00090 -1.11126 D13 -1.02895 -0.00000 0.00097 -0.00013 0.00084 -1.02811 D14 1.09581 -0.00000 0.00074 0.00008 0.00082 1.09663 D15 3.13289 0.00000 0.00088 -0.00009 0.00079 3.13368 D16 -3.14152 -0.00000 -0.00151 0.00005 -0.00145 3.14022 D17 0.00032 -0.00001 -0.00169 0.00021 -0.00148 -0.00116 D18 -0.00023 -0.00001 -0.00108 -0.00002 -0.00110 -0.00132 D19 -3.14158 -0.00001 -0.00126 0.00014 -0.00112 3.14049 D20 -3.14121 -0.00000 -0.00009 -0.00003 -0.00013 -3.14134 D21 0.00030 -0.00000 0.00003 -0.00011 -0.00008 0.00022 D22 0.00015 -0.00000 0.00008 -0.00018 -0.00010 0.00005 D23 -3.14153 -0.00000 0.00020 -0.00026 -0.00006 -3.14159 D24 3.14125 0.00001 0.00028 -0.00012 0.00017 3.14142 D25 -0.00039 -0.00000 0.00009 -0.00011 -0.00002 -0.00041 D26 -0.00010 0.00000 0.00010 0.00004 0.00014 0.00005 D27 3.14145 -0.00000 -0.00009 0.00005 -0.00005 3.14140 D28 -0.00009 -0.00000 -0.00016 0.00017 0.00001 -0.00009 D29 3.14142 0.00000 -0.00014 0.00020 0.00005 3.14147 D30 3.14159 -0.00000 -0.00029 0.00025 -0.00004 3.14155 D31 -0.00009 0.00000 -0.00027 0.00028 0.00001 -0.00008 D32 -0.00002 0.00000 0.00007 -0.00001 0.00005 0.00004 D33 -3.14155 -0.00000 0.00006 -0.00007 -0.00001 -3.14156 D34 -3.14153 -0.00000 0.00004 -0.00004 0.00001 -3.14152 D35 0.00013 -0.00000 0.00004 -0.00010 -0.00006 0.00007 D36 0.00007 0.00000 0.00012 -0.00013 -0.00001 0.00006 D37 -3.14147 -0.00000 0.00019 -0.00021 -0.00002 -3.14149 D38 -3.14158 0.00000 0.00012 -0.00007 0.00005 -3.14154 D39 0.00006 0.00000 0.00019 -0.00016 0.00004 0.00010 D40 -0.00001 -0.00000 -0.00020 0.00011 -0.00009 -0.00010 D41 -3.14156 0.00000 -0.00000 0.00011 0.00010 -3.14146 D42 3.14153 -0.00000 -0.00027 0.00020 -0.00008 3.14145 D43 -0.00002 0.00001 -0.00008 0.00019 0.00011 0.00009 D44 -3.09858 0.00000 0.00031 0.00032 0.00063 -3.09795 D45 -0.98215 -0.00000 0.00028 0.00032 0.00060 -0.98154 D46 1.03742 0.00001 0.00045 0.00027 0.00072 1.03814 D47 1.04298 -0.00001 0.00046 0.00009 0.00056 1.04354 D48 -3.12377 -0.00001 0.00043 0.00010 0.00053 -3.12324 D49 -1.10420 0.00001 0.00060 0.00004 0.00065 -1.10355 D50 -0.96108 0.00000 0.00046 0.00023 0.00069 -0.96039 D51 1.15535 -0.00000 0.00043 0.00023 0.00066 1.15602 D52 -3.10826 0.00001 0.00060 0.00018 0.00079 -3.10748 D53 -3.08704 0.00001 0.00074 -0.00016 0.00058 -3.08646 D54 -0.98664 0.00000 0.00075 -0.00019 0.00055 -0.98609 D55 1.11121 0.00001 0.00078 -0.00016 0.00061 1.11182 D56 1.06041 0.00001 0.00067 -0.00021 0.00046 1.06087 D57 -3.12237 0.00001 0.00067 -0.00024 0.00043 -3.12194 D58 -1.02452 0.00002 0.00070 -0.00021 0.00049 -1.02403 D59 -0.95997 -0.00002 0.00039 -0.00000 0.00038 -0.95959 D60 1.14044 -0.00002 0.00039 -0.00003 0.00036 1.14079 D61 -3.04490 -0.00002 0.00042 -0.00000 0.00042 -3.04449 D62 2.14958 -0.00001 -0.00188 0.00013 -0.00176 2.14782 D63 -1.98511 -0.00000 -0.00196 0.00027 -0.00170 -1.98681 D64 0.09439 0.00001 -0.00176 0.00007 -0.00169 0.09270 D65 -2.52612 -0.00000 0.00050 -0.00018 0.00031 -2.52581 D66 1.60110 -0.00001 0.00076 -0.00038 0.00038 1.60148 D67 -0.45173 -0.00002 0.00064 -0.00018 0.00045 -0.45127 D68 0.26792 0.00000 0.00216 0.00004 0.00220 0.27012 D69 -1.81473 -0.00000 0.00230 0.00000 0.00229 -1.81244 D70 2.38063 0.00000 0.00227 -0.00004 0.00223 2.38286 D71 -0.52911 -0.00002 -0.00178 -0.00013 -0.00191 -0.53101 D72 -2.56726 -0.00001 -0.00162 -0.00013 -0.00175 -2.56901 D73 1.54757 -0.00001 -0.00191 -0.00004 -0.00195 1.54562 D74 1.53525 -0.00001 -0.00181 -0.00001 -0.00182 1.53344 D75 -0.50290 0.00000 -0.00165 -0.00001 -0.00166 -0.50456 D76 -2.67126 -0.00000 -0.00194 0.00008 -0.00186 -2.67312 D77 -2.59011 -0.00001 -0.00150 -0.00014 -0.00164 -2.59175 D78 1.65491 0.00001 -0.00134 -0.00014 -0.00148 1.65343 D79 -0.51344 0.00000 -0.00163 -0.00005 -0.00168 -0.51512 D80 0.60568 0.00002 0.00065 0.00020 0.00086 0.60654 D81 2.71298 0.00001 0.00075 0.00009 0.00084 2.71382 D82 -1.47941 0.00000 0.00074 0.00020 0.00094 -1.47847 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.003376 0.001200 NO Predicted change in Energy=-4.088153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155525 0.155788 0.033678 2 6 0 0.145731 0.284149 1.547675 3 8 0 0.918712 -0.352214 2.238257 4 6 0 -0.843255 1.218358 2.184558 5 6 0 -0.846608 1.329263 3.579316 6 6 0 -1.739362 2.177051 4.217492 7 6 0 -2.643943 2.928352 3.469945 8 6 0 -2.650091 2.826631 2.082980 9 6 0 -1.754901 1.976409 1.443439 10 1 0 -1.772619 1.908950 0.363585 11 1 0 -3.352029 3.409417 1.498578 12 1 0 -3.341859 3.591100 3.968029 13 1 0 -1.732964 2.254787 5.298218 14 1 0 -0.136466 0.737683 4.142534 15 6 0 1.209084 -0.818455 -0.475928 16 6 0 1.223140 -0.972965 -1.994159 17 6 0 2.251988 -2.002882 -2.449593 18 1 0 2.282913 -2.055499 -3.538734 19 1 0 3.243989 -1.735444 -2.081975 20 1 0 1.987134 -2.989759 -2.067379 21 8 0 -0.075459 -1.373740 -2.475518 22 6 0 -0.535070 -0.422342 -3.434268 23 6 0 0.723394 0.359990 -3.793014 24 8 0 1.478050 0.301437 -2.587716 25 1 0 0.539833 1.407329 -4.030862 26 1 0 1.268607 -0.106427 -4.621635 27 1 0 -1.296684 0.224972 -2.985266 28 1 0 -0.972187 -0.953026 -4.281883 29 1 0 2.202077 -0.497134 -0.155250 30 1 0 1.048503 -1.803611 -0.034207 31 1 0 -0.840120 -0.161519 -0.292970 32 1 0 0.315191 1.148075 -0.398995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519461 0.000000 3 O 2.387612 1.216290 0.000000 4 C 2.598635 1.502151 2.360955 0.000000 5 C 3.866893 2.490895 2.782473 1.399164 0.000000 6 C 5.018008 3.776847 4.168922 2.419694 1.386731 7 C 5.228008 4.297582 4.997167 2.796208 2.408207 8 C 4.382297 3.816725 4.781791 2.421058 2.780950 9 C 2.991958 2.546960 3.633514 1.398212 2.409515 10 H 2.626814 2.778869 3.983782 2.157911 3.396241 11 H 5.003495 4.690845 5.739008 3.400773 3.864407 12 H 6.285872 5.381200 6.057582 3.879909 3.390174 13 H 5.973908 4.634596 4.815725 3.400095 2.144027 14 H 4.160116 2.649268 2.434656 2.136415 1.082350 15 C 1.522772 2.537997 2.769205 3.929236 5.028277 16 C 2.554605 3.909698 4.288513 5.151074 6.375557 17 C 3.901493 5.064088 5.145704 6.436791 7.553292 18 H 4.709320 5.992751 6.175423 7.297064 8.480398 19 H 4.194205 5.181923 5.097513 6.605590 7.627295 20 H 4.202820 5.213239 5.161072 6.618030 7.653052 21 O 2.947689 4.357018 4.924587 5.387466 6.675470 22 C 3.582988 5.077636 5.856274 5.861577 7.235712 23 C 3.873983 5.372375 6.076315 6.238794 7.599713 24 O 2.939727 4.344748 4.902054 5.385518 6.670288 25 H 4.270191 5.704115 6.522376 6.370250 7.735833 26 H 4.793709 6.282817 6.873205 7.248398 8.590164 27 H 3.350779 4.757270 5.703184 5.283891 6.672013 28 H 4.596223 6.063340 6.815328 6.822492 8.186761 29 H 2.156473 2.781891 2.719724 4.206145 5.155306 30 H 2.154359 2.770576 2.699535 4.199281 5.144306 31 H 1.094848 2.135064 3.088198 2.835881 4.149346 32 H 1.094227 2.136495 3.093574 2.832258 4.148441 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409880 1.390704 0.000000 9 C 2.781343 2.409008 1.390416 0.000000 10 H 3.863364 3.383468 2.137385 1.082104 0.000000 11 H 3.392921 2.149208 1.083458 2.146479 2.456450 12 H 2.151688 1.083701 2.148573 3.391050 4.275998 13 H 1.083538 2.150850 3.392033 3.864880 4.946896 14 H 2.155614 3.396888 3.863131 3.382142 4.281275 15 C 6.300364 6.667406 5.893039 4.503381 4.127235 16 C 7.568594 7.747970 6.786893 5.420757 4.779013 17 C 8.823420 9.128425 8.240073 6.858980 6.278046 18 H 9.708358 9.911320 8.931595 7.575108 6.884206 19 H 8.934466 9.340373 8.538125 7.155089 6.665488 20 H 8.948871 9.334499 8.518200 7.140832 6.636466 21 O 7.757130 7.775193 6.712060 5.422383 4.660140 22 C 8.170471 7.958810 6.743083 5.570819 4.624948 23 C 8.575259 8.407497 7.210550 6.014582 5.089860 24 O 7.757611 7.783750 6.725590 5.432100 4.675588 25 H 8.592004 8.289272 7.040532 5.963021 4.991014 26 H 9.612091 9.486390 8.301258 7.089776 6.177638 27 H 7.475714 7.126929 5.855550 4.784446 3.778505 28 H 9.089847 8.828969 7.590300 6.478699 5.514705 29 H 6.465839 6.954128 6.292903 4.932737 4.675108 30 H 6.457151 6.950159 6.292951 4.932652 4.679752 31 H 5.159633 5.192361 4.224947 2.902184 2.363781 32 H 5.156736 5.185996 4.215525 2.892400 2.349342 11 12 13 14 15 11 H 0.000000 12 H 2.476147 0.000000 13 H 4.288567 2.478644 0.000000 14 H 4.946565 4.294994 2.487170 0.000000 15 C 6.525130 7.739768 7.172255 5.055914 0.000000 16 C 7.234407 8.787354 8.505040 6.514127 1.526137 17 C 8.734187 10.186738 9.697225 7.528051 2.527028 18 H 9.326971 10.948682 10.620620 8.523916 3.473351 19 H 9.099308 10.409035 9.754962 7.502557 2.749744 20 H 9.064886 10.398655 9.777342 7.547617 2.802256 21 O 7.029077 8.765746 8.737534 6.946973 2.440646 22 C 6.852051 8.875798 9.211856 7.675447 3.456987 23 C 7.342276 9.338101 9.605959 7.990928 3.553546 24 O 7.048901 8.776742 8.735797 6.934929 2.405442 25 H 7.051925 9.155252 9.639270 8.228621 4.247301 26 H 8.436138 10.426429 10.629593 8.916132 4.206829 27 H 5.871115 7.991362 8.539708 7.239787 3.696537 28 H 7.622879 9.712130 10.131495 8.632945 4.388775 29 H 6.988875 8.028095 7.266219 5.046237 1.091841 30 H 6.992122 8.024717 7.255475 5.030656 1.091529 31 H 4.719206 6.204592 6.156062 4.580108 2.159694 32 H 4.707754 6.197845 6.154510 4.582347 2.161528 16 17 18 19 20 16 C 0.000000 17 C 1.525345 0.000000 18 H 2.163495 1.090849 0.000000 19 H 2.161693 1.091207 1.774330 0.000000 20 H 2.157894 1.090945 1.767827 1.775726 0.000000 21 O 1.441765 2.411120 2.675284 3.362208 2.651865 22 C 2.338462 3.351922 3.258702 4.223058 3.849874 23 C 2.293991 3.118420 2.886407 3.697553 3.974377 24 O 1.428772 2.434737 2.665968 2.742845 3.370740 25 H 3.206379 4.130548 3.907902 4.581227 5.028353 26 H 2.767054 3.046530 2.449566 3.606342 3.918432 27 H 2.960888 4.224138 4.280232 5.027611 4.686200 28 H 3.170732 3.854191 3.516161 4.819534 4.220177 29 H 2.136894 2.744773 3.725990 2.516200 3.148907 30 H 2.135856 2.705952 3.724100 3.003025 2.534120 31 H 2.794554 4.195566 4.886254 4.728396 4.375024 32 H 2.804947 4.229026 4.898242 4.441280 4.764511 21 22 23 24 25 21 O 0.000000 22 C 1.426745 0.000000 23 C 2.319436 1.524622 0.000000 24 O 2.287400 2.300687 1.423263 0.000000 25 H 3.245308 2.204322 1.089580 2.045952 0.000000 26 H 2.831680 2.182405 1.096090 2.084957 1.780893 27 H 2.075358 1.095753 2.179771 2.804112 2.421576 28 H 2.060116 1.091397 2.199545 3.232266 2.814337 29 H 3.367380 4.271947 4.019265 2.660606 4.627138 30 H 2.721779 3.997002 4.349195 3.337086 5.151905 31 H 2.611073 3.166834 3.868702 3.294556 4.282217 32 H 3.290000 3.521652 3.508143 2.619072 3.648031 26 27 28 29 30 26 H 0.000000 27 H 3.060758 0.000000 28 H 2.419363 1.781626 0.000000 29 H 4.579587 4.557604 5.226173 0.000000 30 H 4.896261 4.280631 4.780108 1.747073 0.000000 31 H 4.815299 2.757949 4.068827 3.063751 2.516014 32 H 4.507045 3.184188 4.598780 2.515246 3.063212 31 32 31 H 0.000000 32 H 1.749577 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221729 -0.292187 0.000648 2 6 0 -1.092298 -1.055128 0.004681 3 8 0 -1.113963 -2.271223 0.006298 4 6 0 -2.376852 -0.276425 0.006587 5 6 0 -3.582254 -0.986820 0.008603 6 6 0 -4.796211 -0.316500 0.010107 7 6 0 -4.823898 1.076619 0.009724 8 6 0 -3.632312 1.793680 0.007787 9 6 0 -2.415307 1.121258 0.006168 10 1 0 -1.497251 1.694077 0.004798 11 1 0 -3.650121 2.876992 0.007575 12 1 0 -5.772234 1.601087 0.010933 13 1 0 -5.723468 -0.877076 0.011550 14 1 0 -3.540151 -2.068351 0.008914 15 6 0 1.441329 -1.203995 0.004743 16 6 0 2.771066 -0.455345 -0.015686 17 6 0 3.958691 -1.410852 -0.072524 18 1 0 4.897050 -0.856215 -0.029964 19 1 0 3.924018 -2.108473 0.765841 20 1 0 3.938503 -1.976848 -1.004941 21 8 0 2.837029 0.431023 -1.150890 22 6 0 3.074031 1.761842 -0.694434 23 6 0 3.536888 1.568701 0.745335 24 8 0 2.846969 0.386743 1.136059 25 1 0 3.241366 2.374656 1.416370 26 1 0 4.622321 1.429374 0.807283 27 1 0 2.148396 2.346122 -0.744332 28 1 0 3.825979 2.229075 -1.332725 29 1 0 1.424283 -1.847651 0.886521 30 1 0 1.410814 -1.868887 -0.860371 31 1 0 0.241102 0.358606 -0.879570 32 1 0 0.241493 0.372078 0.869955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272876 0.2365147 0.2087984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7083614631 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.44D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 0.000035 -0.000031 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) = -730.903532085 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001581 -0.000000327 -0.000021830 2 6 0.000006340 -0.000006800 0.000011286 3 8 0.000000308 0.000002158 -0.000000032 4 6 0.000000393 0.000002115 0.000009214 5 6 0.000002641 0.000003001 -0.000005818 6 6 -0.000002882 -0.000000299 0.000002728 7 6 0.000000656 -0.000003121 0.000001279 8 6 0.000003975 -0.000001102 -0.000005515 9 6 -0.000007239 0.000002616 -0.000002961 10 1 0.000003516 -0.000001362 -0.000001652 11 1 -0.000002170 -0.000001722 0.000000778 12 1 0.000000413 0.000000374 0.000000849 13 1 0.000000152 0.000003229 -0.000000287 14 1 -0.000000232 -0.000001381 -0.000000384 15 6 -0.000002951 0.000012201 -0.000002071 16 6 -0.000007685 -0.000003100 -0.000010347 17 6 0.000003873 -0.000001412 0.000002902 18 1 -0.000001944 0.000001172 0.000000799 19 1 0.000000942 0.000000740 0.000000476 20 1 0.000002215 -0.000000727 -0.000000746 21 8 -0.000002862 0.000002979 -0.000001035 22 6 0.000001684 -0.000005777 0.000005072 23 6 0.000009688 -0.000006149 0.000013610 24 8 -0.000002086 0.000010833 -0.000000057 25 1 -0.000000551 -0.000000125 -0.000002032 26 1 -0.000000894 -0.000000828 -0.000000870 27 1 -0.000000720 -0.000000600 0.000001470 28 1 -0.000003028 -0.000001515 -0.000000086 29 1 -0.000000672 -0.000004549 0.000002828 30 1 0.000002144 -0.000002508 -0.000001019 31 1 0.000001888 -0.000002686 0.000004648 32 1 -0.000003331 0.000004669 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021830 RMS 0.000004613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014297 RMS 0.000002973 Search for a local minimum. Step number 14 out of a maximum of 184 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 5 6 7 8 9 10 11 12 13 14 DE= -5.06D-07 DEPred=-4.09D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.52D-02 DXMaxT set to 2.23D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00220 0.00268 0.00323 0.00436 Eigenvalues --- 0.00491 0.01070 0.01595 0.02092 0.02136 Eigenvalues --- 0.02154 0.02181 0.02184 0.02199 0.02233 Eigenvalues --- 0.02323 0.03156 0.03516 0.04038 0.04593 Eigenvalues --- 0.04860 0.05045 0.05069 0.05273 0.05672 Eigenvalues --- 0.05682 0.05728 0.06042 0.08034 0.08607 Eigenvalues --- 0.09317 0.09601 0.10290 0.11021 0.11162 Eigenvalues --- 0.11897 0.12044 0.12343 0.14497 0.15920 Eigenvalues --- 0.15962 0.15971 0.15997 0.16000 0.16025 Eigenvalues --- 0.16038 0.16053 0.19621 0.21732 0.21944 Eigenvalues --- 0.21998 0.22061 0.22552 0.23697 0.25140 Eigenvalues --- 0.26446 0.27376 0.28294 0.28530 0.29794 Eigenvalues --- 0.30716 0.31314 0.33055 0.33685 0.33848 Eigenvalues --- 0.34121 0.34430 0.34472 0.34518 0.34578 Eigenvalues --- 0.34598 0.34652 0.34702 0.35206 0.35258 Eigenvalues --- 0.35308 0.35387 0.35648 0.35702 0.36530 Eigenvalues --- 0.38454 0.40715 0.41965 0.42484 0.44064 Eigenvalues --- 0.45616 0.46531 0.47381 0.47719 0.84352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.09265032D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43224 -0.26810 -0.32671 0.17012 -0.00755 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068122 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87137 0.00001 -0.00003 0.00008 0.00005 2.87142 R2 2.87762 -0.00001 -0.00001 -0.00002 -0.00003 2.87760 R3 2.06896 -0.00000 -0.00001 0.00000 -0.00001 2.06896 R4 2.06779 0.00000 0.00000 0.00001 0.00001 2.06780 R5 2.29845 -0.00000 0.00002 -0.00001 0.00001 2.29846 R6 2.83865 0.00000 0.00001 0.00001 0.00002 2.83867 R7 2.64404 -0.00000 -0.00001 -0.00000 -0.00001 2.64403 R8 2.64224 0.00000 -0.00000 0.00001 0.00001 2.64224 R9 2.62054 0.00000 -0.00000 0.00001 0.00000 2.62055 R10 2.04535 0.00000 0.00000 -0.00000 0.00000 2.04535 R11 2.63313 -0.00000 0.00001 -0.00001 -0.00000 2.63313 R12 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R13 2.62805 0.00000 -0.00001 0.00002 0.00001 2.62805 R14 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R15 2.62751 -0.00000 0.00002 -0.00003 -0.00001 2.62750 R16 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R17 2.04488 0.00000 -0.00000 0.00001 0.00000 2.04488 R18 2.88398 -0.00001 0.00005 -0.00007 -0.00002 2.88396 R19 2.06328 -0.00000 -0.00001 -0.00000 -0.00001 2.06327 R20 2.06269 0.00000 0.00000 0.00001 0.00001 2.06270 R21 2.88248 0.00000 -0.00000 0.00001 0.00001 2.88249 R22 2.72454 -0.00000 -0.00006 0.00004 -0.00001 2.72453 R23 2.69999 0.00000 0.00004 -0.00001 0.00003 2.70002 R24 2.06141 -0.00000 0.00001 -0.00001 -0.00000 2.06140 R25 2.06208 0.00000 -0.00000 0.00001 0.00000 2.06208 R26 2.06159 0.00000 0.00000 -0.00000 0.00000 2.06159 R27 2.69616 -0.00001 0.00001 -0.00003 -0.00003 2.69613 R28 2.88112 0.00000 -0.00004 0.00003 -0.00001 2.88111 R29 2.07067 0.00000 0.00000 0.00000 0.00001 2.07068 R30 2.06244 0.00000 -0.00000 0.00001 0.00000 2.06244 R31 2.68958 -0.00001 0.00001 -0.00003 -0.00003 2.68955 R32 2.05901 0.00000 0.00001 -0.00000 0.00000 2.05901 R33 2.07131 0.00000 0.00001 -0.00000 0.00000 2.07131 A1 1.97356 -0.00000 -0.00004 0.00002 -0.00002 1.97354 A2 1.89220 0.00000 -0.00002 -0.00002 -0.00004 1.89216 A3 1.89476 -0.00000 0.00005 -0.00004 0.00001 1.89477 A4 1.92188 0.00000 0.00002 -0.00003 -0.00000 1.92188 A5 1.92506 0.00000 -0.00001 0.00004 0.00004 1.92509 A6 1.85203 -0.00000 -0.00001 0.00002 0.00001 1.85205 A7 2.11465 0.00001 -0.00000 0.00003 0.00003 2.11468 A8 2.07058 -0.00001 0.00002 -0.00007 -0.00005 2.07053 A9 2.09795 0.00001 -0.00001 0.00004 0.00002 2.09797 A10 2.06408 0.00001 -0.00004 0.00006 0.00002 2.06410 A11 2.14327 -0.00001 0.00005 -0.00008 -0.00003 2.14324 A12 2.07584 0.00000 -0.00001 0.00002 0.00001 2.07585 A13 2.10453 -0.00000 0.00001 -0.00001 -0.00000 2.10453 A14 2.06443 -0.00000 -0.00001 0.00000 -0.00000 2.06443 A15 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A16 2.09518 -0.00000 0.00001 -0.00001 -0.00001 2.09517 A17 2.09332 0.00000 0.00000 0.00002 0.00002 2.09334 A18 2.09469 -0.00000 -0.00001 -0.00000 -0.00001 2.09467 A19 2.09264 0.00000 -0.00001 0.00002 0.00001 2.09265 A20 2.09584 -0.00000 0.00000 -0.00001 -0.00001 2.09583 A21 2.09470 -0.00000 0.00001 -0.00001 0.00000 2.09470 A22 2.09510 -0.00000 0.00000 -0.00001 -0.00000 2.09509 A23 2.09608 -0.00000 -0.00000 -0.00000 -0.00000 2.09608 A24 2.09201 0.00000 -0.00000 0.00001 0.00001 2.09202 A25 2.10308 -0.00000 0.00001 -0.00001 -0.00001 2.10307 A26 2.10113 -0.00000 0.00001 -0.00002 -0.00002 2.10111 A27 2.07897 0.00000 -0.00001 0.00003 0.00002 2.07900 A28 1.98676 -0.00001 0.00001 -0.00003 -0.00002 1.98673 A29 1.92054 0.00000 0.00000 0.00002 0.00002 1.92056 A30 1.91795 0.00000 -0.00000 0.00003 0.00003 1.91797 A31 1.88978 0.00000 0.00002 -0.00001 0.00001 1.88979 A32 1.88869 0.00000 -0.00002 0.00001 -0.00000 1.88868 A33 1.85517 -0.00000 -0.00001 -0.00002 -0.00003 1.85514 A34 1.95153 0.00000 0.00002 -0.00002 0.00000 1.95154 A35 1.93049 -0.00000 0.00007 -0.00004 0.00002 1.93051 A36 1.90141 -0.00001 -0.00001 -0.00008 -0.00008 1.90132 A37 1.89668 0.00000 -0.00004 0.00006 0.00002 1.89670 A38 1.93679 0.00000 -0.00006 0.00005 -0.00000 1.93678 A39 1.84413 0.00000 0.00001 0.00003 0.00004 1.84417 A40 1.92815 -0.00000 -0.00004 -0.00001 -0.00005 1.92810 A41 1.92528 0.00000 -0.00001 0.00001 0.00000 1.92529 A42 1.92030 0.00000 0.00002 0.00001 0.00004 1.92034 A43 1.89907 0.00000 0.00001 0.00000 0.00001 1.89909 A44 1.88920 -0.00000 0.00001 -0.00001 0.00000 1.88920 A45 1.90115 -0.00000 0.00000 -0.00000 -0.00000 1.90115 A46 1.90619 -0.00000 -0.00001 -0.00003 -0.00004 1.90615 A47 1.80739 -0.00000 -0.00004 -0.00001 -0.00005 1.80733 A48 1.92035 0.00000 0.00006 -0.00003 0.00003 1.92038 A49 1.90357 -0.00000 -0.00004 0.00002 -0.00002 1.90354 A50 1.94659 -0.00000 -0.00001 -0.00000 -0.00002 1.94657 A51 1.97943 0.00000 0.00003 0.00003 0.00006 1.97949 A52 1.90404 -0.00000 0.00001 -0.00000 0.00000 1.90404 A53 1.78983 0.00000 -0.00004 0.00003 -0.00001 1.78982 A54 1.98837 -0.00000 -0.00001 0.00002 0.00001 1.98838 A55 1.94992 -0.00000 0.00000 -0.00001 -0.00001 1.94992 A56 1.88992 -0.00000 0.00001 -0.00001 0.00000 1.88993 A57 1.93794 0.00000 0.00002 -0.00001 0.00001 1.93795 A58 1.90478 -0.00000 0.00002 -0.00002 -0.00000 1.90477 A59 1.86911 -0.00001 0.00002 -0.00007 -0.00005 1.86906 D1 -0.00410 0.00000 -0.00029 0.00012 -0.00017 -0.00428 D2 3.13754 -0.00000 -0.00021 0.00001 -0.00020 3.13734 D3 2.13221 -0.00000 -0.00030 0.00009 -0.00021 2.13200 D4 -1.00932 -0.00000 -0.00022 -0.00002 -0.00025 -1.00957 D5 -2.14632 -0.00000 -0.00030 0.00009 -0.00021 -2.14653 D6 0.99533 -0.00000 -0.00022 -0.00003 -0.00024 0.99509 D7 3.12980 0.00000 0.00069 0.00007 0.00076 3.13056 D8 -1.02864 0.00000 0.00072 0.00005 0.00077 -1.02787 D9 1.00840 0.00000 0.00070 0.00005 0.00076 1.00916 D10 1.01013 0.00000 0.00072 0.00010 0.00082 1.01095 D11 3.13487 0.00000 0.00075 0.00008 0.00083 3.13571 D12 -1.11126 0.00000 0.00074 0.00008 0.00082 -1.11044 D13 -1.02811 0.00000 0.00072 0.00006 0.00078 -1.02733 D14 1.09663 0.00000 0.00076 0.00004 0.00079 1.09743 D15 3.13368 0.00000 0.00074 0.00004 0.00078 3.13446 D16 3.14022 0.00000 0.00018 0.00004 0.00023 3.14044 D17 -0.00116 0.00000 0.00022 -0.00003 0.00020 -0.00096 D18 -0.00132 -0.00000 0.00027 -0.00007 0.00019 -0.00113 D19 3.14049 -0.00000 0.00031 -0.00014 0.00016 3.14065 D20 -3.14134 -0.00000 -0.00001 0.00000 -0.00001 -3.14134 D21 0.00022 -0.00000 0.00001 -0.00006 -0.00005 0.00016 D22 0.00005 0.00000 -0.00005 0.00007 0.00002 0.00007 D23 -3.14159 -0.00000 -0.00003 0.00000 -0.00003 3.14157 D24 3.14142 0.00000 -0.00004 0.00003 -0.00001 3.14141 D25 -0.00041 -0.00000 0.00003 -0.00004 -0.00002 -0.00043 D26 0.00005 -0.00000 0.00000 -0.00004 -0.00004 0.00001 D27 3.14140 -0.00000 0.00007 -0.00011 -0.00005 3.14136 D28 -0.00009 -0.00000 0.00005 -0.00004 0.00001 -0.00008 D29 3.14147 0.00000 0.00001 0.00003 0.00004 3.14151 D30 3.14155 0.00000 0.00003 0.00003 0.00006 -3.14158 D31 -0.00008 0.00000 -0.00001 0.00009 0.00008 0.00001 D32 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D33 -3.14156 0.00000 -0.00004 0.00006 0.00002 -3.14154 D34 -3.14152 -0.00000 0.00004 -0.00009 -0.00005 -3.14157 D35 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 D36 0.00006 0.00000 -0.00004 0.00004 0.00000 0.00006 D37 -3.14149 -0.00000 -0.00003 0.00001 -0.00002 -3.14151 D38 -3.14154 -0.00000 -0.00000 -0.00004 -0.00004 -3.14158 D39 0.00010 -0.00000 0.00001 -0.00007 -0.00006 0.00004 D40 -0.00010 0.00000 0.00004 -0.00001 0.00003 -0.00007 D41 -3.14146 0.00000 -0.00002 0.00006 0.00003 -3.14142 D42 3.14145 0.00000 0.00003 0.00002 0.00005 3.14150 D43 0.00009 0.00000 -0.00003 0.00009 0.00006 0.00015 D44 -3.09795 -0.00000 0.00021 -0.00010 0.00011 -3.09784 D45 -0.98154 0.00000 0.00022 -0.00007 0.00016 -0.98139 D46 1.03814 0.00000 0.00027 -0.00010 0.00017 1.03832 D47 1.04354 -0.00000 0.00019 -0.00009 0.00010 1.04363 D48 -3.12324 -0.00000 0.00020 -0.00006 0.00014 -3.12310 D49 -1.10355 -0.00000 0.00025 -0.00009 0.00016 -1.10339 D50 -0.96039 -0.00000 0.00020 -0.00007 0.00013 -0.96026 D51 1.15602 0.00000 0.00022 -0.00004 0.00017 1.15619 D52 -3.10748 0.00000 0.00026 -0.00007 0.00019 -3.10729 D53 -3.08646 0.00000 0.00007 0.00003 0.00010 -3.08637 D54 -0.98609 0.00000 0.00005 0.00003 0.00008 -0.98600 D55 1.11182 0.00000 0.00007 0.00004 0.00011 1.11193 D56 1.06087 0.00000 -0.00001 0.00006 0.00005 1.06092 D57 -3.12194 0.00000 -0.00002 0.00006 0.00003 -3.12190 D58 -1.02403 0.00000 -0.00001 0.00007 0.00006 -1.02397 D59 -0.95959 -0.00000 0.00004 -0.00005 -0.00001 -0.95960 D60 1.14079 -0.00000 0.00002 -0.00005 -0.00003 1.14076 D61 -3.04449 -0.00000 0.00003 -0.00004 -0.00000 -3.04449 D62 2.14782 -0.00000 -0.00047 -0.00000 -0.00048 2.14735 D63 -1.98681 -0.00000 -0.00043 -0.00002 -0.00044 -1.98725 D64 0.09270 0.00000 -0.00051 0.00009 -0.00041 0.09229 D65 -2.52581 0.00000 0.00022 -0.00003 0.00019 -2.52562 D66 1.60148 0.00000 0.00023 0.00001 0.00024 1.60173 D67 -0.45127 -0.00000 0.00030 -0.00010 0.00020 -0.45108 D68 0.27012 -0.00000 0.00050 -0.00005 0.00046 0.27058 D69 -1.81244 -0.00000 0.00051 -0.00002 0.00049 -1.81194 D70 2.38286 0.00000 0.00049 -0.00001 0.00049 2.38335 D71 -0.53101 -0.00000 -0.00030 -0.00004 -0.00034 -0.53135 D72 -2.56901 -0.00000 -0.00029 -0.00006 -0.00034 -2.56936 D73 1.54562 -0.00000 -0.00030 -0.00004 -0.00034 1.54528 D74 1.53344 -0.00000 -0.00026 -0.00009 -0.00035 1.53309 D75 -0.50456 -0.00000 -0.00025 -0.00010 -0.00035 -0.50492 D76 -2.67312 0.00000 -0.00027 -0.00008 -0.00035 -2.67347 D77 -2.59175 -0.00000 -0.00024 -0.00007 -0.00031 -2.59206 D78 1.65343 -0.00000 -0.00023 -0.00008 -0.00031 1.65312 D79 -0.51512 0.00000 -0.00024 -0.00007 -0.00031 -0.51543 D80 0.60654 0.00000 0.00000 0.00008 0.00008 0.60662 D81 2.71382 0.00000 -0.00002 0.00011 0.00008 2.71391 D82 -1.47847 0.00000 0.00001 0.00008 0.00009 -1.47838 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-9.511412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155078 0.155108 0.033678 2 6 0 0.145700 0.283931 1.547666 3 8 0 0.918970 -0.352086 2.238249 4 6 0 -0.843256 1.218233 2.184481 5 6 0 -0.846117 1.329838 3.579179 6 6 0 -1.738823 2.177754 4.217257 7 6 0 -2.643846 2.928468 3.469656 8 6 0 -2.650477 2.826058 2.082741 9 6 0 -1.755323 1.975726 1.443303 10 1 0 -1.773374 1.907732 0.363487 11 1 0 -3.352778 3.408377 1.498310 12 1 0 -3.341709 3.591327 3.967668 13 1 0 -1.732037 2.256077 5.297939 14 1 0 -0.135664 0.738662 4.142430 15 6 0 1.208801 -0.818940 -0.475923 16 6 0 1.223135 -0.973110 -1.994174 17 6 0 2.252030 -2.002964 -2.449654 18 1 0 2.283183 -2.055225 -3.538804 19 1 0 3.243963 -1.735693 -2.081726 20 1 0 1.987042 -2.989952 -2.067819 21 8 0 -0.075386 -1.373669 -2.475902 22 6 0 -0.534944 -0.421656 -3.434048 23 6 0 0.723683 0.360497 -3.792579 24 8 0 1.478295 0.301463 -2.587294 25 1 0 0.540356 1.407940 -4.030162 26 1 0 1.268797 -0.105830 -4.621318 27 1 0 -1.296280 0.225654 -2.984562 28 1 0 -0.972390 -0.951803 -4.281830 29 1 0 2.201710 -0.497632 -0.154985 30 1 0 1.048232 -1.804214 -0.034450 31 1 0 -0.840560 -0.162668 -0.292528 32 1 0 0.314244 1.147323 -0.399357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519488 0.000000 3 O 2.387658 1.216293 0.000000 4 C 2.598627 1.502161 2.360981 0.000000 5 C 3.866905 2.490916 2.782533 1.399159 0.000000 6 C 5.017997 3.776864 4.168984 2.419689 1.386734 7 C 5.227949 4.297579 4.997205 2.796194 2.408204 8 C 4.382211 3.816716 4.781813 2.421053 2.780956 9 C 2.991876 2.546948 3.633522 1.398215 2.409521 10 H 2.626669 2.778823 3.983745 2.157904 3.396239 11 H 5.003394 4.690836 5.739026 3.400773 3.864413 12 H 6.285809 5.381198 6.057621 3.879896 3.390167 13 H 5.973920 4.634630 4.815813 3.400098 2.144040 14 H 4.160157 2.649291 2.434725 2.136408 1.082351 15 C 1.522758 2.537995 2.769238 3.929218 5.028298 16 C 2.554566 3.909687 4.288542 5.151031 6.375550 17 C 3.901464 5.064098 5.145764 6.436779 7.553338 18 H 4.709250 5.992718 6.175444 7.296996 8.480380 19 H 4.194195 5.181757 5.097268 6.605419 7.627062 20 H 4.202831 5.213501 5.161525 6.618268 7.653494 21 O 2.947586 4.357250 4.924997 5.387649 6.675851 22 C 3.582444 5.077264 5.856078 5.861072 7.235323 23 C 3.873725 5.371979 6.075920 6.238290 7.599126 24 O 2.939696 4.344423 4.901615 5.385156 6.669770 25 H 4.269991 5.703624 6.521811 6.369628 7.735016 26 H 4.793479 6.282486 6.872894 7.247952 8.589653 27 H 3.349804 4.756448 5.702532 5.282940 6.671174 28 H 4.595655 6.063018 6.815301 6.821943 8.186408 29 H 2.156471 2.781554 2.719223 4.205843 5.154889 30 H 2.154369 2.770922 2.700101 4.199592 5.144818 31 H 1.094845 2.135058 3.088147 2.835924 4.149423 32 H 1.094232 2.136528 3.093684 2.832147 4.148312 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409889 1.390706 0.000000 9 C 2.781349 2.409003 1.390413 0.000000 10 H 3.863373 3.383476 2.137397 1.082106 0.000000 11 H 3.392927 2.149209 1.083458 2.146480 2.456476 12 H 2.151679 1.083702 2.148578 3.391048 4.276013 13 H 1.083538 2.150843 3.392036 3.864887 4.946905 14 H 2.155622 3.396889 3.863137 3.382145 4.281265 15 C 6.300364 6.667349 5.892944 4.503288 4.127070 16 C 7.568554 7.747858 6.786736 5.420617 4.778795 17 C 8.823436 9.128355 8.239942 6.858860 6.277833 18 H 9.708302 9.911172 8.931388 7.574925 6.883934 19 H 8.934227 9.340157 8.537961 7.154950 6.665379 20 H 8.949271 9.334691 8.518199 7.140815 6.636210 21 O 7.757449 7.775284 6.711932 5.422251 4.659709 22 C 8.169989 7.958136 6.742261 5.570037 4.623962 23 C 8.574604 8.406830 7.209947 6.014059 5.089412 24 O 7.757076 7.783305 6.725293 5.431864 4.675527 25 H 8.591111 8.288451 7.039891 5.962495 4.990721 26 H 9.611500 9.485758 8.300667 7.089274 6.177177 27 H 7.474806 7.125873 5.854358 4.783248 3.777093 28 H 9.089335 8.828125 7.589201 6.477697 5.513391 29 H 6.465446 6.953819 6.292699 4.932559 4.675028 30 H 6.457612 6.950430 6.293041 4.932709 4.679568 31 H 5.159710 5.192397 4.224947 2.902176 2.363694 32 H 5.156549 5.185753 4.215274 2.892188 2.349107 11 12 13 14 15 11 H 0.000000 12 H 2.476151 0.000000 13 H 4.288563 2.478620 0.000000 14 H 4.946571 4.294993 2.487198 0.000000 15 C 6.525013 7.739708 7.172289 5.055975 0.000000 16 C 7.234214 8.787232 8.505034 6.514170 1.526127 17 C 8.734008 10.186660 9.697289 7.528159 2.527026 18 H 9.326710 10.948519 10.620609 8.523965 3.473319 19 H 9.099181 10.408813 9.754704 7.502295 2.749714 20 H 9.064743 10.398843 9.777871 7.548221 2.802337 21 O 7.028771 8.765823 8.737972 6.947510 2.440651 22 C 6.851094 8.875098 9.211453 7.675205 3.456730 23 C 7.341704 9.337404 9.605275 7.990360 3.553396 24 O 7.048711 8.776284 8.735195 6.934348 2.405372 25 H 7.051400 9.154392 9.638287 8.227770 4.247167 26 H 8.435547 10.425757 10.628982 8.915658 4.206712 27 H 5.869842 7.990309 8.538871 7.239076 3.695927 28 H 7.621511 9.711226 10.131117 8.632840 4.388641 29 H 6.988750 8.027786 7.265787 5.045743 1.091837 30 H 6.992091 8.024985 7.256048 5.031317 1.091534 31 H 4.719184 6.204634 6.156165 4.580188 2.159677 32 H 4.707500 6.197585 6.154330 4.582275 2.161546 16 17 18 19 20 16 C 0.000000 17 C 1.525348 0.000000 18 H 2.163459 1.090848 0.000000 19 H 2.161699 1.091208 1.774338 0.000000 20 H 2.157923 1.090946 1.767826 1.775727 0.000000 21 O 1.441758 2.411134 2.675280 3.362218 2.651888 22 C 2.338414 3.352132 3.259043 4.223222 3.850083 23 C 2.293953 3.118532 2.886547 3.697681 3.974467 24 O 1.428787 2.434747 2.665932 2.742843 3.370770 25 H 3.206373 4.130629 3.907990 4.581301 5.028433 26 H 2.766973 3.046635 2.449685 3.606558 3.918468 27 H 2.960634 4.224142 4.280438 5.027505 4.686230 28 H 3.170828 3.854697 3.516871 4.820018 4.220679 29 H 2.136891 2.744825 3.725985 2.516231 3.149075 30 H 2.135847 2.705890 3.724058 3.002876 2.534153 31 H 2.794862 4.195712 4.886497 4.728527 4.374989 32 H 2.804596 4.228834 4.897873 4.441329 4.764354 21 22 23 24 25 21 O 0.000000 22 C 1.426732 0.000000 23 C 2.319371 1.524615 0.000000 24 O 2.287443 2.300657 1.423249 0.000000 25 H 3.245336 2.204324 1.089582 2.045944 0.000000 26 H 2.831440 2.182393 1.096092 2.084953 1.780896 27 H 2.075368 1.095756 2.179754 2.803896 2.421635 28 H 2.060087 1.091398 2.199583 3.232334 2.814272 29 H 3.367382 4.271686 4.019085 2.660453 4.626910 30 H 2.721869 3.996895 4.349119 3.337040 5.151852 31 H 2.611349 3.166958 3.869228 3.295217 4.282949 32 H 3.289263 3.520251 3.507235 2.618694 3.647163 26 27 28 29 30 26 H 0.000000 27 H 3.060796 0.000000 28 H 2.419472 1.781633 0.000000 29 H 4.579515 4.556927 5.226091 0.000000 30 H 4.896173 4.280217 4.780141 1.747054 0.000000 31 H 4.815708 2.757811 4.068740 3.063744 2.515713 32 H 4.506275 3.182224 4.597320 2.515576 3.063244 31 32 31 H 0.000000 32 H 1.749588 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221810 -0.292242 -0.000197 2 6 0 -1.092213 -1.055242 0.004391 3 8 0 -1.113869 -2.271340 0.006366 4 6 0 -2.376761 -0.276513 0.006439 5 6 0 -3.582185 -0.986857 0.009245 6 6 0 -4.796116 -0.316485 0.010923 7 6 0 -4.823735 1.076635 0.009916 8 6 0 -3.632120 1.793649 0.007204 9 6 0 -2.415147 1.121174 0.005432 10 1 0 -1.497053 1.693932 0.003488 11 1 0 -3.649890 2.876961 0.006486 12 1 0 -5.772052 1.601137 0.011280 13 1 0 -5.723406 -0.877005 0.013015 14 1 0 -3.540118 -2.068391 0.009981 15 6 0 1.441419 -1.204015 0.004092 16 6 0 2.771118 -0.455306 -0.015832 17 6 0 3.958805 -1.410743 -0.072651 18 1 0 4.897097 -0.856030 -0.029627 19 1 0 3.923932 -2.108644 0.765472 20 1 0 3.938950 -1.976433 -1.005263 21 8 0 2.837311 0.431416 -1.150736 22 6 0 3.073535 1.762168 -0.693720 23 6 0 3.536344 1.568615 0.746001 24 8 0 2.846648 0.386386 1.136245 25 1 0 3.240619 2.374268 1.417313 26 1 0 4.621805 1.429494 0.807955 27 1 0 2.147586 2.345974 -0.743426 28 1 0 3.825269 2.230061 -1.331780 29 1 0 1.424146 -1.847835 0.885742 30 1 0 1.411191 -1.868777 -0.861139 31 1 0 0.240992 0.358119 -0.880736 32 1 0 0.241685 0.372440 0.868794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272278 0.2365324 0.2088107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7197675913 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.43D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000006 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -730.903532091 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001214 -0.000002127 -0.000001730 2 6 0.000005892 -0.000001831 0.000007586 3 8 -0.000007633 0.000007484 -0.000007782 4 6 0.000005022 -0.000000067 0.000003885 5 6 -0.000000094 -0.000001809 -0.000002857 6 6 -0.000001608 0.000001572 0.000000153 7 6 0.000001766 -0.000000313 0.000001876 8 6 0.000001243 -0.000001558 -0.000003146 9 6 -0.000004769 0.000001005 -0.000001889 10 1 0.000000236 -0.000000549 0.000000758 11 1 -0.000000979 -0.000000711 0.000000464 12 1 -0.000000733 -0.000000515 -0.000000209 13 1 0.000000325 0.000000931 -0.000000527 14 1 0.000000823 0.000000494 0.000000079 15 6 0.000000573 0.000001506 0.000001634 16 6 0.000007911 -0.000001525 0.000009647 17 6 -0.000002225 0.000001967 -0.000002749 18 1 0.000001064 -0.000000994 -0.000000617 19 1 -0.000000963 0.000001418 0.000000043 20 1 0.000000213 0.000000661 0.000000332 21 8 0.000002356 0.000000352 -0.000001698 22 6 0.000001188 -0.000002604 -0.000000110 23 6 0.000000424 0.000004082 0.000000252 24 8 -0.000006626 -0.000003446 -0.000005804 25 1 -0.000001110 -0.000000704 -0.000002211 26 1 -0.000001255 -0.000001396 -0.000001257 27 1 -0.000000771 0.000000097 -0.000000218 28 1 0.000000110 0.000000410 -0.000000221 29 1 0.000000212 -0.000000154 0.000001365 30 1 0.000000088 -0.000000156 0.000001119 31 1 -0.000000172 -0.000000942 0.000002086 32 1 0.000000708 -0.000000577 0.000001743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009647 RMS 0.000002745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013134 RMS 0.000001606 Search for a local minimum. Step number 15 out of a maximum of 184 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 5 6 7 8 9 10 11 12 13 14 15 DE= -5.88D-09 DEPred=-9.51D-09 R= 6.18D-01 Trust test= 6.18D-01 RLast= 2.97D-03 DXMaxT set to 2.23D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00189 0.00230 0.00323 0.00436 Eigenvalues --- 0.00491 0.01015 0.01605 0.02092 0.02133 Eigenvalues --- 0.02155 0.02182 0.02184 0.02198 0.02224 Eigenvalues --- 0.02333 0.03198 0.03516 0.04058 0.04592 Eigenvalues --- 0.04825 0.05049 0.05122 0.05222 0.05674 Eigenvalues --- 0.05680 0.05732 0.06027 0.08114 0.08617 Eigenvalues --- 0.09556 0.09776 0.10489 0.11022 0.11215 Eigenvalues --- 0.12017 0.12271 0.12408 0.14491 0.15817 Eigenvalues --- 0.15962 0.15967 0.15997 0.16000 0.16027 Eigenvalues --- 0.16048 0.16158 0.19986 0.21804 0.21881 Eigenvalues --- 0.21994 0.22217 0.22957 0.23642 0.25194 Eigenvalues --- 0.26304 0.27233 0.28295 0.28842 0.29838 Eigenvalues --- 0.30806 0.31626 0.33195 0.33696 0.33880 Eigenvalues --- 0.34122 0.34426 0.34477 0.34512 0.34583 Eigenvalues --- 0.34606 0.34654 0.34734 0.35196 0.35258 Eigenvalues --- 0.35302 0.35382 0.35650 0.35723 0.36484 Eigenvalues --- 0.38325 0.40580 0.42015 0.42471 0.43879 Eigenvalues --- 0.45657 0.46623 0.47391 0.47774 0.84823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.39019201D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18577 -0.13329 -0.02674 -0.02574 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018841 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 -0.00000 -0.00000 0.00000 -0.00000 2.87142 R2 2.87760 0.00000 -0.00000 0.00000 -0.00000 2.87759 R3 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 R4 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06779 R5 2.29846 -0.00001 0.00000 -0.00002 -0.00002 2.29844 R6 2.83867 -0.00000 0.00000 -0.00001 -0.00001 2.83866 R7 2.64403 -0.00000 -0.00000 -0.00001 -0.00001 2.64402 R8 2.64224 0.00000 -0.00000 0.00001 0.00000 2.64225 R9 2.62055 0.00000 -0.00000 0.00000 0.00000 2.62055 R10 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R11 2.63313 -0.00000 0.00000 -0.00000 -0.00000 2.63313 R12 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R13 2.62805 0.00000 -0.00000 0.00000 0.00000 2.62806 R14 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R15 2.62750 -0.00000 0.00000 -0.00001 -0.00000 2.62749 R16 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R17 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R18 2.88396 0.00001 0.00000 0.00001 0.00002 2.88398 R19 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 R20 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R21 2.88249 -0.00000 0.00000 -0.00001 -0.00001 2.88248 R22 2.72453 -0.00000 -0.00002 0.00001 -0.00001 2.72452 R23 2.70002 0.00000 0.00001 0.00000 0.00001 2.70002 R24 2.06140 0.00000 0.00000 0.00000 0.00000 2.06141 R25 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R26 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R27 2.69613 0.00000 -0.00000 0.00000 0.00000 2.69614 R28 2.88111 -0.00000 0.00000 -0.00001 -0.00001 2.88110 R29 2.07068 0.00000 -0.00000 0.00000 0.00000 2.07068 R30 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R31 2.68955 0.00000 -0.00000 0.00000 -0.00000 2.68955 R32 2.05901 0.00000 0.00000 -0.00000 0.00000 2.05901 R33 2.07131 0.00000 -0.00000 0.00000 0.00000 2.07132 A1 1.97354 0.00000 -0.00000 -0.00000 -0.00000 1.97354 A2 1.89216 -0.00000 -0.00001 0.00001 -0.00000 1.89216 A3 1.89477 -0.00000 0.00002 -0.00003 -0.00002 1.89475 A4 1.92188 0.00000 0.00000 0.00001 0.00001 1.92189 A5 1.92509 0.00000 -0.00000 -0.00001 -0.00001 1.92509 A6 1.85205 0.00000 -0.00001 0.00002 0.00001 1.85206 A7 2.11468 -0.00000 0.00001 -0.00001 -0.00000 2.11468 A8 2.07053 0.00000 -0.00001 0.00001 0.00001 2.07054 A9 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A10 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 A11 2.14324 -0.00000 0.00000 -0.00000 -0.00000 2.14324 A12 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A13 2.10453 -0.00000 0.00000 -0.00000 -0.00000 2.10453 A14 2.06443 0.00000 -0.00000 0.00000 0.00000 2.06443 A15 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A16 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A17 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A18 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A19 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09266 A20 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A21 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A22 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A23 2.09608 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A24 2.09202 0.00000 -0.00000 0.00001 0.00000 2.09202 A25 2.10307 -0.00000 -0.00000 -0.00000 -0.00000 2.10307 A26 2.10111 -0.00000 0.00000 -0.00000 -0.00000 2.10111 A27 2.07900 0.00000 -0.00000 0.00000 0.00000 2.07900 A28 1.98673 0.00000 -0.00001 0.00002 0.00001 1.98674 A29 1.92056 -0.00000 0.00000 -0.00000 -0.00000 1.92056 A30 1.91797 -0.00000 0.00001 -0.00001 -0.00001 1.91797 A31 1.88979 -0.00000 0.00001 -0.00000 0.00001 1.88980 A32 1.88868 -0.00000 -0.00001 0.00001 -0.00000 1.88868 A33 1.85514 0.00000 -0.00000 -0.00001 -0.00001 1.85513 A34 1.95154 -0.00000 -0.00000 0.00001 0.00001 1.95154 A35 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 A36 1.90132 0.00000 -0.00002 0.00004 0.00002 1.90134 A37 1.89670 -0.00000 0.00001 -0.00003 -0.00001 1.89669 A38 1.93678 -0.00000 -0.00001 -0.00001 -0.00001 1.93677 A39 1.84417 -0.00000 0.00001 -0.00003 -0.00002 1.84415 A40 1.92810 0.00000 -0.00001 0.00002 0.00001 1.92811 A41 1.92529 -0.00000 -0.00000 -0.00001 -0.00001 1.92528 A42 1.92034 -0.00000 0.00001 -0.00001 -0.00000 1.92034 A43 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A44 1.88920 -0.00000 -0.00000 -0.00000 -0.00000 1.88920 A45 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A46 1.90615 0.00000 -0.00000 0.00001 0.00001 1.90616 A47 1.80733 0.00000 -0.00001 0.00000 -0.00000 1.80733 A48 1.92038 -0.00000 -0.00000 0.00001 0.00001 1.92038 A49 1.90354 0.00000 -0.00000 0.00001 0.00001 1.90355 A50 1.94657 -0.00000 0.00000 -0.00001 -0.00001 1.94656 A51 1.97949 -0.00000 0.00001 -0.00001 -0.00000 1.97949 A52 1.90404 0.00000 0.00000 -0.00000 -0.00000 1.90404 A53 1.78982 -0.00000 0.00000 -0.00002 -0.00002 1.78980 A54 1.98838 0.00000 -0.00000 0.00001 0.00000 1.98838 A55 1.94992 -0.00000 0.00000 -0.00001 -0.00001 1.94991 A56 1.88993 0.00000 -0.00000 0.00002 0.00002 1.88994 A57 1.93795 0.00000 0.00000 0.00001 0.00001 1.93796 A58 1.90477 -0.00000 -0.00000 -0.00000 -0.00000 1.90477 A59 1.86906 0.00000 -0.00001 0.00002 0.00001 1.86907 D1 -0.00428 -0.00000 -0.00008 0.00000 -0.00008 -0.00435 D2 3.13734 -0.00000 -0.00007 -0.00001 -0.00008 3.13726 D3 2.13200 0.00000 -0.00008 0.00002 -0.00006 2.13194 D4 -1.00957 0.00000 -0.00008 0.00001 -0.00007 -1.00963 D5 -2.14653 0.00000 -0.00009 0.00003 -0.00005 -2.14658 D6 0.99509 0.00000 -0.00008 0.00002 -0.00006 0.99503 D7 3.13056 0.00000 0.00023 0.00003 0.00027 3.13082 D8 -1.02787 0.00000 0.00024 0.00004 0.00028 -1.02759 D9 1.00916 0.00000 0.00024 0.00002 0.00026 1.00943 D10 1.01095 0.00000 0.00025 0.00001 0.00026 1.01121 D11 3.13571 0.00000 0.00025 0.00002 0.00027 3.13598 D12 -1.11044 0.00000 0.00025 0.00000 0.00026 -1.11019 D13 -1.02733 -0.00000 0.00025 -0.00002 0.00024 -1.02709 D14 1.09743 0.00000 0.00026 -0.00001 0.00025 1.09768 D15 3.13446 -0.00000 0.00026 -0.00003 0.00024 3.13470 D16 3.14044 -0.00000 0.00005 -0.00003 0.00002 3.14046 D17 -0.00096 0.00000 0.00005 -0.00000 0.00005 -0.00092 D18 -0.00113 -0.00000 0.00006 -0.00004 0.00002 -0.00111 D19 3.14065 0.00000 0.00005 -0.00001 0.00004 3.14069 D20 -3.14134 -0.00000 -0.00000 -0.00000 -0.00001 -3.14135 D21 0.00016 0.00000 -0.00001 0.00001 0.00001 0.00017 D22 0.00007 -0.00000 0.00000 -0.00003 -0.00003 0.00003 D23 3.14157 -0.00000 -0.00000 -0.00002 -0.00002 3.14156 D24 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D25 -0.00043 -0.00000 0.00000 -0.00002 -0.00001 -0.00044 D26 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 D27 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D28 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00006 D29 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D30 -3.14158 -0.00000 0.00001 -0.00000 0.00000 -3.14158 D31 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D32 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00002 D33 -3.14154 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D34 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D35 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D36 0.00006 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 D37 -3.14151 -0.00000 -0.00000 -0.00001 -0.00001 -3.14153 D38 -3.14158 0.00000 -0.00000 0.00001 0.00000 -3.14157 D39 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00004 D40 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 D41 -3.14142 0.00000 -0.00000 0.00001 0.00001 -3.14142 D42 3.14150 -0.00000 0.00001 -0.00001 -0.00000 3.14150 D43 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D44 -3.09784 0.00000 0.00002 0.00001 0.00003 -3.09781 D45 -0.98139 0.00000 0.00003 -0.00001 0.00003 -0.98136 D46 1.03832 -0.00000 0.00004 -0.00001 0.00002 1.03834 D47 1.04363 0.00000 0.00001 0.00000 0.00002 1.04365 D48 -3.12310 -0.00000 0.00003 -0.00002 0.00002 -3.12308 D49 -1.10339 -0.00000 0.00004 -0.00002 0.00002 -1.10338 D50 -0.96026 0.00000 0.00002 0.00001 0.00003 -0.96023 D51 1.15619 0.00000 0.00003 -0.00001 0.00002 1.15622 D52 -3.10729 -0.00000 0.00004 -0.00001 0.00002 -3.10726 D53 -3.08637 -0.00000 0.00001 -0.00001 -0.00000 -3.08637 D54 -0.98600 -0.00000 0.00000 -0.00000 0.00000 -0.98600 D55 1.11193 -0.00000 0.00001 -0.00001 -0.00000 1.11192 D56 1.06092 -0.00000 -0.00000 -0.00001 -0.00002 1.06090 D57 -3.12190 -0.00000 -0.00001 -0.00001 -0.00002 -3.12192 D58 -1.02397 -0.00000 -0.00000 -0.00002 -0.00002 -1.02399 D59 -0.95960 0.00000 -0.00002 0.00004 0.00002 -0.95958 D60 1.14076 0.00000 -0.00002 0.00005 0.00002 1.14079 D61 -3.04449 0.00000 -0.00002 0.00004 0.00002 -3.04447 D62 2.14735 0.00000 -0.00003 0.00004 0.00001 2.14735 D63 -1.98725 0.00000 -0.00002 0.00004 0.00002 -1.98723 D64 0.09229 -0.00000 -0.00002 0.00000 -0.00002 0.09227 D65 -2.52562 -0.00000 0.00001 -0.00004 -0.00003 -2.52565 D66 1.60173 -0.00000 0.00002 -0.00007 -0.00004 1.60168 D67 -0.45108 0.00000 0.00001 -0.00002 -0.00001 -0.45109 D68 0.27058 0.00000 0.00003 0.00001 0.00003 0.27061 D69 -1.81194 0.00000 0.00003 0.00001 0.00004 -1.81191 D70 2.38335 0.00000 0.00003 0.00000 0.00003 2.38338 D71 -0.53135 0.00000 -0.00002 -0.00001 -0.00003 -0.53139 D72 -2.56936 -0.00000 -0.00002 -0.00002 -0.00004 -2.56940 D73 1.54528 0.00000 -0.00002 -0.00002 -0.00004 1.54524 D74 1.53309 0.00000 -0.00003 0.00000 -0.00003 1.53306 D75 -0.50492 0.00000 -0.00002 -0.00001 -0.00004 -0.50495 D76 -2.67347 0.00000 -0.00002 -0.00001 -0.00003 -2.67350 D77 -2.59206 0.00000 -0.00002 -0.00002 -0.00004 -2.59210 D78 1.65312 -0.00000 -0.00002 -0.00003 -0.00005 1.65307 D79 -0.51543 -0.00000 -0.00002 -0.00003 -0.00004 -0.51547 D80 0.60662 -0.00000 0.00001 0.00002 0.00003 0.60665 D81 2.71391 -0.00000 0.00000 0.00003 0.00003 2.71394 D82 -1.47838 0.00000 0.00000 0.00004 0.00004 -1.47834 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.586803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2163 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5022 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3982 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3867 -DE/DX = 0.0 ! ! R10 R(5,14) 1.0824 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3934 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3907 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3904 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.5261 -DE/DX = 0.0 ! ! R19 R(15,29) 1.0918 -DE/DX = 0.0 ! ! R20 R(15,30) 1.0915 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5253 -DE/DX = 0.0 ! ! R22 R(16,21) 1.4418 -DE/DX = 0.0 ! ! R23 R(16,24) 1.4288 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0908 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0912 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0909 -DE/DX = 0.0 ! ! R27 R(21,22) 1.4267 -DE/DX = 0.0 ! ! R28 R(22,23) 1.5246 -DE/DX = 0.0 ! ! R29 R(22,27) 1.0958 -DE/DX = 0.0 ! ! R30 R(22,28) 1.0914 -DE/DX = 0.0 ! ! R31 R(23,24) 1.4232 -DE/DX = 0.0 ! ! R32 R(23,25) 1.0896 -DE/DX = 0.0 ! ! R33 R(23,26) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.0757 -DE/DX = 0.0 ! ! A2 A(2,1,31) 108.4129 -DE/DX = 0.0 ! ! A3 A(2,1,32) 108.5621 -DE/DX = 0.0 ! ! A4 A(15,1,31) 110.1153 -DE/DX = 0.0 ! ! A5 A(15,1,32) 110.2997 -DE/DX = 0.0 ! ! A6 A(31,1,32) 106.1144 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1623 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.6327 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.205 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.2643 -DE/DX = 0.0 ! ! A11 A(2,4,9) 122.7985 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.9372 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5807 -DE/DX = 0.0 ! ! A14 A(4,5,14) 118.283 -DE/DX = 0.0 ! ! A15 A(6,5,14) 121.1363 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0446 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.9394 -DE/DX = 0.0 ! ! A18 A(7,6,13) 120.016 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.9003 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.0821 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.0176 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.0399 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.0963 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8639 -DE/DX = 0.0 ! ! A25 A(4,9,8) 120.4973 -DE/DX = 0.0 ! ! A26 A(4,9,10) 120.385 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.1177 -DE/DX = 0.0 ! ! A28 A(1,15,16) 113.8315 -DE/DX = 0.0 ! ! A29 A(1,15,29) 110.0399 -DE/DX = 0.0 ! ! A30 A(1,15,30) 109.8918 -DE/DX = 0.0 ! ! A31 A(16,15,29) 108.2771 -DE/DX = 0.0 ! ! A32 A(16,15,30) 108.2136 -DE/DX = 0.0 ! ! A33 A(29,15,30) 106.2914 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.8148 -DE/DX = 0.0 ! ! A35 A(15,16,21) 110.6102 -DE/DX = 0.0 ! ! A36 A(15,16,24) 108.9377 -DE/DX = 0.0 ! ! A37 A(17,16,21) 108.673 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.9694 -DE/DX = 0.0 ! ! A39 A(21,16,24) 105.6631 -DE/DX = 0.0 ! ! A40 A(16,17,18) 110.4721 -DE/DX = 0.0 ! ! A41 A(16,17,19) 110.3109 -DE/DX = 0.0 ! ! A42 A(16,17,20) 110.0273 -DE/DX = 0.0 ! ! A43 A(18,17,19) 108.8097 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.2432 -DE/DX = 0.0 ! ! A45 A(19,17,20) 108.9279 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.2146 -DE/DX = 0.0 ! ! A47 A(21,22,23) 103.5525 -DE/DX = 0.0 ! ! A48 A(21,22,27) 110.0295 -DE/DX = 0.0 ! ! A49 A(21,22,28) 109.065 -DE/DX = 0.0 ! ! A50 A(23,22,27) 111.5302 -DE/DX = 0.0 ! ! A51 A(23,22,28) 113.4166 -DE/DX = 0.0 ! ! A52 A(27,22,28) 109.0934 -DE/DX = 0.0 ! ! A53 A(22,23,24) 102.549 -DE/DX = 0.0 ! ! A54 A(22,23,25) 113.9257 -DE/DX = 0.0 ! ! A55 A(22,23,26) 111.7219 -DE/DX = 0.0 ! ! A56 A(24,23,25) 108.2848 -DE/DX = 0.0 ! ! A57 A(24,23,26) 111.0366 -DE/DX = 0.0 ! ! A58 A(25,23,26) 109.1356 -DE/DX = 0.0 ! ! A59 A(16,24,23) 107.0894 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -0.245 -DE/DX = 0.0 ! ! D2 D(15,1,2,4) 179.7563 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 122.1546 -DE/DX = 0.0 ! ! D4 D(31,1,2,4) -57.8441 -DE/DX = 0.0 ! ! D5 D(32,1,2,3) -122.9871 -DE/DX = 0.0 ! ! D6 D(32,1,2,4) 57.0142 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 179.3678 -DE/DX = 0.0 ! ! D8 D(2,1,15,29) -58.8928 -DE/DX = 0.0 ! ! D9 D(2,1,15,30) 57.8208 -DE/DX = 0.0 ! ! D10 D(31,1,15,16) 57.9232 -DE/DX = 0.0 ! ! D11 D(31,1,15,29) 179.6627 -DE/DX = 0.0 ! ! D12 D(31,1,15,30) -63.6238 -DE/DX = 0.0 ! ! D13 D(32,1,15,16) -58.8614 -DE/DX = 0.0 ! ! D14 D(32,1,15,29) 62.8781 -DE/DX = 0.0 ! ! D15 D(32,1,15,30) 179.5916 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 179.934 -DE/DX = 0.0 ! ! D17 D(1,2,4,9) -0.055 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) -0.0647 -DE/DX = 0.0 ! ! D19 D(3,2,4,9) 179.9463 -DE/DX = 0.0 ! ! D20 D(2,4,5,6) -179.9857 -DE/DX = 0.0 ! ! D21 D(2,4,5,14) 0.0093 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) 0.0037 -DE/DX = 0.0 ! ! D23 D(9,4,5,14) 179.9988 -DE/DX = 0.0 ! ! D24 D(2,4,9,8) 179.9895 -DE/DX = 0.0 ! ! D25 D(2,4,9,10) -0.0244 -DE/DX = 0.0 ! ! D26 D(5,4,9,8) 0.0006 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.9866 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -0.0045 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 179.9952 -DE/DX = 0.0 ! ! D30 D(14,5,6,7) -179.9994 -DE/DX = 