Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385344/Gau-233279.inp" -scrdir="/scratch/webmo-1704971/385344/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 233281. 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 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C17H17O2(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 4 B4 3 A3 1 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 1 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 1 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 O 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 1 D30 0 H 26 B33 25 A32 1 D31 0 H 25 B34 1 A33 2 D32 0 H 25 B35 1 A34 2 D33 0 Variables: B1 1.43294 B2 1.54673 B3 1.39433 B4 1.39295 B5 1.38515 B6 1.38973 B7 1.38668 B8 1.08389 B9 1.08334 B10 1.08317 B11 1.08345 B12 1.07948 B13 1.53889 B14 1.39055 B15 1.39478 B16 1.3864 B17 1.39209 B18 1.38572 B19 1.08442 B20 1.08346 B21 1.08324 B22 1.08366 B23 1.07919 B24 1.55108 B25 1.53037 B26 1.51663 B27 1.51376 B28 1.08824 B29 1.09393 B30 1.094 B31 1.20924 B32 1.09158 B33 1.09606 B34 1.08978 B35 1.09446 A1 108.54441 A2 123.68176 A3 121.046 A4 120.52529 A5 119.27937 A6 120.00508 A7 118.42327 A8 120.08295 A9 120.36585 A10 119.51701 A11 120.44328 A12 111.17102 A13 122.57834 A14 120.52978 A15 120.3964 A16 119.36222 A17 120.17669 A18 119.55057 A19 120.1186 A20 120.40258 A21 119.58292 A22 119.12012 A23 105.35356 A24 115.04089 A25 113.83985 A26 116.19543 A27 110.20382 A28 109.73907 A29 110.49899 A30 122.128 A31 111.58465 A32 110.49096 A33 107.92327 A34 109.25547 D1 -113.16832 D2 179.6473 D3 -0.55489 D4 0.2069 D5 0.45442 D6 176.71018 D7 179.4215 D8 -179.58658 D9 179.99583 D10 0.74762 D11 119.01933 D12 6.28759 D13 -179.83508 D14 -0.35857 D15 -0.43765 D16 0.72616 D17 178.63652 D18 179.95584 D19 179.75528 D20 179.94521 D21 2.18319 D22 -122.28248 D23 -58.39845 D24 179.30057 D25 167.79964 D26 177.25263 D27 -62.00156 D28 55.58447 D29 -6.19466 D30 -57.43922 D31 59.33982 D32 62.80824 D33 179.04924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4329 estimate D2E/DX2 ! ! R2 R(1,3) 1.5467 estimate D2E/DX2 ! ! R3 R(1,14) 1.5389 estimate D2E/DX2 ! ! R4 R(1,25) 1.5511 estimate D2E/DX2 ! ! R5 R(3,4) 1.3943 estimate D2E/DX2 ! ! R6 R(3,8) 1.4005 estimate D2E/DX2 ! ! R7 R(4,5) 1.3929 estimate D2E/DX2 ! ! R8 R(4,13) 1.0795 estimate D2E/DX2 ! ! R9 R(5,6) 1.3852 estimate D2E/DX2 ! ! R10 R(5,12) 1.0834 estimate D2E/DX2 ! ! R11 R(6,7) 1.3897 estimate D2E/DX2 ! ! R12 R(6,11) 1.0832 estimate D2E/DX2 ! ! R13 R(7,8) 1.3867 estimate D2E/DX2 ! ! R14 R(7,10) 1.0833 estimate D2E/DX2 ! ! R15 R(8,9) 1.0839 estimate D2E/DX2 ! ! R16 R(14,15) 1.3905 estimate D2E/DX2 ! ! R17 R(14,19) 1.3967 estimate D2E/DX2 ! ! R18 R(15,16) 1.3948 estimate D2E/DX2 ! ! R19 R(15,24) 1.0792 estimate D2E/DX2 ! ! R20 R(16,17) 1.3864 estimate D2E/DX2 ! ! R21 R(16,23) 1.0837 estimate D2E/DX2 ! ! R22 R(17,18) 1.3921 estimate D2E/DX2 ! ! R23 R(17,22) 1.0832 estimate D2E/DX2 ! ! R24 R(18,19) 1.3857 estimate D2E/DX2 ! ! R25 R(18,21) 1.0835 estimate D2E/DX2 ! ! R26 R(19,20) 1.0844 estimate D2E/DX2 ! ! R27 R(25,26) 1.5304 estimate D2E/DX2 ! ! R28 R(25,35) 1.0898 estimate D2E/DX2 ! ! R29 R(25,36) 1.0945 estimate D2E/DX2 ! ! R30 R(26,27) 1.5166 estimate D2E/DX2 ! ! R31 R(26,33) 1.0916 estimate D2E/DX2 ! ! R32 R(26,34) 1.0961 estimate D2E/DX2 ! ! R33 R(27,28) 1.5138 estimate D2E/DX2 ! ! R34 R(27,32) 1.2092 estimate D2E/DX2 ! ! R35 R(28,29) 1.0882 estimate D2E/DX2 ! ! R36 R(28,30) 1.0939 estimate D2E/DX2 ! ! R37 R(28,31) 1.094 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.5444 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.171 estimate D2E/DX2 ! ! A3 A(2,1,25) 105.3536 estimate D2E/DX2 ! ! A4 A(3,1,14) 108.3013 estimate D2E/DX2 ! ! A5 A(3,1,25) 113.8336 estimate D2E/DX2 ! ! A6 A(14,1,25) 109.6443 estimate D2E/DX2 ! ! A7 A(1,3,4) 123.6818 estimate D2E/DX2 ! ! A8 A(1,3,8) 118.7783 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.5375 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.046 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.4433 estimate D2E/DX2 ! ! A12 A(5,4,13) 118.5018 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5253 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.517 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.9554 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.2794 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.3659 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.3545 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0051 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.083 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.9039 estimate D2E/DX2 ! ! A22 A(3,8,7) 121.6016 estimate D2E/DX2 ! ! A23 A(3,8,9) 119.9281 estimate D2E/DX2 ! ! A24 A(7,8,9) 118.4233 estimate D2E/DX2 ! ! A25 A(1,14,15) 122.5783 estimate D2E/DX2 ! ! A26 A(1,14,19) 118.7866 estimate D2E/DX2 ! ! A27 A(15,14,19) 118.6316 estimate D2E/DX2 ! ! A28 A(14,15,16) 120.5298 estimate D2E/DX2 ! ! A29 A(14,15,24) 119.1201 estimate D2E/DX2 ! ! A30 A(16,15,24) 120.3191 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.3964 estimate D2E/DX2 ! ! A32 A(15,16,23) 119.5829 estimate D2E/DX2 ! ! A33 A(17,16,23) 120.02 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.3622 estimate D2E/DX2 ! ! A35 A(16,17,22) 120.4026 estimate D2E/DX2 ! ! A36 A(18,17,22) 120.2349 estimate D2E/DX2 ! ! A37 A(17,18,19) 120.1767 estimate D2E/DX2 ! ! A38 A(17,18,21) 120.1186 estimate D2E/DX2 ! ! A39 A(19,18,21) 119.7002 estimate D2E/DX2 ! ! A40 A(14,19,18) 120.8959 estimate D2E/DX2 ! ! A41 A(14,19,20) 119.5438 estimate D2E/DX2 ! ! A42 A(18,19,20) 119.5506 estimate D2E/DX2 ! ! A43 A(1,25,26) 115.0409 estimate D2E/DX2 ! ! A44 A(1,25,35) 107.9233 estimate D2E/DX2 ! ! A45 A(1,25,36) 109.2555 estimate D2E/DX2 ! ! A46 A(26,25,35) 108.4446 estimate D2E/DX2 ! ! A47 A(26,25,36) 108.7015 estimate D2E/DX2 ! ! A48 A(35,25,36) 107.1976 estimate D2E/DX2 ! ! A49 A(25,26,27) 113.8399 estimate D2E/DX2 ! ! A50 A(25,26,33) 111.5847 estimate D2E/DX2 ! ! A51 A(25,26,34) 110.491 estimate D2E/DX2 ! ! A52 A(27,26,33) 108.5288 estimate D2E/DX2 ! ! A53 A(27,26,34) 106.6429 estimate D2E/DX2 ! ! A54 A(33,26,34) 105.2879 estimate D2E/DX2 ! ! A55 A(26,27,28) 116.1954 estimate D2E/DX2 ! ! A56 A(26,27,32) 122.128 estimate D2E/DX2 ! ! A57 A(28,27,32) 121.3962 estimate D2E/DX2 ! ! A58 A(27,28,29) 110.2038 estimate D2E/DX2 ! ! A59 A(27,28,30) 109.7391 estimate D2E/DX2 ! ! A60 A(27,28,31) 110.499 estimate D2E/DX2 ! ! A61 A(29,28,30) 109.569 estimate D2E/DX2 ! ! A62 A(29,28,31) 109.9107 estimate D2E/DX2 ! ! A63 A(30,28,31) 106.8578 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -113.1683 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 66.2444 estimate D2E/DX2 ! ! D3 D(14,1,3,4) 126.0227 estimate D2E/DX2 ! ! D4 D(14,1,3,8) -54.5646 estimate D2E/DX2 ! ! D5 D(25,1,3,4) 3.8002 estimate D2E/DX2 ! ! D6 D(25,1,3,8) -176.7871 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 6.2876 estimate D2E/DX2 ! ! D8 D(2,1,14,19) -174.3996 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 125.4524 estimate D2E/DX2 ! ! D10 D(3,1,14,19) -55.2348 estimate D2E/DX2 ! ! D11 D(25,1,14,15) -109.7992 estimate D2E/DX2 ! ! D12 D(25,1,14,19) 69.5136 estimate D2E/DX2 ! ! D13 D(2,1,25,26) -58.3984 estimate D2E/DX2 ! ! D14 D(2,1,25,35) 62.8082 estimate D2E/DX2 ! ! D15 D(2,1,25,36) 179.0492 estimate D2E/DX2 ! ! D16 D(3,1,25,26) -177.2049 estimate D2E/DX2 ! ! D17 D(3,1,25,35) -55.9982 estimate D2E/DX2 ! ! D18 D(3,1,25,36) 60.2428 estimate D2E/DX2 ! ! D19 D(14,1,25,26) 61.3158 estimate D2E/DX2 ! ! D20 D(14,1,25,35) -177.4775 estimate D2E/DX2 ! ! D21 D(14,1,25,36) -61.2365 estimate D2E/DX2 ! ! D22 D(1,3,4,5) 179.6473 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.7476 estimate D2E/DX2 ! ! D24 D(8,3,4,5) 0.2278 estimate D2E/DX2 ! ! D25 D(8,3,4,13) -178.6718 estimate D2E/DX2 ! ! D26 D(1,3,8,7) -179.0055 estimate D2E/DX2 ! ! D27 D(1,3,8,9) 3.5293 estimate D2E/DX2 ! ! D28 D(4,3,8,7) 0.4434 estimate D2E/DX2 ! ! D29 D(4,3,8,9) -177.0218 estimate D2E/DX2 ! ! D30 D(3,4,5,6) -0.5549 estimate D2E/DX2 ! ! D31 D(3,4,5,12) 179.9958 estimate D2E/DX2 ! ! D32 D(13,4,5,6) 178.3657 estimate D2E/DX2 ! ! D33 D(13,4,5,12) -1.0836 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 0.2069 estimate D2E/DX2 ! ! D35 D(4,5,6,11) -179.5866 estimate D2E/DX2 ! ! D36 D(12,5,6,7) 179.6538 estimate D2E/DX2 ! ! D37 D(12,5,6,11) -0.1397 estimate D2E/DX2 ! ! D38 D(5,6,7,8) 0.4544 estimate D2E/DX2 ! ! D39 D(5,6,7,10) 179.4215 estimate D2E/DX2 ! ! D40 D(11,6,7,8) -179.7521 estimate D2E/DX2 ! ! D41 D(11,6,7,10) -0.785 estimate D2E/DX2 ! ! D42 D(6,7,8,3) -0.792 estimate D2E/DX2 ! ! D43 D(6,7,8,9) 176.7102 estimate D2E/DX2 ! ! D44 D(10,7,8,3) -179.7609 estimate D2E/DX2 ! ! D45 D(10,7,8,9) -2.2588 estimate D2E/DX2 ! ! D46 D(1,14,15,16) -179.8351 estimate D2E/DX2 ! ! D47 D(1,14,15,24) 2.1832 estimate D2E/DX2 ! ! D48 D(19,14,15,16) 0.8511 estimate D2E/DX2 ! ! D49 D(19,14,15,24) -177.1306 estimate D2E/DX2 ! ! D50 D(1,14,19,18) -179.9028 estimate D2E/DX2 ! ! D51 D(1,14,19,20) 1.2356 estimate D2E/DX2 ! ! D52 D(15,14,19,18) -0.5625 estimate D2E/DX2 ! ! D53 D(15,14,19,20) -179.4241 estimate D2E/DX2 ! ! D54 D(14,15,16,17) -0.3586 estimate D2E/DX2 ! ! D55 D(14,15,16,23) 179.9452 estimate D2E/DX2 ! ! D56 D(24,15,16,17) 177.5989 estimate D2E/DX2 ! ! D57 D(24,15,16,23) -2.0973 estimate D2E/DX2 ! ! D58 D(15,16,17,18) -0.4376 estimate D2E/DX2 ! ! D59 D(15,16,17,22) 179.7553 estimate D2E/DX2 ! ! D60 D(23,16,17,18) 179.2572 estimate D2E/DX2 ! ! D61 D(23,16,17,22) -0.5498 estimate D2E/DX2 ! ! D62 D(16,17,18,19) 0.7262 estimate D2E/DX2 ! ! D63 D(16,17,18,21) 179.9558 estimate D2E/DX2 ! ! D64 D(22,17,18,19) -179.4664 estimate D2E/DX2 ! ! D65 D(22,17,18,21) -0.2368 estimate D2E/DX2 ! ! D66 D(17,18,19,14) -0.225 estimate D2E/DX2 ! ! D67 D(17,18,19,20) 178.6365 estimate D2E/DX2 ! ! D68 D(21,18,19,14) -179.4579 estimate D2E/DX2 ! ! D69 D(21,18,19,20) -0.5964 estimate D2E/DX2 ! ! D70 D(1,25,26,27) 179.3006 estimate D2E/DX2 ! ! D71 D(1,25,26,33) -57.4392 estimate D2E/DX2 ! ! D72 D(1,25,26,34) 59.3398 estimate D2E/DX2 ! ! D73 D(35,25,26,27) 58.3782 estimate D2E/DX2 ! ! D74 D(35,25,26,33) -178.3616 estimate D2E/DX2 ! ! D75 D(35,25,26,34) -61.5826 estimate D2E/DX2 ! ! D76 D(36,25,26,27) -57.8504 estimate D2E/DX2 ! ! D77 D(36,25,26,33) 65.4098 estimate D2E/DX2 ! ! D78 D(36,25,26,34) -177.8111 estimate D2E/DX2 ! ! D79 D(25,26,27,28) 167.7996 estimate D2E/DX2 ! ! D80 D(25,26,27,32) -6.1947 estimate D2E/DX2 ! ! D81 D(33,26,27,28) 42.8904 estimate D2E/DX2 ! ! D82 D(33,26,27,32) -131.1039 estimate D2E/DX2 ! ! D83 D(34,26,27,28) -70.0909 estimate D2E/DX2 ! ! D84 D(34,26,27,32) 115.9148 estimate D2E/DX2 ! ! D85 D(26,27,28,29) 177.2526 estimate D2E/DX2 ! ! D86 D(26,27,28,30) -62.0016 estimate D2E/DX2 ! ! D87 D(26,27,28,31) 55.5845 estimate D2E/DX2 ! ! D88 D(32,27,28,29) -8.7056 estimate D2E/DX2 ! ! D89 D(32,27,28,30) 112.0402 estimate D2E/DX2 ! ! D90 D(32,27,28,31) -130.3738 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= 200 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.432944 3 6 0 1.466423 0.000000 -0.491923 4 6 0 2.054357 1.066690 -1.170635 5 6 0 3.383725 1.010701 -1.582881 6 6 0 4.156690 -0.107240 -1.315698 7 6 0 3.590593 -1.177871 -0.634061 8 6 0 2.262928 -1.123537 -0.237534 9 1 0 1.832364 -1.993770 0.244253 10 1 0 4.180499 -2.062475 -0.426446 11 1 0 5.192070 -0.145301 -1.631598 12 1 0 3.815527 1.853911 -2.108626 13 1 0 1.489811 1.964358 -1.372515 14 6 0 -0.696135 -1.254862 -0.555773 15 6 0 -1.351111 -2.170991 0.259912 16 6 0 -1.965258 -3.296402 -0.289353 17 6 0 -1.937121 -3.512955 -1.658448 18 6 0 -1.297390 -2.591065 -2.482329 19 6 0 -0.682489 -1.476516 -1.934691 20 1 0 -0.168013 -0.776498 -2.583728 21 1 0 -1.267406 -2.748526 -3.553869 22 1 0 -2.410653 -4.389001 -2.084742 23 1 0 -2.470665 -4.000892 0.360700 24 1 0 -1.406814 -1.983375 1.321212 25 6 0 -0.798855 1.264520 -0.410686 26 6 0 -2.233590 1.324515 0.118426 27 6 0 -2.983812 2.579292 -0.285161 28 6 0 -4.477953 2.571721 -0.042372 29 1 0 -4.908769 3.531593 -0.320427 30 1 0 -4.943970 1.776487 -0.631536 31 1 0 -4.694288 2.356565 1.008224 32 8 0 -2.445149 3.490712 -0.869468 33 1 0 -2.814732 0.456173 -0.197478 34 1 0 -2.240099 1.293583 1.214032 35 1 0 -0.258858 2.136588 -0.042567 36 1 0 -0.824158 1.336672 -1.502470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432944 0.000000 3 C 1.546734 2.419816 0.000000 4 C 2.593954 3.483796 1.394326 0.000000 5 C 3.869965 4.643954 2.426469 1.392947 0.000000 6 C 4.361265 4.984436 2.815607 2.412252 1.385155 7 C 3.831680 4.307232 2.433040 2.772361 2.394348 8 C 2.537636 3.028807 1.400524 2.389827 2.760637 9 H 2.718885 2.957307 2.156614 3.378995 3.843434 10 H 4.681050 5.018736 3.409442 3.855641 3.378846 11 H 5.444338 6.030765 3.898771 3.395092 2.146818 12 H 4.737250 5.526115 3.401324 2.145055 1.083450 13 H 2.821708 3.734814 2.152833 1.079479 2.130875 14 C 1.538885 2.452403 2.501083 3.651420 4.778388 15 C 2.570264 2.813309 3.635513 4.911848 5.994808 16 C 3.848666 4.206520 4.762744 5.997544 6.988274 17 C 4.340938 5.064582 5.028494 6.094506 6.984310 18 C 3.815599 4.870955 4.279486 5.131659 5.974493 19 C 2.527632 3.739901 2.979850 3.813398 4.779552 20 H 2.703114 4.094487 2.765859 3.214514 4.100075 21 H 4.668051 5.833439 4.940014 5.591940 6.296794 22 H 5.424088 6.119534 6.068947 7.108901 7.936212 23 H 4.716082 4.822969 5.677567 6.964280 7.947796 24 H 2.767400 2.434211 3.934047 5.243273 6.351969 25 C 1.551078 2.374058 2.595591 2.959304 4.351143 26 C 2.599478 2.910536 3.977054 4.484935 5.877683 27 C 3.954390 4.302065 5.147824 5.334340 6.685065 28 C 5.164069 5.370509 6.492415 6.797733 8.161859 29 H 6.055645 6.296227 7.290037 7.435303 8.758662 30 H 5.291274 5.644539 6.653461 7.054859 8.416769 31 H 5.348481 5.269736 6.764481 7.208010 8.589498 32 O 4.349690 4.844061 5.256235 5.119779 6.374573 33 H 2.858288 3.284674 4.315447 5.002779 6.375556 34 H 2.857495 2.596021 4.280414 4.917365 6.287301 35 H 2.152633 2.609434 2.782718 2.787146 4.112006 36 H 2.173326 3.329051 2.838074 2.910130 4.221256 6 7 8 9 10 6 C 0.000000 7 C 1.389728 0.000000 8 C 2.404502 1.386680 0.000000 9 H 3.375638 2.128026 1.083886 0.000000 10 H 2.148087 1.083336 2.143449 2.443009 0.000000 11 H 1.083168 2.150816 3.388250 4.268873 2.480166 12 H 2.142718 3.378852 3.844053 4.926827 4.277968 13 H 3.377424 3.851260 3.379495 4.289296 4.934595 14 C 5.044248 4.288134 2.979023 2.753059 4.944747 15 C 6.089128 5.119171 3.795509 3.188442 5.575085 16 C 6.978709 5.956045 4.754112 4.050125 6.269904 17 C 6.989342 6.087496 5.036737 4.487450 6.406793 18 C 6.105523 5.413464 4.457422 4.193611 5.874805 19 C 5.067122 4.476613 3.417663 3.367467 5.125115 20 H 4.556189 4.253165 3.396252 3.671611 5.021668 21 H 6.434798 5.881530 5.109004 4.960238 6.319107 22 H 7.877493 6.959223 5.993145 5.400420 7.183728 23 H 7.867190 6.760018 5.571711 4.749543 6.972449 24 H 6.436284 5.426417 4.078727 3.413535 5.854796 25 C 5.220939 5.028163 3.886812 4.238952 5.988582 26 C 6.703903 6.383516 5.132088 5.249650 7.273866 27 C 7.698457 7.580291 6.421953 6.662487 8.537758 28 C 9.129910 8.916893 7.689765 7.793970 9.828127 29 H 9.819075 9.721964 8.550459 8.734494 10.673314 30 H 9.318719 9.031446 7.778480 7.803880 9.901294 31 H 9.476854 9.155796 7.878189 7.880752 10.017386 32 O 7.531843 7.634217 6.622433 7.043936 8.656406 33 H 7.082978 6.624870 5.317868 5.271892 7.438365 34 H 7.020025 6.597008 5.312887 5.322793 7.428215 35 H 5.113970 5.114076 4.126236 4.638462 6.122694 36 H 5.189279 5.154328 4.145213 4.604345 6.144804 11 12 13 14 15 11 H 0.000000 12 H 2.473717 0.000000 13 H 4.269018 2.441929 0.000000 14 C 6.087651 5.694815 3.976029 0.000000 15 C 7.105944 6.964478 5.276055 1.390549 0.000000 16 C 7.934633 7.953172 6.386418 2.418581 1.394782 17 C 7.884617 7.880284 6.467347 2.802663 2.413375 18 C 6.987031 6.785233 5.454545 2.420447 2.774749 19 C 6.031123 5.599478 4.107864 1.396686 2.397005 20 H 5.480461 4.797225 3.424574 2.149499 3.380919 21 H 7.224731 7.007665 5.879782 3.397935 3.858170 22 H 8.718700 8.817020 7.489063 3.885890 3.396999 23 H 8.806381 8.938260 7.367062 3.395520 2.147580 24 H 7.459415 7.332216 5.588488 2.135151 1.079195 25 C 6.274505 4.952061 2.579318 2.525646 3.543645 26 C 7.769387 6.467754 4.061529 3.077580 3.607956 27 C 8.722463 7.076879 4.644759 4.472967 5.052524 28 C 10.169425 8.577090 6.144296 5.404486 5.688746 29 H 10.828928 9.062319 6.671203 6.380582 6.746347 30 H 10.364975 8.883501 6.479034 5.219092 5.411645 31 H 10.534138 9.076583 6.638134 5.610144 5.677637 32 O 8.492853 6.588679 4.250496 5.067340 5.875993 33 H 8.156430 7.040348 4.710034 2.746720 3.041937 34 H 8.087345 6.929981 4.588289 3.465632 3.701880 35 H 6.119204 4.577020 2.203693 3.457821 4.454183 36 H 6.197413 4.707615 2.401110 2.762006 3.960728 16 17 18 19 20 16 C 0.000000 17 C 1.386401 0.000000 18 C 2.398477 1.392091 0.000000 19 C 2.768505 2.407799 1.385724 0.000000 20 H 3.852812 3.387342 2.139726 1.084417 0.000000 21 H 3.382932 2.150695 1.083462 2.140531 2.457384 22 H 2.148388 1.083243 2.151744 3.389931 4.281192 23 H 1.083657 2.144693 3.383342 3.852125 4.936454 24 H 2.151701 3.391049 3.853335 3.373791 4.270801 25 C 4.709270 5.067230 4.405199 3.138377 3.047265 26 C 4.646628 5.162004 4.792928 3.803548 3.997811 27 C 5.963325 6.332215 5.865506 4.946374 4.947066 28 C 6.388231 6.789021 6.536339 5.862989 6.020352 29 H 7.435505 7.761872 7.429860 6.748959 6.793891 30 H 5.892709 6.170404 5.983184 5.517287 5.756610 31 H 6.409941 7.011731 6.942760 6.280747 6.573079 32 O 6.828744 7.066253 6.395833 5.377269 5.131580 33 H 3.848618 4.319561 4.099821 3.361496 3.770781 34 H 4.837733 5.607650 5.444472 4.473707 4.796015 35 H 5.700007 6.111053 5.420488 4.100502 3.866758 36 H 4.923326 4.978143 4.075683 2.849722 2.462749 21 22 23 24 25 21 H 0.000000 22 H 2.481230 0.000000 23 H 4.282534 2.476776 0.000000 24 H 4.936730 4.288969 2.474821 0.000000 25 C 5.118953 6.112500 5.578041 3.730671 0.000000 26 C 5.568565 6.126138 5.336184 3.615576 1.530367 27 C 6.481986 7.219703 6.631687 5.087759 2.553120 28 C 7.137454 7.542987 6.884105 5.660403 3.921759 29 H 7.946985 8.490537 7.946485 6.735989 4.694589 30 H 6.521725 6.822224 6.362379 5.519173 4.182447 31 H 7.656250 7.764283 6.766169 5.453488 4.287221 32 O 6.893561 7.972952 7.591976 5.986890 2.806546 33 H 4.891796 5.215435 4.505038 3.200008 2.182348 34 H 6.325951 6.572881 5.367755 3.382943 2.172036 35 H 6.100061 7.168264 6.536312 4.489075 1.089776 36 H 4.592772 5.969870 5.888292 4.397202 1.094458 26 27 28 29 30 26 C 0.000000 27 C 1.516635 0.000000 28 C 2.572653 1.513757 0.000000 29 H 3.495765 2.147925 1.088243 0.000000 30 H 2.848313 2.146321 1.093930 1.782814 0.000000 31 H 2.812810 2.155963 1.094004 1.786619 1.757170 32 O 2.390210 1.209240 2.379270 2.524390 3.039620 33 H 1.091576 2.131645 2.695534 3.722676 2.542694 34 H 1.096062 2.110387 2.867085 3.805924 3.309114 35 H 2.141249 2.771320 4.241475 4.862605 4.735698 36 H 2.148010 2.773094 4.124009 4.785285 4.233771 31 32 33 34 35 31 H 0.000000 32 O 3.141758 0.000000 33 H 2.932224 3.129951 0.000000 34 H 2.682411 3.034864 1.738913 0.000000 35 H 4.563507 2.701349 3.062725 2.492994 0.000000 36 H 4.724581 2.769150 2.537847 3.063679 1.758051 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.167733 -0.259320 0.628203 2 8 0 -0.006405 -0.365538 2.048069 3 6 0 -1.579889 -0.767557 0.254180 4 6 0 -1.813784 -1.922845 -0.490634 5 6 0 -3.110449 -2.334263 -0.790125 6 6 0 -4.200596 -1.606543 -0.342177 7 6 0 -3.988004 -0.455935 0.407658 8 6 0 -2.695283 -0.042454 0.691889 9 1 0 -2.557981 0.887158 1.232055 10 1 0 -4.830942 0.128246 0.756663 11 1 0 -5.207913 -1.932493 -0.570918 12 1 0 -3.263638 -3.236066 -1.370769 13 1 0 -0.988930 -2.528963 -0.833437 14 6 0 -0.040891 1.201819 0.162205 15 6 0 0.325006 2.232513 1.020933 16 6 0 0.423626 3.542908 0.553433 17 6 0 0.164990 3.834360 -0.777082 18 6 0 -0.185636 2.804603 -1.645748 19 6 0 -0.289073 1.504101 -1.178603 20 1 0 -0.584517 0.713250 -1.859210 21 1 0 -0.391070 3.018623 -2.687805 22 1 0 0.237706 4.852623 -1.139390 23 1 0 0.709172 4.334453 1.236244 24 1 0 0.564007 2.000897 2.047527 25 6 0 0.983321 -1.102442 0.019877 26 6 0 2.392084 -0.664257 0.426576 27 6 0 3.495411 -1.516954 -0.169879 28 6 0 4.902421 -0.972946 -0.044024 29 1 0 5.617506 -1.680660 -0.458833 30 1 0 4.979127 -0.020191 -0.576056 31 1 0 5.142904 -0.771341 1.004006 32 8 0 3.261473 -2.517238 -0.807818 33 1 0 2.579583 0.378666 0.164478 34 1 0 2.510248 -0.714424 1.515095 35 1 0 0.841119 -2.137401 0.330119 36 1 0 0.909957 -1.078891 -1.071866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4460718 0.2903113 0.2052895 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1353.7509153125 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.13D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 9.20D-07 NBFU= 612 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 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -808.746671154 A.U. after 21 cycles NFock= 21 Conv=0.18D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.00365 -18.84664 -10.15009 -10.07834 -10.06464 Alpha occ. eigenvalues -- -10.05788 -10.05724 -10.05590 -10.05252 -10.05103 Alpha occ. eigenvalues -- -10.05038 -10.04786 -10.04661 -10.04641 -10.04280 Alpha occ. eigenvalues -- -10.04245 -10.04076 -10.03999 -10.02412 -0.94002 Alpha occ. eigenvalues -- -0.75695 -0.73357 -0.72125 -0.66824 -0.63703 Alpha occ. eigenvalues -- -0.62664 -0.62534 -0.62276 -0.61852 -0.54011 Alpha occ. eigenvalues -- -0.49827 -0.48457 -0.47793 -0.47463 -0.42842 Alpha occ. eigenvalues -- -0.41287 -0.39937 -0.37909 -0.36075 -0.35930 Alpha occ. eigenvalues -- -0.34361 -0.33680 -0.33058 -0.32728 -0.32135 Alpha occ. eigenvalues -- -0.31493 -0.30407 -0.30139 -0.30013 -0.28960 Alpha occ. eigenvalues -- -0.26820 -0.25717 -0.25012 -0.24490 -0.23702 Alpha occ. eigenvalues -- -0.22899 -0.22762 -0.22327 -0.21310 -0.19459 Alpha occ. eigenvalues -- -0.16055 -0.14388 -0.13999 -0.13383 -0.13173 Alpha occ. eigenvalues -- -0.11401 -0.02808 -0.02487 Alpha virt. eigenvalues -- 0.08475 0.08981 0.09313 0.09688 0.10284 Alpha virt. eigenvalues -- 0.10344 0.10896 0.11220 0.11669 0.11756 Alpha virt. eigenvalues -- 0.12254 0.12591 0.13099 0.13282 0.13472 Alpha virt. eigenvalues -- 0.14614 0.15070 0.15661 0.16306 0.16519 Alpha virt. eigenvalues -- 0.16676 0.16771 0.17555 0.18152 0.18752 Alpha virt. eigenvalues -- 0.19115 0.19507 0.20048 0.20353 0.21120 Alpha virt. eigenvalues -- 0.21265 0.22078 0.22611 0.22908 0.23073 Alpha virt. eigenvalues -- 0.23395 0.23774 0.24429 0.24775 0.25047 Alpha virt. eigenvalues -- 0.25630 0.25769 0.26015 0.26168 0.26592 Alpha virt. eigenvalues -- 0.27018 0.27476 0.27883 0.28128 0.28204 Alpha virt. eigenvalues -- 0.28818 0.29234 0.29509 0.29715 0.29792 Alpha virt. eigenvalues -- 0.29980 0.30307 0.30650 0.30776 0.31171 Alpha virt. eigenvalues -- 0.31572 0.31705 0.32107 0.32339 0.32614 Alpha virt. eigenvalues -- 0.32876 0.33147 0.33937 0.33989 0.34723 Alpha virt. eigenvalues -- 0.34949 0.35174 0.35807 0.36079 0.36436 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-0.003842 -0.029190 0.013257 -0.080665 0.417811 16 C -1.015869 -0.000912 0.026004 -0.057867 0.463603 -0.164746 17 C 1.163840 0.032097 -0.089822 0.423181 -0.081153 0.039612 18 C -2.649823 -0.112648 0.390786 -0.071940 0.025049 -0.024376 19 C 14.298858 0.497850 -0.006204 0.022358 -0.022268 0.085615 20 H 0.497850 0.589392 -0.005523 -0.000506 0.000141 -0.000420 21 H -0.006204 -0.005523 0.638488 -0.006609 -0.000514 0.000125 22 H 0.022358 -0.000506 -0.006609 0.639881 -0.006883 -0.000469 23 H -0.022268 0.000141 -0.000514 -0.006883 0.634807 -0.005095 24 H 0.085615 -0.000420 0.000125 -0.000469 -0.005095 0.518820 25 C -0.245353 -0.011310 0.002679 -0.000369 0.001246 0.002462 26 C 0.771141 -0.000666 -0.000609 0.000166 -0.000371 -0.004199 27 C -0.014841 0.000480 0.000140 -0.000071 0.000194 -0.000449 28 C 0.031823 -0.000033 -0.000032 0.000004 -0.000031 -0.000320 29 H -0.000583 0.000000 0.000000 0.000000 -0.000000 0.000000 30 H 0.001622 0.000000 0.000000 -0.000000 0.000000 -0.000002 31 H 0.001119 -0.000001 0.000000 -0.000000 -0.000000 -0.000005 32 O 0.003072 0.000149 -0.000001 0.000000 -0.000000 -0.000008 33 H 0.011152 -0.000476 -0.000035 -0.000002 -0.000044 -0.000469 34 H -0.010879 0.000020 -0.000000 -0.000000 -0.000001 -0.000438 35 H 0.027413 -0.000417 -0.000003 0.000000 -0.000002 -0.000157 36 H 0.004899 0.000522 -0.000039 0.000002 -0.000003 -0.000074 25 26 27 28 29 30 1 C -0.570820 -0.101484 -0.347767 -0.091221 -0.000478 0.006090 2 O -0.416079 0.153266 -0.012361 0.008139 0.000005 -0.000041 3 C -2.338421 0.767741 -0.141110 -0.019433 -0.000029 0.000703 4 C -0.903153 -0.273572 0.012940 0.019267 -0.000021 -0.000143 5 C -0.268049 0.016934 -0.004024 0.002385 0.000003 -0.000020 6 C -0.081708 -0.034503 0.001970 0.000187 0.000000 -0.000000 7 C -0.453217 -0.038533 -0.013651 -0.001009 0.000000 0.000004 8 C 0.138845 -0.422765 -0.018579 -0.007776 0.000014 0.000087 9 H -0.006315 -0.001953 -0.000020 -0.000005 0.000000 0.000000 10 H 0.000729 -0.000079 0.000006 -0.000000 0.000000 -0.000000 11 H 0.000774 -0.000016 0.000002 0.000000 0.000000 -0.000000 12 H -0.001839 -0.000370 -0.000084 -0.000004 0.000000 0.000000 13 H 0.020185 -0.009054 0.001095 -0.000244 0.000000 0.000000 14 C -3.187278 -0.476498 -0.114836 0.072938 -0.000488 -0.000992 15 C 1.544741 -0.674170 0.023643 -0.028738 0.000348 -0.000776 16 C -0.351755 0.298616 -0.029109 -0.002995 0.000017 -0.000894 17 C 0.180337 -0.033486 0.007951 -0.000697 -0.000017 0.000126 18 C -0.351525 0.057823 0.002147 0.002948 -0.000013 -0.000343 19 C -0.245353 0.771141 -0.014841 0.031823 -0.000583 0.001622 20 H -0.011310 -0.000666 0.000480 -0.000033 0.000000 0.000000 21 H 0.002679 -0.000609 0.000140 -0.000032 0.000000 0.000000 22 H -0.000369 0.000166 -0.000071 0.000004 0.000000 -0.000000 23 H 0.001246 -0.000371 0.000194 -0.000031 -0.000000 0.000000 24 H 0.002462 -0.004199 -0.000449 -0.000320 0.000000 -0.000002 25 C 14.900921 -3.171450 0.879367 -0.134219 0.000697 0.019147 26 C -3.171450 9.964834 -0.587139 -0.256766 0.011724 -0.015936 27 C 0.879367 -0.587139 5.651828 0.141397 -0.083069 0.012564 28 C -0.134219 -0.256766 0.141397 5.751022 0.449595 0.341082 29 H 0.000697 0.011724 -0.083069 0.449595 0.551128 -0.026470 30 H 0.019147 -0.015936 0.012564 0.341082 -0.026470 0.562601 31 H -0.030303 0.069538 -0.090513 0.411046 -0.028118 -0.030420 32 O -0.061744 -0.025172 0.407087 -0.104658 0.004329 0.001104 33 H -0.069372 0.567496 -0.048026 0.042165 0.000300 0.000174 34 H -0.091498 0.342242 -0.087393 -0.024952 -0.000302 0.000481 35 H 0.412549 0.027814 -0.026224 0.006715 0.000018 -0.000050 36 H 0.228060 -0.138611 0.005924 0.003758 -0.000038 -0.000004 31 32 33 34 35 36 1 C 0.003657 -0.004230 -0.100899 0.111737 -0.152847 0.081088 2 O -0.000103 0.000031 0.003272 -0.019054 -0.007718 0.014193 3 C 0.000214 -0.013310 -0.009821 -0.007857 -0.087254 0.011215 4 C -0.000284 0.023777 -0.010563 0.005251 0.090524 0.010312 5 C -0.000004 0.004004 0.000012 -0.000873 0.027337 -0.015317 6 C -0.000001 0.000410 -0.000166 -0.000003 0.004925 -0.002136 7 C 0.000004 -0.000584 -0.001114 0.001383 -0.012947 0.010925 8 C 0.000019 -0.002061 -0.010535 0.007831 -0.043708 0.023796 9 H -0.000000 -0.000001 0.000031 -0.000006 0.000029 0.000093 10 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 12 H 0.000000 -0.000000 0.000000 0.000000 0.000063 0.000023 13 H 0.000000 -0.000075 0.000053 -0.000012 0.002014 -0.002932 14 C 0.000661 0.016260 -0.097564 0.130751 0.042425 0.081188 15 C -0.000596 -0.004190 0.046624 -0.029458 -0.016837 -0.014835 16 C -0.000182 0.000979 -0.028361 0.010147 0.006738 -0.000565 17 C 0.000006 -0.000103 -0.001349 -0.001138 -0.001509 -0.002946 18 C 0.000083 -0.000353 0.010893 0.000548 0.008778 0.019826 19 C 0.001119 0.003072 0.011152 -0.010879 0.027413 0.004899 20 H -0.000001 0.000149 -0.000476 0.000020 -0.000417 0.000522 21 H 0.000000 -0.000001 -0.000035 -0.000000 -0.000003 -0.000039 22 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 0.000002 23 H -0.000000 -0.000000 -0.000044 -0.000001 -0.000002 -0.000003 24 H -0.000005 -0.000008 -0.000469 -0.000438 -0.000157 -0.000074 25 C -0.030303 -0.061744 -0.069372 -0.091498 0.412549 0.228060 26 C 0.069538 -0.025172 0.567496 0.342242 0.027814 -0.138611 27 C -0.090513 0.407087 -0.048026 -0.087393 -0.026224 0.005924 28 C 0.411046 -0.104658 0.042165 -0.024952 0.006715 0.003758 29 H -0.028118 0.004329 0.000300 -0.000302 0.000018 -0.000038 30 H -0.030420 0.001104 0.000174 0.000481 -0.000050 -0.000004 31 H 0.563626 0.004932 -0.000090 0.000186 0.000016 -0.000032 32 O 0.004932 8.200920 0.002145 -0.003399 0.008009 0.002986 33 H -0.000090 0.002145 0.618142 -0.043468 0.010083 -0.006275 34 H 0.000186 -0.003399 -0.043468 0.538301 -0.007914 0.008653 35 H 0.000016 0.008009 0.010083 -0.007914 0.619870 -0.045852 36 H -0.000032 0.002986 -0.006275 0.008653 -0.045852 0.642174 Mulliken charges: 1 1 C 0.112525 2 O -0.705777 3 C 0.942781 4 C -0.413491 5 C -0.249088 6 C -0.162607 7 C -0.296321 8 C -0.241724 9 H 0.090185 10 H 0.051069 11 H 0.046593 12 H 0.050011 13 H 0.081248 14 C 0.556610 15 C 0.286193 16 C -0.324096 17 C -0.031126 18 C -0.395528 19 C -0.659153 20 H 0.089527 21 H 0.051880 22 H 0.048807 23 H 0.054516 24 H 0.134336 25 C 0.413038 26 C -0.781934 27 C 0.470531 28 C -0.611339 29 H 0.121446 30 H 0.130304 31 H 0.125544 32 O -0.460306 33 H 0.116086 34 H 0.171115 35 H 0.108120 36 H 0.080026 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112525 2 O -0.705777 3 C 0.942781 4 C -0.332243 5 C -0.199077 6 C -0.116014 7 C -0.245252 8 C -0.151539 14 C 0.556610 15 C 0.420529 16 C -0.269581 17 C 0.017681 18 C -0.343648 19 C -0.569626 25 C 0.601184 26 C -0.494734 27 C 0.470531 28 C -0.234045 32 O -0.460306 Electronic spatial extent (au): = 5565.0441 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4787 Y= 3.0879 Z= -4.0113 Tot= 5.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.5446 YY= -137.1771 ZZ= -135.1436 XY= 5.5350 XZ= 5.8320 YZ= 1.8603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4105 YY= -2.2220 ZZ= -0.1885 XY= 5.5350 XZ= 5.8320 YZ= 1.8603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.5420 YYY= 0.7079 ZZZ= -34.1066 XYY= -16.8269 XXY= 34.7086 XXZ= 24.8239 XZZ= 12.9339 YZZ= 11.5242 YYZ= 11.9032 XYZ= -19.1849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4590.7061 YYYY= -2897.0012 ZZZZ= -815.8767 XXXY= -6.0496 XXXZ= 30.1367 YYYX= 61.4725 YYYZ= 8.0315 ZZZX= 7.5325 ZZZY= 20.8279 XXYY= -1373.8294 XXZZ= -907.7293 YYZZ= -590.6333 XXYZ= -21.9882 YYXZ= 62.7035 ZZXY= -12.7488 N-N= 1.353750915313D+03 E-N=-4.608880948742D+03 KE= 8.053882632284D+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 -0.007654478 0.002323870 0.064514766 2 8 0.005280346 -0.005832826 -0.033829581 3 6 -0.009152062 0.001151005 -0.000633607 4 6 0.001986250 0.000027628 0.001434405 5 6 0.000837804 0.002227267 0.000946229 6 6 0.005292721 0.001829844 -0.001597377 7 6 -0.003690349 -0.000314359 0.000804721 8 6 0.001028564 -0.004749874 -0.001184188 9 1 -0.002075787 0.003099578 0.002612162 10 1 0.000617262 -0.001340236 0.000363205 11 1 0.001452801 0.000033639 -0.000749663 12 1 0.000728949 0.001261212 -0.000971396 13 1 -0.002356347 0.000833216 -0.001275075 14 6 0.002861017 0.006238867 -0.008381806 15 6 -0.003758953 -0.001187081 -0.000341521 16 6 0.000575409 0.002132501 0.001254563 17 6 -0.001148408 -0.002067382 -0.002515036 18 6 -0.000071499 -0.001553422 -0.003128329 19 6 -0.002009167 -0.004124242 -0.000519365 20 1 0.000024582 -0.000016654 0.000143606 21 1 -0.000477453 -0.000859628 -0.001776586 22 1 -0.000621064 -0.001258795 -0.000770621 23 1 -0.000701732 -0.001211582 0.000811137 24 1 0.005207239 0.003472174 0.002645592 25 6 0.002091651 -0.001120745 -0.012326074 26 6 0.004820528 0.004802207 0.002424482 27 6 0.005100182 -0.019551733 -0.010402965 28 6 -0.002969582 0.002348630 0.005512842 29 1 -0.000682012 0.000959241 -0.000156355 30 1 0.000859795 0.000163238 -0.000288417 31 1 -0.000696160 -0.000128527 -0.000092328 32 8 -0.000412580 0.014005666 -0.000530953 33 1 -0.002157817 -0.001776526 -0.000580322 34 1 0.004235766 -0.003627716 0.001587369 35 1 0.000642892 -0.000827772 0.000626676 36 1 -0.003008309 0.004639318 -0.003630188 ------------------------------------------------------------------- Cartesian Forces: Max 0.064514766 RMS 0.008015188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033829634 RMS 0.004097339 Search for a local minimum. Step number 1 out of a maximum of 200 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 0.00252 0.00364 0.00546 Eigenvalues --- 0.00584 0.00589 0.01343 0.01391 0.02130 Eigenvalues --- 0.02168 0.02173 0.02179 0.02183 0.02205 Eigenvalues --- 0.02206 0.02207 0.02212 0.02230 0.02230 Eigenvalues --- 0.02239 0.02245 0.02250 0.02250 0.02262 Eigenvalues --- 0.03291 0.03870 0.04761 0.05188 0.05217 Eigenvalues --- 0.07205 0.07393 0.07409 0.08665 0.08696 Eigenvalues --- 0.09710 0.12451 0.13004 0.15986 0.15990 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18943 0.19645 0.21903 0.21989 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.23467 Eigenvalues --- 0.23476 0.24847 0.24998 0.24999 0.25000 Eigenvalues --- 0.27560 0.27931 0.28618 0.29390 0.30693 Eigenvalues --- 0.30976 0.34121 0.34302 0.34354 0.34362 Eigenvalues --- 0.34631 0.34839 0.35017 0.35466 0.35529 Eigenvalues --- 0.35556 0.35579 0.35581 0.35594 0.35605 Eigenvalues --- 0.35614 0.36057 0.36092 0.40569 0.42381 Eigenvalues --- 0.42530 0.42695 0.42804 0.46256 0.46482 Eigenvalues --- 0.47012 0.47095 0.47303 0.47361 0.47875 Eigenvalues --- 0.47906 1.00314 RFO step: Lambda=-1.48175618D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10163613 RMS(Int)= 0.00326991 Iteration 2 RMS(Cart)= 0.00638740 RMS(Int)= 0.00084979 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00084969 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70787 -0.03383 0.00000 -0.08045 -0.08045 2.62742 R2 2.92290 -0.00497 0.00000 -0.01691 -0.01691 2.90600 R3 2.90807 0.00495 0.00000 0.01645 0.01645 2.92452 R4 2.93111 0.00061 0.00000 0.00209 0.00209 2.93320 R5 2.63489 0.00297 0.00000 0.00590 0.00593 2.64082 R6 2.64661 -0.00029 0.00000 -0.00106 -0.00099 2.64561 R7 2.63229 0.00348 0.00000 0.00736 0.00733 2.63961 R8 2.03992 0.00216 0.00000 0.00576 0.00576 2.04568 R9 2.61756 0.00297 0.00000 0.00640 0.00634 2.62390 R10 2.04742 0.00174 0.00000 0.00470 0.00470 2.05213 R11 2.62621 0.00617 0.00000 0.01291 0.01288 2.63909 R12 2.04689 0.00161 0.00000 0.00433 0.00433 2.05122 R13 2.62045 0.00173 0.00000 0.00335 0.00338 2.62383 R14 2.04721 0.00150 0.00000 0.00405 0.00405 2.05125 R15 2.04825 -0.00050 0.00000 -0.00136 -0.00136 2.04689 R16 2.62776 -0.00108 0.00000 -0.00263 -0.00261 2.62514 R17 2.63935 0.00548 0.00000 0.01149 0.01148 2.65084 R18 2.63576 0.00203 0.00000 0.00384 0.00386 2.63962 R19 2.03938 0.00294 0.00000 0.00782 0.00782 2.04720 R20 2.61992 0.00449 0.00000 0.00910 0.00911 2.62903 R21 2.04781 0.00160 0.00000 0.00433 0.00433 2.05214 R22 2.63067 0.00200 0.00000 0.00454 0.00452 2.63519 R23 2.04703 0.00159 0.00000 0.00429 0.00429 2.05133 R24 2.61864 0.00535 0.00000 0.01118 0.01116 2.62979 R25 2.04745 0.00187 0.00000 0.00504 0.00504 2.05249 R26 2.04925 -0.00009 0.00000 -0.00023 -0.00023 2.04902 R27 2.89197 -0.00858 0.00000 -0.02779 -0.02779 2.86419 R28 2.05938 -0.00013 0.00000 -0.00036 -0.00036 2.05901 R29 2.06823 0.00400 0.00000 0.01117 0.01117 2.07940 R30 2.86602 -0.00083 0.00000 -0.00258 -0.00258 2.86345 R31 2.06278 0.00273 0.00000 0.00756 0.00756 2.07034 R32 2.07126 0.00166 0.00000 0.00467 0.00467 2.07593 R33 2.86059 0.00422 0.00000 0.01301 0.01301 2.87360 R34 2.28513 0.01063 0.00000 0.01044 0.01044 2.29557 R35 2.05648 0.00116 0.00000 0.00317 0.00317 2.05965 R36 2.06723 -0.00033 0.00000 -0.00092 -0.00092 2.06631 R37 2.06737 0.00007 0.00000 0.00021 0.00021 2.06757 A1 1.89446 -0.00344 0.00000 -0.01890 -0.01818 1.87627 A2 1.94030 -0.00189 0.00000 0.00235 0.00223 1.94253 A3 1.83877 0.00911 0.00000 0.06627 0.06635 1.90512 A4 1.89021 0.00600 0.00000 0.01036 0.00950 1.89972 A5 1.98677 -0.00663 0.00000 -0.04182 -0.04181 1.94496 A6 1.91365 -0.00334 0.00000 -0.01747 -0.01794 1.89572 A7 2.15865 0.00158 0.00000 0.00653 0.00614 2.16479 A8 2.07307 -0.00158 0.00000 -0.00541 -0.00580 2.06728 A9 2.05142 -0.00000 0.00000 -0.00151 -0.00162 2.04979 A10 2.11265 0.00138 0.00000 0.00555 0.00563 2.11828 A11 2.10213 -0.00168 0.00000 -0.00841 -0.00846 2.09368 A12 2.06825 0.00030 0.00000 0.00291 0.00287 2.07111 A13 2.10356 -0.00075 0.00000 -0.00201 -0.00203 2.10153 A14 2.08597 0.00046 0.00000 0.00153 0.00152 2.08749 A15 2.09362 0.00029 0.00000 0.00056 0.00055 2.09417 A16 2.08182 -0.00206 0.00000 -0.00733 -0.00734 2.07447 A17 2.10078 0.00082 0.00000 0.00249 0.00250 2.10328 A18 2.10058 0.00123 0.00000 0.00484 0.00485 2.10543 A19 2.09448 0.00171 0.00000 0.00757 0.00762 2.10211 A20 2.09584 -0.00060 0.00000 -0.00218 -0.00227 2.09357 A21 2.09272 -0.00111 0.00000 -0.00512 -0.00521 2.08751 A22 2.12235 -0.00028 0.00000 -0.00211 -0.00217 2.12018 A23 2.09314 -0.00338 0.00000 -0.01851 -0.01885 2.07429 A24 2.06688 0.00372 0.00000 0.02218 0.02184 2.08872 A25 2.13940 -0.01336 0.00000 -0.04995 -0.04997 2.08943 A26 2.07322 0.01582 0.00000 0.06025 0.06022 2.13344 A27 2.07051 -0.00246 0.00000 -0.01033 -0.01030 2.06022 A28 2.10364 0.00195 0.00000 0.00658 0.00649 2.11014 A29 2.07904 -0.00639 0.00000 -0.03389 -0.03407 2.04497 A30 2.09996 0.00448 0.00000 0.02828 0.02811 2.12807 A31 2.10131 0.00109 0.00000 0.00363 0.00366 2.10498 A32 2.08712 -0.00034 0.00000 -0.00062 -0.00066 2.08646 A33 2.09474 -0.00075 0.00000 -0.00296 -0.00300 2.09174 A34 2.08326 -0.00122 0.00000 -0.00450 -0.00450 2.07876 A35 2.10142 0.00077 0.00000 0.00320 0.00318 2.10460 A36 2.09850 0.00045 0.00000 0.00133 0.00131 2.09981 A37 2.09748 -0.00120 0.00000 -0.00367 -0.00369 2.09379 A38 2.09647 -0.00020 0.00000 -0.00272 -0.00271 2.09375 A39 2.08916 0.00140 0.00000 0.00644 0.00645 2.09561 A40 2.11003 0.00185 0.00000 0.00845 0.00844 2.11847 A41 2.08643 -0.00104 0.00000 -0.00484 -0.00484 2.08159 A42 2.08655 -0.00081 0.00000 -0.00350 -0.00351 2.08305 A43 2.00784 -0.01479 0.00000 -0.06629 -0.06652 1.94132 A44 1.88362 0.00201 0.00000 -0.01071 -0.01209 1.87152 A45 1.90687 0.00934 0.00000 0.06828 0.06861 1.97548 A46 1.89272 0.00478 0.00000 0.00289 0.00136 1.89408 A47 1.89720 0.00180 0.00000 0.00806 0.00932 1.90652 A48 1.87095 -0.00255 0.00000 0.00097 0.00078 1.87173 A49 1.98688 0.00585 0.00000 0.02871 0.02874 2.01562 A50 1.94752 -0.00019 0.00000 0.00018 -0.00003 1.94749 A51 1.92843 -0.00595 0.00000 -0.04051 -0.04084 1.88759 A52 1.89419 -0.00304 0.00000 -0.00967 -0.00971 1.88448 A53 1.86127 0.00225 0.00000 0.02661 0.02700 1.88827 A54 1.83762 0.00081 0.00000 -0.00672 -0.00699 1.83063 A55 2.02799 -0.00308 0.00000 -0.00623 -0.01147 2.01653 A56 2.13154 0.00981 0.00000 0.04264 0.03709 2.16862 A57 2.11876 -0.00638 0.00000 -0.01884 -0.02382 2.09494 A58 1.92342 0.00042 0.00000 0.00261 0.00259 1.92601 A59 1.91531 -0.00156 0.00000 -0.01000 -0.01000 1.90531 A60 1.92857 0.00124 0.00000 0.00796 0.00796 1.93653 A61 1.91234 0.00023 0.00000 -0.00038 -0.00039 1.91195 A62 1.91830 -0.00043 0.00000 -0.00047 -0.00050 1.91780 A63 1.86502 0.00009 0.00000 0.00010 0.00012 1.86514 D1 -1.97516 -0.00174 0.00000 -0.01882 -0.01907 -1.99423 D2 1.15618 -0.00307 0.00000 -0.06536 -0.06559 1.09060 D3 2.19951 -0.00098 0.00000 -0.01669 -0.01663 2.18288 D4 -0.95233 -0.00230 0.00000 -0.06322 -0.06315 -1.01548 D5 0.06633 0.00335 0.00000 0.02613 0.02630 0.09262 D6 -3.08552 0.00203 0.00000 -0.02041 -0.02022 -3.10574 D7 0.10974 0.00262 0.00000 -0.00498 -0.00505 0.10469 D8 -3.04385 0.00253 0.00000 -0.00841 -0.00857 -3.05242 D9 2.18956 0.00105 0.00000 -0.02025 -0.02008 2.16948 D10 -0.96403 0.00096 0.00000 -0.02368 -0.02359 -0.98762 D11 -1.91636 -0.00539 0.00000 -0.07680 -0.07677 -1.99313 D12 1.21324 -0.00549 0.00000 -0.08022 -0.08029 1.13295 D13 -1.01925 -0.00038 0.00000 0.02510 0.02405 -0.99520 D14 1.09621 -0.00252 0.00000 -0.02296 -0.02303 1.07318 D15 3.12500 0.00053 0.00000 0.00869 0.00877 3.13377 D16 -3.09281 0.00155 0.00000 0.02813 0.02794 -3.06486 D17 -0.97735 -0.00058 0.00000 -0.01994 -0.01914 -0.99649 D18 1.05144 0.00247 0.00000 0.01171 0.01267 1.06410 D19 1.07016 0.00082 0.00000 0.05642 0.05553 1.12570 D20 -3.09757 -0.00131 0.00000 0.00836 0.00845 -3.08911 D21 -1.06878 0.00174 0.00000 0.04001 0.04026 -1.02852 D22 3.13544 -0.00162 0.00000 -0.04904 -0.04903 3.08641 D23 0.01305 -0.00169 0.00000 -0.05197 -0.05200 -0.03895 D24 0.00398 -0.00030 0.00000 -0.00302 -0.00292 0.00106 D25 -3.11841 -0.00038 0.00000 -0.00594 -0.00589 -3.12430 D26 -3.12423 0.00114 0.00000 0.03648 0.03623 -3.08801 D27 0.06160 -0.00051 0.00000 -0.00614 -0.00589 0.05571 D28 0.00774 -0.00009 0.00000 -0.00714 -0.00716 0.00058 D29 -3.08961 -0.00174 0.00000 -0.04976 -0.04927 -3.13889 D30 -0.00968 0.00044 0.00000 0.00957 0.00951 -0.00018 D31 3.14152 0.00004 0.00000 -0.00044 -0.00048 3.14104 D32 3.11307 0.00049 0.00000 0.01232 0.01232 3.12539 D33 -0.01891 0.00009 0.00000 0.00230 0.00233 -0.01658 D34 0.00361 -0.00018 0.00000 -0.00591 -0.00593 -0.00232 D35 -3.13438 -0.00024 0.00000 -0.00592 -0.00586 -3.14023 D36 3.13555 0.00022 0.00000 0.00415 0.00410 3.13965 D37 -0.00244 0.00016 0.00000 0.00414 0.00418 0.00174 D38 0.00793 -0.00021 0.00000 -0.00409 -0.00399 0.00394 D39 3.13150 0.00040 0.00000 0.01328 0.01345 -3.13824 D40 -3.13727 -0.00014 0.00000 -0.00409 -0.00407 -3.14134 D41 -0.01370 0.00046 0.00000 0.01329 0.01337 -0.00033 D42 -0.01382 0.00034 0.00000 0.01077 0.01071 -0.00311 D43 3.08417 0.00179 0.00000 0.05178 0.05216 3.13634 D44 -3.13742 -0.00027 0.00000 -0.00661 -0.00670 3.13906 D45 -0.03942 0.00118 0.00000 0.03440 0.03475 -0.00467 D46 -3.13871 -0.00036 0.00000 -0.01302 -0.01302 3.13145 D47 0.03810 -0.00165 0.00000 -0.04507 -0.04450 -0.00640 D48 0.01485 -0.00038 0.00000 -0.01006 -0.01013 0.00472 D49 -3.09151 -0.00167 0.00000 -0.04211 -0.04162 -3.13313 D50 -3.13990 0.00050 0.00000 0.01258 0.01284 -3.12705 D51 0.02157 0.00026 0.00000 0.00634 0.00648 0.02804 D52 -0.00982 0.00032 0.00000 0.00899 0.00909 -0.00072 D53 -3.13154 0.00009 0.00000 0.00274 0.00273 -3.12881 D54 -0.00626 0.00011 0.00000 0.00276 0.00278 -0.00348 D55 3.14064 -0.00024 0.00000 -0.00672 -0.00683 3.13381 D56 3.09969 0.00120 0.00000 0.03393 0.03450 3.13419 D57 -0.03661 0.00084 0.00000 0.02445 0.02489 -0.01171 D58 -0.00764 0.00018 0.00000 0.00566 0.00577 -0.00187 D59 3.13732 -0.00010 0.00000 -0.00230 -0.00231 3.13501 D60 3.12863 0.00054 0.00000 0.01518 0.01541 -3.13914 D61 -0.00960 0.00026 0.00000 0.00722 0.00733 -0.00226 D62 0.01267 -0.00026 0.00000 -0.00681 -0.00687 0.00580 D63 3.14082 -0.00008 0.00000 -0.00240 -0.00246 3.13836 D64 -3.13228 0.00002 0.00000 0.00114 0.00119 -3.13109 D65 -0.00413 0.00020 0.00000 0.00555 0.00560 0.00147 D66 -0.00393 -0.00000 0.00000 -0.00059 -0.00064 -0.00456 D67 3.11780 0.00023 0.00000 0.00564 0.00572 3.12351 D68 -3.13213 -0.00018 0.00000 -0.00491 -0.00498 -3.13711 D69 -0.01041 0.00006 0.00000 0.00132 0.00138 -0.00903 D70 3.12939 -0.00184 0.00000 -0.04651 -0.04663 3.08276 D71 -1.00250 -0.00158 0.00000 -0.03735 -0.03736 -1.03986 D72 1.03568 -0.00444 0.00000 -0.07116 -0.07081 0.96486 D73 1.01889 0.00190 0.00000 0.00949 0.00910 1.02800 D74 -3.11300 0.00216 0.00000 0.01864 0.01837 -3.09463 D75 -1.07482 -0.00071 0.00000 -0.01517 -0.01508 -1.08990 D76 -1.00968 0.00136 0.00000 0.00244 0.00236 -1.00732 D77 1.14162 0.00162 0.00000 0.01159 0.01162 1.15324 D78 -3.10339 -0.00124 0.00000 -0.02222 -0.02183 -3.12522 D79 2.92866 0.00302 0.00000 0.10520 0.10668 3.03533 D80 -0.10812 -0.00035 0.00000 -0.08104 -0.08294 -0.19105 D81 0.74858 0.00142 0.00000 0.09185 0.09350 0.84207 D82 -2.28819 -0.00195 0.00000 -0.09439 -0.09612 -2.38432 D83 -1.22332 0.00080 0.00000 0.09105 0.09299 -1.13033 D84 2.02309 -0.00258 0.00000 -0.09519 -0.09663 1.92647 D85 3.09364 -0.00201 0.00000 -0.09759 -0.09568 2.99796 D86 -1.08213 -0.00246 0.00000 -0.10283 -0.10091 -1.18304 D87 0.97013 -0.00256 0.00000 -0.10401 -0.10213 0.86800 D88 -0.15194 0.00239 0.00000 0.09116 0.08926 -0.06268 D89 1.95547 0.00193 0.00000 0.08592 0.08403 2.03950 D90 -2.27545 0.00183 0.00000 0.08474 0.08281 -2.19264 Item Value Threshold Converged? Maximum Force 0.033830 0.000450 NO RMS Force 0.004097 0.000300 NO Maximum Displacement 0.436545 0.001800 NO RMS Displacement 0.102398 0.001200 NO Predicted change in Energy=-8.936749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011998 -0.001829 -0.054678 2 8 0 -0.012964 -0.024915 1.335502 3 6 0 1.454913 0.003898 -0.516116 4 6 0 2.059591 1.070204 -1.187132 5 6 0 3.414998 1.042748 -1.523636 6 6 0 4.198584 -0.055472 -1.195208 7 6 0 3.608567 -1.127288 -0.521837 8 6 0 2.260249 -1.094449 -0.191980 9 1 0 1.814291 -1.934717 0.326019 10 1 0 4.205301 -1.993458 -0.253661 11 1 0 5.252305 -0.077986 -1.454800 12 1 0 3.855359 1.887059 -2.045634 13 1 0 1.478596 1.946960 -1.443283 14 6 0 -0.714717 -1.251150 -0.638132 15 6 0 -1.350765 -2.144583 0.214514 16 6 0 -2.002957 -3.273693 -0.286359 17 6 0 -2.032892 -3.525888 -1.654203 18 6 0 -1.403956 -2.633998 -2.522280 19 6 0 -0.752139 -1.513717 -2.015594 20 1 0 -0.251963 -0.835818 -2.698215 21 1 0 -1.416141 -2.818893 -3.592487 22 1 0 -2.534605 -4.406671 -2.042595 23 1 0 -2.486849 -3.961447 0.400750 24 1 0 -1.319972 -1.923858 1.274674 25 6 0 -0.765447 1.264102 -0.543565 26 6 0 -2.178630 1.306869 0.002618 27 6 0 -2.976927 2.545442 -0.350515 28 6 0 -4.437439 2.526721 0.072456 29 1 0 -4.891515 3.504236 -0.089418 30 1 0 -4.971320 1.773743 -0.513729 31 1 0 -4.536751 2.239778 1.123591 32 8 0 -2.502859 3.543608 -0.855074 33 1 0 -2.757970 0.430924 -0.309426 34 1 0 -2.124732 1.234208 1.097422 35 1 0 -0.221871 2.129391 -0.165421 36 1 0 -0.797674 1.352744 -1.639884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390372 0.000000 3 C 1.537786 2.363044 0.000000 4 C 2.592911 3.443610 1.397464 0.000000 5 C 3.872116 4.589716 2.436440 1.396824 0.000000 6 C 4.362647 4.913508 2.827087 2.417127 1.388509 7 C 3.820130 4.216683 2.432661 2.769642 2.397942 8 C 2.525031 2.940170 1.399999 2.390882 2.770264 9 H 2.686321 2.829356 2.143962 3.373329 3.853412 10 H 4.668169 4.918776 3.409245 3.855057 3.384665 11 H 5.447847 5.959166 3.912546 3.403441 2.153248 12 H 4.742179 5.481939 3.412897 2.151526 1.085939 13 H 2.819197 3.719501 2.153065 1.082529 2.138623 14 C 1.547590 2.427207 2.509448 3.658807 4.806311 15 C 2.540897 2.745781 3.608548 4.891829 5.991055 16 C 3.837015 4.140659 4.769932 6.015407 7.036814 17 C 4.365946 5.027450 5.091111 6.171761 7.111187 18 C 3.867159 4.860520 4.376794 5.244034 6.143132 19 C 2.584339 3.740689 3.069637 3.907534 4.913508 20 H 2.782338 4.121353 2.894841 3.355528 4.284302 21 H 4.735352 5.836119 5.067066 5.743824 6.521680 22 H 5.451422 6.080296 6.139994 7.199627 8.084755 23 H 4.691576 4.742378 5.665871 6.964840 7.973520 24 H 2.678091 2.306069 3.824024 5.142601 6.249099 25 C 1.552184 2.399726 2.553207 2.903896 4.299495 26 C 2.531850 2.870599 3.894798 4.408405 5.804127 27 C 3.920065 4.270184 5.111563 5.314393 6.670158 28 C 5.098456 5.261380 6.436682 6.776386 8.149261 29 H 6.008609 6.187534 7.260275 7.446299 8.781462 30 H 5.287557 5.589287 6.665496 7.098039 8.478479 31 H 5.185220 5.063437 6.602108 7.086541 8.465873 32 O 4.406262 4.871608 5.320564 5.200379 6.459281 33 H 2.791511 3.232435 4.239512 4.938415 6.320932 34 H 2.705322 2.470150 4.114733 4.770183 6.131493 35 H 2.144389 2.633903 2.729892 2.714929 4.031421 36 H 2.228234 3.371444 2.855939 2.906678 4.225662 6 7 8 9 10 6 C 0.000000 7 C 1.396545 0.000000 8 C 2.417247 1.388469 0.000000 9 H 3.395666 2.142482 1.083168 0.000000 10 H 2.154610 1.085477 2.143653 2.460978 0.000000 11 H 1.085460 2.161789 3.402986 4.294032 2.491583 12 H 2.148129 3.386614 3.856139 4.939299 4.288595 13 H 3.386681 3.851862 3.380371 4.279081 4.937309 14 C 5.087289 4.326622 3.012313 2.791546 4.990533 15 C 6.094832 5.115865 3.782518 3.173965 5.577804 16 C 7.045712 6.012629 4.788834 4.091362 6.338970 17 C 7.147430 6.233907 5.145974 4.610197 6.574566 18 C 6.308596 5.603333 4.607267 4.354184 6.084463 19 C 5.225818 4.625624 3.546242 3.499565 5.283065 20 H 4.761863 4.441314 3.557992 3.824000 5.213749 21 H 6.701387 6.126836 5.296508 5.154818 6.590123 22 H 8.061442 7.127807 6.114427 5.534780 7.379040 23 H 7.905615 6.785111 5.577270 4.755315 7.006148 24 H 6.328163 5.305891 3.956890 3.274702 5.733176 25 C 5.177598 4.985099 3.852429 4.200436 5.950133 26 C 6.630205 6.300145 5.050529 5.153240 7.191135 27 C 7.678947 7.542349 6.379809 6.594338 8.496788 28 C 9.102505 8.856816 7.618519 7.684585 9.758859 29 H 9.824673 9.689655 8.503303 8.644226 10.630319 30 H 9.375371 9.057070 7.786247 7.778327 9.923196 31 H 9.324756 8.966090 7.684205 7.641875 9.810229 32 O 7.614356 7.699211 6.681203 7.074236 8.718958 33 H 7.029569 6.557892 5.246245 5.187063 7.373459 34 H 6.848631 6.408540 5.129646 5.114005 7.232743 35 H 5.037312 5.040361 4.068755 4.572137 6.050250 36 H 5.209933 5.178373 4.175652 4.636220 6.176442 11 12 13 14 15 11 H 0.000000 12 H 2.482326 0.000000 13 H 4.282688 2.452635 0.000000 14 C 6.135847 5.719704 3.960656 0.000000 15 C 7.117441 6.961763 5.243500 1.389167 0.000000 16 C 8.013528 8.003017 6.380822 2.423631 1.396824 17 C 8.062375 8.007791 6.505928 2.818585 2.421860 18 C 7.209614 6.951802 5.518923 2.436665 2.780719 19 C 6.199126 5.726711 4.156922 1.402764 2.393685 20 H 5.693624 4.970917 3.509065 2.151879 3.377014 21 H 7.520003 7.233772 5.975946 3.417313 3.866811 22 H 8.928550 8.968986 7.538805 3.904079 3.407795 23 H 8.855442 8.967354 7.350815 3.400800 2.150899 24 H 7.352014 7.234058 5.495681 2.116057 1.083331 25 C 6.232566 4.898585 2.512273 2.517540 3.540680 26 C 7.698096 6.398514 3.984426 3.016134 3.555669 27 C 8.707588 7.070151 4.626447 4.428818 4.995998 28 C 10.149293 8.582889 6.134579 5.351252 5.600787 29 H 10.844062 9.107681 6.695997 6.352986 6.673713 30 H 10.432499 8.959344 6.518857 5.223421 5.384425 31 H 10.384880 8.977523 6.546677 5.467923 5.495411 32 O 8.580104 6.677465 4.329811 5.121935 5.901429 33 H 8.107736 6.990771 4.640312 2.666890 2.981271 34 H 7.915577 6.787231 4.466225 3.343246 3.576979 35 H 6.041656 4.496413 2.134900 3.448827 4.436846 36 H 6.219605 4.701153 2.360752 2.791174 3.996998 16 17 18 19 20 16 C 0.000000 17 C 1.391221 0.000000 18 C 2.401532 1.394484 0.000000 19 C 2.766282 2.412419 1.391627 0.000000 20 H 3.850488 3.390892 2.142777 1.084294 0.000000 21 H 3.388463 2.153409 1.086130 2.151970 2.467310 22 H 2.156538 1.085516 2.156580 3.398102 4.288507 23 H 1.085945 2.149098 3.388050 3.852184 4.936381 24 H 2.173786 3.413660 3.863705 3.364003 4.255388 25 C 4.710538 5.077789 4.417940 3.143776 3.052187 26 C 4.593029 5.110953 4.744014 3.750169 3.949387 27 C 5.900429 6.281072 5.832444 4.919243 4.936603 28 C 6.300813 6.737750 6.524392 5.853762 6.041647 29 H 7.370405 7.748737 7.467249 6.784132 6.867848 30 H 5.859990 6.166128 6.015691 5.555581 5.818429 31 H 6.229481 6.872289 6.845471 6.185992 6.513440 32 O 6.859222 7.130025 6.492302 5.476164 5.257668 33 H 3.780841 4.241524 4.015448 3.273530 3.686600 34 H 4.717081 5.498944 5.346474 4.373326 4.711595 35 H 5.690360 6.121964 5.444445 4.120262 3.899796 36 H 4.968767 5.032595 4.127991 2.891337 2.491519 21 22 23 24 25 21 H 0.000000 22 H 2.484787 0.000000 23 H 4.289265 2.484038 0.000000 24 H 4.949707 4.317867 2.505417 0.000000 25 C 5.137137 6.126556 5.582233 3.711682 0.000000 26 C 5.525223 6.078994 5.292322 3.576733 1.515662 27 C 6.459298 7.168729 6.568424 5.036009 2.563152 28 C 7.150919 7.494408 6.782987 5.565212 3.931567 29 H 8.020703 8.482475 7.858697 6.639343 4.716873 30 H 6.573458 6.817076 6.316746 5.495724 4.236744 31 H 7.587473 7.629457 6.571133 5.263683 4.237226 32 O 7.011120 8.038542 7.609416 5.985670 2.883018 33 H 4.810437 5.143549 4.457665 3.181542 2.172362 34 H 6.238988 6.468943 5.254647 3.263807 2.131053 35 H 6.136495 7.182801 6.522958 4.439429 1.089583 36 H 4.647334 6.029094 5.937855 4.416284 1.100369 26 27 28 29 30 26 C 0.000000 27 C 1.515271 0.000000 28 C 2.568100 1.520642 0.000000 29 H 3.492369 2.157106 1.089919 0.000000 30 H 2.878143 2.144706 1.093443 1.783540 0.000000 31 H 2.772658 2.167826 1.094113 1.787765 1.756946 32 O 2.417388 1.214766 2.374231 2.508676 3.056508 33 H 1.095576 2.126222 2.712714 3.747755 2.596887 34 H 1.098535 2.131219 2.840732 3.770505 3.315113 35 H 2.129245 2.792435 4.240928 4.868424 4.775466 36 H 2.146383 2.798955 4.190253 4.877746 4.343361 31 32 33 34 35 31 H 0.000000 32 O 3.122788 0.000000 33 H 2.913683 3.170429 0.000000 34 H 2.613368 3.047712 1.739390 0.000000 35 H 4.504656 2.771018 3.055704 2.452958 0.000000 36 H 4.733320 2.885043 2.542171 3.044335 1.763171 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.187509 -0.251327 0.580275 2 8 0 -0.059558 -0.355494 1.960823 3 6 0 -1.608323 -0.709743 0.211591 4 6 0 -1.890659 -1.851987 -0.542380 5 6 0 -3.205540 -2.253026 -0.790115 6 6 0 -4.271006 -1.518179 -0.287383 7 6 0 -4.004026 -0.375932 0.470466 8 6 0 -2.694678 0.018275 0.711409 9 1 0 -2.501924 0.909057 1.296734 10 1 0 -4.823485 0.209996 0.874739 11 1 0 -5.293410 -1.829042 -0.477844 12 1 0 -3.392094 -3.145346 -1.380222 13 1 0 -1.081340 -2.454235 -0.935025 14 6 0 0.005243 1.209289 0.106479 15 6 0 0.391492 2.183658 1.018181 16 6 0 0.584312 3.507099 0.615138 17 6 0 0.397018 3.877600 -0.712697 18 6 0 0.015448 2.908476 -1.639945 19 6 0 -0.179360 1.592907 -1.230123 20 1 0 -0.492389 0.850904 -1.956167 21 1 0 -0.137561 3.182925 -2.679629 22 1 0 0.541041 4.907388 -1.024366 23 1 0 0.879237 4.252434 1.347785 24 1 0 0.537832 1.870270 2.044816 25 6 0 0.889262 -1.138927 -0.099434 26 6 0 2.283760 -0.751765 0.350801 27 6 0 3.406812 -1.610917 -0.193862 28 6 0 4.813615 -1.138993 0.138618 29 1 0 5.545975 -1.887025 -0.164732 30 1 0 5.010732 -0.200159 -0.386123 31 1 0 4.914340 -0.931991 1.208239 32 8 0 3.240882 -2.660350 -0.782770 33 1 0 2.509691 0.292754 0.109506 34 1 0 2.315262 -0.801193 1.447772 35 1 0 0.699825 -2.167391 0.206454 36 1 0 0.842511 -1.111646 -1.198471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4405852 0.2922671 0.2043245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1353.9799562404 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.18D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 9.13D-07 NBFU= 612 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999807 -0.004733 0.004318 0.018572 Ang= -2.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.755064641 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 -0.000247193 -0.000619295 0.034063363 2 8 -0.000799260 0.000273781 -0.018737957 3 6 0.000897540 0.001170109 -0.004037271 4 6 0.001454630 -0.000351314 0.000168147 5 6 0.000007195 0.000060377 0.000757442 6 6 0.000541275 0.000586792 0.000079001 7 6 -0.001592483 -0.000026353 0.000358731 8 6 0.003174141 -0.001761850 -0.001400840 9 1 -0.000591406 0.001092464 0.001101878 10 1 0.000204966 -0.000253887 -0.000223458 11 1 -0.000222858 -0.000171319 0.000052421 12 1 -0.000016939 0.000119635 0.000116107 13 1 0.000177602 -0.000569944 -0.000978527 14 6 0.000090570 -0.000472207 -0.010311176 15 6 -0.002893584 -0.004039326 0.000542827 16 6 0.000565551 0.001033602 0.000689977 17 6 -0.000050181 -0.000003142 -0.000032478 18 6 0.000449348 0.000279254 0.000273112 19 6 -0.000835165 -0.001161041 0.001816696 20 1 0.000325201 0.000275863 -0.000475253 21 1 0.000099079 0.000123579 0.000145098 22 1 -0.000074979 0.000123941 0.000110678 23 1 -0.000264458 -0.000203836 -0.000074978 24 1 0.002095673 0.001352695 0.000352021 25 6 -0.001658521 0.001985595 -0.007479077 26 6 -0.003632729 0.004408646 -0.003973786 27 6 0.004809603 -0.000959793 0.012395453 28 6 -0.002689486 -0.001405335 -0.001952239 29 1 0.000319988 -0.000126206 -0.000343846 30 1 -0.001523736 -0.000255224 0.000032581 31 1 0.000984642 -0.000119711 -0.000650319 32 8 0.000271153 0.000427549 -0.004268894 33 1 -0.000464372 -0.000625423 0.000008677 34 1 0.000556541 -0.000393983 0.000390457 35 1 0.000047051 0.000726855 0.000272969 36 1 0.000485596 -0.000521549 0.001212464 ------------------------------------------------------------------- Cartesian Forces: Max 0.034063363 RMS 0.004336361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018739328 RMS 0.001811456 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.39D-03 DEPred=-8.94D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3669D+00 Trust test= 9.39D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00252 0.00363 0.00546 Eigenvalues --- 0.00584 0.00874 0.01375 0.01390 0.02129 Eigenvalues --- 0.02162 0.02168 0.02179 0.02186 0.02204 Eigenvalues --- 0.02205 0.02209 0.02218 0.02230 0.02231 Eigenvalues --- 0.02240 0.02244 0.02249 0.02251 0.02262 Eigenvalues --- 0.03493 0.03703 0.04835 0.05236 0.05427 Eigenvalues --- 0.07134 0.07188 0.07434 0.08078 0.08677 Eigenvalues --- 0.09860 0.12110 0.13038 0.14826 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.18297 0.19411 0.19792 0.21951 Eigenvalues --- 0.21999 0.22000 0.22000 0.22107 0.23261 Eigenvalues --- 0.23503 0.23709 0.24939 0.24998 0.25192 Eigenvalues --- 0.27623 0.28307 0.28683 0.29842 0.30895 Eigenvalues --- 0.31220 0.34061 0.34262 0.34357 0.34415 Eigenvalues --- 0.34559 0.34851 0.35000 0.35252 0.35474 Eigenvalues --- 0.35530 0.35562 0.35580 0.35590 0.35602 Eigenvalues --- 0.35612 0.35870 0.36079 0.36542 0.42429 Eigenvalues --- 0.42551 0.42764 0.42856 0.46253 0.46704 Eigenvalues --- 0.47011 0.47209 0.47299 0.47487 0.47893 Eigenvalues --- 0.48105 1.00004 RFO step: Lambda=-6.00808563D-03 EMin= 2.28411533D-03 Quartic linear search produced a step of 0.14307. Iteration 1 RMS(Cart)= 0.08579422 RMS(Int)= 0.00257923 Iteration 2 RMS(Cart)= 0.00627833 RMS(Int)= 0.00101372 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00101368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 -0.01874 -0.01151 -0.08702 -0.09853 2.52889 R2 2.90600 0.00505 -0.00242 0.01353 0.01112 2.91711 R3 2.92452 0.00502 0.00235 0.02688 0.02923 2.95375 R4 2.93320 0.00515 0.00030 0.02214 0.02244 2.95564 R5 2.64082 0.00045 0.00085 0.00374 0.00461 2.64543 R6 2.64561 0.00144 -0.00014 0.00327 0.00320 2.64881 R7 2.63961 -0.00004 0.00105 0.00307 0.00406 2.64368 R8 2.04568 -0.00033 0.00082 0.00140 0.00222 2.04790 R9 2.62390 -0.00016 0.00091 0.00225 0.00309 2.62700 R10 2.05213 0.00003 0.00067 0.00208 0.00275 2.05488 R11 2.63909 0.00005 0.00184 0.00547 0.00729 2.64638 R12 2.05122 -0.00023 0.00062 0.00110 0.00172 2.05294 R13 2.62383 -0.00129 0.00048 -0.00170 -0.00117 2.62266 R14 2.05125 0.00026 0.00058 0.00254 0.00312 2.05438 R15 2.04689 -0.00008 -0.00019 -0.00082 -0.00101 2.04588 R16 2.62514 0.00192 -0.00037 0.00359 0.00322 2.62837 R17 2.65084 -0.00174 0.00164 0.00050 0.00214 2.65297 R18 2.63962 -0.00144 0.00055 -0.00185 -0.00128 2.63833 R19 2.04720 0.00068 0.00112 0.00545 0.00657 2.05377 R20 2.62903 0.00001 0.00130 0.00394 0.00525 2.63428 R21 2.05214 0.00020 0.00062 0.00246 0.00308 2.05522 R22 2.63519 0.00045 0.00065 0.00301 0.00365 2.63884 R23 2.05133 -0.00011 0.00061 0.00147 0.00209 2.05341 R24 2.62979 -0.00040 0.00160 0.00374 0.00532 2.63511 R25 2.05249 -0.00016 0.00072 0.00159 0.00232 2.05480 R26 2.04902 0.00062 -0.00003 0.00191 0.00188 2.05089 R27 2.86419 0.00189 -0.00398 -0.00429 -0.00827 2.85592 R28 2.05901 0.00070 -0.00005 0.00213 0.00208 2.06109 R29 2.07940 -0.00126 0.00160 0.00049 0.00208 2.08148 R30 2.86345 -0.00435 -0.00037 -0.01726 -0.01763 2.84582 R31 2.07034 0.00074 0.00108 0.00564 0.00672 2.07706 R32 2.07593 0.00044 0.00067 0.00345 0.00412 2.08005 R33 2.87360 0.00201 0.00186 0.01285 0.01471 2.88830 R34 2.29557 0.00223 0.00149 0.00707 0.00856 2.30414 R35 2.05965 -0.00020 0.00045 0.00070 0.00115 2.06080 R36 2.06631 0.00090 -0.00013 0.00261 0.00248 2.06879 R37 2.06757 -0.00068 0.00003 -0.00219 -0.00216 2.06542 A1 1.87627 0.00038 -0.00260 0.00386 0.00157 1.87785 A2 1.94253 0.00132 0.00032 0.01232 0.01281 1.95534 A3 1.90512 -0.00016 0.00949 0.03239 0.04207 1.94719 A4 1.89972 -0.00178 0.00136 -0.01451 -0.01396 1.88576 A5 1.94496 0.00147 -0.00598 -0.01230 -0.01882 1.92614 A6 1.89572 -0.00116 -0.00257 -0.02151 -0.02464 1.87108 A7 2.16479 0.00332 0.00088 0.01728 0.01785 2.18264 A8 2.06728 -0.00207 -0.00083 -0.01221 -0.01332 2.05396 A9 2.04979 -0.00127 -0.00023 -0.00639 -0.00667 2.04313 A10 2.11828 0.00029 0.00081 0.00409 0.00493 2.12322 A11 2.09368 0.00018 -0.00121 -0.00207 -0.00330 2.09037 A12 2.07111 -0.00046 0.00041 -0.00195 -0.00157 2.06954 A13 2.10153 0.00030 -0.00029 0.00058 0.00023 2.10176 A14 2.08749 -0.00022 0.00022 -0.00060 -0.00038 2.08711 A15 2.09417 -0.00008 0.00008 0.00002 0.00010 2.09427 A16 2.07447 -0.00018 -0.00105 -0.00440 -0.00546 2.06901 A17 2.10328 0.00025 0.00036 0.00287 0.00324 2.10651 A18 2.10543 -0.00007 0.00069 0.00153 0.00223 2.10766 A19 2.10211 -0.00004 0.00109 0.00250 0.00365 2.10576 A20 2.09357 -0.00013 -0.00033 -0.00172 -0.00214 2.09143 A21 2.08751 0.00017 -0.00075 -0.00077 -0.00161 2.08590 A22 2.12018 0.00090 -0.00031 0.00365 0.00321 2.12339 A23 2.07429 -0.00151 -0.00270 -0.01745 -0.02054 2.05375 A24 2.08872 0.00061 0.00312 0.01387 0.01656 2.10528 A25 2.08943 -0.00368 -0.00715 -0.03742 -0.04458 2.04485 A26 2.13344 0.00369 0.00862 0.04184 0.05045 2.18389 A27 2.06022 -0.00001 -0.00147 -0.00431 -0.00579 2.05442 A28 2.11014 0.00056 0.00093 0.00571 0.00655 2.11669 A29 2.04497 -0.00250 -0.00487 -0.03092 -0.03590 2.00906 A30 2.12807 0.00193 0.00402 0.02528 0.02917 2.15725 A31 2.10498 -0.00078 0.00052 -0.00227 -0.00174 2.10324 A32 2.08646 0.00065 -0.00009 0.00340 0.00329 2.08975 A33 2.09174 0.00013 -0.00043 -0.00115 -0.00159 2.09015 A34 2.07876 0.00017 -0.00064 -0.00091 -0.00158 2.07718 A35 2.10460 -0.00018 0.00046 0.00019 0.00064 2.10524 A36 2.09981 0.00001 0.00019 0.00070 0.00088 2.10069 A37 2.09379 0.00043 -0.00053 0.00053 -0.00003 2.09376 A38 2.09375 -0.00008 -0.00039 -0.00114 -0.00152 2.09223 A39 2.09561 -0.00035 0.00092 0.00064 0.00157 2.09719 A40 2.11847 -0.00038 0.00121 0.00133 0.00251 2.12098 A41 2.08159 0.00031 -0.00069 -0.00007 -0.00076 2.08083 A42 2.08305 0.00007 -0.00050 -0.00121 -0.00171 2.08134 A43 1.94132 -0.00273 -0.00952 -0.04234 -0.05226 1.88906 A44 1.87152 0.00060 -0.00173 -0.01017 -0.01333 1.85819 A45 1.97548 0.00076 0.00982 0.03649 0.04675 2.02223 A46 1.89408 -0.00009 0.00020 -0.01039 -0.01164 1.88244 A47 1.90652 0.00184 0.00133 0.02380 0.02594 1.93246 A48 1.87173 -0.00037 0.00011 0.00162 0.00184 1.87357 A49 2.01562 0.00304 0.00411 0.02915 0.03317 2.04879 A50 1.94749 -0.00068 -0.00000 0.00163 0.00119 1.94868 A51 1.88759 -0.00139 -0.00584 -0.03047 -0.03638 1.85121 A52 1.88448 -0.00066 -0.00139 0.00060 -0.00109 1.88339 A53 1.88827 -0.00091 0.00386 0.00191 0.00621 1.89448 A54 1.83063 0.00034 -0.00100 -0.00612 -0.00734 1.82329 A55 2.01653 -0.00005 -0.00164 0.00049 -0.00875 2.00778 A56 2.16862 -0.00014 0.00531 0.02021 0.01767 2.18629 A57 2.09494 0.00037 -0.00341 -0.00270 -0.01356 2.08138 A58 1.92601 -0.00059 0.00037 -0.00350 -0.00314 1.92287 A59 1.90531 0.00219 -0.00143 0.01262 0.01120 1.91652 A60 1.93653 -0.00161 0.00114 -0.00901 -0.00787 1.92866 A61 1.91195 -0.00057 -0.00006 -0.00239 -0.00244 1.90951 A62 1.91780 0.00081 -0.00007 0.00300 0.00291 1.92071 A63 1.86514 -0.00020 0.00002 -0.00050 -0.00046 1.86468 D1 -1.99423 -0.00026 -0.00273 -0.04658 -0.04931 -2.04354 D2 1.09060 -0.00064 -0.00938 -0.07526 -0.08470 1.00589 D3 2.18288 -0.00104 -0.00238 -0.05536 -0.05762 2.12526 D4 -1.01548 -0.00143 -0.00903 -0.08405 -0.09302 -1.10849 D5 0.09262 0.00065 0.00376 -0.01171 -0.00799 0.08463 D6 -3.10574 0.00026 -0.00289 -0.04040 -0.04338 3.13407 D7 0.10469 -0.00051 -0.00072 -0.03491 -0.03560 0.06909 D8 -3.05242 -0.00036 -0.00123 -0.02660 -0.02784 -3.08026 D9 2.16948 -0.00038 -0.00287 -0.03189 -0.03488 2.13460 D10 -0.98762 -0.00023 -0.00338 -0.02358 -0.02712 -1.01475 D11 -1.99313 -0.00038 -0.01098 -0.06868 -0.07951 -2.07264 D12 1.13295 -0.00023 -0.01149 -0.06037 -0.07175 1.06120 D13 -0.99520 0.00128 0.00344 0.07421 0.07711 -0.91808 D14 1.07318 -0.00000 -0.00330 0.03152 0.02849 1.10167 D15 3.13377 0.00038 0.00126 0.04807 0.04946 -3.09995 D16 -3.06486 0.00002 0.00400 0.05632 0.06008 -3.00479 D17 -0.99649 -0.00126 -0.00274 0.01364 0.01146 -0.98503 D18 1.06410 -0.00088 0.00181 0.03018 0.03242 1.09653 D19 1.12570 0.00207 0.00795 0.09574 0.10300 1.22869 D20 -3.08911 0.00080 0.00121 0.05306 0.05437 -3.03474 D21 -1.02852 0.00117 0.00576 0.06960 0.07534 -0.95318 D22 3.08641 -0.00076 -0.00701 -0.04264 -0.04976 3.03665 D23 -0.03895 -0.00083 -0.00744 -0.04743 -0.05500 -0.09395 D24 0.00106 -0.00035 -0.00042 -0.01403 -0.01436 -0.01330 D25 -3.12430 -0.00043 -0.00084 -0.01883 -0.01959 3.13929 D26 -3.08801 0.00034 0.00518 0.02793 0.03262 -3.05539 D27 0.05571 -0.00033 -0.00084 -0.01076 -0.01149 0.04422 D28 0.00058 0.00013 -0.00102 0.00195 0.00093 0.00151 D29 -3.13889 -0.00054 -0.00705 -0.03674 -0.04318 3.10111 D30 -0.00018 0.00030 0.00136 0.01483 0.01612 0.01594 D31 3.14104 0.00016 -0.00007 0.00618 0.00610 -3.13605 D32 3.12539 0.00038 0.00176 0.01956 0.02128 -3.13652 D33 -0.01658 0.00024 0.00033 0.01092 0.01125 -0.00533 D34 -0.00232 -0.00002 -0.00085 -0.00305 -0.00389 -0.00621 D35 -3.14023 -0.00013 -0.00084 -0.00688 -0.00764 3.13531 D36 3.13965 0.00012 0.00059 0.00563 0.00617 -3.13736 D37 0.00174 0.00001 0.00060 0.00180 0.00242 0.00416 D38 0.00394 -0.00020 -0.00057 -0.00888 -0.00933 -0.00539 D39 -3.13824 -0.00000 0.00192 0.00436 0.00642 -3.13182 D40 -3.14134 -0.00009 -0.00058 -0.00504 -0.00558 3.13627 D41 -0.00033 0.00011 0.00191 0.00819 0.01017 0.00984 D42 -0.00311 0.00014 0.00153 0.00950 0.01092 0.00781 D43 3.13634 0.00082 0.00746 0.04846 0.05628 -3.09057 D44 3.13906 -0.00005 -0.00096 -0.00369 -0.00478 3.13429 D45 -0.00467 0.00062 0.00497 0.03527 0.04058 0.03591 D46 3.13145 -0.00014 -0.00186 -0.00879 -0.01098 3.12046 D47 -0.00640 -0.00045 -0.00637 -0.02880 -0.03488 -0.04128 D48 0.00472 -0.00032 -0.00145 -0.01718 -0.01868 -0.01396 D49 -3.13313 -0.00063 -0.00595 -0.03718 -0.04258 3.10748 D50 -3.12705 0.00011 0.00184 0.00543 0.00723 -3.11982 D51 0.02804 0.00006 0.00093 0.00164 0.00248 0.03052 D52 -0.00072 0.00023 0.00130 0.01331 0.01470 0.01398 D53 -3.12881 0.00018 0.00039 0.00952 0.00995 -3.11886 D54 -0.00348 0.00015 0.00040 0.00736 0.00773 0.00425 D55 3.13381 0.00009 -0.00098 0.00234 0.00126 3.13507 D56 3.13419 0.00047 0.00494 0.02821 0.03356 -3.11544 D57 -0.01171 0.00040 0.00356 0.02318 0.02709 0.01538 D58 -0.00187 0.00012 0.00083 0.00687 0.00782 0.00595 D59 3.13501 0.00002 -0.00033 0.00008 -0.00023 3.13478 D60 -3.13914 0.00019 0.00221 0.01189 0.01428 -3.12487 D61 -0.00226 0.00008 0.00105 0.00510 0.00622 0.00396 D62 0.00580 -0.00021 -0.00098 -0.01072 -0.01174 -0.00594 D63 3.13836 -0.00011 -0.00035 -0.00597 -0.00641 3.13195 D64 -3.13109 -0.00011 0.00017 -0.00395 -0.00371 -3.13480 D65 0.00147 -0.00001 0.00080 0.00080 0.00162 0.00309 D66 -0.00456 0.00004 -0.00009 0.00059 0.00039 -0.00417 D67 3.12351 0.00009 0.00082 0.00438 0.00515 3.12867 D68 -3.13711 -0.00006 -0.00071 -0.00417 -0.00494 3.14114 D69 -0.00903 -0.00001 0.00020 -0.00037 -0.00018 -0.00921 D70 3.08276 -0.00120 -0.00667 -0.07945 -0.08604 2.99672 D71 -1.03986 -0.00024 -0.00535 -0.05409 -0.05918 -1.09905 D72 0.96486 -0.00101 -0.01013 -0.07849 -0.08810 0.87676 D73 1.02800 -0.00029 0.00130 -0.03596 -0.03517 0.99283 D74 -3.09463 0.00066 0.00263 -0.01061 -0.00831 -3.10294 D75 -1.08990 -0.00011 -0.00216 -0.03500 -0.03723 -1.12713 D76 -1.00732 -0.00081 0.00034 -0.04518 -0.04503 -1.05235 D77 1.15324 0.00014 0.00166 -0.01983 -0.01817 1.13507 D78 -3.12522 -0.00063 -0.00312 -0.04422 -0.04710 3.11087 D79 3.03533 -0.00087 0.01526 -0.11425 -0.09967 2.93566 D80 -0.19105 0.00160 -0.01187 0.13141 0.12014 -0.07092 D81 0.84207 -0.00169 0.01338 -0.13852 -0.12587 0.71621 D82 -2.38432 0.00078 -0.01375 0.10714 0.09394 -2.29038 D83 -1.13033 -0.00131 0.01330 -0.13265 -0.11984 -1.25017 D84 1.92647 0.00116 -0.01382 0.11301 0.09997 2.02643 D85 2.99796 0.00088 -0.01369 0.11286 0.09819 3.09615 D86 -1.18304 0.00120 -0.01444 0.11575 0.10033 -1.08271 D87 0.86800 0.00135 -0.01461 0.11755 0.10192 0.96993 D88 -0.06268 -0.00146 0.01277 -0.12284 -0.10907 -0.17175 D89 2.03950 -0.00113 0.01202 -0.11995 -0.10692 1.93258 D90 -2.19264 -0.00099 0.01185 -0.11816 -0.10533 -2.29797 Item Value Threshold Converged? Maximum Force 0.018739 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.379363 0.001800 NO RMS Displacement 0.084854 0.001200 NO Predicted change in Energy=-4.029784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028808 0.011540 -0.089637 2 8 0 -0.041982 -0.023872 1.248063 3 6 0 1.447101 0.007838 -0.541955 4 6 0 2.073950 1.040636 -1.249145 5 6 0 3.446980 1.019289 -1.516473 6 6 0 4.229181 -0.050733 -1.097281 7 6 0 3.613419 -1.096489 -0.398449 8 6 0 2.253134 -1.060648 -0.125553 9 1 0 1.786290 -1.846040 0.455228 10 1 0 4.206937 -1.939217 -0.052911 11 1 0 5.294737 -0.074628 -1.307562 12 1 0 3.900070 1.842074 -2.064342 13 1 0 1.491839 1.887241 -1.593850 14 6 0 -0.730398 -1.236799 -0.716191 15 6 0 -1.327308 -2.136432 0.160669 16 6 0 -1.999157 -3.267332 -0.307202 17 6 0 -2.083352 -3.525241 -1.674547 18 6 0 -1.479486 -2.639401 -2.569312 19 6 0 -0.811215 -1.513183 -2.090236 20 1 0 -0.335652 -0.838858 -2.795200 21 1 0 -1.528796 -2.831791 -3.638374 22 1 0 -2.600355 -4.408172 -2.040447 23 1 0 -2.451626 -3.957502 0.401149 24 1 0 -1.210887 -1.899218 1.214864 25 6 0 -0.762955 1.278866 -0.638442 26 6 0 -2.137649 1.336891 -0.013268 27 6 0 -2.954277 2.579897 -0.249722 28 6 0 -4.423705 2.475689 0.157712 29 1 0 -4.927321 3.429359 -0.003953 30 1 0 -4.918366 1.698295 -0.433440 31 1 0 -4.510182 2.179298 1.206168 32 8 0 -2.570086 3.571823 -0.845682 33 1 0 -2.750278 0.470422 -0.299636 34 1 0 -1.984672 1.219385 1.070412 35 1 0 -0.197591 2.141513 -0.283765 36 1 0 -0.829832 1.358301 -1.735008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338233 0.000000 3 C 1.543669 2.328634 0.000000 4 C 2.612487 3.441859 1.399903 0.000000 5 C 3.890054 4.572056 2.443815 1.398975 0.000000 6 C 4.376036 4.872801 2.837567 2.420572 1.390146 7 C 3.819544 4.150117 2.435789 2.767842 2.398790 8 C 2.521535 2.868673 1.401693 2.389552 2.772375 9 H 2.653689 2.700270 2.132202 3.364600 3.854297 10 H 4.663511 4.838842 3.412753 3.854884 3.387079 11 H 5.461767 5.917294 3.923934 3.408914 2.157430 12 H 4.763024 5.476637 3.420401 2.154429 1.087395 13 H 2.844868 3.752523 2.154214 1.083704 2.140538 14 C 1.563058 2.409025 2.514156 3.651728 4.814651 15 C 2.522407 2.701369 3.576159 4.863115 5.963656 16 C 3.831529 4.095047 4.760099 6.003003 7.035471 17 C 4.386561 4.996841 5.121475 6.189617 7.159770 18 C 3.909059 4.845591 4.436548 5.283220 6.226118 19 C 2.634262 3.735506 3.132199 3.943805 4.987468 20 H 2.852613 4.135023 2.995365 3.424758 4.404106 21 H 4.788323 5.828575 5.148521 5.803782 6.640152 22 H 5.472876 6.048277 6.174829 7.222519 8.142612 23 H 4.675919 4.690105 5.640340 6.941591 7.952312 24 H 2.598082 2.210059 3.713243 5.050171 6.137882 25 C 1.564057 2.403295 2.551308 2.911656 4.308349 26 C 2.491906 2.799009 3.859575 4.399173 5.792113 27 C 3.896210 4.183830 5.106174 5.352685 6.709414 28 C 5.044634 5.161024 6.406730 6.801334 8.177510 29 H 5.973631 6.112192 7.254621 7.501620 8.844494 30 H 5.183736 5.438054 6.587002 7.070387 8.462448 31 H 5.144025 4.982020 6.577263 7.118701 8.489689 32 O 4.439067 4.868686 5.378851 5.304410 6.570424 33 H 2.767864 3.158253 4.229739 4.949736 6.339397 34 H 2.574880 2.313286 3.980532 4.678109 6.019539 35 H 2.145450 2.656992 2.706334 2.702552 4.007724 36 H 2.272146 3.380802 2.903713 2.961237 4.295789 6 7 8 9 10 6 C 0.000000 7 C 1.400405 0.000000 8 C 2.422591 1.387852 0.000000 9 H 3.406043 2.151510 1.082631 0.000000 10 H 2.158142 1.087129 2.143480 2.475161 0.000000 11 H 1.086370 2.167375 3.408920 4.307497 2.496828 12 H 2.150869 3.390062 3.859676 4.941507 4.293971 13 H 3.390481 3.851328 3.380165 4.268818 4.938423 14 C 5.113649 4.357682 3.046530 2.842027 5.030965 15 C 6.066889 5.079850 3.749506 3.140952 5.541875 16 C 7.054284 6.018463 4.794207 4.114727 6.351705 17 C 7.228660 6.323011 5.222903 4.725441 6.686772 18 C 6.438708 5.747252 4.732533 4.521344 6.257631 19 C 5.341377 4.755330 3.668106 3.652015 5.432683 20 H 4.933738 4.626657 3.725321 4.010279 5.419046 21 H 6.880824 6.320662 5.457092 5.359019 6.822820 22 H 8.155942 7.230103 6.199120 5.659997 7.509012 23 H 7.882977 6.753483 5.550130 4.735096 6.972526 24 H 6.193323 5.149862 3.807802 3.092401 5.564321 25 C 5.186500 4.985235 3.851386 4.178493 5.949683 26 C 6.605838 6.256555 5.003976 5.074232 7.140604 27 C 7.696794 7.528119 6.355007 6.523714 8.470189 28 C 9.101112 8.812783 7.560827 7.571651 9.696584 29 H 9.856365 9.673840 8.469587 8.550630 10.595220 30 H 9.336884 8.977940 7.690057 7.635735 9.830944 31 H 9.308887 8.904969 7.616638 7.510847 9.722942 32 O 7.708193 7.760728 6.726205 7.072738 8.770866 33 H 7.044195 6.554511 5.235323 5.149394 7.366822 34 H 6.702541 6.233735 4.958617 4.898514 7.040926 35 H 5.006401 5.002160 4.035458 4.514695 6.008786 36 H 5.290149 5.249273 4.236312 4.680708 6.250769 11 12 13 14 15 11 H 0.000000 12 H 2.488285 0.000000 13 H 4.288697 2.454176 0.000000 14 C 6.164626 5.721731 3.932969 0.000000 15 C 7.089303 6.935752 5.216883 1.390872 0.000000 16 C 8.024648 7.999653 6.357054 2.429009 1.396145 17 C 8.153381 8.047444 6.487177 2.825933 2.422480 18 C 7.352563 7.019846 5.501889 2.441819 2.780095 19 C 6.321762 5.783997 4.136827 1.403894 2.391937 20 H 5.873534 5.065856 3.494936 2.153243 3.377016 21 H 7.719796 7.334520 5.964359 3.423535 3.867409 22 H 9.035995 9.017853 7.521816 3.912543 3.409745 23 H 8.831905 8.947501 7.327479 3.407829 2.153653 24 H 7.212136 7.132485 5.434231 2.097294 1.086808 25 C 6.243021 4.908584 2.523296 2.517078 3.552652 26 C 7.675151 6.396574 3.996787 3.016345 3.570837 27 C 8.729935 7.128766 4.696211 4.441892 5.005917 28 C 10.153781 8.638531 6.197411 5.309124 5.555119 29 H 10.884292 9.202582 6.790547 6.316208 6.630628 30 H 10.402636 8.969132 6.517130 5.121895 5.287135 31 H 10.369931 9.030077 6.629454 5.445361 5.463450 32 O 8.681324 6.807355 4.460584 5.150153 5.928019 33 H 8.126208 7.015892 4.655956 2.677319 3.005397 34 H 7.766532 6.696612 4.430626 3.286031 3.538540 35 H 6.010417 4.477828 2.152940 3.447299 4.446863 36 H 6.304470 4.765970 2.385343 2.789699 4.006773 16 17 18 19 20 16 C 0.000000 17 C 1.394000 0.000000 18 C 2.404474 1.396414 0.000000 19 C 2.769017 2.416508 1.394441 0.000000 20 H 3.854201 3.395140 2.145073 1.085287 0.000000 21 H 3.392292 2.155232 1.087355 2.156475 2.471097 22 H 2.160346 1.086619 2.159767 3.403595 4.294011 23 H 1.087577 2.151973 3.392062 3.856507 4.941653 24 H 2.193124 3.428387 3.865230 3.351484 4.239223 25 C 4.722906 5.088851 4.426567 3.147312 3.052695 26 C 4.615674 5.138396 4.772571 3.767777 3.964873 27 C 5.925002 6.329403 5.898862 4.973279 5.002453 28 C 6.251150 6.696685 6.501479 5.832191 6.034740 29 H 7.315175 7.697110 7.436295 6.761925 6.862373 30 H 5.761525 6.071488 5.933249 5.470581 5.745983 31 H 6.185574 6.835919 6.830756 6.179244 6.522799 32 O 6.884037 7.161860 6.537554 5.522665 5.314831 33 H 3.812486 4.277907 4.054298 3.301651 3.711128 34 H 4.693470 5.482336 5.328511 4.339773 4.679592 35 H 5.701035 6.132085 5.451982 4.122702 3.899868 36 H 4.980204 5.042217 4.135183 2.893433 2.489122 21 22 23 24 25 21 H 0.000000 22 H 2.487285 0.000000 23 H 4.293785 2.487291 0.000000 24 H 4.952240 4.338493 2.537341 0.000000 25 C 5.146223 6.138734 5.599278 3.706158 0.000000 26 C 5.557878 6.109770 5.319860 3.583238 1.511288 27 C 6.542272 7.222538 6.588920 5.024629 2.577921 28 C 7.138635 7.452788 6.733075 5.529881 3.932853 29 H 7.997562 8.425496 7.801211 6.609927 4.729603 30 H 6.502497 6.726409 6.226506 5.422583 4.181553 31 H 7.580849 7.588327 6.522731 5.245924 4.272596 32 O 7.063264 8.068996 7.632781 6.002130 2.926828 33 H 4.852196 5.182043 4.492972 3.206030 2.172055 34 H 6.228364 6.459559 5.240812 3.216410 2.101502 35 H 6.144856 7.194274 6.538177 4.427207 1.090684 36 H 4.654914 6.039889 5.954086 4.411165 1.101472 26 27 28 29 30 26 C 0.000000 27 C 1.505941 0.000000 28 C 2.559717 1.528424 0.000000 29 H 3.487232 2.162150 1.090528 0.000000 30 H 2.835410 2.160699 1.094757 1.783571 0.000000 31 H 2.797426 2.168165 1.092972 1.789149 1.756785 32 O 2.423807 1.219298 2.375755 2.507062 3.032238 33 H 1.099131 2.119904 2.651532 3.685412 2.495232 34 H 1.100714 2.129291 2.891402 3.833723 3.331289 35 H 2.117643 2.791533 4.262231 4.909908 4.743898 36 H 2.162228 2.865595 4.212703 4.906654 4.304159 31 32 33 34 35 31 H 0.000000 32 O 3.148521 0.000000 33 H 2.878362 3.154255 0.000000 34 H 2.705192 3.089998 1.739003 0.000000 35 H 4.562869 2.826707 3.051067 2.424412 0.000000 36 H 4.782210 2.952807 2.556704 3.036994 1.766141 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.185005 -0.259493 0.544497 2 8 0 -0.063878 -0.366866 1.872905 3 6 0 -1.621122 -0.684945 0.171037 4 6 0 -1.951197 -1.782039 -0.633428 5 6 0 -3.279102 -2.177633 -0.826568 6 6 0 -4.317820 -1.470637 -0.231818 7 6 0 -4.003053 -0.364048 0.566629 8 6 0 -2.682122 0.013194 0.764015 9 1 0 -2.436564 0.839634 1.418835 10 1 0 -4.798463 0.198397 1.049153 11 1 0 -5.350919 -1.770449 -0.383533 12 1 0 -3.496931 -3.038331 -1.454403 13 1 0 -1.165267 -2.351912 -1.115065 14 6 0 0.028262 1.208885 0.053036 15 6 0 0.387223 2.152741 1.009492 16 6 0 0.623621 3.483917 0.661200 17 6 0 0.499382 3.901723 -0.662899 18 6 0 0.127898 2.970518 -1.634921 19 6 0 -0.105593 1.643688 -1.275100 20 1 0 -0.405520 0.932270 -2.037842 21 1 0 0.018071 3.283132 -2.670562 22 1 0 0.676775 4.938643 -0.935057 23 1 0 0.897040 4.202382 1.430534 24 1 0 0.446439 1.777876 2.027883 25 6 0 0.858887 -1.153454 -0.202092 26 6 0 2.231984 -0.830562 0.340437 27 6 0 3.374121 -1.708796 -0.097837 28 6 0 4.766082 -1.179156 0.245685 29 1 0 5.527995 -1.894907 -0.064865 30 1 0 4.935451 -0.224260 -0.262233 31 1 0 4.848296 -0.986163 1.318337 32 8 0 3.270391 -2.700946 -0.798953 33 1 0 2.512038 0.213236 0.140073 34 1 0 2.147501 -0.887060 1.436450 35 1 0 0.628404 -2.185754 0.064038 36 1 0 0.848869 -1.087659 -1.301551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4380891 0.2913073 0.2035006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1353.4108902091 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.36D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 8.86D-07 NBFU= 612 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.005371 0.002535 0.007974 Ang= -1.14 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) = -808.755921748 A.U. after 15 cycles NFock= 15 Conv=0.25D-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 0.004974173 -0.002239486 -0.003991303 2 8 -0.003612066 0.002389945 0.007784263 3 6 0.007981087 0.001462942 -0.006012318 4 6 -0.000675103 -0.001201414 -0.000028635 5 6 0.000095001 -0.001328527 -0.000150077 6 6 -0.002720331 -0.000254511 0.000497809 7 6 0.000709712 0.000067205 0.000277159 8 6 0.001615373 0.001402458 -0.000038605 9 1 0.000610118 -0.000918626 -0.000017436 10 1 -0.000238067 0.000478017 -0.000609028 11 1 -0.000964016 -0.000089679 0.000399514 12 1 -0.000441051 -0.000485637 0.000721887 13 1 0.000789002 -0.000444518 -0.000112209 14 6 -0.002257934 -0.005638185 -0.006842922 15 6 -0.000480298 -0.003177258 0.000411524 16 6 0.000423060 -0.000071624 0.000351985 17 6 0.000965980 0.001208921 0.000697920 18 6 0.000099690 0.000667859 0.001966801 19 6 0.000123149 0.001638018 0.002046146 20 1 0.000077463 0.000004901 -0.000552651 21 1 0.000382483 0.000504120 0.000971667 22 1 0.000257118 0.000831639 0.000385022 23 1 0.000105166 0.000448771 -0.000648987 24 1 -0.001580776 -0.000728722 -0.000476257 25 6 -0.002160156 0.005674648 -0.000516977 26 6 -0.003372244 0.005753143 0.004550295 27 6 -0.007267342 -0.005900793 -0.016920342 28 6 0.001296725 0.002171276 0.004883320 29 1 0.000463276 -0.000319690 0.000286103 30 1 0.001307132 0.000573155 -0.000209127 31 1 -0.000950669 -0.000240145 0.000637860 32 8 0.003178154 -0.001136024 0.006968354 33 1 -0.000029139 0.002200522 0.000201811 34 1 -0.000330039 -0.001524771 0.000683321 35 1 0.000309421 0.001509011 -0.000827931 36 1 0.001315950 -0.003286940 0.003232047 ------------------------------------------------------------------- Cartesian Forces: Max 0.016920342 RMS 0.002993079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007955228 RMS 0.001832778 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.57D-04 DEPred=-4.03D-03 R= 2.13D-01 Trust test= 2.13D-01 RLast= 5.39D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00254 0.00357 0.00546 Eigenvalues --- 0.00584 0.01369 0.01375 0.02050 0.02134 Eigenvalues --- 0.02168 0.02181 0.02182 0.02202 0.02205 Eigenvalues --- 0.02209 0.02215 0.02229 0.02230 0.02235 Eigenvalues --- 0.02244 0.02247 0.02250 0.02262 0.02431 Eigenvalues --- 0.03562 0.03710 0.04924 0.05249 0.05524 Eigenvalues --- 0.06858 0.07232 0.07389 0.07620 0.08703 Eigenvalues --- 0.10113 0.11839 0.13011 0.15024 0.15989 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16312 0.18592 0.18773 0.19406 0.21952 Eigenvalues --- 0.21999 0.22000 0.22000 0.22143 0.23030 Eigenvalues --- 0.23487 0.23568 0.24837 0.24998 0.25102 Eigenvalues --- 0.27509 0.28122 0.28392 0.29973 0.30485 Eigenvalues --- 0.31014 0.34040 0.34310 0.34357 0.34394 Eigenvalues --- 0.34678 0.34796 0.35021 0.35442 0.35529 Eigenvalues --- 0.35558 0.35578 0.35586 0.35596 0.35610 Eigenvalues --- 0.35635 0.36039 0.36090 0.36460 0.42423 Eigenvalues --- 0.42559 0.42731 0.42881 0.46256 0.46693 Eigenvalues --- 0.47038 0.47246 0.47298 0.47487 0.47892 Eigenvalues --- 0.48140 1.00158 RFO step: Lambda=-2.57202932D-03 EMin= 2.25957948D-03 Quartic linear search produced a step of -0.41809. Iteration 1 RMS(Cart)= 0.10150708 RMS(Int)= 0.00283514 Iteration 2 RMS(Cart)= 0.00472201 RMS(Int)= 0.00021061 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00021052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52889 0.00775 0.04119 -0.03810 0.00309 2.53198 R2 2.91711 0.00796 -0.00465 0.03130 0.02665 2.94376 R3 2.95375 0.00497 -0.01222 0.02705 0.01483 2.96859 R4 2.95564 0.00632 -0.00938 0.03013 0.02075 2.97639 R5 2.64543 -0.00235 -0.00193 -0.00132 -0.00325 2.64218 R6 2.64881 0.00093 -0.00134 0.00419 0.00282 2.65164 R7 2.64368 -0.00170 -0.00170 -0.00158 -0.00326 2.64042 R8 2.04790 -0.00074 -0.00093 -0.00154 -0.00247 2.04543 R9 2.62700 -0.00186 -0.00129 -0.00217 -0.00344 2.62355 R10 2.05488 -0.00091 -0.00115 -0.00101 -0.00216 2.05272 R11 2.64638 -0.00287 -0.00305 -0.00249 -0.00553 2.64085 R12 2.05294 -0.00102 -0.00072 -0.00186 -0.00258 2.05036 R13 2.62266 -0.00197 0.00049 -0.00452 -0.00405 2.61861 R14 2.05438 -0.00069 -0.00131 -0.00011 -0.00142 2.05296 R15 2.04588 0.00039 0.00042 0.00032 0.00074 2.04662 R16 2.62837 0.00285 -0.00135 0.00713 0.00578 2.63415 R17 2.65297 -0.00431 -0.00089 -0.00788 -0.00877 2.64420 R18 2.63833 -0.00241 0.00054 -0.00527 -0.00474 2.63360 R19 2.05377 -0.00079 -0.00275 0.00110 -0.00165 2.05212 R20 2.63428 -0.00215 -0.00220 -0.00176 -0.00396 2.63032 R21 2.05522 -0.00075 -0.00129 -0.00034 -0.00163 2.05359 R22 2.63884 -0.00130 -0.00152 -0.00049 -0.00202 2.63682 R23 2.05341 -0.00093 -0.00087 -0.00141 -0.00228 2.05113 R24 2.63511 -0.00283 -0.00222 -0.00341 -0.00563 2.62948 R25 2.05480 -0.00106 -0.00097 -0.00172 -0.00269 2.05211 R26 2.05089 0.00040 -0.00078 0.00223 0.00144 2.05234 R27 2.85592 0.00570 0.00346 0.01470 0.01816 2.87408 R28 2.06109 0.00108 -0.00087 0.00356 0.00269 2.06378 R29 2.08148 -0.00353 -0.00087 -0.00833 -0.00920 2.07228 R30 2.84582 -0.00225 0.00737 -0.01735 -0.00998 2.83583 R31 2.07706 -0.00177 -0.00281 -0.00032 -0.00313 2.07393 R32 2.08005 0.00079 -0.00172 0.00284 0.00112 2.08117 R33 2.88830 -0.00069 -0.00615 0.00568 -0.00047 2.88784 R34 2.30414 -0.00333 -0.00358 0.00103 -0.00255 2.30158 R35 2.06080 -0.00054 -0.00048 -0.00113 -0.00161 2.05918 R36 2.06879 -0.00088 -0.00104 0.00091 -0.00013 2.06867 R37 2.06542 0.00075 0.00090 -0.00059 0.00031 2.06573 A1 1.87785 0.00279 -0.00066 0.02391 0.02327 1.90112 A2 1.95534 0.00177 -0.00535 0.01702 0.01157 1.96691 A3 1.94719 -0.00356 -0.01759 -0.00226 -0.02001 1.92718 A4 1.88576 -0.00361 0.00584 -0.02712 -0.02092 1.86484 A5 1.92614 0.00181 0.00787 0.00408 0.01208 1.93822 A6 1.87108 0.00077 0.01030 -0.01664 -0.00612 1.86496 A7 2.18264 0.00071 -0.00746 0.01383 0.00647 2.18911 A8 2.05396 -0.00057 0.00557 -0.00973 -0.00408 2.04988 A9 2.04313 -0.00012 0.00279 -0.00455 -0.00176 2.04137 A10 2.12322 -0.00066 -0.00206 0.00020 -0.00187 2.12135 A11 2.09037 0.00086 0.00138 0.00317 0.00455 2.09493 A12 2.06954 -0.00020 0.00066 -0.00331 -0.00265 2.06689 A13 2.10176 0.00037 -0.00009 0.00154 0.00146 2.10322 A14 2.08711 -0.00032 0.00016 -0.00162 -0.00146 2.08565 A15 2.09427 -0.00005 -0.00004 0.00006 0.00002 2.09428 A16 2.06901 0.00111 0.00228 0.00073 0.00302 2.07203 A17 2.10651 -0.00035 -0.00135 0.00118 -0.00018 2.10634 A18 2.10766 -0.00075 -0.00093 -0.00191 -0.00284 2.10482 A19 2.10576 -0.00103 -0.00153 -0.00265 -0.00421 2.10155 A20 2.09143 0.00026 0.00089 -0.00033 0.00060 2.09203 A21 2.08590 0.00077 0.00067 0.00294 0.00365 2.08955 A22 2.12339 0.00034 -0.00134 0.00456 0.00327 2.12665 A23 2.05375 0.00083 0.00859 -0.00657 0.00217 2.05591 A24 2.10528 -0.00115 -0.00692 0.00135 -0.00541 2.09987 A25 2.04485 0.00402 0.01864 -0.00829 0.01034 2.05519 A26 2.18389 -0.00494 -0.02109 0.00674 -0.01435 2.16953 A27 2.05442 0.00092 0.00242 0.00160 0.00403 2.05846 A28 2.11669 -0.00059 -0.00274 0.00210 -0.00061 2.11608 A29 2.00906 0.00163 0.01501 -0.01112 0.00391 2.01297 A30 2.15725 -0.00103 -0.01220 0.00900 -0.00317 2.15408 A31 2.10324 -0.00106 0.00073 -0.00515 -0.00442 2.09882 A32 2.08975 0.00074 -0.00138 0.00484 0.00346 2.09320 A33 2.09015 0.00033 0.00067 0.00034 0.00100 2.09115 A34 2.07718 0.00077 0.00066 0.00205 0.00272 2.07990 A35 2.10524 -0.00047 -0.00027 -0.00179 -0.00206 2.10318 A36 2.10069 -0.00029 -0.00037 -0.00026 -0.00063 2.10006 A37 2.09376 0.00102 0.00001 0.00335 0.00337 2.09713 A38 2.09223 -0.00005 0.00063 0.00040 0.00103 2.09327 A39 2.09719 -0.00098 -0.00066 -0.00374 -0.00440 2.09278 A40 2.12098 -0.00105 -0.00105 -0.00409 -0.00513 2.11586 A41 2.08083 0.00093 0.00032 0.00407 0.00439 2.08522 A42 2.08134 0.00012 0.00071 0.00001 0.00072 2.08206 A43 1.88906 0.00629 0.02185 0.00015 0.02217 1.91123 A44 1.85819 -0.00051 0.00557 -0.00179 0.00419 1.86239 A45 2.02223 -0.00435 -0.01955 -0.00788 -0.02764 1.99460 A46 1.88244 -0.00165 0.00487 -0.00818 -0.00291 1.87953 A47 1.93246 -0.00097 -0.01084 0.01577 0.00484 1.93729 A48 1.87357 0.00116 -0.00077 0.00085 -0.00004 1.87353 A49 2.04879 -0.00115 -0.01387 0.01335 -0.00048 2.04831 A50 1.94868 0.00114 -0.00050 0.00387 0.00354 1.95222 A51 1.85121 0.00035 0.01521 -0.01091 0.00432 1.85552 A52 1.88339 -0.00060 0.00046 -0.00252 -0.00194 1.88145 A53 1.89448 0.00084 -0.00260 -0.00014 -0.00289 1.89159 A54 1.82329 -0.00049 0.00307 -0.00612 -0.00298 1.82030 A55 2.00778 0.00235 0.00366 0.00675 0.00895 2.01673 A56 2.18629 -0.00395 -0.00739 -0.00434 -0.01317 2.17312 A57 2.08138 0.00214 0.00567 0.00709 0.01128 2.09267 A58 1.92287 -0.00024 0.00131 -0.00445 -0.00314 1.91973 A59 1.91652 -0.00189 -0.00468 0.00563 0.00094 1.91746 A60 1.92866 0.00171 0.00329 -0.00266 0.00064 1.92929 A61 1.90951 