0.0 ! ! D31 D(14,5,6,13) 0.0003 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 0.001 -DE/DX = 0.0 ! ! D33 D(5,6,7,12) -179.9967 -DE/DX = 0.0 ! ! D34 D(13,6,7,8) -179.9988 -DE/DX = 0.0 ! ! D35 D(13,6,7,12) 0.0035 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 0.0033 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) -179.9955 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) -179.999 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) 0.0022 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) -0.0041 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -179.9903 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 179.9948 -DE/DX = 0.0 ! ! D43 D(11,8,9,10) 0.0086 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.493 -DE/DX = 0.0 ! ! D45 D(1,15,16,21) -56.2294 -DE/DX = 0.0 ! ! D46 D(1,15,16,24) 59.4913 -DE/DX = 0.0 ! ! D47 D(29,15,16,17) 59.7958 -DE/DX = 0.0 ! ! D48 D(29,15,16,21) -178.9405 -DE/DX = 0.0 ! ! D49 D(29,15,16,24) -63.2198 -DE/DX = 0.0 ! ! D50 D(30,15,16,17) -55.0189 -DE/DX = 0.0 ! ! D51 D(30,15,16,21) 66.2448 -DE/DX = 0.0 ! ! D52 D(30,15,16,24) -178.0345 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) -176.8358 -DE/DX = 0.0 ! ! D54 D(15,16,17,19) -56.4939 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) 63.7088 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 60.7863 -DE/DX = 0.0 ! ! D57 D(21,16,17,19) -178.8718 -DE/DX = 0.0 ! ! D58 D(21,16,17,20) -58.6691 -DE/DX = 0.0 ! ! D59 D(24,16,17,18) -54.9809 -DE/DX = 0.0 ! ! D60 D(24,16,17,19) 65.361 -DE/DX = 0.0 ! ! D61 D(24,16,17,20) -174.4363 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 123.0338 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) -113.8611 -DE/DX = 0.0 ! ! D64 D(24,16,21,22) 5.2878 -DE/DX = 0.0 ! ! D65 D(15,16,24,23) -144.7074 -DE/DX = 0.0 ! ! D66 D(17,16,24,23) 91.7722 -DE/DX = 0.0 ! ! D67 D(21,16,24,23) -25.8448 -DE/DX = 0.0 ! ! D68 D(16,21,22,23) 15.5029 -DE/DX = 0.0 ! ! D69 D(16,21,22,27) -103.8166 -DE/DX = 0.0 ! ! D70 D(16,21,22,28) 136.5557 -DE/DX = 0.0 ! ! D71 D(21,22,23,24) -30.4444 -DE/DX = 0.0 ! ! D72 D(21,22,23,25) -147.2133 -DE/DX = 0.0 ! ! D73 D(21,22,23,26) 88.5378 -DE/DX = 0.0 ! ! D74 D(27,22,23,24) 87.8394 -DE/DX = 0.0 ! ! D75 D(27,22,23,25) -28.9295 -DE/DX = 0.0 ! ! D76 D(27,22,23,26) -153.1784 -DE/DX = 0.0 ! ! D77 D(28,22,23,24) -148.5142 -DE/DX = 0.0 ! ! D78 D(28,22,23,25) 94.7169 -DE/DX = 0.0 ! ! D79 D(28,22,23,26) -29.532 -DE/DX = 0.0 ! ! D80 D(22,23,24,16) 34.7569 -DE/DX = 0.0 ! ! D81 D(25,23,24,16) 155.4954 -DE/DX = 0.0 ! ! D82 D(26,23,24,16) -84.705 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155078 0.155108 0.033678 2 6 0 0.145700 0.283931 1.547666 3 8 0 0.918970 -0.352086 2.238249 4 6 0 -0.843256 1.218233 2.184481 5 6 0 -0.846117 1.329838 3.579179 6 6 0 -1.738823 2.177754 4.217257 7 6 0 -2.643846 2.928468 3.469656 8 6 0 -2.650477 2.826058 2.082741 9 6 0 -1.755323 1.975726 1.443303 10 1 0 -1.773374 1.907732 0.363487 11 1 0 -3.352778 3.408377 1.498310 12 1 0 -3.341709 3.591327 3.967668 13 1 0 -1.732037 2.256077 5.297939 14 1 0 -0.135664 0.738662 4.142430 15 6 0 1.208801 -0.818940 -0.475923 16 6 0 1.223135 -0.973110 -1.994174 17 6 0 2.252030 -2.002964 -2.449654 18 1 0 2.283183 -2.055225 -3.538804 19 1 0 3.243963 -1.735693 -2.081726 20 1 0 1.987042 -2.989952 -2.067819 21 8 0 -0.075386 -1.373669 -2.475902 22 6 0 -0.534944 -0.421656 -3.434048 23 6 0 0.723683 0.360497 -3.792579 24 8 0 1.478295 0.301463 -2.587294 25 1 0 0.540356 1.407940 -4.030162 26 1 0 1.268797 -0.105830 -4.621318 27 1 0 -1.296280 0.225654 -2.984562 28 1 0 -0.972390 -0.951803 -4.281830 29 1 0 2.201710 -0.497632 -0.154985 30 1 0 1.048232 -1.804214 -0.034450 31 1 0 -0.840560 -0.162668 -0.292528 32 1 0 0.314244 1.147323 -0.399357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519488 0.000000 3 O 2.387658 1.216293 0.000000 4 C 2.598627 1.502161 2.360981 0.000000 5 C 3.866905 2.490916 2.782533 1.399159 0.000000 6 C 5.017997 3.776864 4.168984 2.419689 1.386734 7 C 5.227949 4.297579 4.997205 2.796194 2.408204 8 C 4.382211 3.816716 4.781813 2.421053 2.780956 9 C 2.991876 2.546948 3.633522 1.398215 2.409521 10 H 2.626669 2.778823 3.983745 2.157904 3.396239 11 H 5.003394 4.690836 5.739026 3.400773 3.864413 12 H 6.285809 5.381198 6.057621 3.879896 3.390167 13 H 5.973920 4.634630 4.815813 3.400098 2.144040 14 H 4.160157 2.649291 2.434725 2.136408 1.082351 15 C 1.522758 2.537995 2.769238 3.929218 5.028298 16 C 2.554566 3.909687 4.288542 5.151031 6.375550 17 C 3.901464 5.064098 5.145764 6.436779 7.553338 18 H 4.709250 5.992718 6.175444 7.296996 8.480380 19 H 4.194195 5.181757 5.097268 6.605419 7.627062 20 H 4.202831 5.213501 5.161525 6.618268 7.653494 21 O 2.947586 4.357250 4.924997 5.387649 6.675851 22 C 3.582444 5.077264 5.856078 5.861072 7.235323 23 C 3.873725 5.371979 6.075920 6.238290 7.599126 24 O 2.939696 4.344423 4.901615 5.385156 6.669770 25 H 4.269991 5.703624 6.521811 6.369628 7.735016 26 H 4.793479 6.282486 6.872894 7.247952 8.589653 27 H 3.349804 4.756448 5.702532 5.282940 6.671174 28 H 4.595655 6.063018 6.815301 6.821943 8.186408 29 H 2.156471 2.781554 2.719223 4.205843 5.154889 30 H 2.154369 2.770922 2.700101 4.199592 5.144818 31 H 1.094845 2.135058 3.088147 2.835924 4.149423 32 H 1.094232 2.136528 3.093684 2.832147 4.148312 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409889 1.390706 0.000000 9 C 2.781349 2.409003 1.390413 0.000000 10 H 3.863373 3.383476 2.137397 1.082106 0.000000 11 H 3.392927 2.149209 1.083458 2.146480 2.456476 12 H 2.151679 1.083702 2.148578 3.391048 4.276013 13 H 1.083538 2.150843 3.392036 3.864887 4.946905 14 H 2.155622 3.396889 3.863137 3.382145 4.281265 15 C 6.300364 6.667349 5.892944 4.503288 4.127070 16 C 7.568554 7.747858 6.786736 5.420617 4.778795 17 C 8.823436 9.128355 8.239942 6.858860 6.277833 18 H 9.708302 9.911172 8.931388 7.574925 6.883934 19 H 8.934227 9.340157 8.537961 7.154950 6.665379 20 H 8.949271 9.334691 8.518199 7.140815 6.636210 21 O 7.757449 7.775284 6.711932 5.422251 4.659709 22 C 8.169989 7.958136 6.742261 5.570037 4.623962 23 C 8.574604 8.406830 7.209947 6.014059 5.089412 24 O 7.757076 7.783305 6.725293 5.431864 4.675527 25 H 8.591111 8.288451 7.039891 5.962495 4.990721 26 H 9.611500 9.485758 8.300667 7.089274 6.177177 27 H 7.474806 7.125873 5.854358 4.783248 3.777093 28 H 9.089335 8.828125 7.589201 6.477697 5.513391 29 H 6.465446 6.953819 6.292699 4.932559 4.675028 30 H 6.457612 6.950430 6.293041 4.932709 4.679568 31 H 5.159710 5.192397 4.224947 2.902176 2.363694 32 H 5.156549 5.185753 4.215274 2.892188 2.349107 11 12 13 14 15 11 H 0.000000 12 H 2.476151 0.000000 13 H 4.288563 2.478620 0.000000 14 H 4.946571 4.294993 2.487198 0.000000 15 C 6.525013 7.739708 7.172289 5.055975 0.000000 16 C 7.234214 8.787232 8.505034 6.514170 1.526127 17 C 8.734008 10.186660 9.697289 7.528159 2.527026 18 H 9.326710 10.948519 10.620609 8.523965 3.473319 19 H 9.099181 10.408813 9.754704 7.502295 2.749714 20 H 9.064743 10.398843 9.777871 7.548221 2.802337 21 O 7.028771 8.765823 8.737972 6.947510 2.440651 22 C 6.851094 8.875098 9.211453 7.675205 3.456730 23 C 7.341704 9.337404 9.605275 7.990360 3.553396 24 O 7.048711 8.776284 8.735195 6.934348 2.405372 25 H 7.051400 9.154392 9.638287 8.227770 4.247167 26 H 8.435547 10.425757 10.628982 8.915658 4.206712 27 H 5.869842 7.990309 8.538871 7.239076 3.695927 28 H 7.621511 9.711226 10.131117 8.632840 4.388641 29 H 6.988750 8.027786 7.265787 5.045743 1.091837 30 H 6.992091 8.024985 7.256048 5.031317 1.091534 31 H 4.719184 6.204634 6.156165 4.580188 2.159677 32 H 4.707500 6.197585 6.154330 4.582275 2.161546 16 17 18 19 20 16 C 0.000000 17 C 1.525348 0.000000 18 H 2.163459 1.090848 0.000000 19 H 2.161699 1.091208 1.774338 0.000000 20 H 2.157923 1.090946 1.767826 1.775727 0.000000 21 O 1.441758 2.411134 2.675280 3.362218 2.651888 22 C 2.338414 3.352132 3.259043 4.223222 3.850083 23 C 2.293953 3.118532 2.886547 3.697681 3.974467 24 O 1.428787 2.434747 2.665932 2.742843 3.370770 25 H 3.206373 4.130629 3.907990 4.581301 5.028433 26 H 2.766973 3.046635 2.449685 3.606558 3.918468 27 H 2.960634 4.224142 4.280438 5.027505 4.686230 28 H 3.170828 3.854697 3.516871 4.820018 4.220679 29 H 2.136891 2.744825 3.725985 2.516231 3.149075 30 H 2.135847 2.705890 3.724058 3.002876 2.534153 31 H 2.794862 4.195712 4.886497 4.728527 4.374989 32 H 2.804596 4.228834 4.897873 4.441329 4.764354 21 22 23 24 25 21 O 0.000000 22 C 1.426732 0.000000 23 C 2.319371 1.524615 0.000000 24 O 2.287443 2.300657 1.423249 0.000000 25 H 3.245336 2.204324 1.089582 2.045944 0.000000 26 H 2.831440 2.182393 1.096092 2.084953 1.780896 27 H 2.075368 1.095756 2.179754 2.803896 2.421635 28 H 2.060087 1.091398 2.199583 3.232334 2.814272 29 H 3.367382 4.271686 4.019085 2.660453 4.626910 30 H 2.721869 3.996895 4.349119 3.337040 5.151852 31 H 2.611349 3.166958 3.869228 3.295217 4.282949 32 H 3.289263 3.520251 3.507235 2.618694 3.647163 26 27 28 29 30 26 H 0.000000 27 H 3.060796 0.000000 28 H 2.419472 1.781633 0.000000 29 H 4.579515 4.556927 5.226091 0.000000 30 H 4.896173 4.280217 4.780141 1.747054 0.000000 31 H 4.815708 2.757811 4.068740 3.063744 2.515713 32 H 4.506275 3.182224 4.597320 2.515576 3.063244 31 32 31 H 0.000000 32 H 1.749588 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221810 -0.292242 -0.000197 2 6 0 -1.092213 -1.055242 0.004391 3 8 0 -1.113869 -2.271340 0.006366 4 6 0 -2.376761 -0.276513 0.006439 5 6 0 -3.582185 -0.986857 0.009245 6 6 0 -4.796116 -0.316485 0.010923 7 6 0 -4.823735 1.076635 0.009916 8 6 0 -3.632120 1.793649 0.007204 9 6 0 -2.415147 1.121174 0.005432 10 1 0 -1.497053 1.693932 0.003488 11 1 0 -3.649890 2.876961 0.006486 12 1 0 -5.772052 1.601137 0.011280 13 1 0 -5.723406 -0.877005 0.013015 14 1 0 -3.540118 -2.068391 0.009981 15 6 0 1.441419 -1.204015 0.004092 16 6 0 2.771118 -0.455306 -0.015832 17 6 0 3.958805 -1.410743 -0.072651 18 1 0 4.897097 -0.856030 -0.029627 19 1 0 3.923932 -2.108644 0.765472 20 1 0 3.938950 -1.976433 -1.005263 21 8 0 2.837311 0.431416 -1.150736 22 6 0 3.073535 1.762168 -0.693720 23 6 0 3.536344 1.568615 0.746001 24 8 0 2.846648 0.386386 1.136245 25 1 0 3.240619 2.374268 1.417313 26 1 0 4.621805 1.429494 0.807955 27 1 0 2.147586 2.345974 -0.743426 28 1 0 3.825269 2.230061 -1.331780 29 1 0 1.424146 -1.847835 0.885742 30 1 0 1.411191 -1.868777 -0.861139 31 1 0 0.240992 0.358119 -0.880736 32 1 0 0.241685 0.372440 0.868794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272278 0.2365324 0.2088107 ********************************************************************** 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) (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 -- -19.13904 -19.13313 -19.11146 -10.27920 -10.26195 Alpha occ. eigenvalues -- -10.23003 -10.22852 -10.19065 -10.18989 -10.18926 Alpha occ. eigenvalues -- -10.18654 -10.18464 -10.18320 -10.17696 -10.16846 Alpha occ. eigenvalues -- -10.16183 -1.09509 -1.04632 -1.00073 -0.87298 Alpha occ. eigenvalues -- -0.81877 -0.78257 -0.76284 -0.75706 -0.72020 Alpha occ. eigenvalues -- -0.67553 -0.64294 -0.63030 -0.61529 -0.58003 Alpha occ. eigenvalues -- -0.55508 -0.52905 -0.51618 -0.50362 -0.48619 Alpha occ. eigenvalues -- -0.47650 -0.46701 -0.46100 -0.45430 -0.44180 Alpha occ. eigenvalues -- -0.43630 -0.42867 -0.42683 -0.41219 -0.39749 Alpha occ. eigenvalues -- -0.39586 -0.37658 -0.37264 -0.36907 -0.36143 Alpha occ. eigenvalues -- -0.35555 -0.35182 -0.34807 -0.34476 -0.28185 Alpha occ. eigenvalues -- -0.27083 -0.26765 -0.26608 -0.25775 Alpha virt. eigenvalues -- -0.06601 -0.02497 -0.00621 0.00420 0.01234 Alpha virt. eigenvalues -- 0.01545 0.02395 0.02554 0.02814 0.03987 Alpha virt. eigenvalues -- 0.04108 0.04215 0.04578 0.05200 0.05291 Alpha virt. eigenvalues -- 0.06447 0.06578 0.06718 0.07506 0.08048 Alpha virt. eigenvalues -- 0.08384 0.08697 0.09131 0.09750 0.10017 Alpha virt. eigenvalues -- 0.10409 0.11786 0.12394 0.12899 0.12994 Alpha virt. eigenvalues -- 0.13411 0.13449 0.14050 0.14138 0.14862 Alpha virt. eigenvalues -- 0.15183 0.15309 0.15516 0.16009 0.16702 Alpha virt. eigenvalues -- 0.16915 0.17193 0.17469 0.17834 0.17987 Alpha virt. eigenvalues -- 0.18088 0.18892 0.19221 0.19497 0.19765 Alpha virt. eigenvalues -- 0.20107 0.20492 0.20729 0.20856 0.21480 Alpha virt. eigenvalues -- 0.21820 0.22427 0.22711 0.23153 0.23663 Alpha virt. eigenvalues -- 0.23917 0.24220 0.24632 0.24860 0.25339 Alpha virt. eigenvalues -- 0.26578 0.26940 0.27039 0.27418 0.27639 Alpha virt. eigenvalues -- 0.28089 0.28704 0.29429 0.29802 0.30085 Alpha virt. eigenvalues -- 0.30330 0.30900 0.31680 0.31989 0.32833 Alpha virt. eigenvalues -- 0.33599 0.33880 0.34090 0.34392 0.34737 Alpha virt. eigenvalues -- 0.35590 0.35960 0.36397 0.36883 0.37584 Alpha virt. eigenvalues -- 0.38345 0.38913 0.40156 0.41763 0.42832 Alpha virt. eigenvalues -- 0.44130 0.44504 0.46106 0.46884 0.47056 Alpha virt. eigenvalues -- 0.47526 0.47916 0.48769 0.50059 0.50318 Alpha virt. eigenvalues -- 0.50951 0.51181 0.51988 0.52315 0.52803 Alpha virt. eigenvalues -- 0.53559 0.54348 0.54679 0.54907 0.55593 Alpha virt. eigenvalues -- 0.56914 0.57253 0.58004 0.59109 0.59616 Alpha virt. eigenvalues -- 0.60251 0.60732 0.60875 0.61836 0.62067 Alpha virt. eigenvalues -- 0.62603 0.62875 0.63454 0.63921 0.64454 Alpha virt. eigenvalues -- 0.65189 0.65402 0.65860 0.66886 0.66996 Alpha virt. eigenvalues -- 0.67564 0.67945 0.69195 0.69523 0.69945 Alpha virt. eigenvalues -- 0.70874 0.71738 0.72733 0.73027 0.73400 Alpha virt. eigenvalues -- 0.73781 0.74423 0.75669 0.76021 0.76483 Alpha virt. eigenvalues -- 0.77823 0.78097 0.78344 0.79222 0.80419 Alpha virt. eigenvalues -- 0.80682 0.81705 0.82423 0.83320 0.84054 Alpha virt. eigenvalues -- 0.84378 0.85193 0.85980 0.86853 0.87681 Alpha virt. eigenvalues -- 0.90588 0.91270 0.92468 0.92937 0.94792 Alpha virt. eigenvalues -- 0.96544 0.97304 0.98057 0.99120 0.99586 Alpha virt. eigenvalues -- 1.01715 1.02047 1.03096 1.03992 1.05333 Alpha virt. eigenvalues -- 1.06546 1.07503 1.08088 1.09728 1.10644 Alpha virt. eigenvalues -- 1.11287 1.12878 1.13284 1.13642 1.14893 Alpha virt. eigenvalues -- 1.15642 1.17347 1.17803 1.18745 1.18860 Alpha virt. eigenvalues -- 1.20440 1.21753 1.22520 1.23176 1.23614 Alpha virt. eigenvalues -- 1.24104 1.24882 1.25905 1.26977 1.27801 Alpha virt. eigenvalues -- 1.29191 1.29572 1.30481 1.30595 1.30959 Alpha virt. eigenvalues -- 1.32174 1.32491 1.33248 1.34119 1.34419 Alpha virt. eigenvalues -- 1.35115 1.36951 1.37906 1.38913 1.39454 Alpha virt. eigenvalues -- 1.40952 1.42244 1.44992 1.46390 1.47364 Alpha virt. eigenvalues -- 1.47922 1.48451 1.50114 1.50829 1.52589 Alpha virt. eigenvalues -- 1.53805 1.56166 1.56488 1.57582 1.59703 Alpha virt. eigenvalues -- 1.61040 1.62432 1.63137 1.63633 1.64502 Alpha virt. eigenvalues -- 1.65017 1.68950 1.71655 1.71826 1.74122 Alpha virt. eigenvalues -- 1.75218 1.77003 1.77857 1.80160 1.81000 Alpha virt. eigenvalues -- 1.81547 1.82904 1.83675 1.85549 1.86689 Alpha virt. eigenvalues -- 1.87573 1.89034 1.90628 1.95214 1.97227 Alpha virt. eigenvalues -- 1.97922 1.98791 2.00762 2.02391 2.04451 Alpha virt. eigenvalues -- 2.08318 2.10904 2.12335 2.15802 2.16768 Alpha virt. eigenvalues -- 2.19593 2.21558 2.22079 2.22655 2.23025 Alpha virt. eigenvalues -- 2.24123 2.25522 2.26361 2.26878 2.28866 Alpha virt. eigenvalues -- 2.31037 2.31728 2.32650 2.33934 2.34808 Alpha virt. eigenvalues -- 2.35306 2.37679 2.38700 2.40281 2.41216 Alpha virt. eigenvalues -- 2.42588 2.45864 2.47258 2.48351 2.50385 Alpha virt. eigenvalues -- 2.51665 2.52769 2.56313 2.57594 2.61787 Alpha virt. eigenvalues -- 2.61979 2.63714 2.65337 2.66517 2.67443 Alpha virt. eigenvalues -- 2.68147 2.68571 2.72504 2.74121 2.75010 Alpha virt. eigenvalues -- 2.76268 2.76784 2.78381 2.79279 2.81042 Alpha virt. eigenvalues -- 2.82926 2.83198 2.84139 2.84267 2.87693 Alpha virt. eigenvalues -- 2.89489 2.89612 2.92786 2.94951 2.97253 Alpha virt. eigenvalues -- 2.97413 2.97712 3.01208 3.03310 3.06085 Alpha virt. eigenvalues -- 3.09007 3.11019 3.11183 3.12638 3.13001 Alpha virt. eigenvalues -- 3.13768 3.16472 3.19666 3.22259 3.25404 Alpha virt. eigenvalues -- 3.25662 3.27791 3.28501 3.28780 3.29589 Alpha virt. eigenvalues -- 3.30525 3.31032 3.31878 3.33132 3.34846 Alpha virt. eigenvalues -- 3.35592 3.36336 3.37631 3.39001 3.40279 Alpha virt. eigenvalues -- 3.41404 3.42353 3.44057 3.44249 3.46263 Alpha virt. eigenvalues -- 3.47627 3.48658 3.49543 3.50390 3.51180 Alpha virt. eigenvalues -- 3.52530 3.53114 3.54825 3.56399 3.56839 Alpha virt. eigenvalues -- 3.56890 3.57759 3.58686 3.59663 3.61205 Alpha virt. eigenvalues -- 3.62153 3.62878 3.62950 3.64322 3.64813 Alpha virt. eigenvalues -- 3.65225 3.66942 3.67361 3.69748 3.70770 Alpha virt. eigenvalues -- 3.71568 3.74391 3.75418 3.76450 3.77188 Alpha virt. eigenvalues -- 3.77520 3.78635 3.80643 3.82414 3.86749 Alpha virt. eigenvalues -- 3.87364 3.91375 3.92273 3.93380 3.94158 Alpha virt. eigenvalues -- 3.95128 3.97590 3.98744 4.03077 4.03577 Alpha virt. eigenvalues -- 4.07013 4.10361 4.11617 4.16639 4.18372 Alpha virt. eigenvalues -- 4.19608 4.22021 4.25121 4.25408 4.29346 Alpha virt. eigenvalues -- 4.30953 4.32274 4.38716 4.48844 4.50462 Alpha virt. eigenvalues -- 4.53435 4.58488 4.62270 4.68974 4.82867 Alpha virt. eigenvalues -- 4.93623 5.10509 5.18165 5.24362 5.29831 Alpha virt. eigenvalues -- 5.43814 5.45994 5.52459 5.54923 5.81721 Alpha virt. eigenvalues -- 6.06943 6.83501 6.91269 6.99007 7.06694 Alpha virt. eigenvalues -- 7.08610 7.11936 7.13211 7.15792 7.19424 Alpha virt. eigenvalues -- 7.24594 7.26438 7.31513 7.36637 7.52008 Alpha virt. eigenvalues -- 7.55290 23.67377 23.83627 23.91580 23.93826 Alpha virt. eigenvalues -- 23.99400 24.00183 24.01243 24.05472 24.10341 Alpha virt. eigenvalues -- 24.11752 24.13264 24.19368 24.22279 50.03134 Alpha virt. eigenvalues -- 50.06610 50.10659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.043848 -1.649377 0.037442 -2.955918 -1.004259 -0.752730 2 C -1.649377 9.300938 0.536222 0.359459 -0.791229 -0.625590 3 O 0.037442 0.536222 8.289479 -0.127753 0.073856 -0.024460 4 C -2.955918 0.359459 -0.127753 8.953924 1.683520 0.554202 5 C -1.004259 -0.791229 0.073856 1.683520 7.237967 -0.030504 6 C -0.752730 -0.625590 -0.024460 0.554202 -0.030504 6.713215 7 C -0.079967 -0.223212 -0.005757 -0.412448 0.218771 0.461884 8 C -0.309597 0.198947 -0.028227 0.131194 -0.893366 0.480528 9 C 0.309117 0.812931 -0.155993 -1.071465 -0.439437 -0.649994 10 H 0.008879 -0.006848 0.000386 -0.071760 0.003683 -0.000576 11 H 0.004524 0.003518 0.000019 0.026331 0.006439 0.009002 12 H 0.000349 0.000450 0.000007 0.003690 0.014792 -0.062556 13 H 0.000833 0.005344 0.000165 0.010744 -0.032275 0.407858 14 H 0.037656 0.039351 0.010630 -0.058545 0.418727 -0.136824 15 C 0.426016 -1.723679 -0.166144 -2.154407 -0.860561 -0.160437 16 C 0.178739 -0.511238 0.023005 0.076424 0.103436 0.005888 17 C -0.219711 0.270843 -0.002856 0.029082 0.017806 0.003640 18 H 0.003120 0.004400 -0.000015 0.000082 0.000025 0.000002 19 H -0.003161 0.001807 0.000008 -0.000397 0.000008 0.000008 20 H -0.001947 -0.009982 0.000040 -0.000680 -0.000172 -0.000012 21 O 0.115998 -0.025222 -0.000115 0.043649 0.002024 -0.000778 22 C 0.075254 0.017228 -0.000701 0.000422 -0.003105 -0.000530 23 C 0.232098 -0.057690 -0.000403 0.024372 0.000555 -0.000873 24 O -0.040320 0.104695 -0.000895 0.030528 0.002470 0.000558 25 H -0.005285 -0.004719 0.000003 -0.002330 -0.000201 -0.000017 26 H 0.004360 0.009744 -0.000005 0.000922 0.000099 0.000010 27 H -0.044556 0.001421 -0.000023 -0.015691 -0.001659 0.000099 28 H 0.009743 0.003464 -0.000000 0.001245 0.000102 0.000005 29 H -0.080382 0.068018 0.001784 0.017546 0.003416 0.000431 30 H -0.103213 0.064911 0.001666 0.007873 0.001081 0.000417 31 H 0.435640 -0.043544 -0.000990 0.032135 0.011423 -0.001330 32 H 0.397094 -0.023606 -0.001133 0.028201 0.012387 0.000254 7 8 9 10 11 12 1 C -0.079967 -0.309597 0.309117 0.008879 0.004524 0.000349 2 C -0.223212 0.198947 0.812931 -0.006848 0.003518 0.000450 3 O -0.005757 -0.028227 -0.155993 0.000386 0.000019 0.000007 4 C -0.412448 0.131194 -1.071465 -0.071760 0.026331 0.003690 5 C 0.218771 -0.893366 -0.439437 0.003683 0.006439 0.014792 6 C 0.461884 0.480528 -0.649994 -0.000576 0.009002 -0.062556 7 C 5.326363 0.178038 0.334799 0.018641 -0.065236 0.421832 8 C 0.178038 7.130914 -1.038822 -0.052888 0.379372 -0.047759 9 C 0.334799 -1.038822 8.084503 0.422127 -0.027033 0.005254 10 H 0.018641 -0.052888 0.422127 0.585231 -0.005910 -0.000424 11 H -0.065236 0.379372 -0.027033 -0.005910 0.588868 -0.005687 12 H 0.421832 -0.047759 0.005254 -0.000424 -0.005687 0.586281 13 H -0.067990 0.014566 -0.002511 0.000114 -0.000393 -0.005741 14 H 0.015555 -0.006946 0.021069 -0.000364 0.000099 -0.000333 15 C -0.043608 0.225173 0.239559 -0.001659 0.000135 0.000010 16 C 0.001905 -0.083896 -0.059410 0.000464 0.000098 0.000001 17 C -0.000270 -0.000651 0.003396 -0.000571 0.000001 0.000000 18 H 0.000000 0.000010 0.000151 0.000000 0.000000 -0.000000 19 H -0.000002 0.000018 -0.000003 0.000000 -0.000000 0.000000 20 H 0.000000 0.000003 -0.000047 0.000000 -0.000000 0.000000 21 O 0.000502 -0.004991 -0.010705 -0.000137 0.000001 -0.000000 22 C 0.000463 0.009401 0.009657 0.000144 -0.000009 -0.000000 23 C 0.000268 -0.010912 -0.019432 0.000604 0.000015 -0.000000 24 O -0.000133 0.000402 -0.003182 -0.000182 0.000001 -0.000000 25 H 0.000021 0.000673 0.000660 0.000010 -0.000000 0.000000 26 H -0.000004 -0.000009 0.000006 -0.000002 0.000000 -0.000000 27 H -0.000231 0.005420 0.003053 0.000302 -0.000002 0.000000 28 H 0.000002 -0.000228 -0.000648 -0.000007 0.000000 -0.000000 29 H 0.000089 0.000158 0.003558 0.000004 0.000000 -0.000000 30 H 0.000008 0.001213 0.006663 0.000002 0.000000 -0.000000 31 H 0.000937 -0.008430 -0.009801 -0.000341 0.000002 0.000000 32 H 0.000281 -0.001601 -0.008262 -0.000333 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000833 0.037656 0.426016 0.178739 -0.219711 0.003120 2 C 0.005344 0.039351 -1.723679 -0.511238 0.270843 0.004400 3 O 0.000165 0.010630 -0.166144 0.023005 -0.002856 -0.000015 4 C 0.010744 -0.058545 -2.154407 0.076424 0.029082 0.000082 5 C -0.032275 0.418727 -0.860561 0.103436 0.017806 0.000025 6 C 0.407858 -0.136824 -0.160437 0.005888 0.003640 0.000002 7 C -0.067990 0.015555 -0.043608 0.001905 -0.000270 0.000000 8 C 0.014566 -0.006946 0.225173 -0.083896 -0.000651 0.000010 9 C -0.002511 0.021069 0.239559 -0.059410 0.003396 0.000151 10 H 0.000114 -0.000364 -0.001659 0.000464 -0.000571 0.000000 11 H -0.000393 0.000099 0.000135 0.000098 0.000001 0.000000 12 H -0.005741 -0.000333 0.000010 0.000001 0.000000 -0.000000 13 H 0.585624 -0.005550 0.000064 0.000005 0.000000 0.000000 14 H -0.005550 0.536756 0.005610 0.000011 -0.000031 0.000000 15 C 0.000064 0.005610 11.822846 -1.102285 -0.498200 0.057671 16 C 0.000005 0.000011 -1.102285 7.869564 -0.448124 -0.104712 17 C 0.000000 -0.000031 -0.498200 -0.448124 6.431810 0.428343 18 H 0.000000 0.000000 0.057671 -0.104712 0.428343 0.565142 19 H -0.000000 0.000000 0.015101 -0.045194 0.397536 -0.025785 20 H -0.000000 0.000000 -0.030557 0.047599 0.362955 -0.023857 21 O -0.000000 0.000000 -0.211788 0.306676 -0.086548 -0.008228 22 C 0.000000 0.000005 0.027621 -0.389857 -0.017022 -0.010262 23 C 0.000000 0.000013 -0.152383 -0.162349 -0.193239 0.001470 24 O 0.000000 0.000000 -0.238907 0.396368 -0.095035 -0.006968 25 H -0.000000 0.000000 0.022202 -0.007309 -0.006671 -0.000030 26 H -0.000000 -0.000000 0.001615 -0.027786 0.046603 0.000835 27 H 0.000000 0.000000 0.099045 0.005541 -0.017238 -0.000061 28 H 0.000000 -0.000000 -0.028175 -0.016301 0.010508 0.000092 29 H 0.000000 -0.000007 0.377687 -0.051977 -0.009372 0.000014 30 H 0.000000 -0.000006 0.435071 -0.086294 0.002689 0.000134 31 H -0.000000 0.000013 -0.078775 0.002733 -0.008795 0.000010 32 H -0.000000 0.000010 -0.077876 0.010639 0.002049 0.000009 19 20 21 22 23 24 1 C -0.003161 -0.001947 0.115998 0.075254 0.232098 -0.040320 2 C 0.001807 -0.009982 -0.025222 0.017228 -0.057690 0.104695 3 O 0.000008 0.000040 -0.000115 -0.000701 -0.000403 -0.000895 4 C -0.000397 -0.000680 0.043649 0.000422 0.024372 0.030528 5 C 0.000008 -0.000172 0.002024 -0.003105 0.000555 0.002470 6 C 0.000008 -0.000012 -0.000778 -0.000530 -0.000873 0.000558 7 C -0.000002 0.000000 0.000502 0.000463 0.000268 -0.000133 8 C 0.000018 0.000003 -0.004991 0.009401 -0.010912 0.000402 9 C -0.000003 -0.000047 -0.010705 0.009657 -0.019432 -0.003182 10 H 0.000000 0.000000 -0.000137 0.000144 0.000604 -0.000182 11 H -0.000000 -0.000000 0.000001 -0.000009 0.000015 0.000001 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000005 0.000013 0.000000 15 C 0.015101 -0.030557 -0.211788 0.027621 -0.152383 -0.238907 16 C -0.045194 0.047599 0.306676 -0.389857 -0.162349 0.396368 17 C 0.397536 0.362955 -0.086548 -0.017022 -0.193239 -0.095035 18 H -0.025785 -0.023857 -0.008228 -0.010262 0.001470 -0.006968 19 H 0.550529 -0.030718 0.009930 0.000745 0.000706 -0.006239 20 H -0.030718 0.536207 -0.001958 0.000040 0.003638 0.010189 21 O 0.009930 -0.001958 8.141057 0.251175 -0.060989 -0.020738 22 C 0.000745 0.000040 0.251175 5.129324 0.117118 -0.063194 23 C 0.000706 0.003638 -0.060989 0.117118 5.243919 0.237940 24 O -0.006239 0.010189 -0.020738 -0.063194 0.237940 8.089020 25 H -0.000081 0.000053 0.008699 -0.027334 0.417596 -0.039881 26 H 0.000584 -0.000491 -0.010123 -0.058639 0.415174 -0.062673 27 H 0.000121 0.000055 -0.075813 0.433558 -0.067358 -0.009470 28 H -0.000066 -0.000132 -0.037070 0.417046 -0.019479 0.009695 29 H 0.000559 0.000095 0.007990 -0.002695 0.005202 -0.003517 30 H 0.000366 0.000309 -0.004935 0.005198 -0.002240 0.007598 31 H -0.000023 0.000019 -0.001135 -0.001806 0.000420 0.001909 32 H 0.000033 -0.000026 0.000064 0.003084 -0.005696 -0.003806 25 26 27 28 29 30 1 C -0.005285 0.004360 -0.044556 0.009743 -0.080382 -0.103213 2 C -0.004719 0.009744 0.001421 0.003464 0.068018 0.064911 3 O 0.000003 -0.000005 -0.000023 -0.000000 0.001784 0.001666 4 C -0.002330 0.000922 -0.015691 0.001245 0.017546 0.007873 5 C -0.000201 0.000099 -0.001659 0.000102 0.003416 0.001081 6 C -0.000017 0.000010 0.000099 0.000005 0.000431 0.000417 7 C 0.000021 -0.000004 -0.000231 0.000002 0.000089 0.000008 8 C 0.000673 -0.000009 0.005420 -0.000228 0.000158 0.001213 9 C 0.000660 0.000006 0.003053 -0.000648 0.003558 0.006663 10 H 0.000010 -0.000002 0.000302 -0.000007 0.000004 0.000002 11 H -0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000006 15 C 0.022202 0.001615 0.099045 -0.028175 0.377687 0.435071 16 C -0.007309 -0.027786 0.005541 -0.016301 -0.051977 -0.086294 17 C -0.006671 0.046603 -0.017238 0.010508 -0.009372 0.002689 18 H -0.000030 0.000835 -0.000061 0.000092 0.000014 0.000134 19 H -0.000081 0.000584 0.000121 -0.000066 0.000559 0.000366 20 H 0.000053 -0.000491 0.000055 -0.000132 0.000095 0.000309 21 O 0.008699 -0.010123 -0.075813 -0.037070 0.007990 -0.004935 22 C -0.027334 -0.058639 0.433558 0.417046 -0.002695 0.005198 23 C 0.417596 0.415174 -0.067358 -0.019479 0.005202 -0.002240 24 O -0.039881 -0.062673 -0.009470 0.009695 -0.003517 0.007598 25 H 0.583118 -0.049120 -0.007712 0.004491 -0.000050 0.000013 26 H -0.049120 0.620588 0.006599 -0.008222 0.000036 0.000077 27 H -0.007712 0.006599 0.639502 -0.057284 -0.000096 -0.000048 28 H 0.004491 -0.008222 -0.057284 0.602951 0.000063 -0.000016 29 H -0.000050 0.000036 -0.000096 0.000063 0.555131 -0.034967 30 H 0.000013 0.000077 -0.000048 -0.000016 -0.034967 0.554813 31 H -0.000084 0.000024 0.000932 0.000011 0.007732 -0.005998 32 H 0.000247 0.000013 -0.000266 -0.000045 -0.006064 0.007871 31 32 1 C 0.435640 0.397094 2 C -0.043544 -0.023606 3 O -0.000990 -0.001133 4 C 0.032135 0.028201 5 C 0.011423 0.012387 6 C -0.001330 0.000254 7 C 0.000937 0.000281 8 C -0.008430 -0.001601 9 C -0.009801 -0.008262 10 H -0.000341 -0.000333 11 H 0.000002 -0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000013 0.000010 15 C -0.078775 -0.077876 16 C 0.002733 0.010639 17 C -0.008795 0.002049 18 H 0.000010 0.000009 19 H -0.000023 0.000033 20 H 0.000019 -0.000026 21 O -0.001135 0.000064 22 C -0.001806 0.003084 23 C 0.000420 -0.005696 24 O 0.001909 -0.003806 25 H -0.000084 0.000247 26 H 0.000024 0.000013 27 H 0.000932 -0.000266 28 H 0.000011 -0.000045 29 H 0.007732 -0.006064 30 H -0.005998 0.007871 31 H 0.563371 -0.045292 32 H -0.045292 0.562399 Mulliken charges: 1 1 C -0.070286 2 C -0.107757 3 O -0.459241 4 C 0.855848 5 C 0.244180 6 C -0.190791 7 C -0.081503 8 C -0.267709 9 C -0.759760 10 H 0.101409 11 H 0.085845 12 H 0.089831 13 H 0.089144 14 H 0.123100 15 C -0.225988 16 C 0.067637 17 C -0.402929 18 H 0.118409 19 H 0.133610 20 H 0.139375 21 O -0.326493 22 C 0.077673 23 C 0.051936 24 O -0.296235 25 H 0.113036 26 H 0.109784 27 H 0.101861 28 H 0.108252 29 H 0.139614 30 H 0.139746 31 H 0.149032 32 H 0.149371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228117 2 C -0.107757 3 O -0.459241 4 C 0.855848 5 C 0.367280 6 C -0.101647 7 C 0.008328 8 C -0.181864 9 C -0.658351 15 C 0.053372 16 C 0.067637 17 C -0.011535 21 O -0.326493 22 C 0.287786 23 C 0.274756 24 O -0.296235 Electronic spatial extent (au): = 5115.2882 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3364 Y= 3.6071 Z= 0.1382 Tot= 3.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.1384 YY= -93.6752 ZZ= -102.0269 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8084 YY= -1.7284 ZZ= -10.0801 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4488 YYY= 31.1777 ZZZ= 0.4479 XYY= 21.9150 XXY= 18.2245 XXZ= 2.5421 XZZ= 11.4209 YZZ= -3.9238 YYZ= 0.5062 XYZ= 0.9753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5087.3576 YYYY= -1065.0851 ZZZZ= -280.7181 XXXY= 69.3480 XXXZ= 8.0320 YYYX= 3.7051 YYYZ= 2.0298 ZZZX= 0.8742 ZZZY= 1.8894 XXYY= -1008.2127 XXZZ= -1079.3526 YYZZ= -213.7525 XXYZ= 1.8667 YYXZ= 0.6431 ZZXY= 17.5380 N-N= 1.073719767591D+03 E-N=-3.852309725712D+03 KE= 7.279207800992D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C13H16O3\ESSELMAN\01-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C13H16O3\\0,1\C,0.155077652 1,0.1551080201,0.0336779498\C,0.1456998224,0.2839313861,1.5476664817\O ,0.9189699785,-0.3520855925,2.2382490054\C,-0.8432559801,1.2182333404, 2.1844812929\C,-0.846117456,1.3298375183,3.5791787161\C,-1.7388234509, 2.1777541328,4.2172565912\C,-2.6438464823,2.9284682922,3.4696556536\C, -2.6504770717,2.8260579406,2.082740994\C,-1.7553226587,1.975725625,1.4 433032341\H,-1.7733743434,1.9077316513,0.3634867318\H,-3.3527776126,3. 4083770916,1.4983100557\H,-3.3417089808,3.5913268767,3.9676679484\H,-1 .7320368746,2.2560768896,5.2979389006\H,-0.135664421,0.7386615414,4.14 2429959\C,1.2088005044,-0.8189395085,-0.4759226086\C,1.2231352213,-0.9 731095756,-1.994174416\C,2.2520302012,-2.0029637475,-2.4496544281\H,2. 2831825763,-2.0552250815,-3.5388041022\H,3.2439625603,-1.7356934969,-2 .0817259057\H,1.987042078,-2.9899522962,-2.0678193073\O,-0.0753857387, -1.373668971,-2.4759023556\C,-0.534943996,-0.4216562002,-3.4340476474\ C,0.723683494,0.3604973465,-3.7925793833\O,1.4782945648,0.3014627727,- 2.5872936855\H,0.5403564249,1.4079396407,-4.0301622423\H,1.2687973606, -0.1058299248,-4.6213175783\H,-1.2962803554,0.2256541791,-2.9845618394 \H,-0.9723899892,-0.9518034344,-4.2818296348\H,2.20171016,-0.497632292 7,-0.1549850504\H,1.0482316617,-1.8042138419,-0.0344504492\H,-0.840559 9641,-0.1626675732,-0.2925275697\H,0.314244163,1.1473228074,-0.3993567 332\\Version=ES64L-G16RevC.01\State=1-A\HF=-730.9035321\RMSD=4.469e-09 \RMSF=2.745e-06\Dipole=-0.8237831,0.741166,-0.8980625\Quadrupole=-2.49 48116,-3.082228,5.5770396,-4.7190364,-3.3496663,3.2903664\PG=C01 [X(C1 3H16O3)]\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 7 hours 57 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 30 minutes 2.0 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 09:34:43 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-1704971/385355/Gau-378051.chk" -------- C13H16O3 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1550776521,0.1551080201,0.0336779498 C,0,0.1456998224,0.2839313861,1.5476664817 O,0,0.9189699785,-0.3520855925,2.2382490054 C,0,-0.8432559801,1.2182333404,2.1844812929 C,0,-0.846117456,1.3298375183,3.5791787161 C,0,-1.7388234509,2.1777541328,4.2172565912 C,0,-2.6438464823,2.9284682922,3.4696556536 C,0,-2.6504770717,2.8260579406,2.082740994 C,0,-1.7553226587,1.975725625,1.4433032341 H,0,-1.7733743434,1.9077316513,0.3634867318 H,0,-3.3527776126,3.4083770916,1.4983100557 H,0,-3.3417089808,3.5913268767,3.9676679484 H,0,-1.7320368746,2.2560768896,5.2979389006 H,0,-0.135664421,0.7386615414,4.142429959 C,0,1.2088005044,-0.8189395085,-0.4759226086 C,0,1.2231352213,-0.9731095756,-1.994174416 C,0,2.2520302012,-2.0029637475,-2.4496544281 H,0,2.2831825763,-2.0552250815,-3.5388041022 H,0,3.2439625603,-1.7356934969,-2.0817259057 H,0,1.987042078,-2.9899522962,-2.0678193073 O,0,-0.0753857387,-1.373668971,-2.4759023556 C,0,-0.534943996,-0.4216562002,-3.4340476474 C,0,0.723683494,0.3604973465,-3.7925793833 O,0,1.4782945648,0.3014627727,-2.5872936855 H,0,0.5403564249,1.4079396407,-4.0301622423 H,0,1.2687973606,-0.1058299248,-4.6213175783 H,0,-1.2962803554,0.2256541791,-2.9845618394 H,0,-0.9723899892,-0.9518034344,-4.2818296348 H,0,2.20171016,-0.4976322927,-0.1549850504 H,0,1.0482316617,-1.8042138419,-0.0344504492 H,0,-0.8405599641,-0.1626675732,-0.2925275697 H,0,0.314244163,1.1473228074,-0.3993567332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2163 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5022 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3992 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.3982 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3867 calculate D2E/DX2 analytically ! ! R10 R(5,14) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3934 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3904 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.5261 calculate D2E/DX2 analytically ! ! R19 R(15,29) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(15,30) 1.0915 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5253 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.4418 calculate D2E/DX2 analytically ! ! R23 R(16,24) 1.4288 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0908 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0912 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.4267 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.5246 calculate D2E/DX2 analytically ! ! R29 R(22,27) 1.0958 calculate D2E/DX2 analytically ! ! R30 R(22,28) 1.0914 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.4232 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.0896 calculate D2E/DX2 analytically ! ! R33 R(23,26) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.0757 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 108.4129 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 108.5621 calculate D2E/DX2 analytically ! ! A4 A(15,1,31) 110.1153 calculate D2E/DX2 analytically ! ! A5 A(15,1,32) 110.2997 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 106.1144 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1623 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 118.6327 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.205 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 118.2643 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 122.7985 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.9372 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5807 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 118.283 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 121.1363 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0446 calculate D2E/DX2 analytically ! ! A17 A(5,6,13) 119.9394 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 120.016 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.9003 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.0821 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 120.0176 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 120.0399 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.0963 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.8639 calculate D2E/DX2 analytically ! ! A25 A(4,9,8) 120.4973 calculate D2E/DX2 analytically ! ! A26 A(4,9,10) 120.385 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.1177 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 113.8315 calculate D2E/DX2 analytically ! ! A29 A(1,15,29) 110.0399 calculate D2E/DX2 analytically ! ! A30 A(1,15,30) 109.8918 calculate D2E/DX2 analytically ! ! A31 A(16,15,29) 108.2771 calculate D2E/DX2 analytically ! ! A32 A(16,15,30) 108.2136 calculate D2E/DX2 analytically ! ! A33 A(29,15,30) 106.2914 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 111.8148 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 110.6102 calculate D2E/DX2 analytically ! ! A36 A(15,16,24) 108.9377 calculate D2E/DX2 analytically ! ! A37 A(17,16,21) 108.673 calculate D2E/DX2 analytically ! ! A38 A(17,16,24) 110.9694 calculate D2E/DX2 analytically ! ! A39 A(21,16,24) 105.6631 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 110.4721 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 110.3109 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 110.0273 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 108.8097 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 108.2432 calculate D2E/DX2 analytically ! ! A45 A(19,17,20) 108.9279 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 109.2146 calculate D2E/DX2 analytically ! ! A47 A(21,22,23) 103.5525 calculate D2E/DX2 analytically ! ! A48 A(21,22,27) 110.0295 calculate D2E/DX2 analytically ! ! A49 A(21,22,28) 109.065 calculate D2E/DX2 analytically ! ! A50 A(23,22,27) 111.5302 calculate D2E/DX2 analytically ! ! A51 A(23,22,28) 113.4166 calculate D2E/DX2 analytically ! ! A52 A(27,22,28) 109.0934 calculate D2E/DX2 analytically ! ! A53 A(22,23,24) 102.549 calculate D2E/DX2 analytically ! ! A54 A(22,23,25) 113.9257 calculate D2E/DX2 analytically ! ! A55 A(22,23,26) 111.7219 calculate D2E/DX2 analytically ! ! A56 A(24,23,25) 108.2848 calculate D2E/DX2 analytically ! ! A57 A(24,23,26) 111.0366 calculate D2E/DX2 analytically ! ! A58 A(25,23,26) 109.1356 calculate D2E/DX2 analytically ! ! A59 A(16,24,23) 107.0894 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -0.245 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,4) 179.7563 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) 122.1546 calculate D2E/DX2 analytically ! ! D4 D(31,1,2,4) -57.8441 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,3) -122.9871 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,4) 57.0142 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 179.3678 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,29) -58.8928 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,30) 57.8208 calculate D2E/DX2 analytically ! ! D10 D(31,1,15,16) 57.9232 calculate D2E/DX2 analytically ! ! D11 D(31,1,15,29) 179.6627 calculate D2E/DX2 analytically ! ! D12 D(31,1,15,30) -63.6238 calculate D2E/DX2 analytically ! ! D13 D(32,1,15,16) -58.8614 calculate D2E/DX2 analytically ! ! D14 D(32,1,15,29) 62.8781 calculate D2E/DX2 analytically ! ! D15 D(32,1,15,30) 179.5916 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,5) 179.934 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,9) -0.055 calculate D2E/DX2 analytically ! ! D18 D(3,2,4,5) -0.0647 calculate D2E/DX2 analytically ! ! D19 D(3,2,4,9) 179.9463 calculate D2E/DX2 analytically ! ! D20 D(2,4,5,6) -179.9857 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,14) 0.0093 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) 0.0037 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,14) 179.9988 calculate D2E/DX2 analytically ! ! D24 D(2,4,9,8) 179.9895 calculate D2E/DX2 analytically ! ! D25 D(2,4,9,10) -0.0244 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,8) 0.0006 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) 179.9866 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -0.0045 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 179.9952 calculate D2E/DX2 analytically ! ! D30 D(14,5,6,7) -179.9994 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,13) 0.0003 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 0.001 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,12) -179.9967 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,8) -179.9988 calculate D2E/DX2 analytically ! ! D35 D(13,6,7,12) 0.0035 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 0.0033 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,11) -179.9955 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,9) -179.999 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,11) 0.0022 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,4) -0.0041 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -179.9903 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,4) 179.9948 calculate D2E/DX2 analytically ! ! D43 D(11,8,9,10) 0.0086 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -177.493 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,21) -56.2294 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,24) 59.4913 calculate D2E/DX2 analytically ! ! D47 D(29,15,16,17) 59.7958 calculate D2E/DX2 analytically ! ! D48 D(29,15,16,21) -178.9405 calculate D2E/DX2 analytically ! ! D49 D(29,15,16,24) -63.2198 calculate D2E/DX2 analytically ! ! D50 D(30,15,16,17) -55.0189 calculate D2E/DX2 analytically ! ! D51 D(30,15,16,21) 66.2448 calculate D2E/DX2 analytically ! ! D52 D(30,15,16,24) -178.0345 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) -176.8358 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,19) -56.4939 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,20) 63.7088 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,18) 60.7863 calculate D2E/DX2 analytically ! ! D57 D(21,16,17,19) -178.8718 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,20) -58.6691 calculate D2E/DX2 analytically ! ! D59 D(24,16,17,18) -54.9809 calculate D2E/DX2 analytically ! ! D60 D(24,16,17,19) 65.361 calculate D2E/DX2 analytically ! ! D61 D(24,16,17,20) -174.4363 calculate D2E/DX2 analytically ! ! D62 D(15,16,21,22) 123.0338 calculate D2E/DX2 analytically ! ! D63 D(17,16,21,22) -113.8611 calculate D2E/DX2 analytically ! ! D64 D(24,16,21,22) 5.2878 calculate D2E/DX2 analytically ! ! D65 D(15,16,24,23) -144.7074 calculate D2E/DX2 analytically ! ! D66 D(17,16,24,23) 91.7722 calculate D2E/DX2 analytically ! ! D67 D(21,16,24,23) -25.8448 calculate D2E/DX2 analytically ! ! D68 D(16,21,22,23) 15.5029 calculate D2E/DX2 analytically ! ! D69 D(16,21,22,27) -103.8166 calculate D2E/DX2 analytically ! ! D70 D(16,21,22,28) 136.5557 calculate D2E/DX2 analytically ! ! D71 D(21,22,23,24) -30.4444 calculate D2E/DX2 analytically ! ! D72 D(21,22,23,25) -147.2133 calculate D2E/DX2 analytically ! ! D73 D(21,22,23,26) 88.5378 calculate D2E/DX2 analytically ! ! D74 D(27,22,23,24) 87.8394 calculate D2E/DX2 analytically ! ! D75 D(27,22,23,25) -28.9295 calculate D2E/DX2 analytically ! ! D76 D(27,22,23,26) -153.1784 calculate D2E/DX2 analytically ! ! D77 D(28,22,23,24) -148.5142 calculate D2E/DX2 analytically ! ! D78 D(28,22,23,25) 94.7169 calculate D2E/DX2 analytically ! ! D79 D(28,22,23,26) -29.532 calculate D2E/DX2 analytically ! ! D80 D(22,23,24,16) 34.7569 calculate D2E/DX2 analytically ! ! D81 D(25,23,24,16) 155.4954 calculate D2E/DX2 analytically ! ! D82 D(26,23,24,16) -84.705 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 0.155078 0.155108 0.033678 2 6 0 0.145700 0.283931 1.547666 3 8 0 0.918970 -0.352086 2.238249 4 6 0 -0.843256 1.218233 2.184481 5 6 0 -0.846117 1.329838 3.579179 6 6 0 -1.738823 2.177754 4.217257 7 6 0 -2.643846 2.928468 3.469656 8 6 0 -2.650477 2.826058 2.082741 9 6 0 -1.755323 1.975726 1.443303 10 1 0 -1.773374 1.907732 0.363487 11 1 0 -3.352778 3.408377 1.498310 12 1 0 -3.341709 3.591327 3.967668 13 1 0 -1.732037 2.256077 5.297939 14 1 0 -0.135664 0.738662 4.142430 15 6 0 1.208801 -0.818940 -0.475923 16 6 0 1.223135 -0.973110 -1.994174 17 6 0 2.252030 -2.002964 -2.449654 18 1 0 2.283183 -2.055225 -3.538804 19 1 0 3.243963 -1.735693 -2.081726 20 1 0 1.987042 -2.989952 -2.067819 21 8 0 -0.075386 -1.373669 -2.475902 22 6 0 -0.534944 -0.421656 -3.434048 23 6 0 0.723683 0.360497 -3.792579 24 8 0 1.478295 0.301463 -2.587294 25 1 0 0.540356 1.407940 -4.030162 26 1 0 1.268797 -0.105830 -4.621318 27 1 0 -1.296280 0.225654 -2.984562 28 1 0 -0.972390 -0.951803 -4.281830 29 1 0 2.201710 -0.497632 -0.154985 30 1 0 1.048232 -1.804214 -0.034450 31 1 0 -0.840560 -0.162668 -0.292528 32 1 0 0.314244 1.147323 -0.399357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519488 0.000000 3 O 2.387658 1.216293 0.000000 4 C 2.598627 1.502161 2.360981 0.000000 5 C 3.866905 2.490916 2.782533 1.399159 0.000000 6 C 5.017997 3.776864 4.168984 2.419689 1.386734 7 C 5.227949 4.297579 4.997205 2.796194 2.408204 8 C 4.382211 3.816716 4.781813 2.421053 2.780956 9 C 2.991876 2.546948 3.633522 1.398215 2.409521 10 H 2.626669 2.778823 3.983745 2.157904 3.396239 11 H 5.003394 4.690836 5.739026 3.400773 3.864413 12 H 6.285809 5.381198 6.057621 3.879896 3.390167 13 H 5.973920 4.634630 4.815813 3.400098 2.144040 14 H 4.160157 2.649291 2.434725 2.136408 1.082351 15 C 1.522758 2.537995 2.769238 3.929218 5.028298 16 C 2.554566 3.909687 4.288542 5.151031 6.375550 17 C 3.901464 5.064098 5.145764 6.436779 7.553338 18 H 4.709250 5.992718 6.175444 7.296996 8.480380 19 H 4.194195 5.181757 5.097268 6.605419 7.627062 20 H 4.202831 5.213501 5.161525 6.618268 7.653494 21 O 2.947586 4.357250 4.924997 5.387649 6.675851 22 C 3.582444 5.077264 5.856078 5.861072 7.235323 23 C 3.873725 5.371979 6.075920 6.238290 7.599126 24 O 2.939696 4.344423 4.901615 5.385156 6.669770 25 H 4.269991 5.703624 6.521811 6.369628 7.735016 26 H 4.793479 6.282486 6.872894 7.247952 8.589653 27 H 3.349804 4.756448 5.702532 5.282940 6.671174 28 H 4.595655 6.063018 6.815301 6.821943 8.186408 29 H 2.156471 2.781554 2.719223 4.205843 5.154889 30 H 2.154369 2.770922 2.700101 4.199592 5.144818 31 H 1.094845 2.135058 3.088147 2.835924 4.149423 32 H 1.094232 2.136528 3.093684 2.832147 4.148312 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409889 1.390706 0.000000 9 C 2.781349 2.409003 1.390413 0.000000 10 H 3.863373 3.383476 2.137397 1.082106 0.000000 11 H 3.392927 2.149209 1.083458 2.146480 2.456476 12 H 2.151679 1.083702 2.148578 3.391048 4.276013 13 H 1.083538 2.150843 3.392036 3.864887 4.946905 14 H 2.155622 3.396889 3.863137 3.382145 4.281265 15 C 6.300364 6.667349 5.892944 4.503288 4.127070 16 C 7.568554 7.747858 6.786736 5.420617 4.778795 17 C 8.823436 9.128355 8.239942 6.858860 6.277833 18 H 9.708302 9.911172 8.931388 7.574925 6.883934 19 H 8.934227 9.340157 8.537961 7.154950 6.665379 20 H 8.949271 9.334691 8.518199 7.140815 6.636210 21 O 7.757449 7.775284 6.711932 5.422251 4.659709 22 C 8.169989 7.958136 6.742261 5.570037 4.623962 23 C 8.574604 8.406830 7.209947 6.014059 5.089412 24 O 7.757076 7.783305 6.725293 5.431864 4.675527 25 H 8.591111 8.288451 7.039891 5.962495 4.990721 26 H 9.611500 9.485758 8.300667 7.089274 6.177177 27 H 7.474806 7.125873 5.854358 4.783248 3.777093 28 H 9.089335 8.828125 7.589201 6.477697 5.513391 29 H 6.465446 6.953819 6.292699 4.932559 4.675028 30 H 6.457612 6.950430 6.293041 4.932709 4.679568 31 H 5.159710 5.192397 4.224947 2.902176 2.363694 32 H 5.156549 5.185753 4.215274 2.892188 2.349107 11 12 13 14 15 11 H 0.000000 12 H 2.476151 0.000000 13 H 4.288563 2.478620 0.000000 14 H 4.946571 4.294993 2.487198 0.000000 15 C 6.525013 7.739708 7.172289 5.055975 0.000000 16 C 7.234214 8.787232 8.505034 6.514170 1.526127 17 C 8.734008 10.186660 9.697289 7.528159 2.527026 18 H 9.326710 10.948519 10.620609 8.523965 3.473319 19 H 9.099181 10.408813 9.754704 7.502295 2.749714 20 H 9.064743 10.398843 9.777871 7.548221 2.802337 21 O 7.028771 8.765823 8.737972 6.947510 2.440651 22 C 6.851094 8.875098 9.211453 7.675205 3.456730 23 C 7.341704 9.337404 9.605275 7.990360 3.553396 24 O 7.048711 8.776284 8.735195 6.934348 2.405372 25 H 7.051400 9.154392 9.638287 8.227770 4.247167 26 H 8.435547 10.425757 10.628982 8.915658 4.206712 27 H 5.869842 7.990309 8.538871 7.239076 3.695927 28 H 7.621511 9.711226 10.131117 8.632840 4.388641 29 H 6.988750 8.027786 7.265787 5.045743 1.091837 30 H 6.992091 8.024985 7.256048 5.031317 1.091534 31 H 4.719184 6.204634 6.156165 4.580188 2.159677 32 H 4.707500 6.197585 6.154330 4.582275 2.161546 16 17 18 19 20 16 C 0.000000 17 C 1.525348 0.000000 18 H 2.163459 1.090848 0.000000 19 H 2.161699 1.091208 1.774338 0.000000 20 H 2.157923 1.090946 1.767826 1.775727 0.000000 21 O 1.441758 2.411134 2.675280 3.362218 2.651888 22 C 2.338414 3.352132 3.259043 4.223222 3.850083 23 C 2.293953 3.118532 2.886547 3.697681 3.974467 24 O 1.428787 2.434747 2.665932 2.742843 3.370770 25 H 3.206373 4.130629 3.907990 4.581301 5.028433 26 H 2.766973 3.046635 2.449685 3.606558 3.918468 27 H 2.960634 4.224142 4.280438 5.027505 4.686230 28 H 3.170828 3.854697 3.516871 4.820018 4.220679 29 H 2.136891 2.744825 3.725985 2.516231 3.149075 30 H 2.135847 2.705890 3.724058 3.002876 2.534153 31 H 2.794862 4.195712 4.886497 4.728527 4.374989 32 H 2.804596 4.228834 4.897873 4.441329 4.764354 21 22 23 24 25 21 O 0.000000 22 C 1.426732 0.000000 23 C 2.319371 1.524615 0.000000 24 O 2.287443 2.300657 1.423249 0.000000 25 H 3.245336 2.204324 1.089582 2.045944 0.000000 26 H 2.831440 2.182393 1.096092 2.084953 1.780896 27 H 2.075368 1.095756 2.179754 2.803896 2.421635 28 H 2.060087 1.091398 2.199583 3.232334 2.814272 29 H 3.367382 4.271686 4.019085 2.660453 4.626910 30 H 2.721869 3.996895 4.349119 3.337040 5.151852 31 H 2.611349 3.166958 3.869228 3.295217 4.282949 32 H 3.289263 3.520251 3.507235 2.618694 3.647163 26 27 28 29 30 26 H 0.000000 27 H 3.060796 0.000000 28 H 2.419472 1.781633 0.000000 29 H 4.579515 4.556927 5.226091 0.000000 30 H 4.896173 4.280217 4.780141 1.747054 0.000000 31 H 4.815708 2.757811 4.068740 3.063744 2.515713 32 H 4.506275 3.182224 4.597320 2.515576 3.063244 31 32 31 H 0.000000 32 H 1.749588 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221810 -0.292242 -0.000197 2 6 0 -1.092213 -1.055242 0.004391 3 8 0 -1.113869 -2.271340 0.006366 4 6 0 -2.376761 -0.276513 0.006439 5 6 0 -3.582185 -0.986857 0.009245 6 6 0 -4.796116 -0.316485 0.010923 7 6 0 -4.823735 1.076635 0.009916 8 6 0 -3.632120 1.793649 0.007204 9 6 0 -2.415147 1.121174 0.005432 10 1 0 -1.497053 1.693932 0.003488 11 1 0 -3.649890 2.876961 0.006486 12 1 0 -5.772052 1.601137 0.011280 13 1 0 -5.723406 -0.877005 0.013015 14 1 0 -3.540118 -2.068391 0.009981 15 6 0 1.441419 -1.204015 0.004092 16 6 0 2.771118 -0.455306 -0.015832 17 6 0 3.958805 -1.410743 -0.072651 18 1 0 4.897097 -0.856030 -0.029627 19 1 0 3.923932 -2.108644 0.765472 20 1 0 3.938950 -1.976433 -1.005263 21 8 0 2.837311 0.431416 -1.150736 22 6 0 3.073535 1.762168 -0.693720 23 6 0 3.536344 1.568615 0.746001 24 8 0 2.846648 0.386386 1.136245 25 1 0 3.240619 2.374268 1.417313 26 1 0 4.621805 1.429494 0.807955 27 1 0 2.147586 2.345974 -0.743426 28 1 0 3.825269 2.230061 -1.331780 29 1 0 1.424146 -1.847835 0.885742 30 1 0 1.411191 -1.868777 -0.861139 31 1 0 0.240992 0.358119 -0.880736 32 1 0 0.241685 0.372440 0.868794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272278 0.2365324 0.2088107 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7197675913 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.43D-07 NBFU= 526 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385355/Gau-378051.