0.00065 0.00102 -0.00104 -0.00002 1.90949 A62 1.92071 -0.00042 -0.00122 0.00230 0.00109 1.92180 A63 1.86468 0.00018 0.00019 0.00044 0.00062 1.86530 D1 -2.04354 0.00045 0.02061 -0.10057 -0.08011 -2.12365 D2 1.00589 0.00076 0.03541 -0.10671 -0.07142 0.93447 D3 2.12526 -0.00122 0.02409 -0.11920 -0.09514 2.03012 D4 -1.10849 -0.00091 0.03889 -0.12534 -0.08645 -1.19494 D5 0.08463 -0.00105 0.00334 -0.08569 -0.08221 0.00242 D6 3.13407 -0.00074 0.01814 -0.09183 -0.07352 3.06055 D7 0.06909 -0.00174 0.01488 -0.06156 -0.04674 0.02235 D8 -3.08026 -0.00171 0.01164 -0.05300 -0.04143 -3.12169 D9 2.13460 0.00044 0.01458 -0.03940 -0.02479 2.10981 D10 -1.01475 0.00048 0.01134 -0.03084 -0.01948 -1.03422 D11 -2.07264 0.00107 0.03324 -0.05811 -0.02483 -2.09746 D12 1.06120 0.00111 0.03000 -0.04955 -0.01951 1.04169 D13 -0.91808 0.00063 -0.03224 0.07644 0.04416 -0.87392 D14 1.10167 0.00152 -0.01191 0.06612 0.05400 1.15567 D15 -3.09995 -0.00003 -0.02068 0.06109 0.04035 -3.05961 D16 -3.00479 -0.00177 -0.02512 0.04515 0.02006 -2.98472 D17 -0.98503 -0.00087 -0.00479 0.03483 0.02991 -0.95513 D18 1.09653 -0.00243 -0.01356 0.02980 0.01625 1.11278 D19 1.22869 0.00112 -0.04306 0.08501 0.04215 1.27084 D20 -3.03474 0.00201 -0.02273 0.07469 0.05199 -2.98275 D21 -0.95318 0.00046 -0.03150 0.06967 0.03834 -0.91484 D22 3.03665 0.00025 0.02080 -0.01879 0.00209 3.03874 D23 -0.09395 0.00016 0.02299 -0.02469 -0.00163 -0.09557 D24 -0.01330 -0.00003 0.00600 -0.01243 -0.00645 -0.01975 D25 3.13929 -0.00013 0.00819 -0.01832 -0.01017 3.12913 D26 -3.05539 -0.00029 -0.01364 0.00902 -0.00440 -3.05979 D27 0.04422 -0.00005 0.00480 -0.00877 -0.00397 0.04025 D28 0.00151 0.00004 -0.00039 0.00440 0.00400 0.00551 D29 3.10111 0.00029 0.01805 -0.01339 0.00443 3.10555 D30 0.01594 -0.00001 -0.00674 0.01050 0.00380 0.01974 D31 -3.13605 0.00013 -0.00255 0.00840 0.00587 -3.13019 D32 -3.13652 0.00009 -0.00889 0.01636 0.00750 -3.12902 D33 -0.00533 0.00024 -0.00470 0.01427 0.00956 0.00423 D34 -0.00621 0.00006 0.00163 -0.00005 0.00157 -0.00464 D35 3.13531 0.00004 0.00319 -0.00357 -0.00041 3.13490 D36 -3.13736 -0.00009 -0.00258 0.00207 -0.00049 -3.13785 D37 0.00416 -0.00010 -0.00101 -0.00145 -0.00247 0.00169 D38 -0.00539 -0.00006 0.00390 -0.00787 -0.00401 -0.00941 D39 -3.13182 -0.00026 -0.00268 -0.00463 -0.00735 -3.13917 D40 3.13627 -0.00004 0.00233 -0.00434 -0.00203 3.13424 D41 0.00984 -0.00024 -0.00425 -0.00110 -0.00537 0.00447 D42 0.00781 0.00000 -0.00457 0.00570 0.00118 0.00899 D43 -3.09057 -0.00030 -0.02353 0.02419 0.00055 -3.09002 D44 3.13429 0.00020 0.00200 0.00244 0.00449 3.13877 D45 0.03591 -0.00010 -0.01696 0.02093 0.00386 0.03976 D46 3.12046 0.00010 0.00459 -0.00247 0.00229 3.12275 D47 -0.04128 0.00049 0.01458 -0.00331 0.01125 -0.03004 D48 -0.01396 0.00010 0.00781 -0.01041 -0.00259 -0.01656 D49 3.10748 0.00049 0.01780 -0.01124 0.00636 3.11384 D50 -3.11982 -0.00016 -0.00302 -0.00141 -0.00437 -3.12419 D51 0.03052 -0.00005 -0.00104 -0.00105 -0.00201 0.02851 D52 0.01398 -0.00011 -0.00615 0.00716 0.00098 0.01496 D53 -3.11886 -0.00000 -0.00416 0.00752 0.00334 -3.11552 D54 0.00425 -0.00003 -0.00323 0.00509 0.00188 0.00613 D55 3.13507 0.00019 -0.00053 0.00772 0.00723 -3.14089 D56 -3.11544 -0.00049 -0.01403 0.00624 -0.00790 -3.12334 D57 0.01538 -0.00027 -0.01133 0.00887 -0.00255 0.01283 D58 0.00595 -0.00005 -0.00327 0.00371 0.00039 0.00634 D59 3.13478 0.00013 0.00010 0.00348 0.00356 3.13833 D60 -3.12487 -0.00028 -0.00597 0.00105 -0.00497 -3.12983 D61 0.00396 -0.00010 -0.00260 0.00082 -0.00180 0.00216 D62 -0.00594 0.00003 0.00491 -0.00688 -0.00196 -0.00790 D63 3.13195 0.00000 0.00268 -0.00451 -0.00180 3.13015 D64 -3.13480 -0.00014 0.00155 -0.00664 -0.00512 -3.13992 D65 0.00309 -0.00017 -0.00068 -0.00427 -0.00495 -0.00186 D66 -0.00417 0.00004 -0.00016 0.00139 0.00126 -0.00291 D67 3.12867 -0.00007 -0.00215 0.00104 -0.00107 3.12760 D68 3.14114 0.00007 0.00207 -0.00100 0.00109 -3.14096 D69 -0.00921 -0.00004 0.00007 -0.00134 -0.00125 -0.01046 D70 2.99672 0.00126 0.03597 -0.07893 -0.04303 2.95369 D71 -1.09905 0.00048 0.02474 -0.06754 -0.04294 -1.14198 D72 0.87676 0.00065 0.03683 -0.07894 -0.04233 0.83443 D73 0.99283 -0.00050 0.01470 -0.07272 -0.05785 0.93498 D74 -3.10294 -0.00128 0.00347 -0.06134 -0.05775 3.12250 D75 -1.12713 -0.00111 0.01557 -0.07274 -0.05714 -1.18427 D76 -1.05235 -0.00039 0.01883 -0.07769 -0.05876 -1.11111 D77 1.13507 -0.00117 0.00760 -0.06631 -0.05866 1.07640 D78 3.11087 -0.00100 0.01969 -0.07771 -0.05806 3.05282 D79 2.93566 0.00247 0.04167 0.04898 0.09044 3.02610 D80 -0.07092 -0.00243 -0.05023 -0.03411 -0.08410 -0.15502 D81 0.71621 0.00234 0.05262 0.03524 0.08767 0.80388 D82 -2.29038 -0.00255 -0.03927 -0.04786 -0.08687 -2.37724 D83 -1.25017 0.00280 0.05010 0.04367 0.09351 -1.15666 D84 2.02643 -0.00210 -0.04179 -0.03942 -0.08103 1.94540 D85 3.09615 -0.00188 -0.04105 -0.05304 -0.09432 3.00183 D86 -1.08271 -0.00244 -0.04195 -0.05356 -0.09573 -1.17844 D87 0.96993 -0.00233 -0.04261 -0.05119 -0.09401 0.87591 D88 -0.17175 0.00218 0.04560 0.02374 0.06956 -0.10219 D89 1.93258 0.00163 0.04470 0.02322 0.06814 2.00072 D90 -2.29797 0.00173 0.04404 0.02559 0.06986 -2.22811 Item Value Threshold Converged? Maximum Force 0.007955 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.360618 0.001800 NO RMS Displacement 0.100982 0.001200 NO Predicted change in Energy=-2.541065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058535 0.000353 -0.093909 2 8 0 -0.111459 -0.007247 1.244892 3 6 0 1.433812 -0.003703 -0.540601 4 6 0 2.043035 0.967874 -1.340474 5 6 0 3.417087 0.950004 -1.593386 6 6 0 4.216947 -0.056913 -1.070137 7 6 0 3.621880 -1.046309 -0.282779 8 6 0 2.261159 -1.011964 -0.023068 9 1 0 1.809704 -1.752043 0.626096 10 1 0 4.230613 -1.841719 0.137920 11 1 0 5.283231 -0.077057 -1.269796 12 1 0 3.857421 1.727533 -2.211042 13 1 0 1.449487 1.761948 -1.774903 14 6 0 -0.728883 -1.267874 -0.734209 15 6 0 -1.302947 -2.202684 0.125807 16 6 0 -1.936480 -3.342898 -0.364886 17 6 0 -2.001313 -3.573984 -1.735942 18 6 0 -1.418227 -2.654750 -2.608874 19 6 0 -0.789515 -1.518289 -2.109535 20 1 0 -0.328868 -0.818750 -2.800877 21 1 0 -1.452177 -2.828126 -3.680338 22 1 0 -2.491085 -4.462179 -2.122402 23 1 0 -2.377472 -4.057485 0.324925 24 1 0 -1.208163 -1.979892 1.184409 25 6 0 -0.817156 1.256194 -0.666715 26 6 0 -2.197696 1.347235 -0.035090 27 6 0 -2.978545 2.608324 -0.262915 28 6 0 -4.416540 2.595655 0.254129 29 1 0 -4.851034 3.591514 0.171251 30 1 0 -5.015045 1.888056 -0.328488 31 1 0 -4.447577 2.257311 1.293121 32 8 0 -2.528673 3.614304 -0.781578 33 1 0 -2.835112 0.501392 -0.322681 34 1 0 -2.050832 1.220793 1.049032 35 1 0 -0.250195 2.135399 -0.353266 36 1 0 -0.883145 1.282779 -1.761006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339868 0.000000 3 C 1.557770 2.361326 0.000000 4 C 2.628045 3.503830 1.398182 0.000000 5 C 3.902591 4.628476 2.439528 1.397248 0.000000 6 C 4.385892 4.908862 2.833564 2.418505 1.388325 7 C 3.831009 4.165483 2.437446 2.769189 2.396852 8 C 2.531952 2.871671 1.403187 2.388074 2.766114 9 H 2.660755 2.667975 2.135221 3.364490 3.848485 10 H 4.673731 4.841928 3.414790 3.855510 3.384222 11 H 5.470207 5.952412 3.918563 3.405253 2.154544 12 H 4.774946 5.541204 3.414884 2.151038 1.086252 13 H 2.864103 3.832201 2.154361 1.082396 2.136271 14 C 1.570908 2.426363 2.512541 3.612432 4.779774 15 C 2.539727 2.737141 3.573439 4.837150 5.930750 16 C 3.844143 4.129002 4.747627 5.947358 6.971291 17 C 4.387088 5.017822 5.096649 6.094393 7.060160 18 C 3.901715 4.854733 4.409073 5.168421 6.116022 19 C 2.627423 3.741015 3.114274 3.846531 4.904527 20 H 2.841071 4.132076 2.979964 3.309188 4.314939 21 H 4.775459 5.832048 5.115100 5.665782 6.506871 22 H 5.472319 6.070232 6.146944 7.117242 8.029825 23 H 4.692435 4.731341 5.631001 6.897005 7.895048 24 H 2.622426 2.257820 3.723039 5.063068 6.139494 25 C 1.575039 2.397610 2.582653 2.952587 4.345260 26 C 2.528549 2.797385 3.907483 4.453285 5.840537 27 C 3.918741 4.163517 5.135045 5.391519 6.739754 28 C 5.084184 5.127420 6.450959 6.849711 8.215059 29 H 5.994564 6.047095 7.275411 7.529740 8.857389 30 H 5.308997 5.487519 6.723950 7.189391 8.577923 31 H 5.126539 4.892083 6.562428 7.122256 8.479028 32 O 4.431153 4.802618 5.371158 5.311919 6.565790 33 H 2.830681 3.183440 4.304221 5.004980 6.395775 34 H 2.600968 2.303825 4.021078 4.746942 6.078967 35 H 2.159264 2.676619 2.728870 2.756193 4.048705 36 H 2.259162 3.360818 2.917656 2.972969 4.316345 6 7 8 9 10 6 C 0.000000 7 C 1.397477 0.000000 8 C 2.415281 1.385710 0.000000 9 H 3.397865 2.146647 1.083024 0.000000 10 H 2.155254 1.086379 2.143166 2.471266 0.000000 11 H 1.085003 2.161883 3.400192 4.297135 2.490723 12 H 2.148295 3.386426 3.852288 4.934566 4.289109 13 H 3.385822 3.851239 3.379693 4.271146 4.937608 14 C 5.102991 4.379729 3.084082 2.920492 5.068186 15 C 6.041842 5.075241 3.760696 3.184646 5.545335 16 C 7.011401 6.014684 4.813550 4.188885 6.367055 17 C 7.174946 6.334124 5.259901 4.839685 6.734167 18 C 6.393094 5.779315 4.787799 4.658267 6.333663 19 C 5.317954 4.797938 3.730459 3.780775 5.509750 20 H 4.923443 4.690524 3.802866 4.145922 5.520132 21 H 6.828745 6.361159 5.519324 5.508467 6.917095 22 H 8.093907 7.240216 6.236587 5.778916 7.560232 23 H 7.838185 6.740083 5.559964 4.789386 6.972187 24 H 6.181639 5.133570 3.798827 3.077524 5.540264 25 C 5.218160 5.015373 3.877479 4.197766 5.976995 26 C 6.647601 6.297450 5.044537 5.109006 7.177919 27 C 7.715581 7.544690 6.373265 6.536854 8.481480 28 C 9.128357 8.841288 7.594960 7.603088 9.719930 29 H 9.852936 9.669841 8.474258 8.551369 10.582884 30 H 9.463754 9.121901 7.838784 7.793507 9.980529 31 H 9.274406 8.860785 7.578103 7.461462 9.666826 32 O 7.685343 7.733009 6.702252 7.042780 8.735080 33 H 7.113503 6.640009 5.324659 5.249044 7.458337 34 H 6.738580 6.252451 4.972712 4.890845 7.047386 35 H 5.027474 5.012106 4.040027 4.507165 6.011353 36 H 5.318178 5.282525 4.262971 4.707424 6.286409 11 12 13 14 15 11 H 0.000000 12 H 2.485040 0.000000 13 H 4.281900 2.447355 0.000000 14 C 6.152270 5.673419 3.874037 0.000000 15 C 7.060011 6.894699 5.187186 1.393932 0.000000 16 C 7.975513 7.917502 6.285886 2.429076 1.393639 17 C 8.093848 7.915590 6.354661 2.817923 2.415427 18 C 7.303915 6.869871 5.331652 2.431663 2.774191 19 C 6.297663 5.669186 3.985607 1.399252 2.393484 20 H 5.864296 4.935227 3.297752 2.152404 3.380767 21 H 7.664517 7.148754 5.754921 3.411337 3.860077 22 H 8.966394 8.867013 7.374864 3.903334 3.401681 23 H 8.779141 8.875328 7.274661 3.409038 2.152798 24 H 7.195979 7.136822 5.460953 2.101850 1.085936 25 C 6.273435 4.945581 2.573235 2.526513 3.581609 26 C 7.714751 6.445451 4.062128 3.079768 3.664476 27 C 8.745400 7.162501 4.754989 4.506441 5.109259 28 C 10.176016 8.676931 6.262772 5.431619 5.721449 29 H 10.873747 9.218835 6.843346 6.436275 6.794388 30 H 10.526264 9.071407 6.625571 5.338136 5.542582 31 H 10.329882 9.029552 6.665847 5.510507 5.580580 32 O 8.653922 6.810688 4.499297 5.203572 6.013577 33 H 8.193847 7.061113 4.696353 2.781341 3.140175 34 H 7.800632 6.767002 4.529866 3.334810 3.623792 35 H 6.029411 4.526609 2.247095 3.457821 4.489628 36 H 6.333613 4.782604 2.381380 2.753896 3.985568 16 17 18 19 20 16 C 0.000000 17 C 1.391904 0.000000 18 C 2.403667 1.395347 0.000000 19 C 2.772819 2.415349 1.391460 0.000000 20 H 3.858729 3.394477 2.143470 1.086050 0.000000 21 H 3.389950 2.153725 1.085932 2.149934 2.464319 22 H 2.156210 1.085412 2.157425 3.400294 4.290698 23 H 1.086715 2.149986 3.390427 3.859498 4.945384 24 H 2.188274 3.420331 3.858569 3.352374 4.243102 25 C 4.742955 5.086854 4.407805 3.127338 3.016365 26 C 4.708964 5.210552 4.821599 3.807561 3.979144 27 C 6.042626 6.430064 5.969762 5.023026 5.020645 28 C 6.465314 6.917958 6.689800 5.972165 6.140056 29 H 7.541096 7.943717 7.650429 6.914333 6.980971 30 H 6.069742 6.395106 6.226905 5.712304 5.949770 31 H 6.357431 7.011664 6.966410 6.262159 6.571661 32 O 6.994783 7.270516 6.623680 5.579575 5.344968 33 H 3.948150 4.393315 4.146742 3.384734 3.763706 34 H 4.779070 5.545125 5.366591 4.366925 4.684729 35 H 5.731965 6.129866 5.421954 4.089594 3.837184 36 H 4.945256 4.983882 4.063167 2.824220 2.409352 21 22 23 24 25 21 H 0.000000 22 H 2.485282 0.000000 23 H 4.290644 2.483162 0.000000 24 H 4.944169 4.329277 2.534243 0.000000 25 C 5.115353 6.133584 5.626111 3.748573 0.000000 26 C 5.592609 6.179987 5.419680 3.679148 1.520898 27 C 6.600270 7.327163 6.718620 5.126473 2.581262 28 C 7.326997 7.692093 6.958957 5.665221 3.949390 29 H 8.221845 8.700125 8.040480 6.733317 4.735830 30 H 6.794947 7.064983 6.537064 5.634025 4.258629 31 H 7.718121 7.787503 6.715608 5.334746 4.245369 32 O 7.146087 8.187112 7.752649 6.074857 2.916020 33 H 4.926668 5.290972 4.627331 3.327921 2.181795 34 H 6.254524 6.522882 5.337719 3.312522 2.113527 35 H 6.095141 7.188843 6.583089 4.496418 1.092107 36 H 4.572436 5.976673 5.924741 4.407509 1.096601 26 27 28 29 30 26 C 0.000000 27 C 1.500658 0.000000 28 C 2.562317 1.528177 0.000000 29 H 3.481317 2.159022 1.089674 0.000000 30 H 2.883752 2.161115 1.094690 1.782808 0.000000 31 H 2.766649 2.168528 1.093135 1.789265 1.757266 32 O 2.409646 1.217946 2.382095 2.510331 3.060599 33 H 1.097478 2.112654 2.686924 3.722467 2.583598 34 H 1.101307 2.122992 2.849331 3.772525 3.336070 35 H 2.124900 2.770508 4.235469 4.854185 4.771330 36 H 2.170481 2.896903 4.274259 4.980764 4.414868 31 32 33 34 35 31 H 0.000000 32 O 3.134964 0.000000 33 H 2.879950 3.161442 0.000000 34 H 2.622659 3.050961 1.736154 0.000000 35 H 4.510374 2.749923 3.058220 2.458706 0.000000 36 H 4.794015 3.017126 2.547453 3.043624 1.763326 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.145530 -0.256243 0.539045 2 8 0 0.033681 -0.383292 1.860782 3 6 0 -1.575215 -0.754740 0.172784 4 6 0 -1.868945 -1.784241 -0.726529 5 6 0 -3.174686 -2.248378 -0.905194 6 6 0 -4.227840 -1.677186 -0.203729 7 6 0 -3.954910 -0.635078 0.686475 8 6 0 -2.654911 -0.191849 0.870167 9 1 0 -2.438903 0.583098 1.595247 10 1 0 -4.764680 -0.176140 1.246713 11 1 0 -5.243715 -2.031188 -0.344833 12 1 0 -3.363739 -3.057329 -1.605052 13 1 0 -1.075100 -2.246005 -1.299387 14 6 0 -0.045103 1.234627 0.054302 15 6 0 0.235259 2.210300 1.009554 16 6 0 0.362589 3.552369 0.656188 17 6 0 0.203244 3.946759 -0.669129 18 6 0 -0.092389 2.983575 -1.634464 19 6 0 -0.215744 1.645760 -1.272256 20 1 0 -0.459092 0.909604 -2.032757 21 1 0 -0.229812 3.278937 -2.670381 22 1 0 0.298549 4.991295 -0.948379 23 1 0 0.582128 4.295279 1.418315 24 1 0 0.332827 1.848313 2.028722 25 6 0 0.954290 -1.066437 -0.245001 26 6 0 2.330040 -0.710798 0.297185 27 6 0 3.486605 -1.557186 -0.147739 28 6 0 4.866837 -1.071509 0.293175 29 1 0 5.620894 -1.818576 0.046847 30 1 0 5.108675 -0.130556 -0.211274 31 1 0 4.876643 -0.867463 1.367052 32 8 0 3.380971 -2.591568 -0.782001 33 1 0 2.587355 0.338120 0.102203 34 1 0 2.255820 -0.773195 1.394214 35 1 0 0.776915 -2.122937 -0.032767 36 1 0 0.916470 -0.940847 -1.333730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4316334 0.2891286 0.2023089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1349.7851877489 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.39D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 8.48D-07 NBFU= 612 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999665 -0.003619 -0.002908 -0.025464 Ang= -2.97 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) = -808.758173095 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0043 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 -0.000542632 -0.000119861 -0.000983997 2 8 -0.001181864 -0.001248299 0.003430130 3 6 0.003599829 0.001451884 -0.002430253 4 6 -0.001678982 -0.001266879 0.000352913 5 6 0.000726088 -0.000606904 -0.000785721 6 6 -0.000956496 0.000075102 -0.000177714 7 6 0.000666547 -0.000057855 -0.000100764 8 6 -0.001731756 0.000931361 0.001178633 9 1 -0.000094620 -0.000223096 0.000051118 10 1 -0.000173504 0.000129246 -0.000222505 11 1 0.000038502 0.000169766 0.000098921 12 1 -0.000016128 0.000025511 0.000227213 13 1 -0.000457679 0.000615850 0.000194082 14 6 -0.000471402 -0.002784265 -0.000979214 15 6 0.001026218 0.000869720 0.000119131 16 6 0.000261086 0.000072402 0.000620997 17 6 0.000422330 0.000336845 -0.000663448 18 6 -0.000659702 -0.000622414 0.000373944 19 6 0.000441000 0.001399144 0.000581552 20 1 -0.000150046 -0.000374846 -0.000019854 21 1 -0.000018491 -0.000053946 -0.000013015 22 1 -0.000024222 0.000114316 -0.000068331 23 1 0.000096531 0.000094172 -0.000181219 24 1 -0.001235153 -0.000324196 0.000026913 25 6 0.000947378 0.003465692 0.000888928 26 6 -0.000380133 -0.001788207 -0.002047519 27 6 0.001286590 0.002804893 0.002737119 28 6 0.000405605 -0.000500089 -0.001398925 29 1 0.000098738 -0.000020127 -0.000017964 30 1 0.000137144 0.000220556 0.000002610 31 1 0.000184329 0.000001655 0.000031437 32 8 -0.001117635 -0.001320789 -0.000544879 33 1 0.000296765 -0.000413280 -0.000137114 34 1 0.000343238 -0.000433119 0.000225390 35 1 0.000188903 0.000477991 -0.000795834 36 1 -0.000276372 -0.001097930 0.000427240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599829 RMS 0.001031276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003481173 RMS 0.000620860 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.25D-03 DEPred=-2.54D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 8.4853D-01 1.2735D+00 Trust test= 8.86D-01 RLast= 4.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00236 0.00262 0.00355 0.00546 Eigenvalues --- 0.00583 0.01361 0.01380 0.02123 0.02136 Eigenvalues --- 0.02167 0.02180 0.02182 0.02202 0.02204 Eigenvalues --- 0.02207 0.02212 0.02227 0.02230 0.02238 Eigenvalues --- 0.02242 0.02248 0.02250 0.02262 0.02839 Eigenvalues --- 0.03525 0.03714 0.04927 0.05174 0.05499 Eigenvalues --- 0.06905 0.07253 0.07385 0.07797 0.08551 Eigenvalues --- 0.10144 0.11960 0.12992 0.14686 0.15982 Eigenvalues --- 0.15994 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16331 0.18174 0.18921 0.19502 0.21967 Eigenvalues --- 0.21993 0.21999 0.22000 0.22305 0.23219 Eigenvalues --- 0.23484 0.23536 0.24948 0.25012 0.25271 Eigenvalues --- 0.27277 0.27866 0.28376 0.30298 0.30879 Eigenvalues --- 0.31004 0.34024 0.34324 0.34359 0.34387 Eigenvalues --- 0.34613 0.34764 0.34943 0.35025 0.35496 Eigenvalues --- 0.35531 0.35565 0.35582 0.35591 0.35607 Eigenvalues --- 0.35625 0.35649 0.36120 0.36171 0.42426 Eigenvalues --- 0.42521 0.42833 0.42966 0.46251 0.46497 Eigenvalues --- 0.46939 0.47151 0.47299 0.47492 0.47887 Eigenvalues --- 0.48126 0.99997 RFO step: Lambda=-1.03073982D-03 EMin= 2.15582021D-03 Quartic linear search produced a step of -0.02233. Iteration 1 RMS(Cart)= 0.09550707 RMS(Int)= 0.00306097 Iteration 2 RMS(Cart)= 0.00503617 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00002604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53198 0.00348 -0.00007 0.01352 0.01345 2.54544 R2 2.94376 0.00038 -0.00060 0.00406 0.00346 2.94722 R3 2.96859 0.00124 -0.00033 0.00535 0.00502 2.97360 R4 2.97639 0.00033 -0.00046 0.00305 0.00259 2.97898 R5 2.64218 -0.00171 0.00007 -0.00435 -0.00428 2.63791 R6 2.65164 -0.00131 -0.00006 -0.00272 -0.00278 2.64886 R7 2.64042 0.00016 0.00007 -0.00022 -0.00015 2.64026 R8 2.04543 0.00062 0.00006 0.00141 0.00147 2.04690 R9 2.62355 -0.00044 0.00008 -0.00132 -0.00125 2.62231 R10 2.05272 -0.00012 0.00005 -0.00067 -0.00063 2.05209 R11 2.64085 0.00005 0.00012 -0.00065 -0.00053 2.64032 R12 2.05036 0.00002 0.00006 -0.00031 -0.00025 2.05010 R13 2.61861 0.00030 0.00009 0.00023 0.00033 2.61894 R14 2.05296 -0.00028 0.00003 -0.00105 -0.00102 2.05194 R15 2.04662 0.00022 -0.00002 0.00076 0.00074 2.04736 R16 2.63415 -0.00025 -0.00013 0.00012 -0.00001 2.63414 R17 2.64420 -0.00060 0.00020 -0.00231 -0.00211 2.64209 R18 2.63360 -0.00026 0.00011 -0.00101 -0.00091 2.63269 R19 2.05212 -0.00015 0.00004 -0.00081 -0.00078 2.05135 R20 2.63032 0.00027 0.00009 -0.00010 -0.00001 2.63031 R21 2.05359 -0.00022 0.00004 -0.00090 -0.00087 2.05273 R22 2.63682 -0.00085 0.00005 -0.00221 -0.00217 2.63465 R23 2.05113 -0.00006 0.00005 -0.00050 -0.00045 2.05069 R24 2.62948 0.00025 0.00013 -0.00033 -0.00021 2.62927 R25 2.05211 0.00002 0.00006 -0.00032 -0.00026 2.05185 R26 2.05234 -0.00029 -0.00003 -0.00074 -0.00077 2.05157 R27 2.87408 -0.00171 -0.00041 -0.00330 -0.00370 2.87038 R28 2.06378 0.00025 -0.00006 0.00099 0.00093 2.06471 R29 2.07228 -0.00044 0.00021 -0.00239 -0.00219 2.07009 R30 2.83583 0.00036 0.00022 0.00093 0.00115 2.83699 R31 2.07393 0.00018 0.00007 -0.00030 -0.00023 2.07371 R32 2.08117 0.00032 -0.00002 0.00108 0.00106 2.08223 R33 2.88784 -0.00124 0.00001 -0.00453 -0.00452 2.88332 R34 2.30158 -0.00127 0.00006 -0.00184 -0.00178 2.29980 R35 2.05918 -0.00006 0.00004 -0.00034 -0.00030 2.05888 R36 2.06867 -0.00022 0.00000 -0.00106 -0.00106 2.06761 R37 2.06573 0.00002 -0.00001 0.00044 0.00043 2.06616 A1 1.90112 0.00183 -0.00052 0.01694 0.01645 1.91757 A2 1.96691 -0.00115 -0.00026 -0.00154 -0.00179 1.96512 A3 1.92718 0.00054 0.00045 0.00372 0.00422 1.93140 A4 1.86484 -0.00012 0.00047 -0.00694 -0.00652 1.85832 A5 1.93822 -0.00285 -0.00027 -0.01712 -0.01739 1.92084 A6 1.86496 0.00161 0.00014 0.00368 0.00371 1.86867 A7 2.18911 -0.00121 -0.00014 -0.00449 -0.00469 2.18442 A8 2.04988 -0.00035 0.00009 -0.00070 -0.00066 2.04922 A9 2.04137 0.00159 0.00004 0.00641 0.00643 2.04780 A10 2.12135 -0.00045 0.00004 -0.00270 -0.00265 2.11870 A11 2.09493 -0.00000 -0.00010 0.00030 0.00019 2.09512 A12 2.06689 0.00046 0.00006 0.00241 0.00246 2.06936 A13 2.10322 -0.00041 -0.00003 -0.00150 -0.00155 2.10167 A14 2.08565 0.00020 0.00003 0.00070 0.00072 2.08637 A15 2.09428 0.00020 -0.00000 0.00086 0.00085 2.09514 A16 2.07203 0.00040 -0.00007 0.00288 0.00281 2.07484 A17 2.10634 -0.00028 0.00000 -0.00184 -0.00184 2.10450 A18 2.10482 -0.00011 0.00006 -0.00104 -0.00097 2.10385 A19 2.10155 -0.00021 0.00009 -0.00110 -0.00100 2.10055 A20 2.09203 0.00010 -0.00001 0.00039 0.00038 2.09240 A21 2.08955 0.00011 -0.00008 0.00075 0.00067 2.09021 A22 2.12665 -0.00091 -0.00007 -0.00387 -0.00394 2.12271 A23 2.05591 0.00048 -0.00005 0.00336 0.00329 2.05920 A24 2.09987 0.00045 0.00012 0.00090 0.00100 2.10086 A25 2.05519 0.00034 -0.00023 0.00420 0.00397 2.05916 A26 2.16953 -0.00082 0.00032 -0.00675 -0.00643 2.16310 A27 2.05846 0.00048 -0.00009 0.00253 0.00243 2.06088 A28 2.11608 -0.00041 0.00001 -0.00196 -0.00197 2.11411 A29 2.01297 0.00112 -0.00009 0.00827 0.00815 2.02113 A30 2.15408 -0.00070 0.00007 -0.00617 -0.00613 2.14795 A31 2.09882 0.00008 0.00010 0.00008 0.00018 2.09900 A32 2.09320 0.00002 -0.00008 0.00040 0.00032 2.09352 A33 2.09115 -0.00010 -0.00002 -0.00045 -0.00048 2.09067 A34 2.07990 0.00007 -0.00006 0.00067 0.00061 2.08051 A35 2.10318 0.00006 0.00005 0.00020 0.00024 2.10342 A36 2.10006 -0.00013 0.00001 -0.00082 -0.00081 2.09925 A37 2.09713 -0.00002 -0.00008 0.00028 0.00020 2.09733 A38 2.09327 -0.00005 -0.00002 -0.00015 -0.00017 2.09310 A39 2.09278 0.00006 0.00010 -0.00014 -0.00004 2.09274 A40 2.11586 -0.00020 0.00011 -0.00145 -0.00134 2.11451 A41 2.08522 0.00038 -0.00010 0.00266 0.00256 2.08778 A42 2.08206 -0.00018 -0.00002 -0.00124 -0.00125 2.08081 A43 1.91123 -0.00103 -0.00050 -0.00098 -0.00159 1.90964 A44 1.86239 0.00055 -0.00009 0.01051 0.01039 1.87278 A45 1.99460 -0.00009 0.00062 -0.01326 -0.01272 1.98188 A46 1.87953 0.00073 0.00007 0.01208 0.01212 1.89164 A47 1.93729 0.00009 -0.00011 -0.00818 -0.00840 1.92890 A48 1.87353 -0.00015 0.00000 0.00231 0.00239 1.87593 A49 2.04831 -0.00093 0.00001 -0.00551 -0.00550 2.04281 A50 1.95222 -0.00015 -0.00008 -0.00065 -0.00072 1.95149 A51 1.85552 0.00001 -0.00010 -0.00148 -0.00158 1.85395 A52 1.88145 0.00088 0.00004 0.00620 0.00624 1.88768 A53 1.89159 0.00039 0.00006 0.00265 0.00270 1.89429 A54 1.82030 -0.00011 0.00007 -0.00080 -0.00075 1.81956 A55 2.01673 -0.00011 -0.00020 0.00085 0.00071 2.01743 A56 2.17312 0.00042 0.00029 -0.00049 -0.00014 2.17298 A57 2.09267 -0.00028 -0.00025 0.00005 -0.00014 2.09252 A58 1.91973 -0.00009 0.00007 -0.00072 -0.00065 1.91908 A59 1.91746 -0.00002 -0.00002 -0.00231 -0.00233 1.91513 A60 1.92929 -0.00022 -0.00001 0.00073 0.00072 1.93001 A61 1.90949 0.00004 0.00000 0.00039 0.00039 1.90988 A62 1.92180 0.00012 -0.00002 0.00034 0.00032 1.92212 A63 1.86530 0.00018 -0.00001 0.00160 0.00159 1.86689 D1 -2.12365 -0.00076 0.00179 -0.14768 -0.14584 -2.26950 D2 0.93447 -0.00042 0.00160 -0.12933 -0.12774 0.80673 D3 2.03012 -0.00035 0.00212 -0.15139 -0.14919 1.88093 D4 -1.19494 -0.00001 0.00193 -0.13304 -0.13109 -1.32603 D5 0.00242 -0.00070 0.00184 -0.14275 -0.14096 -0.13854 D6 3.06055 -0.00036 0.00164 -0.12440 -0.12286 2.93769 D7 0.02235 0.00008 0.00104 0.03956 0.04060 0.06295 D8 -3.12169 -0.00002 0.00093 0.03236 0.03329 -3.08840 D9 2.10981 0.00157 0.00055 0.05499 0.05555 2.16536 D10 -1.03422 0.00147 0.00044 0.04779 0.04824 -0.98599 D11 -2.09746 -0.00098 0.00055 0.03338 0.03393 -2.06353 D12 1.04169 -0.00108 0.00044 0.02619 0.02662 1.06831 D13 -0.87392 -0.00025 -0.00099 -0.02481 -0.02578 -0.89971 D14 1.15567 0.00039 -0.00121 -0.00538 -0.00657 1.14910 D15 -3.05961 0.00052 -0.00090 -0.00317 -0.00411 -3.06372 D16 -2.98472 -0.00102 -0.00045 -0.03729 -0.03772 -3.02244 D17 -0.95513 -0.00039 -0.00067 -0.01786 -0.01851 -0.97363 D18 1.11278 -0.00025 -0.00036 -0.01565 -0.01605 1.09673 D19 1.27084 -0.00030 -0.00094 -0.02211 -0.02303 1.24781 D20 -2.98275 0.00033 -0.00116 -0.00268 -0.00382 -2.98657 D21 -0.91484 0.00047 -0.00086 -0.00047 -0.00136 -0.91621 D22 3.03874 0.00052 -0.00005 0.02624 0.02619 3.06493 D23 -0.09557 0.00047 0.00004 0.02453 0.02458 -0.07099 D24 -0.01975 0.00026 0.00014 0.00827 0.00841 -0.01135 D25 3.12913 0.00022 0.00023 0.00656 0.00679 3.13592 D26 -3.05979 -0.00040 0.00010 -0.02236 -0.02230 -3.08209 D27 0.04025 -0.00015 0.00009 -0.01154 -0.01149 0.02876 D28 0.00551 -0.00022 -0.00009 -0.00609 -0.00616 -0.00065 D29 3.10555 0.00003 -0.00010 0.00473 0.00465 3.11020 D30 0.01974 -0.00017 -0.00008 -0.00593 -0.00600 0.01374 D31 -3.13019 0.00002 -0.00013 0.00226 0.00214 -3.12805 D32 -3.12902 -0.00013 -0.00017 -0.00426 -0.00442 -3.13344 D33 0.00423 0.00006 -0.00021 0.00393 0.00372 0.00796 D34 -0.00464 -0.00000 -0.00004 0.00092 0.00089 -0.00374 D35 3.13490 0.00013 0.00001 0.00550 0.00551 3.14041 D36 -3.13785 -0.00020 0.00001 -0.00731 -0.00729 3.13804 D37 0.00169 -0.00006 0.00006 -0.00273 -0.00267 -0.00099 D38 -0.00941 0.00005 0.00009 0.00124 0.00133 -0.00808 D39 -3.13917 -0.00003 0.00016 -0.00334 -0.00319 3.14082 D40 3.13424 -0.00008 0.00005 -0.00334 -0.00329 3.13095 D41 0.00447 -0.00017 0.00012 -0.00792 -0.00780 -0.00333 D42 0.00899 0.00007 -0.00003 0.00146 0.00141 0.01040 D43 -3.09002 -0.00019 -0.00001 -0.00968 -0.00971 -3.09973 D44 3.13877 0.00015 -0.00010 0.00603 0.00592 -3.13850 D45 0.03976 -0.00010 -0.00009 -0.00511 -0.00520 0.03456 D46 3.12275 0.00012 -0.00005 0.00386 0.00377 3.12652 D47 -0.03004 0.00039 -0.00025 0.01685 0.01662 -0.01341 D48 -0.01656 0.00021 0.00006 0.01060 0.01066 -0.00590 D49 3.11384 0.00049 -0.00014 0.02360 0.02351 3.13735 D50 -3.12419 -0.00003 0.00010 0.00006 0.00015 -3.12404 D51 0.02851 0.00004 0.00004 0.00318 0.00322 0.03173 D52 0.01496 -0.00013 -0.00002 -0.00715 -0.00717 0.00779 D53 -3.11552 -0.00006 -0.00007 -0.00403 -0.00410 -3.11963 D54 0.00613 -0.00013 -0.00004 -0.00605 -0.00609 0.00003 D55 -3.14089 0.00001 -0.00016 0.00062 0.00045 -3.14044 D56 -3.12334 -0.00044 0.00018 -0.02022 -0.02000 3.13984 D57 0.01283 -0.00030 0.00006 -0.01355 -0.01346 -0.00063 D58 0.00634 -0.00005 -0.00001 -0.00226 -0.00226 0.00408 D59 3.13833 0.00009 -0.00008 0.00449 0.00442 -3.14043 D60 -3.12983 -0.00019 0.00011 -0.00893 -0.00879 -3.13863 D61 0.00216 -0.00005 0.00004 -0.00217 -0.00212 0.00004 D62 -0.00790 0.00013 0.00004 0.00565 0.00569 -0.00221 D63 3.13015 0.00006 0.00004 0.00296 0.00299 3.13314 D64 -3.13992 -0.00002 0.00011 -0.00110 -0.00097 -3.14089 D65 -0.00186 -0.00008 0.00011 -0.00379 -0.00367 -0.00554 D66 -0.00291 -0.00003 -0.00003 -0.00088 -0.00092 -0.00382 D67 3.12760 -0.00010 0.00002 -0.00396 -0.00394 3.12365 D68 -3.14096 0.00003 -0.00002 0.00181 0.00178 -3.13918 D69 -0.01046 -0.00003 0.00003 -0.00128 -0.00124 -0.01170 D70 2.95369 0.00009 0.00096 -0.03796 -0.03700 2.91670 D71 -1.14198 0.00040 0.00096 -0.03452 -0.03356 -1.17554 D72 0.83443 0.00020 0.00095 -0.03662 -0.03568 0.79875 D73 0.93498 -0.00042 0.00129 -0.05648 -0.05521 0.87978 D74 3.12250 -0.00011 0.00129 -0.05304 -0.05177 3.07073 D75 -1.18427 -0.00032 0.00128 -0.05514 -0.05389 -1.23816 D76 -1.11111 -0.00073 0.00131 -0.06192 -0.06059 -1.17170 D77 1.07640 -0.00042 0.00131 -0.05848 -0.05715 1.01925 D78 3.05282 -0.00062 0.00130 -0.06058 -0.05927 2.99355 D79 3.02610 -0.00042 -0.00202 -0.01050 -0.01251 3.01359 D80 -0.15502 0.00043 0.00188 0.00131 0.00317 -0.15185 D81 0.80388 -0.00026 -0.00196 -0.01075 -0.01268 0.79119 D82 -2.37724 0.00059 0.00194 0.00106 0.00300 -2.37425 D83 -1.15666 -0.00075 -0.00209 -0.01415 -0.01623 -1.17289 D84 1.94540 0.00010 0.00181 -0.00233 -0.00055 1.94485 D85 3.00183 0.00037 0.00211 -0.00218 -0.00006 3.00177 D86 -1.17844 0.00034 0.00214 -0.00361 -0.00146 -1.17990 D87 0.87591 0.00042 0.00210 -0.00262 -0.00051 0.87541 D88 -0.10219 -0.00046 -0.00155 -0.01339 -0.01496 -0.11715 D89 2.00072 -0.00048 -0.00152 -0.01483 -0.01636 1.98436 D90 -2.22811 -0.00040 -0.00156 -0.01383 -0.01541 -2.24352 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.420783 0.001800 NO RMS Displacement 0.096042 0.001200 NO Predicted change in Energy=-5.983426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056189 -0.018330 -0.054246 2 8 0 -0.117988 -0.051634 1.290910 3 6 0 1.433330 -0.015045 -0.516509 4 6 0 1.988330 0.878940 -1.433763 5 6 0 3.354874 0.868657 -1.724501 6 6 0 4.196220 -0.050389 -1.113676 7 6 0 3.653991 -0.959618 -0.201837 8 6 0 2.299795 -0.933812 0.091692 9 1 0 1.885726 -1.612900 0.827342 10 1 0 4.297283 -1.686331 0.285099 11 1 0 5.257520 -0.061426 -1.338310 12 1 0 3.756784 1.586094 -2.433710 13 1 0 1.357918 1.604228 -1.933562 14 6 0 -0.727740 -1.275227 -0.721577 15 6 0 -1.353855 -2.201480 0.110930 16 6 0 -1.984495 -3.328566 -0.411435 17 6 0 -1.999831 -3.550257 -1.785480 18 6 0 -1.373093 -2.634358 -2.629352 19 6 0 -0.743600 -1.512442 -2.099350 20 1 0 -0.245856 -0.818016 -2.769158 21 1 0 -1.371135 -2.799857 -3.702455 22 1 0 -2.490774 -4.426232 -2.196880 23 1 0 -2.467478 -4.037504 0.254964 24 1 0 -1.315773 -1.983164 1.173593 25 6 0 -0.798701 1.254707 -0.613819 26 6 0 -2.194859 1.326654 -0.019897 27 6 0 -2.945838 2.614668 -0.195562 28 6 0 -4.402775 2.595103 0.257178 29 1 0 -4.816487 3.602417 0.222491 30 1 0 -4.984451 1.939996 -0.398268 31 1 0 -4.485437 2.189019 1.268962 32 8 0 -2.462636 3.639236 -0.640389 33 1 0 -2.832365 0.507751 -0.376518 34 1 0 -2.081010 1.131868 1.058625 35 1 0 -0.237133 2.130895 -0.281087 36 1 0 -0.844571 1.289159 -1.707759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.346987 0.000000 3 C 1.559604 2.382160 0.000000 4 C 2.624542 3.567407 1.395919 0.000000 5 C 3.900238 4.690460 2.435674 1.397167 0.000000 6 C 4.382511 4.939071 2.826910 2.416792 1.387665 7 C 3.830567 4.156989 2.433634 2.769903 2.398034 8 C 2.531811 2.839373 1.401715 2.389581 2.767787 9 H 2.662872 2.582115 2.136291 3.366362 3.850770 10 H 4.674410 4.814406 3.411452 3.855693 3.384463 11 H 5.466826 5.984060 3.911769 3.403087 2.152732 12 H 4.772294 5.618613 3.411414 2.151136 1.085921 13 H 2.857310 3.913745 2.153084 1.083172 2.138366 14 C 1.573563 2.432916 2.510046 3.539023 4.719093 15 C 2.545067 2.746190 3.597579 4.800549 5.913263 16 C 3.847546 4.137645 4.761511 5.876360 6.917347 17 C 4.387417 5.024527 5.088675 5.970505 6.942866 18 C 3.899873 4.859445 4.381885 5.007182 5.953448 19 C 2.624377 3.744224 3.080034 3.691227 4.754749 20 H 2.836585 4.133744 2.922132 3.107173 4.111135 21 H 4.772358 5.835820 5.076460 5.474168 6.301227 22 H 5.472448 6.077162 6.138470 6.984954 7.901304 23 H 4.697200 4.741354 5.656116 6.846711 7.866923 24 H 2.637180 2.275799 3.779882 5.089897 6.192478 25 C 1.576410 2.407881 2.569766 2.929344 4.316809 26 C 2.526671 2.816254 3.900068 4.438304 5.823657 27 C 3.911868 4.161190 5.118154 5.375119 6.714550 28 C 5.081321 5.141325 6.439843 6.830133 8.190775 29 H 5.987221 6.047272 7.258950 7.514389 8.833763 30 H 5.314241 5.522896 6.709998 7.128659 8.511816 31 H 5.122645 4.908728 6.563352 7.136574 8.495567 32 O 4.417277 4.780148 5.343002 5.297148 6.534129 33 H 2.843901 3.234358 4.299891 4.949208 6.342653 34 H 2.580956 2.303929 4.018337 4.778650 6.112602 35 H 2.168724 2.692360 2.729638 2.801560 4.071757 36 H 2.250595 3.364174 2.882509 2.875532 4.220479 6 7 8 9 10 6 C 0.000000 7 C 1.397197 0.000000 8 C 2.414493 1.385883 0.000000 9 H 3.398143 2.147731 1.083418 0.000000 10 H 2.154783 1.085837 2.143280 2.472858 0.000000 11 H 1.084869 2.160931 3.399132 4.297222 2.489544 12 H 2.147945 3.387104 3.853622 4.936485 4.288686 13 H 3.386138 3.852808 3.380893 4.272129 4.938634 14 C 5.089140 4.423721 3.153401 3.056694 5.141328 15 C 6.077021 5.169001 3.867365 3.369652 5.677242 16 C 7.031417 6.119508 4.933875 4.410974 6.530148 17 C 7.147828 6.417558 5.371810 5.067322 6.885868 18 C 6.323877 5.828307 4.877094 4.859219 6.445615 19 C 5.245090 4.821304 3.794434 3.935603 5.579098 20 H 4.802281 4.671187 3.831215 4.255619 5.542794 21 H 6.727316 6.394739 5.599410 5.703952 7.019365 22 H 8.064566 7.331831 6.354849 6.017849 7.729489 23 H 7.885121 6.866908 5.690909 5.015646 7.161767 24 H 6.272901 5.257187 3.917140 3.241386 5.690689 25 C 5.186749 4.989933 3.858503 4.184049 5.952043 26 C 6.628611 6.282451 5.032303 5.099997 7.163729 27 C 7.678180 7.505551 6.339628 6.500975 8.437560 28 C 9.100581 8.818062 7.576613 7.587992 9.696518 29 H 9.816171 9.630224 8.440139 8.513814 10.537342 30 H 9.421155 9.114222 7.845959 7.830998 9.988385 31 H 9.277018 8.850279 7.561574 7.432451 9.649999 32 O 7.627431 7.665176 6.643001 6.974771 8.655328 33 H 7.089142 6.652556 5.351299 5.311010 7.488900 34 H 6.746868 6.233243 4.938972 4.829310 7.015925 35 H 5.010571 4.969748 3.995923 4.444226 5.954218 36 H 5.249466 5.249939 4.250490 4.722627 6.266074 11 12 13 14 15 11 H 0.000000 12 H 2.483230 0.000000 13 H 4.282012 2.450518 0.000000 14 C 6.138160 5.588337 3.756346 0.000000 15 C 7.098620 6.851244 5.100693 1.393927 0.000000 16 C 7.998755 7.823411 6.149882 2.427308 1.393160 17 C 8.064803 7.742152 6.153464 2.815292 2.415131 18 C 7.228540 6.645760 5.090005 2.429675 2.774328 19 C 6.220777 5.474137 3.762645 1.398134 2.394268 20 H 5.736453 4.681174 3.022842 2.152636 3.381795 21 H 7.551638 6.865991 5.474730 3.409411 3.860085 22 H 8.934469 8.673876 7.158786 3.900467 3.401190 23 H 8.833080 8.808817 7.159081 3.407417 2.152181 24 H 7.294582 7.175171 5.447240 2.106805 1.085525 25 C 6.239784 4.916733 2.552428 2.533223 3.574730 26 C 7.694344 6.427742 4.044921 3.068319 3.629344 27 C 8.704161 7.140897 4.750152 4.508651 5.081696 28 C 10.145147 8.650860 6.242335 5.426168 5.685465 29 H 10.832611 9.199019 6.838464 6.434324 6.759252 30 H 10.477945 8.982064 6.534180 5.344323 5.531034 31 H 10.333807 9.055799 6.689015 5.484846 5.515825 32 O 8.589692 6.790625 4.517764 5.212332 5.992316 33 H 8.166716 6.986541 4.602729 2.779843 3.124666 34 H 7.811739 6.817812 4.582851 3.285509 3.540917 35 H 6.009592 4.569680 2.356319 3.469350 4.491127 36 H 6.260678 4.667724 2.236339 2.749960 3.968824 16 17 18 19 20 16 C 0.000000 17 C 1.391899 0.000000 18 C 2.403101 1.394199 0.000000 19 C 2.772577 2.414398 1.391351 0.000000 20 H 3.858055 3.392520 2.142267 1.085643 0.000000 21 H 3.389182 2.152475 1.085792 2.149694 2.462720 22 H 2.156155 1.085176 2.155703 3.398868 4.287935 23 H 1.086256 2.149306 3.389067 3.858819 4.944292 24 H 2.183943 3.417577 3.858721 3.355759 4.248244 25 C 4.738508 5.089517 4.417819 3.141171 3.040938 26 C 4.676390 5.190335 4.813955 3.806671 3.994578 27 C 6.024351 6.436541 5.995759 5.050475 5.069182 28 C 6.433115 6.907390 6.697633 5.984540 6.171553 29 H 7.514024 7.945202 7.673808 6.938381 7.027151 30 H 6.062809 6.401187 6.240541 5.726939 5.973444 31 H 6.286667 6.960398 6.938911 6.248814 6.581999 32 O 6.987940 7.294809 6.670912 5.623473 5.414136 33 H 3.929050 4.375582 4.132503 3.378205 3.764626 34 H 4.697432 5.478852 5.318531 4.330571 4.671376 35 H 5.733757 6.135616 5.432530 4.103229 3.858321 36 H 4.929834 4.976004 4.064807 2.830637 2.434176 21 22 23 24 25 21 H 0.000000 22 H 2.483031 0.000000 23 H 4.288928 2.482578 0.000000 24 H 4.944279 4.325425 2.527966 0.000000 25 C 5.129020 6.135330 5.616681 3.734437 0.000000 26 C 5.591766 6.158127 5.378109 3.626583 1.518940 27 C 6.640412 7.333937 6.684549 5.066730 2.575777 28 C 7.346777 7.679668 6.909186 5.597314 3.942670 29 H 8.262249 8.701811 7.992952 6.660203 4.727976 30 H 6.814684 7.069816 6.518618 5.596529 4.246951 31 H 7.700827 7.729960 6.623438 5.240513 4.243798 32 O 7.213151 8.214332 7.728779 6.018074 2.907811 33 H 4.912975 5.270161 4.603396 3.302659 2.179460 34 H 6.215325 6.454355 5.245726 3.209709 2.111036 35 H 6.107703 7.193405 6.581104 4.495002 1.092599 36 H 4.579971 5.967824 5.904189 4.385467 1.095443 26 27 28 29 30 26 C 0.000000 27 C 1.501269 0.000000 28 C 2.561372 1.525786 0.000000 29 H 3.480055 2.156327 1.089514 0.000000 30 H 2.881177 2.156900 1.094131 1.782469 0.000000 31 H 2.766148 2.167111 1.093363 1.789522 1.758034 32 O 2.409305 1.217002 2.379071 2.507295 3.050507 33 H 1.097358 2.117715 2.687898 3.724581 2.585203 34 H 1.101867 2.125936 2.859015 3.779625 3.347474 35 H 2.132537 2.752895 4.225848 4.836264 4.752600 36 H 2.161842 2.908442 4.269342 4.985293 4.390554 31 32 33 34 35 31 H 0.000000 32 O 3.136952 0.000000 33 H 2.875223 3.164258 0.000000 34 H 2.634972 3.052733 1.735999 0.000000 35 H 4.522622 2.712389 3.062504 2.488526 0.000000 36 H 4.788164 3.046355 2.516769 3.034205 1.764339 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.142370 -0.250477 0.568626 2 8 0 0.051291 -0.370012 1.896249 3 6 0 -1.572964 -0.746524 0.194860 4 6 0 -1.868137 -1.656563 -0.821651 5 6 0 -3.170684 -2.116588 -1.030997 6 6 0 -4.212711 -1.662018 -0.235284 7 6 0 -3.935440 -0.742000 0.779037 8 6 0 -2.638468 -0.301191 0.989331 9 1 0 -2.416932 0.382298 1.800231 10 1 0 -4.738586 -0.374914 1.410897 11 1 0 -5.225275 -2.016631 -0.396236 12 1 0 -3.364286 -2.834239 -1.822654 13 1 0 -1.078859 -2.025460 -1.465247 14 6 0 -0.043950 1.240463 0.075156 15 6 0 0.296237 2.217463 1.009382 16 6 0 0.419248 3.555186 0.640249 17 6 0 0.202503 3.941571 -0.679263 18 6 0 -0.143225 2.975325 -1.622996 19 6 0 -0.266184 1.641800 -1.245572 20 1 0 -0.552530 0.904693 -1.989413 21 1 0 -0.322680 3.264891 -2.653962 22 1 0 0.298258 4.982250 -0.971537 23 1 0 0.686332 4.300602 1.383871 24 1 0 0.456355 1.865812 2.023813 25 6 0 0.940578 -1.073868 -0.227815 26 6 0 2.326108 -0.698583 0.268818 27 6 0 3.464601 -1.582008 -0.152136 28 6 0 4.858106 -1.081848 0.216655 29 1 0 5.598874 -1.850355 -0.001752 30 1 0 5.090236 -0.179243 -0.356530 31 1 0 4.900727 -0.807901 1.274285 32 8 0 3.334883 -2.646302 -0.727936 33 1 0 2.584227 0.336923 0.013286 34 1 0 2.269659 -0.700448 1.369236 35 1 0 0.770755 -2.130817 -0.009201 36 1 0 0.874837 -0.947775 -1.313989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308108 0.2894670 0.2039537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1350.5426406000 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.37D-06 NBF= 615 NBsUse= 612 1.00D-06 EigRej= 9.29D-07 NBFU= 612 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.004143 -0.003285 0.001373 Ang= -0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.758818325 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000560762 -0.000078328 0.003723374 2 8 -0.001649307 -0.000998533 -0.003515282 3 6 0.000996861 0.000655383 0.000243258 4 6 -0.000426928 -0.000635091 -0.000645754 5 6 0.000314411 0.000015389 -0.000494524 6 6 -0.000050379 -0.000167120 0.000142199 7 6 0.000469903 0.000117653 -0.000835211 8 6 -0.000850455 -0.000212966 0.000727350 9 1 -0.000710453 0.000879743 0.000160851 10 1 0.000107726 -0.000011869 0.000013295 11 1 0.000200922 0.000089320 -0.000025526 12 1 0.000126400 0.000075696 0.000005249 13 1 0.000217317 0.000300776 0.000396101 14 6 -0.000006597 -0.000091600 0.000033339 15 6 0.000412082 0.000831310 0.000153282 16 6 -0.000152544 0.000220035 0.000257700 17 6 -0.000039381 -0.000045084 -0.000481219 18 6 -0.000288184 -0.000559430 -0.000151476 19 6 0.000327813 0.000324447 0.000102335 20 1 -0.000133953 -0.000197434 0.000066537 21 1 -0.000035879 -0.000054425 -0.000141618 22 1 0.000019934 -0.000144929 -0.000043700 23 1 0.000022873 -0.000080680 0.000054529 24 1 0.000265258 -0.000288864 -0.000048939 25 6 -0.000044200 0.000824122 0.000852559 26 6 0.000030656 -0.000518356 -0.000676903 27 6 0.000386435 0.000505269 0.001660790 28 6 0.000074054 -0.000117839 -0.000278465 29 1 -0.000098305 0.000049776 0.000015850 30 1 -0.000126106 -0.000006503 -0.000098623 31 1 0.000027425 -0.000023819 -0.000103638 32 8 -0.000251844 -0.000049847 -0.000600975 33 1 0.000021449 0.000056202 -0.000319695 34 1 0.000419577 0.000162814 0.000520135 35 1 0.000174148 -0.000453265 -0.000339548 36 1 -0.000311490 -0.000371953 -0.000327637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723374 RMS 0.000655318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003410175 RMS 0.000424193 Search for a local minimum. Step number 5 out of a maximum of 200 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= -6.45D-04 DEPred=-5.98D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.4270D+00 1.1837D+00 Trust test= 1.08D+00 RLast= 3.95D-01 DXMaxT set to 1.18D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.00118 0.00244 0.00322 0.00376 0.00546 Eigenvalues --- 0.00582 0.01323 0.01393 0.02003 0.02144 Eigenvalues --- 0.02167 0.02180 0.02195 0.02200 0.02204 Eigenvalues --- 0.02209 0.02224 0.02229 0.02234 0.02242 Eigenvalues --- 0.02248 0.02250 0.02262 0.02341 0.02804 Eigenvalues --- 0.03665 0.03719 0.04895 0.05208 0.05459 Eigenvalues --- 0.06999 0.07254 0.07400 0.07762 0.08484 Eigenvalues --- 0.10068 0.11918 0.13279 0.15288 0.15898 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16183 Eigenvalues --- 0.16332 0.17759 0.18914 0.19830 0.21983 Eigenvalues --- 0.21999 0.22000 0.22049 0.22230 0.23294 Eigenvalues --- 0.23499 0.23721 0.24980 0.25016 0.25897 Eigenvalues --- 0.27393 0.27851 0.28400 0.30297 0.30863 Eigenvalues --- 0.31037 0.34094 0.34320 0.34359 0.34393 Eigenvalues --- 0.34678 0.34792 0.35021 0.35443 0.35530 Eigenvalues --- 0.35558 0.35580 0.35590 0.35596 0.35608 Eigenvalues --- 0.35644 0.36033 0.36103 0.38606 0.42409 Eigenvalues --- 0.42609 0.42791 0.42852 0.46320 0.46638 Eigenvalues --- 0.46877 0.47162 0.47306 0.47562 0.47941 Eigenvalues --- 0.48432 1.00017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.34876500D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53880 -1.53880 Iteration 1 RMS(Cart)= 0.14706025 RMS(Int)= 0.01841802 Iteration 2 RMS(Cart)= 0.06182503 RMS(Int)= 0.00148884 Iteration 3 RMS(Cart)= 0.00255369 RMS(Int)= 0.00007846 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00007844 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54544 -0.00341 0.02070 -0.02700 -0.00630 2.53913 R2 2.94722 0.00047 0.00533 0.00422 0.00955 2.95677 R3 2.97360 -0.00001 0.00772 0.00232 0.01005 2.98365 R4 2.97898 -0.00020 0.00399 0.00243 0.00641 2.98540 R5 2.63791 0.00029 -0.00658 0.00304 -0.00351 2.63440 R6 2.64886 -0.00100 -0.00428 -0.00088 -0.00513 2.64373 R7 2.64026 0.00051 -0.00023 0.00163 0.00140 2.64166 R8 2.04690 -0.00011 0.00226 -0.00106 0.00119 2.04809 R9 2.62231 0.00011 -0.00192 0.00102 -0.00093 2.62137 R10 2.05209 0.00009 -0.00096 0.00075 -0.00022 2.05187 R11 2.64032 0.00006 -0.00082 0.00080 -0.00005 2.64027 