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) = -730.903532091 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 526 NBasis= 528 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 526 NOA= 59 NOB= 59 NVA= 467 NVB= 467 **** Warning!!: The largest alpha MO coefficient is 0.14340787D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.78D-14 1.01D-09 XBig12= 1.81D+02 7.31D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.78D-14 1.01D-09 XBig12= 5.19D+01 1.76D+00. 96 vectors produced by pass 2 Test12= 2.78D-14 1.01D-09 XBig12= 5.37D-01 1.04D-01. 96 vectors produced by pass 3 Test12= 2.78D-14 1.01D-09 XBig12= 1.64D-03 3.02D-03. 96 vectors produced by pass 4 Test12= 2.78D-14 1.01D-09 XBig12= 3.75D-06 1.34D-04. 92 vectors produced by pass 5 Test12= 2.78D-14 1.01D-09 XBig12= 5.59D-09 6.41D-06. 27 vectors produced by pass 6 Test12= 2.78D-14 1.01D-09 XBig12= 6.40D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.01D-09 XBig12= 7.08D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 602 with 99 vectors. Isotropic polarizability for W= 0.000000 161.53 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) (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 -- -19.13904 -19.13313 -19.11146 -10.27920 -10.26195 Alpha occ. eigenvalues -- -10.23003 -10.22852 -10.19065 -10.18989 -10.18926 Alpha occ. eigenvalues -- -10.18654 -10.18464 -10.18320 -10.17696 -10.16846 Alpha occ. eigenvalues -- -10.16183 -1.09509 -1.04632 -1.00073 -0.87298 Alpha occ. eigenvalues -- -0.81877 -0.78257 -0.76284 -0.75706 -0.72020 Alpha occ. eigenvalues -- -0.67553 -0.64294 -0.63030 -0.61529 -0.58003 Alpha occ. eigenvalues -- -0.55508 -0.52905 -0.51618 -0.50362 -0.48619 Alpha occ. eigenvalues -- -0.47650 -0.46701 -0.46100 -0.45430 -0.44180 Alpha occ. eigenvalues -- -0.43630 -0.42867 -0.42683 -0.41219 -0.39749 Alpha occ. eigenvalues -- -0.39586 -0.37658 -0.37264 -0.36907 -0.36143 Alpha occ. eigenvalues -- -0.35555 -0.35182 -0.34807 -0.34476 -0.28185 Alpha occ. eigenvalues -- -0.27083 -0.26765 -0.26608 -0.25775 Alpha virt. eigenvalues -- -0.06601 -0.02497 -0.00621 0.00420 0.01234 Alpha virt. eigenvalues -- 0.01545 0.02395 0.02554 0.02814 0.03987 Alpha virt. eigenvalues -- 0.04108 0.04215 0.04578 0.05200 0.05291 Alpha virt. eigenvalues -- 0.06447 0.06578 0.06718 0.07506 0.08048 Alpha virt. eigenvalues -- 0.08384 0.08697 0.09131 0.09750 0.10017 Alpha virt. eigenvalues -- 0.10409 0.11786 0.12394 0.12899 0.12994 Alpha virt. eigenvalues -- 0.13411 0.13449 0.14050 0.14138 0.14862 Alpha virt. eigenvalues -- 0.15183 0.15309 0.15516 0.16009 0.16702 Alpha virt. eigenvalues -- 0.16915 0.17193 0.17469 0.17834 0.17987 Alpha virt. eigenvalues -- 0.18088 0.18892 0.19221 0.19497 0.19765 Alpha virt. eigenvalues -- 0.20107 0.20492 0.20729 0.20856 0.21480 Alpha virt. eigenvalues -- 0.21820 0.22427 0.22711 0.23153 0.23663 Alpha virt. eigenvalues -- 0.23917 0.24220 0.24632 0.24860 0.25339 Alpha virt. eigenvalues -- 0.26578 0.26940 0.27039 0.27418 0.27639 Alpha virt. eigenvalues -- 0.28089 0.28704 0.29429 0.29802 0.30085 Alpha virt. eigenvalues -- 0.30330 0.30900 0.31680 0.31989 0.32833 Alpha virt. eigenvalues -- 0.33599 0.33880 0.34090 0.34392 0.34737 Alpha virt. eigenvalues -- 0.35590 0.35960 0.36397 0.36883 0.37584 Alpha virt. eigenvalues -- 0.38345 0.38913 0.40156 0.41763 0.42832 Alpha virt. eigenvalues -- 0.44130 0.44504 0.46106 0.46884 0.47056 Alpha virt. eigenvalues -- 0.47526 0.47916 0.48769 0.50059 0.50318 Alpha virt. eigenvalues -- 0.50951 0.51181 0.51988 0.52315 0.52803 Alpha virt. eigenvalues -- 0.53559 0.54348 0.54679 0.54907 0.55593 Alpha virt. eigenvalues -- 0.56914 0.57253 0.58004 0.59109 0.59616 Alpha virt. eigenvalues -- 0.60251 0.60732 0.60875 0.61836 0.62067 Alpha virt. eigenvalues -- 0.62603 0.62875 0.63454 0.63921 0.64454 Alpha virt. eigenvalues -- 0.65189 0.65402 0.65860 0.66886 0.66996 Alpha virt. eigenvalues -- 0.67564 0.67945 0.69195 0.69523 0.69945 Alpha virt. eigenvalues -- 0.70874 0.71738 0.72733 0.73027 0.73400 Alpha virt. eigenvalues -- 0.73781 0.74423 0.75669 0.76021 0.76483 Alpha virt. eigenvalues -- 0.77823 0.78097 0.78344 0.79222 0.80419 Alpha virt. eigenvalues -- 0.80682 0.81705 0.82423 0.83320 0.84054 Alpha virt. eigenvalues -- 0.84378 0.85193 0.85980 0.86853 0.87681 Alpha virt. eigenvalues -- 0.90588 0.91270 0.92468 0.92937 0.94792 Alpha virt. eigenvalues -- 0.96544 0.97304 0.98057 0.99120 0.99586 Alpha virt. eigenvalues -- 1.01715 1.02047 1.03096 1.03992 1.05333 Alpha virt. eigenvalues -- 1.06546 1.07503 1.08088 1.09728 1.10644 Alpha virt. eigenvalues -- 1.11287 1.12878 1.13284 1.13642 1.14893 Alpha virt. eigenvalues -- 1.15642 1.17347 1.17803 1.18745 1.18860 Alpha virt. eigenvalues -- 1.20440 1.21753 1.22520 1.23176 1.23614 Alpha virt. eigenvalues -- 1.24104 1.24882 1.25905 1.26977 1.27801 Alpha virt. eigenvalues -- 1.29191 1.29572 1.30481 1.30595 1.30959 Alpha virt. eigenvalues -- 1.32174 1.32491 1.33248 1.34119 1.34419 Alpha virt. eigenvalues -- 1.35115 1.36951 1.37906 1.38913 1.39454 Alpha virt. eigenvalues -- 1.40952 1.42244 1.44992 1.46390 1.47364 Alpha virt. eigenvalues -- 1.47922 1.48451 1.50114 1.50829 1.52589 Alpha virt. eigenvalues -- 1.53805 1.56166 1.56488 1.57582 1.59703 Alpha virt. eigenvalues -- 1.61040 1.62432 1.63137 1.63633 1.64502 Alpha virt. eigenvalues -- 1.65017 1.68950 1.71655 1.71826 1.74122 Alpha virt. eigenvalues -- 1.75218 1.77003 1.77857 1.80160 1.81000 Alpha virt. eigenvalues -- 1.81547 1.82904 1.83675 1.85549 1.86689 Alpha virt. eigenvalues -- 1.87573 1.89034 1.90628 1.95214 1.97227 Alpha virt. eigenvalues -- 1.97922 1.98791 2.00762 2.02391 2.04451 Alpha virt. eigenvalues -- 2.08318 2.10904 2.12335 2.15802 2.16768 Alpha virt. eigenvalues -- 2.19593 2.21558 2.22079 2.22655 2.23025 Alpha virt. eigenvalues -- 2.24123 2.25522 2.26361 2.26878 2.28866 Alpha virt. eigenvalues -- 2.31037 2.31728 2.32650 2.33934 2.34808 Alpha virt. eigenvalues -- 2.35306 2.37679 2.38700 2.40281 2.41216 Alpha virt. eigenvalues -- 2.42588 2.45864 2.47258 2.48351 2.50385 Alpha virt. eigenvalues -- 2.51665 2.52769 2.56313 2.57594 2.61787 Alpha virt. eigenvalues -- 2.61979 2.63714 2.65337 2.66517 2.67443 Alpha virt. eigenvalues -- 2.68147 2.68571 2.72504 2.74121 2.75010 Alpha virt. eigenvalues -- 2.76268 2.76784 2.78381 2.79279 2.81042 Alpha virt. eigenvalues -- 2.82926 2.83198 2.84139 2.84267 2.87693 Alpha virt. eigenvalues -- 2.89489 2.89612 2.92786 2.94951 2.97253 Alpha virt. eigenvalues -- 2.97413 2.97712 3.01208 3.03310 3.06085 Alpha virt. eigenvalues -- 3.09007 3.11019 3.11183 3.12638 3.13001 Alpha virt. eigenvalues -- 3.13768 3.16472 3.19666 3.22259 3.25404 Alpha virt. eigenvalues -- 3.25662 3.27791 3.28501 3.28780 3.29589 Alpha virt. eigenvalues -- 3.30525 3.31032 3.31878 3.33132 3.34846 Alpha virt. eigenvalues -- 3.35592 3.36336 3.37631 3.39001 3.40279 Alpha virt. eigenvalues -- 3.41404 3.42353 3.44057 3.44249 3.46263 Alpha virt. eigenvalues -- 3.47627 3.48658 3.49543 3.50390 3.51180 Alpha virt. eigenvalues -- 3.52530 3.53114 3.54825 3.56399 3.56839 Alpha virt. eigenvalues -- 3.56890 3.57759 3.58686 3.59663 3.61205 Alpha virt. eigenvalues -- 3.62153 3.62878 3.62950 3.64322 3.64813 Alpha virt. eigenvalues -- 3.65225 3.66942 3.67361 3.69748 3.70770 Alpha virt. eigenvalues -- 3.71568 3.74391 3.75418 3.76450 3.77188 Alpha virt. eigenvalues -- 3.77520 3.78635 3.80643 3.82414 3.86749 Alpha virt. eigenvalues -- 3.87364 3.91375 3.92273 3.93380 3.94158 Alpha virt. eigenvalues -- 3.95128 3.97590 3.98744 4.03077 4.03577 Alpha virt. eigenvalues -- 4.07013 4.10361 4.11617 4.16639 4.18372 Alpha virt. eigenvalues -- 4.19608 4.22021 4.25121 4.25408 4.29346 Alpha virt. eigenvalues -- 4.30953 4.32274 4.38716 4.48844 4.50462 Alpha virt. eigenvalues -- 4.53435 4.58488 4.62270 4.68974 4.82867 Alpha virt. eigenvalues -- 4.93623 5.10509 5.18165 5.24362 5.29831 Alpha virt. eigenvalues -- 5.43814 5.45994 5.52459 5.54923 5.81721 Alpha virt. eigenvalues -- 6.06943 6.83501 6.91269 6.99007 7.06694 Alpha virt. eigenvalues -- 7.08610 7.11936 7.13211 7.15792 7.19424 Alpha virt. eigenvalues -- 7.24594 7.26438 7.31513 7.36637 7.52008 Alpha virt. eigenvalues -- 7.55290 23.67377 23.83627 23.91580 23.93826 Alpha virt. eigenvalues -- 23.99400 24.00183 24.01243 24.05472 24.10341 Alpha virt. eigenvalues -- 24.11752 24.13264 24.19368 24.22279 50.03134 Alpha virt. eigenvalues -- 50.06610 50.10659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.043848 -1.649377 0.037442 -2.955918 -1.004259 -0.752729 2 C -1.649377 9.300937 0.536223 0.359459 -0.791229 -0.625590 3 O 0.037442 0.536223 8.289479 -0.127753 0.073856 -0.024460 4 C -2.955918 0.359459 -0.127753 8.953924 1.683521 0.554202 5 C -1.004259 -0.791229 0.073856 1.683521 7.237967 -0.030503 6 C -0.752729 -0.625590 -0.024460 0.554202 -0.030503 6.713214 7 C -0.079967 -0.223212 -0.005757 -0.412448 0.218771 0.461884 8 C -0.309597 0.198947 -0.028227 0.131194 -0.893366 0.480528 9 C 0.309117 0.812931 -0.155993 -1.071465 -0.439437 -0.649994 10 H 0.008879 -0.006848 0.000386 -0.071760 0.003683 -0.000576 11 H 0.004524 0.003518 0.000019 0.026331 0.006439 0.009002 12 H 0.000349 0.000450 0.000007 0.003690 0.014792 -0.062556 13 H 0.000833 0.005344 0.000165 0.010744 -0.032275 0.407858 14 H 0.037656 0.039351 0.010630 -0.058545 0.418727 -0.136824 15 C 0.426016 -1.723678 -0.166144 -2.154407 -0.860561 -0.160437 16 C 0.178739 -0.511238 0.023005 0.076424 0.103436 0.005888 17 C -0.219710 0.270843 -0.002856 0.029082 0.017806 0.003640 18 H 0.003120 0.004400 -0.000015 0.000082 0.000025 0.000002 19 H -0.003161 0.001807 0.000008 -0.000397 0.000008 0.000008 20 H -0.001947 -0.009982 0.000040 -0.000680 -0.000172 -0.000012 21 O 0.115998 -0.025222 -0.000115 0.043649 0.002024 -0.000778 22 C 0.075254 0.017228 -0.000701 0.000422 -0.003105 -0.000530 23 C 0.232098 -0.057690 -0.000403 0.024372 0.000555 -0.000873 24 O -0.040320 0.104695 -0.000895 0.030528 0.002470 0.000558 25 H -0.005285 -0.004719 0.000003 -0.002330 -0.000201 -0.000017 26 H 0.004360 0.009744 -0.000005 0.000922 0.000099 0.000010 27 H -0.044556 0.001421 -0.000023 -0.015691 -0.001659 0.000099 28 H 0.009743 0.003464 -0.000000 0.001245 0.000102 0.000005 29 H -0.080382 0.068018 0.001784 0.017546 0.003416 0.000431 30 H -0.103213 0.064911 0.001666 0.007873 0.001081 0.000417 31 H 0.435640 -0.043544 -0.000990 0.032135 0.011423 -0.001330 32 H 0.397094 -0.023606 -0.001133 0.028201 0.012387 0.000254 7 8 9 10 11 12 1 C -0.079967 -0.309597 0.309117 0.008879 0.004524 0.000349 2 C -0.223212 0.198947 0.812931 -0.006848 0.003518 0.000450 3 O -0.005757 -0.028227 -0.155993 0.000386 0.000019 0.000007 4 C -0.412448 0.131194 -1.071465 -0.071760 0.026331 0.003690 5 C 0.218771 -0.893366 -0.439437 0.003683 0.006439 0.014792 6 C 0.461884 0.480528 -0.649994 -0.000576 0.009002 -0.062556 7 C 5.326363 0.178038 0.334799 0.018641 -0.065236 0.421832 8 C 0.178038 7.130914 -1.038822 -0.052888 0.379372 -0.047759 9 C 0.334799 -1.038822 8.084503 0.422127 -0.027033 0.005254 10 H 0.018641 -0.052888 0.422127 0.585231 -0.005910 -0.000424 11 H -0.065236 0.379372 -0.027033 -0.005910 0.588868 -0.005687 12 H 0.421832 -0.047759 0.005254 -0.000424 -0.005687 0.586281 13 H -0.067990 0.014566 -0.002511 0.000114 -0.000393 -0.005741 14 H 0.015555 -0.006946 0.021069 -0.000364 0.000099 -0.000333 15 C -0.043608 0.225173 0.239559 -0.001659 0.000135 0.000010 16 C 0.001905 -0.083896 -0.059410 0.000464 0.000098 0.000001 17 C -0.000270 -0.000651 0.003396 -0.000571 0.000001 0.000000 18 H 0.000000 0.000010 0.000151 0.000000 0.000000 -0.000000 19 H -0.000002 0.000018 -0.000003 0.000000 -0.000000 0.000000 20 H 0.000000 0.000003 -0.000047 0.000000 -0.000000 0.000000 21 O 0.000502 -0.004991 -0.010705 -0.000137 0.000001 -0.000000 22 C 0.000463 0.009401 0.009657 0.000144 -0.000009 -0.000000 23 C 0.000268 -0.010912 -0.019432 0.000604 0.000015 -0.000000 24 O -0.000133 0.000402 -0.003182 -0.000182 0.000001 -0.000000 25 H 0.000021 0.000673 0.000660 0.000010 -0.000000 0.000000 26 H -0.000004 -0.000009 0.000006 -0.000002 0.000000 -0.000000 27 H -0.000231 0.005420 0.003053 0.000302 -0.000002 0.000000 28 H 0.000002 -0.000228 -0.000648 -0.000007 0.000000 -0.000000 29 H 0.000089 0.000158 0.003558 0.000004 0.000000 -0.000000 30 H 0.000008 0.001213 0.006663 0.000002 0.000000 -0.000000 31 H 0.000937 -0.008430 -0.009801 -0.000341 0.000002 0.000000 32 H 0.000281 -0.001601 -0.008262 -0.000333 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000833 0.037656 0.426016 0.178739 -0.219710 0.003120 2 C 0.005344 0.039351 -1.723678 -0.511238 0.270843 0.004400 3 O 0.000165 0.010630 -0.166144 0.023005 -0.002856 -0.000015 4 C 0.010744 -0.058545 -2.154407 0.076424 0.029082 0.000082 5 C -0.032275 0.418727 -0.860561 0.103436 0.017806 0.000025 6 C 0.407858 -0.136824 -0.160437 0.005888 0.003640 0.000002 7 C -0.067990 0.015555 -0.043608 0.001905 -0.000270 0.000000 8 C 0.014566 -0.006946 0.225173 -0.083896 -0.000651 0.000010 9 C -0.002511 0.021069 0.239559 -0.059410 0.003396 0.000151 10 H 0.000114 -0.000364 -0.001659 0.000464 -0.000571 0.000000 11 H -0.000393 0.000099 0.000135 0.000098 0.000001 0.000000 12 H -0.005741 -0.000333 0.000010 0.000001 0.000000 -0.000000 13 H 0.585624 -0.005550 0.000064 0.000005 0.000000 0.000000 14 H -0.005550 0.536756 0.005610 0.000011 -0.000031 0.000000 15 C 0.000064 0.005610 11.822847 -1.102285 -0.498200 0.057671 16 C 0.000005 0.000011 -1.102285 7.869565 -0.448125 -0.104712 17 C 0.000000 -0.000031 -0.498200 -0.448125 6.431810 0.428343 18 H 0.000000 0.000000 0.057671 -0.104712 0.428343 0.565142 19 H -0.000000 0.000000 0.015101 -0.045194 0.397536 -0.025785 20 H -0.000000 0.000000 -0.030557 0.047599 0.362955 -0.023857 21 O -0.000000 0.000000 -0.211788 0.306676 -0.086548 -0.008228 22 C 0.000000 0.000005 0.027621 -0.389857 -0.017022 -0.010262 23 C 0.000000 0.000013 -0.152383 -0.162349 -0.193239 0.001470 24 O 0.000000 0.000000 -0.238907 0.396368 -0.095035 -0.006968 25 H -0.000000 0.000000 0.022202 -0.007309 -0.006671 -0.000030 26 H -0.000000 -0.000000 0.001615 -0.027786 0.046603 0.000835 27 H 0.000000 0.000000 0.099045 0.005541 -0.017238 -0.000061 28 H 0.000000 -0.000000 -0.028175 -0.016301 0.010508 0.000092 29 H 0.000000 -0.000007 0.377687 -0.051977 -0.009372 0.000014 30 H 0.000000 -0.000006 0.435071 -0.086294 0.002689 0.000134 31 H -0.000000 0.000013 -0.078775 0.002733 -0.008795 0.000010 32 H -0.000000 0.000010 -0.077876 0.010639 0.002049 0.000009 19 20 21 22 23 24 1 C -0.003161 -0.001947 0.115998 0.075254 0.232098 -0.040320 2 C 0.001807 -0.009982 -0.025222 0.017228 -0.057690 0.104695 3 O 0.000008 0.000040 -0.000115 -0.000701 -0.000403 -0.000895 4 C -0.000397 -0.000680 0.043649 0.000422 0.024372 0.030528 5 C 0.000008 -0.000172 0.002024 -0.003105 0.000555 0.002470 6 C 0.000008 -0.000012 -0.000778 -0.000530 -0.000873 0.000558 7 C -0.000002 0.000000 0.000502 0.000463 0.000268 -0.000133 8 C 0.000018 0.000003 -0.004991 0.009401 -0.010912 0.000402 9 C -0.000003 -0.000047 -0.010705 0.009657 -0.019432 -0.003182 10 H 0.000000 0.000000 -0.000137 0.000144 0.000604 -0.000182 11 H -0.000000 -0.000000 0.000001 -0.000009 0.000015 0.000001 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000005 0.000013 0.000000 15 C 0.015101 -0.030557 -0.211788 0.027621 -0.152383 -0.238907 16 C -0.045194 0.047599 0.306676 -0.389857 -0.162349 0.396368 17 C 0.397536 0.362955 -0.086548 -0.017022 -0.193239 -0.095035 18 H -0.025785 -0.023857 -0.008228 -0.010262 0.001470 -0.006968 19 H 0.550529 -0.030718 0.009930 0.000745 0.000706 -0.006239 20 H -0.030718 0.536207 -0.001958 0.000040 0.003638 0.010189 21 O 0.009930 -0.001958 8.141057 0.251175 -0.060989 -0.020738 22 C 0.000745 0.000040 0.251175 5.129324 0.117118 -0.063194 23 C 0.000706 0.003638 -0.060989 0.117118 5.243918 0.237940 24 O -0.006239 0.010189 -0.020738 -0.063194 0.237940 8.089020 25 H -0.000081 0.000053 0.008699 -0.027334 0.417596 -0.039881 26 H 0.000584 -0.000491 -0.010123 -0.058639 0.415174 -0.062673 27 H 0.000121 0.000055 -0.075814 0.433558 -0.067358 -0.009470 28 H -0.000066 -0.000132 -0.037070 0.417046 -0.019479 0.009695 29 H 0.000559 0.000095 0.007990 -0.002695 0.005202 -0.003517 30 H 0.000366 0.000309 -0.004935 0.005198 -0.002240 0.007598 31 H -0.000023 0.000019 -0.001135 -0.001806 0.000420 0.001909 32 H 0.000033 -0.000026 0.000064 0.003084 -0.005696 -0.003806 25 26 27 28 29 30 1 C -0.005285 0.004360 -0.044556 0.009743 -0.080382 -0.103213 2 C -0.004719 0.009744 0.001421 0.003464 0.068018 0.064911 3 O 0.000003 -0.000005 -0.000023 -0.000000 0.001784 0.001666 4 C -0.002330 0.000922 -0.015691 0.001245 0.017546 0.007873 5 C -0.000201 0.000099 -0.001659 0.000102 0.003416 0.001081 6 C -0.000017 0.000010 0.000099 0.000005 0.000431 0.000417 7 C 0.000021 -0.000004 -0.000231 0.000002 0.000089 0.000008 8 C 0.000673 -0.000009 0.005420 -0.000228 0.000158 0.001213 9 C 0.000660 0.000006 0.003053 -0.000648 0.003558 0.006663 10 H 0.000010 -0.000002 0.000302 -0.000007 0.000004 0.000002 11 H -0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000006 15 C 0.022202 0.001615 0.099045 -0.028175 0.377687 0.435071 16 C -0.007309 -0.027786 0.005541 -0.016301 -0.051977 -0.086294 17 C -0.006671 0.046603 -0.017238 0.010508 -0.009372 0.002689 18 H -0.000030 0.000835 -0.000061 0.000092 0.000014 0.000134 19 H -0.000081 0.000584 0.000121 -0.000066 0.000559 0.000366 20 H 0.000053 -0.000491 0.000055 -0.000132 0.000095 0.000309 21 O 0.008699 -0.010123 -0.075814 -0.037070 0.007990 -0.004935 22 C -0.027334 -0.058639 0.433558 0.417046 -0.002695 0.005198 23 C 0.417596 0.415174 -0.067358 -0.019479 0.005202 -0.002240 24 O -0.039881 -0.062673 -0.009470 0.009695 -0.003517 0.007598 25 H 0.583118 -0.049120 -0.007712 0.004491 -0.000050 0.000013 26 H -0.049120 0.620588 0.006599 -0.008222 0.000036 0.000077 27 H -0.007712 0.006599 0.639502 -0.057284 -0.000096 -0.000048 28 H 0.004491 -0.008222 -0.057284 0.602951 0.000063 -0.000016 29 H -0.000050 0.000036 -0.000096 0.000063 0.555131 -0.034967 30 H 0.000013 0.000077 -0.000048 -0.000016 -0.034967 0.554813 31 H -0.000084 0.000024 0.000932 0.000011 0.007732 -0.005998 32 H 0.000247 0.000013 -0.000266 -0.000045 -0.006064 0.007871 31 32 1 C 0.435640 0.397094 2 C -0.043544 -0.023606 3 O -0.000990 -0.001133 4 C 0.032135 0.028201 5 C 0.011423 0.012387 6 C -0.001330 0.000254 7 C 0.000937 0.000281 8 C -0.008430 -0.001601 9 C -0.009801 -0.008262 10 H -0.000341 -0.000333 11 H 0.000002 -0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000013 0.000010 15 C -0.078775 -0.077876 16 C 0.002733 0.010639 17 C -0.008795 0.002049 18 H 0.000010 0.000009 19 H -0.000023 0.000033 20 H 0.000019 -0.000026 21 O -0.001135 0.000064 22 C -0.001806 0.003084 23 C 0.000420 -0.005696 24 O 0.001909 -0.003806 25 H -0.000084 0.000247 26 H 0.000024 0.000013 27 H 0.000932 -0.000266 28 H 0.000011 -0.000045 29 H 0.007732 -0.006064 30 H -0.005998 0.007871 31 H 0.563371 -0.045292 32 H -0.045292 0.562399 Mulliken charges: 1 1 C -0.070286 2 C -0.107757 3 O -0.459241 4 C 0.855848 5 C 0.244180 6 C -0.190791 7 C -0.081503 8 C -0.267709 9 C -0.759760 10 H 0.101409 11 H 0.085845 12 H 0.089831 13 H 0.089144 14 H 0.123100 15 C -0.225988 16 C 0.067637 17 C -0.402929 18 H 0.118409 19 H 0.133609 20 H 0.139375 21 O -0.326492 22 C 0.077673 23 C 0.051936 24 O -0.296235 25 H 0.113036 26 H 0.109784 27 H 0.101861 28 H 0.108252 29 H 0.139614 30 H 0.139746 31 H 0.149032 32 H 0.149371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228117 2 C -0.107757 3 O -0.459241 4 C 0.855848 5 C 0.367280 6 C -0.101647 7 C 0.008328 8 C -0.181864 9 C -0.658351 15 C 0.053372 16 C 0.067637 17 C -0.011535 21 O -0.326492 22 C 0.287786 23 C 0.274756 24 O -0.296235 APT charges: 1 1 C -0.117487 2 C 1.028745 3 O -0.753303 4 C -0.296846 5 C -0.008063 6 C -0.059676 7 C 0.006815 8 C -0.077068 9 C -0.000583 10 H 0.046583 11 H 0.030364 12 H 0.033638 13 H 0.028132 14 H 0.083075 15 C 0.021402 16 C 0.886145 17 C -0.062025 18 H -0.018205 19 H 0.002179 20 H 0.007368 21 O -0.743008 22 C 0.428446 23 C 0.425482 24 O -0.748203 25 H -0.007331 26 H -0.064735 27 H -0.061183 28 H -0.030864 29 H -0.004625 30 H -0.002937 31 H 0.012959 32 H 0.014809 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.089719 2 C 1.028745 3 O -0.753303 4 C -0.296846 5 C 0.075012 6 C -0.031544 7 C 0.040454 8 C -0.046704 9 C 0.046001 15 C 0.013840 16 C 0.886145 17 C -0.070685 21 O -0.743008 22 C 0.336399 23 C 0.353416 24 O -0.748203 Electronic spatial extent (au): = 5115.2882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3364 Y= 3.6071 Z= 0.1382 Tot= 3.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.1384 YY= -93.6752 ZZ= -102.0269 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8084 YY= -1.7284 ZZ= -10.0801 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4487 YYY= 31.1777 ZZZ= 0.4479 XYY= 21.9150 XXY= 18.2246 XXZ= 2.5421 XZZ= 11.4209 YZZ= -3.9238 YYZ= 0.5062 XYZ= 0.9753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5087.3577 YYYY= -1065.0850 ZZZZ= -280.7181 XXXY= 69.3479 XXXZ= 8.0320 YYYX= 3.7051 YYYZ= 2.0298 ZZZX= 0.8742 ZZZY= 1.8894 XXYY= -1008.2127 XXZZ= -1079.3526 YYZZ= -213.7524 XXYZ= 1.8667 YYXZ= 0.6431 ZZXY= 17.5380 N-N= 1.073719767591D+03 E-N=-3.852309726979D+03 KE= 7.279207800310D+02 Exact polarizability: 205.167 -8.275 170.738 0.426 0.008 108.686 Approx polarizability: 263.993 -9.396 278.403 -0.346 0.122 175.239 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 --- -5.0769 -3.6241 -1.0543 -0.0007 -0.0005 -0.0004 Low frequencies --- 21.8499 29.7532 48.7530 Diagonal vibrational polarizability: 54.4554876 13.9579447 57.8564611 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 -- 21.8489 29.7506 48.7507 Red. masses -- 3.9653 4.6849 3.5173 Frc consts -- 0.0011 0.0024 0.0049 IR Inten -- 0.2243 0.7849 1.0761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 0.00 0.00 0.14 -0.03 0.08 0.02 2 6 -0.00 0.00 -0.03 0.00 0.00 0.16 -0.02 0.06 0.01 3 8 -0.00 0.00 -0.13 0.00 0.00 0.24 0.01 0.05 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.05 0.01 0.00 5 6 -0.00 -0.00 -0.17 0.00 -0.00 -0.13 -0.02 -0.04 0.01 6 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.24 -0.05 -0.08 0.01 7 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.17 -0.10 -0.08 -0.01 8 6 -0.00 -0.00 0.22 -0.00 -0.00 0.03 -0.13 -0.04 -0.01 9 6 -0.00 -0.00 0.19 -0.00 0.00 0.13 -0.10 0.01 -0.01 10 1 -0.00 0.00 0.33 -0.00 0.00 0.28 -0.12 0.05 -0.01 11 1 -0.00 -0.00 0.37 -0.00 -0.00 0.09 -0.17 -0.04 -0.02 12 1 -0.00 -0.00 0.07 -0.00 -0.00 -0.25 -0.12 -0.12 -0.01 13 1 -0.00 -0.00 -0.28 -0.00 -0.00 -0.39 -0.02 -0.12 0.01 14 1 -0.00 -0.00 -0.31 0.00 -0.00 -0.18 0.02 -0.03 0.02 15 6 -0.00 0.00 0.09 0.00 0.00 0.04 -0.04 0.07 -0.01 16 6 -0.00 0.00 0.05 -0.00 0.00 -0.05 -0.02 0.03 -0.00 17 6 -0.00 -0.00 0.15 -0.01 0.00 -0.20 -0.06 -0.03 -0.01 18 1 -0.00 0.00 0.10 -0.00 -0.00 -0.25 -0.03 -0.07 -0.02 19 1 -0.01 0.08 0.22 0.06 -0.04 -0.23 -0.08 -0.02 0.00 20 1 0.01 -0.09 0.20 -0.09 0.05 -0.23 -0.09 -0.04 -0.00 21 8 0.01 -0.10 -0.03 -0.10 0.05 -0.01 0.01 0.03 0.00 22 6 0.03 -0.06 -0.14 -0.07 0.03 0.03 0.30 -0.02 -0.01 23 6 0.00 0.06 -0.12 0.07 -0.04 -0.02 0.21 -0.08 0.01 24 8 -0.02 0.10 -0.02 0.10 -0.05 -0.01 0.02 0.02 -0.01 25 1 -0.00 0.12 -0.20 0.13 -0.07 0.04 0.30 -0.03 -0.01 26 1 -0.00 0.06 -0.09 0.07 -0.04 -0.13 0.19 -0.24 0.06 27 1 0.04 -0.05 -0.21 -0.07 0.03 0.14 0.43 0.18 -0.06 28 1 0.05 -0.13 -0.17 -0.13 0.07 -0.02 0.42 -0.19 0.01 29 1 0.00 0.04 0.12 0.07 -0.02 0.03 -0.04 0.05 -0.02 30 1 -0.00 -0.03 0.12 -0.06 0.02 0.03 -0.06 0.09 -0.02 31 1 0.03 0.01 0.07 -0.03 0.05 0.17 -0.04 0.10 0.04 32 1 -0.04 -0.01 0.07 0.03 -0.05 0.17 -0.03 0.06 0.04 4 5 6 A A A Frequencies -- 63.2451 85.0011 120.5536 Red. masses -- 4.4613 3.7718 2.4857 Frc consts -- 0.0105 0.0161 0.0213 IR Inten -- 1.2765 6.7796 1.7695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.23 0.03 0.12 -0.09 0.02 0.02 0.19 2 6 -0.00 -0.01 0.03 0.03 0.11 -0.02 0.01 0.03 0.06 3 8 -0.00 -0.01 0.26 0.05 0.11 0.03 0.01 0.03 -0.07 4 6 0.00 -0.00 0.01 -0.00 0.07 -0.02 0.01 0.02 0.09 5 6 -0.00 0.00 -0.06 0.04 -0.00 -0.02 0.02 0.00 0.08 6 6 0.00 0.00 -0.07 -0.00 -0.08 -0.00 0.01 -0.02 -0.01 7 6 0.00 0.00 0.02 -0.08 -0.08 0.02 -0.01 -0.02 -0.09 8 6 0.01 0.00 0.10 -0.12 -0.01 0.03 -0.02 0.00 -0.05 9 6 0.00 -0.00 0.09 -0.08 0.06 0.00 -0.01 0.02 0.05 10 1 0.01 -0.01 0.15 -0.11 0.11 0.00 -0.02 0.03 0.07 11 1 0.01 0.00 0.17 -0.19 -0.01 0.05 -0.04 0.00 -0.10 12 1 0.01 0.01 0.02 -0.11 -0.13 0.04 -0.02 -0.03 -0.18 13 1 -0.00 0.01 -0.13 0.03 -0.13 -0.01 0.02 -0.03 -0.02 14 1 -0.00 0.00 -0.11 0.10 -0.00 -0.04 0.03 0.00 0.12 15 6 0.00 -0.01 -0.21 -0.01 0.06 0.01 0.00 0.00 -0.14 16 6 -0.00 0.00 -0.05 0.06 -0.05 0.01 0.01 -0.02 -0.04 17 6 0.01 0.01 0.09 -0.03 -0.16 0.02 0.01 -0.03 0.04 18 1 0.00 0.02 0.19 0.01 -0.23 0.07 0.01 -0.03 0.02 19 1 -0.08 0.02 0.09 -0.13 -0.18 -0.01 -0.01 0.02 0.08 20 1 0.12 0.00 0.09 -0.05 -0.12 -0.00 0.02 -0.09 0.07 21 8 0.13 0.01 -0.04 0.17 -0.06 0.00 0.10 -0.02 -0.04 22 6 0.10 0.01 -0.00 -0.17 -0.02 0.04 0.00 -0.01 -0.02 23 6 -0.10 -0.00 0.07 -0.01 0.01 -0.02 -0.09 0.01 0.01 24 8 -0.15 -0.01 -0.04 0.13 -0.06 0.02 -0.05 -0.02 -0.03 25 1 -0.20 -0.01 0.03 -0.01 -0.03 0.02 -0.18 -0.00 -0.01 26 1 -0.11 0.00 0.22 0.01 0.10 -0.14 -0.09 0.07 0.09 27 1 0.12 0.03 -0.13 -0.33 -0.26 0.16 -0.02 -0.05 -0.09 28 1 0.20 -0.01 0.11 -0.35 0.20 -0.02 0.03 0.02 0.03 29 1 -0.07 -0.06 -0.26 -0.08 0.13 0.06 0.04 -0.23 -0.31 30 1 0.07 0.05 -0.26 -0.03 -0.00 0.06 -0.06 0.23 -0.31 31 1 -0.10 -0.11 -0.31 0.04 0.02 -0.16 -0.03 0.27 0.37 32 1 0.10 0.10 -0.31 0.04 0.20 -0.15 0.07 -0.22 0.38 7 8 9 A A A Frequencies -- 159.7237 181.1917 211.6721 Red. masses -- 3.4146 3.6959 4.9457 Frc consts -- 0.0513 0.0715 0.1306 IR Inten -- 0.1672 3.7755 2.0072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.17 -0.09 -0.01 0.03 0.04 -0.15 0.00 2 6 -0.01 -0.01 0.02 -0.06 -0.11 0.00 -0.07 -0.04 0.00 3 8 -0.01 -0.01 -0.13 -0.03 -0.11 0.01 -0.21 -0.04 -0.00 4 6 -0.01 -0.01 0.22 -0.07 -0.11 -0.01 -0.07 0.05 -0.00 5 6 -0.01 -0.00 0.18 -0.12 -0.03 -0.01 -0.09 0.05 -0.00 6 6 -0.01 0.01 -0.03 -0.08 0.07 0.00 -0.11 0.03 0.00 7 6 0.00 0.01 -0.20 0.02 0.07 0.01 -0.14 0.03 0.00 8 6 0.01 -0.00 -0.03 0.07 -0.02 -0.00 -0.14 0.03 0.00 9 6 0.00 -0.01 0.19 0.02 -0.11 -0.01 -0.12 0.05 -0.00 10 1 0.01 -0.02 0.26 0.05 -0.17 -0.01 -0.13 0.08 -0.00 11 1 0.02 -0.00 -0.12 0.16 -0.01 0.00 -0.15 0.03 0.00 12 1 0.01 0.02 -0.43 0.06 0.14 0.02 -0.15 0.01 0.00 13 1 -0.01 0.02 -0.11 -0.12 0.14 0.01 -0.09 -0.00 0.00 14 1 -0.02 -0.00 0.23 -0.21 -0.03 -0.01 -0.09 0.05 -0.00 15 6 -0.00 0.01 0.03 -0.01 0.09 -0.07 0.13 -0.10 0.01 16 6 -0.00 0.01 0.00 0.02 0.07 -0.00 0.14 -0.02 -0.00 17 6 -0.01 0.00 -0.00 -0.07 -0.06 0.07 0.27 0.12 -0.01 18 1 -0.00 -0.01 0.07 -0.02 -0.16 0.14 0.17 0.28 -0.02 19 1 -0.05 -0.05 -0.05 -0.22 -0.06 0.07 0.40 0.12 -0.01 20 1 0.02 0.06 -0.04 -0.07 -0.06 0.07 0.36 0.12 -0.01 21 8 0.00 0.01 0.01 0.18 0.06 -0.01 0.11 -0.02 0.00 22 6 0.00 0.01 0.01 -0.04 0.08 0.04 0.03 -0.00 -0.00 23 6 0.03 -0.00 0.00 0.15 0.03 -0.05 0.03 0.04 0.01 24 8 0.01 0.01 0.00 0.08 0.08 -0.01 0.12 -0.02 0.00 25 1 0.06 -0.00 0.01 0.32 0.03 0.02 -0.06 0.01 -0.00 26 1 0.03 -0.03 -0.02 0.14 -0.08 -0.21 0.04 0.13 0.03 27 1 -0.00 0.00 0.04 -0.16 -0.09 0.21 0.00 -0.06 -0.02 28 1 -0.01 0.02 0.00 -0.21 0.26 -0.03 0.01 0.03 0.00 29 1 -0.04 0.15 0.13 0.01 -0.01 -0.14 0.18 -0.10 0.01 30 1 0.05 -0.13 0.13 0.02 0.17 -0.13 0.18 -0.11 0.01 31 1 -0.05 -0.24 -0.35 -0.16 0.06 0.09 0.05 -0.14 0.00 32 1 0.01 0.22 -0.35 -0.13 -0.09 0.09 0.05 -0.14 -0.01 10 11 12 A A A Frequencies -- 220.8154 227.3379 304.3975 Red. masses -- 1.9053 1.1237 5.1204 Frc consts -- 0.0547 0.0342 0.2795 IR Inten -- 3.3390 0.8159 5.