R12 2.05010 0.00020 -0.00039 0.00079 0.00040 2.05051 R13 2.61894 0.00088 0.00050 0.00168 0.00218 2.62112 R14 2.05194 0.00008 -0.00157 0.00099 -0.00058 2.05135 R15 2.04736 -0.00017 0.00114 -0.00101 0.00013 2.04749 R16 2.63414 -0.00051 -0.00001 -0.00048 -0.00049 2.63365 R17 2.64209 0.00031 -0.00325 0.00137 -0.00188 2.64021 R18 2.63269 0.00021 -0.00139 0.00040 -0.00099 2.63170 R19 2.05135 -0.00010 -0.00120 0.00062 -0.00057 2.05077 R20 2.63031 0.00044 -0.00001 0.00140 0.00139 2.63170 R21 2.05273 0.00008 -0.00133 0.00089 -0.00045 2.05228 R22 2.63465 -0.00012 -0.00334 0.00101 -0.00233 2.63232 R23 2.05069 0.00012 -0.00069 0.00068 -0.00000 2.05068 R24 2.62927 0.00074 -0.00032 0.00220 0.00187 2.63115 R25 2.05185 0.00015 -0.00041 0.00067 0.00026 2.05211 R26 2.05157 -0.00023 -0.00118 -0.00012 -0.00130 2.05026 R27 2.87038 -0.00040 -0.00570 0.00105 -0.00465 2.86573 R28 2.06471 -0.00038 0.00143 -0.00135 0.00009 2.06480 R29 2.07009 0.00033 -0.00337 0.00168 -0.00169 2.06840 R30 2.83699 0.00023 0.00178 -0.00221 -0.00043 2.83655 R31 2.07371 0.00005 -0.00035 0.00054 0.00019 2.07389 R32 2.08223 0.00052 0.00163 0.00215 0.00378 2.08601 R33 2.88332 -0.00002 -0.00695 0.00376 -0.00320 2.88012 R34 2.29980 0.00008 -0.00274 0.00174 -0.00101 2.29879 R35 2.05888 0.00008 -0.00046 0.00047 0.00001 2.05889 R36 2.06761 0.00013 -0.00163 0.00098 -0.00064 2.06697 R37 2.06616 -0.00009 0.00066 -0.00053 0.00014 2.06630 A1 1.91757 0.00097 0.02531 0.00484 0.03025 1.94782 A2 1.96512 -0.00091 -0.00276 -0.00885 -0.01154 1.95358 A3 1.93140 -0.00035 0.00650 -0.00219 0.00445 1.93585 A4 1.85832 -0.00040 -0.01003 -0.00199 -0.01214 1.84618 A5 1.92084 -0.00021 -0.02675 0.01016 -0.01663 1.90421 A6 1.86867 0.00089 0.00571 -0.00170 0.00369 1.87236 A7 2.18442 0.00117 -0.00722 0.01128 0.00371 2.18813 A8 2.04922 -0.00145 -0.00101 -0.00813 -0.00950 2.03972 A9 2.04780 0.00029 0.00990 -0.00243 0.00728 2.05509 A10 2.11870 0.00001 -0.00408 0.00155 -0.00245 2.11625 A11 2.09512 0.00008 0.00030 0.00068 0.00094 2.09606 A12 2.06936 -0.00009 0.00379 -0.00226 0.00149 2.07085 A13 2.10167 -0.00021 -0.00238 -0.00006 -0.00246 2.09921 A14 2.08637 0.00019 0.00111 0.00067 0.00175 2.08813 A15 2.09514 0.00001 0.00131 -0.00062 0.00066 2.09580 A16 2.07484 -0.00003 0.00432 -0.00155 0.00273 2.07757 A17 2.10450 -0.00005 -0.00283 0.00068 -0.00215 2.10235 A18 2.10385 0.00007 -0.00150 0.00086 -0.00064 2.10320 A19 2.10055 0.00011 -0.00155 0.00119 -0.00035 2.10019 A20 2.09240 -0.00013 0.00058 -0.00132 -0.00076 2.09165 A21 2.09021 0.00002 0.00103 0.00008 0.00110 2.09131 A22 2.12271 -0.00017 -0.00607 0.00122 -0.00479 2.11792 A23 2.05920 -0.00091 0.00506 -0.01083 -0.00584 2.05336 A24 2.10086 0.00109 0.00153 0.00929 0.01075 2.11162 A25 2.05916 -0.00100 0.00610 -0.01064 -0.00455 2.05461 A26 2.16310 0.00102 -0.00990 0.01254 0.00263 2.16574 A27 2.06088 -0.00002 0.00374 -0.00180 0.00193 2.06281 A28 2.11411 0.00007 -0.00303 0.00178 -0.00128 2.11283 A29 2.02113 0.00006 0.01255 -0.00665 0.00585 2.02697 A30 2.14795 -0.00013 -0.00943 0.00489 -0.00459 2.14336 A31 2.09900 0.00016 0.00027 0.00014 0.00041 2.09941 A32 2.09352 -0.00008 0.00049 0.00008 0.00055 2.09407 A33 2.09067 -0.00007 -0.00075 -0.00021 -0.00097 2.08970 A34 2.08051 -0.00016 0.00093 -0.00098 -0.00006 2.08045 A35 2.10342 0.00008 0.00037 0.00016 0.00052 2.10395 A36 2.09925 0.00008 -0.00125 0.00080 -0.00046 2.09879 A37 2.09733 -0.00010 0.00031 -0.00009 0.00021 2.09754 A38 2.09310 0.00000 -0.00026 -0.00022 -0.00047 2.09263 A39 2.09274 0.00010 -0.00007 0.00031 0.00025 2.09298 A40 2.11451 0.00004 -0.00207 0.00088 -0.00120 2.11332 A41 2.08778 0.00008 0.00394 -0.00035 0.00359 2.09137 A42 2.08081 -0.00012 -0.00193 -0.00050 -0.00242 2.07839 A43 1.90964 -0.00062 -0.00245 -0.00642 -0.00913 1.90051 A44 1.87278 -0.00004 0.01599 -0.00865 0.00734 1.88012 A45 1.98188 0.00017 -0.01957 0.00895 -0.01083 1.97105 A46 1.89164 0.00025 0.01864 -0.00545 0.01316 1.90480 A47 1.92890 0.00028 -0.01292 0.00958 -0.00368 1.92522 A48 1.87593 -0.00003 0.00368 0.00092 0.00475 1.88068 A49 2.04281 0.00053 -0.00847 0.00850 0.00004 2.04284 A50 1.95149 -0.00023 -0.00111 0.00005 -0.00106 1.95044 A51 1.85395 -0.00036 -0.00243 -0.00696 -0.00939 1.84456 A52 1.88768 -0.00011 0.00960 -0.00413 0.00546 1.89314 A53 1.89429 -0.00015 0.00416 -0.00160 0.00253 1.89682 A54 1.81956 0.00030 -0.00115 0.00363 0.00245 1.82200 A55 2.01743 -0.00010 0.00109 -0.00080 0.00018 2.01761 A56 2.17298 0.00020 -0.00021 0.00181 0.00150 2.17448 A57 2.09252 -0.00009 -0.00022 -0.00111 -0.00144 2.09109 A58 1.91908 0.00010 -0.00100 0.00077 -0.00023 1.91885 A59 1.91513 0.00005 -0.00358 0.00102 -0.00257 1.91256 A60 1.93001 -0.00006 0.00111 -0.00007 0.00104 1.93105 A61 1.90988 -0.00009 0.00060 -0.00110 -0.00050 1.90938 A62 1.92212 -0.00000 0.00049 0.00017 0.00066 1.92278 A63 1.86689 -0.00001 0.00244 -0.00084 0.00161 1.86850 D1 -2.26950 -0.00076 -0.22442 -0.09239 -0.31669 -2.58619 D2 0.80673 -0.00050 -0.19657 -0.07907 -0.27574 0.53099 D3 1.88093 0.00003 -0.22957 -0.08325 -0.31254 1.56839 D4 -1.32603 0.00029 -0.20172 -0.06994 -0.27159 -1.59762 D5 -0.13854 -0.00069 -0.21691 -0.08528 -0.30227 -0.44081 D6 2.93769 -0.00043 -0.18906 -0.07196 -0.26132 2.67637 D7 0.06295 -0.00045 0.06248 -0.07656 -0.01410 0.04885 D8 -3.08840 -0.00036 0.05123 -0.06457 -0.01336 -3.10175 D9 2.16536 -0.00005 0.08548 -0.07711 0.00840 2.17375 D10 -0.98599 0.00003 0.07423 -0.06511 0.00914 -0.97685 D11 -2.06353 -0.00005 0.05221 -0.06719 -0.01499 -2.07852 D12 1.06831 0.00003 0.04096 -0.05519 -0.01424 1.05406 D13 -0.89971 0.00084 -0.03967 0.13024 0.09063 -0.80908 D14 1.14910 0.00078 -0.01011 0.11552 0.10544 1.25455 D15 -3.06372 0.00082 -0.00633 0.11620 0.10976 -2.95396 D16 -3.02244 -0.00001 -0.05804 0.11882 0.06085 -2.96159 D17 -0.97363 -0.00008 -0.02848 0.10410 0.07567 -0.89797 D18 1.09673 -0.00003 -0.02470 0.10478 0.07998 1.17671 D19 1.24781 0.00008 -0.03544 0.11690 0.08153 1.32934 D20 -2.98657 0.00002 -0.00588 0.10218 0.09634 -2.89022 D21 -0.91621 0.00006 -0.00210 0.10286 0.10065 -0.81555 D22 3.06493 0.00036 0.04030 0.01243 0.05292 3.11785 D23 -0.07099 0.00046 0.03782 0.01811 0.05611 -0.01488 D24 -0.01135 0.00017 0.01294 -0.00068 0.01221 0.00086 D25 3.13592 0.00027 0.01045 0.00499 0.01540 -3.13187 D26 -3.08209 -0.00048 -0.03432 -0.01730 -0.05158 -3.13367 D27 0.02876 -0.00052 -0.01768 -0.02898 -0.04668 -0.01792 D28 -0.00065 -0.00021 -0.00948 -0.00449 -0.01393 -0.01458 D29 3.11020 -0.00024 0.00716 -0.01618 -0.00903 3.10117 D30 0.01374 -0.00004 -0.00924 0.00441 -0.00473 0.00901 D31 -3.12805 0.00004 0.00329 0.00320 0.00654 -3.12151 D32 -3.13344 -0.00014 -0.00680 -0.00117 -0.00788 -3.14132 D33 0.00796 -0.00006 0.00573 -0.00239 0.00339 0.01135 D34 -0.00374 -0.00005 0.00138 -0.00294 -0.00154 -0.00528 D35 3.14041 0.00006 0.00848 -0.00067 0.00777 -3.13500 D36 3.13804 -0.00013 -0.01121 -0.00172 -0.01286 3.12519 D37 -0.00099 -0.00002 -0.00411 0.00055 -0.00355 -0.00453 D38 -0.00808 0.00001 0.00204 -0.00214 -0.00015 -0.00824 D39 3.14082 0.00012 -0.00491 0.00658 0.00161 -3.14075 D40 3.13095 -0.00010 -0.00506 -0.00441 -0.00947 3.12148 D41 -0.00333 0.00001 -0.01201 0.00431 -0.00771 -0.01104 D42 0.01040 0.00012 0.00217 0.00599 0.00811 0.01851 D43 -3.09973 0.00019 -0.01494 0.01830 0.00334 -3.09639 D44 -3.13850 0.00001 0.00910 -0.00272 0.00634 -3.13216 D45 0.03456 0.00008 -0.00800 0.00959 0.00157 0.03613 D46 3.12652 0.00001 0.00580 -0.00097 0.00477 3.13129 D47 -0.01341 -0.00014 0.02558 -0.01552 0.01012 -0.00330 D48 -0.00590 -0.00008 0.01640 -0.01233 0.00407 -0.00183 D49 3.13735 -0.00023 0.03618 -0.02688 0.00941 -3.13642 D50 -3.12404 -0.00002 0.00023 -0.00277 -0.00254 -3.12658 D51 0.03173 -0.00004 0.00495 -0.00549 -0.00054 0.03119 D52 0.00779 0.00006 -0.01103 0.00919 -0.00183 0.00597 D53 -3.11963 0.00005 -0.00631 0.00648 0.00017 -3.11945 D54 0.00003 0.00005 -0.00938 0.00707 -0.00231 -0.00227 D55 -3.14044 -0.00006 0.00069 -0.00232 -0.00164 3.14111 D56 3.13984 0.00021 -0.03078 0.02269 -0.00801 3.13184 D57 -0.00063 0.00009 -0.02071 0.01330 -0.00734 -0.00797 D58 0.00408 -0.00000 -0.00347 0.00166 -0.00178 0.00230 D59 -3.14043 -0.00008 0.00680 -0.00619 0.00062 -3.13981 D60 -3.13863 0.00011 -0.01353 0.01104 -0.00245 -3.14107 D61 0.00004 0.00004 -0.00326 0.00319 -0.00005 -0.00000 D62 -0.00221 -0.00001 0.00876 -0.00476 0.00399 0.00178 D63 3.13314 -0.00002 0.00461 -0.00377 0.00082 3.13396 D64 -3.14089 0.00006 -0.00150 0.00308 0.00160 -3.13929 D65 -0.00554 0.00005 -0.00565 0.00407 -0.00157 -0.00711 D66 -0.00382 -0.00002 -0.00141 -0.00076 -0.00219 -0.00602 D67 3.12365 0.00000 -0.00607 0.00195 -0.00413 3.11952 D68 -3.13918 -0.00001 0.00274 -0.00175 0.00099 -3.13819 D69 -0.01170 0.00001 -0.00192 0.00096 -0.00095 -0.01265 D70 2.91670 -0.00020 -0.05693 -0.00852 -0.06546 2.85124 D71 -1.17554 -0.00012 -0.05164 -0.00702 -0.05868 -1.23422 D72 0.79875 -0.00007 -0.05490 -0.00659 -0.06152 0.73723 D73 0.87978 0.00004 -0.08495 0.00840 -0.07656 0.80322 D74 3.07073 0.00013 -0.07966 0.00990 -0.06978 3.00095 D75 -1.23816 0.00018 -0.08292 0.01033 -0.07262 -1.31079 D76 -1.17170 -0.00023 -0.09323 0.00508 -0.08810 -1.25980 D77 1.01925 -0.00014 -0.08794 0.00658 -0.08132 0.93793 D78 2.99355 -0.00009 -0.09120 0.00701 -0.08416 2.90938 D79 3.01359 -0.00014 -0.01925 0.00546 -0.01380 2.99979 D80 -0.15185 0.00026 0.00488 0.00057 0.00546 -0.14639 D81 0.79119 -0.00015 -0.01952 0.00225 -0.01726 0.77394 D82 -2.37425 0.00025 0.00461 -0.00263 0.00200 -2.37224 D83 -1.17289 -0.00037 -0.02497 0.00087 -0.02413 -1.19702 D84 1.94485 0.00003 -0.00084 -0.00401 -0.00486 1.93999 D85 3.00177 0.00016 -0.00009 -0.00884 -0.00894 2.99283 D86 -1.17990 0.00015 -0.00225 -0.00907 -0.01133 -1.19123 D87 0.87541 0.00014 -0.00078 -0.00952 -0.01031 0.86510 D88 -0.11715 -0.00022 -0.02303 -0.00424 -0.02726 -0.14441 D89 1.98436 -0.00024 -0.02518 -0.00448 -0.02964 1.95471 D90 -2.24352 -0.00025 -0.02371 -0.00492 -0.02862 -2.27214 Item Value Threshold Converged? Maximum Force 0.003410 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.809367 0.001800 NO RMS Displacement 0.199604 0.001200 NO Predicted change in Energy=-7.067383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100647 -0.051536 -0.052918 2 8 0 -0.224560 -0.127082 1.282873 3 6 0 1.401036 -0.023826 -0.491471 4 6 0 1.903082 0.640546 -1.609492 5 6 0 3.269169 0.631201 -1.905908 6 6 0 4.157060 -0.055062 -1.090473 7 6 0 3.666101 -0.728589 0.030872 8 6 0 2.311319 -0.701119 0.326980 9 1 0 1.924774 -1.184601 1.216233 10 1 0 4.349382 -1.269147 0.678403 11 1 0 5.218781 -0.059188 -1.314381 12 1 0 3.634211 1.173107 -2.773120 13 1 0 1.232909 1.184938 -2.264577 14 6 0 -0.735999 -1.303172 -0.775827 15 6 0 -1.371879 -2.256363 0.017514 16 6 0 -1.966563 -3.381227 -0.548580 17 6 0 -1.937591 -3.572005 -1.927781 18 6 0 -1.304962 -2.626403 -2.731501 19 6 0 -0.708395 -1.506776 -2.157777 20 1 0 -0.202617 -0.792109 -2.798529 21 1 0 -1.269457 -2.767445 -3.807647 22 1 0 -2.401064 -4.446145 -2.373514 23 1 0 -2.457036 -4.113289 0.086213 24 1 0 -1.377932 -2.062600 1.085281 25 6 0 -0.827204 1.233780 -0.614933 26 6 0 -2.201642 1.336878 0.017522 27 6 0 -2.898563 2.662985 -0.076616 28 6 0 -4.347731 2.680300 0.395057 29 1 0 -4.714941 3.705478 0.429945 30 1 0 -4.964614 2.096691 -0.294315 31 1 0 -4.438162 2.213763 1.379827 32 8 0 -2.384697 3.685395 -0.489429 33 1 0 -2.880665 0.559957 -0.356290 34 1 0 -2.059219 1.087200 1.083309 35 1 0 -0.233692 2.104469 -0.325941 36 1 0 -0.910289 1.233799 -1.706324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.343651 0.000000 3 C 1.564656 2.408635 0.000000 4 C 2.629987 3.671770 1.394063 0.000000 5 C 3.905811 4.790559 2.433025 1.397906 0.000000 6 C 4.382306 4.983629 2.820540 2.415299 1.387171 7 C 3.828030 4.131170 2.429002 2.770119 2.399521 8 C 2.526630 2.770186 1.399001 2.390951 2.770983 9 H 2.645168 2.396336 2.130247 3.363979 3.853868 10 H 4.671207 4.752962 3.407665 3.855616 3.384797 11 H 5.466961 6.031609 3.905587 3.401555 2.151170 12 H 4.780001 5.747319 3.409639 2.152779 1.085805 13 H 2.863333 4.053396 2.152506 1.083804 2.140472 14 C 1.578880 2.425489 2.506891 3.381979 4.589145 15 C 2.546027 2.729708 3.596157 4.665254 5.794558 16 C 3.848918 4.120467 4.755642 5.681052 6.734598 17 C 4.391262 5.011015 5.079271 5.709437 6.691619 18 C 3.905781 4.850678 4.371907 4.714171 5.675938 19 C 2.630116 3.738411 3.070083 3.425116 4.522764 20 H 2.845563 4.135285 2.912812 2.810743 3.856926 21 H 4.779149 5.828955 5.065175 5.148911 5.980512 22 H 5.476283 6.063055 6.128210 6.706999 7.625592 23 H 4.697847 4.722900 5.651738 6.669707 7.698581 24 H 2.640328 2.261755 3.790173 5.033274 6.148115 25 C 1.579804 2.411802 2.561614 2.965727 4.337048 26 C 2.519293 2.766432 3.884570 4.469991 5.841861 27 C 3.898399 4.096703 5.087004 5.431001 6.746508 28 C 5.069648 5.066572 6.414558 6.873971 8.216472 29 H 5.969926 5.964857 7.222318 7.573067 8.868674 30 H 5.322717 5.468162 6.712448 7.142499 8.517045 31 H 5.098860 4.821141 6.527235 7.184874 8.526635 32 O 4.401372 4.726757 5.300009 5.376867 6.580327 33 H 2.862597 3.195899 4.323429 4.945832 6.342464 34 H 2.534509 2.209136 3.960767 4.811498 6.126587 35 H 2.177291 2.751033 2.688749 2.890740 4.115440 36 H 2.245297 3.355223 2.898225 2.876870 4.227390 6 7 8 9 10 6 C 0.000000 7 C 1.397173 0.000000 8 C 2.415227 1.387036 0.000000 9 H 3.402917 2.155283 1.083486 0.000000 10 H 2.154045 1.085529 2.144728 2.484981 0.000000 11 H 1.085082 2.160698 3.399924 4.303608 2.488181 12 H 2.147806 3.388190 3.856603 4.939220 4.288250 13 H 3.386263 3.853712 3.381767 4.267251 4.939238 14 C 5.059526 4.512138 3.296179 3.325969 5.289333 15 C 6.053307 5.264552 4.010049 3.667904 5.843304 16 C 6.989691 6.252932 5.123462 4.804398 6.771819 17 C 7.086236 6.581998 5.601712 5.522897 7.184803 18 C 6.256074 5.995321 5.112585 5.300434 6.741010 19 C 5.188378 4.952976 3.992715 4.292006 5.803576 20 H 4.739987 4.793383 4.012102 4.560499 5.747810 21 H 6.647341 6.576541 5.846948 6.160185 7.344447 22 H 7.996049 7.510778 6.597306 6.498987 8.060772 23 H 7.848571 6.996575 5.868397 5.390215 7.400484 24 H 6.276962 5.322934 4.004900 3.419927 5.796313 25 C 5.170119 4.945477 3.805437 4.095744 5.893590 26 C 6.602897 6.220671 4.961453 4.982176 7.081247 27 C 7.628729 7.389800 6.214737 6.303964 8.280364 28 C 9.056516 8.716344 7.468706 7.413239 9.556056 29 H 9.755292 9.490103 8.294397 8.283534 10.342658 30 H 9.405788 9.087199 7.820035 7.778965 9.951159 31 H 9.226472 8.726752 7.427012 7.215442 9.478586 32 O 7.559554 7.507738 6.477700 6.722923 8.441513 33 H 7.102595 6.683591 5.386452 5.348697 7.529263 34 H 6.683728 6.097869 4.782439 4.588132 6.840065 35 H 4.952453 4.833416 3.843788 4.225548 5.778803 36 H 5.264833 5.273724 4.272820 4.735777 6.294109 11 12 13 14 15 11 H 0.000000 12 H 2.481398 0.000000 13 H 4.282277 2.454588 0.000000 14 C 6.107122 5.405540 3.504806 0.000000 15 C 7.073777 6.679059 4.882153 1.393667 0.000000 16 C 7.953086 7.553754 5.833621 2.425746 1.392635 17 C 7.995612 7.367202 5.726606 2.813970 2.415599 18 C 7.152486 6.231648 4.602731 2.428853 2.774616 19 C 6.159403 5.139907 3.320451 1.397141 2.394573 20 H 5.668459 4.310912 2.500911 2.153371 3.382501 21 H 7.459777 6.375277 4.925874 3.408901 3.860512 22 H 8.856027 8.255921 6.702741 3.899145 3.401674 23 H 8.792927 8.557164 6.871181 3.406147 2.151850 24 H 7.299908 7.104831 5.346451 2.110102 1.085221 25 C 6.222132 4.956376 2.639655 2.543684 3.588559 26 C 7.667180 6.470833 4.126404 3.122079 3.687803 27 C 8.650640 7.222742 4.903148 4.571212 5.151660 28 C 10.096788 8.718966 6.360292 5.503056 5.776580 29 H 10.765417 9.294130 6.999320 6.509411 6.847606 30 H 10.458962 8.996514 6.566774 5.447211 5.652792 31 H 10.280157 9.137457 6.819180 5.542714 5.589277 32 O 8.515593 6.910433 4.742416 5.261751 6.048742 33 H 8.179384 6.975717 4.577517 2.871734 3.216804 34 H 7.748059 6.877105 4.696382 3.304720 3.575999 35 H 5.948772 4.670845 2.598993 3.473719 4.519987 36 H 6.276220 4.668427 2.215250 2.707845 3.919938 16 17 18 19 20 16 C 0.000000 17 C 1.392635 0.000000 18 C 2.402628 1.392964 0.000000 19 C 2.772376 2.414331 1.392343 0.000000 20 H 3.857111 3.390599 2.141096 1.084953 0.000000 21 H 3.388835 2.151189 1.085929 2.150848 2.461385 22 H 2.157134 1.085176 2.154311 3.398759 4.285532 23 H 1.086020 2.149182 3.387863 3.858386 4.943114 24 H 2.180542 3.416148 3.858889 3.357773 4.251998 25 C 4.754033 5.104126 4.428220 3.147241 3.043424 26 C 4.757757 5.286877 4.905993 3.879186 4.056949 27 C 6.133830 6.574601 6.129079 5.149269 5.158935 28 C 6.580465 7.091945 6.869855 6.106827 6.280016 29 H 7.663711 8.138446 7.855916 7.065147 7.142297 30 H 6.249843 6.630625 6.452948 5.879869 6.106789 31 H 6.413382 7.118163 7.081467 6.345724 6.665866 32 O 7.079229 7.412059 6.784653 5.705437 5.490124 33 H 4.050369 4.520187 4.275204 3.497928 3.868406 34 H 4.757992 5.548842 5.377038 4.365555 4.695471 35 H 5.757193 6.139342 5.414378 4.077015 3.808520 36 H 4.873864 4.919364 4.013467 2.784838 2.407907 21 22 23 24 25 21 H 0.000000 22 H 2.480989 0.000000 23 H 4.287632 2.482778 0.000000 24 H 4.944625 4.323349 2.523475 0.000000 25 C 5.137977 6.150707 5.633747 3.749686 0.000000 26 C 5.687386 6.261005 5.456580 3.657193 1.516480 27 C 6.787057 7.487521 6.792594 5.098379 2.573508 28 C 7.537667 7.889279 7.058538 5.638370 3.937844 29 H 8.469195 8.925377 8.145513 6.695955 4.723935 30 H 7.046807 7.328271 6.707950 5.662797 4.238582 31 H 7.858944 7.911492 6.754989 5.266787 4.240101 32 O 7.341217 8.346975 7.820234 6.044231 2.907225 33 H 5.057614 5.418512 4.713226 3.348752 2.176612 34 H 6.277218 6.533329 5.310135 3.222638 2.103182 35 H 6.077057 7.197263 6.616165 4.545909 1.092644 36 H 4.533708 5.910103 5.847817 4.344881 1.094550 26 27 28 29 30 26 C 0.000000 27 C 1.501039 0.000000 28 C 2.559885 1.524094 0.000000 29 H 3.478078 2.154675 1.089518 0.000000 30 H 2.882459 2.153287 1.093791 1.781877 0.000000 31 H 2.761670 2.166423 1.093437 1.789998 1.758865 32 O 2.409573 1.216469 2.376139 2.505132 3.036119 33 H 1.097458 2.121618 2.685639 3.725188 2.590025 34 H 1.103869 2.129090 2.872098 3.786175 3.370199 35 H 2.140091 2.734162 4.216247 4.818317 4.731034 36 H 2.156355 2.941387 4.280675 5.014800 4.379030 31 32 33 34 35 31 H 0.000000 32 O 3.142696 0.000000 33 H 2.859190 3.167344 0.000000 34 H 2.648856 3.054515 1.739311 0.000000 35 H 4.538629 2.674487 3.064784 2.520589 0.000000 36 H 4.788585 3.108864 2.481741 3.020528 1.766722 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.094878 -0.244149 0.559139 2 8 0 0.166648 -0.362715 1.871749 3 6 0 -1.508140 -0.811366 0.199828 4 6 0 -1.852412 -1.413621 -1.009377 5 6 0 -3.137964 -1.916970 -1.228782 6 6 0 -4.106701 -1.815612 -0.241099 7 6 0 -3.775674 -1.210350 0.973879 8 6 0 -2.493301 -0.727807 1.189616 9 1 0 -2.213382 -0.294208 2.142284 10 1 0 -4.523397 -1.124792 1.756160 11 1 0 -5.103731 -2.210764 -0.405996 12 1 0 -3.372365 -2.397784 -2.173688 13 1 0 -1.116108 -1.506678 -1.799205 14 6 0 -0.106914 1.264664 0.094167 15 6 0 0.201854 2.237842 1.042794 16 6 0 0.223752 3.588774 0.705248 17 6 0 -0.062174 3.992151 -0.596660 18 6 0 -0.372363 3.028938 -1.553923 19 6 0 -0.397016 1.680552 -1.207709 20 1 0 -0.661049 0.947070 -1.962304 21 1 0 -0.604111 3.331370 -2.570815 22 1 0 -0.044716 5.043556 -0.864707 23 1 0 0.466217 4.332529 1.458560 24 1 0 0.426471 1.877641 2.041547 25 6 0 0.997053 -0.992233 -0.303320 26 6 0 2.372071 -0.628856 0.222983 27 6 0 3.515685 -1.508711 -0.190682 28 6 0 4.903361 -1.009287 0.193759 29 1 0 5.645847 -1.779473 -0.012580 30 1 0 5.142206 -0.110739 -0.382387 31 1 0 4.933461 -0.730112 1.250528 32 8 0 3.396022 -2.560892 -0.789340 33 1 0 2.633455 0.411985 -0.006675 34 1 0 2.286699 -0.653961 1.323259 35 1 0 0.839029 -2.066438 -0.180912 36 1 0 0.926681 -0.764098 -1.371515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4222118 0.2896478 0.2054579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1350.1217913752 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.35D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 7.88D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999539 -0.020672 -0.007562 -0.020922 Ang= -3.48 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) = -808.759617411 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 -0.000076562 -0.001542024 0.002668912 2 8 0.000552705 0.000072776 -0.003460806 3 6 -0.001753285 -0.001223810 0.003527362 4 6 0.001684795 0.000182165 -0.001737625 5 6 -0.001951464 0.001093490 -0.000376599 6 6 0.000920147 -0.001104715 0.001561456 7 6 0.001120779 0.000849453 -0.001903589 8 6 0.000949261 -0.000491459 0.000523497 9 1 -0.001587740 0.001066906 -0.000434612 10 1 0.000340568 0.000026711 0.000251773 11 1 0.000130762 -0.000166395 -0.000159551 12 1 0.000067531 -0.000090986 -0.000177263 13 1 0.000358106 0.000432226 0.000298951 14 6 0.000737990 0.001904737 0.000611242 15 6 -0.000486268 0.000109019 0.000039445 16 6 -0.000217068 -0.000026129 -0.000508832 17 6 -0.000392743 -0.000313392 0.000123094 18 6 0.000351654 -0.000035392 -0.000421184 19 6 -0.000577686 -0.001132991 -0.000478541 20 1 -0.000409868 -0.000414007 0.000033639 21 1 -0.000020610 0.000049390 -0.000104397 22 1 -0.000000085 -0.000193576 0.000028532 23 1 -0.000075233 -0.000113828 0.000212323 24 1 0.000930240 -0.000035374 -0.000252693 25 6 0.000320244 -0.000373754 0.000398076 26 6 -0.000543751 0.001051317 0.000466380 27 6 -0.000507988 -0.001684745 -0.000965294 28 6 -0.000183128 0.000099695 0.001018941 29 1 -0.000199663 0.000066961 0.000032011 30 1 -0.000270847 -0.000142530 -0.000208096 31 1 -0.000191526 -0.000033027 -0.000170519 32 8 0.000756461 0.001315458 -0.000083159 33 1 -0.000205289 0.000282045 -0.000007034 34 1 0.000311113 0.000095142 0.000178860 35 1 -0.000317053 -0.000340206 -0.000045632 36 1 0.000435500 0.000760849 -0.000479063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527362 RMS 0.000892280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003495616 RMS 0.000603139 Search for a local minimum. Step number 6 out of a maximum of 200 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= -7.99D-04 DEPred=-7.07D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 1.9908D+00 2.4187D+00 Trust test= 1.13D+00 RLast= 8.06D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00284 0.00353 0.00393 0.00548 Eigenvalues --- 0.00581 0.01344 0.01399 0.01961 0.02149 Eigenvalues --- 0.02167 0.02180 0.02195 0.02203 0.02205 Eigenvalues --- 0.02209 0.02228 0.02229 0.02233 0.02242 Eigenvalues --- 0.02249 0.02251 0.02264 0.02318 0.02838 Eigenvalues --- 0.03685 0.03829 0.04962 0.05240 0.05702 Eigenvalues --- 0.07016 0.07255 0.07416 0.07673 0.08420 Eigenvalues --- 0.10030 0.11831 0.13330 0.15370 0.15709 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16019 0.16106 Eigenvalues --- 0.16336 0.17718 0.18904 0.19627 0.21983 Eigenvalues --- 0.21999 0.21999 0.22040 0.22266 0.23300 Eigenvalues --- 0.23565 0.24304 0.25014 0.25442 0.25958 Eigenvalues --- 0.27347 0.28032 0.28496 0.30332 0.30857 Eigenvalues --- 0.31209 0.34086 0.34325 0.34359 0.34397 Eigenvalues --- 0.34680 0.34795 0.35021 0.35454 0.35531 Eigenvalues --- 0.35560 0.35580 0.35590 0.35604 0.35609 Eigenvalues --- 0.35643 0.36016 0.36096 0.37777 0.42457 Eigenvalues --- 0.42577 0.42812 0.42958 0.46302 0.46683 Eigenvalues --- 0.46949 0.47157 0.47306 0.47514 0.48020 Eigenvalues --- 0.48620 1.00191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.61481756D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39002 0.18063 -0.57065 Iteration 1 RMS(Cart)= 0.13085443 RMS(Int)= 0.00786264 Iteration 2 RMS(Cart)= 0.02020392 RMS(Int)= 0.00015587 Iteration 3 RMS(Cart)= 0.00029981 RMS(Int)= 0.00006803 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53913 -0.00350 0.00522 -0.01982 -0.01460 2.52453 R2 2.95677 -0.00011 0.00570 0.00154 0.00725 2.96402 R3 2.98365 0.00055 0.00678 0.00380 0.01059 2.99424 R4 2.98540 0.00112 0.00398 0.00640 0.01038 2.99578 R5 2.63440 0.00197 -0.00381 0.00538 0.00160 2.63600 R6 2.64373 -0.00037 -0.00359 0.00040 -0.00317 2.64056 R7 2.64166 -0.00081 0.00046 -0.00153 -0.00107 2.64059 R8 2.04809 -0.00019 0.00130 -0.00090 0.00040 2.04849 R9 2.62137 0.00141 -0.00108 0.00313 0.00203 2.62340 R10 2.05187 0.00012 -0.00044 0.00055 0.00011 2.05198 R11 2.64027 -0.00089 -0.00032 -0.00153 -0.00187 2.63840 R12 2.05051 0.00016 0.00001 0.00046 0.00047 2.05098 R13 2.62112 0.00159 0.00104 0.00277 0.00380 2.62492 R14 2.05135 0.00035 -0.00081 0.00137 0.00056 2.05191 R15 2.04749 -0.00027 0.00047 -0.00096 -0.00048 2.04701 R16 2.63365 -0.00002 -0.00020 0.00058 0.00039 2.63404 R17 2.64021 0.00124 -0.00194 0.00272 0.00078 2.64099 R18 2.63170 0.00050 -0.00090 0.00079 -0.00011 2.63159 R19 2.05077 -0.00026 -0.00067 -0.00010 -0.00077 2.05000 R20 2.63170 -0.00015 0.00054 -0.00019 0.00035 2.63205 R21 2.05228 0.00023 -0.00067 0.00099 0.00033 2.05261 R22 2.63232 0.00031 -0.00215 0.00138 -0.00077 2.63155 R23 2.05068 0.00014 -0.00025 0.00051 0.00026 2.05094 R24 2.63115 0.00043 0.00061 0.00102 0.00163 2.63278 R25 2.05211 0.00010 -0.00005 0.00032 0.00028 2.05238 R26 2.05026 -0.00048 -0.00095 -0.00087 -0.00181 2.04845 R27 2.86573 0.00112 -0.00393 0.00528 0.00136 2.86709 R28 2.06480 -0.00046 0.00056 -0.00117 -0.00061 2.06419 R29 2.06840 0.00044 -0.00191 0.00134 -0.00057 2.06783 R30 2.83655 -0.00003 0.00049 -0.00257 -0.00208 2.83447 R31 2.07389 -0.00007 -0.00006 0.00022 0.00016 2.07406 R32 2.08601 0.00019 0.00208 0.00065 0.00273 2.08874 R33 2.88012 0.00101 -0.00383 0.00545 0.00162 2.88174 R34 2.29879 0.00145 -0.00141 0.00238 0.00097 2.29976 R35 2.05889 0.00013 -0.00017 0.00041 0.00024 2.05913 R36 2.06697 0.00036 -0.00085 0.00156 0.00070 2.06767 R37 2.06630 -0.00012 0.00030 -0.00067 -0.00037 2.06592 A1 1.94782 -0.00053 0.02118 -0.00958 0.01170 1.95952 A2 1.95358 -0.00056 -0.00553 -0.00297 -0.00844 1.94513 A3 1.93585 0.00010 0.00415 -0.00296 0.00135 1.93720 A4 1.84618 0.00099 -0.00845 0.00898 0.00045 1.84663 A5 1.90421 -0.00030 -0.01641 0.00499 -0.01143 1.89279 A6 1.87236 0.00037 0.00355 0.00268 0.00596 1.87832 A7 2.18813 0.00036 -0.00123 0.00465 0.00313 2.19127 A8 2.03972 0.00039 -0.00408 0.00026 -0.00411 2.03562 A9 2.05509 -0.00075 0.00651 -0.00515 0.00118 2.05626 A10 2.11625 0.00038 -0.00247 0.00254 0.00011 2.11636 A11 2.09606 0.00004 0.00048 0.00059 0.00103 2.09709 A12 2.07085 -0.00041 0.00199 -0.00319 -0.00123 2.06962 A13 2.09921 0.00014 -0.00184 0.00100 -0.00087 2.09834 A14 2.08813 -0.00001 0.00110 -0.00019 0.00087 2.08900 A15 2.09580 -0.00012 0.00074 -0.00075 -0.00003 2.09576 A16 2.07757 -0.00026 0.00267 -0.00225 0.00037 2.07794 A17 2.10235 0.00012 -0.00189 0.00129 -0.00060 2.10174 A18 2.10320 0.00014 -0.00081 0.00095 0.00013 2.10334 A19 2.10019 0.00022 -0.00071 0.00107 0.00035 2.10055 A20 2.09165 -0.00023 -0.00008 -0.00141 -0.00149 2.09016 A21 2.09131 0.00002 0.00081 0.00030 0.00111 2.09242 A22 2.11792 0.00028 -0.00412 0.00273 -0.00136 2.11655 A23 2.05336 -0.00208 -0.00040 -0.01465 -0.01510 2.03826 A24 2.11162 0.00179 0.00476 0.01169 0.01641 2.12802 A25 2.05461 -0.00189 0.00049 -0.01106 -0.01058 2.04403 A26 2.16574 0.00317 -0.00264 0.01686 0.01421 2.17995 A27 2.06281 -0.00128 0.00214 -0.00577 -0.00364 2.05917 A28 2.11283 0.00080 -0.00162 0.00420 0.00255 2.11538 A29 2.02697 -0.00089 0.00693 -0.00907 -0.00218 2.02480 A30 2.14336 0.00010 -0.00529 0.00497 -0.00035 2.14301 A31 2.09941 0.00021 0.00026 0.00008 0.00034 2.09975 A32 2.09407 -0.00020 0.00040 -0.00043 -0.00004 2.09403 A33 2.08970 -0.00001 -0.00065 0.00037 -0.00030 2.08940 A34 2.08045 -0.00037 0.00032 -0.00184 -0.00152 2.07893 A35 2.10395 0.00009 0.00034 0.00018 0.00051 2.10446 A36 2.09879 0.00027 -0.00064 0.00166 0.00101 2.09980 A37 2.09754 0.00004 0.00019 0.00041 0.00060 2.09813 A38 2.09263 0.00003 -0.00028 0.00018 -0.00010 2.09253 A39 2.09298 -0.00006 0.00007 -0.00056 -0.00049 2.09250 A40 2.11332 0.00061 -0.00123 0.00292 0.00168 2.11499 A41 2.09137 0.00000 0.00286 0.00008 0.00294 2.09431 A42 2.07839 -0.00061 -0.00166 -0.00294 -0.00460 2.07379 A43 1.90051 0.00069 -0.00447 0.00246 -0.00222 1.89829 A44 1.88012 -0.00025 0.00880 -0.00630 0.00251 1.88263 A45 1.97105 -0.00000 -0.01148 0.00801 -0.00366 1.96739 A46 1.90480 -0.00031 0.01205 -0.00781 0.00423 1.90904 A47 1.92522 -0.00006 -0.00623 0.00799 0.00147 1.92669 A48 1.88068 -0.00010 0.00322 -0.00536 -0.00203 1.87865 A49 2.04284 0.00112 -0.00313 0.00888 0.00576 2.04860 A50 1.95044 -0.00008 -0.00082 0.00048 -0.00035 1.95009 A51 1.84456 -0.00051 -0.00456 -0.00414 -0.00870 1.83585 A52 1.89314 -0.00071 0.00569 -0.00606 -0.00039 1.89276 A53 1.89682 -0.00015 0.00253 -0.00084 0.00167 1.89849 A54 1.82200 0.00026 0.00053 0.00096 0.00145 1.82346 A55 2.01761 -0.00024 0.00047 -0.00122 -0.00084 2.01677 A56 2.17448 0.00011 0.00050 0.00078 0.00119 2.17567 A57 2.09109 0.00013 -0.00064 0.00039 -0.00034 2.09074 A58 1.91885 0.00020 -0.00046 0.00097 0.00051 1.91936 A59 1.91256 -0.00000 -0.00233 0.00177 -0.00057 1.91199 A60 1.93105 0.00023 0.00082 0.00035 0.00117 1.93222 A61 1.90938 -0.00015 0.00003 -0.00152 -0.00149 1.90789 A62 1.92278 -0.00013 0.00044 0.00005 0.00049 1.92327 A63 1.86850 -0.00016 0.00153 -0.00170 -0.00017 1.86833 D1 -2.58619 -0.00005 -0.20674 -0.02449 -0.23109 -2.81727 D2 0.53099 -0.00020 -0.18044 -0.03633 -0.21683 0.31416 D3 1.56839 0.00031 -0.20703 -0.02108 -0.22786 1.34054 D4 -1.59762 0.00016 -0.18073 -0.03292 -0.21360 -1.81122 D5 -0.44081 -0.00048 -0.19833 -0.03118 -0.22959 -0.67040 D6 2.67637 -0.00063 -0.17203 -0.04302 -0.21533 2.46104 D7 0.04885 -0.00017 0.01767 -0.08640 -0.06874 -0.01990 D8 -3.10175 -0.00017 0.01379 -0.08329 -0.06952 3.11192 D9 2.17375 -0.00050 0.03497 -0.09404 -0.05906 2.11470 D10 -0.97685 -0.00051 0.03109 -0.09093 -0.05983 -1.03667 D11 -2.07852 -0.00019 0.01352 -0.08268 -0.06916 -2.14768 D12 1.05406 -0.00020 0.00963 -0.07957 -0.06993 0.98413 D13 -0.80908 -0.00003 0.02064 -0.02092 -0.00022 -0.80930 D14 1.25455 -0.00016 0.03738 -0.03239 0.00501 1.25956 D15 -2.95396 -0.00045 0.04046 -0.03840 0.00197 -2.95200 D16 -2.96159 0.00077 0.00221 -0.01028 -0.00801 -2.96961 D17 -0.89797 0.00065 0.01895 -0.02175 -0.00278 -0.90075 D18 1.17671 0.00035 0.02203 -0.02776 -0.00582 1.17088 D19 1.32934 -0.00043 0.01865 -0.02465 -0.00593 1.32341 D20 -2.89022 -0.00055 0.03540 -0.03612 -0.00069 -2.89092 D21 -0.81555 -0.00085 0.03848 -0.04213 -0.00374 -0.81929 D22 3.11785 0.00004 0.03559 -0.00704 0.02869 -3.13665 D23 -0.01488 0.00021 0.03591 0.00049 0.03655 0.02167 D24 0.00086 0.00017 0.00956 0.00483 0.01435 0.01521 D25 -3.13187 0.00035 0.00988 0.01235 0.02221 -3.10966 D26 -3.13367 -0.00005 -0.03284 0.00436 -0.02846 3.12106 D27 -0.01792 -0.00018 -0.02476 -0.00578 -0.03057 -0.04849 D28 -0.01458 -0.00017 -0.00895 -0.00641 -0.01531 -0.02988 D29 3.10117 -0.00030 -0.00086 -0.01655 -0.01742 3.08375 D30 0.00901 -0.00001 -0.00527 0.00179 -0.00339 0.00562 D31 -3.12151 -0.00010 0.00377 -0.00400 -0.00018 -3.12169 D32 -3.14132 -0.00018 -0.00559 -0.00561 -0.01112 3.13074 D33 0.01135 -0.00027 0.00345 -0.01140 -0.00791 0.00344 D34 -0.00528 -0.00016 -0.00009 -0.00690 -0.00696 -0.01224 D35 -3.13500 -0.00010 0.00618 -0.00569 0.00046 -3.13454 D36 3.12519 -0.00006 -0.00917 -0.00108 -0.01018 3.11501 D37 -0.00453 -0.00000 -0.00291 0.00013 -0.00276 -0.00730 D38 -0.00824 0.00015 0.00070 0.00536 0.00602 -0.00222 D39 -3.14075 0.00024 -0.00119 0.01024 0.00900 -3.13175 D40 3.12148 0.00009 -0.00557 0.00416 -0.00141 3.12007 D41 -0.01104 0.00018 -0.00746 0.00904 0.00157 -0.00947 D42 0.01851 0.00002 0.00397 0.00142 0.00533 0.02384 D43 -3.09639 0.00021 -0.00424 0.01229 0.00804 -3.08835 D44 -3.13216 -0.00007 0.00585 -0.00347 0.00233 -3.12983 D45 0.03613 0.00012 -0.00236 0.00740 0.00503 0.04117 D46 3.13129 -0.00010 0.00401 -0.00552 -0.00153 3.12977 D47 -0.00330 -0.00039 0.01343 -0.02066 -0.00717 -0.01046 D48 -0.00183 -0.00012 0.00767 -0.00857 -0.00091 -0.00274 D49 -3.13642 -0.00040 0.01709 -0.02371 -0.00655 3.14021 D50 -3.12658 0.00006 -0.00090 0.00163 0.00075 -3.12582 D51 0.03119 -0.00002 0.00162 -0.00250 -0.00086 0.03032 D52 0.00597 0.00005 -0.00480 0.00474 -0.00006 0.00591 D53 -3.11945 -0.00003 -0.00227 0.00060 -0.00167 -3.12113 D54 -0.00227 0.00008 -0.00438 0.00535 0.00098 -0.00129 D55 3.14111 -0.00006 -0.00038 -0.00159 -0.00198 3.13913 D56 3.13184 0.00038 -0.01454 0.02147 0.00701 3.13885 D57 -0.00797 0.00025 -0.01054 0.01453 0.00405 -0.00392 D58 0.00230 0.00002 -0.00198 0.00190 -0.00006 0.00224 D59 -3.13981 -0.00009 0.00276 -0.00445 -0.00169 -3.14150 D60 -3.14107 0.00016 -0.00597 0.00882 0.00288 -3.13819 D61 -0.00000 0.00005 -0.00123 0.00247 0.00126 0.00126 D62 0.00178 -0.00009 0.00481 -0.00569 -0.00089 0.00089 D63 3.13396 -0.00000 0.00203 -0.00134 0.00068 3.13465 D64 -3.13929 0.00002 0.00007 0.00064 0.00073 -3.13856 D65 -0.00711 0.00011 -0.00271 0.00500 0.00230 -0.00481 D66 -0.00602 0.00005 -0.00138 0.00234 0.00095 -0.00507 D67 3.11952 0.00014 -0.00386 0.00647 0.00261 3.12214 D68 -3.13819 -0.00004 0.00140 -0.00202 -0.00063 -3.13882 D69 -0.01265 0.00005 -0.00108 0.00211 0.00104 -0.01161 D70 2.85124 -0.00003 -0.04664 0.00879 -0.03787 2.81337 D71 -1.23422 -0.00014 -0.04204 0.00831 -0.03375 -1.26796 D72 0.73723 -0.00016 -0.04435 0.00739 -0.03698 0.70025 D73 0.80322 0.00005 -0.06136 0.01936 -0.04201 0.76120 D74 3.00095 -0.00007 -0.05676 0.01888 -0.03789 2.96306 D75 -1.31079 -0.00008 -0.05908 0.01796 -0.04113 -1.35191 D76 -1.25980 0.00040 -0.06894 0.02590 -0.04299 -1.30280 D77 0.93793 0.00028 -0.06433 0.02543 -0.03887 0.89906 D78 2.90938 0.00027 -0.06665 0.02451 -0.04211 2.86727 D79 2.99979 0.00016 -0.01252 -0.00097 -0.01349 2.98630 D80 -0.14639 -0.00013 0.00394 -0.01121 -0.00726 -0.15364 D81 0.77394 0.00000 -0.01397 -0.00341 -0.01737 0.75657 D82 -2.37224 -0.00029 0.00249 -0.01365 -0.01114 -2.38338 D83 -1.19702 0.00014 -0.01867 -0.00103 -0.01972 -1.21674 D84 1.93999 -0.00015 -0.00221 -0.01127 -0.01348 1.92651 D85 2.99283 -0.00012 -0.00352 -0.01000 -0.01354 2.97929 D86 -1.19123 -0.00019 -0.00525 -0.01016 -0.01542 -1.20665 D87 0.86510 -0.00025 -0.00431 -0.01095 -0.01527 0.84983 D88 -0.14441 0.00015 -0.01917 -0.00029 -0.01945 -0.16387 D89 1.95471 0.00009 -0.02090 -0.00045 -0.02133 1.93338 D90 -2.27214 0.00003 -0.01996 -0.00124 -0.02119 -2.29333 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.705816 0.001800 NO RMS Displacement 0.146095 0.001200 NO Predicted change in Energy=-3.286427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109077 -0.070630 -0.050059 2 8 0 -0.257721 -0.184680 1.272661 3 6 0 1.399527 -0.034731 -0.477830 4 6 0 1.885415 0.433302 -1.698743 5 6 0 3.252205 0.418360 -1.988941 6 6 0 4.158585 -0.073885 -1.059753 7 6 0 3.685424 -0.537672 0.169208 8 6 0 2.326840 -0.503406 0.456488 9 1 0 1.936942 -0.811100 1.419137 10 1 0 4.385259 -0.916569 0.907913 11 1 0 5.221472 -0.080956 -1.279232 12 1 0 3.604360 0.806126 -2.940111 13 1 0 1.202331 0.832983 -2.439513 14 6 0 -0.744725 -1.305254 -0.813105 15 6 0 -1.321818 -2.305712 -0.032770 16 6 0 -1.917194 -3.421738 -0.615252 17 6 0 -1.948384 -3.558894 -2.000952 18 6 0 -1.374613 -2.567605 -2.793009 19 6 0 -0.777683 -1.456060 -2.202107 20 1 0 -0.321817 -0.707085 -2.839497 21 1 0 -1.386052 -2.664852 -3.874661 22 1 0 -2.411318 -4.426812 -2.459551 23 1 0 -2.358995 -4.190653 0.011961 24 1 0 -1.277125 -2.156931 1.040865 25 6 0 -0.814952 1.242228 -0.589799 26 6 0 -2.200583 1.337572 0.020795 27 6 0 -2.871370 2.679041 0.002898 28 6 0 -4.335126 2.688281 0.430466 29 1 0 -4.683519 3.714583 0.542941 30 1 0 -4.940918 2.181391 -0.326680 31 1 0 -4.467796 2.139918 1.366881 32 8 0 -2.330302 3.719038 -0.323742 33 1 0 -2.887612 0.599920 -0.413330 34 1 0 -2.077031 1.015584 1.070925 35 1 0 -0.218122 2.099324 -0.269880 36 1 0 -0.876804 1.270376 -1.681937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.335923 0.000000 3 C 1.568490 2.415196 0.000000 4 C 2.636305 3.715397 1.394909 0.000000 5 C 3.911086 4.829212 2.433345 1.397338 0.000000 6 C 4.385480 4.995617 2.820030 2.415129 1.388244 7 C 3.829418 4.109818 2.428360 2.769849 2.399851 8 C 2.525386 2.729043 1.397324 2.391087 2.772378 9 H 2.625458 2.287007 2.118973 3.357434 3.854411 10 H 4.672513 4.714442 3.407714 3.855648 3.384909 11 H 5.470441 6.045202 3.905336 3.401430 2.151979 12 H 4.786514 5.800415 3.410449 2.152850 1.085863 13 H 2.871549 4.116749 2.154069 1.084015 2.139372 14 C 1.584482 2.417288 2.514847 3.274838 4.508757 15 C 2.542958 2.708363 3.572276 4.534756 5.671761 16 C 3.849500 4.098367 4.742503 5.522239 6.584532 17 C 4.399661 4.996019 5.093931 5.543192 6.547123 18 C 3.919214 4.843083 4.412637 4.564061 5.565067 19 C 2.645328 3.736413 3.119864 3.303809 4.449594 20 H 2.869024 4.145704 2.998760 2.733803 3.842357 21 H 4.794604 5.824029 5.120103 5.003566 5.880099 22 H 5.484732 6.046741 6.143300 6.531574 7.468110 23 H 4.694738 4.696014 5.624773 6.505574 7.532077 24 H 2.628136 2.232193 3.738265 4.921017 6.027162 25 C 1.585300 2.411499 2.558726 3.029208 4.379284 26 C 2.522390 2.767514 3.884924 4.524367 5.883613 27 C 3.897917 4.079750 5.082934 5.528646 6.824682 28 C 5.069713 5.058501 6.412959 6.950798 8.280923 29 H 5.966993 5.943436 7.218226 7.677425 8.958306 30 H 5.338053 5.485300 6.718280 7.178941 8.543926 31 H 5.088485 4.810132 6.523614 7.257677 8.592074 32 O 4.401174 4.699267 5.293973 5.518964 6.695652 33 H 2.881295 3.220946 4.334340 4.945891 6.341363 34 H 2.511834 2.188886 3.948196 4.869403 6.174157 35 H 2.183784 2.756388 2.685931 3.040090 4.221847 36 H 2.247382 3.351134 2.887016 2.886318 4.227162 6 7 8 9 10 6 C 0.000000 7 C 1.396182 0.000000 8 C 2.416354 1.389048 0.000000 9 H 3.409410 2.166627 1.083230 0.000000 10 H 2.152489 1.085825 2.147458 2.503343 0.000000 11 H 1.085334 2.160095 3.401482 4.313054 2.486182 12 H 2.148798 3.388249 3.857955 4.939509 4.287747 13 H 3.386087 3.853552 3.381904 4.258150 4.939354 14 C 5.061576 4.602210 3.418967 3.523980 5.424916 15 C 6.005878 5.314060 4.098828 3.868000 5.948557 16 C 6.951316 6.350003 5.260904 5.080210 6.951030 17 C 7.094097 6.751086 5.801083 5.860303 7.453751 18 C 6.311822 6.204783 5.340497 5.638607 7.042647 19 C 5.251869 5.136720 4.196873 4.571496 6.051384 20 H 4.862349 5.013880 4.233248 4.821699 6.020260 21 H 6.736455 6.826246 6.100514 6.519432 7.696593 22 H 8.004439 7.694547 6.807830 6.857475 8.357935 23 H 7.783008 7.064276 5.979168 5.644166 7.550319 24 H 6.188588 5.292322 4.008017 3.504936 5.798168 25 C 5.166148 4.898726 3.743369 3.978052 5.826297 26 C 6.602940 6.179292 4.906790 4.867368 7.017225 27 C 7.624179 7.305234 6.111881 6.107920 8.148995 28 C 9.055024 8.648945 7.387106 7.249964 9.448175 29 H 9.752125 9.394709 8.181934 8.067220 10.189382 30 H 9.403437 9.058310 7.787284 7.701159 9.904501 31 H 9.230598 8.664808 7.347316 7.052086 9.377064 32 O 7.552062 7.385902 6.334569 6.462906 8.252550 33 H 7.107797 6.696139 5.400410 5.350256 7.545865 34 H 6.679045 6.035858 4.698823 4.423800 6.746923 35 H 4.949981 4.731196 3.711960 3.995954 5.627959 36 H 5.248742 5.244969 4.240577 4.676149 6.259341 11 12 13 14 15 11 H 0.000000 12 H 2.482033 0.000000 13 H 4.281942 2.453785 0.000000 14 C 6.108329 5.281725 3.317873 0.000000 15 C 7.022667 6.511790 4.692031 1.393872 0.000000 16 C 7.909630 7.332623 5.582294 2.427619 1.392577 17 C 8.001485 7.125194 5.422907 2.817565 2.415945 18 C 7.209944 6.016135 4.281309 2.431113 2.773138 19 C 6.223542 4.986425 3.035874 1.397553 2.392492 20 H 5.792627 4.208895 2.203367 2.154744 3.381321 21 H 7.554611 6.150227 4.581946 3.410708 3.859176 22 H 8.862229 7.987676 6.381560 3.902876 3.402255 23 H 8.718961 8.321306 6.627947 3.407658 2.151915 24 H 7.205850 6.961089 5.215392 2.108556 1.084815 25 C 6.218083 5.024388 2.767373 2.558214 3.626993 26 C 7.667411 6.538101 4.229368 3.130406 3.748149 27 C 8.646128 7.355555 5.095914 4.589454 5.220168 28 C 10.095559 8.828292 6.507100 5.512329 5.851032 29 H 10.762680 9.448794 7.200131 6.523168 6.919280 30 H 10.454652 9.041192 6.634891 5.477348 5.772206 31 H 10.286696 9.246020 6.953205 5.521124 5.623151 32 O 8.507774 7.109899 5.028449 5.291223 6.115499 33 H 8.183559 6.969422 4.570271 2.895078 3.322535 34 H 7.745565 6.957764 4.807362 3.272750 3.580433 35 H 5.946562 4.838788 2.885934 3.487629 4.547385 36 H 6.259173 4.677538 2.255668 2.721430 3.963104 16 17 18 19 20 16 C 0.000000 17 C 1.392821 0.000000 18 C 2.401367 1.392559 0.000000 19 C 2.771369 2.415143 1.393207 0.000000 20 H 3.855105 3.388464 2.138241 1.083994 0.000000 21 H 3.388028 2.150886 1.086075 2.151448 2.457033 22 H 2.157724 1.085312 2.154670 3.400061 4.283310 23 H 1.086193 2.149312 3.386908 3.857544 4.941270 24 H 2.179942 3.415954 3.857038 3.355224 4.251102 25 C 4.792511 5.130964 4.436461 3.143514 3.017308 26 C 4.809978 5.303437 4.883660 3.843217 3.986434 27 C 6.205809 6.616582 6.130634 5.132702 5.103458 28 C 6.653739 7.115865 6.839574 6.063118 6.190947 29 H 7.740868 8.176541 7.844954 7.037499 7.072233 30 H 6.373479 6.686503 6.430729 5.837876 5.999470 31 H 6.431675 7.082810 7.002374 6.267828 6.556538 32 O 7.158653 7.478449 6.821474 5.720185 5.472989 33 H 4.142006 4.549553 4.240903 3.446531 3.765349 34 H 4.749586 5.511699 5.316260 4.302332 4.619498 35 H 5.786903 6.164889 5.429906 4.085017 3.806523 36 H 4.923023 4.957005 4.026462 2.777382 2.357606 21 22 23 24 25 21 H 0.000000 22 H 2.481574 0.000000 23 H 4.287250 2.483320 0.000000 24 H 4.942898 4.323386 2.522918 0.000000 25 C 5.136316 6.179189 5.679998 3.798282 0.000000 26 C 5.644239 6.278905 5.530502 3.755644 1.517198 27 C 6.767483 7.534484 6.888781 5.196693 2.577708 28 C 7.475773 7.916930 7.169378 5.761947 3.940005 29 H 8.431232 8.969959 8.257004 6.806330 4.728790 30 H 6.979349 7.390288 6.883600 5.840770 4.239676 31 H 7.749627 7.873540 6.808744 5.361864 4.240013 32 O 7.365778 8.421587 7.916864 6.123589 2.915761 33 H 4.989412 5.448111 4.838378 3.508358 2.177067 34 H 6.203376 6.495820 5.320321 3.271942 2.098145 35 H 6.087354 7.224626 6.650307 4.577689 1.092322 36 H 4.533584 5.951249 5.906693 4.395490 1.094250 26 27 28 29 30 26 C 0.000000 27 C 1.499938 0.000000 28 C 2.559007 1.524953 0.000000 29 H 3.476750 2.155894 1.089644 0.000000 30 H 2.888288 2.153905 1.094163 1.781340 0.000000 31 H 2.756077 2.167874 1.093240 1.790246 1.758896 32 O 2.409754 1.216981 2.377102 2.507746 3.029800 33 H 1.097544 2.120437 2.677413 3.720330 2.593188 34 H 1.105311 2.130433 2.882203 3.789082 3.393266 35 H 2.143574 2.729506 4.217473 4.817625 4.723850 36 H 2.157824 2.966699 4.293332 5.041360 4.379919 31 32 33 34 35 31 H 0.000000 32 O 3.149715 0.000000 33 H 2.835088 3.169782 0.000000 34 H 2.658473 3.052524 1.741502 0.000000 35 H 4.554158 2.662269 3.065121 2.535308 0.000000 36 H 4.790263 3.154885 2.470268 3.013919 1.764914 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.089560 -0.251721 0.548042 2 8 0 0.185728 -0.385409 1.848440 3 6 0 -1.503906 -0.820129 0.178311 4 6 0 -1.930411 -1.162092 -1.105014 5 6 0 -3.216966 -1.657125 -1.333651 6 6 0 -4.104019 -1.812380 -0.277123 7 6 0 -3.686244 -1.481293 1.013292 8 6 0 -2.399878 -1.006049 1.234334 9 1 0 -2.033102 -0.787532 2.229881 10 1 0 -4.367705 -1.606967 1.849255 11 1 0 -5.101836 -2.202733 -0.450140 12 1 0 -3.516128 -1.932827 -2.340423 13 1 0 -1.256191 -1.061265 -1.947836 14 6 0 -0.109817 1.271952 0.113767 15 6 0 0.126366 2.219268 1.108598 16 6 0 0.141972 3.581262 0.818768 17 6 0 -0.078672 4.025472 -0.482748 18 6 0 -0.317124 3.090242 -1.486593 19 6 0 -0.334735 1.729651 -1.187416 20 1 0 -0.540641 1.022386 -1.982665 21 1 0 -0.497170 3.422937 -2.504659 22 1 0 -0.067397 5.085899 -0.713552 23 1 0 0.325780 4.302452 1.609916 24 1 0 0.295563 1.829087 2.106573 25 6 0 0.995808 -0.989726 -0.341058 26 6 0 2.376327 -0.629310 0.174846 27 6 0 3.514473 -1.524121 -0.217266 28 6 0 4.906013 -1.014185 0.141989 29 1 0 5.644976 -1.796147 -0.030617 30 1 0 5.148188 -0.144565 -0.476318 31 1 0 4.940290 -0.685942 1.184225 32 8 0 3.390347 -2.592764 -0.786158 33 1 0 2.646002 0.405014 -0.074260 34 1 0 2.283937 -0.633146 1.276282 35 1 0 0.839308 -2.065713 -0.236526 36 1 0 0.909765 -0.743854 -1.403850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4170614 0.2895290 0.2054902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.9802333842 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.36D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.54D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019486 -0.001254 -0.001184 Ang= -2.24 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) = -808.759714708 A.U. after 16 cycles NFock= 16 Conv=0.29D-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 -0.000566514 -0.001505483 -0.001885346 2 8 0.000827909 0.000984844 0.000263741 3 6 -0.001911419 -0.001130501 0.003907560 4 6 0.002379834 0.000920738 -0.001703317 5 6 -0.002915999 0.001264867 -0.000454312 6 6 0.000999280 -0.000892555 0.002241951 7 6 0.001142627 0.000941046 -0.001759750 8 6 0.001288621 0.000229643 -0.000115359 9 1 -0.001371804 -0.000457544 -0.000440809 10 1 0.000180749 0.000152207 0.000254934 11 1 -0.000015267 -0.000341823 -0.000156097 12 1 -0.000003463 -0.000257166 -0.000162244 13 1 0.000639308 0.000252439 0.000199753 14 6 0.000984289 0.002086530 0.000802997 15 6 -0.000406476 -0.000674356 -0.000047247 16 6 0.000087129 -0.000136667 -0.000493254 17 6 -0.000302841 -0.000237764 0.000265086 18 6 0.000318347 0.000215979 -0.000300682 19 6 -0.000886052 -0.001122396 -0.000439199 20 1 -0.000797019 -0.000620650 -0.000128489 21 1 -0.000014493 0.000137532 -0.000014608 22 1 -0.000043606 -0.000043036 0.000023013 23 1 -0.000012465 -0.000000473 0.000189524 24 1 0.000189214 0.000305622 -0.000187307 25 6 0.000449467 -0.001239375 -0.000225364 26 6 0.000131185 0.000075258 0.001041154 27 6 -0.000694551 -0.000769071 -0.001861698 28 6 -0.000032652 0.000089564 0.001001339 29 1 -0.000110795 0.000025216 0.000026609 30 1 -0.000048371 -0.000044307 -0.000160980 31 1 -0.000184311 -0.000039904 -0.000082949 32 8 0.000483804 0.000591872 0.000480244 33 1 -0.000144142 0.000257667 0.000133569 34 1 -0.000123464 0.000574417 0.000083117 35 1 -0.000145203 -0.000540821 0.000293960 36 1 0.000629140 0.000948453 -0.000589538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907560 RMS 0.000899801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477042 RMS 0.000618276 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.73D-05 DEPred=-3.29D-04 R= 2.96D-01 Trust test= 2.96D-01 RLast= 5.90D-01 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00341 0.00352 0.00441 0.00546 Eigenvalues --- 0.00580 0.01358 0.01419 0.01951 0.02159 Eigenvalues --- 0.02167 0.02181 0.02197 0.02202 0.02206 Eigenvalues --- 0.02209 0.02228 0.02229 0.02237 0.02241 Eigenvalues --- 0.02247 0.02250 0.02261 0.02404 0.02819 Eigenvalues --- 0.03661 0.03792 0.04954 0.05301 0.05886 Eigenvalues --- 0.07046 0.07242 0.07419 0.07663 0.08445 Eigenvalues --- 0.10067 0.11807 0.12816 0.14039 0.15366 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16065 Eigenvalues --- 0.16327 0.17677 0.18213 0.19885 0.21977 Eigenvalues --- 0.21989 0.21998 0.22003 0.22277 0.22997 Eigenvalues --- 0.23422 0.23575 0.25007 0.25072 0.25934 Eigenvalues --- 0.27500 0.27953 0.28434 0.30311 0.30850 Eigenvalues --- 0.31105 0.34098 0.34318 0.34360 0.34396 Eigenvalues --- 0.34682 0.34795 0.35019 0.35434 0.35534 Eigenvalues --- 0.35558 0.35580 0.35587 0.35592 0.35608 Eigenvalues --- 0.35633 0.36036 0.36124 0.37802 0.42464 Eigenvalues --- 0.42508 0.42794 0.42954 0.45892 0.46505 Eigenvalues --- 0.46916 0.47136 0.47304 0.47491 0.47765 Eigenvalues --- 0.48182 1.00035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.48824918D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80435 -0.47824 -0.19961 0.87350 Iteration 1 RMS(Cart)= 0.14437238 RMS(Int)= 0.03177494 Iteration 2 RMS(Cart)= 0.11129377 RMS(Int)= 0.00485264 Iteration 3 RMS(Cart)= 0.00813541 RMS(Int)= 0.00009714 Iteration 4 RMS(Cart)= 0.00003563 RMS(Int)= 0.00009488 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52453 0.00008 -0.00465 0.01586 0.01122 2.53575 R2 2.96402 -0.00008 -0.01088 0.00042 -0.01045 2.95356 R3 2.99424 0.00058 -0.01322 0.00183 -0.01139 2.98284 R4 2.99578 -0.00020 -0.00862 -0.00267 -0.01128 2.98450 R5 2.63600 0.00207 0.00579 -0.00173 0.00404 2.64003 R6 2.64056 -0.00005 0.00651 -0.00255 0.00394 2.64450 R7 2.64059 -0.00166 -0.00060 -0.00148 -0.00208 2.63850 R8 2.04849 -0.00045 -0.00216 0.00051 -0.00166 2.04684 R9 2.62340 0.00166 0.00132 0.00030 0.00163 2.62503 R10 2.05198 0.00005 0.00067 -0.00043 0.00024 2.05223 R11 2.63840 -0.00135 0.00086 -0.00146 -0.00059 2.63781 R12 2.05098 0.00002 -0.00014 -0.00012 -0.00026 2.05072 R13 2.62492 0.00106 -0.00250 0.00111 -0.00139 2.62353 R14 2.05191 0.00024 0.00118 -0.00070 0.00047 2.05239 R15 2.04701 0.00023 -0.00064 0.00114 0.00049 2.04750 R16 2.63404 0.00048 0.00026 -0.00010 0.00016 2.63420 R17 2.64099 0.00121 0.00296 -0.00024 0.00272 2.64372 R18 2.63159 0.00017 0.00148 -0.00037 0.00111 2.63270 R19 2.05000 -0.00014 0.00122 -0.00080 0.00042 2.05042 R20 2.63205 -0.00040 -0.00100 -0.00024 -0.00124 2.63081 R21 2.05261 0.00011 0.00099 -0.00067 0.00033 2.05293 R22 2.63155 0.00014 0.00362 -0.00174 0.00187 2.63343 R23 2.05094 0.00004 0.00034 -0.00027 0.00006 2.05101 R24 2.63278 0.00001 -0.00140 -0.00004 -0.00144 2.63134 R25 2.05238 0.00000 0.00000 -0.00013 -0.00013 2.05225 R26 2.04845 -0.00069 0.00190 -0.00160 0.00030 2.04875 R27 2.86709 0.00098 0.00610 -0.00319 0.00291 2.87000 R28 2.06419 -0.00042 -0.00075 -0.00008 -0.00083 2.06336 R29 2.06783 0.00058 0.00316 -0.00031 0.00285 2.07068 R30 2.83447 0.00014 -0.00031 0.00277 0.00246 2.83694 R31 2.07406 -0.00014 0.00004 -0.00036 -0.00032 2.07374 R32 2.08874 -0.00010 -0.00401 0.00036 -0.00364 2.08509 R33 2.88174 0.00058 0.00578 -0.00402 0.00177 2.88351 R34 2.29976 0.00059 0.00205 -0.00169 0.00036 2.30012 R35 2.05913 0.00006 0.00021 -0.00016 0.00006 2.05918 R36 2.06767 0.00016 0.00122 -0.00084 0.00038 2.06805 R37 2.06592 -0.00003 -0.00040 0.00037 -0.00002 2.06590 A1 1.95952 -0.00113 -0.03704 0.00583 -0.03138 1.92813 A2 1.94513 -0.00050 0.01100 -0.00388 0.00718 1.95231 A3 1.93720 0.00040 -0.00695 -0.00033 -0.00764 1.92956 A4 1.84663 0.00242 0.01379 0.00707 0.02091 1.86754 A5 1.89279 -0.00106 0.02863 -0.01567 0.01276 1.90555 A6 1.87832 -0.00002 -0.00689 0.00703 0.00043 1.87875 A7 2.19127 0.00054 0.00098 -0.00339 -0.00214 2.18913 A8 2.03562 0.00043 0.00778 -0.00048 0.00758 2.04319 A9 2.05626 -0.00097 -0.01076 0.00387 -0.00667 2.04959 A10 2.11636 0.00034 0.00394 -0.00161 0.00231 2.11867 A11 2.09709 0.00025 -0.00100 0.00101 0.00003 2.09712 A12 2.06962 -0.00060 -0.00292 0.00056 -0.00234 2.06728 A13 2.09834 0.00027 0.00318 -0.00096 0.00227 2.10061 A14 2.08900 -0.00012 -0.00198 0.00048 -0.00146 2.08754 A15 2.09576 -0.00015 -0.00118 0.00042 -0.00073 2.09503 A16 2.07794 -0.00022 -0.00437 0.00175 -0.00256 2.07538 A17 2.10174 0.00010 0.00317 -0.00140 0.00179 2.10354 A18 2.10334 0.00012 0.00126 -0.00039 0.00089 2.10423 A19 2.10055 0.00010 0.00105 -0.00066 0.00039 2.10094 A20 2.09016 -0.00006 0.00047 0.00055 0.00101 2.09117 A21 2.09242 -0.00005 -0.00154 0.00018 -0.00137 2.09106 A22 2.11655 0.00047 0.00694 -0.00247 0.00448 2.12103 A23 2.03826 -0.00157 0.00402 0.00086 0.00491 2.04317 A24 2.12802 0.00110 -0.01133 0.00202 -0.00928 2.11874 A25 2.04403 -0.00195 0.00167 0.00130 0.00297 2.04699 A26 2.17995 0.00348 0.00106 -0.00124 -0.00019 2.17976 A27 2.05917 -0.00153 -0.00271 -0.00016 -0.00286 2.05631 A28 2.11538 0.00087 0.00208 -0.00053 0.00158 2.11696 A29 2.02480 -0.00083 -0.01064 0.00647 -0.00415 2.02065 A30 2.14301 -0.00004 0.00851 -0.00596 0.00256 2.14557 A31 2.09975 0.00016 -0.00050 0.00063 0.00014 2.09989 A32 2.09403 -0.00023 -0.00064 -0.00062 -0.00126 2.09277 A33 2.08940 0.00008 0.00113 -0.00001 0.00112 2.09053 A34 2.07893 -0.00032 -0.00019 -0.00024 -0.00042 2.07850 A35 2.10446 0.00011 -0.00066 0.00059 -0.00007 2.10439 A36 2.09980 0.00021 0.00082 -0.00033 0.00049 2.10029 A37 2.09813 0.00016 -0.00043 0.00018 -0.00025 2.09789 A38 2.09253 0.00004 0.00048 0.00006 0.00054 2.09307 A39 2.09250 -0.00020 -0.00003 -0.00024 -0.00027 2.09222 A40 2.11499 0.00065 0.00165 0.00015 0.00181 2.11681 A41 2.09431 0.00033 -0.00523 0.00319 -0.00205 2.09226 A42 2.07379 -0.00098 0.00363 -0.00332 0.00030 2.07409 A43 1.89829 0.00076 0.00798 0.00042 0.00868 1.90697 A44 1.88263 -0.00046 -0.01452 0.00411 -0.01041 1.87222 A45 1.96739 -0.00001 0.01912 -0.00783 0.01151 1.97890 A46 1.90904 -0.00033 -0.02028 0.00768 -0.01257 1.89647 A47 1.92669 0.00006 0.00952 -0.00440 0.00550 1.93220 A48 1.87865 -0.00005 -0.00490 0.00070 -0.00435 1.87430 A49 2.04860 0.00052 0.00366 -0.00572 -0.00206 2.04654 A50 1.95009 0.00007 0.00141 -0.00026 0.00115 1.95124 A51 1.83585 0.00009 0.00941 0.00167 0.01108 1.84694 A52 1.89276 -0.00047 -0.00905 0.00443 -0.00462 1.88814 A53 1.89849 -0.00039 -0.00439 -0.00078 -0.00512 1.89337 A54 1.82346 0.00015 -0.00128 0.00124 0.00001 1.82346 A55 2.01677 -0.00014 -0.00057 0.00017 -0.00022 2.01655 A56 2.17567 0.00003 -0.00112 0.00000 -0.00094 2.17473 A57 2.09074 0.00011 0.00116 -0.00020 0.00113 2.09187 A58 1.91936 0.00013 0.00062 0.00003 0.00066 1.92002 A59 1.91199 -0.00018 0.00388 -0.00262 0.00126 1.91325 A60 1.93222 0.00027 -0.00156 0.00103 -0.00053 1.93169 A61 1.90789 -0.00004 0.00029 0.00026 0.00056 1.90845 A62 1.92327 -0.00010 -0.00082 0.00016 -0.00065 1.92261 A63 1.86833 -0.00008 -0.00244 0.00112 -0.00132 1.86701 D1 -2.81727 0.00117 0.38602 0.01349 0.39919 -2.41809 D2 0.31416 0.00071 0.33982 0.01372 0.35351 0.66767 D3 1.34054 0.00086 0.38551 0.01020 0.39544 1.73598 D4 -1.81122 0.00040 0.33932 0.01043 0.34977 -1.46145 D5 -0.67040 0.00017 0.37175 0.00589 0.37781 -0.29259 D6 2.46104 -0.00029 0.32555 0.00613 0.33213 2.79317 D7 -0.01990 -0.00020 -0.01251 -0.02064 -0.03317 -0.05307 D8 3.11192 -0.00040 -0.00648 -0.03372 -0.04022 3.07170 D9 2.11470 -0.00032 -0.04263 -0.01123 -0.05390 2.06080 D10 -1.03667 -0.00052 -0.03659 -0.02431 -0.06094 -1.09762 D11 -2.14768 -0.00037 -0.00601 -0.02248 -0.02842 -2.17610 D12 0.98413 -0.00057 0.00003 -0.03556 -0.03547 0.94866 D13 -0.80930 -0.00030 -0.03851 -0.01104 -0.04964 -0.85894 D14 1.25956 -0.00053 -0.06630 0.00065 -0.06569 1.19387 D15 -2.95200 -0.00091 -0.07076 -0.00046 -0.07110 -3.02310 D16 -2.96961 0.00159 -0.00649 -0.00742 -0.01397 -2.98358 D17 -0.90075 0.00136 -0.03428 0.00427 -0.03002 -0.93077 D18 1.17088 0.00098 -0.03874 0.00316 -0.03543 1.13545 D19 1.32341 -0.00069 -0.03366 -0.01145 -0.04521 1.27820 D20 -2.89092 -0.00092 -0.06145 0.00025 -0.06126 -2.95218 D21 -0.81929 -0.00130 -0.06591 -0.00086 -0.06667 -0.88596 D22 -3.13665 -0.00039 -0.06415 0.01005 -0.05424 3.09230 D23 0.02167 -0.00019 -0.06643 0.01272 -0.05388 -0.03221 D24 0.01521 0.00007 -0.01838 0.00983 -0.00849 0.00673 D25 -3.10966 0.00027 -0.02066 0.01251 -0.00813 -3.11779 D26 3.12106 0.00043 0.05981 -0.00554 0.05422 -3.10791 D27 -0.04849 0.00062 0.04747 0.01102 0.05869 0.01020 D28 -0.02988 0.00002 0.01776 -0.00537 0.01231 -0.01757 D29 3.08375 0.00021 0.00543 0.01120 0.01678 3.10053 D30 0.00562 -0.00004 0.00910 -0.00720 0.00174 0.00735 D31 -3.12169 -0.00017 -0.00624 -0.00239 -0.00874 -3.13042 D32 3.13074 -0.00023 0.01135 -0.00983 0.00141 3.13215 D33 0.00344 -0.00036 -0.00399 -0.00503 -0.00907 -0.00563 D34 -0.01224 -0.00009 0.00162 -0.00011 0.00143 -0.01080 D35 -3.13454 -0.00018 -0.01014 0.00146 -0.00863 3.14001 D36 3.11501 0.00004 0.01702 -0.00494 0.01195 3.12696 D37 -0.00730 -0.00004 0.00526 -0.00337 0.00188 -0.00542 D38 -0.00222 0.00018 -0.00223 0.00449 0.00236 0.00014 D39 -3.13175 0.00008 -0.00006 -0.00245 -0.00237 -3.13413 D40 3.12007 0.00027 0.00953 0.00291 0.01244 3.13251 D41 -0.00947 0.00016 0.01170 -0.00403 0.00771 -0.00176 D42 0.02384 -0.00013 -0.00774 -0.00176 -0.00942 0.01442 D43 -3.08835 -0.00029 0.00466 -0.01917 -0.01432 -3.10266 D44 -3.12983 -0.00003 -0.00989 0.00519 -0.00467 -3.13449 D45 0.04117 -0.00019 0.00250 -0.01221 -0.00957 0.03160 D46 3.12977 -0.00005 -0.00621 0.00171 -0.00453 3.12524 D47 -0.01046 -0.00010 -0.01994 0.01364 -0.00638 -0.01685 D48 -0.00274 0.00010 -0.01187 0.01386 0.00200 -0.00074 D49 3.14021 0.00006 -0.02560 0.02580 0.00014 3.14035 D50 -3.12582 0.00014 0.00143 0.00394 0.00531 -3.12052 D51 0.03032 -0.00007 -0.00228 0.00187 -0.00046 0.02986 D52 0.00591 -0.00007 0.00750 -0.00924 -0.00175 0.00417 D53 -3.12113 -0.00028 0.00379 -0.01131 -0.00751 -3.12864 D54 -0.00129 -0.00008 0.00669 -0.00854 -0.00186 -0.00315 D55 3.13913 -0.00003 0.00110 -0.00089 0.00021 3.13934 D56 3.13885 -0.00004 0.02149 -0.02129 0.00013 3.13897 D57 -0.00392 0.00002 0.01591 -0.01364 0.00220 -0.00172 D58 0.00224 0.00003 0.00318 -0.00179 0.00139 0.00363 D59 -3.14150 0.00006 -0.00395 0.00557 0.00163 -3.13987 D60 -3.13819 -0.00002 0.00876 -0.00941 -0.00068 -3.13887 D61 0.00126 0.00001 0.00163 -0.00205 -0.00044 0.00082 D62 0.00089 0.00000 -0.00749 0.00634 -0.00114 -0.00025 D63 3.13465 0.00010 -0.00330 0.00569 0.00239 3.13704 D64 -3.13856 -0.00003 -0.00037 -0.00100 -0.00138 -3.13994 D65 -0.00481 0.00007 0.00382 -0.00165 0.00215 -0.00265 D66 -0.00507 0.00002 0.00209 -0.00075 0.00135 -0.00372 D67 3.12214 0.00023 0.00571 0.00135 0.00704 3.12918 D68 -3.13882 -0.00009 -0.00210 -0.00010 -0.00219 -3.14101 D69 -0.01161 0.00012 0.00152 0.00200 0.00350 -0.00811 D70 2.81337 -0.00012 0.08384 -0.01070 0.07312 2.88649 D71 -1.26796 -0.00027 0.07546 -0.00963 0.06585 -1.20212 D72 0.70025 -0.00001 0.07986 -0.00738 0.07250 0.77275 D73 0.76120 0.00019 0.10804 -0.02025 0.08780 0.84900 D74 2.96306 0.00004 0.09966 -0.01917 0.08052 3.04357 D75 -1.35191 0.00029 0.10406 -0.01692 0.08717 -1.26474 D76 -1.30280 0.00042 0.12071 -0.02317 0.09749 -1.20530 D77 0.89906 0.00027 0.11233 -0.02209 0.09021 0.98927 D78 2.86727 0.00052 0.11673 -0.01984 0.09687 2.96415 D79 2.98630 0.00018 0.02286 -0.01413 0.00873 2.99503 D80 -0.15364 -0.00028 -0.00503 0.00375 -0.00131 -0.15496 D81 0.75657 0.00008 0.02611 -0.01311 0.01300 0.76957 D82 -2.38338 -0.00039 -0.00179 0.00477 0.00295 -2.38042 D83 -1.21674 0.00035 0.03429 -0.01644 0.01790 -1.19884 D84 1.92651 -0.00012 0.00639 0.00145 0.00785 1.93436 D85 2.97929 -0.00019 0.00873 0.00172 0.01047 2.98976 D86 -1.20665 -0.00028 0.01193 0.00042 0.01236 -1.19429 D87 0.84983 -0.00033 0.01038 0.00080 0.01120 0.86103 D88 -0.16387 0.00025 0.03525 -0.01523 0.02000 -0.14387 D89 1.93338 0.00016 0.03844 -0.01653 0.02189 1.95527 D90 -2.29333 0.00011 0.03689 -0.01614 0.02073 -2.27260 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 1.143374 0.001800 NO RMS Displacement 0.244092 0.001200 NO Predicted change in Energy=-5.432420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079826 -0.046756 -0.067695 2 8 0 -0.183803 -0.105966 1.268819 3 6 0 1.422359 -0.024668 -0.498731 4 6 0 1.963572 0.775350 -1.508085 5 6 0 3.332002 0.769854 -1.785298 6 6 0 4.191686 -0.046393 -1.061213 7 6 0 3.666227 -0.848137 -0.046544 8 6 0 2.306149 -0.827403 0.231254 9 1 0 1.885853 -1.415763 1.038186 10 1 0 4.326058 -1.486728 0.533445 11 1 0 5.255516 -0.053912 -1.275363 12 1 0 3.723137 1.411173 -2.569583 13 1 0 1.322775 1.430288 -2.085687 14 6 0 -0.741646 -1.298828 -0.764705 15 6 0 -1.263624 -2.290186 0.064671 16 6 0 -1.883468 -3.421498 -0.461473 17 6 0 -1.997817 -3.583311 -1.839467 18 6 0 -1.480441 -2.601406 -2.682179 19 6 0 -0.858965 -1.475896 -2.147480 20 1 0 -0.453973 -0.731410 -2.823581 21 1 0 -1.558421 -2.715885 -3.759314 22 1 0 -2.481311 -4.462227 -2.253855 23 1 0 -2.280582 -4.181271 0.205786 24 1 0 -1.153533 -2.119823 1.130581 25 6 0 -0.798040 1.245534 -0.623063 26 6 0 -2.189974 1.341997 -0.023247 27 6 0 -2.905387 2.655347 -0.153717 28 6 0 -4.368123 2.653699 0.280716 29 1 0 -4.753763 3.672740 0.295726 30 1 0 -4.958355 2.052971 -0.418128 31 1 0 -4.477372 2.194984 1.267018 32 8 0 -2.396217 3.682079 -0.563684 33 1 0 -2.852006 0.552444 -0.400807 34 1 0 -2.071731 1.113163 1.049650 35 1 0 -0.214896 2.107633 -0.293005 36 1 0 -0.844361 1.281011 -1.717265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.341860 0.000000 3 C 1.562959 2.389686 0.000000 4 C 2.631740 3.619273 1.397045 0.000000 5 C 3.906095 4.738731 2.435827 1.396236 0.000000 6 C 4.385531 4.957569 2.825956 2.416494 1.389106 7 C 3.830871 4.135665 2.432595 2.769629 2.398514 8 C 2.528173 2.792288 1.399409 2.389869 2.769492 9 H 2.638380 2.460129 2.124167 3.360136 3.852315 10 H 4.674045 4.773481 3.410934 3.855668 3.384801 11 H 5.470319 6.005145 3.911151 3.402753 2.153725 12 H 4.779908 5.683240 3.412279 2.151073 1.085993 13 H 2.867270 3.985293 2.155282 1.083139 2.136211 14 C 1.578452 2.422669 2.525300 3.488987 4.681416 15 C 2.540054 2.717867 3.558721 4.720791 5.822886 16 C 3.846696 4.107983 4.740078 5.788665 6.820635 17 C 4.396031 5.004400 5.114599 5.899182 6.881857 18 C 3.914522 4.849626 4.453456 4.964091 5.943853 19 C 2.641024 3.742146 3.166840 3.666558 4.768519 20 H 2.864200 4.148724 3.070022 3.137735 4.203026 21 H 4.789420 5.829526 5.172920 5.446209 6.321657 22 H 5.481132 6.055145 6.165309 6.909803 7.835102 23 H 4.691731 4.704746 5.611191 6.746724 7.744621 24 H 2.624180 2.239443 3.698587 5.006089 6.080510 25 C 1.579328 2.404799 2.561063 2.937829 4.316747 26 C 2.526526 2.791192 3.891376 4.447221 5.824464 27 C 3.910569 4.129828 5.102049 5.392167 6.717303 28 C 5.079699 5.108878 6.427353 6.842395 8.192021 29 H 5.984348 6.009166 7.241994 7.534667 8.839514 30 H 5.322753 5.504830 6.710931 7.122738 8.499738 31 H 5.113244 4.871254 6.546110 7.155580 8.504937 32 O 4.417679 4.754170 5.322191 5.324353 6.541092 33 H 2.855694 3.215659 4.314261 4.946266 6.340823 34 H 2.561554 2.258005 3.987582 4.789551 6.111884 35 H 2.170346 2.709296 2.696226 2.827918 4.073950 36 H 2.251346 3.358086 2.885766 2.860759 4.208078 6 7 8 9 10 6 C 0.000000 7 C 1.395870 0.000000 8 C 2.415718 1.388313 0.000000 9 H 3.405806 2.160687 1.083492 0.000000 10 H 2.153034 1.086076 2.146173 2.492870 0.000000 11 H 1.085197 2.160239 3.401022 4.308338 2.487698 12 H 2.149237 3.387248 3.855356 4.937933 4.288372 13 H 3.385378 3.852414 3.381184 4.263290 4.938476 14 C 5.098457 4.488677 3.240868 3.188705 5.234703 15 C 6.005216 5.137636 3.861445 3.410506 5.666554 16 C 6.975565 6.131351 4.976152 4.525454 6.579621 17 C 7.171151 6.540424 5.514258 5.297363 7.072324 18 C 6.428735 6.042244 5.096414 5.155463 6.730392 19 C 5.360273 5.028457 4.012090 4.205487 5.837118 20 H 5.015708 4.970071 4.118192 4.566877 5.889722 21 H 6.889823 6.676083 5.867359 6.047260 7.386860 22 H 8.090171 7.464991 6.504420 6.260240 7.934917 23 H 7.784135 6.821876 5.682181 5.069528 7.142522 24 H 6.137950 5.121805 3.801123 3.121234 5.548269 25 C 5.172853 4.964425 3.829219 4.128623 5.921076 26 C 6.612909 6.252385 4.998618 5.034306 7.125325 27 C 7.647966 7.447952 6.279957 6.399261 8.361983 28 C 9.075329 8.770447 7.527711 7.499766 9.633057 29 H 9.782346 9.563039 8.372444 8.398132 10.446041 30 H 9.409789 9.107026 7.841637 7.810003 9.981747 31 H 9.251864 8.792283 7.498252 7.319869 9.570450 32 O 7.586139 7.585745 6.563506 6.847635 8.550394 33 H 7.099883 6.676413 5.376806 5.328400 7.520349 34 H 6.710492 6.162184 4.858128 4.696602 6.925143 35 H 4.964668 4.884714 3.904479 4.312718 5.850018 36 H 5.249207 5.260227 4.262376 4.724317 6.281664 11 12 13 14 15 11 H 0.000000 12 H 2.483882 0.000000 13 H 4.280879 2.448726 0.000000 14 C 6.146262 5.525936 3.668092 0.000000 15 C 7.021096 6.745898 5.015518 1.393957 0.000000 16 C 7.935247 7.696288 6.038037 2.429287 1.393163 17 C 8.086143 7.629368 6.018565 2.819919 2.415979 18 C 7.337709 6.571962 4.946552 2.432948 2.772914 19 C 6.337942 5.432218 3.634517 1.398994 2.391742 20 H 5.954347 4.701427 2.893831 2.154922 3.380431 21 H 7.725662 6.807564 5.319123 3.412163 3.858885 22 H 8.958191 8.549368 7.015774 3.905266 3.402365 23 H 8.719041 8.661567 7.051569 3.408615 2.151818 24 H 7.150696 7.066898 5.392565 2.106132 1.085037 25 C 6.225720 4.925181 2.582878 2.548925 3.631950 26 C 7.677999 6.438438 4.074415 3.101833 3.749480 27 C 8.671707 7.163916 4.807351 4.548690 5.215493 28 C 10.117656 8.668135 6.283543 5.465044 5.841796 29 H 10.795459 9.229437 6.901017 6.475962 6.913099 30 H 10.464080 8.967104 6.528482 5.397713 5.722512 31 H 10.307781 9.087475 6.742929 5.503659 5.647172 32 O 8.544772 6.828406 4.606295 5.252376 6.111100 33 H 8.177067 6.976640 4.586744 2.830768 3.289403 34 H 7.775365 6.838725 4.631801 3.298289 3.634006 35 H 5.963448 4.601735 2.457018 3.479072 4.535259 36 H 6.259856 4.648163 2.203292 2.751997 4.013044 16 17 18 19 20 16 C 0.000000 17 C 1.392166 0.000000 18 C 2.401357 1.393549 0.000000 19 C 2.770847 2.415172 1.392447 0.000000 20 H 3.854813 3.388993 2.137877 1.084154 0.000000 21 H 3.388111 2.152047 1.086005 2.150540 2.456328 22 H 2.157119 1.085347 2.155889 3.400220 4.284120 23 H 1.086365 2.149552 3.387704 3.857190 4.941164 24 H 2.182155 3.416987 3.856932 3.353669 4.248819 25 C 4.794315 5.122192 4.416399 3.119894 2.978081 26 C 4.793419 5.253021 4.808719 3.771534 3.892889 27 C 6.169852 6.525817 6.004752 5.022957 4.960617 28 C 6.605481 7.000987 6.688317 5.938340 6.034583 29 H 7.690264 8.050128 7.677725 6.902692 6.900348 30 H 6.279062 6.523240 6.235787 5.678781 5.816222 31 H 6.423464 7.013354 6.898051 6.182801 6.440848 32 O 7.122792 7.387303 6.693942 5.610371 5.325254 33 H 4.090717 4.461374 4.127060 3.337251 3.642619 34 H 4.783523 5.514466 5.298509 4.289018 4.584922 35 H 5.777872 6.160941 5.429991 4.086023 3.810661 36 H 4.976982 5.000702 4.050780 2.790311 2.329415 21 22 23 24 25 21 H 0.000000 22 H 2.483515 0.000000 23 H 4.288460 2.483759 0.000000 24 H 4.942701 4.324842 2.524887 0.000000 25 C 5.109510 6.170204 5.686399 3.811465 0.000000 26 C 5.551888 6.224910 5.528757 3.793379 1.518738 27 C 6.607933 7.433053 6.874516 5.246014 2.578521 28 C 7.283454 7.785917 7.147045 5.817420 3.942745 29 H 8.213897 8.822817 8.234695 6.871130 4.731094 30 H 6.742779 7.207874 6.813627 5.855543 4.242897 31 H 7.609266 7.790973 6.827058 5.448310 4.243978 32 O 7.200549 8.318272 7.901755 6.170646 2.914524 33 H 4.861575 5.358930 4.806510 3.517239 2.179116 34 H 6.168569 6.493526 5.365329 3.361820 2.106604 35 H 6.089884 7.221124 6.638235 4.558401 1.091884 36 H 4.544780 5.996025 5.966354 4.446514 1.095756 26 27 28 29 30 26 C 0.000000 27 C 1.501242 0.000000 28 C 2.560721 1.525887 0.000000 29 H 3.479530 2.157217 1.089674 0.000000 30 H 2.885368 2.155794 1.094363 1.781880 0.000000 31 H 2.761261 2.168308 1.093228 1.789851 1.758190 32 O 2.410518 1.217172 2.378864 2.509322 3.039693 33 H 1.097375 2.118042 2.679245 3.719958 2.586230 34 H 1.103383 2.126359 2.870179 3.783270 3.371974 35 H 2.135393 2.749206 4.228078 4.837094 4.745424 36 H 2.164276 2.929387 4.277043 5.005589 4.382764 31 32 33 34 35 31 H 0.000000 32 O 3.145494 0.000000 33 H 2.849805 3.166842 0.000000 34 H 2.646638 3.050815 1.739845 0.000000 35 H 4.539825 2.703759 3.063427 2.497906 0.000000 36 H 4.789578 3.082877 2.508886 3.031572 1.762966 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.133012 -0.232137 0.549985 2 8 0 0.079934 -0.337616 1.870635 3 6 0 -1.553431 -0.769559 0.180621 4 6 0 -1.857257 -1.556245 -0.933178 5 6 0 -3.148768 -2.039750 -1.151583 6 6 0 -4.171223 -1.738173 -0.260937 7 6 0 -3.882002 -0.956810 0.859008 8 6 0 -2.592411 -0.490490 1.075600 9 1 0 -2.341714 0.087037 1.957399 10 1 0 -4.668775 -0.717954 1.568584 11 1 0 -5.176332 -2.111303 -0.428814 12 1 0 -3.350383 -2.657551 -2.021671 13 1 0 -1.081640 -1.817702 -1.642577 14 6 0 -0.065522 1.267383 0.061726 15 6 0 0.130075 2.247583 1.033358 16 6 0 0.221996 3.595462 0.693247 17 6 0 0.122965 3.992768 -0.637342 18 6 0 -0.073329 3.024942 -1.620582 19 6 0 -0.168036 1.680432 -1.270965 20 1 0 -0.332453 0.947247 -2.052499 21 1 0 -0.156742 3.320166 -2.662355 22 1 0 0.195576 5.041525 -0.907180 23 1 0 0.372502 4.340826 1.469115 24 1 0 0.203692 1.890758 2.055396 25 6 0 0.955214 -1.046800 -0.253983 26 6 0 2.336124 -0.685137 0.264526 27 6 0 3.473975 -1.583505 -0.125291 28 6 0 4.866073 -1.080463 0.245308 29 1 0 5.604968 -1.860496 0.063730 30 1 0 5.111652 -0.200985 -0.357883 31 1 0 4.897560 -0.768124 1.292495 32 8 0 3.347175 -2.653569 -0.691323 33 1 0 2.610546 0.345953 0.008056 34 1 0 2.253281 -0.682972 1.364793 35 1 0 0.775710 -2.106251 -0.060197 36 1 0 0.897086 -0.897717 -1.337993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205552 0.2903044 0.2038902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.4847352960 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.16D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 7.74D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999297 0.032021 0.012464 0.015021 Ang= 4.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.759236620 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0043 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 -0.000850250 0.001920675 0.001622354 2 8 -0.000250361 -0.000785277 -0.000405091 3 6 0.000454865 -0.000172314 -0.000434423 4 6 -0.000631768 -0.000608886 -0.000457887 5 6 0.000504878 -0.000233086 -0.000002099 6 6 -0.000151001 0.000389855 -0.000045165 7 6 -0.000414569 -0.000536715 -0.000089982 8 6 -0.000172013 -0.000839330 -0.000393019 9 1 0.000406743 0.000714734 0.000418263 10 1 -0.000027657 0.000005263 0.000011237 11 1 0.000006907 0.000071726 0.000038417 12 1 0.000062787 0.000047386 0.000064485 13 1 -0.000192252 -0.000195869 -0.000169746 14 6 0.000507402 0.000229131 -0.000777131 15 6 0.000346727 -0.000512752 0.000209157 16 6 0.000138018 0.000163600 0.000202395 17 6 -0.000048385 0.000098229 -0.000241467 18 6 -0.000123656 -0.000280445 -0.000027477 19 6 0.000621758 0.000131981 0.000632256 20 1 0.000594402 0.000510117 -0.000270849 21 1 -0.000017006 0.000069149 -0.000011698 22 1 -0.000010154 0.000009776 -0.000012617 23 1 0.000044440 -0.000003803 0.000026471 24 1 -0.000436347 0.000307743 0.000046064 25 6 -0.000398016 -0.000154197 0.000187581 26 6 0.000162189 -0.000030946 0.000023351 27 6 -0.000077966 -0.000202500 -0.000504357 28 6 0.000103845 0.000026944 0.000278209 29 1 -0.000008624 0.000007181 0.000010150 30 1 0.000031861 0.000048110 -0.000077981 31 1 -0.000045682 -0.000051705 -0.000040171 32 8 0.000026562 0.000067642 0.000114559 33 1 0.000013743 -0.000024285 0.000013087 34 1 0.000190247 -0.000151039 -0.000021674 35 1 0.000193723 -0.000086906 -0.000061720 36 1 -0.000555386 0.000050810 0.000146519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920675 RMS 0.000392034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791406 RMS 0.000429385 Search for a local minimum. Step number 8 out of a maximum of 200 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= 4.78D-04 DEPred=-5.43D-04 R=-8.80D-01 Trust test=-8.80D-01 RLast= 9.67D-01 DXMaxT set to 9.95D-01 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00353 0.00373 0.00499 0.00550 Eigenvalues --- 0.00575 0.01358 0.01424 0.01966 0.02156 Eigenvalues --- 0.02168 0.02197 0.02198 0.02202 0.02207 Eigenvalues --- 0.02222 0.02227 0.02232 0.02237 0.02241 Eigenvalues --- 0.02250 0.02259 0.02294 0.02445 0.02846 Eigenvalues --- 0.03589 0.03697 0.04973 0.05243 0.05730 Eigenvalues --- 0.07145 0.07249 0.07408 0.07748 0.08648 Eigenvalues --- 0.10082 0.11897 0.12868 0.13859 0.15382 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16021 0.16057 Eigenvalues --- 0.16349 0.17915 0.18846 0.20869 0.21976 Eigenvalues --- 0.21989 0.22002 0.22041 0.22329 0.23196 Eigenvalues --- 0.23443 0.23617 0.24999 0.25057 0.25992 Eigenvalues --- 0.27230 0.28021 0.28681 0.30360 0.30837 Eigenvalues --- 0.31180 0.34094 0.34266 0.34359 0.34396 Eigenvalues --- 0.34682 0.34776 0.35018 0.35515 0.35548 Eigenvalues --- 0.35562 0.35580 0.35585 0.35594 0.35608 Eigenvalues --- 0.35630 0.36026 0.36116 0.37490 0.42446 Eigenvalues --- 0.42475 0.42852 0.42935 0.45618 0.46560 Eigenvalues --- 0.46918 0.47139 0.47308 0.47470 0.47745 Eigenvalues --- 0.48152 1.00113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.77893029D-04. EnCoef did 100 forward-backward iterations EnCoef did 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32310 0.56508 0.00000 0.11182 0.00000 Iteration 1 RMS(Cart)= 0.12212723 RMS(Int)= 0.00552145 Iteration 2 RMS(Cart)= 0.00973774 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00005954 RMS(Int)= 0.00002373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53575 -0.00035 -0.00526 -0.00267 -0.00792 2.52783 R2 2.95356 0.00013 0.00520 0.00065 0.00585 2.95941 R3 2.98284 -0.00115 0.00541 0.00006 0.00547 2.98831 R4 2.98450 -0.00027 0.00576 -0.00089 0.00487 2.98936 R5 2.64003 -0.00022 -0.00252 0.00316 0.00063 2.64066 R6 2.64450 0.00007 -0.00174 -0.00048 -0.00222 2.64228 R7 2.63850 0.00037 0.00137 -0.00211 -0.00074 2.63776 R8 2.04684 0.00009 0.00094 -0.00075 0.00019 2.04703 R9 2.62503 -0.00021 -0.00122 0.00243 0.00122 2.62625 R10 2.05223 0.00000 -0.00015 0.00016 0.00001 2.05224 R11 2.63781 0.00018 0.00061 -0.00197 -0.00134 2.63647 R12 2.05072 -0.00000 0.00008 0.00014 0.00022 2.05095 R13 2.62353 -0.00038 0.00027 0.00158 0.00185 2.62538 R14 2.05239 -0.00001 -0.00032 0.00051 0.00019 2.05258 R15 2.04750 -0.00023 -0.00030 0.00012 -0.00017 2.04733 R16 2.63420 0.00004 -0.00010 0.00070 0.00060 2.63480 R17 2.64372 -0.00061 -0.00172 0.00134 -0.00039 2.64333 R18 2.63270 -0.00016 -0.00063 0.00004 -0.00058 2.63211 R19 2.05042 0.00005 -0.00013 -0.00020 -0.00034 2.05009 R20 2.63081 0.00039 0.00064 0.00003 0.00067 2.63149 R21 2.05293 0.00000 -0.00021 0.00028 0.00007 2.05301 R22 2.63343 0.00004 -0.00092 0.00015 -0.00077 2.63266 R23 2.05101 0.00000 -0.00007 0.00016 0.00009 2.05109 R24 2.63134 0.00015 0.00058 0.00054 0.00112 2.63246 R25 2.05225 0.00001 0.00003 0.00011 0.00014 2.05239 R26 2.04875 0.00074 0.00014 -0.00050 -0.00036 2.04840 R27 2.87000 -0.00047 -0.00160 0.00094 -0.00066 2.86934 R28 2.06336 0.00002 0.00062 -0.00100 -0.00038 2.06298 R29 2.07068 -0.00012 -0.00167 0.00118 -0.00049 2.07019 R30 2.83694 -0.00009 -0.00139 0.00003 -0.00136 2.83558 R31 2.07374 0.00000 0.00018 -0.00008 0.00010 2.07384 R32 2.08509 0.00003 0.00174 0.00013 0.00187 2.08696 R33 2.88351 -0.00003 -0.00102 0.00127 0.00025 2.88376 R34 2.30012 0.00003 -0.00024 0.00049 0.00026 2.30038 R35 2.05918 0.00001 -0.00007 0.00017 0.00011 2.05929 R36 2.06805 0.00001 -0.00026 0.00051 0.00025 2.06830 R37 2.06590 -0.00001 0.00004 -0.00023 -0.00018 2.06572 A1 1.92813 0.00071 0.01655 -0.00392 0.01262 1.94075 A2 1.95231 0.00069 -0.00262 -0.00165 -0.00433 1.94798 A3 1.92956 -0.00066 0.00452 -0.00196 0.00257 1.93212 A4 1.86754 -0.00279 -0.01285 0.00354 -0.00927 1.85827 A5 1.90555 0.00167 -0.00550 -0.00022 -0.00563 1.89991 A6 1.87875 0.00035 -0.00137 0.00460 0.00333 1.88208 A7 2.18913 -0.00007 0.00068 0.00217 0.00296 2.19209 A8 2.04319 -0.00013 -0.00361 -0.00036 -0.00386 2.03934 A9 2.04959 0.00022 0.00357 -0.00193 0.00170 2.05129 A10 2.11867 -0.00019 -0.00130 0.00071 -0.00062 2.11805 A11 2.09712 -0.00003 -0.00024 0.00127 0.00104 2.09816 A12 2.06728 0.00023 0.00156 -0.00205 -0.00048 2.06679 A13 2.10061 -0.00005 -0.00116 0.00048 -0.00068 2.09993 A14 2.08754 0.00008 0.00069 0.00009 0.00079 2.08833 A15 2.09503 -0.00003 0.00042 -0.00055 -0.00012 2.09491 A16 2.07538 0.00010 0.00139 -0.00064 0.00076 2.07614 A17 2.10354 -0.00007 -0.00091 0.00014 -0.00077 2.10277 A18 2.10423 -0.00003 -0.00055 0.00053 -0.00001 2.10422 A19 2.10094 -0.00002 -0.00027 0.00019 -0.00007 2.10087 A20 2.09117 0.00004 -0.00043 -0.00011 -0.00055 2.09062 A21 2.09106 -0.00002 0.00068 -0.00009 0.00059 2.09164 A22 2.12103 -0.00005 -0.00234 0.00120 -0.00116 2.11987 A23 2.04317 0.00023 -0.00098 -0.00763 -0.00860 2.03456 A24 2.11874 -0.00019 0.00325 0.00638 0.00963 2.12837 A25 2.04699 0.00092 -0.00032 -0.00529 -0.00561 2.04139 A26 2.17976 -0.00155 -0.00176 0.00854 0.00679 2.18655 A27 2.05631 0.00063 0.00213 -0.00327 -0.00114 2.05517 A28 2.11696 -0.00039 -0.00121 0.00200 0.00078 2.11774 A29 2.02065 0.00014 0.00240 -0.00301 -0.00062 2.02003 A30 2.14557 0.00025 -0.00118 0.00101 -0.00018 2.14540 A31 2.09989 -0.00002 -0.00018 0.00040 0.00023 2.10011 A32 2.09277 -0.00002 0.00079 -0.00102 -0.00023 2.09254 A33 2.09053 0.00004 -0.00062 0.00062 -0.00000 2.09052 A34 2.07850 0.00009 0.00046 -0.00114 -0.00067 2.07783 A35 2.10439 -0.00003 -0.00007 0.00043 0.00036 2.10475 A36 2.10029 -0.00006 -0.00040 0.00071 0.00031 2.10060 A37 2.09789 -0.00011 0.00008 0.00021 0.00029 2.09818 A38 2.09307 0.00011 -0.00030 0.00059 0.00029 2.09336 A39 2.09222 0.00000 0.00021 -0.00080 -0.00058 2.09164 A40 2.11681 -0.00020 -0.00128 0.00179 0.00051 2.11731 A41 2.09226 -0.00015 0.00066 0.00173 0.00239 2.09466 A42 2.07409 0.00036 0.00058 -0.00349 -0.00290 2.07119 A43 1.90697 -0.00075 -0.00461 -0.00016 -0.00471 1.90227 A44 1.87222 0.00001 0.00595 -0.00566 0.00027 1.87249 A45 1.97890 0.00058 -0.00617 0.00580 -0.00031 1.97859 A46 1.89647 0.00036 0.00656 -0.00234 0.00421 1.90068 A47 1.93220 -0.00011 -0.00348 0.00397 0.00059 1.93278 A48 1.87430 -0.00007 0.00264 -0.00230 0.00031 1.87461 A49 2.04654 0.00004 0.00075 0.00223 0.00297 2.04951 A50 1.95124 -0.00001 -0.00062 0.00068 0.00006 1.95130 A51 1.84694 -0.00020 -0.00548 -0.00063 -0.00611 1.84083 A52 1.88814 0.00000 0.00256 -0.00167 0.00089 1.88903 A53 1.89337 0.00015 0.00299 -0.00245 0.00055 1.89392 A54 1.82346 0.00001 -0.00044 0.00176 0.00133 1.82479 A55 2.01655 -0.00004 0.00022 -0.00078 -0.00055 2.01600 A56 2.17473 0.00005 0.00034 0.00059 0.00094 2.17567 A57 2.09187 -0.00001 -0.00057 0.00013 -0.00043 2.09145 A58 1.92002 0.00002 -0.00048 0.00069 0.00021 1.92023 A59 1.91325 -0.00011 -0.00050 -0.00077 -0.00127 1.91198 A60 1.93169 0.00009 0.00011 0.00103 0.00114 1.93283 A61 1.90845 -0.00000 -0.00015 -0.00088 -0.00103 1.90741 A62 1.92261 -0.00000 0.00031 0.00034 0.00065 1.92327 A63 1.86701 0.00001 0.00073 -0.00048 0.00025 1.86726 D1 -2.41809 -0.00114 -0.20896 0.00813 -0.20083 -2.61891 D2 0.66767 -0.00069 -0.18421 0.00520 -0.17894 0.48872 D3 1.73598 -0.00064 -0.20725 0.01024 -0.19710 1.53888 D4 -1.46145 -0.00019 -0.18250 0.00731 -0.17522 -1.63667 D5 -0.29259 -0.00040 -0.19626 0.00304 -0.19323 -0.48582 D6 2.79317 0.00004 -0.17152 0.00011 -0.17135 2.62181 D7 -0.05307 0.00046 0.03172 -0.00742 0.02430 -0.02877 D8 3.07170 0.00068 0.03649 -0.00918 0.02732 3.09902 D9 2.06080 -0.00007 0.04215 -0.01093 0.03122 2.09203 D10 -1.09762 0.00014 0.04692 -0.01270 0.03424 -1.06338 D11 -2.17610 0.00062 0.02865 -0.00703 0.02159 -2.15451 D12 0.94866 0.00083 0.03342 -0.00879 0.02461 0.97327 D13 -0.85894 0.00027 0.02349 0.01071 0.03418 -0.82476 D14 1.19387 0.00032 0.03212 0.00469 0.03681 1.23067 D15 -3.02310 0.00058 0.03564 0.00152 0.03718 -2.98591 D16 -2.98358 -0.00129 0.00355 0.01699 0.02051 -2.96306 D17 -0.93077 -0.00125 0.01217 0.01098 0.02314 -0.90763 D18 1.13545 -0.00098 0.01569 0.00781 0.02352 1.15897 D19 1.27820 0.00094 0.02215 0.01044 0.03258 1.31078 D20 -2.95218 0.00098 0.03077 0.00443 0.03521 -2.91698 D21 -0.88596 0.00125 0.03429 0.00126 0.03558 -0.85038 D22 3.09230 0.00024 0.02759 -0.00349 0.02406 3.11635 D23 -0.03221 0.00015 0.02611 0.00183 0.02790 -0.00432 D24 0.00673 -0.00020 0.00277 -0.00059 0.00220 0.00893 D25 -3.11779 -0.00029 0.00130 0.00473 0.00604 -3.11175 D26 -3.10791 -0.00029 -0.02775 0.00375 -0.02402 -3.13193 D27 0.01020 -0.00065 -0.03109 0.00159 -0.02948 -0.01928 D28 -0.01757 0.00011 -0.00506 0.00119 -0.00390 -0.02147 D29 3.10053 -0.00024 -0.00840 -0.00097 -0.00935 3.09118 D30 0.00735 0.00011 -0.00027 0.00083 0.00053 0.00789 D31 -3.13042 0.00010 0.00520 -0.00286 0.00232 -3.12810 D32 3.13215 0.00019 0.00117 -0.00438 -0.00323 3.12892 D33 -0.00563 0.00018 0.00664 -0.00807 -0.00144 -0.00706 D34 -0.01080 0.00007 -0.00002 -0.00160 -0.00163 -0.01243 D35 3.14001 0.00004 0.00492 -0.00452 0.00042 3.14043 D36 3.12696 0.00008 -0.00551 0.00211 -0.00342 3.12353 D37 -0.00542 0.00005 -0.00057 -0.00081 -0.00137 -0.00679 D38 0.00014 -0.00016 -0.00225 0.00219 -0.00005 0.00009 D39 -3.13413 0.00004 0.00042 0.00365 0.00409 -3.13004 D40 3.13251 -0.00013 -0.00720 0.00510 -0.00210 3.13041 D41 -0.00176 0.00007 -0.00453 0.00656 0.00204 0.00028 D42 0.01442 0.00007 0.00487 -0.00200 0.00288 0.01730 D43 -3.10266 0.00043 0.00842 0.00044 0.00888 -3.09378 D44 -3.13449 -0.00013 0.00219 -0.00346 -0.00127 -3.13576 D45 0.03160 0.00023 0.00574 -0.00102 0.00474 0.03634 D46 3.12524 0.00008 0.00270 0.00001 0.00269 3.12794 D47 -0.01685 0.00034 0.00399 0.00529 0.00927 -0.00758 D48 -0.00074 -0.00010 -0.00171 0.00153 -0.00018 -0.00092 D49 3.14035 0.00016 -0.00042 0.00681 0.00640 -3.13643 D50 -3.12052 -0.00011 -0.00339 0.00188 -0.00152 -3.12204 D51 0.02986 -0.00000 0.00047 -0.00256 -0.00210 0.02776 D52 0.00417 0.00011 0.00139 0.00009 0.00148 0.00565 D53 -3.12864 0.00021 0.00525 -0.00435 0.00090 -3.12774 D54 -0.00315 0.00002 0.00141 -0.00256 -0.00115 -0.00431 D55 3.13934 0.00008 0.00026 0.00070 0.00096 3.14031 D56 3.13897 -0.00025 0.00002 -0.00823 -0.00821 3.13076 D57 -0.00172 -0.00020 -0.00112 -0.00497 -0.00609 -0.00781 D58 0.00363 0.00004 -0.00073 0.00191 0.00118 0.00481 D59 -3.13987 0.00002 -0.00098 0.00263 0.00165 -3.13822 D60 -3.13887 -0.00001 0.00041 -0.00135 -0.00094 -3.13980 D61 0.00082 -0.00003 0.00016 -0.00063 -0.00047 0.00035 D62 -0.00025 -0.00003 0.00043 -0.00032 0.00011 -0.00015 D63 3.13704 -0.00005 -0.00179 0.00249 0.00070 3.13773 D64 -3.13994 -0.00001 0.00067 -0.00104 -0.00036 -3.14030 D65 -0.00265 -0.00003 -0.00154 0.00177 0.00023 -0.00243 D66 -0.00372 -0.00005 -0.00078 -0.00069 -0.00147 -0.00518 D67 3.12918 -0.00015 -0.00460 0.00374 -0.00087 3.12831 D68 -3.14101 -0.00003 0.00144 -0.00350 -0.00206 3.14012 D69 -0.00811 -0.00013 -0.00238 0.00093 -0.00146 -0.00957 D70 2.88649 -0.00011 -0.03794 0.00977 -0.02817 2.85832 D71 -1.20212 -0.00008 -0.03424 0.00995 -0.02427 -1.22639 D72 0.77275 -0.00018 -0.03806 0.01200 -0.02606 0.74670 D73 0.84900 0.00008 -0.04617 0.01794 -0.02823 0.82076 D74 3.04357 0.00011 -0.04246 0.01812 -0.02434 3.01924 D75 -1.26474 0.00001 -0.04629 0.02017 -0.02612 -1.29086 D76 -1.20530 0.00001 -0.05133 0.01984 -0.03150 -1.23681 D77 0.98927 0.00004 -0.04763 0.02003 -0.02760 0.96167 D78 2.96415 -0.00006 -0.05145 0.02207 -0.02939 2.93475 D79 2.99503 0.00009 -0.00286 -0.00209 -0.00495 2.99009 D80 -0.15496 -0.00003 0.00109 -0.00975 -0.00867 -0.16363 D81 0.76957 0.00007 -0.00493 -0.00332 -0.00825 0.76132 D82 -2.38042 -0.00005 -0.00098 -0.01099 -0.01198 -2.39240 D83 -1.19884 -0.00002 -0.00721 -0.00332 -0.01053 -1.20937 D84 1.93436 -0.00014 -0.00326 -0.01099 -0.01425 1.92010 D85 2.98976 -0.00006 -0.00457 -0.01289 -0.01746 2.97230 D86 -1.19429 -0.00013 -0.00537 -0.01403 -0.01940 -1.21369 D87 0.86103 -0.00013 -0.00472 -0.01446 -0.01918 0.84185 D88 -0.14387 0.00005 -0.00832 -0.00562 -0.01393 -0.15780 D89 1.95527 -0.00001 -0.00912 -0.00675 -0.01587 1.93940 D90 -2.27260 -0.00002 -0.00846 -0.00719 -0.01566 -2.28825 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.547069 0.001800 NO RMS Displacement 0.124290 0.001200 NO Predicted change in Energy=-4.004603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097825 -0.061860 -0.068425 2 8 0 -0.225562 -0.150730 1.260161 3 6 0 1.409673 -0.031021 -0.491539 4 6 0 1.924974 0.613591 -1.619191 5 6 0 3.292943 0.609052 -1.896722 6 6 0 4.177761 -0.051607 -1.052902 7 6 0 3.678107 -0.694719 0.079892 8 6 0 2.316875 -0.673085 0.356866 9 1 0 1.906593 -1.126266 1.251322 10 1 0 4.358863 -1.205998 0.754390 11 1 0 5.241782 -0.057743 -1.266744 12 1 0 3.664877 1.129651 -2.774236 13 1 0 1.264425 1.148146 -2.291006 14 6 0 -0.743524 -1.306179 -0.800136 15 6 0 -1.298954 -2.296903 0.008544 16 6 0 -1.905733 -3.424148 -0.540258 17 6 0 -1.974827 -3.583101 -1.921952 18 6 0 -1.423948 -2.602563 -2.744097 19 6 0 -0.814152 -1.481232 -2.186131 20 1 0 -0.382718 -0.739958 -2.848973 21 1 0 -1.466552 -2.713619 -3.823640 22 1 0 -2.449426 -4.458280 -2.354265 23 1 0 -2.329997 -4.182353 0.111967 24 1 0 -1.230471 -2.125699 1.077619 25 6 0 -0.808373 1.242547 -0.612540 26 6 0 -2.192595 1.344587 0.003109 27 6 0 -2.888233 2.671754 -0.076200 28 6 0 -4.348526 2.675826 0.366822 29 1 0 -4.714025 3.699979 0.437768 30 1 0 -4.953481 2.125672 -0.360696 31 1 0 -4.463108 2.166859 1.327425 32 8 0 -2.365570 3.706100 -0.448741 33 1 0 -2.871238 0.577133 -0.390344 34 1 0 -2.061900 1.080213 1.067376 35 1 0 -0.212273 2.096848 -0.286034 36 1 0 -0.866160 1.281911 -1.705803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337668 0.000000 3 C 1.566054 2.399328 0.000000 4 C 2.636822 3.674188 1.397376 0.000000 5 C 3.910256 4.787803 2.435353 1.395845 0.000000 6 C 4.387475 4.974870 2.824511 2.416240 1.389749 7 C 3.831471 4.114315 2.431629 2.769843 2.398993 8 C 2.526905 2.748233 1.398232 2.390381 2.770423 9 H 2.625335 2.344746 2.117559 3.356678 3.852724 10 H 4.674200 4.731420 3.410371 3.855983 3.385113 11 H 5.472421 6.023764 3.909823 3.402370 2.153940 12 H 4.785294 5.749022 3.412304 2.151211 1.085997 13 H 2.873971 4.064225 2.156297 1.083240 2.135643 14 C 1.581346 2.418299 2.521411 3.387809 4.600400 15 C 2.538514 2.706432 3.566646 4.638342 5.758484 16 C 3.846574 4.096309 4.744217 5.669369 6.718104 17 C 4.399754 4.996693 5.110596 5.736928 6.732324 18 C 3.920841 4.845792 4.440299 4.777483 5.769018 19 C 2.648097 3.740802 3.149627 3.494641 4.617496 20 H 2.876182 4.154139 3.045119 2.944470 4.029528 21 H 4.796549 5.826963 5.154794 5.237592 6.116040 22 H 5.484851 6.046870 6.161413 6.737922 7.672157 23 H 4.689733 4.690521 5.619868 6.640992 7.655707 24 H 2.618346 2.223436 3.717565 4.973262 6.065216 25 C 1.581903 2.405806 2.560536 2.979953 4.344103 26 C 2.524137 2.772251 3.887583 4.485598 5.851623 27 C 3.906287 4.103912 5.094064 5.457455 6.765795 28 C 5.074724 5.078022 6.420331 6.895931 8.233301 29 H 5.976367 5.970812 7.230743 7.604813 8.894674 30 H 5.333677 5.492031 6.719983 7.154254 8.524261 31 H 5.096203 4.830378 6.529078 7.204359 8.542730 32 O 4.414162 4.730235 5.312284 5.416856 6.611137 33 H 2.864221 3.202117 4.325076 4.951267 6.345654 34 H 2.540072 2.219127 3.964451 4.830170 6.138584 35 H 2.172665 2.728096 2.683424 2.923215 4.134537 36 H 2.253235 3.355559 2.894416 2.871338 4.217503 6 7 8 9 10 6 C 0.000000 7 C 1.395159 0.000000 8 C 2.415900 1.389292 0.000000 9 H 3.409186 2.167197 1.083401 0.000000 10 H 2.152144 1.086179 2.147495 2.503383 0.000000 11 H 1.085314 2.159686 3.401445 4.313454 2.486568 12 H 2.149747 3.387410 3.856263 4.938203 4.288132 13 H 3.385237 3.852683 3.381680 4.258336 4.938824 14 C 5.084966 4.549632 3.332492 3.356183 5.334879 15 C 6.013521 5.229074 3.978987 3.631862 5.810099 16 C 6.974649 6.246089 5.118945 4.798317 6.770632 17 C 7.147100 6.656259 5.663913 5.583111 7.275236 18 C 6.383311 6.135612 5.228060 5.406970 6.901500 19 C 5.314812 5.092528 4.113789 4.398242 5.956718 20 H 4.949511 5.007054 4.191620 4.711963 5.973609 21 H 6.827999 6.766168 5.996227 6.297066 7.560869 22 H 8.064237 7.591849 6.662999 6.563343 8.160507 23 H 7.795569 6.947081 5.828239 5.346634 7.349302 24 H 6.171706 5.209347 3.900415 3.297000 5.673709 25 C 5.170133 4.935682 3.791645 4.056637 5.879132 26 C 6.606507 6.215287 4.952925 4.946361 7.070467 27 C 7.635372 7.380671 6.202309 6.259203 8.261188 28 C 9.063778 8.710323 7.459416 7.373246 9.541351 29 H 9.765262 9.479943 8.280326 8.233292 10.319213 30 H 9.412718 9.091371 7.823427 7.761077 9.953049 31 H 9.233210 8.719194 7.414543 7.171023 9.462120 32 O 7.569712 7.494843 6.461544 6.670334 8.413930 33 H 7.107931 6.688246 5.388681 5.331445 7.534210 34 H 6.686551 6.088775 4.769964 4.544373 6.822823 35 H 4.947357 4.802270 3.805581 4.152292 5.734680 36 H 5.257916 5.267459 4.267122 4.715090 6.288331 11 12 13 14 15 11 H 0.000000 12 H 2.483760 0.000000 13 H 4.280496 2.448678 0.000000 14 C 6.131900 5.409652 3.504035 0.000000 15 C 7.030037 6.642647 4.871059 1.394275 0.000000 16 C 7.933941 7.533886 5.832743 2.429827 1.392855 17 C 8.058343 7.398830 5.745751 2.821162 2.416180 18 C 7.286332 6.310822 4.636859 2.433634 2.772379 19 C 6.288555 5.217689 3.353373 1.398790 2.391015 20 H 5.882505 4.459154 2.566972 2.156043 3.380676 21 H 7.654616 6.496425 4.971965 3.412512 3.858417 22 H 8.927604 8.293736 6.725229 3.906554 3.402646 23 H 8.731844 8.513876 6.863554 3.408990 2.151434 24 H 7.187666 7.028409 5.318854 2.105871 1.084860 25 C 6.222789 4.969471 2.668829 2.556443 3.626862 26 C 7.671310 6.486125 4.153617 3.125950 3.749543 27 C 8.658215 7.252636 4.946849 4.576877 5.217331 28 C 10.105194 8.744801 6.395551 5.496743 5.844338 29 H 10.777009 9.334322 7.049817 6.508371 6.914444 30 H 10.465735 9.005184 6.583617 5.449261 5.749007 31 H 10.288997 9.163164 6.850946 5.515779 5.628188 32 O 8.526865 6.957895 4.807695 5.279910 6.114150 33 H 8.184878 6.979185 4.587187 2.870881 3.300193 34 H 7.751569 6.896115 4.727344 3.304630 3.620514 35 H 5.945651 4.707326 2.664692 3.482402 4.535715 36 H 6.268524 4.657792 2.213537 2.744719 3.991768 16 17 18 19 20 16 C 0.000000 17 C 1.392522 0.000000 18 C 2.400838 1.393142 0.000000 19 C 2.770445 2.415535 1.393040 0.000000 20 H 3.854168 3.387867 2.136459 1.083966 0.000000 21 H 3.387968 2.151920 1.086077 2.150777 2.453571 22 H 2.157696 1.085392 2.155750 3.400765 4.282748 23 H 1.086404 2.149901 3.387294 3.856825 4.940561 24 H 2.181622 3.416945 3.856209 3.352719 4.249363 25 C 4.794525 5.134399 4.439295 3.145663 3.018797 26 C 4.808157 5.294845 4.870108 3.831204 3.969301 27 C 6.191985 6.585159 6.089354 5.099109 5.060202 28 C 6.633228 7.074397 6.789136 6.024160 6.143008 29 H 7.719859 8.131097 7.789154 6.995628 7.019681 30 H 6.334155 6.625707 6.363523 5.785846 5.940979 31 H 6.425556 7.057765 6.968585 6.242478 6.522382 32 O 7.145646 7.446844 6.778978 5.686285 5.427729 33 H 4.118850 4.522933 4.212513 3.419550 3.737956 34 H 4.785200 5.539870 5.338272 4.324717 4.633623 35 H 5.780470 6.168035 5.440101 4.095764 3.826902 36 H 4.958447 4.994418 4.059350 2.805063 2.372447 21 22 23 24 25 21 H 0.000000 22 H 2.483736 0.000000 23 H 4.288557 2.484492 0.000000 24 H 4.942037 4.324883 2.524137 0.000000 25 C 5.137666 6.182725 5.680651 3.792083 0.000000 26 C 5.624960 6.268686 5.529719 3.758077 1.518389 27 C 6.713176 7.497967 6.879376 5.205288 2.579944 28 C 7.410254 7.868059 7.153603 5.769068 3.942857 29 H 8.357028 8.915214 8.241414 6.817851 4.732467 30 H 6.897057 7.320726 6.848158 5.831270 4.245616 31 H 7.702720 7.842335 6.807349 5.379443 4.239683 32 O 7.308281 8.384220 7.908436 6.134175 2.919038 33 H 4.958802 5.421281 4.816427 3.486020 2.178890 34 H 6.218492 6.521710 5.355305 3.311986 2.102333 35 H 6.101514 7.228564 6.638640 4.552602 1.091683 36 H 4.561794 5.989743 5.941826 4.414971 1.095497 26 27 28 29 30 26 C 0.000000 27 C 1.500525 0.000000 28 C 2.559790 1.526022 0.000000 29 H 3.477702 2.157528 1.089731 0.000000 30 H 2.892221 2.155085 1.094496 1.781383 0.000000 31 H 2.754120 2.169173 1.093130 1.790225 1.758383 32 O 2.410567 1.217307 2.378807 2.510215 3.033610 33 H 1.097428 2.118115 2.675854 3.719382 2.595109 34 H 1.104373 2.126874 2.874963 3.780654 3.390223 35 H 2.138031 2.745051 4.227296 4.833187 4.741883 36 H 2.164194 2.945513 4.285516 5.024740 4.384910 31 32 33 34 35 31 H 0.000000 32 O 3.150190 0.000000 33 H 2.830550 3.170102 0.000000 34 H 2.648439 3.047312 1.741570 0.000000 35 H 4.547280 2.693112 3.064394 2.507267 0.000000 36 H 4.787656 3.115305 2.499497 3.026714 1.762792 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.110693 -0.236349 0.542503 2 8 0 0.133644 -0.351949 1.852577 3 6 0 -1.528985 -0.792586 0.179772 4 6 0 -1.888924 -1.368488 -1.041474 5 6 0 -3.175529 -1.863852 -1.259751 6 6 0 -4.136804 -1.784778 -0.259201 7 6 0 -3.789972 -1.217477 0.967317 8 6 0 -2.503002 -0.740045 1.181562 9 1 0 -2.193665 -0.334713 2.137477 10 1 0 -4.527625 -1.158660 1.762422 11 1 0 -5.138298 -2.168119 -0.426434 12 1 0 -3.421726 -2.317309 -2.215341 13 1 0 -1.160445 -1.456804 -1.838298 14 6 0 -0.089270 1.274830 0.077171 15 6 0 0.135013 2.236335 1.061655 16 6 0 0.188276 3.592945 0.750500 17 6 0 0.021885 4.019800 -0.564500 18 6 0 -0.203805 3.071759 -1.560054 19 6 0 -0.260994 1.717532 -1.238557 20 1 0 -0.450340 1.002464 -2.030900 21 1 0 -0.339150 3.388911 -2.589937 22 1 0 0.065684 5.075623 -0.812282 23 1 0 0.363242 4.322272 1.536467 24 1 0 0.268617 1.856795 2.069137 25 6 0 0.976024 -1.018236 -0.300180 26 6 0 2.356280 -0.666497 0.225824 27 6 0 3.494746 -1.561096 -0.168079 28 6 0 4.885759 -1.058858 0.208195 29 1 0 5.623717 -1.842742 0.039502 30 1 0 5.138197 -0.187029 -0.403450 31 1 0 4.911206 -0.734907 1.251910 32 8 0 3.370371 -2.629485 -0.738090 33 1 0 2.632970 0.367741 -0.015301 34 1 0 2.264385 -0.679804 1.326286 35 1 0 0.800169 -2.084637 -0.146435 36 1 0 0.910916 -0.827239 -1.376931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4170802 0.2896139 0.2044905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0059704227 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.32D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.35D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999836 -0.015271 -0.006351 -0.007337 Ang= -2.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.759877575 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 0.000022469 0.000379959 -0.000523376 2 8 -0.000301990 -0.000019992 0.001054698 3 6 0.000168945 -0.000520352 0.000039531 4 6 -0.000046573 -0.000192213 -0.000169788 5 6 -0.000182005 -0.000054420 -0.000102970 6 6 0.000007802 -0.000043180 0.000222843 7 6 -0.000028780 -0.000070245 -0.000277366 8 6 0.000119170 -0.000168158 -0.000112276 9 1 0.000020891 0.000298142 0.000161117 10 1 -0.000055321 -0.000004905 0.000007279 11 1 -0.000036104 0.000064155 -0.000001514 12 1 0.000029146 0.000016200 0.000034677 13 1 -0.000435368 -0.000079206 -0.000239167 14 6 0.000173419 0.000184295 -0.000338234 15 6 -0.000245453 -0.000375250 0.000026495 16 6 -0.000090338 0.000125364 -0.000030162 17 6 0.000056574 -0.000007233 0.000014890 18 6 -0.000014555 0.000012900 0.000032915 19 6 0.000136632 0.000122988 0.000378497 20 1 0.000448942 0.000499781 -0.000154342 21 1 0.000040740 0.000048742 0.000034101 22 1 0.000039444 0.000007742 0.000009333 23 1 0.000026930 0.000014834 0.000012165 24 1 0.000143220 -0.000036298 0.000035963 25 6 0.000036831 -0.000275120 0.000035768 26 6 -0.000047274 0.000032629 -0.000074910 27 6 0.000048707 0.000021347 -0.000239930 28 6 0.000022883 -0.000020816 0.000122711 29 1 0.000018706 -0.000010596 -0.000001989 30 1 0.000020443 0.000056428 -0.000052125 31 1 -0.000029182 -0.000041094 -0.000029750 32 8 -0.000017409 -0.000000755 0.000030074 33 1 0.000039550 -0.000088439 0.000140478 34 1 -0.000038773 -0.000049237 -0.000191406 35 1 0.000171061 0.000151348 0.000041268 36 1 -0.000223380 0.000020656 0.000104502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054698 RMS 0.000193887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828147 RMS 0.000315055 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.41D-04 DEPred=-4.00D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 1.6741D+00 1.4559D+00 Trust test= 1.60D+00 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00353 0.00390 0.00480 0.00547 Eigenvalues --- 0.00575 0.01350 0.01406 0.02002 0.02147 Eigenvalues --- 0.02168 0.02195 0.02198 0.02203 0.02208 Eigenvalues --- 0.02217 0.02228 0.02234 0.02240 0.02241 Eigenvalues --- 0.02250 0.02260 0.02273 0.02512 0.02846 Eigenvalues --- 0.03629 0.03677 0.04961 0.05228 0.05626 Eigenvalues --- 0.07112 0.07221 0.07414 0.07705 0.08901 Eigenvalues --- 0.10150 0.11919 0.13411 0.14164 0.15445 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16024 0.16040 Eigenvalues --- 0.16349 0.17772 0.19918 0.20956 0.21965 Eigenvalues --- 0.21988 0.21999 0.22066 0.22279 0.23173 Eigenvalues --- 0.23440 0.23975 0.24988 0.25027 0.26609 Eigenvalues --- 0.27242 0.27970 0.28677 0.30334 0.30834 Eigenvalues --- 0.31160 0.34112 0.34256 0.34359 0.34395 Eigenvalues --- 0.34681 0.34784 0.35019 0.35486 0.35533 Eigenvalues --- 0.35561 0.35580 0.35590 0.35595 0.35608 Eigenvalues --- 0.35633 0.36033 0.36123 0.38803 0.42448 Eigenvalues --- 0.42510 0.42862 0.42915 0.45362 0.46576 Eigenvalues --- 0.46900 0.47151 0.47307 0.47394 0.47838 Eigenvalues --- 0.48319 1.00096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-6.42338218D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55483 0.08917 0.53396 -0.38125 -0.03721 RFO-DIIS coefs: 0.24050 Iteration 1 RMS(Cart)= 0.01624781 RMS(Int)= 0.00007285 Iteration 2 RMS(Cart)= 0.00012495 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52783 0.00108 -0.00502 0.00764 0.00262 2.53045 R2 2.95941 -0.00032 -0.00037 -0.00076 -0.00113 2.95828 R3 2.98831 -0.00077 0.00026 -0.00158 -0.00132 2.98699 R4 2.98936 -0.00013 0.00177 -0.00255 -0.00078 2.98858 R5 2.64066 -0.00013 0.00031 -0.00030 -0.00000 2.64066 R6 2.64228 -0.00012 0.00074 -0.00058 0.00015 2.64243 R7 2.63776 -0.00016 0.00063 -0.00092 -0.00028 2.63748 R8 2.04703 0.00037 -0.00002 0.00026 0.00024 2.04726 R9 2.62625 0.00011 -0.00027 0.00033 0.00007 2.62631 R10 2.05224 -0.00001 0.00012 -0.00016 -0.00004 2.05220 R11 2.63647 -0.00004 0.00061 -0.00071 -0.00009 2.63638 R12 2.05095 -0.00004 0.00006 -0.00014 -0.00008 2.05086 R13 2.62538 -0.00007 -0.00017 0.00004 -0.00013 2.62525 R14 2.05258 -0.00003 0.00021 -0.00026 -0.00005 2.05253 R15 2.04733 0.00000 -0.00039 0.00050 0.00011 2.04744 R16 2.63480 0.00017 -0.00015 0.00024 0.00008 2.63488 R17 2.64333 -0.00054 0.00023 -0.00043 -0.00019 2.64314 R18 2.63211 -0.00009 0.00026 -0.00022 0.00004 2.63216 R19 2.05009 0.00004 0.00017 -0.00017 -0.00000 2.05008 R20 2.63149 0.00010 -0.00008 -0.00008 -0.00016 2.63133 R21 2.05301 -0.00001 0.00021 -0.00025 -0.00004 2.05297 R22 2.63266 0.00009 0.00054 -0.00041 0.00013 2.63278 R23 2.05109 -0.00003 0.00009 -0.00015 -0.00006 2.05104 R24 2.63246 -0.00013 -0.00003 -0.00029 -0.00032 2.63214 R25 2.05239 -0.00004 0.00005 -0.00013 -0.00008 2.05230 R26 2.04840 0.00061 0.00018 0.00019 0.00037 2.04877 R27 2.86934 -0.00014 0.00133 -0.00104 0.00029 2.86963 R28 2.06298 0.00022 0.00011 0.00010 0.00021 2.06319 R29 2.07019 -0.00009 -0.00003 0.00004 0.00001 2.07020 R30 2.83558 -0.00002 -0.00083 0.00109 0.00025 2.83584 R31 2.07384 -0.00001 0.00011 -0.00020 -0.00009 2.07375 R32 2.08696 -0.00018 -0.00007 -0.00039 -0.00046 2.08650 R33 2.88376 -0.00002 0.00128 -0.00137 -0.00008 2.88368 R34 2.30038 -0.00002 0.00056 -0.00065 -0.00009 2.30029 R35 2.05929 -0.00002 0.00005 -0.00009 -0.00004 2.05925 R36 2.06830 -0.00001 0.00026 -0.00028 -0.00002 2.06828 R37 2.06572 -0.00000 -0.00011 0.00013 0.00002 2.06574 A1 1.94075 0.00059 -0.00247 0.00231 -0.00019 1.94056 A2 1.94798 0.00067 0.00065 0.00178 0.00242 1.95040 A3 1.93212 -0.00026 -0.00010 -0.00013 -0.00031 1.93182 A4 1.85827 -0.00123 0.00080 -0.00089 -0.00008 1.85820 A5 1.89991 0.00030 0.00349 -0.00398 -0.00051 1.89940 A6 1.88208 -0.00013 -0.00221 0.00070 -0.00141 1.88066 A7 2.19209 -0.00125 0.00037 -0.00255 -0.00205 2.19004 A8 2.03934 0.00095 0.00038 0.00145 0.00196 2.04129 A9 2.05129 0.00030 -0.00120 0.00114 0.00002 2.05131 A10 2.11805 -0.00010 0.00061 -0.00057 0.00001 2.11807 A11 2.09816 -0.00018 -0.00053 0.00014 -0.00038 2.09778 A12 2.06679 0.00028 -0.00007 0.00045 0.00040 2.06719 A13 2.09993 -0.00009 0.00021 -0.00020 0.00002 2.09994 A14 2.08833 0.00007 -0.00021 0.00017 -0.00003 2.08831 A15 2.09491 0.00001 -0.00003 0.00003 0.00001 2.09492 A16 2.07614 0.00007 -0.00059 0.00057 0.00000 2.07614 A17 2.10277 -0.00008 0.00047 -0.00051 -0.00003 2.10274 A18 2.10422 0.00001 0.00008 -0.00005 0.00004 2.10425 A19 2.10087 0.00003 0.00027 -0.00022 0.00005 2.10092 A20 2.09062 0.00003 -0.00032 0.00045 0.00013 2.09075 A21 2.09164 -0.00006 0.00004 -0.00022 -0.00018 2.09146 A22 2.11987 -0.00022 0.00060 -0.00068 -0.00009 2.11978 A23 2.03456 0.00008 -0.00021 0.00100 0.00080 2.03537 A24 2.12837 0.00013 -0.00049 -0.00022 -0.00070 2.12767 A25 2.04139 0.00140 -0.00047 0.00277 0.00230 2.04369 A26 2.18655 -0.00183 0.00058 -0.00322 -0.00263 2.18392 A27 2.05517 0.00043 -0.00010 0.00042 0.00033 2.05550 A28 2.11774 -0.00031 0.00028 -0.00058 -0.00029 2.11745 A29 2.02003 0.00012 -0.00178 0.00205 0.00028 2.02031 A30 2.14540 0.00019 0.00151 -0.00150 0.00002 2.14542 A31 2.10011 -0.00003 -0.00022 0.00019 -0.00002 2.10009 A32 2.09254 -0.00001 0.00035 -0.00042 -0.00006 2.09248 A33 2.09052 0.00004 -0.00014 0.00022 0.00009 2.09061 A34 2.07783 0.00008 0.00005 0.00010 0.00014 2.07798 A35 2.10475 -0.00004 -0.00021 0.00012 -0.00009 2.10466 A36 2.10060 -0.00004 0.00015 -0.00021 -0.00005 2.10055 A37 2.09818 -0.00005 -0.00003 -0.00003 -0.00005 2.09813 A38 2.09336 0.00009 -0.00020 0.00033 0.00012 2.09348 A39 2.09164 -0.00003 0.00023 -0.00030 -0.00007 2.09157 A40 2.11731 -0.00011 -0.00001 -0.00010 -0.00010 2.11721 A41 2.09466 -0.00023 -0.00116 0.00060 -0.00056 2.09409 A42 2.07119 0.00034 0.00116 -0.00049 0.00066 2.07185 A43 1.90227 0.00018 0.00085 0.00077 0.00168 1.90395 A44 1.87249 -0.00007 0.00004 0.00013 0.00016 1.87265 A45 1.97859 0.00005 0.00065 -0.00128 -0.00058 1.97801 A46 1.90068 0.00009 -0.00224 0.00207 -0.00016 1.90052 A47 1.93278 -0.00029 0.00081 -0.00186 -0.00095 1.93183 A48 1.87461 0.00005 -0.00049 0.00038 -0.00014 1.87446 A49 2.04951 -0.00017 0.00175 -0.00248 -0.00073 2.04878 A50 1.95130 0.00003 -0.00011 0.00015 0.00004 1.95134 A51 1.84083 0.00005 -0.00049 0.00180 0.00132 1.84215 A52 1.88903 0.00010 -0.00143 0.00145 0.00002 1.88906 A53 1.89392 0.00009 0.00071 -0.00090 -0.00018 1.89374 A54 1.82479 -0.00009 -0.00065 0.00020 -0.00044 1.82436 A55 2.01600 -0.00003 -0.00003 0.00008 0.00008 2.01608 A56 2.17567 0.00004 -0.00014 -0.00017 -0.00027 2.17540 A57 2.09145 -0.00001 0.00005 0.00011 0.00020 2.09165 A58 1.92023 -0.00002 -0.00003 -0.00002 -0.00005 1.92017 A59 1.91198 -0.00007 0.00110 -0.00107 0.00003 1.91201 A60 1.93283 0.00006 -0.00050 0.00051 0.00001 1.93284 A61 1.90741 -0.00000 0.00000 0.00003 0.00004 1.90745 A62 1.92327 0.00001 -0.00018 0.00018 -0.00000 1.92326 A63 1.86726 0.00001 -0.00038 0.00037 -0.00002 1.86725 D1 -2.61891 -0.00040 0.00562 0.00027 0.00583 -2.61308 D2 0.48872 -0.00021 0.00200 0.00152 0.00354 0.49226 D3 1.53888 -0.00078 0.00583 -0.00269 0.00304 1.54192 D4 -1.63667 -0.00060 0.00221 -0.00145 0.00075 -1.63592 D5 -0.48582 -0.00014 0.00601 -0.00107 0.00498 -0.48085 D6 2.62181 0.00004 0.00239 0.00017 0.00269 2.62450 D7 -0.02877 -0.00006 -0.01814 0.00188 -0.01626 -0.04502 D8 3.09902 0.00003 -0.01551 -0.00114 -0.01664 3.08237 D9 2.09203 0.00027 -0.02029 0.00519 -0.01511 2.07691 D10 -1.06338 0.00036 -0.01765 0.00217 -0.01550 -1.07887 D11 -2.15451 -0.00007 -0.01692 0.00047 -0.01644 -2.17095 D12 0.97327 0.00002 -0.01428 -0.00255 -0.01682 0.95645 D13 -0.82476 -0.00010 -0.00981 -0.00276 -0.01259 -0.83735 D14 1.23067 0.00007 -0.01196 0.00017 -0.01180 1.21888 D15 -2.98591 0.00011 -0.01221 -0.00003 -0.01221 -2.99813 D16 -2.96306 -0.00087 -0.00888 -0.00292 -0.01182 -2.97488 D17 -0.90763 -0.00070 -0.01104 0.00002 -0.01102 -0.91865 D18 1.15897 -0.00066 -0.01129 -0.00018 -0.01144 1.14753 D19 1.31078 0.00049 -0.01050 -0.00019 -0.01072 1.30006 D20 -2.91698 0.00066 -0.01265 0.00274 -0.00992 -2.92690 D21 -0.85038 0.00070 -0.01290 0.00254 -0.01034 -0.86072 D22 3.11635 0.00014 -0.00335 0.00107 -0.00235 3.11401 D23 -0.00432 0.00001 -0.00405 0.00022 -0.00390 -0.00822 D24 0.00893 -0.00005 0.00009 -0.00019 -0.00008 0.00885 D25 -3.11175 -0.00018 -0.00061 -0.00104 -0.00164 -3.11338 D26 -3.13193 -0.00010 0.00217 0.00063 0.00277 -3.12916 D27 -0.01928 -0.00024 -0.00096 0.00418 0.00326 -0.01602 D28 -0.02147 0.00004 -0.00106 0.00170 0.00062 -0.02085 D29 3.09118 -0.00010 -0.00419 0.00525 0.00111 3.09229 D30 0.00789 0.00001 0.00095 -0.00137 -0.00047 0.00741 D31 -3.12810 0.00001 0.00020 -0.00101 -0.00084 -3.12894 D32 3.12892 0.00014 0.00162 -0.00054 0.00105 3.12997 D33 -0.00706 0.00013 0.00087 -0.00018 0.00068 -0.00639 D34 -0.01243 0.00005 -0.00093 0.00144 0.00049 -0.01194 D35 3.14043 0.00003 0.00006 -0.00013 -0.00005 3.14038 D36 3.12353 0.00005 -0.00017 0.00108 0.00086 3.12440 D37 -0.00679 0.00003 0.00082 -0.00049 0.00032 -0.00647 D38 0.00009 -0.00007 -0.00004 0.00004 0.00003 0.00013 D39 -3.13004 0.00001 0.00107 -0.00154 -0.00044 -3.13048 D40 3.13041 -0.00005 -0.00103 0.00160 0.00057 3.13098 D41 0.00028 0.00003 0.00007 0.00002 0.00010 0.00038 D42 0.01730 0.00002 0.00103 -0.00166 -0.00060 0.01670 D43 -3.09378 0.00017 0.00423 -0.00542 -0.00115 -3.09493 D44 -3.13576 -0.00005 -0.00007 -0.00007 -0.00013 -3.13589 D45 0.03634 0.00010 0.00312 -0.00383 -0.00067 0.03567 D46 3.12794 -0.00000 -0.00174 0.00118 -0.00056 3.12737 D47 -0.00758 -0.00004 -0.00918 0.00646 -0.00275 -0.01033 D48 -0.00092 -0.00006 -0.00418 0.00400 -0.00018 -0.00110 D49 -3.13643 -0.00010 -0.01163 0.00928 -0.00236 -3.13880 D50 -3.12204 -0.00006 -0.00060 0.00068 0.00007 -3.12197 D51 0.02776 0.00002 0.00028 0.00021 0.00048 0.02824 D52 0.00565 0.00004 0.00205 -0.00235 -0.00030 0.00534 D53 -3.12774 0.00011 0.00293 -0.00282 0.00011 -3.12763 D54 -0.00431 0.00005 0.00328 -0.00266 0.00062 -0.00368 D55 3.14031 -0.00001 -0.00063 0.00006 -0.00056 3.13975 D56 3.13076 0.00009 0.01129 -0.00831 0.00296 3.13373 D57 -0.00781 0.00003 0.00738 -0.00559 0.00178 -0.00603 D58 0.00481 -0.00002 -0.00013 -0.00044 -0.00056 0.00424 D59 -3.13822 -0.00005 -0.00280 0.00195 -0.00085 -3.13907 D60 -3.13980 0.00004 0.00378 -0.00317 0.00062 -3.13919 D61 0.00035 0.00001 0.00111 -0.00077 0.00034 0.00069 D62 -0.00015 -0.00001 -0.00198 0.00206 0.00009 -0.00006 D63 3.13773 -0.00004 -0.00193 0.00176 -0.00017 3.13757 D64 -3.14030 0.00002 0.00069 -0.00032 0.00037 -3.13994 D65 -0.00243 -0.00001 0.00074 -0.00063 0.00011 -0.00231 D66 -0.00518 -0.00000 0.00101 -0.00065 0.00035 -0.00483 D67 3.12831 -0.00008 0.00013 -0.00018 -0.00006 3.12825 D68 3.14012 0.00003 0.00095 -0.00035 0.00061 3.14073 D69 -0.00957 -0.00005 0.00008 0.00012 0.00019 -0.00938 D70 2.85832 0.00005 0.00197 0.00538 0.00735 2.86567 D71 -1.22639 0.00007 0.00136 0.00542 0.00679 -1.21960 D72 0.74670 0.00001 0.00029 0.00673 0.00702 0.75372 D73 0.82076 -0.00001 0.00268 0.00364 0.00631 0.82708 D74 3.01924 0.00001 0.00206 0.00368 0.00575 3.02499 D75 -1.29086 -0.00006 0.00100 0.00498 0.00599 -1.28488 D76 -1.23681 0.00004 0.00415 0.00301 0.00715 -1.22966 D77 0.96167 0.00006 0.00353 0.00305 0.00658 0.96825 D78 2.93475 -0.00001 0.00247 0.00435 0.00682 2.94157 D79 2.99009 -0.00002 0.00250 -0.00417 -0.00166 2.98842 D80 -0.16363 -0.00005 0.00116 -0.00224 -0.00109 -0.16472 D81 0.76132 -0.00001 0.00251 -0.00366 -0.00115 0.76017 D82 -2.39240 -0.00004 0.00117 -0.00174 -0.00057 -2.39297 D83 -1.20937 -0.00000 0.00361 -0.00418 -0.00056 -1.20992 D84 1.92010 -0.00003 0.00227 -0.00226 0.00002 1.92012 D85 2.97230 -0.00002 0.00347 -0.00340 0.00008 2.97237 D86 -1.21369 -0.00008 0.00415 -0.00404 0.00011 -1.21358 D87 0.84185 -0.00007 0.00405 -0.00395 0.00011 0.84195 D88 -0.15780 0.00000 0.00476 -0.00522 -0.00046 -0.15827 D89 1.93940 -0.00005 0.00544 -0.00587 -0.00044 1.93896 D90 -2.28825 -0.00004 0.00534 -0.00577 -0.00043 -2.28868 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.066091 0.001800 NO RMS Displacement 0.016266 0.001200 NO Predicted change in Energy=-4.914298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093182 -0.062240 -0.059208 2 8 0 -0.217397 -0.149289 1.271231 3 6 0 1.412656 -0.034954 -0.486245 4 6 0 1.924490 0.613614 -1.613208 5 6 0 3.291351 0.609342 -1.895402 6 6 0 4.178769 -0.054541 -1.056801 7 6 0 3.682646 -0.701655 0.075207 8 6 0 2.322387 -0.680871 0.356641 9 1 0 1.915494 -1.138391 1.250510 10 1 0 4.365294 -1.215869 0.745509 11 1 0 5.241993 -0.060481 -1.274363 12 1 0 3.660463 1.132378 -2.772636 13 1 0 1.261381 1.149832 -2.281366 14 6 0 -0.743917 -1.303195 -0.790660 15 6 0 -1.284150 -2.304149 0.015792 16 6 0 -1.893990 -3.428261 -0.536091 17 6 0 -1.980805 -3.573804 -1.918177 18 6 0 -1.445144 -2.582809 -2.737951 19 6 0 -0.832711 -1.464534 -2.177171 20 1 0 -0.413009 -0.714397 -2.837893 21 1 0 -1.501526 -2.683438 -3.817841 22 1 0 -2.457162 -4.446868 -2.352752 23 1 0 -2.305745 -4.194964 0.114182 24 1 0 -1.199738 -2.144506 1.085515 25 6 0 -0.801407 1.243417 -0.602149 26 6 0 -2.190767 1.342797 0.002648 27 6 0 -2.889024 2.668150 -0.085986 28 6 0 -4.353368 2.669579 0.343325 29 1 0 -4.721968 3.692977 0.408554 30 1 0 -4.950146 2.116318 -0.388560 31 1 0 -4.475702 2.162469 1.303965 32 8 0 -2.365384 3.702710 -0.456398 33 1 0 -2.864184 0.572652 -0.394381 34 1 0 -2.068964 1.081490 1.068474 35 1 0 -0.208510 2.097129 -0.267989 36 1 0 -0.851323 1.287162 -1.695638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339057 0.000000 3 C 1.565457 2.399764 0.000000 4 C 2.634899 3.672831 1.397376 0.000000 5 C 3.908670 4.786899 2.435228 1.395694 0.000000 6 C 4.386891 4.975438 2.824411 2.416153 1.389785 7 C 3.831944 4.116541 2.431578 2.769799 2.398984 8 C 2.527965 2.751283 1.398312 2.390464 2.770423 9 H 2.628353 2.351165 2.118192 3.357154 3.852832 10 H 4.675086 4.734451 3.410256 3.855914 3.385138 11 H 5.471809 6.024356 3.909680 3.402212 2.153916 12 H 4.783268 5.747463 3.412167 2.151045 1.085978 13 H 2.870879 4.061458 2.156168 1.083365 2.135856 14 C 1.580648 2.420768 2.520300 3.386907 4.600179 15 C 2.539722 2.712473 3.560064 4.632748 5.751201 16 C 3.847132 4.102320 4.738241 5.663720 6.711016 17 C 4.398860 5.000923 5.107785 5.734004 6.730146 18 C 3.918767 4.847981 4.441708 4.778765 5.773569 19 C 2.645581 3.741652 3.153507 3.498416 4.624743 20 H 2.872053 4.152410 3.053677 2.954212 4.045104 21 H 4.793896 5.828340 5.158144 5.241044 6.124528 22 H 5.483950 6.051362 6.158273 6.734558 7.669409 23 H 4.690938 4.697600 5.611836 6.633338 7.645081 24 H 2.621199 2.231675 3.707457 4.964990 6.053051 25 C 1.581489 2.406294 2.559247 2.974795 4.338805 26 C 2.525435 2.780254 3.888686 4.480853 5.847579 27 C 3.908002 4.113100 5.096218 5.451921 6.760897 28 C 5.076816 5.090510 6.422595 6.889594 8.227892 29 H 5.978806 5.983176 7.234069 7.599040 8.889899 30 H 5.333356 5.503344 6.717348 7.142724 8.512569 31 H 5.100398 4.845458 6.535005 7.202174 8.542557 32 O 4.415372 4.736712 5.314566 5.411445 6.605929 33 H 2.862496 3.209509 4.320763 4.941520 6.336011 34 H 2.546272 2.232539 3.973069 4.833011 6.143327 35 H 2.172502 2.723173 2.687303 2.925768 4.136546 36 H 2.252459 3.356720 2.887252 2.857551 4.202511 6 7 8 9 10 6 C 0.000000 7 C 1.395112 0.000000 8 C 2.415836 1.389223 0.000000 9 H 3.408934 2.166771 1.083461 0.000000 10 H 2.152161 1.086153 2.147302 2.502508 0.000000 11 H 1.085271 2.159631 3.401346 4.313057 2.486645 12 H 2.149769 3.387385 3.856254 4.938321 4.288169 13 H 3.385444 3.852787 3.381759 4.258871 4.938906 14 C 5.085549 4.550389 3.332538 3.356487 5.335867 15 C 6.004555 5.219251 3.969675 3.622326 5.799402 16 C 6.966457 6.237542 5.111063 4.790367 6.761347 17 C 7.146155 6.655636 5.662272 5.581484 7.275167 18 C 6.391150 6.143845 5.233370 5.411844 6.911165 19 C 5.325246 5.103297 4.121769 4.405451 5.968513 20 H 4.969117 5.026003 4.205778 4.724059 5.993698 21 H 6.841066 6.779301 6.004905 6.304869 7.576113 22 H 8.062729 7.590708 6.660903 6.561222 8.159931 23 H 7.782237 6.932932 5.816119 5.334110 7.333235 24 H 6.155145 5.190396 3.883149 3.277829 5.652216 25 C 5.166581 4.934455 3.792131 4.060407 5.878696 26 C 6.606510 6.219488 4.958741 4.957302 7.076761 27 C 7.636048 7.387044 6.210529 6.273705 8.270557 28 C 9.065238 8.718636 7.469364 7.390687 9.553718 29 H 9.768023 9.490071 8.291935 8.252692 10.333859 30 H 9.407245 9.092917 7.827473 7.772818 9.958263 31 H 9.240575 8.733367 7.429403 7.193465 9.480942 32 O 7.569897 7.500646 6.469313 6.683989 8.422530 33 H 7.101786 6.686206 5.388495 5.336540 7.534156 34 H 6.696382 6.103048 4.785038 4.564747 6.839725 35 H 4.949760 4.805421 3.809579 4.157623 5.737841 36 H 5.245008 5.258152 4.261155 4.713637 6.279925 11 12 13 14 15 11 H 0.000000 12 H 2.483741 0.000000 13 H 4.280676 2.448928 0.000000 14 C 6.132652 5.409142 3.501538 0.000000 15 C 7.020618 6.635831 4.866893 1.394319 0.000000 16 C 7.925228 7.526853 5.827631 2.429687 1.392877 17 C 8.057713 7.396090 5.740767 2.820789 2.416110 18 C 7.295342 6.314352 4.633180 2.433326 2.772485 19 C 6.299877 5.223710 3.351267 1.398688 2.391200 20 H 5.903497 4.473032 2.566837 2.155770 3.380786 21 H 7.669695 6.503771 4.968739 3.412164 3.858478 22 H 8.926381 8.290333 6.719799 3.906151 3.402529 23 H 8.717244 8.503524 6.857833 3.408866 2.151399 24 H 7.169942 7.017467 5.314664 2.106088 1.084858 25 C 6.218899 4.963027 2.661508 2.554227 3.633196 26 C 7.671106 6.479458 4.143825 3.118331 3.757970 27 C 8.658586 7.243789 4.934658 4.568329 5.225871 28 C 10.106487 8.734626 6.381539 5.486073 5.853661 29 H 10.779665 9.324258 7.035888 6.498057 6.923754 30 H 10.459579 8.988579 6.565049 5.435726 5.757044 31 H 10.296741 9.158436 6.840626 5.506769 5.638801 32 O 8.526596 6.948553 4.795947 5.272567 6.121632 33 H 8.178345 6.967095 4.573198 2.858561 3.307677 34 H 7.761641 6.898047 4.724118 3.301340 3.631339 35 H 5.947777 4.708817 2.666765 3.481674 4.539690 36 H 6.254767 4.641131 2.196691 2.745992 4.001731 16 17 18 19 20 16 C 0.000000 17 C 1.392438 0.000000 18 C 2.400926 1.393210 0.000000 19 C 2.770502 2.415412 1.392870 0.000000 20 H 3.854433 3.388225 2.136879 1.084162 0.000000 21 H 3.388019 2.152018 1.086032 2.150543 2.454035 22 H 2.157541 1.085362 2.155754 3.400585 4.283136 23 H 1.086383 2.149862 3.387380 3.856860 4.940803 24 H 2.181654 3.416888 3.856323 3.352937 4.249385 25 C 4.798195 5.131133 4.429002 3.132838 2.997072 26 C 4.810541 5.282672 4.845330 3.804870 3.932066 27 C 6.193457 6.568392 6.057250 5.067599 5.014506 28 C 6.633669 7.051474 6.748305 5.986553 6.090802 29 H 7.720223 8.107636 7.747488 6.957889 6.966455 30 H 6.332788 6.598045 6.315574 5.742378 5.881988 31 H 6.427076 7.036444 6.931021 6.208450 6.475865 32 O 7.146978 7.431847 6.749820 5.657787 5.384618 33 H 4.119303 4.505043 4.178867 3.384575 3.692628 34 H 4.789895 5.531692 5.320255 4.306364 4.607287 35 H 5.782963 6.166330 5.434317 4.089016 3.814565 36 H 4.966581 4.995423 4.051632 2.793574 2.345870 21 22 23 24 25 21 H 0.000000 22 H 2.483829 0.000000 23 H 4.288622 2.484380 0.000000 24 H 4.942107 4.324773 2.524107 0.000000 25 C 5.123576 6.179440 5.687894 3.805903 0.000000 26 C 5.593010 6.256125 5.540077 3.783652 1.518544 27 C 6.670187 7.479853 6.890762 5.233331 2.579619 28 C 7.355481 7.842719 7.167093 5.802727 3.942624 29 H 8.300141 8.888826 8.254962 6.851321 4.732089 30 H 6.833053 7.290296 6.861332 5.864561 4.244951 31 H 7.652545 7.818531 6.822115 5.415690 4.240091 32 O 7.268317 8.367807 7.918482 6.158421 2.918113 33 H 4.917219 5.403375 4.827074 3.513320 2.179023 34 H 6.194573 6.512927 5.367280 3.341092 2.103307 35 H 6.093206 7.226795 6.643409 4.561356 1.091794 36 H 4.548866 5.990794 5.953528 4.430863 1.095502 26 27 28 29 30 26 C 0.000000 27 C 1.500659 0.000000 28 C 2.559932 1.525979 0.000000 29 H 3.477799 2.157434 1.089708 0.000000 30 H 2.892326 2.155062 1.094486 1.781379 0.000000 31 H 2.754309 2.169153 1.093140 1.790213 1.758371 32 O 2.410477 1.217259 2.378865 2.510324 3.033519 33 H 1.097382 2.118215 2.675628 3.719207 2.595029 34 H 1.104129 2.126679 2.875129 3.780713 3.390432 35 H 2.138131 2.746697 4.228623 4.834847 4.743207 36 H 2.163651 2.941145 4.281678 5.019708 4.381359 31 32 33 34 35 31 H 0.000000 32 O 3.150344 0.000000 33 H 2.829998 3.170159 0.000000 34 H 2.648842 3.046948 1.741044 0.000000 35 H 4.547993 2.695457 3.064737 2.505782 0.000000 36 H 4.785385 3.108531 2.501081 3.027419 1.762792 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116723 -0.237239 0.550698 2 8 0 0.120155 -0.353989 1.863456 3 6 0 -1.536387 -0.783741 0.181181 4 6 0 -1.889679 -1.363448 -1.040204 5 6 0 -3.177042 -1.852796 -1.266475 6 6 0 -4.145744 -1.764297 -0.273859 7 6 0 -3.805699 -1.193088 0.952692 8 6 0 -2.518158 -0.721069 1.174899 9 1 0 -2.215317 -0.312020 2.131379 10 1 0 -4.549260 -1.126479 1.741620 11 1 0 -5.147902 -2.142946 -0.447403 12 1 0 -3.418235 -2.308699 -2.222157 13 1 0 -1.155351 -1.458012 -1.831089 14 6 0 -0.081246 1.271606 0.081044 15 6 0 0.125554 2.238140 1.064492 16 6 0 0.189372 3.592701 0.746372 17 6 0 0.050800 4.012066 -0.574164 18 6 0 -0.157188 3.058750 -1.568630 19 6 0 -0.224569 1.706765 -1.240479 20 1 0 -0.399770 0.986861 -2.031965 21 1 0 -0.270944 3.370092 -2.602841 22 1 0 0.102152 5.066286 -0.827134 23 1 0 0.349723 4.326240 1.531507 24 1 0 0.235012 1.864468 2.077065 25 6 0 0.968108 -1.028130 -0.285209 26 6 0 2.350398 -0.674546 0.234629 27 6 0 3.487024 -1.570594 -0.161800 28 6 0 4.879920 -1.066857 0.205218 29 1 0 5.616989 -1.851340 0.035573 30 1 0 5.129061 -0.197309 -0.410993 31 1 0 4.910868 -0.738993 1.247573 32 8 0 3.359535 -2.640836 -0.727529 33 1 0 2.626128 0.358886 -0.010805 34 1 0 2.264048 -0.684206 1.335334 35 1 0 0.790755 -2.092982 -0.121960 36 1 0 0.902076 -0.846582 -1.363543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4179800 0.2894708 0.2047493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.2218930054 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.31D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.44D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.000931 0.001713 0.002284 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.759872514 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000265999 0.000667303 0.000394516 2 8 -0.000408391 -0.000346072 -0.000048002 3 6 0.000288917 -0.000288703 0.000000716 4 6 -0.000057836 -0.000286406 -0.000269318 5 6 -0.000081363 -0.000073584 -0.000123621 6 6 -0.000003623 -0.000007948 0.000174855 7 6 -0.000024456 -0.000135873 -0.000295494 8 6 -0.000075813 -0.000209769 -0.000072668 9 1 0.000007323 0.000401775 0.000147630 10 1 -0.000036489 -0.000008933 0.000008377 11 1 -0.000007099 0.000074778 0.000005416 12 1 0.000047050 0.000034958 0.000033925 13 1 -0.000257373 -0.000093321 -0.000157330 14 6 0.000285461 0.000144981 -0.000212276 15 6 0.000002780 -0.000277274 0.000050266 16 6 0.000031409 0.000108765 0.000072215 17 6 0.000016852 0.000028673 -0.000073643 18 6 -0.000047734 -0.000073885 0.000006471 19 6 0.000248961 0.000107305 0.000280803 20 1 0.000356603 0.000315126 -0.000119833 21 1 0.000009612 0.000033292 0.000008470 22 1 0.000008059 0.000009924 0.000000150 23 1 0.000020957 0.000006708 0.000010260 24 1 -0.000084820 0.000085521 0.000055884 25 6 -0.000029712 -0.000185269 0.000069742 26 6 0.000124347 -0.000059397 0.000066163 27 6 0.000030381 0.000008780 -0.000218239 28 6 0.000033775 -0.000006673 0.000143976 29 1 0.000006456 0.000000953 0.000001120 30 1 0.000027063 0.000053978 -0.000056753 31 1 -0.000028271 -0.000041234 -0.000033952 32 8 -0.000039510 -0.000007241 0.000027523 33 1 0.000038529 -0.000077251 0.000079080 34 1 -0.000008929 -0.000031849 -0.000128155 35 1 0.000187415 0.000026333 0.000002526 36 1 -0.000314531 0.000101526 0.000169200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667303 RMS 0.000161685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363121 RMS 0.000241152 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 5.06D-06 DEPred=-4.91D-06 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.78D-02 DXMaxT set to 7.28D-01 ITU= -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00299 0.00413 0.00481 0.00546 Eigenvalues --- 0.00577 0.01335 0.01396 0.01994 0.02111 Eigenvalues --- 0.02167 0.02185 0.02198 0.02203 0.02209 Eigenvalues --- 0.02210 0.02226 0.02234 0.02235 0.02240 Eigenvalues --- 0.02250 0.02257 0.02271 0.02590 0.02788 Eigenvalues --- 0.03532 0.03670 0.04933 0.05255 0.05805 Eigenvalues --- 0.07164 0.07223 0.07414 0.07711 0.08732 Eigenvalues --- 0.10087 0.11899 0.13183 0.13811 0.15407 Eigenvalues --- 0.15979 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16023 0.16039 Eigenvalues --- 0.16348 0.17937 0.20500 0.20761 0.21830 Eigenvalues --- 0.21985 0.22003 0.22027 0.22261 0.22982 Eigenvalues --- 0.23406 0.24121 0.24893 0.25012 0.25642 Eigenvalues --- 0.27425 0.27980 0.28633 0.30342 0.30828 Eigenvalues --- 0.31147 0.34069 0.34247 0.34359 0.34393 Eigenvalues --- 0.34682 0.34762 0.35018 0.35501 0.35558 Eigenvalues --- 0.35561 0.35580 0.35587 0.35594 0.35608 Eigenvalues --- 0.35630 0.36070 0.36111 0.38963 0.42410 Eigenvalues --- 0.42517 0.42770 0.42871 0.44644 0.46538 Eigenvalues --- 0.46886 0.47145 0.47311 0.47324 0.47904 Eigenvalues --- 0.48086 1.00038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.92429447D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42750 0.57250 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12684368 RMS(Int)= 0.01727121 Iteration 2 RMS(Cart)= 0.05894752 RMS(Int)= 0.00135826 Iteration 3 RMS(Cart)= 0.00231944 RMS(Int)= 0.00002146 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00002140 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53045 0.00001 -0.00150 -0.00319 -0.00469 2.52576 R2 2.95828 -0.00005 0.00065 0.00461 0.00525 2.96354 R3 2.98699 -0.00077 0.00076 0.00268 0.00344 2.99043 R4 2.98858 -0.00023 0.00045 0.00390 0.00435 2.99293 R5 2.64066 0.00000 0.00000 0.00316 0.00318 2.64383 R6 2.64243 -0.00022 -0.00009 -0.00431 -0.00438 2.63804 R7 2.63748 -0.00005 0.00016 -0.00415 -0.00399 2.63349 R8 2.04726 0.00021 -0.00013 0.00145 0.00132 2.04858 R9 2.62631 0.00006 -0.00004 0.00410 0.00405 2.63037 R10 2.05220 0.00001 0.00002 -0.00002 0.00000 2.05220 R11 2.63638 -0.00003 0.00005 -0.00400 -0.00396 2.63242 R12 2.05086 -0.00001 0.00005 0.00014 0.00018 2.05105 R13 2.62525 -0.00002 0.00008 0.00420 0.00427 2.62952 R14 2.05253 -0.00001 0.00003 0.00040 0.00043 2.05296 R15 2.04744 -0.00005 -0.00006 0.00042 0.00036 2.04780 R16 2.63488 0.00005 -0.00005 0.00158 0.00153 2.63641 R17 2.64314 -0.00035 0.00011 -0.00060 -0.00048 2.64265 R18 2.63216 -0.00011 -0.00002 -0.00069 -0.00071 2.63145 R19 2.05008 0.00006 0.00000 -0.00066 -0.00066 2.04943 R20 2.63133 0.00017 0.00009 0.00035 0.00044 2.63177 R21 2.05297 -0.00001 0.00002 0.00010 0.00012 2.05309 R22 2.63278 0.00005 -0.00007 -0.00060 -0.00067 2.63211 R23 2.05104 -0.00001 0.00003 -0.00002 0.00001 2.05105 R24 2.63214 -0.00001 0.00018 0.00069 0.00087 2.63301 R25 2.05230 -0.00001 0.00005 -0.00009 -0.00004 2.05226 R26 2.04877 0.00043 -0.00021 0.00063 0.00041 2.04918 R27 2.86963 -0.00023 -0.00017 0.00087 0.00071 2.87034 R28 2.06319 0.00012 -0.00012 0.00000 -0.00012 2.06308 R29 2.07020 -0.00015 -0.00001 -0.00040 -0.00041 2.06979 R30 2.83584 0.00000 -0.00015 -0.00069 -0.00083 2.83500 R31 2.07375 0.00000 0.00005 -0.00030 -0.00025 2.07350 R32 2.08650 -0.00012 0.00026 0.00083 0.00109 2.08759 R33 2.88368 -0.00002 0.00005 0.00075 0.00080 2.88448 R34 2.30029 -0.00003 0.00005 0.00026 0.00031 2.30060 R35 2.05925 -0.00000 0.00002 0.00010 0.00013 2.05938 R36 2.06828 -0.00000 0.00001 0.00061 0.00062 2.06890 R37 2.06574 -0.00001 -0.00001 -0.00035 -0.00036 2.06537 A1 1.94056 0.00063 0.00011 0.02070 0.02084 1.96140 A2 1.95040 0.00031 -0.00138 0.00126 -0.00009 1.95031 A3 1.93182 -0.00041 0.00018 -0.00015 0.00007 1.93189 A4 1.85820 -0.00136 0.00004 -0.01158 -0.01157 1.84663 A5 1.89940 0.00050 0.00029 -0.01467 -0.01439 1.88501 A6 1.88066 0.00031 0.00081 0.00311 0.00379 1.88446 A7 2.19004 -0.00060 0.00117 -0.00534 -0.00426 2.18578 A8 2.04129 0.00039 -0.00112 0.00371 0.00249 2.04379 A9 2.05131 0.00021 -0.00001 0.00231 0.00225 2.05356 A10 2.11807 -0.00007 -0.00001 -0.00037 -0.00036 2.11771 A11 2.09778 -0.00010 0.00022 0.00018 0.00039 2.09817 A12 2.06719 0.00018 -0.00023 0.00019 -0.00005 2.06714 A13 2.09994 -0.00008 -0.00001 -0.00118 -0.00119 2.09875 A14 2.08831 0.00008 0.00001 0.00160 0.00161 2.08992 A15 2.09492 -0.00000 -0.00001 -0.00042 -0.00042 2.09450 A16 2.07614 0.00005 -0.00000 0.00089 0.00088 2.07702 A17 2.10274 -0.00006 0.00002 -0.00158 -0.00155 2.10118 A18 2.10425 0.00001 -0.00002 0.00068 0.00066 2.10492 A19 2.10092 0.00004 -0.00003 0.00064 0.00061 2.10153 A20 2.09075 0.00002 -0.00007 -0.00056 -0.00064 2.09011 A21 2.09146 -0.00006 0.00010 -0.00013 -0.00004 2.09143 A22 2.11978 -0.00014 0.00005 -0.00238 -0.00232 2.11747 A23 2.03537 -0.00001 -0.00046 -0.01671 -0.01718 2.01818 A24 2.12767 0.00014 0.00040 0.01893 0.01932 2.14699 A25 2.04369 0.00075 -0.00132 -0.00141 -0.00272 2.04096 A26 2.18392 -0.00113 0.00151 0.00363 0.00513 2.18905 A27 2.05550 0.00038 -0.00019 -0.00220 -0.00239 2.05311 A28 2.11745 -0.00024 0.00017 0.00103 0.00119 2.11864 A29 2.02031 0.00010 -0.00016 -0.00111 -0.00127 2.01904 A30 2.14542 0.00015 -0.00001 0.00009 0.00007 2.14549 A31 2.10009 -0.00002 0.00001 0.00057 0.00059 2.10068 A32 2.09248 -0.00001 0.00004 -0.00123 -0.00119 2.09129 A33 2.09061 0.00003 -0.00005 0.00066 0.00061 2.09122 A34 2.07798 0.00007 -0.00008 -0.00110 -0.00118 2.07679 A35 2.10466 -0.00003 0.00005 0.00039 0.00044 2.10510 A36 2.10055 -0.00004 0.00003 0.00071 0.00074 2.10129 A37 2.09813 -0.00006 0.00003 0.00035 0.00038 2.09850 A38 2.09348 0.00006 -0.00007 0.00128 0.00121 2.09470 A39 2.09157 -0.00000 0.00004 -0.00163 -0.00159 2.08998 A40 2.11721 -0.00013 0.00006 0.00135 0.00141 2.11862 A41 2.09409 -0.00012 0.00032 0.00216 0.00248 2.09657 A42 2.07185 0.00025 -0.00038 -0.00350 -0.00388 2.06797 A43 1.90395 -0.00027 -0.00096 0.00061 -0.00036 1.90359 A44 1.87265 -0.00003 -0.00009 -0.00182 -0.00191 1.87074 A45 1.97801 0.00030 0.00033 -0.00004 0.00029 1.97830 A46 1.90052 0.00020 0.00009 0.00542 0.00551 1.90603 A47 1.93183 -0.00015 0.00054 -0.00188 -0.00134 1.93049 A48 1.87446 -0.00003 0.00008 -0.00202 -0.00194 1.87252 A49 2.04878 -0.00007 0.00042 0.00265 0.00306 2.05185 A50 1.95134 -0.00001 -0.00003 0.00019 0.00016 1.95150 A51 1.84215 0.00001 -0.00076 -0.00361 -0.00436 1.83779 A52 1.88906 0.00007 -0.00001 0.00078 0.00077 1.88982 A53 1.89374 0.00006 0.00010 -0.00117 -0.00107 1.89268 A54 1.82436 -0.00005 0.00025 0.00079 0.00104 1.82539 A55 2.01608 -0.00002 -0.00005 -0.00096 -0.00101 2.01508 A56 2.17540 0.00005 0.00016 0.00078 0.00094 2.17633 A57 2.09165 -0.00003 -0.00011 0.00014 0.00002 2.09167 A58 1.92017 -0.00001 0.00003 0.00050 0.00053 1.92071 A59 1.91201 -0.00008 -0.00002 -0.00271 -0.00272 1.90929 A60 1.93284 0.00006 -0.00001 0.00280 0.00279 1.93563 A61 1.90745 -0.00000 -0.00002 -0.00217 -0.00219 1.90525 A62 1.92326 0.00001 0.00000 0.00133 0.00132 1.92459 A63 1.86725 0.00002 0.00001 0.00013 0.00015 1.86739 D1 -2.61308 -0.00059 -0.00334 -0.29345 -0.29677 -2.90985 D2 0.49226 -0.00037 -0.00203 -0.27025 -0.27228 0.21999 D3 1.54192 -0.00047 -0.00174 -0.29979 -0.30144 1.24047 D4 -1.63592 -0.00025 -0.00043 -0.27659 -0.27695 -1.91288 D5 -0.48085 -0.00037 -0.00285 -0.29012 -0.29304 -0.77388 D6 2.62450 -0.00015 -0.00154 -0.26692 -0.26855 2.35595 D7 -0.04502 0.00008 0.00931 -0.04755 -0.03824 -0.08326 D8 3.08237 0.00018 0.00953 -0.04586 -0.03633 3.04604 D9 2.07691 0.00015 0.00865 -0.02889 -0.02023 2.05668 D10 -1.07887 0.00025 0.00887 -0.02720 -0.01833 -1.09720 D11 -2.17095 0.00019 0.00941 -0.05022 -0.04082 -2.21177 D12 0.95645 0.00029 0.00963 -0.04854 -0.03891 0.91754 D13 -0.83735 0.00012 0.00721 0.00506 0.01227 -0.82508 D14 1.21888 0.00019 0.00675 0.01080 0.01755 1.23643 D15 -2.99813 0.00031 0.00699 0.00707 0.01407 -2.98406 D16 -2.97488 -0.00073 0.00677 -0.01093 -0.00417 -2.97905 D17 -0.91865 -0.00066 0.00631 -0.00520 0.00111 -0.91754 D18 1.14753 -0.00054 0.00655 -0.00892 -0.00238 1.14516 D19 1.30006 0.00045 0.00614 0.00855 0.01469 1.31475 D20 -2.92690 0.00052 0.00568 0.01429 0.01997 -2.90693 D21 -0.86072 0.00064 0.00592 0.01056 0.01648 -0.84423 D22 3.11401 0.00016 0.00134 0.03052 0.03185 -3.13733 D23 -0.00822 0.00006 0.00223 0.03045 0.03267 0.02445 D24 0.00885 -0.00006 0.00005 0.00718 0.00724 0.01608 D25 -3.11338 -0.00016 0.00094 0.00711 0.00806 -3.10532 D26 -3.12916 -0.00016 -0.00158 -0.02794 -0.02959 3.12443 D27 -0.01602 -0.00031 -0.00186 -0.03376 -0.03562 -0.05164 D28 -0.02085 0.00003 -0.00035 -0.00680 -0.00715 -0.02800 D29 3.09229 -0.00013 -0.00063 -0.01263 -0.01318 3.07911 D30 0.00741 0.00003 0.00027 -0.00300 -0.00274 0.00468 D31 -3.12894 0.00003 0.00048 -0.00246 -0.00198 -3.13092 D32 3.12997 0.00012 -0.00060 -0.00294 -0.00354 3.12643 D33 -0.00639 0.00013 -0.00039 -0.00240 -0.00279 -0.00917 D34 -0.01194 0.00004 -0.00028 -0.00174 -0.00202 -0.01396 D35 3.14038 0.00004 0.00003 -0.00054 -0.00050 3.13988 D36 3.12440 0.00004 -0.00049 -0.00227 -0.00277 3.12163 D37 -0.00647 0.00003 -0.00019 -0.00107 -0.00125 -0.00772 D38 0.00013 -0.00008 -0.00002 0.00209 0.00208 0.00221 D39 -3.13048 0.00002 0.00025 0.00734 0.00761 -3.12287 D40 3.13098 -0.00007 -0.00033 0.00087 0.00055 3.13153 D41 0.00038 0.00002 -0.00006 0.00612 0.00607 0.00645 D42 0.01670 0.00004 0.00035 0.00228 0.00260 0.01930 D43 -3.09493 0.00020 0.00066 0.00901 0.00971 -3.08522 D44 -3.13589 -0.00005 0.00007 -0.00298 -0.00293 -3.13881 D45 0.03567 0.00011 0.00038 0.00376 0.00418 0.03985 D46 3.12737 0.00003 0.00032 0.00097 0.00129 3.12866 D47 -0.01033 0.00009 0.00157 -0.00024 0.00133 -0.00899 D48 -0.00110 -0.00005 0.00010 -0.00064 -0.00053 -0.00163 D49 -3.13880 0.00002 0.00135 -0.00184 -0.00049 -3.13928 D50 -3.12197 -0.00006 -0.00004 -0.00103 -0.00107 -3.12304 D51 0.02824 0.00001 -0.00028 -0.00157 -0.00185 0.02640 D52 0.00534 0.00005 0.00017 0.00067 0.00084 0.00618 D53 -3.12763 0.00012 -0.00006 0.00013 0.00007 -3.12756 D54 -0.00368 0.00002 -0.00036 0.00052 0.00016 -0.00352 D55 3.13975 0.00002 0.00032 -0.00186 -0.00153 3.13821 D56 3.13373 -0.00005 -0.00170 0.00181 0.00011 3.13384 D57 -0.00603 -0.00005 -0.00102 -0.00057 -0.00159 -0.00761 D58 0.00424 0.00001 0.00032 -0.00041 -0.00009 0.00416 D59 -3.13907 -0.00001 0.00048 -0.00124 -0.00075 -3.13983 D60 -3.13919 0.00001 -0.00035 0.00196 0.00161 -3.13758 D61 0.00069 -0.00001 -0.00019 0.00113 0.00094 0.00163 D62 -0.00006 -0.00001 -0.00005 0.00044 0.00039 0.00033 D63 3.13757 -0.00003 0.00010 0.00116 0.00125 3.13882 D64 -3.13994 0.00000 -0.00021 0.00127 0.00106 -3.13888 D65 -0.00231 -0.00002 -0.00006 0.00198 0.00192 -0.00039 D66 -0.00483 -0.00002 -0.00020 -0.00059 -0.00079 -0.00562 D67 3.12825 -0.00009 0.00003 -0.00003 -0.00000 3.12825 D68 3.14073 0.00000 -0.00035 -0.00131 -0.00166 3.13907 D69 -0.00938 -0.00007 -0.00011 -0.00076 -0.00087 -0.01025 D70 2.86567 -0.00004 -0.00421 -0.00180 -0.00601 2.85967 D71 -1.21960 -0.00002 -0.00389 0.00180 -0.00209 -1.22169 D72 0.75372 -0.00008 -0.00402 0.00082 -0.00320 0.75052 D73 0.82708 0.00004 -0.00361 -0.00300 -0.00661 0.82046 D74 3.02499 0.00007 -0.00329 0.00060 -0.00269 3.02229 D75 -1.28488 0.00001 -0.00343 -0.00038 -0.00381 -1.28868 D76 -1.22966 0.00004 -0.00409 -0.00272 -0.00681 -1.23647 D77 0.96825 0.00007 -0.00377 0.00088 -0.00289 0.96536 D78 2.94157 0.00001 -0.00390 -0.00010 -0.00400 2.93757 D79 2.98842 -0.00001 0.00095 -0.01822 -0.01726 2.97116 D80 -0.16472 -0.00004 0.00062 -0.02202 -0.02139 -0.18611 D81 0.76017 0.00000 0.00066 -0.02135 -0.02070 0.73947 D82 -2.39297 -0.00003 0.00033 -0.02516 -0.02483 -2.41780 D83 -1.20992 -0.00000 0.00032 -0.02208 -0.02176 -1.23168 D84 1.92012 -0.00003 -0.00001 -0.02588 -0.02589 1.89423 D85 2.97237 -0.00002 -0.00004 -0.03240 -0.03244 2.93994 D86 -1.21358 -0.00008 -0.00006 -0.03646 -0.03652 -1.25010 D87 0.84195 -0.00007 -0.00006 -0.03628 -0.03634 0.80562 D88 -0.15827 0.00001 0.00027 -0.02879 -0.02853 -0.18679 D89 1.93896 -0.00005 0.00025 -0.03286 -0.03261 1.90636 D90 -2.28868 -0.00004 0.00025 -0.03267 -0.03243 -2.32111 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.938038 0.001800 NO RMS Displacement 0.181251 0.001200 NO Predicted change in Energy=-5.234575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106411 -0.091149 -0.031798 2 8 0 -0.258942 -0.220235 1.289754 3 6 0 1.402352 -0.057153 -0.458227 4 6 0 1.876964 0.327774 -1.716771 5 6 0 3.239287 0.322633 -2.010246 6 6 0 4.162480 -0.075288 -1.047520 7 6 0 3.704308 -0.450213 0.213437 