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.01 -0.01 0.02 0.02 0.16 -0.01 2 6 0.01 0.02 -0.01 0.01 0.01 0.00 0.04 0.05 -0.00 3 8 -0.01 0.02 0.00 -0.01 0.01 0.00 0.31 0.05 0.00 4 6 0.02 0.03 0.00 0.01 0.01 -0.00 -0.11 -0.12 0.00 5 6 0.04 0.01 0.01 0.02 0.00 -0.00 -0.19 -0.03 0.00 6 6 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.14 0.10 0.00 7 6 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.05 0.11 -0.00 8 6 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 9 6 -0.00 0.03 0.01 0.00 0.01 -0.00 -0.06 -0.13 0.00 10 1 -0.01 0.05 0.01 -0.00 0.02 -0.00 -0.02 -0.19 0.00 11 1 -0.04 0.01 -0.00 -0.02 0.00 -0.00 0.12 -0.00 0.00 12 1 -0.01 -0.04 -0.02 -0.01 -0.02 0.01 -0.01 0.18 -0.00 13 1 0.04 -0.04 -0.00 0.02 -0.02 0.00 -0.19 0.18 -0.00 14 1 0.07 0.01 0.01 0.03 0.01 -0.00 -0.32 -0.04 0.00 15 6 0.00 -0.04 -0.08 0.00 -0.02 -0.01 -0.02 0.04 -0.02 16 6 -0.02 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.06 0.01 17 6 0.04 0.07 0.10 0.02 0.03 0.02 0.16 0.11 0.01 18 1 0.00 0.14 -0.15 -0.00 0.01 0.58 0.04 0.31 0.06 19 1 0.17 0.30 0.30 -0.25 -0.33 -0.29 0.29 0.09 0.00 20 1 -0.01 -0.19 0.26 0.33 0.43 -0.23 0.32 0.13 -0.00 21 8 -0.06 0.00 -0.00 -0.01 -0.01 -0.00 -0.06 -0.07 -0.00 22 6 -0.09 -0.00 0.04 -0.02 -0.01 -0.00 -0.02 -0.09 -0.01 23 6 0.12 -0.10 -0.05 0.03 -0.03 -0.03 -0.02 -0.07 -0.00 24 8 -0.06 0.01 -0.01 -0.04 0.02 -0.01 0.01 -0.08 0.02 25 1 0.39 -0.08 0.04 0.13 -0.01 -0.01 -0.03 -0.07 -0.01 26 1 0.10 -0.33 -0.24 0.03 -0.12 -0.09 -0.01 -0.04 -0.00 27 1 -0.14 -0.06 0.25 -0.03 -0.02 0.05 -0.01 -0.07 -0.01 28 1 -0.23 0.09 -0.05 -0.06 0.01 -0.03 -0.02 -0.10 -0.01 29 1 -0.03 -0.13 -0.14 0.00 -0.03 -0.02 -0.11 0.01 -0.04 30 1 0.03 0.06 -0.15 0.01 -0.00 -0.02 -0.08 0.07 -0.04 31 1 0.02 0.01 -0.01 0.01 0.02 0.04 0.05 0.15 -0.01 32 1 0.06 -0.04 -0.01 0.02 -0.04 0.04 0.06 0.14 -0.00 13 14 15 A A A Frequencies -- 328.1198 393.6453 400.6886 Red. masses -- 3.2439 3.3275 3.1534 Frc consts -- 0.2058 0.3038 0.2983 IR Inten -- 3.7830 4.1993 3.4421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.10 -0.10 0.03 0.08 -0.09 -0.03 2 6 -0.00 -0.01 -0.03 0.08 -0.04 0.03 0.06 -0.04 -0.03 3 8 -0.02 -0.01 0.01 0.13 -0.04 -0.01 0.12 -0.04 0.01 4 6 0.00 0.00 -0.00 0.01 0.00 0.02 0.02 0.01 -0.02 5 6 0.00 0.00 0.01 -0.03 0.05 -0.02 -0.02 0.05 0.02 6 6 0.00 -0.00 0.00 -0.05 0.05 -0.00 -0.03 0.04 0.00 7 6 -0.00 -0.00 -0.01 -0.09 0.05 0.02 -0.08 0.04 -0.02 8 6 -0.00 -0.00 0.01 -0.08 0.02 -0.01 -0.07 0.02 0.02 9 6 0.00 0.00 0.01 -0.06 0.02 -0.01 -0.05 0.02 0.01 10 1 -0.00 0.00 0.02 -0.08 0.05 -0.02 -0.07 0.06 0.02 11 1 -0.00 -0.00 0.01 -0.05 0.02 -0.03 -0.05 0.02 0.05 12 1 -0.00 -0.00 -0.04 -0.10 0.04 0.04 -0.08 0.03 -0.06 13 1 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.02 0.01 0.01 14 1 0.01 0.00 0.02 -0.07 0.05 -0.04 -0.05 0.05 0.05 15 6 0.01 0.00 -0.16 0.10 -0.09 0.04 0.07 -0.08 -0.04 16 6 0.02 0.00 0.07 0.03 0.01 -0.11 0.01 0.02 0.14 17 6 -0.02 -0.05 0.09 -0.05 -0.12 0.11 -0.06 -0.06 -0.13 18 1 0.01 -0.11 0.25 0.05 -0.31 0.28 0.03 -0.19 -0.35 19 1 -0.16 -0.08 0.06 -0.39 0.01 0.21 0.09 -0.21 -0.25 20 1 0.06 -0.02 0.07 0.04 -0.27 0.20 -0.41 0.11 -0.22 21 8 -0.21 -0.00 0.08 -0.09 0.12 -0.06 0.03 -0.05 0.09 22 6 -0.01 -0.01 -0.05 0.00 0.11 0.02 -0.01 -0.02 -0.01 23 6 0.01 0.09 -0.03 -0.02 -0.00 0.01 0.03 0.06 -0.02 24 8 0.22 -0.02 0.08 -0.00 -0.03 -0.10 -0.11 0.14 0.07 25 1 -0.13 0.08 -0.07 -0.04 -0.07 0.08 0.16 0.13 -0.06 26 1 0.03 0.29 -0.01 -0.01 0.01 0.02 0.01 -0.09 -0.06 27 1 0.08 0.12 -0.12 0.04 0.16 0.03 -0.03 -0.05 -0.01 28 1 0.06 -0.17 -0.08 0.04 0.09 0.06 -0.05 -0.04 -0.07 29 1 -0.12 -0.30 -0.39 0.24 0.08 0.16 0.01 -0.26 -0.17 30 1 0.14 0.29 -0.40 0.06 -0.25 0.16 0.21 0.10 -0.18 31 1 -0.04 0.05 -0.03 0.13 -0.12 0.01 0.12 -0.05 0.00 32 1 0.03 -0.07 -0.03 0.14 -0.06 -0.00 0.10 -0.12 -0.00 16 17 18 A A A Frequencies -- 411.9148 429.2697 482.3588 Red. masses -- 2.8445 3.1665 5.1429 Frc consts -- 0.2844 0.3438 0.7050 IR Inten -- 0.0685 1.1637 14.1471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.17 0.04 -0.00 2 6 -0.00 0.00 -0.04 0.00 -0.00 0.20 -0.03 0.21 0.00 3 8 -0.00 0.00 0.01 0.00 -0.00 -0.08 -0.18 0.24 0.00 4 6 -0.00 -0.00 -0.03 0.00 0.00 0.24 -0.11 -0.07 0.00 5 6 0.00 -0.00 0.22 0.00 0.00 -0.05 -0.12 -0.14 0.00 6 6 0.00 -0.00 -0.18 -0.00 0.00 -0.15 -0.06 -0.04 -0.00 7 6 0.00 -0.00 -0.03 -0.00 0.00 0.20 0.10 -0.02 0.00 8 6 0.00 -0.00 0.21 -0.00 0.00 -0.09 0.11 -0.06 -0.00 9 6 0.00 -0.00 -0.18 -0.00 0.00 -0.12 0.03 -0.14 0.00 10 1 0.00 -0.00 -0.44 -0.00 0.00 -0.37 0.12 -0.28 -0.00 11 1 0.00 -0.00 0.46 -0.00 0.00 -0.23 0.15 -0.06 -0.00 12 1 0.00 -0.00 -0.07 -0.00 0.00 0.43 0.14 0.05 0.00 13 1 -0.00 -0.00 -0.40 -0.00 -0.00 -0.38 -0.14 0.08 -0.00 14 1 0.00 -0.00 0.50 -0.00 0.00 -0.21 -0.14 -0.14 -0.00 15 6 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.11 -0.10 0.00 16 6 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.08 -0.01 0.02 17 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.05 -0.13 -0.01 18 1 0.00 0.00 0.02 -0.00 -0.00 -0.04 0.16 -0.31 -0.04 19 1 -0.01 0.01 0.02 0.03 -0.02 -0.04 -0.05 -0.15 -0.03 20 1 0.02 -0.01 0.02 -0.04 0.03 -0.03 -0.10 -0.12 -0.01 21 8 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.06 0.04 0.03 22 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.01 23 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.03 -0.01 24 8 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.09 0.07 -0.03 25 1 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.08 0.03 0.02 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.07 -0.04 27 1 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.08 0.01 28 1 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.02 -0.01 29 1 0.01 0.03 0.03 -0.02 -0.08 -0.09 0.11 -0.10 -0.00 30 1 -0.01 -0.02 0.03 0.02 0.08 -0.09 0.12 -0.08 -0.02 31 1 0.03 0.05 0.04 -0.14 -0.23 -0.17 0.33 0.03 -0.00 32 1 -0.04 -0.04 0.04 0.14 0.22 -0.18 0.33 0.04 -0.01 19 20 21 A A A Frequencies -- 567.5378 584.3981 626.6483 Red. masses -- 4.3698 2.1019 5.6923 Frc consts -- 0.8293 0.4229 1.3170 IR Inten -- 10.7955 7.3880 11.7482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 -0.00 -0.00 0.00 0.07 0.19 0.09 0.00 2 6 0.01 -0.10 -0.01 0.00 -0.00 0.22 0.14 -0.03 0.00 3 8 -0.06 -0.11 0.00 -0.00 -0.00 -0.07 -0.16 -0.02 -0.00 4 6 0.04 -0.00 0.01 0.00 -0.00 -0.14 0.12 -0.04 -0.00 5 6 0.03 0.04 0.00 0.00 0.00 -0.04 -0.01 0.13 -0.00 6 6 0.02 0.02 -0.00 0.00 0.00 0.06 -0.08 0.05 0.00 7 6 -0.03 0.01 0.00 -0.00 -0.00 -0.09 -0.13 0.03 -0.00 8 6 -0.02 -0.00 -0.00 -0.00 0.00 0.07 -0.00 -0.18 0.00 9 6 -0.00 0.01 0.00 -0.00 0.00 -0.05 0.05 -0.09 -0.00 10 1 -0.04 0.06 -0.00 -0.00 0.00 0.11 -0.02 0.02 0.00 11 1 -0.01 -0.00 -0.01 0.00 0.00 0.30 0.09 -0.18 0.00 12 1 -0.04 -0.00 0.00 -0.00 -0.00 -0.08 -0.06 0.15 -0.00 13 1 0.04 -0.02 -0.01 0.00 -0.00 0.29 -0.01 -0.07 0.00 14 1 0.02 0.04 -0.01 0.00 0.00 0.15 -0.11 0.12 0.00 15 6 0.06 0.23 0.00 0.00 0.00 -0.01 0.20 0.20 -0.01 16 6 0.17 -0.02 0.02 0.00 -0.00 0.00 0.01 0.12 -0.01 17 6 0.25 -0.21 -0.01 0.00 -0.00 0.00 -0.17 0.14 0.01 18 1 0.35 -0.37 -0.05 0.01 -0.01 0.01 -0.09 -0.00 0.01 19 1 0.19 -0.24 -0.04 0.00 -0.01 -0.00 -0.29 0.15 0.01 20 1 0.13 -0.20 -0.02 0.01 -0.00 -0.00 -0.26 0.14 0.01 21 8 -0.12 0.01 0.04 0.00 0.00 -0.00 -0.02 -0.05 -0.11 22 6 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.13 -0.03 23 6 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.05 -0.12 0.03 24 8 -0.13 0.04 -0.04 -0.00 -0.00 -0.00 0.01 -0.07 0.11 25 1 0.07 -0.02 0.03 0.00 -0.01 0.00 -0.02 -0.04 -0.05 26 1 -0.05 -0.16 -0.04 -0.00 -0.01 -0.01 -0.05 -0.12 0.02 27 1 0.01 0.06 -0.01 0.00 0.01 -0.01 -0.03 -0.13 -0.03 28 1 0.01 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 29 1 -0.04 0.21 -0.01 0.04 -0.14 -0.11 0.25 0.22 0.01 30 1 -0.02 0.23 0.01 -0.04 0.14 -0.11 0.23 0.19 0.00 31 1 -0.23 0.15 0.00 -0.22 -0.44 -0.27 0.11 0.09 -0.00 32 1 -0.25 0.13 0.01 0.21 0.44 -0.28 0.12 0.09 0.01 22 23 24 A A A Frequencies -- 634.7431 662.3340 691.8244 Red. masses -- 6.3076 2.3542 5.2364 Frc consts -- 1.4973 0.6085 1.4766 IR Inten -- 2.7363 2.3181 2.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.08 -0.00 2 6 0.05 -0.01 0.00 0.00 0.00 0.01 -0.10 -0.02 0.00 3 8 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.10 -0.03 -0.00 4 6 -0.04 -0.14 0.00 0.00 -0.00 -0.00 -0.18 0.11 0.00 5 6 0.10 -0.28 -0.00 0.00 0.00 -0.00 -0.12 -0.10 -0.00 6 6 0.32 0.10 -0.00 0.00 0.00 0.00 -0.11 -0.14 0.00 7 6 0.04 0.14 -0.00 -0.00 0.00 -0.00 0.19 -0.11 -0.00 8 6 -0.11 0.29 0.00 -0.00 -0.00 0.00 0.05 0.18 0.00 9 6 -0.30 -0.11 0.00 -0.00 -0.00 -0.00 0.05 0.20 -0.00 10 1 -0.22 -0.23 0.00 -0.00 -0.00 0.00 0.14 0.05 0.00 11 1 0.09 0.29 0.00 0.00 -0.00 0.01 -0.23 0.18 0.01 12 1 -0.15 -0.20 0.00 -0.00 0.00 -0.00 0.19 -0.12 -0.00 13 1 0.25 0.22 0.00 0.00 -0.00 0.01 -0.24 0.07 0.01 14 1 -0.09 -0.28 0.00 -0.00 0.00 0.00 0.11 -0.10 0.00 15 6 0.08 0.06 -0.00 0.00 0.00 -0.01 0.19 0.11 -0.01 16 6 0.01 0.04 -0.00 -0.00 0.00 -0.08 0.08 0.11 -0.01 17 6 -0.05 0.04 0.00 -0.01 -0.00 -0.01 -0.03 0.03 0.00 18 1 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.10 -0.19 -0.01 19 1 -0.10 0.05 0.00 -0.05 0.02 0.00 -0.20 0.04 -0.00 20 1 -0.09 0.04 0.00 0.04 -0.02 -0.00 -0.18 0.02 0.01 21 8 -0.01 -0.02 -0.04 -0.07 -0.09 -0.05 -0.04 -0.03 -0.11 22 6 -0.01 -0.04 -0.01 0.03 -0.13 0.12 -0.02 -0.10 -0.02 23 6 -0.02 -0.04 0.01 0.11 0.09 0.12 -0.03 -0.08 0.04 24 8 0.00 -0.02 0.04 -0.01 0.11 -0.09 -0.01 -0.02 0.11 25 1 -0.00 -0.01 -0.02 -0.27 0.13 -0.09 0.01 0.01 -0.05 26 1 -0.02 -0.04 0.01 0.12 0.28 0.52 -0.03 -0.11 0.04 27 1 -0.01 -0.04 -0.01 -0.08 -0.28 0.49 -0.02 -0.10 0.00 28 1 0.00 -0.02 0.02 -0.28 0.03 -0.12 -0.01 -0.02 0.05 29 1 0.10 0.07 0.00 0.02 0.01 -0.01 0.32 0.12 0.01 30 1 0.09 0.06 0.00 -0.01 0.00 -0.01 0.31 0.08 0.01 31 1 0.02 0.02 0.00 -0.01 0.00 -0.00 -0.08 -0.05 0.02 32 1 0.02 0.02 0.00 0.01 0.00 -0.00 -0.07 -0.07 -0.00 25 26 27 A A A Frequencies -- 703.6530 750.3297 780.1877 Red. masses -- 1.7932 1.5603 7.1886 Frc consts -- 0.5231 0.5176 2.5780 IR Inten -- 37.2145 13.6664 5.0937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.16 0.11 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.07 0.07 -0.08 0.01 3 8 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.10 -0.00 4 6 -0.00 -0.00 -0.11 0.00 -0.00 0.09 -0.04 0.02 -0.03 5 6 0.00 -0.00 0.09 0.00 0.00 -0.06 -0.07 -0.05 0.01 6 6 -0.00 -0.00 -0.14 0.00 0.00 0.01 -0.09 -0.06 -0.00 7 6 0.00 -0.00 0.07 -0.00 0.00 -0.08 0.07 -0.04 0.02 8 6 -0.00 0.00 -0.15 -0.00 -0.00 0.01 0.00 0.11 0.00 9 6 0.00 0.00 0.08 -0.00 -0.00 -0.08 0.01 0.09 0.01 10 1 0.00 0.00 0.53 -0.00 -0.00 0.14 0.04 0.04 -0.02 11 1 0.00 0.00 0.18 0.00 -0.00 0.43 -0.14 0.11 -0.09 12 1 0.00 0.00 0.60 -0.00 0.00 0.28 0.07 -0.05 -0.07 13 1 0.00 0.00 0.15 0.00 -0.00 0.37 -0.16 0.05 -0.08 14 1 0.00 0.00 0.49 -0.00 0.00 0.07 -0.01 -0.05 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.07 0.09 -0.02 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.01 -0.03 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.14 0.10 -0.00 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.24 0.27 0.02 19 1 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.07 0.14 0.03 20 1 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 0.09 0.00 21 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.04 -0.06 0.41 22 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.03 23 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.07 24 8 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.00 -0.06 -0.34 25 1 -0.00 -0.00 0.00 0.05 0.05 -0.03 -0.13 -0.25 0.14 26 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.07 -0.08 27 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.02 -0.09 28 1 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.02 -0.26 -0.15 29 1 0.01 -0.01 -0.01 -0.02 0.33 0.17 0.07 0.15 0.02 30 1 -0.00 0.01 -0.01 0.03 -0.33 0.17 0.03 0.05 0.02 31 1 -0.01 -0.02 -0.01 -0.11 0.28 0.15 0.10 0.09 -0.01 32 1 0.01 0.02 -0.01 0.11 -0.28 0.16 0.17 0.09 0.01 28 29 30 A A A Frequencies -- 788.6185 823.1007 859.4914 Red. masses -- 1.9327 4.3978 1.2573 Frc consts -- 0.7082 1.7555 0.5472 IR Inten -- 37.1768 5.4952 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.23 0.21 -0.01 0.00 0.00 0.01 2 6 0.01 -0.01 -0.09 0.11 -0.12 0.03 0.00 -0.00 -0.01 3 8 -0.01 -0.01 0.02 -0.08 -0.16 -0.01 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.15 -0.00 0.00 -0.02 0.00 -0.00 0.01 5 6 -0.01 -0.01 -0.05 -0.06 -0.05 0.00 -0.00 -0.00 -0.07 6 6 -0.01 -0.01 0.01 -0.09 -0.06 0.00 -0.00 -0.00 -0.08 7 6 0.01 -0.00 -0.09 0.06 -0.04 0.01 0.00 -0.00 -0.02 8 6 -0.00 0.01 -0.00 -0.01 0.12 0.00 0.00 0.00 0.07 9 6 0.00 0.01 -0.06 0.01 0.09 0.00 0.00 0.00 0.08 10 1 0.00 0.01 0.05 0.03 0.06 0.01 -0.00 -0.00 -0.52 11 1 -0.02 0.01 0.43 -0.15 0.12 -0.05 -0.00 0.00 -0.44 12 1 0.01 -0.01 0.36 0.05 -0.05 -0.05 0.00 -0.00 0.11 13 1 -0.02 0.01 0.36 -0.16 0.05 -0.04 0.00 0.00 0.57 14 1 -0.00 -0.01 -0.03 -0.04 -0.05 0.01 0.00 0.00 0.42 15 6 0.00 0.00 0.11 -0.13 -0.08 -0.02 -0.00 -0.00 -0.00 16 6 0.00 -0.01 0.08 -0.06 -0.11 0.02 -0.00 0.00 -0.02 17 6 -0.01 0.01 0.02 0.01 -0.04 0.01 0.00 -0.00 -0.01 18 1 -0.02 0.02 -0.02 -0.08 0.11 -0.01 -0.00 0.00 0.01 19 1 0.05 -0.04 -0.02 0.16 -0.07 -0.01 -0.02 0.02 0.01 20 1 -0.07 0.07 -0.01 0.09 -0.01 -0.02 0.02 -0.02 0.00 21 8 0.00 0.02 -0.06 -0.00 0.03 -0.14 0.00 -0.00 0.01 22 6 0.01 0.03 0.00 0.02 0.06 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.03 0.01 0.03 0.06 0.00 -0.00 0.00 0.00 24 8 0.01 -0.02 -0.08 -0.01 0.03 0.12 -0.00 0.00 0.01 25 1 -0.09 -0.10 0.06 0.05 0.13 -0.07 0.02 0.01 -0.00 26 1 -0.00 0.02 0.07 0.02 0.05 0.03 -0.00 -0.01 -0.02 27 1 0.00 0.03 0.06 0.01 0.05 0.08 0.00 -0.00 -0.01 28 1 -0.00 0.07 0.03 -0.01 0.15 0.03 0.01 -0.01 0.00 29 1 -0.06 -0.35 -0.16 -0.36 0.01 0.04 0.02 -0.00 -0.00 30 1 0.03 0.35 -0.16 -0.31 -0.13 0.03 -0.02 0.00 -0.00 31 1 0.24 -0.08 -0.06 0.28 0.21 -0.01 0.02 -0.02 -0.01 32 1 -0.20 0.10 -0.05 0.37 0.10 0.06 -0.01 0.02 -0.01 31 32 33 A A A Frequencies -- 864.0068 900.5811 937.3163 Red. masses -- 2.0980 1.8804 1.8186 Frc consts -- 0.9227 0.8986 0.9414 IR Inten -- 35.5882 13.7291 5.2845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.07 -0.00 0.00 -0.03 0.01 -0.10 -0.01 2 6 -0.01 0.01 0.10 -0.00 -0.00 0.04 0.06 0.02 0.00 3 8 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.04 -0.00 4 6 -0.00 0.00 -0.05 -0.00 -0.00 -0.01 0.02 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.00 6 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.00 7 6 -0.00 0.00 0.03 -0.00 -0.00 0.01 0.01 0.00 0.01 8 6 0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 0.00 9 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 10 1 -0.00 -0.00 -0.01 0.00 -0.00 0.05 -0.00 -0.00 0.04 11 1 0.01 -0.01 -0.18 -0.00 -0.00 -0.05 0.00 0.01 -0.02 12 1 -0.00 0.00 -0.13 -0.00 -0.00 -0.07 0.02 0.02 -0.04 13 1 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.04 0.02 0.01 14 1 0.00 0.00 0.14 0.00 0.00 0.06 -0.02 -0.02 0.03 15 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.06 0.12 0.00 16 6 0.02 -0.01 0.20 0.01 -0.01 0.00 -0.11 -0.06 0.01 17 6 -0.01 0.01 0.08 -0.01 0.01 0.02 -0.04 -0.13 -0.00 18 1 0.02 -0.03 -0.13 -0.01 0.01 -0.05 -0.40 0.48 0.01 19 1 0.20 -0.20 -0.09 0.05 -0.06 -0.04 0.47 -0.11 0.03 20 1 -0.31 0.25 -0.06 -0.09 0.09 -0.03 0.40 -0.05 -0.06 21 8 -0.01 0.05 -0.07 -0.02 -0.11 -0.08 -0.01 -0.01 -0.02 22 6 0.02 0.03 -0.04 -0.06 0.02 0.09 0.01 0.04 0.02 23 6 0.01 -0.05 -0.02 -0.04 0.03 0.11 0.01 0.02 -0.01 24 8 0.01 -0.06 -0.09 0.06 0.08 -0.08 -0.01 0.01 0.01 25 1 -0.25 -0.15 -0.01 0.34 -0.10 0.44 0.01 0.02 -0.01 26 1 0.01 0.07 0.22 -0.01 -0.09 -0.34 0.00 0.03 -0.01 27 1 -0.01 0.01 0.21 0.04 0.11 -0.37 0.01 0.04 0.02 28 1 -0.10 0.18 -0.07 0.29 -0.18 0.36 0.01 0.04 0.02 29 1 -0.23 0.13 0.08 -0.11 -0.01 -0.00 0.18 0.10 -0.01 30 1 0.26 -0.12 0.08 0.08 0.00 -0.00 0.21 0.11 0.00 31 1 -0.16 0.24 0.12 -0.04 0.10 0.04 -0.05 -0.06 0.02 32 1 0.11 -0.25 0.12 0.04 -0.10 0.05 -0.05 -0.10 -0.01 34 35 36 A A A Frequencies -- 946.8498 951.0727 990.5335 Red. masses -- 1.4063 2.4445 1.3666 Frc consts -- 0.7428 1.3028 0.7900 IR Inten -- 0.3472 13.1208 0.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.01 5 6 0.00 0.00 -0.07 0.00 0.00 0.01 -0.00 -0.00 -0.09 6 6 0.00 0.00 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.04 7 6 -0.00 -0.00 0.09 -0.00 0.00 -0.01 0.00 0.00 0.07 8 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.11 9 6 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.08 10 1 0.00 0.00 0.60 -0.00 0.00 -0.09 -0.00 0.00 -0.42 11 1 -0.00 -0.00 -0.22 0.00 -0.00 0.03 0.00 0.00 0.62 12 1 -0.00 -0.00 -0.54 -0.00 -0.00 0.08 -0.00 0.00 -0.40 13 1 0.00 -0.00 0.16 0.00 -0.00 -0.03 -0.00 0.00 -0.17 14 1 0.00 0.00 0.42 -0.00 0.00 -0.06 0.00 -0.00 0.46 15 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 18 1 0.02 -0.03 0.04 0.01 -0.01 -0.02 0.00 -0.00 0.01 19 1 -0.08 0.06 0.02 0.03 -0.03 -0.02 -0.01 0.01 0.00 20 1 0.05 -0.06 0.02 -0.04 0.03 -0.01 0.01 -0.01 0.00 21 8 0.01 0.01 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 22 6 0.01 -0.02 0.01 0.04 -0.12 0.22 -0.00 -0.00 -0.00 23 6 -0.01 -0.01 -0.02 -0.10 -0.06 -0.20 -0.00 -0.00 0.00 24 8 -0.00 0.00 0.01 0.04 0.06 -0.02 -0.00 0.00 0.00 25 1 -0.02 0.03 -0.08 -0.12 0.20 -0.51 0.00 0.00 0.00 26 1 -0.01 -0.00 -0.01 -0.09 0.05 -0.22 -0.00 -0.00 0.00 27 1 0.01 -0.01 0.03 0.11 -0.00 0.20 -0.00 0.00 -0.00 28 1 0.01 0.00 0.03 0.25 0.05 0.60 -0.00 -0.00 -0.00 29 1 -0.01 -0.09 -0.03 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 30 1 -0.01 0.08 -0.04 0.02 -0.01 0.00 0.00 0.01 -0.00 31 1 0.09 0.03 0.01 -0.00 0.01 0.01 0.02 0.01 0.00 32 1 -0.08 -0.03 0.01 0.02 -0.01 0.01 -0.02 -0.01 0.00 37 38 39 A A A Frequencies -- 996.3991 1007.0030 1015.7345 Red. masses -- 3.9963 1.4142 1.5709 Frc consts -- 2.3376 0.8449 0.9549 IR Inten -- 41.0434 1.1214 2.4019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.17 -0.02 -0.01 -0.01 0.06 -0.01 -0.00 0.09 2 6 0.31 0.04 0.02 0.02 0.00 -0.05 0.02 0.00 -0.09 3 8 -0.05 0.08 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 4 6 0.16 -0.04 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.05 5 6 -0.03 -0.12 0.00 -0.00 -0.01 0.07 -0.00 -0.01 -0.07 6 6 -0.16 -0.07 0.01 -0.01 -0.00 -0.10 -0.01 -0.00 0.06 7 6 -0.01 0.04 -0.01 -0.00 0.00 0.07 -0.00 0.00 -0.03 8 6 -0.00 0.11 0.00 0.00 0.01 -0.03 0.00 0.01 0.02 9 6 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 10 1 -0.02 0.11 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.15 11 1 0.00 0.11 -0.02 0.00 0.01 0.23 0.00 0.01 -0.15 12 1 0.04 0.15 0.04 0.00 0.01 -0.42 0.00 0.01 0.20 13 1 -0.25 0.05 -0.04 -0.01 0.00 0.56 -0.01 0.00 -0.35 14 1 -0.07 -0.13 0.01 -0.00 -0.01 -0.43 0.00 -0.01 0.41 15 6 -0.15 0.05 0.02 -0.00 0.00 -0.06 0.00 0.00 -0.09 16 6 0.01 0.07 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 17 6 0.08 0.04 -0.01 0.00 0.00 0.06 -0.00 0.01 0.09 18 1 0.26 -0.28 0.02 0.02 -0.01 -0.10 0.02 -0.01 -0.17 19 1 -0.20 0.05 -0.01 0.14 -0.15 -0.07 0.22 -0.23 -0.11 20 1 -0.10 -0.05 0.04 -0.18 0.17 -0.04 -0.29 0.27 -0.07 21 8 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 22 6 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.01 0.02 0.01 23 6 -0.01 -0.03 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 24 8 0.02 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.01 0.00 25 1 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 26 1 -0.01 -0.03 0.02 0.00 0.02 -0.01 0.01 0.03 -0.02 27 1 -0.01 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 28 1 0.00 -0.04 0.01 0.00 0.01 0.01 -0.00 0.03 0.01 29 1 -0.30 0.01 -0.02 0.11 0.13 0.04 0.21 0.18 0.05 30 1 -0.20 0.08 -0.00 -0.13 -0.13 0.04 -0.23 -0.18 0.06 31 1 -0.31 -0.11 0.02 -0.08 -0.14 -0.05 -0.07 -0.21 -0.08 32 1 -0.32 -0.19 0.01 0.03 0.13 -0.05 -0.00 0.20 -0.08 40 41 42 A A A Frequencies -- 1021.1911 1048.7210 1051.2694 Red. masses -- 6.2049 2.2194 3.9356 Frc consts -- 3.8124 1.4382 2.5627 IR Inten -- 6.2470 6.4829 66.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.03 -0.01 -0.10 0.06 -0.04 2 6 0.09 -0.00 -0.00 -0.03 -0.00 0.01 0.08 0.01 0.03 3 8 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 4 6 0.03 -0.01 0.00 0.00 -0.01 -0.00 0.04 -0.01 -0.01 5 6 -0.01 0.38 -0.00 0.08 0.05 0.00 -0.02 -0.05 0.01 6 6 -0.06 -0.03 0.00 -0.10 -0.15 -0.00 -0.00 0.04 -0.00 7 6 0.35 -0.19 -0.00 -0.11 0.07 0.00 0.04 -0.01 -0.00 8 6 0.00 0.06 0.00 0.07 0.17 -0.00 -0.02 -0.05 -0.00 9 6 -0.34 -0.20 0.00 0.00 -0.09 0.00 -0.00 0.04 0.00 10 1 -0.32 -0.25 0.00 0.17 -0.36 -0.01 -0.12 0.22 -0.03 11 1 -0.01 0.04 -0.00 0.45 0.18 0.00 -0.13 -0.05 0.01 12 1 0.37 -0.17 0.00 -0.12 0.08 -0.00 0.08 0.05 -0.00 13 1 -0.08 0.02 -0.00 0.08 -0.47 0.00 -0.10 0.20 0.01 14 1 0.01 0.39 0.00 0.47 0.06 -0.01 -0.13 -0.06 -0.03 15 6 -0.02 0.00 -0.00 0.04 -0.02 0.01 0.12 -0.05 0.04 16 6 0.00 0.01 -0.00 0.02 -0.03 -0.01 0.10 -0.13 -0.04 17 6 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.07 0.08 -0.02 18 1 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.04 0.01 0.04 19 1 -0.02 -0.00 -0.01 -0.03 0.03 0.01 -0.24 0.14 0.02 20 1 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.11 0.02 0.02 21 8 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.04 -0.19 -0.02 22 6 0.00 0.00 0.00 0.02 0.04 0.02 0.11 0.23 0.11 23 6 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.11 -0.11 24 8 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.07 -0.10 0.05 25 1 -0.00 0.00 -0.01 0.01 0.02 -0.02 0.03 0.11 -0.10 26 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.07 -0.11 27 1 0.00 -0.00 0.00 0.00 0.01 0.04 0.01 0.04 0.20 28 1 0.00 0.00 0.01 -0.00 0.05 0.00 -0.02 0.28 -0.00 29 1 -0.04 0.01 -0.00 0.04 -0.04 -0.00 -0.01 -0.15 -0.03 30 1 -0.05 -0.00 0.00 0.05 -0.00 -0.01 0.04 0.02 -0.02 31 1 -0.10 -0.02 0.01 -0.01 0.05 0.00 -0.32 0.14 0.03 32 1 -0.10 -0.01 -0.01 -0.03 0.02 0.01 -0.43 0.00 0.02 43 44 45 A A A Frequencies -- 1057.4941 1087.6824 1105.2779 Red. masses -- 4.9177 3.3538 1.6509 Frc consts -- 3.2402 2.3377 1.1883 IR Inten -- 26.0980 59.8814 6.6608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.14 -0.17 -0.01 0.04 -0.02 -0.00 2 6 0.02 0.00 -0.03 -0.06 0.00 0.02 -0.02 -0.01 0.00 3 8 -0.00 0.01 0.01 0.02 0.00 -0.00 0.01 -0.03 -0.00 4 6 0.02 -0.00 0.01 -0.08 0.02 -0.00 -0.04 0.07 -0.00 5 6 0.00 -0.01 -0.01 -0.02 0.04 0.00 0.07 -0.08 0.00 6 6 -0.01 -0.00 0.00 0.06 0.02 -0.00 -0.05 -0.00 0.00 7 6 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.03 0.08 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.11 0.00 9 6 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.11 0.01 0.00 10 1 -0.03 0.05 0.03 0.17 -0.24 -0.01 -0.27 0.25 -0.00 11 1 0.01 0.00 -0.01 -0.05 -0.00 0.00 0.26 -0.11 -0.00 12 1 0.02 0.03 0.00 -0.10 -0.16 0.00 0.25 0.47 -0.00 13 1 -0.03 0.02 -0.01 0.13 -0.09 0.00 -0.17 0.19 0.00 14 1 0.00 -0.01 0.03 -0.06 0.05 -0.01 0.60 -0.07 -0.00 15 6 0.06 -0.02 -0.02 -0.14 0.19 0.02 -0.02 0.03 0.00 16 6 0.02 -0.06 0.12 -0.03 0.06 -0.01 -0.01 0.01 -0.00 17 6 -0.03 0.01 -0.02 0.07 0.03 0.01 0.01 0.00 0.00 18 1 -0.04 0.03 0.08 0.21 -0.21 -0.02 0.03 -0.02 -0.01 19 1 -0.08 0.10 0.05 -0.09 -0.02 -0.04 -0.00 -0.01 -0.01 20 1 0.05 -0.07 0.03 -0.13 0.02 0.02 -0.02 0.00 0.00 21 8 0.02 0.16 -0.06 -0.02 -0.11 -0.01 -0.00 -0.01 0.00 22 6 -0.09 -0.24 0.04 0.05 0.07 0.08 0.00 0.00 0.00 23 6 0.15 0.33 -0.01 0.02 0.13 -0.07 0.00 0.01 -0.00 24 8 -0.12 -0.21 -0.04 -0.05 -0.13 0.00 -0.00 -0.01 -0.00 25 1 0.31 0.24 0.15 0.08 0.09 -0.01 0.01 0.01 -0.00 26 1 0.12 0.12 -0.26 -0.00 0.02 -0.13 -0.00 -0.00 -0.01 27 1 0.12 0.09 -0.20 0.01 -0.01 0.09 0.00 -0.00 0.00 28 1 0.16 -0.40 0.20 0.00 0.06 0.02 -0.00 0.00 -0.00 29 1 0.02 0.05 0.03 -0.19 0.16 -0.01 -0.04 0.02 -0.00 30 1 0.07 -0.10 0.04 -0.19 0.23 -0.01 -0.04 0.03 -0.00 31 1 -0.20 -0.03 -0.02 0.40 -0.14 0.01 0.08 -0.01 0.01 32 1 -0.10 0.11 -0.03 0.33 -0.20 0.01 0.07 -0.02 -0.00 46 47 48 A A A Frequencies -- 1114.4028 1150.6843 1152.0114 Red. masses -- 1.7827 3.2820 1.7012 Frc consts -- 1.3044 2.5604 1.3302 IR Inten -- 11.9125 108.8818 1.9312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.10 0.06 -0.11 -0.02 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.11 0.01 0.00 0.03 -0.00 0.00 -0.01 3 8 0.00 0.00 0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 4 6 -0.01 0.01 0.03 -0.08 0.04 -0.01 0.00 -0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 10 1 0.01 -0.02 0.05 0.10 -0.16 -0.01 -0.00 0.01 0.00 11 1 0.01 -0.00 -0.00 0.03 -0.02 -0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.00 0.00 0.00 13 1 0.01 -0.00 -0.01 0.06 -0.02 0.00 -0.00 0.00 -0.00 14 1 0.02 0.00 0.05 0.07 0.01 -0.01 -0.00 -0.00 0.00 15 6 -0.01 0.02 -0.07 -0.01 0.09 -0.00 -0.01 -0.01 0.00 16 6 0.02 -0.03 0.14 0.26 -0.25 -0.03 0.04 0.00 0.01 17 6 -0.01 0.01 -0.11 -0.11 0.04 0.01 -0.02 -0.01 -0.00 18 1 -0.02 0.00 0.20 -0.25 0.27 0.00 -0.08 0.08 0.01 19 1 -0.26 0.28 0.11 -0.10 0.09 0.04 0.04 0.02 0.02 20 1 0.23 -0.27 0.07 -0.11 0.13 -0.03 0.05 0.01 -0.01 21 8 -0.01 -0.04 -0.02 -0.01 0.09 0.00 -0.04 0.04 0.02 22 6 0.01 0.04 0.00 -0.04 -0.03 -0.04 0.15 -0.07 -0.04 23 6 -0.01 -0.03 -0.01 0.01 -0.04 0.03 -0.14 0.07 0.04 24 8 0.01 0.04 -0.02 -0.01 0.08 0.02 0.04 -0.01 -0.03 25 1 -0.08 -0.12 0.07 -0.01 0.02 -0.05 0.38 0.13 0.19 26 1 -0.01 0.01 0.05 0.03 0.04 0.08 -0.18 -0.38 -0.21 27 1 0.01 0.04 0.05 0.01 0.07 -0.07 -0.13 -0.49 0.17 28 1 0.04 0.12 0.10 0.02 -0.05 -0.00 -0.18 0.40 -0.09 29 1 -0.30 0.20 0.06 -0.34 0.02 -0.05 -0.07 -0.01 0.00 30 1 0.20 -0.16 0.08 -0.58 0.05 0.04 -0.00 -0.01 0.00 31 1 -0.35 -0.19 -0.04 0.02 -0.07 0.01 -0.03 -0.01 -0.00 32 1 0.37 0.15 -0.05 -0.25 -0.12 -0.00 0.04 0.00 -0.00 49 50 51 A A A Frequencies -- 1184.2949 1200.5820 1205.1877 Red. masses -- 1.1426 1.2183 1.2986 Frc consts -- 0.9442 1.0346 1.1113 IR Inten -- 1.9069 36.5985 6.9519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.00 0.00 0.05 3 8 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 4 6 0.01 -0.00 -0.00 0.05 -0.02 -0.00 0.01 -0.01 -0.01 5 6 -0.02 -0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 0.00 6 6 0.02 -0.06 0.00 -0.00 -0.04 0.00 -0.01 0.01 0.00 7 6 0.04 0.06 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 8 6 -0.04 -0.00 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 9 6 -0.01 -0.00 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 10 1 0.03 -0.05 -0.00 -0.31 0.48 -0.00 0.05 -0.08 -0.00 11 1 -0.39 -0.01 0.00 0.55 0.02 -0.00 -0.13 0.00 -0.00 12 1 0.33 0.60 -0.00 -0.03 -0.07 -0.00 0.01 0.01 -0.00 13 1 0.27 -0.46 -0.00 0.13 -0.26 0.00 -0.06 0.09 0.00 14 1 -0.26 -0.01 0.00 -0.46 -0.02 -0.00 0.10 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.08 16 6 0.01 -0.01 0.00 0.02 -0.02 0.02 -0.02 -0.00 0.10 17 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.05 18 1 -0.01 0.01 0.00 -0.01 0.01 0.02 0.03 -0.04 0.11 19 1 -0.01 0.01 0.00 -0.03 0.03 0.01 -0.08 0.10 0.04 20 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.07 -0.12 0.03 21 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 24 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 25 1 -0.00 -0.00 -0.00 -0.02 -0.04 0.03 -0.10 -0.23 0.20 26 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.04 0.15 -0.07 27 1 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.05 -0.13 -0.04 28 1 0.00 0.00 0.00 0.01 0.04 0.03 0.05 0.22 0.19 29 1 0.01 0.00 -0.00 0.07 0.04 -0.00 0.37 0.12 0.02 30 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.28 -0.12 0.02 31 1 0.04 -0.00 -0.00 0.19 -0.01 0.01 0.47 -0.02 -0.02 32 1 0.02 -0.00 0.00 0.02 -0.00 -0.01 -0.41 0.02 -0.01 52 53 54 A A A Frequencies -- 1219.7955 1230.5059 1246.2867 Red. masses -- 2.5217 1.2414 1.4110 Frc consts -- 2.2107 1.1075 1.2913 IR Inten -- 53.0860 10.9069 56.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 2 6 -0.17 0.03 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 3 8 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.22 -0.13 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 5 6 0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.05 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.06 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.39 0.07 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 12 1 0.04 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.32 0.37 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 14 1 0.11 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 15 6 -0.03 0.05 0.01 -0.01 -0.01 0.04 -0.02 -0.03 -0.03 16 6 0.09 -0.05 -0.02 0.03 0.04 -0.05 0.06 0.10 0.05 17 6 -0.03 0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.03 -0.01 18 1 -0.07 0.08 -0.01 -0.04 0.04 -0.04 -0.10 0.10 0.03 19 1 -0.02 0.02 0.02 0.07 -0.04 -0.00 0.09 0.05 0.05 20 1 -0.03 0.05 -0.02 0.01 0.05 -0.03 0.13 0.00 -0.03 21 8 -0.01 0.00 0.00 -0.03 0.01 0.03 -0.01 -0.04 0.01 22 6 -0.02 0.01 -0.00 0.01 -0.01 -0.04 -0.06 0.04 -0.02 23 6 0.01 -0.00 0.01 0.09 -0.02 0.00 0.02 0.00 0.04 24 8 -0.01 -0.00 0.00 -0.04 -0.02 0.01 0.02 -0.04 -0.04 25 1 0.02 0.08 -0.08 -0.13 -0.08 -0.02 0.14 0.45 -0.44 26 1 -0.00 -0.03 0.05 0.13 0.29 -0.05 -0.06 -0.40 0.40 27 1 0.01 0.06 -0.01 -0.21 -0.41 -0.41 -0.03 0.08 -0.14 28 1 0.01 -0.03 -0.01 0.13 0.43 0.41 0.11 0.12 0.24 29 1 0.03 0.01 -0.01 -0.11 -0.07 -0.01 -0.01 0.04 0.02 30 1 0.10 0.05 0.00 0.05 0.06 -0.02 -0.10 -0.07 0.00 31 1 0.38 -0.01 0.02 -0.16 0.03 0.01 0.13 -0.02 -0.02 32 1 0.48 -0.02 -0.01 0.16 -0.02 0.01 -0.15 0.02 -0.00 55 56 57 A A A Frequencies -- 1272.9291 1323.0151 1324.4410 Red. masses -- 2.2953 1.1607 2.1061 Frc consts -- 2.1913 1.1970 2.1767 IR Inten -- 65.0732 10.2529 74.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 0.00 -0.06 -0.14 0.02 0.02 2 6 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.11 -0.01 0.01 3 8 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.04 -0.00 4 6 0.00 -0.01 -0.00 0.00 0.03 0.00 0.02 0.17 -0.00 5 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.02 0.00 6 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.05 -0.07 0.00 7 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.03 0.04 -0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.07 -0.04 0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 10 1 -0.01 0.02 0.00 0.03 -0.05 -0.01 0.13 -0.26 0.00 11 1 -0.00 0.00 -0.00 0.06 -0.01 0.00 0.31 -0.03 -0.00 12 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 13 1 0.00 -0.01 0.00 -0.01 0.03 -0.00 -0.08 0.15 0.00 14 1 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.16 -0.02 -0.00 15 6 -0.03 -0.07 -0.01 -0.02 -0.00 0.05 -0.08 0.00 -0.02 16 6 0.17 0.24 0.00 0.02 0.00 0.04 0.08 -0.02 -0.02 17 6 -0.07 -0.08 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 18 1 -0.24 0.23 -0.00 -0.01 0.01 0.07 -0.04 0.04 -0.03 19 1 0.27 0.05 0.11 0.02 0.04 0.02 -0.02 0.02 0.02 20 1 0.26 0.08 -0.10 0.00 -0.02 0.00 -0.02 0.05 -0.02 21 8 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 22 6 0.02 -0.02 0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 23 6 -0.01 -0.01 -0.06 -0.00 0.02 -0.02 0.00 -0.01 0.01 24 8 -0.04 -0.02 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.00 25 1 -0.17 -0.34 0.25 -0.01 -0.08 0.09 -0.00 0.02 -0.03 26 1 0.02 0.20 -0.24 -0.03 -0.10 0.11 0.02 0.09 -0.08 27 1 0.09 0.09 0.22 0.05 0.11 0.12 0.00 0.00 -0.01 28 1 -0.05 -0.26 -0.20 0.04 0.05 0.10 -0.02 -0.03 -0.05 29 1 -0.25 -0.03 0.02 0.58 -0.13 -0.03 0.12 0.04 0.02 30 1 -0.22 -0.06 -0.00 -0.43 0.13 -0.03 0.52 -0.04 -0.00 31 1 0.02 -0.01 -0.01 -0.30 0.13 0.02 0.53 -0.05 -0.02 32 1 -0.05 0.01 0.00 0.46 -0.12 0.03 0.26 0.04 0.00 58 59 60 A A A Frequencies -- 1335.6392 1355.5366 1374.2021 Red. masses -- 3.7155 1.5093 1.3317 Frc consts -- 3.9052 1.6340 1.4817 IR Inten -- 75.3793 17.6859 3.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 2 6 0.16 -0.01 0.00 0.04 -0.00 -0.00 0.01 0.00 0.00 3 8 -0.03 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.16 -0.17 0.00 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 5 6 0.13 0.01 -0.00 -0.12 0.02 0.00 -0.00 0.00 0.00 6 6 -0.06 0.16 -0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 7 6 -0.08 -0.13 0.00 0.05 0.08 -0.00 0.00 0.00 -0.00 8 6 0.18 -0.00 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 9 6 -0.08 0.15 0.00 0.07 -0.07 -0.00 0.00 -0.00 0.00 10 1 0.03 -0.01 0.00 -0.28 0.51 0.00 -0.00 0.01 0.00 11 1 -0.24 -0.01 0.00 -0.23 0.01 0.00 -0.00 -0.00 -0.00 12 1 0.08 0.15 -0.00 -0.15 -0.28 0.00 -0.00 -0.01 -0.00 13 1 0.22 -0.31 -0.00 0.19 -0.27 -0.00 0.01 -0.01 -0.00 14 1 0.08 0.00 -0.00 0.55 0.05 -0.00 0.01 0.00 -0.00 15 6 -0.10 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 16 6 0.08 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.07 17 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 18 1 -0.03 0.04 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.11 19 1 -0.03 0.04 0.02 -0.01 0.01 0.01 -0.03 -0.06 -0.03 20 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.04 -0.01 21 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.03 23 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.07 -0.11 24 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.03 25 1 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.04 -0.37 0.40 26 1 0.01 0.05 -0.05 0.01 0.02 -0.02 -0.09 -0.39 0.53 27 1 0.02 0.03 0.03 0.01 0.02 0.02 0.04 0.09 0.13 28 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.13 0.11 0.27 29 1 0.32 0.01 0.01 0.12 0.01 0.01 -0.19 0.00 -0.00 30 1 0.38 0.01 -0.01 0.13 0.01 -0.01 0.16 -0.01 0.00 31 1 0.36 -0.02 -0.00 0.05 -0.00 0.00 0.11 -0.03 -0.00 32 1 0.34 -0.01 0.00 0.05 -0.00 -0.00 -0.04 0.03 -0.01 61 62 63 A A A Frequencies -- 1380.1588 1404.5873 1410.4229 Red. masses -- 1.3163 1.7077 1.2854 Frc consts -- 1.4773 1.9850 1.5066 IR Inten -- 4.4686 8.4334 24.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.13 -0.03 -0.00 -0.05 -0.01 0.00 2 6 -0.01 -0.00 0.00 0.06 0.01 -0.00 0.02 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 11 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 12 1 0.01 0.01 -0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 13 1 -0.01 0.01 0.00 0.05 -0.07 -0.00 0.02 -0.02 -0.00 14 1 -0.02 -0.00 -0.00 0.07 -0.00 -0.00 0.02 -0.00 -0.00 15 6 -0.01 -0.00 0.00 0.17 0.02 -0.00 0.05 0.01 -0.00 16 6 -0.00 0.01 -0.03 -0.08 0.03 0.00 0.01 -0.01 -0.00 17 6 0.01 -0.01 0.01 0.06 -0.04 -0.00 -0.11 0.09 0.01 18 1 -0.02 0.04 -0.04 -0.09 0.19 0.03 0.22 -0.43 -0.05 19 1 -0.04 -0.01 0.00 -0.19 0.07 0.08 0.43 -0.27 -0.25 20 1 -0.04 0.03 -0.02 -0.20 0.08 -0.07 0.44 -0.29 0.21 21 8 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 22 6 -0.03 -0.04 -0.13 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 23 6 -0.01 -0.00 0.07 -0.00 -0.00 0.01 0.00 -0.00 0.01 24 8 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 25 1 0.07 0.11 -0.02 0.01 0.03 -0.02 -0.02 0.03 -0.03 26 1 0.05 0.25 -0.29 0.01 0.03 -0.04 0.01 0.01 -0.06 27 1 0.20 0.40 0.60 0.01 0.01 0.03 0.02 0.04 0.06 28 1 0.16 0.29 0.33 0.01 0.04 0.03 0.01 0.03 0.03 29 1 -0.05 0.01 0.01 -0.47 -0.08 -0.08 -0.16 -0.02 -0.02 30 1 0.11 0.01 -0.01 -0.50 -0.07 0.09 -0.16 -0.02 0.03 31 1 -0.03 -0.01 -0.01 0.34 0.10 0.09 0.13 0.03 0.03 32 1 -0.08 0.01 0.00 0.35 0.09 -0.09 0.13 0.03 -0.03 64 65 66 A A A Frequencies -- 1466.0878 1476.2192 1482.9907 Red. masses -- 1.0994 1.0953 2.1165 Frc consts -- 1.3922 1.4063 2.7425 IR Inten -- 4.7085 7.1818 19.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.00 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 2 6 -0.01 0.01 0.00 0.00 0.01 -0.00 0.03 -0.01 -0.00 3 8 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 4 6 0.00 0.02 -0.00 0.01 0.01 -0.00 -0.08 -0.13 0.00 5 6 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.04 0.09 -0.00 6 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.12 -0.07 -0.00 7 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.06 -0.11 0.00 8 6 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.13 0.07 0.00 9 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.10 0.02 -0.00 10 1 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.01 0.19 -0.00 11 1 -0.05 -0.00 0.00 -0.05 -0.01 0.00 0.44 0.09 -0.00 12 1 -0.02 -0.02 0.00 -0.03 -0.05 0.00 0.31 0.55 -0.00 13 1 -0.00 -0.01 0.00 0.01 -0.03 0.00 -0.14 0.40 -0.00 14 1 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.13 0.11 -0.00 15 6 -0.03 0.02 -0.00 0.00 -0.07 0.00 0.00 -0.01 -0.00 16 6 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 18 1 0.03 -0.06 0.00 -0.09 0.17 -0.05 -0.02 0.05 -0.03 19 1 0.03 0.06 0.06 -0.13 -0.19 -0.16 -0.05 -0.06 -0.05 20 1 0.02 0.07 -0.04 -0.04 -0.19 0.12 -0.00 -0.05 0.04 21 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.01 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 27 1 0.02 0.03 -0.03 0.00 0.00 -0.02 0.01 0.01 -0.01 28 1 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 29 1 0.08 -0.17 -0.13 -0.02 0.46 0.37 -0.01 0.04 0.03 30 1 0.09 -0.17 0.13 -0.04 0.45 -0.38 -0.01 0.04 -0.03 31 1 -0.04 0.51 0.41 0.01 0.18 0.15 0.02 0.10 0.08 32 1 -0.05 0.51 -0.42 0.01 0.17 -0.15 0.02 0.09 -0.09 67 68 69 A A A Frequencies -- 1487.0505 1492.0254 1517.7831 Red. masses -- 1.0502 1.0700 1.0874 Frc consts -- 1.3683 1.4034 1.4759 IR Inten -- 4.1207 3.2230 2.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 -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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 11 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 12 1 0.01 0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 13 1 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 0.01 17 6 -0.01 0.00 -0.05 -0.04 -0.03 0.00 -0.01 -0.00 0.00 18 1 0.01 -0.08 0.68 0.18 -0.35 -0.10 0.04 -0.07 -0.09 19 1 0.50 0.12 0.09 0.13 0.39 0.35 -0.02 0.04 0.04 20 1 -0.46 -0.07 0.02 0.23 0.46 -0.29 0.10 0.07 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.04 -0.02 23 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.04 -0.04 -0.04 24 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 25 1 0.06 -0.01 0.03 -0.09 -0.00 -0.02 0.56 0.09 0.10 26 1 -0.00 0.03 0.07 -0.00 -0.07 -0.06 0.02 0.47 0.36 27 1 -0.01 -0.01 0.04 0.02 0.03 -0.01 -0.18 -0.25 0.20 28 1 0.03 -0.02 0.03 -0.02 0.04 -0.00 0.23 -0.28 0.05 29 1 -0.06 0.07 0.05 -0.04 0.23 0.17 0.01 0.01 0.01 30 1 0.05 0.07 -0.06 -0.04 0.22 -0.18 -0.02 0.01 -0.00 31 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.02 0.02 32 1 -0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 0.02 -0.01 70 71 72 A A A Frequencies -- 1525.9042 1527.5629 1617.7388 Red. masses -- 2.0685 1.1139 5.2349 Frc consts -- 2.8377 1.5314 8.0719 IR Inten -- 0.2002 0.3582 10.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.06 0.00 3 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.00 4 6 0.12 -0.05 -0.00 -0.01 0.01 0.00 -0.13 -0.24 0.00 5 6 -0.11 -0.05 0.00 0.01 0.01 -0.00 0.19 0.09 -0.00 6 6 -0.04 0.14 -0.00 0.00 -0.02 0.00 -0.07 -0.17 0.00 7 6 0.08 -0.06 -0.00 -0.01 0.01 0.00 0.19 0.30 -0.00 8 6 -0.13 -0.03 0.00 0.02 0.00 -0.00 -0.18 -0.15 0.00 9 6 -0.02 0.11 -0.00 0.00 -0.01 0.00 0.01 0.21 -0.00 10 1 0.29 -0.36 -0.00 -0.04 0.05 -0.00 0.27 -0.21 -0.00 11 1 0.46 -0.03 -0.00 -0.06 0.00 0.00 0.24 -0.16 -0.00 12 1 0.11 -0.03 -0.00 -0.02 0.00 0.00 -0.24 -0.48 0.00 13 1 0.29 -0.37 -0.00 -0.04 0.04 0.00 -0.20 0.00 0.00 14 1 0.43 -0.05 -0.00 -0.05 0.01 0.00 -0.27 0.08 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 0.01 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 21 8 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 22 6 0.00 -0.01 0.01 0.01 -0.06 0.04 -0.00 0.00 -0.00 23 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 -0.00 -0.00 0.00 24 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.09 0.01 0.02 0.35 0.02 0.09 -0.00 0.00 -0.00 26 1 0.00 0.07 0.06 0.01 0.29 0.22 -0.00 0.00 -0.00 27 1 0.07 0.09 -0.08 0.29 0.39 -0.34 -0.00 -0.00 0.00 28 1 -0.09 0.10 -0.03 -0.40 0.42 -0.12 0.00 -0.00 0.00 29 1 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 31 1 -0.04 0.03 0.02 0.00 -0.04 -0.03 0.01 0.04 0.04 32 1 -0.04 0.03 -0.02 0.00 -0.04 0.03 0.01 0.04 -0.04 73 74 75 A A A Frequencies -- 1636.4426 1734.7277 3000.5922 Red. masses -- 5.3062 11.2096 1.0732 Frc consts -- 8.3721 19.8748 5.6932 IR Inten -- 19.3129 162.9874 40.7111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.05 0.75 -0.00 0.00 0.00 -0.00 3 8 0.00 0.03 -0.00 -0.01 -0.49 0.00 -0.00 -0.00 -0.00 4 6 -0.15 0.12 0.00 -0.08 -0.09 0.00 -0.00 0.00 0.00 5 6 0.27 -0.09 -0.00 0.08 0.04 -0.00 0.00 0.00 -0.00 6 6 -0.21 0.21 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 7 6 0.11 -0.09 -0.00 0.03 0.03 -0.00 -0.00 0.00 0.00 8 6 -0.25 0.08 0.00 -0.06 -0.00 0.00 0.00 0.00 -0.00 9 6 0.20 -0.22 -0.00 0.06 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 -0.17 0.39 0.00 0.01 0.08 -0.00 0.00 0.00 0.00 11 1 0.32 0.10 -0.00 0.07 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.15 -0.05 -0.00 -0.00 -0.04 0.00 0.00 -0.00 0.00 13 1 0.13 -0.36 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 14 1 -0.36 -0.12 0.00 -0.12 0.05 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.02 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.02 20 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.02 21 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.03 0.01 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 24 8 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 -0.04 0.07 0.06 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.68 -0.10 0.04 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.60 0.36 -0.03 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 0.04 -0.07 29 1 -0.01 -0.00 0.00 0.04 0.02 -0.01 -0.00 0.00 -0.00 30 1 -0.01 -0.00 -0.00 0.04 0.02 0.01 -0.00 0.00 0.00 31 1 0.03 0.00 -0.00 -0.16 -0.15 -0.10 -0.00 -0.01 0.01 32 1 0.03 0.00 0.00 -0.17 -0.15 0.11 0.00 -0.01 -0.01 76 77 78 A A A Frequencies -- 3009.4957 3028.8780 3041.0239 Red. masses -- 1.0646 1.0595 1.0350 Frc consts -- 5.6810 5.7269 5.6395 IR Inten -- 66.5642 27.6528 9.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.07 -0.01 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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 0.00 18 1 -0.04 -0.02 -0.00 0.02 0.01 0.00 -0.47 -0.30 -0.02 19 1 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.03 0.37 -0.46 20 1 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.02 0.28 0.48 21 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.03 0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.07 0.16 0.12 -0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 0.67 -0.10 0.03 0.01 -0.00 0.00 -0.06 0.01 -0.00 27 1 0.56 -0.33 0.02 0.03 -0.02 0.00 0.01 -0.01 0.00 28 1 -0.20 -0.11 0.15 -0.01 -0.01 0.01 0.01 0.01 -0.01 29 1 0.00 -0.00 0.00 0.00 0.06 -0.09 -0.00 -0.06 0.09 30 1 -0.00 0.00 0.00 0.00 0.05 0.07 -0.00 -0.06 -0.08 31 1 0.00 0.01 -0.02 -0.02 -0.44 0.62 -0.00 -0.02 0.03 32 1 0.00 0.02 0.02 -0.01 -0.37 -0.51 -0.00 -0.02 -0.03 79 80 81 A A A Frequencies -- 3059.3936 3060.2235 3076.3295 Red. masses -- 1.0986 1.0598 1.0961 Frc consts -- 6.0586 5.8477 6.1118 IR Inten -- 1.4395 17.7845 47.6691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.09 0.00 0.01 -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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.02 0.00 0.07 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 -0.00 -0.00 0.11 0.06 0.01 0.00 0.00 0.00 19 1 -0.00 -0.01 0.01 -0.00 -0.05 0.06 -0.00 -0.01 0.01 20 1 0.00 0.01 0.01 -0.00 -0.04 -0.06 -0.00 -0.01 -0.01 21 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.02 0.05 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 24 8 -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 0.01 0.00 -0.05 0.13 0.11 26 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.08 -0.01 0.00 27 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.20 -0.13 0.02 28 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.65 0.39 -0.56 29 1 0.01 0.11 -0.15 -0.01 -0.41 0.59 -0.00 -0.01 0.01 30 1 -0.01 -0.11 -0.14 -0.02 -0.39 -0.54 0.00 0.00 0.00 31 1 -0.02 -0.37 0.48 -0.00 -0.06 0.09 0.00 -0.00 0.00 32 1 0.02 0.46 0.59 -0.00 -0.04 -0.05 0.00 -0.00 -0.01 82 83 84 A A A Frequencies -- 3096.4029 3101.9367 3111.3311 Red. masses -- 1.1033 1.0970 1.1026 Frc consts -- 6.2325 6.2188 6.2889 IR Inten -- 4.8190 28.1662 25.5777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.09 -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 0.03 -0.01 -0.01 -0.00 -0.06 -0.07 0.00 18 1 -0.00 -0.00 0.01 0.07 0.04 0.00 0.69 0.41 0.03 19 1 0.01 0.12 -0.14 0.00 0.03 -0.04 0.01 0.29 -0.37 20 1 -0.01 -0.11 -0.17 -0.00 0.02 0.04 -0.00 0.16 0.29 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.04 -0.06 -0.05 -0.01 0.01 0.00 24 8 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 -0.27 0.70 0.59 0.03 -0.07 -0.06 26 1 -0.00 -0.00 -0.00 -0.21 0.02 -0.02 0.05 -0.01 0.00 27 1 -0.01 0.00 -0.00 -0.10 0.06 -0.01 0.02 -0.01 0.00 28 1 -0.01 -0.00 0.01 -0.09 -0.05 0.08 0.01 0.01 -0.01 29 1 -0.01 -0.37 0.50 0.00 0.00 -0.01 0.00 0.03 -0.04 30 1 0.02 0.42 0.54 0.00 0.00 0.00 0.00 0.01 0.01 31 1 -0.00 -0.10 0.13 -0.00 0.00 -0.00 -0.00 0.01 -0.01 32 1 0.00 0.11 0.15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3113.8752 3162.0638 3172.3023 Red. masses -- 1.1026 1.0858 1.0891 Frc consts -- 6.2989 6.3965 6.4574 IR Inten -- 18.7121 0.0680 9.2213 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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 6 6 -0.00 -0.00 0.00 0.04 0.02 -0.00 -0.05 -0.03 0.00 7 6 -0.00 0.00 -0.00 -0.05 0.03 0.00 0.01 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 10 1 -0.00 -0.00 -0.00 -0.13 -0.08 0.00 -0.22 -0.14 0.00 11 1 0.00 0.00 -0.00 -0.01 0.52 -0.00 -0.01 0.66 -0.00 12 1 0.00 -0.00 -0.00 0.58 -0.32 -0.00 -0.04 0.02 0.00 13 1 0.00 0.00 -0.00 -0.42 -0.25 0.00 0.58 0.35 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.12 -0.00 0.00 -0.18 0.00 15 6 -0.00 -0.00 -0.03 -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 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.06 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.40 0.47 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.02 0.38 0.62 -0.00 0.00 0.00 -0.00 0.00 0.00 21 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.11 0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.01 0.12 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.00 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 88 89 90 A A A Frequencies -- 3182.7492 3193.9912 3197.8382 Red. masses -- 1.0932 1.0929 1.0934 Frc consts -- 6.5243 6.5690 6.5880 IR Inten -- 18.4566 8.7274 6.2542 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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 6 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 7 6 -0.05 0.03 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 8 6 0.00 0.03 -0.00 0.00 -0.04 0.00 0.00 0.01 -0.00 9 6 -0.03 -0.02 0.00 -0.06 -0.04 0.00 0.01 0.01 -0.00 10 1 0.32 0.20 -0.00 0.73 0.45 -0.00 -0.13 -0.08 0.00 11 1 0.00 -0.32 0.00 -0.01 0.41 -0.00 0.00 -0.13 0.00 12 1 0.62 -0.34 -0.00 -0.16 0.08 0.00 0.12 -0.07 -0.00 13 1 0.37 0.23 -0.00 -0.02 -0.01 0.00 0.27 0.16 -0.00 14 1 0.00 -0.25 0.00 -0.01 0.24 -0.00 -0.03 0.91 -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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.00 0.01 -0.00 0.01 0.01 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 220.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1470.583702 7629.995298 8642.954841 X 0.999991 -0.004156 0.000181 Y 0.004156 0.999991 0.000674 Z -0.000184 -0.000673 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05890 0.01135 0.01002 Rotational constants (GHZ): 1.22723 0.23653 0.20881 Zero-point vibrational energy 700006.4 (Joules/Mol) 167.30554 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.44 42.80 70.14 91.00 122.30 (Kelvin) 173.45 229.81 260.69 304.55 317.70 327.09 437.96 472.09 566.37 576.50 592.65 617.62 694.01 816.56 840.82 901.61 913.25 952.95 995.38 1012.40 1079.56 1122.52 1134.65 1184.26 1236.62 1243.11 1295.74 1348.59 1362.31 1368.38 1425.16 1433.60 1448.85 1461.42 1469.27 1508.88 1512.54 1521.50 1564.93 1590.25 1603.38 1655.58 1657.49 1703.94 1727.37 1734.00 1755.01 1770.42 1793.13 1831.46 1903.52 1905.58 1921.69 1950.31 1977.17 1985.74 2020.89 2029.28 2109.37 2123.95 2133.69 2139.53 2146.69 2183.75 2195.44 2197.82 2327.57 2354.48 2495.89 4317.18 4329.99 4357.88 4375.36 4401.79 4402.98 4426.15 4455.03 4463.00 4476.51 4480.17 4549.50 4564.24 4579.27 4595.44 4600.98 Zero-point correction= 0.266618 (Hartree/Particle) Thermal correction to Energy= 0.281628 Thermal correction to Enthalpy= 0.282572 Thermal correction to Gibbs Free Energy= 0.222129 Sum of electronic and zero-point Energies= -730.636914 Sum of electronic and thermal Energies= -730.621904 Sum of electronic and thermal Enthalpies= -730.620960 Sum of electronic and thermal Free Energies= -730.681403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 176.724 56.818 127.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.070 Rotational 0.889 2.981 32.939 Vibrational 174.947 50.857 52.204 Vibration 1 0.593 1.985 6.459 Vibration 2 0.594 1.984 5.846 Vibration 3 0.595 1.978 4.867 Vibration 4 0.597 1.972 4.353 Vibration 5 0.601 1.960 3.772 Vibration 6 0.609 1.932 3.091 Vibration 7 0.622 1.892 2.553 Vibration 8 0.630 1.865 2.316 Vibration 9 0.643 1.823 2.029 Vibration 10 0.648 1.809 1.952 Vibration 11 0.651 1.799 1.900 Vibration 12 0.695 1.665 1.393 Vibration 13 0.711 1.619 1.269 Vibration 14 0.761 1.484 0.986 Vibration 15 0.767 1.469 0.960 Vibration 16 0.776 1.444 0.920 Vibration 17 0.791 1.407 0.861 Vibration 18 0.839 1.289 0.704 Vibration 19 0.923 1.101 0.509 Vibration 20 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.672796-102 -102.172117 -235.259993 Total V=0 0.290873D+21 20.463703 47.119417 Vib (Bot) 0.148692-116 -116.827714 -269.005752 Vib (Bot) 1 0.948006D+01 0.976811 2.249190 Vib (Bot) 2 0.695941D+01 0.842573 1.940095 Vib (Bot) 3 0.424092D+01 0.627460 1.444780 Vib (Bot) 4 0.326385D+01 0.513730 1.182907 Vib (Bot) 5 0.242090D+01 0.383976 0.884138 Vib (Bot) 6 0.169494D+01 0.229154 0.527646 Vib (Bot) 7 0.126583D+01 0.102374 0.235725 Vib (Bot) 8 0.110804D+01 0.044555 0.102593 Vib (Bot) 9 0.937689D+00 -0.027941 -0.064337 Vib (Bot) 10 0.895480D+00 -0.047944 -0.110395 Vib (Bot) 11 0.867371D+00 -0.061795 -0.142288 Vib (Bot) 12 0.623209D+00 -0.205366 -0.472874 Vib (Bot) 13 0.570101D+00 -0.244048 -0.561941 Vib (Bot) 14 0.454880D+00 -0.342104 -0.787723 Vib (Bot) 15 0.444600D+00 -0.352030 -0.810580 Vib (Bot) 16 0.428895D+00 -0.367649 -0.846543 Vib (Bot) 17 0.406126D+00 -0.391339 -0.901091 Vib (Bot) 18 0.346024D+00 -0.460894 -1.061247 Vib (Bot) 19 0.271840D+00 -0.565687 -1.302543 Vib (Bot) 20 0.259601D+00 -0.585694 -1.348611 Vib (V=0) 0.642844D+06 5.808106 13.373658 Vib (V=0) 1 0.999323D+01 0.999706 2.301908 Vib (V=0) 2 0.747735D+01 0.873748 2.011879 Vib (V=0) 3 0.477029D+01 0.678545 1.562407 Vib (V=0) 4 0.380193D+01 0.580004 1.335508 Vib (V=0) 5 0.297199D+01 0.473048 1.089232 Vib (V=0) 6 0.226715D+01 0.355480 0.818523 Vib (V=0) 7 0.186100D+01 0.269746 0.621113 Vib (V=0) 8 0.171563D+01 0.234423 0.539779 Vib (V=0) 9 0.156267D+01 0.193866 0.446394 Vib (V=0) 10 0.152561D+01 0.183445 0.422397 Vib (V=0) 11 0.150117D+01 0.176429 0.406242 Vib (V=0) 12 0.129899D+01 0.113607 0.261589 Vib (V=0) 13 0.125830D+01 0.099783 0.229760 Vib (V=0) 14 0.117596D+01 0.070391 0.162081 Vib (V=0) 15 0.116908D+01 0.067845 0.156218 Vib (V=0) 16 0.115875D+01 0.063990 0.147341 Vib (V=0) 17 0.114416D+01 0.058486 0.134668 Vib (V=0) 18 0.110806D+01 0.044562 0.102607 Vib (V=0) 19 0.106912D+01 0.029026 0.066835 Vib (V=0) 20 0.106338D+01 0.026687 0.061449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128355D+09 8.108413 18.670312 Rotational 0.352520D+07 6.547184 15.075448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001254 -0.000002134 -0.000001685 2 6 0.000005915 -0.000001838 0.000007638 3 8 -0.000007670 0.000007503 -0.000007811 4 6 0.000005037 -0.000000073 0.000003836 5 6 -0.000000063 -0.000001839 -0.000002878 6 6 -0.000001620 0.000001583 0.000000171 7 6 0.000001744 -0.000000294 0.000001858 8 6 0.000001234 -0.000001551 -0.000003155 9 6 -0.000004758 0.000000990 -0.000001891 10 1 0.000000235 -0.000000549 0.000000762 11 1 -0.000000974 -0.000000716 0.000000469 12 1 -0.000000733 -0.000000514 -0.000000205 13 1 0.000000326 0.000000932 -0.000000506 14 1 0.000000830 0.000000488 0.000000086 15 6 0.000000559 0.000001500 0.000001642 16 6 0.000007887 -0.000001576 0.000009608 17 6 -0.000002232 0.000001944 -0.000002748 18 1 0.000001062 -0.000000992 -0.000000609 19 1 -0.000000957 0.000001420 0.000000045 20 1 0.000000216 0.000000677 0.000000327 21 8 0.000002356 0.000000341 -0.000001681 22 6 0.000001197 -0.000002603 -0.000000104 23 6 0.000000433 0.000004088 0.000000248 24 8 -0.000006622 -0.000003416 -0.000005819 25 1 -0.000001110 -0.000000702 -0.000002209 26 1 -0.000001255 -0.000001395 -0.000001253 27 1 -0.000000776 0.000000102 -0.000000219 28 1 0.000000109 0.000000412 -0.000000221 29 1 0.000000238 -0.000000146 0.000001375 30 1 0.000000091 -0.000000148 0.000001117 31 1 -0.000000159 -0.000000939 0.000002083 32 1 0.000000714 -0.000000555 0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009608 RMS 0.000002747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013184 RMS 0.000001609 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 --- 0.00129 0.00162 0.00189 0.00223 0.00314 Eigenvalues --- 0.00348 0.00696 0.01493 0.01702 0.01758 Eigenvalues --- 0.02162 0.02345 0.02489 0.02681 0.02818 Eigenvalues --- 0.02843 0.03130 0.03451 0.03751 0.04066 Eigenvalues --- 0.04103 0.04163 0.04318 0.04420 0.04510 Eigenvalues --- 0.04513 0.04959 0.05633 0.07149 0.07702 Eigenvalues --- 0.08846 0.09042 0.09203 0.09437 0.09776 Eigenvalues --- 0.10376 0.10882 0.11118 0.11326 0.11652 Eigenvalues --- 0.11773 0.12380 0.12404 0.12693 0.13447 Eigenvalues --- 0.14656 0.15531 0.17825 0.18734 0.19305 Eigenvalues --- 0.19659 0.19869 0.20457 0.21139 0.21503 Eigenvalues --- 0.22031 0.24368 0.25918 0.26361 0.26510 Eigenvalues --- 0.27269 0.28306 0.30297 0.31178 0.31394 Eigenvalues --- 0.32261 0.32656 0.32722 0.33278 0.33451 Eigenvalues --- 0.33520 0.33704 0.33773 0.33862 0.34078 Eigenvalues --- 0.34352 0.34489 0.34519 0.35469 0.35531 Eigenvalues --- 0.35730 0.36591 0.36771 0.36871 0.41102 Eigenvalues --- 0.41622 0.45525 0.45971 0.50388 0.80536 Angle between quadratic step and forces= 80.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023632 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 -0.00000 0.00000 0.00001 0.00001 2.87142 R2 2.87760 0.00000 0.00000 -0.00000 -0.00000 2.87760 R3 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R4 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 R5 2.29846 -0.00001 0.00000 -0.00002 -0.00002 2.29845 R6 2.83867 -0.00000 0.00000 -0.00001 -0.00001 2.83866 R7 2.64403 -0.00000 0.00000 -0.00001 -0.00001 2.64402 R8 2.64224 0.00000 0.00000 0.00001 0.00001 2.64225 R9 2.62055 0.00000 0.00000 0.00001 0.00001 2.62055 R10 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R11 2.63313 -0.00000 0.00000 -0.00001 -0.00001 2.63313 R12 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R13 2.62805 0.00000 0.00000 0.00001 0.00001 2.62806 R14 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R15 2.62750 -0.00000 0.00000 -0.00001 -0.00001 2.62749 R16 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R17 2.04488 -0.00000 0.00000 -0.00000 -0.00000 2.04488 R18 2.88396 0.00001 0.00000 0.00001 0.00001 2.88397 R19 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 R20 2.06270 0.00000 0.00000 0.00001 0.00001 2.06270 R21 2.88249 -0.00000 0.00000 -0.00001 -0.00001 2.88248 R22 2.72453 -0.00000 0.00000 0.00001 0.00001 2.72454 R23 2.70002 0.00000 0.00000 -0.00000 -0.00000 2.70002 R24 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R25 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R26 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R27 2.69613 0.00000 0.00000 0.00000 0.00000 2.69613 R28 2.88111 -0.00000 0.00000 -0.00000 -0.00000 2.88110 R29 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R30 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R31 2.68955 0.00000 0.00000 -0.00001 -0.00001 2.68954 R32 2.05901 0.00000 0.00000 -0.00000 -0.00000 2.05901 R33 2.07131 0.00000 0.00000 0.00000 0.00000 2.07132 A1 1.97354 0.00000 0.00000 -0.00001 -0.00001 1.97354 A2 1.89216 -0.00000 0.00000 0.00001 0.00001 1.89217 A3 1.89477 -0.00000 0.00000 -0.00003 -0.00003 1.89473 A4 1.92188 0.00000 0.00000 0.00002 0.00002 1.92190 A5 1.92509 0.00000 0.00000 -0.00001 -0.00001 1.92508 A6 1.85205 0.00000 0.00000 0.00002 0.00002 1.85206 A7 2.11468 -0.00000 0.00000 -0.00001 -0.00001 2.11468 A8 2.07053 0.00000 0.00000 0.00000 0.00000 2.07054 A9 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A10 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 A11 2.14324 -0.00000 0.00000 -0.00001 -0.00001 2.14323 A12 2.07585 0.00000 0.00000 0.00000 0.00000 2.07585 A13 2.10453 -0.00000 0.00000 -0.00000 -0.00000 2.10453 A14 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 A15 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A16 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A17 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A18 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A19 2.09265 0.00000 0.00000 0.00000 0.00000 2.09266 A20 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A21 2.09470 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A22 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A23 2.09608 -0.00000 0.00000 -0.00001 -0.00001 2.09607 A24 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A25 2.10307 -0.00000 0.00000 -0.00000 -0.00000 2.10307 A26 2.10111 -0.00000 0.00000 -0.00001 -0.00001 2.10111 A27 2.07900 0.00000 0.00000 0.00001 0.00001 2.07901 A28 1.98673 0.00000 0.00000 0.00001 0.00001 1.98675 A29 1.92056 -0.00000 0.00000 -0.00001 -0.00001 1.92055 A30 1.91797 -0.00000 0.00000 -0.00000 -0.00000 1.91797 A31 1.88979 -0.00000 0.00000 0.00001 0.00001 1.88981 A32 1.88868 -0.00000 0.00000 -0.00001 -0.00001 1.88867 A33 1.85514 0.00000 0.00000 -0.00001 -0.00001 1.85512 A34 1.95154 -0.00000 0.00000 0.00001 0.00001 1.95155 A35 1.93051 0.00000 0.00000 0.00000 0.00000 1.93051 A36 1.90132 0.00000 0.00000 0.00003 0.00003 1.90135 A37 1.89670 -0.00000 0.00000 -0.00001 -0.00001 1.89669 A38 1.93678 -0.00000 0.00000 -0.00000 -0.00000 1.93678 A39 1.84417 -0.00000 0.00000 -0.00002 -0.00002 1.84414 A40 1.92810 0.00000 0.00000 0.00002 0.00002 1.92812 A41 1.92529 -0.00000 0.00000 -0.00001 -0.00001 1.92528 A42 1.92034 -0.00000 0.00000 -0.00001 -0.00001 1.92033 A43 1.89909 -0.00000 0.00000 0.00000 0.00000 1.89909 A44 1.88920 -0.00000 0.00000 -0.00000 -0.00000 1.88920 A45 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A46 1.90615 0.00000 0.00000 0.00001 0.00001 1.90616 A47 1.80733 0.00000 0.00000 0.00000 0.00000 1.80734 A48 1.92038 -0.00000 0.00000 0.00000 0.00000 1.92038 A49 1.90354 0.00000 0.00000 0.00001 0.00001 1.90356 A50 1.94657 -0.00000 0.00000 -0.00000 -0.00000 1.94656 A51 1.97949 -0.00000 0.00000 -0.00001 -0.00001 1.97948 A52 1.90404 0.00000 0.00000 -0.00000 -0.00000 1.90404 A53 1.78982 -0.00000 0.00000 -0.00001 -0.00001 1.78981 A54 1.98838 0.00000 0.00000 0.00001 0.00001 1.98839 A55 1.94992 -0.00000 0.00000 -0.00001 -0.00001 1.94990 A56 1.88993 0.00000 0.00000 0.00002 0.00002 1.88994 A57 1.93795 0.00000 0.00000 0.00001 0.00001 1.93796 A58 1.90477 -0.00000 0.00000 -0.00001 -0.00001 1.90477 A59 1.86906 0.00000 0.00000 0.00001 0.00001 1.86907 D1 -0.00428 -0.00000 0.00000 0.00005 0.00005 -0.00423 D2 3.13734 -0.00000 0.00000 0.00004 0.00004 3.13738 D3 2.13200 0.00000 0.00000 0.00008 0.00008 2.13208 D4 -1.00957 0.00000 0.00000 0.00007 0.00007 -1.00950 D5 -2.14653 0.00000 0.00000 0.00009 0.00009 -2.14644 D6 0.99509 0.00000 0.00000 0.00008 0.00008 0.99517 D7 3.13056 0.00000 0.00000 0.00034 0.00034 3.13090 D8 -1.02787 0.00000 0.00000 0.00036 0.00036 -1.02751 D9 1.00916 0.00000 0.00000 0.00034 0.00034 1.00951 D10 1.01095 0.00000 0.00000 0.00031 0.00031 1.01126 D11 3.13571 0.00000 0.00000 0.00034 0.00034 3.13604 D12 -1.11044 0.00000 0.00000 0.00032 0.00032 -1.11013 D13 -1.02733 -0.00000 0.00000 0.00028 0.00028 -1.02704 D14 1.09743 0.00000 0.00000 0.00031 0.00031 1.09774 D15 3.13446 -0.00000 0.00000 0.00029 0.00029 3.13475 D16 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14044 D17 -0.00096 0.00000 0.00000 0.00002 0.00002 -0.00094 D18 -0.00113 -0.00000 0.00000 -0.00001 -0.00001 -0.00114 D19 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 D20 -3.14134 -0.00000 0.00000 -0.00001 -0.00001 -3.14135 D21 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D22 0.00007 -0.00000 0.00000 -0.00003 -0.00003 0.00004 D23 3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D24 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D25 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D26 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D27 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D28 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D29 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D30 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D33 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D34 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D35 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D36 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D37 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D38 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D40 -0.00007 -0.00000 0.00000 -0.00001 -0.00001 -0.00008 D41 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D42 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D43 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D44 -3.09784 0.00000 0.00000 0.00001 0.00001 -3.09783 D45 -0.98139 0.00000 0.00000 0.00000 0.00000 -0.98139 D46 1.03832 -0.00000 0.00000 -0.00001 -0.00001 1.03831 D47 1.04363 0.00000 0.00000 -0.00000 -0.00000 1.04363 D48 -3.12310 -0.00000 0.00000 -0.00001 -0.00001 -3.12311 D49 -1.10339 -0.00000 0.00000 -0.00002 -0.00002 -1.10342 D50 -0.96026 0.00000 0.00000 0.00001 0.00001 -0.96025 D51 1.15619 0.00000 0.00000 -0.00000 -0.00000 1.15619 D52 -3.10729 -0.00000 0.00000 -0.00001 -0.00001 -3.10730 D53 -3.08637 -0.00000 0.00000 -0.00002 -0.00002 -3.08638 D54 -0.98600 -0.00000 0.00000 -0.00001 -0.00001 -0.98601 D55 1.11193 -0.00000 0.00000 -0.00002 -0.00002 1.11191 D56 1.06092 -0.00000 0.00000 -0.00002 -0.00002 1.06090 D57 -3.12190 -0.00000 0.00000 -0.00001 -0.00001 -3.12191 D58 -1.02397 -0.00000 0.00000 -0.00002 -0.00002 -1.02399 D59 -0.95960 0.00000 0.00000 0.00002 0.00002 -0.95958 D60 1.14076 0.00000 0.00000 0.00003 0.00003 1.14079 D61 -3.04449 0.00000 0.00000 0.00002 0.00002 -3.04447 D62 2.14735 0.00000 0.00000 0.00007 0.00007 2.14742 D63 -1.98725 0.00000 0.00000 0.00008 0.00008 -1.98717 D64 0.09229 -0.00000 0.00000 0.00005 0.00005 0.09234 D65 -2.52562 -0.00000 0.00000 -0.00006 -0.00006 -2.52568 D66 1.60173 -0.00000 0.00000 -0.00009 -0.00009 1.60164 D67 -0.45108 0.00000 0.00000 -0.00006 -0.00006 -0.45113 D68 0.27058 0.00000 0.00000 -0.00003 -0.00003 0.27054 D69 -1.81194 0.00000 0.00000 -0.00003 -0.00003 -1.81197 D70 2.38335 0.00000 0.00000 -0.00004 -0.00004 2.38331 D71 -0.53135 0.00000 0.00000 0.00000 0.00000 -0.53135 D72 -2.56936 -0.00000 0.00000 -0.00001 -0.00001 -2.56937 D73 1.54528 0.00000 0.00000 -0.00000 -0.00000 1.54528 D74 1.53309 0.00000 0.00000 0.00001 0.00001 1.53309 D75 -0.50492 0.00000 0.00000 -0.00001 -0.00001 -0.50492 D76 -2.67347 0.00000 0.00000 0.00000 0.00000 -2.67346 D77 -2.59206 0.00000 0.00000 -0.00001 -0.00001 -2.59207 D78 1.65312 -0.00000 0.00000 -0.00002 -0.00002 1.65310 D79 -0.51543 -0.00000 0.00000 -0.00001 -0.00001 -0.51544 D80 0.60662 -0.00000 0.00000 0.00004 0.00004 0.60666 D81 2.71391 -0.00000 0.00000 0.00005 0.00005 2.71395 D82 -1.47838 0.00000 0.00000 0.00005 0.00005 -1.47833 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.831715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2163 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5022 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3982 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3867 -DE/DX = 0.0 ! ! R10 R(5,14) 1.0824 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3934 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3907 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3904 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0835 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R18 R(15,16) 1.5261 -DE/DX = 0.0 ! ! R19 R(15,29) 1.0918 -DE/DX = 0.0 ! ! R20 R(15,30) 1.0915 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5253 -DE/DX = 0.0 ! ! R22 R(16,21) 1.4418 -DE/DX = 0.0 ! ! R23 R(16,24) 1.4288 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0908 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0912 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0909 -DE/DX = 0.0 ! ! R27 R(21,22) 1.4267 -DE/DX = 0.0 ! ! R28 R(22,23) 1.5246 -DE/DX = 0.0 ! ! R29 R(22,27) 1.0958 -DE/DX = 0.0 ! ! R30 R(22,28) 1.0914 -DE/DX = 0.0 ! ! R31 R(23,24) 1.4232 -DE/DX = 0.0 ! ! R32 R(23,25) 1.0896 -DE/DX = 0.0 ! ! R33 R(23,26) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.0757 -DE/DX = 0.0 ! ! A2 A(2,1,31) 108.4129 -DE/DX = 0.0 ! ! A3 A(2,1,32) 108.5621 -DE/DX = 0.0 ! ! A4 A(15,1,31) 110.1153 -DE/DX = 0.0 ! ! A5 A(15,1,32) 110.2997 -DE/DX = 0.0 ! ! A6 A(31,1,32) 106.1144 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1623 -DE/DX = 0.0 ! ! A8 A(1,2,4) 118.6327 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.205 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.2643 -DE/DX = 0.0 ! ! A11 A(2,4,9) 122.7985 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.9372 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5807 -DE/DX = 0.0 ! ! A14 A(4,5,14) 118.283 -DE/DX = 0.0 ! ! A15 A(6,5,14) 121.1363 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0446 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.9394 -DE/DX = 0.0 ! ! A18 A(7,6,13) 120.016 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.9003 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.0821 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.0176 -DE/DX = 0.0 ! ! A22 A(7,8,9) 120.0399 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.0963 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8639 -DE/DX = 0.0 ! ! A25 A(4,9,8) 120.4973 -DE/DX = 0.0 ! ! A26 A(4,9,10) 120.385 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.1177 -DE/DX = 0.0 ! ! A28 A(1,15,16) 113.8315 -DE/DX = 0.0 ! ! A29 A(1,15,29) 110.0399 -DE/DX = 0.0 ! ! A30 A(1,15,30) 109.8918 -DE/DX = 0.0 ! ! A31 A(16,15,29) 108.2771 -DE/DX = 0.0 ! ! A32 A(16,15,30) 108.2136 -DE/DX = 0.0 ! ! A33 A(29,15,30) 106.2914 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.8148 -DE/DX = 0.0 ! ! A35 A(15,16,21) 110.6102 -DE/DX = 0.0 ! ! A36 A(15,16,24) 108.9377 -DE/DX = 0.0 ! ! A37 A(17,16,21) 108.673 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.9694 -DE/DX = 0.0 ! ! A39 A(21,16,24) 105.6631 -DE/DX = 0.0 ! ! A40 A(16,17,18) 110.4721 -DE/DX = 0.0 ! ! A41 A(16,17,19) 110.3109 -DE/DX = 0.0 ! ! A42 A(16,17,20) 110.0273 -DE/DX = 0.0 ! ! A43 A(18,17,19) 108.8097 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.2432 -DE/DX = 0.0 ! ! A45 A(19,17,20) 108.9279 -DE/DX = 0.0 ! ! A46 A(16,21,22) 109.2146 -DE/DX = 0.0 ! ! A47 A(21,22,23) 103.5525 -DE/DX = 0.0 ! ! A48 A(21,22,27) 110.0295 -DE/DX = 0.0 ! ! A49 A(21,22,28) 109.065 -DE/DX = 0.0 ! ! A50 A(23,22,27) 111.5302 -DE/DX = 0.0 ! ! A51 A(23,22,28) 113.4166 -DE/DX = 0.0 ! ! A52 A(27,22,28) 109.0934 -DE/DX = 0.0 ! ! A53 A(22,23,24) 102.549 -DE/DX = 0.0 ! ! A54 A(22,23,25) 113.9257 -DE/DX = 0.0 ! ! A55 A(22,23,26) 111.7219 -DE/DX = 0.0 ! ! A56 A(24,23,25) 108.2848 -DE/DX = 0.0 ! ! A57 A(24,23,26) 111.0366 -DE/DX = 0.0 ! ! A58 A(25,23,26) 109.1356 -DE/DX = 0.0 ! ! A59 A(16,24,23) 107.0894 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -0.245 -DE/DX = 0.0 ! ! D2 D(15,1,2,4) 179.7563 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 122.1546 -DE/DX = 0.0 ! ! D4 D(31,1,2,4) -57.8441 -DE/DX = 0.0 ! ! D5 D(32,1,2,3) -122.9871 -DE/DX = 0.0 ! ! D6 D(32,1,2,4) 57.0142 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 179.3678 -DE/DX = 0.0 ! ! D8 D(2,1,15,29) -58.8928 -DE/DX = 0.0 ! ! D9 D(2,1,15,30) 57.8208 -DE/DX = 0.0 ! ! D10 D(31,1,15,16) 57.9232 -DE/DX = 0.0 ! ! D11 D(31,1,15,29) 179.6627 -DE/DX = 0.0 ! ! D12 D(31,1,15,30) -63.6238 -DE/DX = 0.0 ! ! D13 D(32,1,15,16) -58.8614 -DE/DX = 0.0 ! ! D14 D(32,1,15,29) 62.8781 -DE/DX = 0.0 ! ! D15 D(32,1,15,30) 179.5916 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) 179.934 -DE/DX = 0.0 ! ! D17 D(1,2,4,9) -0.055 -DE/DX = 0.0 ! ! D18 D(3,2,4,5) -0.0647 -DE/DX = 0.0 ! ! D19 D(3,2,4,9) 179.9463 -DE/DX = 0.0 ! ! D20 D(2,4,5,6) -179.9857 -DE/DX = 0.0 ! ! D21 D(2,4,5,14) 0.0093 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) 0.0037 -DE/DX = 0.0 ! ! D23 D(9,4,5,14) 179.9988 -DE/DX = 0.0 ! ! D24 D(2,4,9,8) 179.9895 -DE/DX = 0.0 ! ! D25 D(2,4,9,10) -0.0244 -DE/DX = 0.0 ! ! D26 D(5,4,9,8) 0.0006 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) 179.9866 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -0.0045 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 179.9952 -DE/DX = 0.0 ! ! D30 D(14,5,6,7) -179.9994 -DE/DX = 0.0 ! ! D31 D(14,5,6,13) 0.0003 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 0.001 -DE/DX = 0.0 ! ! D33 D(5,6,7,12) -179.9967 -DE/DX = 0.0 ! ! D34 D(13,6,7,8) -179.9988 -DE/DX = 0.0 ! ! D35 D(13,6,7,12) 0.0035 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 0.0033 -DE/DX = 0.0 ! ! D37 D(6,7,8,11) -179.9955 -DE/DX = 0.0 ! ! D38 D(12,7,8,9) -179.999 -DE/DX = 0.0 ! ! D39 D(12,7,8,11) 0.0022 -DE/DX = 0.0 ! ! D40 D(7,8,9,4) -0.0041 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -179.9903 -DE/DX = 0.0 ! ! D42 D(11,8,9,4) 179.9948 -DE/DX = 0.0 ! ! D43 D(11,8,9,10) 0.0086 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -177.493 -DE/DX = 0.0 ! ! D45 D(1,15,16,21) -56.2294 -DE/DX = 0.0 ! ! D46 D(1,15,16,24) 59.4913 -DE/DX = 0.0 ! ! D47 D(29,15,16,17) 59.7958 -DE/DX = 0.0 ! ! D48 D(29,15,16,21) -178.9405 -DE/DX = 0.0 ! ! D49 D(29,15,16,24) -63.2198 -DE/DX = 0.0 ! ! D50 D(30,15,16,17) -55.0189 -DE/DX = 0.0 ! ! D51 D(30,15,16,21) 66.2448 -DE/DX = 0.0 ! ! D52 D(30,15,16,24) -178.0345 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) -176.8358 -DE/DX = 0.0 ! ! D54 D(15,16,17,19) -56.4939 -DE/DX = 0.0 ! ! D55 D(15,16,17,20) 63.7088 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) 60.7863 -DE/DX = 0.0 ! ! D57 D(21,16,17,19) -178.8718 -DE/DX = 0.0 ! ! D58 D(21,16,17,20) -58.6691 -DE/DX = 0.0 ! ! D59 D(24,16,17,18) -54.9809 -DE/DX = 0.0 ! ! D60 D(24,16,17,19) 65.361 -DE/DX = 0.0 ! ! D61 D(24,16,17,20) -174.4363 -DE/DX = 0.0 ! ! D62 D(15,16,21,22) 123.0338 -DE/DX = 0.0 ! ! D63 D(17,16,21,22) -113.8611 -DE/DX = 0.0 ! ! D64 D(24,16,21,22) 5.2878 -DE/DX = 0.0 ! ! D65 D(15,16,24,23) -144.7074 -DE/DX = 0.0 ! ! D66 D(17,16,24,23) 91.7722 -DE/DX = 0.0 ! ! D67 D(21,16,24,23) -25.8448 -DE/DX = 0.0 ! ! D68 D(16,21,22,23) 15.5029 -DE/DX = 0.0 ! ! D69 D(16,21,22,27) -103.8166 -DE/DX = 0.0 ! ! D70 D(16,21,22,28) 136.5557 -DE/DX = 0.0 ! ! D71 D(21,22,23,24) -30.4444 -DE/DX = 0.0 ! ! D72 D(21,22,23,25) -147.2133 -DE/DX = 0.0 ! ! D73 D(21,22,23,26) 88.5378 -DE/DX = 0.0 ! ! D74 D(27,22,23,24) 87.8394 -DE/DX = 0.0 ! ! D75 D(27,22,23,25) -28.9295 -DE/DX = 0.0 ! ! D76 D(27,22,23,26) -153.1784 -DE/DX = 0.0 ! ! D77 D(28,22,23,24) -148.5142 -DE/DX = 0.0 ! ! D78 D(28,22,23,25) 94.7169 -DE/DX = 0.0 ! ! D79 D(28,22,23,26) -29.532 -DE/DX = 0.0 ! ! D80 D(22,23,24,16) 34.7569 -DE/DX = 0.0 ! ! D81 D(25,23,24,16) 155.4954 -DE/DX = 0.0 ! ! D82 D(26,23,24,16) -84.705 -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 0.142635D+01 0.362541D+01 0.120931D+02 x -0.823784D+00 -0.209385D+01 -0.698433D+01 y 0.741165D+00 0.188385D+01 0.628386D+01 z -0.898063D+00 -0.228265D+01 -0.761410D+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 0.161531D+03 0.239364D+02 0.266328D+02 aniso 0.858958D+02 0.127284D+02 0.141623D+02 xx 0.152574D+03 0.226091D+02 0.251560D+02 yx -0.398646D+02 -0.590733D+01 -0.657279D+01 yy 0.145260D+03 0.215252D+02 0.239501D+02 zx -0.115236D+02 -0.170762D+01 -0.189998D+01 zy 0.157059D+02 0.232737D+01 0.258955D+01 zz 0.186758D+03 0.276747D+02 0.307923D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.25029250 -0.33158479 -0.05701563 6 -1.37135005 -2.01808569 -1.72165498 8 -1.18423005 -1.96254923 -4.01181280 6 -3.22755646 -3.77227991 -0.48255807 6 -4.71520251 -5.31676270 -2.02928296 6 -6.45819403 -6.96949601 -0.98156269 6 -6.74118274 -7.10402616 1.63285966 6 -5.27309719 -5.57837750 3.18971205 6 -3.52578238 -3.92135228 2.13856548 1 -2.39805424 -2.74754516 3.37628685 1 -5.48809724 -5.67818628 5.22338335 1 -8.10287211 -8.39526314 2.45286130 1 -7.60020322 -8.15651753 -2.19787704 1 -4.46791642 -5.18502983 -4.05534890 6 2.05116439 1.33781579 -1.55718990 6 3.67608888 3.06674010 0.08222283 6 5.36115756 4.77962329 -1.51004699 1 6.57849709 5.92066728 -0.29947393 1 6.54340910 3.65175202 -2.76797311 1 4.20268214 6.05300521 -2.64432339 8 2.11087371 4.62319829 1.67927998 6 2.79722847 4.22301496 4.25569285 6 5.35235124 2.90390269 4.07663854 8 5.15047124 1.55083835 1.76100886 1 5.70064296 1.54957723 5.58793835 1 6.91382250 4.26319800 4.00983566 1 1.38769398 3.02603154 5.18744059 1 2.88056097 6.04356907 5.22125491 1 3.30497638 0.17055134 -2.70721038 1 0.98513147 2.51359577 -2.87470440 1 -1.00064088 0.83623385 1.10571796 1 1.30742442 -1.52610438 1.25880549 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.142635D+01 0.362541D+01 0.120931D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.142635D+01 0.362541D+01 0.120931D+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 0.161531D+03 0.239364D+02 0.266328D+02 aniso 0.858958D+02 0.127284D+02 0.141623D+02 xx 0.159296D+03 0.236053D+02 0.262644D+02 yx 0.487883D+02 0.722968D+01 0.804410D+01 yy 0.155875D+03 0.230983D+02 0.257003D+02 zx -0.511160D+01 -0.757461D+00 -0.842789D+00 zy -0.182408D+01 -0.270301D+00 -0.300750D+00 zz 0.169420D+03 0.251055D+02 0.279336D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C13H16O3\ESSELMAN\01-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C13H16O3\\0,1\C,0.1550776521,0.1551080201,0.0336779498\ C,0.1456998224,0.2839313861,1.5476664817\O,0.9189699785,-0.3520855925, 2.2382490054\C,-0.8432559801,1.2182333404,2.1844812929\C,-0.846117456, 1.3298375183,3.5791787161\C,-1.7388234509,2.1777541328,4.2172565912\C, 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THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 5 hours 8 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 21.6 seconds. File lengths (MBytes): RWF= 714 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 09:54:05 2026.