8 6 0 2.343526 -0.429089 0.503361 9 1 0 1.945010 -0.662853 1.483583 10 1 0 4.415512 -0.746138 0.979489 11 1 0 5.223901 -0.081677 -1.274163 12 1 0 3.579980 0.635990 -2.992635 13 1 0 1.184916 0.656707 -2.483625 14 6 0 -0.749090 -1.305181 -0.817475 15 6 0 -1.269013 -2.349227 -0.051945 16 6 0 -1.869350 -3.455799 -0.647053 17 6 0 -1.968051 -3.542398 -2.033523 18 6 0 -1.453274 -2.509081 -2.812816 19 6 0 -0.849554 -1.408325 -2.208474 20 1 0 -0.447216 -0.626148 -2.842671 21 1 0 -1.518941 -2.560651 -3.895613 22 1 0 -2.436616 -4.402241 -2.501653 23 1 0 -2.263012 -4.255922 -0.026404 24 1 0 -1.176220 -2.235610 1.022598 25 6 0 -0.790717 1.241199 -0.546546 26 6 0 -2.185137 1.344125 0.046845 27 6 0 -2.863750 2.681162 -0.002881 28 6 0 -4.338784 2.683245 0.389769 29 1 0 -4.688825 3.706808 0.521675 30 1 0 -4.925650 2.201570 -0.399026 31 1 0 -4.499625 2.107198 1.304557 32 8 0 -2.317583 3.724416 -0.311818 33 1 0 -2.865870 0.596616 -0.379525 34 1 0 -2.074102 1.047717 1.105236 35 1 0 -0.184760 2.074938 -0.186582 36 1 0 -0.830045 1.315083 -1.638629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336573 0.000000 3 C 1.568236 2.417009 0.000000 4 C 2.635984 3.728485 1.399056 0.000000 5 C 3.908858 4.839660 2.434611 1.393584 0.000000 6 C 4.388094 5.003282 2.822392 2.415354 1.391930 7 C 3.835446 4.113234 2.429944 2.769504 2.399646 8 C 2.530374 2.726697 1.395993 2.391549 2.772308 9 H 2.613724 2.256299 2.105226 3.350856 3.853982 10 H 4.679690 4.714166 3.408938 3.855818 3.385896 11 H 5.473188 6.054291 3.907760 3.400815 2.154989 12 H 4.783803 5.814576 3.412584 2.150137 1.085980 13 H 2.870239 4.134265 2.158497 1.084063 2.134510 14 C 1.582466 2.420283 2.513033 3.220471 4.469858 15 C 2.539875 2.711644 3.543285 4.453668 5.594511 16 C 3.848033 4.100428 4.721280 5.430892 6.498693 17 C 4.402695 5.000199 5.097853 5.464678 6.485012 18 C 3.923582 4.847301 4.439667 4.509938 5.539210 19 C 2.650497 3.741388 3.155965 3.269513 4.444562 20 H 2.881559 4.156579 3.070868 2.753076 3.896591 21 H 4.798203 5.826936 5.159174 4.962109 5.874408 22 H 5.487763 6.050306 6.147605 6.449500 7.401472 23 H 4.690020 4.694182 5.590262 6.403672 7.427926 24 H 2.618196 2.230361 3.686130 4.837046 5.936283 25 C 1.583791 2.406361 2.550112 3.052916 4.384874 26 C 2.527310 2.775297 3.884424 4.543564 5.890623 27 C 3.910175 4.107802 5.089729 5.563293 6.843920 28 C 5.078185 5.087757 6.417906 6.972896 8.292148 29 H 5.977401 5.969546 7.227036 7.716093 8.984332 30 H 5.349437 5.522253 6.719296 7.177960 8.531859 31 H 5.091061 4.837412 6.528795 7.277064 8.606007 32 O 4.418849 4.728985 5.306563 5.577212 6.733171 33 H 2.865056 3.201533 4.318718 4.935076 6.325129 34 H 2.541981 2.221836 3.968739 4.908459 6.201942 35 H 2.173023 2.729998 2.671802 3.105602 4.256809 36 H 2.254561 3.355412 2.874017 2.882496 4.205059 6 7 8 9 10 6 C 0.000000 7 C 1.393019 0.000000 8 C 2.416401 1.391484 0.000000 9 H 3.415975 2.180279 1.083650 0.000000 10 H 2.150076 1.086379 2.149498 2.522782 0.000000 11 H 1.085368 2.158225 3.402476 4.323662 2.484743 12 H 2.151440 3.387358 3.858134 4.939296 4.287908 13 H 3.385867 3.853148 3.382812 4.249438 4.939421 14 C 5.068439 4.650430 3.475114 3.600782 5.496792 15 C 5.971858 5.330160 4.128649 3.941022 5.995630 16 C 6.926124 6.390591 5.313450 5.185508 7.034728 17 C 7.111713 6.840036 5.892213 5.997821 7.592575 18 C 6.369953 6.324381 5.453356 5.780652 7.206400 19 C 5.314630 5.246074 4.302176 4.690054 6.190519 20 H 4.977480 5.158090 4.361537 4.943740 6.186229 21 H 6.824017 6.972845 6.230023 6.673556 7.891566 22 H 8.024032 7.791096 6.904042 7.004554 8.510998 23 H 7.733519 7.081656 6.012112 5.735648 7.611379 24 H 6.119975 5.259461 3.990205 3.525358 5.786869 25 C 5.149590 4.862479 3.703465 3.902697 5.777812 26 C 6.595802 6.158974 4.884822 4.811475 6.986243 27 C 7.619528 7.279539 6.086516 6.042863 8.105498 28 C 9.052446 8.633711 7.372435 7.202699 9.420517 29 H 9.752549 9.371260 8.158428 8.001686 10.145308 30 H 9.391417 9.048935 7.783032 7.678223 9.891743 31 H 9.237292 8.662298 7.341893 7.017019 9.366262 32 O 7.547862 7.346195 6.296194 6.375052 8.184613 33 H 7.091923 6.679423 5.382320 5.310556 7.527844 34 H 6.692567 6.035654 4.696664 4.384343 6.734153 35 H 4.925766 4.654164 3.624693 3.849788 5.520932 36 H 5.216114 5.206416 4.207352 4.621836 6.214422 11 12 13 14 15 11 H 0.000000 12 H 2.484083 0.000000 13 H 4.280351 2.448642 0.000000 14 C 6.114094 5.219225 3.219540 0.000000 15 C 6.985237 6.408737 4.579353 1.395130 0.000000 16 C 7.879859 7.206919 5.441897 2.430881 1.392501 17 C 8.017319 7.011381 5.270320 2.823079 2.416394 18 C 7.269416 5.937798 4.134081 2.434468 2.771627 19 C 6.286477 4.941144 2.911895 1.398432 2.389950 20 H 5.909165 4.223006 2.106771 2.157228 3.381199 21 H 7.647433 6.085464 4.433503 3.412303 3.857583 22 H 8.880176 7.862840 6.221637 3.908449 3.402826 23 H 8.662280 8.177400 6.485373 3.409490 2.150388 24 H 7.132748 6.854897 5.121919 2.105708 1.084510 25 C 6.201215 5.045059 2.827903 2.561091 3.655757 26 C 7.659753 6.555643 4.270021 3.134981 3.806559 27 C 8.640576 7.392092 5.161804 4.585443 5.277349 28 C 10.092493 8.850917 6.547863 5.500080 5.911377 29 H 10.762889 9.494916 7.268822 6.514205 6.978518 30 H 10.439946 9.029041 6.638612 5.469557 5.848180 31 H 10.295044 9.268783 6.983428 5.496714 5.668922 32 O 8.502143 7.176796 5.137615 5.292703 6.168969 33 H 8.167304 6.955492 4.565054 2.879130 3.366786 34 H 7.758732 6.995049 4.863539 3.314906 3.677834 35 H 5.923465 4.910985 3.027177 3.484494 4.557079 36 H 6.223667 4.662919 2.282005 2.747114 4.017142 16 17 18 19 20 16 C 0.000000 17 C 1.392673 0.000000 18 C 2.399985 1.392853 0.000000 19 C 2.769507 2.415763 1.393330 0.000000 20 H 3.853587 3.387060 2.135060 1.084381 0.000000 21 H 3.387804 2.152419 1.086011 2.149970 2.449405 22 H 2.158027 1.085370 2.155885 3.401213 4.281692 23 H 1.086449 2.150498 3.386920 3.855918 4.940014 24 H 2.181061 3.416807 3.855120 3.351260 4.249955 25 C 4.820305 5.145873 4.431654 3.128169 2.979458 26 C 4.860091 5.315370 4.853914 3.800819 3.905336 27 C 6.250287 6.607457 6.068262 5.064142 4.984210 28 C 6.697833 7.088818 6.748553 5.972147 6.045251 29 H 7.785776 8.153688 7.760470 6.954013 6.934305 30 H 6.434929 6.664243 6.330403 5.737595 5.832989 31 H 6.455545 7.033461 6.895147 6.166304 6.410359 32 O 7.201999 7.476164 6.771891 5.665460 5.369441 33 H 4.181709 4.546781 4.190666 3.380883 3.662257 34 H 4.836744 5.561673 5.327980 4.302596 4.586344 35 H 5.799908 6.176227 5.433181 4.082049 3.797309 36 H 4.982438 5.004610 4.048624 2.782455 2.316172 21 22 23 24 25 21 H 0.000000 22 H 2.485298 0.000000 23 H 4.289331 2.485639 0.000000 24 H 4.940841 4.324723 2.522535 0.000000 25 C 5.118655 6.195146 5.714590 3.833931 0.000000 26 C 5.588745 6.291168 5.601067 3.845063 1.518918 27 C 6.666220 7.523357 6.963087 5.298492 2.581963 28 C 7.335834 7.885599 7.254934 5.881957 3.942709 29 H 8.297087 8.942574 8.342064 6.921102 4.734508 30 H 6.819863 7.363874 6.994832 5.980619 4.247557 31 H 7.597043 7.817674 6.874823 5.475811 4.234682 32 O 7.278976 8.417369 7.985626 6.213315 2.924514 33 H 4.913800 5.447591 4.902576 3.583625 2.179367 34 H 6.191689 6.545464 5.426313 3.404887 2.100689 35 H 6.084870 7.237697 6.665176 4.585404 1.091733 36 H 4.537606 6.001139 5.974007 4.450774 1.095286 26 27 28 29 30 26 C 0.000000 27 C 1.500219 0.000000 28 C 2.559108 1.526401 0.000000 29 H 3.475081 2.158241 1.089775 0.000000 30 H 2.905929 2.153687 1.094816 1.780314 0.000000 31 H 2.742440 2.171385 1.092949 1.790937 1.758578 32 O 2.410802 1.217423 2.379394 2.513525 3.021370 33 H 1.097251 2.118301 2.667454 3.715996 2.611312 34 H 1.104707 2.125938 2.883683 3.774664 3.424252 35 H 2.142448 2.752861 4.237704 4.842647 4.747337 36 H 2.162855 2.945812 4.277560 5.027668 4.369949 31 32 33 34 35 31 H 0.000000 32 O 3.160597 0.000000 33 H 2.790546 3.176214 0.000000 34 H 2.654316 3.038428 1.742098 0.000000 35 H 4.565370 2.699147 3.067738 2.508703 0.000000 36 H 4.770284 3.126993 2.499224 3.024559 1.761310 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.101921 -0.250372 0.563419 2 8 0 0.160978 -0.394299 1.865954 3 6 0 -1.518295 -0.800804 0.175767 4 6 0 -1.965641 -1.029879 -1.129899 5 6 0 -3.246500 -1.517626 -1.382053 6 6 0 -4.115700 -1.783512 -0.327888 7 6 0 -3.679074 -1.570599 0.977688 8 6 0 -2.393816 -1.096656 1.222061 9 1 0 -1.993213 -0.964261 2.220202 10 1 0 -4.341291 -1.790666 1.810309 11 1 0 -5.114320 -2.161924 -0.521759 12 1 0 -3.563524 -1.695436 -2.405396 13 1 0 -1.308015 -0.846508 -1.971977 14 6 0 -0.097190 1.271299 0.129031 15 6 0 0.067581 2.217065 1.141338 16 6 0 0.101132 3.580728 0.861418 17 6 0 -0.026302 4.033577 -0.449394 18 6 0 -0.192418 3.102691 -1.472085 19 6 0 -0.230110 1.740495 -1.181617 20 1 0 -0.373247 1.041351 -1.998068 21 1 0 -0.296031 3.437538 -2.499977 22 1 0 0.000910 5.095434 -0.672435 23 1 0 0.227539 4.295317 1.669969 24 1 0 0.169758 1.818546 2.144785 25 6 0 0.975734 -1.011933 -0.312411 26 6 0 2.363829 -0.669421 0.200413 27 6 0 3.499619 -1.550156 -0.229637 28 6 0 4.894983 -1.037150 0.116321 29 1 0 5.632695 -1.822672 -0.045991 30 1 0 5.135880 -0.180544 -0.521500 31 1 0 4.936280 -0.686787 1.150766 32 8 0 3.371011 -2.616741 -0.802330 33 1 0 2.633767 0.371470 -0.017852 34 1 0 2.286370 -0.711716 1.301590 35 1 0 0.798918 -2.081484 -0.183272 36 1 0 0.896148 -0.795832 -1.383213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4149706 0.2894588 0.2056532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.3025711964 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.45D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999642 -0.025674 -0.004429 -0.006143 Ang= -3.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.759713570 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 -0.000711653 -0.000855630 -0.001744163 2 8 0.000914546 0.000213760 -0.000616279 3 6 0.000454379 0.000162854 0.000244952 4 6 0.000356652 0.001043655 0.000143614 5 6 -0.000142929 0.000058942 0.000145773 6 6 -0.000046523 -0.000221035 -0.000127511 7 6 0.000111888 0.000454560 0.000634368 8 6 -0.000681174 0.001276823 -0.000454435 9 1 0.000301809 -0.001438016 0.000286122 10 1 -0.000075121 -0.000044488 -0.000037569 11 1 -0.000047910 -0.000053206 0.000015465 12 1 0.000002291 -0.000048503 0.000012030 13 1 0.000894173 0.000014388 0.000449421 14 6 -0.000205557 -0.000176658 0.001017251 15 6 0.000112078 0.000194781 -0.000226492 16 6 0.000181006 -0.000098396 0.000189583 17 6 0.000103475 0.000058605 -0.000000672 18 6 -0.000023230 0.000026238 0.000214422 19 6 -0.000585838 0.000129105 -0.000731374 20 1 -0.001166770 -0.000933004 0.000263955 21 1 -0.000036316 -0.000058274 0.000011395 22 1 -0.000047107 0.000063965 0.000012071 23 1 -0.000010782 0.000020838 -0.000084608 24 1 -0.000289599 0.000010627 0.000183717 25 6 0.000065209 0.000182333 -0.000268241 26 6 0.000473062 -0.000111442 0.000305322 27 6 0.000205575 0.000409158 0.000383227 28 6 -0.000025636 -0.000009759 -0.000236863 29 1 0.000058112 -0.000003448 0.000003780 30 1 0.000071847 0.000083503 0.000023955 31 1 0.000044909 -0.000024325 0.000005823 32 8 -0.000232571 -0.000322353 -0.000093010 33 1 0.000118895 -0.000216513 0.000069774 34 1 -0.000323881 -0.000002697 -0.000240137 35 1 -0.000180534 0.000164270 0.000200768 36 1 0.000363222 0.000049342 0.000044564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744163 RMS 0.000425485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605452 RMS 0.000697453 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 10 11 DE= 1.59D-04 DEPred=-5.23D-04 R=-3.04D-01 Trust test=-3.04D-01 RLast= 7.16D-01 DXMaxT set to 3.64D-01 ITU= -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00230 0.00420 0.00524 0.00568 Eigenvalues --- 0.00626 0.01355 0.01430 0.01985 0.02093 Eigenvalues --- 0.02167 0.02181 0.02200 0.02204 0.02209 Eigenvalues --- 0.02212 0.02228 0.02235 0.02240 0.02243 Eigenvalues --- 0.02251 0.02259 0.02331 0.02602 0.02703 Eigenvalues --- 0.03457 0.03656 0.04943 0.05283 0.06335 Eigenvalues --- 0.07036 0.07207 0.07429 0.07709 0.08665 Eigenvalues --- 0.10026 0.11558 0.13290 0.13488 0.15446 Eigenvalues --- 0.15977 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16012 0.16032 0.16099 Eigenvalues --- 0.16336 0.17939 0.20447 0.21146 0.21836 Eigenvalues --- 0.21983 0.22008 0.22043 0.22162 0.22993 Eigenvalues --- 0.23549 0.24632 0.24992 0.25094 0.26101 Eigenvalues --- 0.27742 0.28155 0.28771 0.30398 0.30820 Eigenvalues --- 0.31241 0.34052 0.34279 0.34359 0.34393 Eigenvalues --- 0.34687 0.34785 0.35018 0.35493 0.35561 Eigenvalues --- 0.35580 0.35587 0.35592 0.35608 0.35627 Eigenvalues --- 0.35737 0.36073 0.36164 0.38790 0.42279 Eigenvalues --- 0.42488 0.42668 0.42899 0.43774 0.46577 Eigenvalues --- 0.46853 0.47142 0.47245 0.47329 0.47860 Eigenvalues --- 0.47959 1.00037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.44863019D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44383 0.45461 0.00000 0.00000 0.00000 En-DIIS coefs: 0.10156 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10218857 RMS(Int)= 0.00406183 Iteration 2 RMS(Cart)= 0.00699256 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52576 -0.00073 0.00349 0.00000 0.00349 2.52925 R2 2.96354 0.00076 -0.00308 0.00000 -0.00308 2.96046 R3 2.99043 0.00096 -0.00225 0.00000 -0.00225 2.98818 R4 2.99293 -0.00018 -0.00274 0.00000 -0.00274 2.99019 R5 2.64383 0.00019 -0.00240 0.00000 -0.00240 2.64143 R6 2.63804 0.00003 0.00257 0.00000 0.00257 2.64061 R7 2.63349 -0.00009 0.00264 0.00000 0.00264 2.63614 R8 2.04858 -0.00088 -0.00065 0.00000 -0.00065 2.04793 R9 2.63037 -0.00011 -0.00276 0.00000 -0.00275 2.62761 R10 2.05220 -0.00002 -0.00003 0.00000 -0.00003 2.05217 R11 2.63242 -0.00020 0.00260 0.00000 0.00260 2.63502 R12 2.05105 -0.00005 -0.00014 0.00000 -0.00014 2.05091 R13 2.62952 -0.00024 -0.00280 0.00000 -0.00280 2.62673 R14 2.05296 -0.00006 -0.00036 0.00000 -0.00036 2.05260 R15 2.04780 0.00046 -0.00019 0.00000 -0.00019 2.04761 R16 2.63641 0.00015 -0.00098 0.00000 -0.00098 2.63544 R17 2.64265 0.00076 -0.00003 0.00000 -0.00003 2.64262 R18 2.63145 -0.00020 0.00035 0.00000 0.00035 2.63179 R19 2.04943 0.00016 0.00044 0.00000 0.00044 2.04986 R20 2.63177 -0.00036 -0.00021 0.00000 -0.00021 2.63156 R21 2.05309 -0.00006 -0.00014 0.00000 -0.00014 2.05295 R22 2.63211 -0.00032 0.00033 0.00000 0.00033 2.63244 R23 2.05105 -0.00004 -0.00004 0.00000 -0.00004 2.05101 R24 2.63301 -0.00003 -0.00059 0.00000 -0.00059 2.63243 R25 2.05226 -0.00001 0.00000 0.00000 0.00000 2.05227 R26 2.04918 -0.00126 -0.00008 0.00000 -0.00008 2.04911 R27 2.87034 -0.00028 -0.00079 0.00000 -0.00079 2.86955 R28 2.06308 0.00009 0.00023 0.00000 0.00023 2.06330 R29 2.06979 -0.00005 0.00004 0.00000 0.00004 2.06983 R30 2.83500 0.00006 0.00054 0.00000 0.00054 2.83554 R31 2.07350 0.00005 0.00015 0.00000 0.00015 2.07366 R32 2.08759 -0.00026 -0.00066 0.00000 -0.00066 2.08694 R33 2.88448 -0.00020 -0.00081 0.00000 -0.00081 2.88367 R34 2.30060 -0.00036 -0.00032 0.00000 -0.00032 2.30027 R35 2.05938 -0.00002 -0.00011 0.00000 -0.00011 2.05927 R36 2.06890 -0.00009 -0.00048 0.00000 -0.00048 2.06842 R37 2.06537 0.00001 0.00026 0.00000 0.00026 2.06563 A1 1.96140 -0.00170 -0.01085 0.00000 -0.01086 1.95054 A2 1.95031 -0.00158 0.00037 0.00000 0.00036 1.95067 A3 1.93189 0.00100 0.00037 0.00000 0.00036 1.93225 A4 1.84663 0.00361 0.00521 0.00000 0.00522 1.85185 A5 1.88501 -0.00114 0.00849 0.00000 0.00850 1.89351 A6 1.88446 -0.00005 -0.00295 0.00000 -0.00293 1.88153 A7 2.18578 0.00277 0.00218 0.00000 0.00220 2.18798 A8 2.04379 -0.00232 -0.00155 0.00000 -0.00152 2.04226 A9 2.05356 -0.00045 -0.00087 0.00000 -0.00086 2.05270 A10 2.11771 0.00001 0.00001 0.00000 0.00001 2.11772 A11 2.09817 0.00041 -0.00039 0.00000 -0.00039 2.09778 A12 2.06714 -0.00043 0.00040 0.00000 0.00040 2.06754 A13 2.09875 0.00018 0.00059 0.00000 0.00059 2.09934 A14 2.08992 -0.00008 -0.00092 0.00000 -0.00092 2.08900 A15 2.09450 -0.00011 0.00033 0.00000 0.00033 2.09482 A16 2.07702 -0.00008 -0.00034 0.00000 -0.00034 2.07668 A17 2.10118 0.00006 0.00083 0.00000 0.00082 2.10201 A18 2.10492 0.00002 -0.00048 0.00000 -0.00048 2.10444 A19 2.10153 -0.00013 -0.00041 0.00000 -0.00041 2.10112 A20 2.09011 0.00011 0.00045 0.00000 0.00045 2.09056 A21 2.09143 0.00002 0.00001 0.00000 0.00001 2.09143 A22 2.11747 0.00045 0.00110 0.00000 0.00110 2.11856 A23 2.01818 0.00043 0.01138 0.00000 0.01139 2.02957 A24 2.14699 -0.00086 -0.01237 0.00000 -0.01237 2.13462 A25 2.04096 -0.00255 0.00262 0.00000 0.00262 2.04359 A26 2.18905 0.00333 -0.00470 0.00000 -0.00470 2.18435 A27 2.05311 -0.00078 0.00207 0.00000 0.00207 2.05518 A28 2.11864 0.00057 -0.00113 0.00000 -0.00113 2.11751 A29 2.01904 -0.00014 0.00138 0.00000 0.00138 2.02042 A30 2.14549 -0.00044 -0.00025 0.00000 -0.00025 2.14524 A31 2.10068 -0.00004 -0.00040 0.00000 -0.00039 2.10028 A32 2.09129 0.00008 0.00082 0.00000 0.00082 2.09211 A33 2.09122 -0.00004 -0.00043 0.00000 -0.00043 2.09079 A34 2.07679 -0.00007 0.00091 0.00000 0.00091 2.07770 A35 2.10510 0.00004 -0.00032 0.00000 -0.00032 2.10478 A36 2.10129 0.00003 -0.00059 0.00000 -0.00059 2.10070 A37 2.09850 0.00025 -0.00027 0.00000 -0.00027 2.09824 A38 2.09470 -0.00020 -0.00076 0.00000 -0.00076 2.09394 A39 2.08998 -0.00005 0.00103 0.00000 0.00103 2.09101 A40 2.11862 0.00006 -0.00118 0.00000 -0.00118 2.11744 A41 2.09657 0.00059 -0.00165 0.00000 -0.00165 2.09492 A42 2.06797 -0.00064 0.00282 0.00000 0.00282 2.07079 A43 1.90359 -0.00021 -0.00015 0.00000 -0.00015 1.90345 A44 1.87074 0.00018 0.00182 0.00000 0.00182 1.87256 A45 1.97830 -0.00006 -0.00087 0.00000 -0.00087 1.97744 A46 1.90603 -0.00011 -0.00263 0.00000 -0.00263 1.90340 A47 1.93049 0.00026 0.00007 0.00000 0.00008 1.93057 A48 1.87252 -0.00005 0.00171 0.00000 0.00171 1.87423 A49 2.05185 -0.00038 -0.00231 0.00000 -0.00231 2.04954 A50 1.95150 -0.00008 -0.00018 0.00000 -0.00018 1.95133 A51 1.83779 0.00036 0.00267 0.00000 0.00267 1.84046 A52 1.88982 0.00032 -0.00001 0.00000 -0.00001 1.88981 A53 1.89268 -0.00004 0.00091 0.00000 0.00090 1.89358 A54 1.82539 -0.00017 -0.00082 0.00000 -0.00082 1.82458 A55 2.01508 0.00014 0.00071 0.00000 0.00072 2.01579 A56 2.17633 -0.00004 -0.00061 0.00000 -0.00061 2.17572 A57 2.09167 -0.00010 -0.00007 0.00000 -0.00007 2.09160 A58 1.92071 -0.00006 -0.00043 0.00000 -0.00043 1.92028 A59 1.90929 -0.00003 0.00157 0.00000 0.00157 1.91086 A60 1.93563 -0.00005 -0.00173 0.00000 -0.00173 1.93390 A61 1.90525 0.00003 0.00142 0.00000 0.00142 1.90667 A62 1.92459 0.00005 -0.00079 0.00000 -0.00078 1.92380 A63 1.86739 0.00006 0.00005 0.00000 0.00004 1.86744 D1 -2.90985 0.00104 0.16778 0.00000 0.16778 -2.74207 D2 0.21999 0.00055 0.15537 0.00000 0.15536 0.37535 D3 1.24047 0.00160 0.17034 0.00000 0.17032 1.41080 D4 -1.91288 0.00111 0.15792 0.00000 0.15791 -1.75497 D5 -0.77388 0.00041 0.16704 0.00000 0.16706 -0.60682 D6 2.35595 -0.00009 0.15463 0.00000 0.15465 2.51060 D7 -0.08326 -0.00007 0.03080 0.00000 0.03080 -0.05246 D8 3.04604 -0.00041 0.03027 0.00000 0.03027 3.07631 D9 2.05668 -0.00073 0.02109 0.00000 0.02109 2.07777 D10 -1.09720 -0.00107 0.02055 0.00000 0.02056 -1.07664 D11 -2.21177 -0.00029 0.03209 0.00000 0.03209 -2.17968 D12 0.91754 -0.00062 0.03155 0.00000 0.03156 0.94909 D13 -0.82508 -0.00031 -0.00395 0.00000 -0.00396 -0.82904 D14 1.23643 -0.00046 -0.00614 0.00000 -0.00614 1.23029 D15 -2.98406 -0.00044 -0.00334 0.00000 -0.00334 -2.98740 D16 -2.97905 0.00193 0.00367 0.00000 0.00367 -2.97538 D17 -0.91754 0.00178 0.00148 0.00000 0.00149 -0.91605 D18 1.14516 0.00180 0.00428 0.00000 0.00429 1.14945 D19 1.31475 -0.00168 -0.00520 0.00000 -0.00520 1.30955 D20 -2.90693 -0.00182 -0.00738 0.00000 -0.00738 -2.91431 D21 -0.84423 -0.00181 -0.00458 0.00000 -0.00458 -0.84881 D22 -3.13733 -0.00040 -0.01732 0.00000 -0.01732 3.12853 D23 0.02445 -0.00025 -0.01885 0.00000 -0.01885 0.00561 D24 0.01608 0.00011 -0.00484 0.00000 -0.00484 0.01124 D25 -3.10532 0.00027 -0.00636 0.00000 -0.00636 -3.11169 D26 3.12443 0.00039 0.01600 0.00000 0.01602 3.14045 D27 -0.05164 0.00088 0.01962 0.00000 0.01961 -0.03203 D28 -0.02800 -0.00005 0.00461 0.00000 0.00461 -0.02339 D29 3.07911 0.00044 0.00823 0.00000 0.00821 3.08731 D30 0.00468 -0.00008 0.00168 0.00000 0.00169 0.00636 D31 -3.13092 -0.00004 0.00186 0.00000 0.00186 -3.12906 D32 3.12643 -0.00022 0.00318 0.00000 0.00317 3.12961 D33 -0.00917 -0.00018 0.00335 0.00000 0.00335 -0.00582 D34 -0.01396 -0.00004 0.00180 0.00000 0.00180 -0.01216 D35 3.13988 -0.00004 0.00107 0.00000 0.00107 3.14095 D36 3.12163 -0.00008 0.00162 0.00000 0.00162 3.12325 D37 -0.00772 -0.00007 0.00089 0.00000 0.00089 -0.00683 D38 0.00221 0.00011 -0.00201 0.00000 -0.00201 0.00020 D39 -3.12287 -0.00014 -0.00527 0.00000 -0.00528 -3.12815 D40 3.13153 0.00011 -0.00127 0.00000 -0.00127 3.13026 D41 0.00645 -0.00014 -0.00454 0.00000 -0.00454 0.00191 D42 0.01930 -0.00006 -0.00126 0.00000 -0.00126 0.01804 D43 -3.08522 -0.00061 -0.00555 0.00000 -0.00557 -3.09078 D44 -3.13881 0.00019 0.00201 0.00000 0.00201 -3.13680 D45 0.03985 -0.00036 -0.00228 0.00000 -0.00229 0.03756 D46 3.12866 0.00000 -0.00032 0.00000 -0.00032 3.12834 D47 -0.00899 -0.00000 -0.00003 0.00000 -0.00003 -0.00902 D48 -0.00163 0.00028 0.00022 0.00000 0.00022 -0.00141 D49 -3.13928 0.00028 0.00051 0.00000 0.00051 -3.13877 D50 -3.12304 0.00013 0.00013 0.00000 0.00013 -3.12292 D51 0.02640 -0.00011 0.00133 0.00000 0.00133 0.02772 D52 0.00618 -0.00022 -0.00041 0.00000 -0.00041 0.00578 D53 -3.12756 -0.00046 0.00079 0.00000 0.00079 -3.12677 D54 -0.00352 -0.00015 0.00005 0.00000 0.00005 -0.00347 D55 3.13821 -0.00006 0.00099 0.00000 0.00099 3.13920 D56 3.13384 -0.00015 -0.00025 0.00000 -0.00025 3.13358 D57 -0.00761 -0.00005 0.00069 0.00000 0.00068 -0.00693 D58 0.00416 -0.00005 -0.00015 0.00000 -0.00015 0.00401 D59 -3.13983 0.00010 0.00034 0.00000 0.00034 -3.13948 D60 -3.13758 -0.00014 -0.00109 0.00000 -0.00109 -3.13866 D61 0.00163 0.00001 -0.00059 0.00000 -0.00059 0.00103 D62 0.00033 0.00011 -0.00003 0.00000 -0.00003 0.00030 D63 3.13882 0.00017 -0.00106 0.00000 -0.00106 3.13776 D64 -3.13888 -0.00004 -0.00052 0.00000 -0.00052 -3.13940 D65 -0.00039 0.00002 -0.00155 0.00000 -0.00156 -0.00195 D66 -0.00562 0.00003 0.00032 0.00000 0.00032 -0.00530 D67 3.12825 0.00027 -0.00089 0.00000 -0.00088 3.12737 D68 3.13907 -0.00003 0.00136 0.00000 0.00135 3.14042 D69 -0.01025 0.00021 0.00015 0.00000 0.00015 -0.01009 D70 2.85967 0.00001 0.00187 0.00000 0.00188 2.86154 D71 -1.22169 0.00005 -0.00032 0.00000 -0.00032 -1.22201 D72 0.75052 0.00001 0.00011 0.00000 0.00011 0.75062 D73 0.82046 -0.00002 0.00125 0.00000 0.00126 0.82172 D74 3.02229 0.00002 -0.00094 0.00000 -0.00094 3.02135 D75 -1.28868 -0.00002 -0.00051 0.00000 -0.00051 -1.28920 D76 -1.23647 -0.00004 0.00073 0.00000 0.00072 -1.23574 D77 0.96536 0.00000 -0.00147 0.00000 -0.00147 0.96389 D78 2.93757 -0.00004 -0.00104 0.00000 -0.00104 2.93653 D79 2.97116 -0.00018 0.01076 0.00000 0.01075 2.98192 D80 -0.18611 -0.00006 0.01376 0.00000 0.01376 -0.17235 D81 0.73947 -0.00004 0.01291 0.00000 0.01291 0.75238 D82 -2.41780 0.00007 0.01591 0.00000 0.01591 -2.40189 D83 -1.23168 0.00002 0.01341 0.00000 0.01341 -1.21827 D84 1.89423 0.00013 0.01642 0.00000 0.01642 1.91065 D85 2.93994 0.00003 0.02012 0.00000 0.02012 2.96005 D86 -1.25010 0.00001 0.02258 0.00000 0.02258 -1.22752 D87 0.80562 0.00004 0.02256 0.00000 0.02256 0.82818 D88 -0.18679 -0.00008 0.01727 0.00000 0.01727 -0.16952 D89 1.90636 -0.00010 0.01973 0.00000 0.01973 1.92609 D90 -2.32111 -0.00007 0.01972 0.00000 0.01972 -2.30140 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.545989 0.001800 NO RMS Displacement 0.103560 0.001200 NO Predicted change in Energy=-4.847160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099722 -0.074332 -0.045915 2 8 0 -0.236809 -0.179003 1.281347 3 6 0 1.407101 -0.044307 -0.473518 4 6 0 1.898971 0.493605 -1.666210 5 6 0 3.263593 0.489248 -1.955630 6 6 0 4.169275 -0.063025 -1.056659 7 6 0 3.693105 -0.596694 0.140334 8 6 0 2.333302 -0.575767 0.427755 9 1 0 1.934354 -0.939449 1.367250 10 1 0 4.390474 -1.020030 0.857462 11 1 0 5.231416 -0.068278 -1.279579 12 1 0 3.617703 0.924915 -2.885206 13 1 0 1.220506 0.941811 -2.382621 14 6 0 -0.745452 -1.304557 -0.800906 15 6 0 -1.286993 -2.320025 -0.013186 16 6 0 -1.891447 -3.436339 -0.585943 17 6 0 -1.971528 -3.560000 -1.970690 18 6 0 -1.434673 -2.554601 -2.771616 19 6 0 -0.827365 -1.444046 -2.189935 20 1 0 -0.406080 -0.683157 -2.837515 21 1 0 -1.485607 -2.637318 -3.853275 22 1 0 -2.443408 -4.427233 -2.421482 23 1 0 -2.303680 -4.214520 0.050227 24 1 0 -1.208220 -2.177595 1.059274 25 6 0 -0.798853 1.241429 -0.578632 26 6 0 -2.189155 1.342826 0.023549 27 6 0 -2.878289 2.673766 -0.048569 28 6 0 -4.346148 2.676890 0.368539 29 1 0 -4.705832 3.701447 0.460178 30 1 0 -4.941045 2.151771 -0.385393 31 1 0 -4.482713 2.142595 1.312316 32 8 0 -2.345145 3.711436 -0.395989 33 1 0 -2.866505 0.581994 -0.384455 34 1 0 -2.070306 1.067008 1.086286 35 1 0 -0.199900 2.088126 -0.237309 36 1 0 -0.847226 1.294209 -1.671599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338421 0.000000 3 C 1.566609 2.408347 0.000000 4 C 2.634898 3.701628 1.397784 0.000000 5 C 3.908520 4.814290 2.434728 1.394983 0.000000 6 C 4.387035 4.989318 2.823120 2.415713 1.390473 7 C 3.833157 4.113465 2.430588 2.769706 2.399337 8 C 2.528915 2.737062 1.397352 2.391002 2.771321 9 H 2.623534 2.302087 2.113694 3.355112 3.853515 10 H 4.676783 4.722155 3.409407 3.855852 3.385449 11 H 5.472020 6.039212 3.908413 3.401527 2.154114 12 H 4.783233 5.782392 3.412095 2.150818 1.085961 13 H 2.869799 4.099347 2.156831 1.083719 2.135729 14 C 1.581275 2.421026 2.515730 3.312871 4.541318 15 C 2.540437 2.713425 3.556535 4.560633 5.689722 16 C 3.847727 4.103028 4.732752 5.565852 6.622743 17 C 4.399807 5.001613 5.100662 5.612948 6.618394 18 C 3.919601 4.848180 4.433791 4.650448 5.657257 19 C 2.646206 3.741509 3.146140 3.385512 4.530835 20 H 2.873597 4.153053 3.047005 2.840772 3.952058 21 H 4.794326 5.828134 5.149196 5.103068 5.994278 22 H 5.484882 6.052064 6.150693 6.606160 7.547097 23 H 4.691250 4.698192 5.606682 6.540250 7.559327 24 H 2.621817 2.233232 3.706788 4.921200 6.016545 25 C 1.582340 2.406874 2.555465 3.003385 4.354925 26 C 2.525647 2.776630 3.886422 4.504358 5.863294 27 C 3.908002 4.109061 5.092453 5.494732 6.792034 28 C 5.076724 5.086847 6.419802 6.921593 8.252012 29 H 5.977364 5.975314 7.229828 7.644292 8.925586 30 H 5.339399 5.508209 6.717848 7.153728 8.517377 31 H 5.096093 4.839264 6.531589 7.233027 8.568447 32 O 4.415486 4.732235 5.309517 5.475438 6.653790 33 H 2.863645 3.204577 4.320174 4.935633 6.328926 34 H 2.543174 2.225377 3.969933 4.864173 6.167458 35 H 2.173222 2.729020 2.680582 2.998252 4.183876 36 H 2.252668 3.356017 2.882536 2.860523 4.198508 6 7 8 9 10 6 C 0.000000 7 C 1.394394 0.000000 8 C 2.416027 1.390004 0.000000 9 H 3.411499 2.171637 1.083547 0.000000 10 H 2.151428 1.086190 2.148016 2.509761 0.000000 11 H 1.085295 2.159116 3.401706 4.316858 2.485953 12 H 2.150313 3.387459 3.857129 4.938917 4.288071 13 H 3.385721 3.853057 3.382243 4.255614 4.939195 14 C 5.075564 4.592144 3.394034 3.466347 5.404523 15 C 5.996144 5.272078 4.042697 3.766785 5.889112 16 C 6.952206 6.307002 5.201823 4.968518 6.883639 17 C 7.125570 6.732434 5.761055 5.767586 7.411137 18 C 6.368144 6.213449 5.324415 5.575775 7.032598 19 C 5.306406 5.155852 4.194762 4.531586 6.057414 20 H 4.948726 5.067384 4.263536 4.819063 6.064097 21 H 6.813643 6.850701 6.096005 6.467825 7.702920 22 H 8.039691 7.674159 6.765272 6.758989 8.310382 23 H 7.769121 7.004156 5.906323 5.515575 7.461105 24 H 6.153538 5.231318 3.937899 3.391700 5.720669 25 C 5.158722 4.906455 3.758379 4.001638 5.840007 26 C 6.600978 6.194866 4.929199 4.900780 7.040598 27 C 7.627217 7.342671 6.160116 6.182346 8.203654 28 C 9.058188 8.683204 7.429559 7.315740 9.499202 29 H 9.759076 9.440257 8.236809 8.151857 10.256362 30 H 9.399673 9.076287 7.811325 7.739413 9.933894 31 H 9.237624 8.701796 7.391211 7.119043 9.430935 32 O 7.557825 7.436941 6.398948 6.561544 8.326252 33 H 7.097191 6.685297 5.388701 5.332121 7.534759 34 H 6.693397 6.072860 4.745960 4.487997 6.793362 35 H 4.938469 4.744087 3.735739 4.036813 5.650725 36 H 5.233117 5.241490 4.244980 4.686258 6.259820 11 12 13 14 15 11 H 0.000000 12 H 2.483655 0.000000 13 H 4.280699 2.449373 0.000000 14 C 6.122130 5.324657 3.378311 0.000000 15 C 7.011688 6.544782 4.747773 1.394613 0.000000 16 C 7.909497 7.393097 5.663966 2.429817 1.392686 17 C 8.034436 7.224286 5.533992 2.821114 2.416185 18 C 7.269437 6.135669 4.407515 2.433379 2.772322 19 C 6.279357 5.084684 3.150114 1.398417 2.390990 20 H 5.881038 4.333474 2.343765 2.156175 3.381151 21 H 7.638211 6.298446 4.721868 3.411896 3.858290 22 H 8.899852 8.099234 6.500186 3.906460 3.402575 23 H 8.702723 8.372176 6.702715 3.408869 2.150996 24 H 7.168568 6.962329 5.241760 2.106328 1.084741 25 C 6.210541 4.992638 2.724327 2.556228 3.638951 26 C 7.665132 6.508081 4.192405 3.126122 3.772496 27 C 8.648787 7.300884 5.024698 4.576250 5.241319 28 C 10.098613 8.779476 6.447250 5.494046 5.871398 29 H 10.769702 9.390525 7.128715 6.506536 6.940509 30 H 10.450223 9.000356 6.589206 5.451775 5.786847 31 H 10.294182 9.204275 6.900808 5.505968 5.646642 32 O 8.513005 7.036793 4.932687 5.280451 6.135531 33 H 8.173154 6.958183 4.563529 2.869037 3.324818 34 H 7.758952 6.938759 4.783140 3.307726 3.646150 35 H 5.935958 4.789416 2.816728 3.482178 4.545745 36 H 6.241790 4.641638 2.214780 2.742635 4.000802 16 17 18 19 20 16 C 0.000000 17 C 1.392563 0.000000 18 C 2.400682 1.393027 0.000000 19 C 2.770252 2.415458 1.393021 0.000000 20 H 3.854336 3.387955 2.136503 1.084340 0.000000 21 H 3.388008 2.152112 1.086012 2.150321 2.452731 22 H 2.157715 1.085347 2.155666 3.400679 4.282744 23 H 1.086376 2.150076 3.387226 3.856599 4.940694 24 H 2.181278 3.416777 3.856051 3.352686 4.249911 25 C 4.803679 5.134853 4.429818 3.131914 2.993469 26 C 4.827063 5.297363 4.855113 3.810596 3.933149 27 C 6.212570 6.586092 6.069171 5.074260 5.015873 28 C 6.656438 7.071748 6.760603 5.992474 6.090390 29 H 7.743586 8.131061 7.764220 6.967187 6.970467 30 H 6.369242 6.629896 6.335506 5.754010 5.883505 31 H 6.437590 7.042994 6.930562 6.204138 6.467219 32 O 7.164679 7.449366 6.762823 5.665765 5.388272 33 H 4.139848 4.524736 4.193674 3.394509 3.697541 34 H 4.807128 5.546536 5.329492 4.310907 4.607488 35 H 5.788143 6.168031 5.431601 4.084446 3.805732 36 H 4.964588 4.991678 4.045796 2.786952 2.337509 21 22 23 24 25 21 H 0.000000 22 H 2.484193 0.000000 23 H 4.288838 2.484776 0.000000 24 H 4.941804 4.324607 2.523346 0.000000 25 C 5.122459 6.183396 5.694501 3.813141 0.000000 26 C 5.600562 6.271874 5.558590 3.798463 1.518500 27 C 6.680043 7.499602 6.912917 5.249014 2.580041 28 C 7.365271 7.865952 7.194758 5.821489 3.942206 29 H 8.315989 8.916163 8.282568 6.866974 4.732367 30 H 6.848476 7.325786 6.904717 5.896139 4.245446 31 H 7.649415 7.827046 6.837688 5.426820 4.237760 32 O 7.279994 8.387503 7.938615 6.171796 2.919814 33 H 4.929864 5.424099 4.848945 3.528398 2.178932 34 H 6.201868 6.529191 5.387246 3.357286 2.102133 35 H 6.087534 7.228682 6.650708 4.571019 1.091853 36 H 4.541381 5.987071 5.952481 4.431863 1.095309 26 27 28 29 30 26 C 0.000000 27 C 1.500503 0.000000 28 C 2.559563 1.525975 0.000000 29 H 3.476693 2.157513 1.089719 0.000000 30 H 2.897330 2.154272 1.094562 1.780958 0.000000 31 H 2.749719 2.169868 1.093085 1.790514 1.758513 32 O 2.410531 1.217252 2.378824 2.511167 3.028425 33 H 1.097331 2.118601 2.673001 3.718537 2.601522 34 H 1.104359 2.126594 2.878600 3.778661 3.403482 35 H 2.140247 2.748157 4.231439 4.836602 4.743884 36 H 2.162561 2.943234 4.279770 5.022760 4.375968 31 32 33 34 35 31 H 0.000000 32 O 3.154166 0.000000 33 H 2.815428 3.172595 0.000000 34 H 2.650978 3.043957 1.741336 0.000000 35 H 4.554865 2.694882 3.066084 2.508586 0.000000 36 H 4.779150 3.116718 2.498296 3.025471 1.762533 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.108657 -0.242668 0.557841 2 8 0 0.141816 -0.370551 1.866382 3 6 0 -1.526855 -0.791732 0.181664 4 6 0 -1.916804 -1.221402 -1.089998 5 6 0 -3.201162 -1.710967 -1.328171 6 6 0 -4.130063 -1.774426 -0.295441 7 6 0 -3.752274 -1.355800 0.979847 8 6 0 -2.466150 -0.882519 1.212233 9 1 0 -2.125229 -0.592823 2.199109 10 1 0 -4.463667 -1.411559 1.798760 11 1 0 -5.130159 -2.154308 -0.478096 12 1 0 -3.472007 -2.048592 -2.324145 13 1 0 -1.212957 -1.195594 -1.913636 14 6 0 -0.089585 1.271488 0.102430 15 6 0 0.110194 2.230692 1.094882 16 6 0 0.158443 3.588747 0.790036 17 6 0 0.010729 4.019926 -0.525827 18 6 0 -0.190319 3.074336 -1.528804 19 6 0 -0.242291 1.718388 -1.213826 20 1 0 -0.413315 1.005317 -2.012621 21 1 0 -0.310942 3.394076 -2.559648 22 1 0 0.049582 5.077109 -0.768382 23 1 0 0.313076 4.315911 1.582206 24 1 0 0.227365 1.848435 2.103253 25 6 0 0.973015 -1.018778 -0.297400 26 6 0 2.357482 -0.670338 0.219984 27 6 0 3.493436 -1.560020 -0.191819 28 6 0 4.887569 -1.054079 0.167371 29 1 0 5.624378 -1.838945 -0.001693 30 1 0 5.133426 -0.188227 -0.455462 31 1 0 4.923271 -0.719928 1.207517 32 8 0 3.364925 -2.627350 -0.762777 33 1 0 2.630576 0.366624 -0.012970 34 1 0 2.274843 -0.694643 1.320978 35 1 0 0.796459 -2.086435 -0.152215 36 1 0 0.901118 -0.818296 -1.371802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4169242 0.2892498 0.2053753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.3805958162 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.32D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.67D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999880 0.015012 0.002026 0.003137 Ang= 1.77 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) = -808.760058593 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 -0.000343370 -0.000134228 -0.000004915 2 8 0.000115984 -0.000178973 -0.000706573 3 6 0.000176604 -0.000149099 0.000452301 4 6 0.000315202 0.000119153 -0.000232293 5 6 -0.000372075 0.000069681 -0.000104705 6 6 0.000085550 -0.000192227 0.000249308 7 6 0.000188379 0.000127356 -0.000174709 8 6 -0.000192132 0.000401173 -0.000048426 9 1 -0.000129910 -0.000167157 0.000021722 10 1 -0.000013385 -0.000014545 0.000010241 11 1 -0.000008097 0.000017643 -0.000009020 12 1 0.000031630 -0.000000874 0.000006319 13 1 0.000071303 -0.000028164 0.000040824 14 6 0.000123833 0.000124894 0.000324007 15 6 0.000011022 -0.000028158 -0.000051139 16 6 0.000067805 0.000007752 0.000052215 17 6 0.000010978 0.000006091 -0.000009395 18 6 -0.000000670 0.000002141 0.000037894 19 6 -0.000075244 0.000024692 -0.000174915 20 1 -0.000150219 -0.000202368 0.000050970 21 1 -0.000009900 -0.000005624 0.000000475 22 1 -0.000014887 0.000013444 0.000004802 23 1 -0.000001551 0.000000586 -0.000010304 24 1 -0.000084636 0.000054293 0.000070220 25 6 0.000061613 -0.000011753 -0.000027020 26 6 0.000203547 0.000019505 0.000203193 27 6 0.000065896 0.000027481 -0.000044143 28 6 -0.000019957 -0.000009068 0.000068214 29 1 0.000009344 0.000006007 0.000004700 30 1 0.000018175 0.000050418 -0.000040423 31 1 -0.000012483 -0.000032186 -0.000032871 32 8 -0.000047873 -0.000016668 -0.000023523 33 1 0.000045175 -0.000104122 0.000069185 34 1 -0.000115868 -0.000007419 -0.000155057 35 1 0.000010312 0.000041367 0.000061576 36 1 -0.000020095 0.000168956 0.000121265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706573 RMS 0.000142262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698556 RMS 0.000130881 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 DE= -3.45D-04 DEPred=-4.85D-04 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 6.1213D-01 1.2332D+00 Trust test= 7.12D-01 RLast= 4.11D-01 DXMaxT set to 6.12D-01 ITU= 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00271 0.00421 0.00530 0.00567 Eigenvalues --- 0.00735 0.01353 0.01446 0.01963 0.02154 Eigenvalues --- 0.02175 0.02190 0.02202 0.02204 0.02209 Eigenvalues --- 0.02222 0.02228 0.02236 0.02240 0.02243 Eigenvalues --- 0.02250 0.02261 0.02351 0.02522 0.02842 Eigenvalues --- 0.03638 0.03689 0.04956 0.05287 0.06386 Eigenvalues --- 0.07170 0.07270 0.07421 0.07709 0.08774 Eigenvalues --- 0.10092 0.11658 0.13364 0.14384 0.15481 Eigenvalues --- 0.15953 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16012 0.16025 0.16115 Eigenvalues --- 0.16291 0.18149 0.20439 0.20958 0.21984 Eigenvalues --- 0.21994 0.22000 0.22048 0.22624 0.23258 Eigenvalues --- 0.23542 0.24459 0.24968 0.25010 0.26037 Eigenvalues --- 0.27886 0.28344 0.29396 0.30350 0.30857 Eigenvalues --- 0.31421 0.34041 0.34355 0.34359 0.34395 Eigenvalues --- 0.34692 0.34799 0.35019 0.35470 0.35558 Eigenvalues --- 0.35580 0.35588 0.35595 0.35608 0.35630 Eigenvalues --- 0.35753 0.36096 0.36264 0.39293 0.42479 Eigenvalues --- 0.42733 0.42861 0.42962 0.44355 0.46591 Eigenvalues --- 0.46862 0.47169 0.47237 0.47374 0.47642 Eigenvalues --- 0.47963 1.00140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.23977072D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24800 0.05677 -1.12068 0.55936 0.42112 RFO-DIIS coefs: -0.04518 -0.19236 0.18931 -0.11633 Iteration 1 RMS(Cart)= 0.02881479 RMS(Int)= 0.00027156 Iteration 2 RMS(Cart)= 0.00046310 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52925 -0.00070 0.00145 -0.00136 0.00010 2.52935 R2 2.96046 0.00009 -0.00089 0.00020 -0.00069 2.95977 R3 2.98818 -0.00009 -0.00060 -0.00120 -0.00180 2.98637 R4 2.99019 -0.00005 -0.00075 -0.00080 -0.00155 2.98864 R5 2.64143 0.00024 0.00083 -0.00033 0.00050 2.64193 R6 2.64061 -0.00027 0.00007 0.00001 0.00007 2.64069 R7 2.63614 -0.00021 -0.00073 0.00044 -0.00029 2.63585 R8 2.04793 -0.00008 -0.00014 -0.00034 -0.00048 2.04745 R9 2.62761 0.00019 0.00062 -0.00035 0.00027 2.62788 R10 2.05217 0.00000 0.00002 -0.00000 0.00001 2.05218 R11 2.63502 -0.00016 -0.00052 0.00034 -0.00018 2.63484 R12 2.05091 -0.00001 -0.00001 -0.00005 -0.00007 2.05084 R13 2.62673 0.00013 0.00035 -0.00066 -0.00032 2.62641 R14 2.05260 0.00000 0.00010 -0.00010 -0.00000 2.05260 R15 2.04761 0.00012 0.00011 0.00028 0.00040 2.04800 R16 2.63544 0.00004 0.00011 0.00005 0.00016 2.63560 R17 2.64262 0.00016 0.00053 -0.00026 0.00027 2.64290 R18 2.63179 -0.00007 0.00012 -0.00022 -0.00010 2.63170 R19 2.04986 0.00007 -0.00007 0.00031 0.00023 2.05010 R20 2.63156 -0.00004 -0.00022 0.00012 -0.00010 2.63146 R21 2.05295 -0.00001 0.00004 -0.00005 -0.00001 2.05294 R22 2.63244 -0.00004 0.00010 -0.00004 0.00006 2.63250 R23 2.05101 -0.00001 0.00001 -0.00003 -0.00002 2.05099 R24 2.63243 -0.00000 -0.00011 0.00001 -0.00010 2.63233 R25 2.05227 0.00000 -0.00002 -0.00000 -0.00002 2.05225 R26 2.04911 -0.00023 -0.00027 -0.00000 -0.00027 2.04884 R27 2.86955 -0.00012 0.00050 -0.00098 -0.00048 2.86907 R28 2.06330 0.00006 -0.00016 0.00022 0.00006 2.06336 R29 2.06983 -0.00011 0.00027 -0.00011 0.00016 2.07000 R30 2.83554 0.00002 0.00034 -0.00008 0.00026 2.83580 R31 2.07366 0.00002 -0.00007 0.00007 0.00001 2.07366 R32 2.08694 -0.00016 -0.00036 -0.00033 -0.00070 2.08624 R33 2.88367 0.00001 0.00024 -0.00024 -0.00001 2.88367 R34 2.30027 -0.00003 0.00006 -0.00013 -0.00006 2.30021 R35 2.05927 0.00000 0.00002 -0.00002 -0.00000 2.05927 R36 2.06842 -0.00001 0.00009 -0.00011 -0.00002 2.06840 R37 2.06563 -0.00001 -0.00002 0.00000 -0.00002 2.06561 A1 1.95054 -0.00014 -0.00348 -0.00195 -0.00544 1.94511 A2 1.95067 -0.00041 0.00001 -0.00174 -0.00174 1.94893 A3 1.93225 0.00006 -0.00123 0.00040 -0.00082 1.93143 A4 1.85185 0.00040 0.00383 0.00008 0.00391 1.85576 A5 1.89351 -0.00020 -0.00049 0.00339 0.00290 1.89642 A6 1.88153 0.00031 0.00167 0.00001 0.00170 1.88323 A7 2.18798 0.00028 -0.00064 0.00207 0.00146 2.18944 A8 2.04226 -0.00027 0.00115 -0.00229 -0.00111 2.04115 A9 2.05270 -0.00001 -0.00072 0.00022 -0.00049 2.05221 A10 2.11772 -0.00001 0.00031 -0.00037 -0.00007 2.11765 A11 2.09778 0.00003 0.00015 0.00007 0.00022 2.09800 A12 2.06754 -0.00002 -0.00047 0.00031 -0.00015 2.06739 A13 2.09934 -0.00001 0.00021 0.00008 0.00029 2.09963 A14 2.08900 0.00004 -0.00010 0.00013 0.00003 2.08903 A15 2.09482 -0.00003 -0.00010 -0.00021 -0.00031 2.09451 A16 2.07668 -0.00001 -0.00026 0.00013 -0.00014 2.07654 A17 2.10201 -0.00001 0.00012 -0.00007 0.00005 2.10205 A18 2.10444 0.00002 0.00015 -0.00005 0.00010 2.10454 A19 2.10112 0.00000 0.00007 -0.00025 -0.00017 2.10094 A20 2.09056 0.00002 0.00004 0.00034 0.00038 2.09094 A21 2.09143 -0.00002 -0.00011 -0.00008 -0.00019 2.09124 A22 2.11856 0.00003 0.00040 0.00022 0.00061 2.11918 A23 2.02957 -0.00009 -0.00105 0.00230 0.00126 2.03083 A24 2.13462 0.00006 0.00068 -0.00249 -0.00180 2.13282 A25 2.04359 -0.00053 -0.00060 -0.00024 -0.00084 2.04275 A26 2.18435 0.00065 0.00153 -0.00047 0.00106 2.18541 A27 2.05518 -0.00012 -0.00095 0.00071 -0.00024 2.05494 A28 2.11751 0.00010 0.00055 -0.00030 0.00025 2.11776 A29 2.02042 -0.00005 -0.00053 0.00024 -0.00029 2.02013 A30 2.14524 -0.00005 -0.00001 0.00005 0.00004 2.14528 A31 2.10028 -0.00000 0.00009 -0.00018 -0.00009 2.10020 A32 2.09211 0.00001 -0.00026 0.00023 -0.00003 2.09208 A33 2.09079 -0.00001 0.00017 -0.00005 0.00012 2.09090 A34 2.07770 -0.00001 -0.00026 0.00024 -0.00002 2.07768 A35 2.10478 0.00000 0.00008 -0.00007 0.00001 2.10479 A36 2.10070 0.00000 0.00018 -0.00017 0.00001 2.10071 A37 2.09824 0.00004 0.00005 0.00009 0.00015 2.09838 A38 2.09394 -0.00003 0.00010 -0.00012 -0.00002 2.09391 A39 2.09101 -0.00001 -0.00015 0.00003 -0.00012 2.09088 A40 2.11744 -0.00001 0.00052 -0.00057 -0.00005 2.11739 A41 2.09492 0.00012 0.00024 0.00008 0.00032 2.09524 A42 2.07079 -0.00010 -0.00075 0.00048 -0.00027 2.07053 A43 1.90345 -0.00017 0.00133 -0.00125 0.00005 1.90350 A44 1.87256 0.00002 -0.00107 0.00009 -0.00098 1.87158 A45 1.97744 0.00017 0.00120 0.00074 0.00191 1.97935 A46 1.90340 0.00005 -0.00104 -0.00007 -0.00111 1.90229 A47 1.93057 -0.00002 0.00061 -0.00058 -0.00000 1.93057 A48 1.87423 -0.00005 -0.00115 0.00112 -0.00002 1.87421 A49 2.04954 -0.00009 -0.00010 -0.00058 -0.00068 2.04886 A50 1.95133 -0.00005 0.00009 -0.00055 -0.00045 1.95088 A51 1.84046 0.00011 0.00111 0.00068 0.00178 1.84224 A52 1.88981 0.00010 -0.00049 0.00071 0.00022 1.89003 A53 1.89358 -0.00000 -0.00061 0.00053 -0.00009 1.89349 A54 1.82458 -0.00007 0.00004 -0.00081 -0.00077 1.82381 A55 2.01579 0.00002 -0.00012 0.00025 0.00012 2.01592 A56 2.17572 0.00002 -0.00002 -0.00006 -0.00009 2.17563 A57 2.09160 -0.00004 0.00017 -0.00019 -0.00003 2.09157 A58 1.92028 -0.00001 0.00016 -0.00021 -0.00005 1.92023 A59 1.91086 -0.00005 -0.00008 -0.00022 -0.00030 1.91056 A60 1.93390 0.00003 0.00018 0.00003 0.00021 1.93411 A61 1.90667 -0.00000 -0.00009 -0.00001 -0.00009 1.90658 A62 1.92380 0.00001 -0.00002 0.00019 0.00017 1.92398 A63 1.86744 0.00002 -0.00016 0.00022 0.00006 1.86750 D1 -2.74207 -0.00005 0.04218 -0.00133 0.04087 -2.70121 D2 0.37535 -0.00012 0.03612 -0.00157 0.03455 0.40990 D3 1.41080 0.00027 0.04179 0.00190 0.04368 1.45448 D4 -1.75497 0.00020 0.03573 0.00166 0.03737 -1.71760 D5 -0.60682 -0.00020 0.03806 0.00023 0.03829 -0.56853 D6 2.51060 -0.00027 0.03200 -0.00002 0.03198 2.54258 D7 -0.05246 0.00006 -0.00490 0.00086 -0.00403 -0.05649 D8 3.07631 0.00002 -0.00707 0.00122 -0.00585 3.07046 D9 2.07777 -0.00009 -0.00669 -0.00250 -0.00919 2.06858 D10 -1.07664 -0.00013 -0.00885 -0.00215 -0.01101 -1.08765 D11 -2.17968 0.00003 -0.00450 0.00145 -0.00305 -2.18273 D12 0.94909 -0.00001 -0.00667 0.00180 -0.00487 0.94422 D13 -0.82904 -0.00003 -0.01354 0.00079 -0.01274 -0.84178 D14 1.23029 -0.00005 -0.01466 0.00009 -0.01457 1.21572 D15 -2.98740 0.00000 -0.01607 0.00196 -0.01412 -3.00151 D16 -2.97538 0.00023 -0.00807 0.00070 -0.00736 -2.98274 D17 -0.91605 0.00021 -0.00919 -0.00000 -0.00919 -0.92524 D18 1.14945 0.00027 -0.01059 0.00187 -0.00874 1.14071 D19 1.30955 -0.00030 -0.01320 -0.00111 -0.01430 1.29525 D20 -2.91431 -0.00032 -0.01432 -0.00181 -0.01613 -2.93044 D21 -0.84881 -0.00027 -0.01573 0.00006 -0.01568 -0.86449 D22 3.12853 -0.00004 -0.00516 -0.00253 -0.00771 3.12083 D23 0.00561 -0.00004 -0.00443 -0.00320 -0.00764 -0.00204 D24 0.01124 0.00003 0.00091 -0.00225 -0.00135 0.00989 D25 -3.11169 0.00003 0.00164 -0.00293 -0.00129 -3.11297 D26 3.14045 0.00004 0.00555 0.00195 0.00749 -3.13524 D27 -0.03203 0.00011 0.00699 0.00333 0.01029 -0.02175 D28 -0.02339 -0.00002 -0.00004 0.00176 0.00172 -0.02167 D29 3.08731 0.00005 0.00140 0.00314 0.00452 3.09183 D30 0.00636 -0.00002 -0.00064 0.00084 0.00021 0.00657 D31 -3.12906 -0.00001 -0.00174 0.00135 -0.00038 -3.12945 D32 3.12961 -0.00001 -0.00135 0.00150 0.00015 3.12975 D33 -0.00582 -0.00000 -0.00245 0.00201 -0.00044 -0.00627 D34 -0.01216 -0.00000 -0.00053 0.00113 0.00060 -0.01156 D35 3.14095 0.00001 -0.00125 0.00063 -0.00062 3.14033 D36 3.12325 -0.00001 0.00057 0.00061 0.00119 3.12444 D37 -0.00683 -0.00001 -0.00014 0.00012 -0.00003 -0.00686 D38 0.00020 0.00001 0.00139 -0.00161 -0.00023 -0.00003 D39 -3.12815 -0.00001 0.00051 -0.00197 -0.00147 -3.12962 D40 3.13026 0.00000 0.00211 -0.00112 0.00099 3.13125 D41 0.00191 -0.00002 0.00123 -0.00148 -0.00025 0.00166 D42 0.01804 -0.00000 -0.00111 0.00015 -0.00096 0.01708 D43 -3.09078 -0.00007 -0.00253 -0.00141 -0.00398 -3.09476 D44 -3.13680 0.00003 -0.00023 0.00052 0.00029 -3.13651 D45 0.03756 -0.00005 -0.00166 -0.00104 -0.00272 0.03483 D46 3.12834 0.00001 -0.00075 0.00085 0.00011 3.12845 D47 -0.00902 0.00003 -0.00045 0.00201 0.00158 -0.00744 D48 -0.00141 0.00004 0.00125 0.00053 0.00178 0.00037 D49 -3.13877 0.00006 0.00156 0.00169 0.00325 -3.13552 D50 -3.12292 0.00001 0.00120 -0.00062 0.00059 -3.12232 D51 0.02772 0.00000 0.00015 -0.00051 -0.00035 0.02737 D52 0.00578 -0.00003 -0.00097 -0.00027 -0.00124 0.00454 D53 -3.12677 -0.00004 -0.00203 -0.00016 -0.00219 -3.12895 D54 -0.00347 -0.00003 -0.00088 -0.00025 -0.00112 -0.00459 D55 3.13920 -0.00000 -0.00004 -0.00010 -0.00014 3.13906 D56 3.13358 -0.00005 -0.00123 -0.00149 -0.00270 3.13088 D57 -0.00693 -0.00003 -0.00039 -0.00134 -0.00172 -0.00865 D58 0.00401 0.00000 0.00018 -0.00031 -0.00012 0.00388 D59 -3.13948 0.00002 0.00066 0.00016 0.00082 -3.13866 D60 -3.13866 -0.00003 -0.00065 -0.00045 -0.00110 -3.13977 D61 0.00103 -0.00000 -0.00018 0.00002 -0.00016 0.00088 D62 0.00030 0.00001 0.00009 0.00056 0.00065 0.00095 D63 3.13776 0.00002 0.00084 0.00018 0.00102 3.13878 D64 -3.13940 -0.00001 -0.00038 0.00009 -0.00029 -3.13969 D65 -0.00195 -0.00000 0.00037 -0.00029 0.00008 -0.00187 D66 -0.00530 0.00000 0.00031 -0.00027 0.00004 -0.00526 D67 3.12737 0.00001 0.00136 -0.00039 0.00098 3.12834 D68 3.14042 -0.00000 -0.00044 0.00011 -0.00032 3.14010 D69 -0.01009 0.00001 0.00061 -0.00001 0.00061 -0.00948 D70 2.86154 -0.00003 0.00785 -0.00052 0.00733 2.86887 D71 -1.22201 -0.00001 0.00716 -0.00052 0.00663 -1.21538 D72 0.75062 -0.00006 0.00786 -0.00135 0.00650 0.75713 D73 0.82172 0.00002 0.00899 0.00011 0.00910 0.83082 D74 3.02135 0.00003 0.00829 0.00011 0.00840 3.02975 D75 -1.28920 -0.00001 0.00900 -0.00072 0.00827 -1.28093 D76 -1.23574 0.00006 0.01065 -0.00086 0.00980 -1.22595 D77 0.96389 0.00007 0.00996 -0.00086 0.00910 0.97299 D78 2.93653 0.00003 0.01066 -0.00170 0.00897 2.94549 D79 2.98192 -0.00007 -0.00059 -0.00247 -0.00306 2.97885 D80 -0.17235 -0.00006 -0.00111 -0.00162 -0.00273 -0.17508 D81 0.75238 -0.00002 -0.00020 -0.00188 -0.00208 0.75029 D82 -2.40189 -0.00001 -0.00072 -0.00103 -0.00175 -2.40364 D83 -1.21827 0.00002 0.00032 -0.00156 -0.00125 -1.21952 D84 1.91065 0.00003 -0.00020 -0.00071 -0.00092 1.90973 D85 2.96005 -0.00001 0.00027 -0.00428 -0.00401 2.95605 D86 -1.22752 -0.00005 0.00021 -0.00455 -0.00434 -1.23186 D87 0.82818 -0.00004 0.00007 -0.00440 -0.00433 0.82385 D88 -0.16952 -0.00002 0.00076 -0.00508 -0.00432 -0.17384 D89 1.92609 -0.00006 0.00070 -0.00536 -0.00466 1.92143 D90 -2.30140 -0.00005 0.00056 -0.00520 -0.00465 -2.30604 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.133862 0.001800 NO RMS Displacement 0.028853 0.001200 NO Predicted change in Energy=-5.097091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093382 -0.069601 -0.050829 2 8 0 -0.222537 -0.171743 1.277476 3 6 0 1.412858 -0.042643 -0.479350 4 6 0 1.912142 0.532887 -1.651534 5 6 0 3.277459 0.529092 -1.936927 6 6 0 4.176888 -0.060356 -1.055231 7 6 0 3.693447 -0.632637 0.120712 8 6 0 2.333030 -0.612622 0.404454 9 1 0 1.929886 -1.010286 1.328504 10 1 0 4.385300 -1.086778 0.824203 11 1 0 5.239525 -0.065631 -1.275600 12 1 0 3.637450 0.993846 -2.850018 13 1 0 1.239298 1.010246 -2.353891 14 6 0 -0.745533 -1.300711 -0.796806 15 6 0 -1.278221 -2.314669 -0.000992 16 6 0 -1.887871 -3.432853 -0.564394 17 6 0 -1.983522 -3.559497 -1.947827 18 6 0 -1.457044 -2.555073 -2.756883 19 6 0 -0.843862 -1.442909 -2.184641 20 1 0 -0.431933 -0.682727 -2.838800 21 1 0 -1.521006 -2.639657 -3.837695 22 1 0 -2.460178 -4.427820 -2.391416 23 1 0 -2.292749 -4.209650 0.078148 24 1 0 -1.189536 -2.168603 1.070330 25 6 0 -0.793577 1.246009 -0.580082 26 6 0 -2.186368 1.340908 0.016739 27 6 0 -2.881910 2.668336 -0.061230 28 6 0 -4.352460 2.664501 0.346269 29 1 0 -4.716734 3.687387 0.438418 30 1 0 -4.940104 2.139433 -0.413348 31 1 0 -4.493341 2.126764 1.287441 32 8 0 -2.351858 3.708249 -0.406550 33 1 0 -2.857804 0.575708 -0.392876 34 1 0 -2.071959 1.067538 1.080212 35 1 0 -0.198692 2.092185 -0.230356 36 1 0 -0.837396 1.306178 -1.672945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338472 0.000000 3 C 1.566243 2.403669 0.000000 4 C 2.635788 3.692216 1.398047 0.000000 5 C 3.908755 4.803491 2.434778 1.394831 0.000000 6 C 4.386812 4.980850 2.823440 2.415903 1.390615 7 C 3.832298 4.109192 2.430895 2.769900 2.399279 8 C 2.527772 2.736324 1.397391 2.390905 2.770834 9 H 2.623177 2.310559 2.114707 3.355939 3.853398 10 H 4.675353 4.719630 3.409528 3.856047 3.385585 11 H 5.471744 6.030222 3.908698 3.401621 2.154241 12 H 4.783878 5.770122 3.412211 2.150705 1.085967 13 H 2.871620 4.089118 2.156989 1.083465 2.135291 14 C 1.580321 2.418830 2.518366 3.340042 4.564266 15 C 2.539027 2.709443 3.554270 4.583807 5.708681 16 C 3.846479 4.098861 4.732395 5.599024 6.652931 17 C 4.398932 4.998052 5.104908 5.657879 6.662927 18 C 3.919167 4.845650 4.442498 4.701989 5.709633 19 C 2.646195 3.740075 3.156191 3.432714 4.575526 20 H 2.874600 4.153153 3.062673 2.895169 4.005180 21 H 4.794127 5.825941 5.160476 5.160508 6.056332 22 H 5.483989 6.048305 6.155174 6.653812 7.595920 23 H 4.689761 4.693492 5.604130 6.569975 7.585738 24 H 2.619993 2.228329 3.700496 4.932241 6.022890 25 C 1.581522 2.405541 2.557172 2.996242 4.350670 26 C 2.524815 2.781043 3.887769 4.498201 5.859117 27 C 3.907979 4.114662 5.096005 5.483808 6.784720 28 C 5.076686 5.095849 6.422551 6.912325 8.245521 29 H 5.977433 5.982868 7.233763 7.632874 8.917635 30 H 5.338723 5.518683 6.717585 7.146144 8.511336 31 H 5.096530 4.850051 6.535370 7.225526 8.563552 32 O 4.415813 4.735429 5.314846 5.460276 6.643667 33 H 2.859274 3.208331 4.316062 4.933401 6.326746 34 H 2.546979 2.234970 3.976014 4.860180 6.165170 35 H 2.171783 2.720202 2.686370 2.984423 4.176035 36 H 2.253350 3.356678 2.882296 2.856291 4.195900 6 7 8 9 10 6 C 0.000000 7 C 1.394296 0.000000 8 C 2.415676 1.389836 0.000000 9 H 3.410803 2.170605 1.083757 0.000000 10 H 2.151569 1.086188 2.147749 2.507833 0.000000 11 H 1.085260 2.159060 3.401396 4.315952 2.486285 12 H 2.150255 3.387302 3.856661 4.938862 4.288144 13 H 3.385579 3.852995 3.382073 4.256700 4.939142 14 C 5.082863 4.581779 3.375506 3.429162 5.385061 15 C 5.995962 5.249907 4.012790 3.709572 5.853557 16 C 6.956721 6.281854 5.168015 4.901750 6.839952 17 C 7.140824 6.713668 5.731485 5.705049 7.372950 18 C 6.392215 6.205148 5.303944 5.527028 7.008070 19 C 5.328691 5.153480 4.181558 4.497001 6.043518 20 H 4.980933 5.077399 4.262468 4.801240 6.065195 21 H 6.845502 6.847454 6.079333 6.422858 7.683045 22 H 8.056722 7.653841 6.734052 6.692532 8.268212 23 H 7.769002 6.973620 5.868809 5.443341 7.409809 24 H 6.145016 5.206197 3.908061 3.337536 5.684164 25 C 5.161189 4.914652 3.768221 4.018807 5.851040 26 C 6.603308 6.203056 4.938781 4.918575 7.052125 27 C 7.632852 7.359677 6.178766 6.214258 8.227832 28 C 9.063047 8.698195 7.445716 7.344161 9.520974 29 H 9.765914 9.460163 8.257748 8.187670 10.285354 30 H 9.400565 9.083380 7.819277 7.755742 9.945005 31 H 9.243618 8.717743 7.408322 7.148469 9.453661 32 O 7.566221 7.461033 6.424627 6.603660 8.360403 33 H 7.094377 6.681524 5.384480 5.329212 7.530451 34 H 6.699280 6.086965 4.762721 4.515945 6.811961 35 H 4.945660 4.764100 3.758801 4.072618 5.677225 36 H 5.233740 5.244497 4.248409 4.693884 6.264067 11 12 13 14 15 11 H 0.000000 12 H 2.483532 0.000000 13 H 4.280425 2.448988 0.000000 14 C 6.129893 5.356418 3.421198 0.000000 15 C 7.011691 6.574727 4.788434 1.394699 0.000000 16 C 7.914782 7.439685 5.720368 2.430016 1.392634 17 C 8.051795 7.289870 5.606604 2.821273 2.416033 18 C 7.296270 6.209457 4.488224 2.433428 2.772131 19 C 6.303241 5.144186 3.222758 1.398562 2.391016 20 H 5.915221 4.401238 2.427820 2.156384 3.381212 21 H 7.674290 6.386510 4.810691 3.411911 3.858089 22 H 8.919594 8.172260 6.577240 3.906609 3.402434 23 H 8.702912 8.415330 6.755552 3.409010 2.150927 24 H 7.159519 6.976389 5.265891 2.106317 1.084864 25 C 6.213088 4.984997 2.708240 2.556377 3.639870 26 C 7.667619 6.500430 4.179044 3.117052 3.766734 27 C 8.654882 7.285829 4.998991 4.567113 5.235054 28 C 10.103972 8.766184 6.426132 5.480825 5.862053 29 H 10.777296 9.373439 7.101999 6.494408 6.931171 30 H 10.451346 8.990226 6.574631 5.438388 5.780869 31 H 10.300702 9.193031 6.882518 5.489784 5.632351 32 O 8.522120 7.015008 4.895688 5.274682 6.131290 33 H 8.170512 6.957062 4.562965 2.854084 3.317067 34 H 7.764774 6.931773 4.770824 3.300183 3.638453 35 H 5.943308 4.773359 2.783488 3.483052 4.542946 36 H 6.242493 4.637596 2.205430 2.751714 4.012516 16 17 18 19 20 16 C 0.000000 17 C 1.392507 0.000000 18 C 2.400650 1.393061 0.000000 19 C 2.770385 2.415544 1.392969 0.000000 20 H 3.854332 3.387782 2.136174 1.084198 0.000000 21 H 3.387956 2.152121 1.086001 2.150190 2.452233 22 H 2.157661 1.085337 2.155696 3.400724 4.282481 23 H 1.086370 2.150092 3.387245 3.856727 4.940689 24 H 2.181358 3.416764 3.855967 3.352754 4.250070 25 C 4.805151 5.136106 4.430223 3.131680 2.992093 26 C 4.818258 5.283430 4.837722 3.794474 3.915002 27 C 6.202080 6.569038 6.048206 5.056170 4.994688 28 C 6.639369 7.043642 6.727327 5.965449 6.059631 29 H 7.726960 8.104440 7.733294 6.942587 6.942448 30 H 6.355258 6.601046 6.297797 5.722749 5.845598 31 H 6.413041 7.007119 6.891680 6.173865 6.435382 32 O 7.157900 7.438504 6.749368 5.654210 5.374257 33 H 4.127802 4.503572 4.165627 3.367670 3.667568 34 H 4.795011 5.530488 5.312695 4.297654 4.594755 35 H 5.787137 6.170643 5.437260 4.090521 3.815563 36 H 4.979036 5.006392 4.058096 2.796311 2.340804 21 22 23 24 25 21 H 0.000000 22 H 2.484208 0.000000 23 H 4.288856 2.484828 0.000000 24 H 4.941707 4.324612 2.523366 0.000000 25 C 5.122460 6.184725 5.696052 3.813164 0.000000 26 C 5.580705 6.257188 5.551918 3.797420 1.518245 27 C 6.654964 7.480846 6.904581 5.247909 2.579410 28 C 7.325078 7.834326 7.181104 5.821275 3.941560 29 H 8.278243 8.885752 8.268537 6.865352 4.731684 30 H 6.801183 7.293257 6.896443 5.901461 4.244961 31 H 7.603983 7.786547 6.815801 5.423324 4.236936 32 O 7.263538 8.375383 7.932942 6.170054 2.919072 33 H 4.898202 5.402551 4.841571 3.529212 2.178390 34 H 6.183256 6.511672 5.376021 3.354307 2.103019 35 H 6.095223 7.231526 6.647811 4.563757 1.091884 36 H 4.552261 6.002362 5.967306 4.441134 1.095395 26 27 28 29 30 26 C 0.000000 27 C 1.500641 0.000000 28 C 2.559774 1.525971 0.000000 29 H 3.476569 2.157474 1.089718 0.000000 30 H 2.899255 2.154040 1.094551 1.780888 0.000000 31 H 2.748523 2.170006 1.093075 1.790611 1.758534 32 O 2.410573 1.217218 2.378771 2.511383 3.026590 33 H 1.097334 2.118883 2.672711 3.718766 2.604156 34 H 1.103991 2.126374 2.879174 3.777611 3.406749 35 H 2.139235 2.749584 4.232473 4.837834 4.745178 36 H 2.162397 2.938220 4.275270 5.017696 4.371854 31 32 33 34 35 31 H 0.000000 32 O 3.155416 0.000000 33 H 2.811445 3.173166 0.000000 34 H 2.651036 3.043380 1.740528 0.000000 35 H 4.555098 2.697931 3.065452 2.505318 0.000000 36 H 4.775267 3.109228 2.500842 3.026709 1.762615 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116943 -0.241388 0.554221 2 8 0 0.121684 -0.364720 1.865462 3 6 0 -1.539124 -0.778898 0.177920 4 6 0 -1.918243 -1.257928 -1.079591 5 6 0 -3.205771 -1.740520 -1.313963 6 6 0 -4.149265 -1.747283 -0.292404 7 6 0 -3.782985 -1.278217 0.968500 8 6 0 -2.493974 -0.811766 1.197666 9 1 0 -2.165021 -0.480507 2.175719 10 1 0 -4.505984 -1.287831 1.779047 11 1 0 -5.152032 -2.121161 -0.472575 12 1 0 -3.468306 -2.116872 -2.298219 13 1 0 -1.203701 -1.276892 -1.893817 14 6 0 -0.076919 1.269760 0.093522 15 6 0 0.120871 2.230023 1.085470 16 6 0 0.186775 3.586576 0.777488 17 6 0 0.060592 4.015224 -0.541381 18 6 0 -0.136718 3.068619 -1.544191 19 6 0 -0.207093 1.714280 -1.226111 20 1 0 -0.373789 1.000883 -2.025337 21 1 0 -0.239705 3.386366 -2.577549 22 1 0 0.114006 5.071156 -0.786554 23 1 0 0.339288 4.314373 1.569480 24 1 0 0.223454 1.849299 2.096141 25 6 0 0.962485 -1.034648 -0.286485 26 6 0 2.347180 -0.685096 0.228781 27 6 0 3.480887 -1.581214 -0.175699 28 6 0 4.876626 -1.074393 0.175915 29 1 0 5.611034 -1.863732 0.017570 30 1 0 5.124620 -0.218298 -0.459414 31 1 0 4.913834 -0.725495 1.211144 32 8 0 3.349347 -2.653935 -0.735686 33 1 0 2.622518 0.349194 -0.013247 34 1 0 2.265581 -0.698958 1.329665 35 1 0 0.780991 -2.098980 -0.123796 36 1 0 0.894685 -0.852100 -1.364432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4176455 0.2891837 0.2051993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.3813326104 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.30D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.66D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.003888 0.001756 0.004213 Ang= 0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760030576 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.000138523 0.000107752 0.000353190 2 8 -0.000368663 -0.000073025 -0.000066082 3 6 0.000281542 0.000067988 -0.000127374 4 6 -0.000088368 -0.000207584 0.000048649 5 6 0.000093913 -0.000088411 -0.000051654 6 6 -0.000014004 0.000011205 -0.000053501 7 6 0.000029997 -0.000079726 -0.000112403 8 6 -0.000146813 -0.000081797 0.000085605 9 1 0.000042674 0.000247479 -0.000011578 10 1 -0.000007925 -0.000014346 -0.000010384 11 1 0.000016891 0.000067912 0.000004475 12 1 0.000025392 0.000032145 0.000014915 13 1 -0.000182129 -0.000030487 -0.000097542 14 6 0.000057063 -0.000053324 -0.000107260 15 6 0.000005954 -0.000063359 0.000018568 16 6 0.000035249 0.000049991 0.000046783 17 6 0.000006445 0.000034598 -0.000073957 18 6 -0.000033767 -0.000071461 -0.000004298 19 6 0.000131957 0.000073491 0.000077370 20 1 0.000147933 0.000104837 -0.000000531 21 1 -0.000010692 -0.000016843 -0.000008953 22 1 -0.000000882 0.000000490 -0.000008398 23 1 -0.000001823 -0.000008059 -0.000013885 24 1 -0.000020033 0.000032002 -0.000016897 25 6 0.000188308 -0.000060688 -0.000014773 26 6 0.000007403 0.000033109 0.000087851 27 6 0.000000989 -0.000005452 0.000031480 28 6 0.000011843 -0.000009181 0.000087675 29 1 -0.000000011 0.000003733 0.000002903 30 1 0.000012466 0.000045009 -0.000049254 31 1 -0.000020278 -0.000029190 -0.000031867 32 8 -0.000023486 -0.000029037 -0.000052520 33 1 -0.000002539 -0.000039710 0.000020680 34 1 -0.000022935 0.000022270 -0.000028745 35 1 0.000102106 -0.000013909 -0.000038024 36 1 -0.000115256 0.000041577 0.000099737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368663 RMS 0.000089272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571530 RMS 0.000122016 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 DE= 2.80D-05 DEPred=-5.10D-05 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.08D-01 DXMaxT set to 3.06D-01 ITU= -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00284 0.00455 0.00498 0.00555 Eigenvalues --- 0.00612 0.01353 0.01423 0.01967 0.02152 Eigenvalues --- 0.02170 0.02191 0.02200 0.02205 0.02209 Eigenvalues --- 0.02227 0.02231 0.02236 0.02241 0.02244 Eigenvalues --- 0.02252 0.02260 0.02312 0.02537 0.02834 Eigenvalues --- 0.03651 0.03739 0.04966 0.05287 0.06156 Eigenvalues --- 0.07168 0.07282 0.07418 0.07704 0.08871 Eigenvalues --- 0.10125 0.11651 0.13379 0.14721 0.15516 Eigenvalues --- 0.15972 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16028 0.16080 Eigenvalues --- 0.16304 0.18310 0.20142 0.21028 0.21981 Eigenvalues --- 0.21991 0.22001 0.22069 0.22699 0.23330 Eigenvalues --- 0.23450 0.24583 0.25002 0.25336 0.26102 Eigenvalues --- 0.28063 0.28273 0.28571 0.30384 0.30873 Eigenvalues --- 0.31326 0.34018 0.34359 0.34367 0.34394 Eigenvalues --- 0.34690 0.34829 0.35019 0.35496 0.35561 Eigenvalues --- 0.35580 0.35589 0.35606 0.35609 0.35634 Eigenvalues --- 0.35649 0.36078 0.36147 0.39841 0.42488 Eigenvalues --- 0.42780 0.42815 0.42947 0.44736 0.46702 Eigenvalues --- 0.46888 0.47203 0.47273 0.47402 0.47922 Eigenvalues --- 0.48072 1.00159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.19801257D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34659 0.65341 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04839434 RMS(Int)= 0.00088943 Iteration 2 RMS(Cart)= 0.00149266 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52935 -0.00002 -0.00006 -0.00086 -0.00092 2.52843 R2 2.95977 0.00013 0.00045 0.00129 0.00175 2.96152 R3 2.98637 -0.00015 0.00118 -0.00002 0.00116 2.98753 R4 2.98864 -0.00013 0.00101 -0.00025 0.00076 2.98940 R5 2.64193 -0.00010 -0.00032 0.00111 0.00078 2.64271 R6 2.64069 -0.00011 -0.00005 -0.00122 -0.00127 2.63942 R7 2.63585 0.00007 0.00019 -0.00129 -0.00110 2.63475 R8 2.04745 0.00016 0.00031 -0.00003 0.00029 2.04774 R9 2.62788 -0.00006 -0.00018 0.00116 0.00098 2.62886 R10 2.05218 0.00001 -0.00001 -0.00000 -0.00001 2.05217 R11 2.63484 0.00007 0.00012 -0.00117 -0.00104 2.63379 R12 2.05084 0.00002 0.00004 -0.00001 0.00004 2.05088 R13 2.62641 0.00012 0.00021 0.00102 0.00123 2.62764 R14 2.05260 -0.00001 0.00000 0.00007 0.00007 2.05267 R15 2.04800 -0.00012 -0.00026 0.00039 0.00013 2.04813 R16 2.63560 -0.00004 -0.00011 0.00047 0.00036 2.63596 R17 2.64290 -0.00011 -0.00018 0.00027 0.00009 2.64299 R18 2.63170 -0.00001 0.00006 -0.00029 -0.00022 2.63147 R19 2.05010 -0.00001 -0.00015 -0.00001 -0.00016 2.04993 R20 2.63146 0.00009 0.00007 -0.00005 0.00001 2.63147 R21 2.05294 -0.00000 0.00001 -0.00002 -0.00001 2.05293 R22 2.63250 -0.00003 -0.00004 -0.00027 -0.00031 2.63219 R23 2.05099 0.00000 0.00001 -0.00003 -0.00002 2.05097 R24 2.63233 0.00005 0.00006 0.00013 0.00020 2.63253 R25 2.05225 0.00001 0.00001 -0.00002 -0.00001 2.05224 R26 2.04884 0.00013 0.00017 -0.00051 -0.00033 2.04851 R27 2.86907 0.00006 0.00032 0.00003 0.00034 2.86941 R28 2.06336 0.00003 -0.00004 0.00007 0.00003 2.06339 R29 2.07000 -0.00009 -0.00011 -0.00021 -0.00031 2.06968 R30 2.83580 -0.00001 -0.00017 0.00006 -0.00011 2.83569 R31 2.07366 0.00002 -0.00000 -0.00004 -0.00004 2.07362 R32 2.08624 -0.00004 0.00045 -0.00039 0.00007 2.08631 R33 2.88367 -0.00000 0.00001 0.00006 0.00007 2.88373 R34 2.30021 -0.00002 0.00004 -0.00006 -0.00002 2.30019 R35 2.05927 0.00000 0.00000 0.00002 0.00002 2.05929 R36 2.06840 0.00001 0.00001 0.00009 0.00011 2.06851 R37 2.06561 -0.00001 0.00001 -0.00009 -0.00008 2.06553 A1 1.94511 0.00047 0.00355 0.00084 0.00438 1.94949 A2 1.94893 0.00011 0.00114 -0.00241 -0.00127 1.94766 A3 1.93143 -0.00027 0.00054 -0.00179 -0.00125 1.93018 A4 1.85576 -0.00057 -0.00255 0.00264 0.00010 1.85585 A5 1.89642 -0.00004 -0.00190 -0.00287 -0.00476 1.89166 A6 1.88323 0.00028 -0.00111 0.00381 0.00271 1.88594 A7 2.18944 -0.00046 -0.00096 -0.00009 -0.00104 2.18840 A8 2.04115 0.00038 0.00073 -0.00007 0.00066 2.04181 A9 2.05221 0.00009 0.00032 0.00014 0.00046 2.05267 A10 2.11765 0.00004 0.00004 0.00001 0.00005 2.11770 A11 2.09800 -0.00011 -0.00014 0.00022 0.00007 2.09807 A12 2.06739 0.00007 0.00010 -0.00022 -0.00012 2.06727 A13 2.09963 -0.00005 -0.00019 -0.00013 -0.00032 2.09931 A14 2.08903 0.00005 -0.00002 0.00047 0.00045 2.08949 A15 2.09451 0.00001 0.00020 -0.00034 -0.00014 2.09437 A16 2.07654 -0.00001 0.00009 0.00006 0.00015 2.07669 A17 2.10205 -0.00002 -0.00003 -0.00039 -0.00042 2.10164 A18 2.10454 0.00003 -0.00007 0.00032 0.00026 2.10480 A19 2.10094 0.00004 0.00011 0.00008 0.00019 2.10114 A20 2.09094 -0.00002 -0.00025 0.00010 -0.00014 2.09079 A21 2.09124 -0.00002 0.00012 -0.00017 -0.00005 2.09119 A22 2.11918 -0.00010 -0.00040 -0.00018 -0.00058 2.11860 A23 2.03083 0.00002 -0.00082 -0.00313 -0.00395 2.02688 A24 2.13282 0.00008 0.00118 0.00338 0.00455 2.13737 A25 2.04275 0.00038 0.00055 -0.00186 -0.00131 2.04144 A26 2.18541 -0.00051 -0.00069 0.00284 0.00214 2.18755 A27 2.05494 0.00014 0.00016 -0.00101 -0.00086 2.05409 A28 2.11776 -0.00010 -0.00016 0.00064 0.00048 2.11823 A29 2.02013 0.00003 0.00019 -0.00039 -0.00020 2.01993 A30 2.14528 0.00007 -0.00002 -0.00025 -0.00028 2.14500 A31 2.10020 0.00001 0.00006 0.00008 0.00014 2.10034 A32 2.09208 0.00001 0.00002 -0.00021 -0.00019 2.09189 A33 2.09090 -0.00002 -0.00008 0.00013 0.00005 2.09095 A34 2.07768 0.00002 0.00001 -0.00034 -0.00032 2.07736 A35 2.10479 -0.00000 -0.00000 0.00016 0.00015 2.10494 A36 2.10071 -0.00002 -0.00001 0.00018 0.00017 2.10089 A37 2.09838 -0.00005 -0.00009 0.00025 0.00015 2.09853 A38 2.09391 0.00000 0.00001 0.00011 0.00013 2.09404 A39 2.09088 0.00004 0.00008 -0.00036 -0.00028 2.09061 A40 2.11739 -0.00003 0.00003 0.00038 0.00041 2.11781 A41 2.09524 -0.00009 -0.00021 0.00110 0.00089 2.09613 A42 2.07053 0.00011 0.00018 -0.00147 -0.00130 2.06923 A43 1.90350 -0.00009 -0.00003 0.00002 -0.00002 1.90348 A44 1.87158 -0.00003 0.00064 -0.00122 -0.00058 1.87100 A45 1.97935 0.00011 -0.00125 0.00157 0.00032 1.97967 A46 1.90229 0.00007 0.00072 0.00050 0.00122 1.90351 A47 1.93057 -0.00003 0.00000 -0.00015 -0.00014 1.93042 A48 1.87421 -0.00002 0.00001 -0.00079 -0.00078 1.87344 A49 2.04886 0.00001 0.00044 -0.00000 0.00044 2.04931 A50 1.95088 -0.00001 0.00029 -0.00044 -0.00015 1.95073 A51 1.84224 0.00002 -0.00117 0.00090 -0.00026 1.84198 A52 1.89003 0.00001 -0.00014 0.00052 0.00038 1.89041 A53 1.89349 -0.00002 0.00006 -0.00051 -0.00045 1.89304 A54 1.82381 -0.00001 0.00050 -0.00057 -0.00006 1.82374 A55 2.01592 0.00003 -0.00008 0.00001 -0.00007 2.01585 A56 2.17563 -0.00002 0.00006 0.00003 0.00009 2.17572 A57 2.09157 -0.00001 0.00002 -0.00004 -0.00002 2.09155 A58 1.92023 -0.00000 0.00003 0.00004 0.00007 1.92030 A59 1.91056 -0.00006 0.00020 -0.00117 -0.00098 1.90958 A60 1.93411 0.00004 -0.00014 0.00103 0.00089 1.93500 A61 1.90658 -0.00001 0.00006 -0.00068 -0.00062 1.90596 A62 1.92398 0.00001 -0.00011 0.00055 0.00044 1.92442 A63 1.86750 0.00001 -0.00004 0.00019 0.00015 1.86765 D1 -2.70121 -0.00021 -0.02670 -0.04965 -0.07635 -2.77755 D2 0.40990 -0.00011 -0.02258 -0.05059 -0.07316 0.33674 D3 1.45448 -0.00026 -0.02854 -0.04890 -0.07744 1.37704 D4 -1.71760 -0.00016 -0.02442 -0.04984 -0.07426 -1.79186 D5 -0.56853 -0.00027 -0.02502 -0.05330 -0.07832 -0.64685 D6 2.54258 -0.00017 -0.02090 -0.05424 -0.07513 2.46744 D7 -0.05649 -0.00005 0.00263 -0.01969 -0.01706 -0.07355 D8 3.07046 -0.00000 0.00382 -0.02250 -0.01868 3.05179 D9 2.06858 0.00022 0.00601 -0.01838 -0.01237 2.05621 D10 -1.08765 0.00027 0.00719 -0.02118 -0.01398 -1.10164 D11 -2.18273 0.00002 0.00199 -0.01850 -0.01651 -2.19924 D12 0.94422 0.00007 0.00318 -0.02131 -0.01813 0.92609 D13 -0.84178 0.00011 0.00832 -0.00516 0.00317 -0.83861 D14 1.21572 0.00012 0.00952 -0.00523 0.00429 1.22001 D15 -3.00151 0.00014 0.00922 -0.00609 0.00314 -2.99838 D16 -2.98274 -0.00028 0.00481 -0.00314 0.00166 -2.98108 D17 -0.92524 -0.00027 0.00601 -0.00322 0.00278 -0.92246 D18 1.14071 -0.00025 0.00571 -0.00407 0.00163 1.14234 D19 1.29525 0.00026 0.00934 -0.00676 0.00258 1.29783 D20 -2.93044 0.00028 0.01054 -0.00684 0.00370 -2.92674 D21 -0.86449 0.00030 0.01024 -0.00769 0.00255 -0.86194 D22 3.12083 0.00009 0.00504 0.00152 0.00655 3.12738 D23 -0.00204 0.00004 0.00499 0.00144 0.00643 0.00440 D24 0.00989 -0.00001 0.00088 0.00246 0.00335 0.01324 D25 -3.11297 -0.00007 0.00084 0.00239 0.00323 -3.10974 D26 -3.13524 -0.00009 -0.00490 -0.00093 -0.00583 -3.14107 D27 -0.02175 -0.00016 -0.00672 0.00182 -0.00490 -0.02665 D28 -0.02167 -0.00001 -0.00113 -0.00180 -0.00293 -0.02459 D29 3.09183 -0.00008 -0.00295 0.00095 -0.00200 3.08983 D30 0.00657 0.00001 -0.00013 -0.00143 -0.00156 0.00501 D31 -3.12945 0.00002 0.00025 -0.00110 -0.00085 -3.13029 D32 3.12975 0.00006 -0.00010 -0.00135 -0.00144 3.12831 D33 -0.00627 0.00007 0.00029 -0.00102 -0.00073 -0.00699 D34 -0.01156 0.00001 -0.00039 -0.00034 -0.00073 -0.01229 D35 3.14033 0.00003 0.00041 -0.00008 0.00033 3.14066 D36 3.12444 0.00000 -0.00078 -0.00067 -0.00145 3.12299 D37 -0.00686 0.00002 0.00002 -0.00041 -0.00039 -0.00725 D38 -0.00003 -0.00003 0.00015 0.00100 0.00115 0.00111 D39 -3.12962 0.00001 0.00096 0.00053 0.00149 -3.12813 D40 3.13125 -0.00005 -0.00065 0.00073 0.00008 3.13133 D41 0.00166 -0.00001 0.00016 0.00026 0.00042 0.00208 D42 0.01708 0.00003 0.00063 0.00010 0.00073 0.01781 D43 -3.09476 0.00010 0.00260 -0.00271 -0.00011 -3.09487 D44 -3.13651 -0.00002 -0.00019 0.00057 0.00038 -3.13613 D45 0.03483 0.00006 0.00178 -0.00224 -0.00046 0.03438 D46 3.12845 0.00001 -0.00007 0.00022 0.00014 3.12859 D47 -0.00744 0.00003 -0.00103 0.00194 0.00091 -0.00654 D48 0.00037 -0.00003 -0.00116 0.00277 0.00161 0.00198 D49 -3.13552 -0.00000 -0.00212 0.00449 0.00237 -3.13315 D50 -3.12232 -0.00002 -0.00039 0.00094 0.00056 -3.12177 D51 0.02737 0.00001 0.00023 -0.00033 -0.00010 0.02727 D52 0.00454 0.00003 0.00081 -0.00188 -0.00107 0.00347 D53 -3.12895 0.00006 0.00143 -0.00316 -0.00173 -3.13069 D54 -0.00459 0.00001 0.00073 -0.00182 -0.00109 -0.00568 D55 3.13906 0.00001 0.00009 -0.00051 -0.00042 3.13864 D56 3.13088 -0.00002 0.00177 -0.00367 -0.00190 3.12898 D57 -0.00865 -0.00001 0.00113 -0.00236 -0.00124 -0.00989 D58 0.00388 0.00001 0.00008 -0.00010 -0.00002 0.00386 D59 -3.13866 -0.00000 -0.00054 0.00121 0.00067 -3.13799 D60 -3.13977 0.00001 0.00072 -0.00141 -0.00069 -3.14046 D61 0.00088 -0.00000 0.00010 -0.00010 0.00000 0.00088 D62 0.00095 -0.00001 -0.00043 0.00098 0.00055 0.00150 D63 3.13878 -0.00002 -0.00067 0.00165 0.00099 3.13976 D64 -3.13969 0.00000 0.00019 -0.00033 -0.00014 -3.13984 D65 -0.00187 -0.00001 -0.00005 0.00034 0.00030 -0.00158 D66 -0.00526 -0.00001 -0.00003 0.00004 0.00001 -0.00525 D67 3.12834 -0.00004 -0.00064 0.00131 0.00067 3.12901 D68 3.14010 0.00000 0.00021 -0.00064 -0.00043 3.13967 D69 -0.00948 -0.00003 -0.00040 0.00063 0.00023 -0.00925 D70 2.86887 -0.00003 -0.00479 0.00477 -0.00002 2.86885 D71 -1.21538 -0.00002 -0.00434 0.00510 0.00077 -1.21461 D72 0.75713 -0.00003 -0.00425 0.00473 0.00048 0.75761 D73 0.83082 0.00002 -0.00594 0.00594 -0.00001 0.83081 D74 3.02975 0.00003 -0.00549 0.00627 0.00078 3.03053 D75 -1.28093 0.00002 -0.00540 0.00590 0.00049 -1.28044 D76 -1.22595 0.00002 -0.00640 0.00668 0.00028 -1.22567 D77 0.97299 0.00003 -0.00594 0.00702 0.00107 0.97406 D78 2.94549 0.00002 -0.00586 0.00664 0.00078 2.94627 D79 2.97885 -0.00002 0.00200 -0.00830 -0.00630 2.97255 D80 -0.17508 -0.00001 0.00178 -0.00781 -0.00602 -0.18111 D81 0.75029 -0.00002 0.00136 -0.00817 -0.00681 0.74349 D82 -2.40364 -0.00001 0.00114 -0.00767 -0.00653 -2.41017 D83 -1.21952 -0.00000 0.00082 -0.00751 -0.00670 -1.22622 D84 1.90973 0.00001 0.00060 -0.00702 -0.00642 1.90331 D85 2.95605 -0.00000 0.00262 -0.01350 -0.01088 2.94517 D86 -1.23186 -0.00005 0.00284 -0.01504 -0.01220 -1.24407 D87 0.82385 -0.00004 0.00283 -0.01491 -0.01208 0.81176 D88 -0.17384 -0.00001 0.00282 -0.01396 -0.01114 -0.18498 D89 1.92143 -0.00006 0.00304 -0.01551 -0.01246 1.90897 D90 -2.30604 -0.00005 0.00304 -0.01538 -0.01234 -2.31839 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.243855 0.001800 NO RMS Displacement 0.048504 0.001200 NO Predicted change in Energy=-4.770720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096816 -0.080596 -0.047071 2 8 0 -0.234121 -0.194165 1.278996 3 6 0 1.411072 -0.050105 -0.472931 4 6 0 1.901695 0.459174 -1.679420 5 6 0 3.266376 0.458885 -1.965035 6 6 0 4.174934 -0.059046 -1.047689 7 6 0 3.700528 -0.561710 0.162595 8 6 0 2.339242 -0.545717 0.445601 9 1 0 1.937793 -0.888437 1.392205 10 1 0 4.399539 -0.957735 0.893644 11 1 0 5.237585 -0.061152 -1.268147 12 1 0 3.619594 0.870616 -2.905795 13 1 0 1.221583 0.881329 -2.409804 14 6 0 -0.748570 -1.304523 -0.806394 15 6 0 -1.269078 -2.332284 -0.019949 16 6 0 -1.877463 -3.446213 -0.592777 17 6 0 -1.985669 -3.554702 -1.976836 18 6 0 -1.472852 -2.536168 -2.776690 19 6 0 -0.860170 -1.428496 -2.195023 20 1 0 -0.460045 -0.657515 -2.843555 21 1 0 -1.547297 -2.605638 -3.857902 22 1 0 -2.461983 -4.419426 -2.427739 23 1 0 -2.272113 -4.233722 0.043045 24 1 0 -1.172697 -2.199786 1.052384 25 6 0 -0.788864 1.243628 -0.566668 26 6 0 -2.182827 1.340679 0.027526 27 6 0 -2.871650 2.672103 -0.040210 28 6 0 -4.345460 2.670168 0.355490 29 1 0 -4.703060 3.693421 0.467675 30 1 0 -4.930094 2.167614 -0.421560 31 1 0 -4.498969 2.111783 1.282506 32 8 0 -2.334281 3.713559 -0.369151 33 1 0 -2.856895 0.582123 -0.389988 34 1 0 -2.072213 1.057844 1.088960 35 1 0 -0.189368 2.083108 -0.208725 36 1 0 -0.829685 1.313910 -1.658877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337985 0.000000 3 C 1.567167 2.407626 0.000000 4 C 2.636278 3.706857 1.398461 0.000000 5 C 3.909052 4.817021 2.434666 1.394249 0.000000 6 C 4.387431 4.987132 2.823006 2.415627 1.391135 7 C 3.833439 4.106446 2.430482 2.769662 2.399357 8 C 2.528525 2.727697 1.396722 2.391018 2.771275 9 H 2.619877 2.282989 2.111627 3.354436 3.853760 10 H 4.676701 4.711936 3.409143 3.855842 3.385693 11 H 5.472407 6.036985 3.908285 3.401183 2.154474 12 H 4.784225 5.787690 3.412349 2.150455 1.085962 13 H 2.871582 4.108894 2.157533 1.083617 2.134819 14 C 1.580934 2.417934 2.519685 3.301016 4.535619 15 C 2.538707 2.707388 3.549188 4.538710 5.669596 16 C 3.846540 4.096330 4.728887 5.542100 6.602420 17 C 4.400133 4.996156 5.107032 5.595646 6.610067 18 C 3.920986 4.844381 4.450262 4.643667 5.664751 19 C 2.648253 3.739561 3.166086 3.384825 4.543510 20 H 2.878384 4.154656 3.080565 2.860074 3.988027 21 H 4.796058 5.824720 5.171143 5.102392 6.012129 22 H 5.485165 6.046163 6.157336 6.588050 7.538309 23 H 4.689189 4.690310 5.597743 6.512360 7.531786 24 H 2.618642 2.225937 3.691013 4.897419 5.989884 25 C 1.581923 2.404468 2.553869 3.015409 4.360759 26 C 2.525278 2.778377 3.885981 4.513760 5.868702 27 C 3.908593 4.112464 5.093071 5.510797 6.802841 28 C 5.077374 5.095132 6.420578 6.932264 8.259216 29 H 5.977094 5.978544 7.230583 7.661146 8.938244 30 H 5.343713 5.524677 6.717984 7.153623 8.513765 31 H 5.094433 4.848334 6.533292 7.243799 8.577830 32 O 4.416515 4.732586 5.310707 5.500120 6.671365 33 H 2.859165 3.204228 4.315337 4.931727 6.323797 34 H 2.547313 2.232089 3.974962 4.879987 6.179495 35 H 2.171708 2.720531 2.679890 3.028638 4.202962 36 H 2.253811 3.355605 2.878888 2.862068 4.195535 6 7 8 9 10 6 C 0.000000 7 C 1.393743 0.000000 8 C 2.415891 1.390485 0.000000 9 H 3.412590 2.173919 1.083825 0.000000 10 H 2.151014 1.086225 2.148331 2.512680 0.000000 11 H 1.085280 2.158733 3.401783 4.318622 2.485865 12 H 2.150635 3.387200 3.857091 4.939182 4.287997 13 H 3.385549 3.852890 3.382152 4.254444 4.939061 14 C 5.084322 4.613586 3.417288 3.496213 5.432625 15 C 5.988416 5.278753 4.053212 3.789841 5.904004 16 C 6.950637 6.324944 5.222231 5.003853 6.913951 17 C 7.143945 6.772592 5.798883 5.818330 7.466912 18 C 6.404925 6.269110 5.373743 5.632691 7.102660 19 C 5.342663 5.206692 4.241277 4.581317 6.117681 20 H 5.006629 5.133857 4.320538 4.872845 6.137780 21 H 6.864864 6.919661 6.153747 6.531329 7.788301 22 H 8.060156 7.718053 6.805399 6.813067 8.372298 23 H 7.757708 7.012161 5.918448 5.543868 7.481080 24 H 6.131087 5.217599 3.929102 3.392678 5.711191 25 C 5.154380 4.893435 3.743192 3.977127 5.822202 26 C 6.598215 6.184755 4.917558 4.879633 7.025696 27 C 7.624207 7.327496 6.143596 6.153048 8.180342 28 C 9.056193 8.672956 7.418576 7.295047 9.482948 29 H 9.756850 9.424410 8.219780 8.120906 10.230934 30 H 9.394232 9.070727 7.807521 7.732856 9.926713 31 H 9.240071 8.696753 7.384026 7.102483 9.421072 32 O 7.553996 7.414823 6.375505 6.521607 8.292164 33 H 7.091565 6.679334 5.382385 5.322386 7.528261 34 H 6.696234 6.066765 4.737747 4.467674 6.781171 35 H 4.933540 4.718499 3.705770 3.989721 5.614269 36 H 5.225397 5.230540 4.234281 4.671014 6.246641 11 12 13 14 15 11 H 0.000000 12 H 2.483541 0.000000 13 H 4.280177 2.448791 0.000000 14 C 6.131332 5.312209 3.351175 0.000000 15 C 7.003763 6.518112 4.716154 1.394890 0.000000 16 C 7.908139 7.362248 5.624348 2.430405 1.392516 17 C 8.054969 7.201762 5.491111 2.821995 2.416033 18 C 7.309677 6.128283 4.367365 2.433845 2.771771 19 C 6.317542 5.085214 3.116909 1.398612 2.390603 20 H 5.941426 4.356893 2.320357 2.156824 3.381144 21 H 7.695185 6.299811 4.682161 3.412121 3.857721 22 H 8.923147 8.074569 6.454997 3.907322 3.402445 23 H 8.690519 8.334394 6.662291 3.409243 2.150701 24 H 7.144952 6.932575 5.216569 2.106285 1.084778 25 C 6.205852 5.004513 2.751419 2.559719 3.649199 26 C 7.662011 6.518698 4.212076 3.122436 3.785214 27 C 8.645126 7.320736 5.057312 4.572533 5.254762 28 C 10.096091 8.792977 6.468289 5.485048 5.884692 29 H 10.766909 9.413560 7.161644 6.499284 6.952634 30 H 10.443458 8.997266 6.591721 5.448760 5.814930 31 H 10.296988 9.219188 6.918952 5.486360 5.646088 32 O 8.508219 7.068630 4.982968 5.280796 6.148887 33 H 8.167348 6.953950 4.561049 2.859696 3.339440 34 H 7.761523 6.956276 4.808492 3.305325 3.656182 35 H 5.930602 4.822086 2.877465 3.485105 4.549406 36 H 6.233397 4.641918 2.226819 2.754904 4.021676 16 17 18 19 20 16 C 0.000000 17 C 1.392515 0.000000 18 C 2.400284 1.392896 0.000000 19 C 2.770064 2.415596 1.393073 0.000000 20 H 3.853817 3.387096 2.135319 1.084023 0.000000 21 H 3.387715 2.152046 1.085996 2.150110 2.450755 22 H 2.157751 1.085328 2.155645 3.400827 4.281662 23 H 1.086365 2.150125 3.386947 3.856400 4.940173 24 H 2.181015 3.416561 3.855522 3.352344 4.250272 25 C 4.814596 5.142459 4.431579 3.129995 2.984406 26 C 4.836564 5.293495 4.837110 3.789126 3.899213 27 C 6.223144 6.580925 6.047400 5.050166 4.976036 28 C 6.663357 7.053890 6.720741 5.954108 6.033557 29 H 7.751318 8.117582 7.730972 6.934825 6.920843 30 H 6.392412 6.620682 6.294818 5.713271 5.816249 31 H 6.424975 7.003502 6.872984 6.153669 6.403616 32 O 7.177815 7.452100 6.752584 5.652216 5.361131 33 H 4.150650 4.515578 4.163611 3.359710 3.647134 34 H 4.811724 5.539149 5.312194 4.293655 4.583254 35 H 5.794010 6.175582 5.438703 4.089831 3.811379 36 H 4.989305 5.014058 4.060329 2.794489 2.329509 21 22 23 24 25 21 H 0.000000 22 H 2.484319 0.000000 23 H 4.288753 2.485017 0.000000 24 H 4.941249 4.324386 2.522771 0.000000 25 C 5.120966 6.191372 5.707288 3.824363 0.000000 26 C 5.574394 6.267779 5.575137 3.821726 1.518426 27 C 6.647047 7.493857 6.932300 5.274040 2.579864 28 C 7.308660 7.845775 7.215267 5.853933 3.941417 29 H 8.267261 8.900794 8.302373 6.894580 4.732049 30 H 6.784961 7.314740 6.946785 5.946825 4.245539 31 H 7.575634 7.782796 6.838171 5.450382 4.235330 32 O 7.261059 8.390443 7.958206 6.191744 2.920255 33 H 4.889099 5.415152 4.870508 3.557524 2.178431 34 H 6.178032 6.520703 5.397644 3.379736 2.102999 35 H 6.094654 7.236833 6.656092 4.571708 1.091900 36 H 4.551212 6.010547 5.979410 4.451365 1.095229 26 27 28 29 30 26 C 0.000000 27 C 1.500585 0.000000 28 C 2.559703 1.526007 0.000000 29 H 3.475730 2.157568 1.089730 0.000000 30 H 2.903959 2.153399 1.094607 1.780553 0.000000 31 H 2.744830 2.170646 1.093032 1.790861 1.758643 32 O 2.410571 1.217209 2.378783 2.512329 3.021744 33 H 1.097312 2.119098 2.670486 3.718076 2.610160 34 H 1.104026 2.126019 2.881878 3.775397 3.417711 35 H 2.140303 2.751354 4.235101 4.839839 4.746254 36 H 2.162328 2.938433 4.272912 5.018698 4.367278 31 32 33 34 35 31 H 0.000000 32 O 3.159040 0.000000 33 H 2.798840 3.174815 0.000000 34 H 2.652809 3.040985 1.740496 0.000000 35 H 4.560401 2.699030 3.066189 2.506044 0.000000 36 H 4.769903 3.112157 2.501034 3.026558 1.761992 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.115980 -0.240965 0.555025 2 8 0 0.127954 -0.371424 1.864101 3 6 0 -1.538324 -0.777682 0.174387 4 6 0 -1.940870 -1.166649 -1.107157 5 6 0 -3.226609 -1.649100 -1.348085 6 6 0 -4.145039 -1.748134 -0.307924 7 6 0 -3.754375 -1.372351 0.976089 8 6 0 -2.466085 -0.904685 1.210707 9 1 0 -2.113465 -0.643589 2.201750 10 1 0 -4.456972 -1.456189 1.800234 11 1 0 -5.146698 -2.122554 -0.493183 12 1 0 -3.508029 -1.953720 -2.351740 13 1 0 -1.245566 -1.113780 -1.936603 14 6 0 -0.077051 1.273794 0.104091 15 6 0 0.104338 2.227476 1.105742 16 6 0 0.168093 3.586622 0.809499 17 6 0 0.057577 4.025441 -0.507438 18 6 0 -0.121907 3.085947 -1.520006 19 6 0 -0.190908 1.728754 -1.213544 20 1 0 -0.342961 1.022142 -2.021433 21 1 0 -0.211664 3.411108 -2.552286 22 1 0 0.110011 5.083477 -0.743544 23 1 0 0.307287 4.308525 1.609292 24 1 0 0.196912 1.839314 2.114456 25 6 0 0.959436 -1.032771 -0.292916 26 6 0 2.346406 -0.691526 0.222338 27 6 0 3.476581 -1.588642 -0.189538 28 6 0 4.874894 -1.084453 0.155733 29 1 0 5.605999 -1.877932 0.002799 30 1 0 5.124858 -0.235513 -0.488458 31 1 0 4.915738 -0.725839 1.187452 32 8 0 3.340613 -2.660080 -0.750903 33 1 0 2.624596 0.343572 -0.012769 34 1 0 2.266439 -0.712877 1.323257 35 1 0 0.773171 -2.097371 -0.137421 36 1 0 0.890741 -0.843192 -1.369423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4158185 0.2894326 0.2053514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.1858679104 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.28D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.65D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.006670 -0.000547 -0.000065 Ang= -0.77 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) = -808.760085601 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.000290757 -0.000135748 0.000212431 2 8 0.000015251 -0.000018032 -0.000103875 3 6 0.000242467 0.000207143 -0.000103576 4 6 -0.000067363 -0.000022005 0.000099424 5 6 0.000065355 -0.000002528 -0.000009487 6 6 -0.000008137 -0.000005248 -0.000058017 7 6 0.000046454 0.000000326 0.000051880 8 6 -0.000212315 0.000053205 -0.000006564 9 1 0.000046351 -0.000081381 -0.000026524 10 1 -0.000006879 -0.000002857 -0.000001242 11 1 0.000010588 0.000022588 0.000001126 12 1 0.000007329 0.000002701 -0.000002509 13 1 -0.000025477 -0.000069374 -0.000034031 14 6 0.000011337 0.000058020 0.000047693 15 6 0.000039818 -0.000046542 0.000012464 16 6 0.000032380 0.000041598 0.000078118 17 6 0.000006161 0.000034360 -0.000082529 18 6 -0.000036550 -0.000078724 0.000002842 19 6 0.000063278 0.000051371 0.000011816 20 1 -0.000048188 -0.000014571 0.000018630 21 1 -0.000018174 -0.000016268 -0.000011347 22 1 -0.000005490 -0.000000273 -0.000010767 23 1 0.000005680 -0.000010662 -0.000015886 24 1 -0.000048535 0.000026902 -0.000008490 25 6 0.000128596 0.000002472 -0.000067192 26 6 0.000041388 0.000065496 0.000069500 27 6 0.000020651 -0.000027789 0.000025601 28 6 0.000010639 -0.000012326 0.000081247 29 1 0.000000696 0.000005460 0.000001047 30 1 0.000014706 0.000044812 -0.000043242 31 1 -0.000015113 -0.000019213 -0.000028736 32 8 -0.000029442 -0.000012216 -0.000049317 33 1 -0.000005316 -0.000049867 0.000005121 34 1 -0.000017198 -0.000000064 -0.000039419 35 1 0.000004495 -0.000030553 0.000000917 36 1 0.000021312 0.000039785 -0.000017112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290757 RMS 0.000065951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217451 RMS 0.000035676 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 DE= -5.50D-05 DEPred=-4.77D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.1474D-01 5.8152D-01 Trust test= 1.15D+00 RLast= 1.94D-01 DXMaxT set to 5.15D-01 ITU= 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00287 0.00461 0.00497 0.00568 Eigenvalues --- 0.00609 0.01350 0.01432 0.01970 0.02153 Eigenvalues --- 0.02167 0.02192 0.02195 0.02204 0.02210 Eigenvalues --- 0.02223 0.02227 0.02236 0.02240 0.02241 Eigenvalues --- 0.02251 0.02255 0.02308 0.02509 0.02792 Eigenvalues --- 0.03640 0.03751 0.04968 0.05284 0.06282 Eigenvalues --- 0.07163 0.07391 0.07422 0.07711 0.08978 Eigenvalues --- 0.10155 0.11673 0.13346 0.14669 0.15508 Eigenvalues --- 0.15962 0.15973 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16011 0.16023 0.16083 Eigenvalues --- 0.16306 0.17996 0.19962 0.21036 0.21980 Eigenvalues --- 0.21986 0.22002 0.22087 0.22456 0.23298 Eigenvalues --- 0.23450 0.24641 0.24989 0.25205 0.26242 Eigenvalues --- 0.27900 0.28391 0.28541 0.30393 0.30881 Eigenvalues --- 0.31295 0.34005 0.34353 0.34366 0.34395 Eigenvalues --- 0.34680 0.34845 0.35019 0.35500 0.35563 Eigenvalues --- 0.35580 0.35590 0.35607 0.35611 0.35644 Eigenvalues --- 0.35657 0.36065 0.36170 0.39881 0.42479 Eigenvalues --- 0.42688 0.42838 0.43000 0.44893 0.46666 Eigenvalues --- 0.46858 0.47196 0.47285 0.47388 0.47937 Eigenvalues --- 0.48156 1.00085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.61239363D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56296 1.10195 -0.12549 0.02396 -1.74373 RFO-DIIS coefs: 0.79867 0.39157 0.03309 -0.04297 0.00000 Iteration 1 RMS(Cart)= 0.02997520 RMS(Int)= 0.00035560 Iteration 2 RMS(Cart)= 0.00059741 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52843 -0.00010 -0.00089 0.00112 0.00023 2.52866 R2 2.96152 0.00012 -0.00061 0.00037 -0.00025 2.96127 R3 2.98753 -0.00006 -0.00117 0.00031 -0.00086 2.98667 R4 2.98940 -0.00005 -0.00099 -0.00008 -0.00107 2.98833 R5 2.64271 -0.00008 0.00035 -0.00066 -0.00031 2.64240 R6 2.63942 -0.00008 0.00009 0.00035 0.00044 2.63986 R7 2.63475 0.00006 0.00002 0.00042 0.00044 2.63518 R8 2.04774 0.00001 -0.00040 0.00022 -0.00018 2.04756 R9 2.62886 -0.00002 0.00011 -0.00045 -0.00034 2.62852 R10 2.05217 0.00001 0.00004 -0.00001 0.00003 2.05220 R11 2.63379 0.00005 0.00004 0.00039 0.00044 2.63423 R12 2.05088 0.00001 -0.00000 0.00000 -0.00000 2.05088 R13 2.62764 0.00006 -0.00025 -0.00015 -0.00040 2.62724 R14 2.05267 -0.00000 0.00003 -0.00006 -0.00003 2.05264 R15 2.04813 -0.00001 0.00022 -0.00028 -0.00006 2.04807 R16 2.63596 0.00001 -0.00002 -0.00001 -0.00003 2.63593 R17 2.64299 0.00002 0.00029 -0.00019 0.00010 2.64309 R18 2.63147 -0.00002 -0.00000 0.00004 0.00004 2.63152 R19 2.04993 -0.00001 0.00019 -0.00012 0.00007 2.05001 R20 2.63147 0.00006 -0.00000 0.00007 0.00006 2.63153 R21 2.05293 -0.00000 0.00003 -0.00003 0.00000 2.05294 R22 2.63219 -0.00006 0.00010 -0.00012 -0.00002 2.63217 R23 2.05097 0.00001 0.00002 -0.00000 0.00002 2.05100 R24 2.63253 0.00007 0.00003 0.00004 0.00007 2.63259 R25 2.05224 0.00001 0.00003 0.00001 0.00004 2.05228 R26 2.04851 -0.00004 -0.00022 0.00014 -0.00008 2.04843 R27 2.86941 -0.00001 -0.00051 0.00044 -0.00007 2.86934 R28 2.06339 -0.00002 -0.00005 0.00003 -0.00003 2.06336 R29 2.06968 0.00002 0.00022 -0.00001 0.00021 2.06989 R30 2.83569 -0.00002 0.00019 -0.00016 0.00003 2.83572 R31 2.07362 0.00004 0.00003 0.00007 0.00011 2.07372 R32 2.08631 -0.00004 -0.00032 -0.00005 -0.00037 2.08594 R33 2.88373 -0.00001 0.00007 -0.00006 0.00001 2.88374 R34 2.30019 -0.00001 0.00002 -0.00003 -0.00001 2.30018 R35 2.05929 0.00000 0.00002 -0.00001 0.00001 2.05930 R36 2.06851 0.00000 -0.00001 -0.00001 -0.00002 2.06849 R37 2.06553 -0.00001 -0.00001 -0.00001 -0.00002 2.06551 A1 1.94949 0.00005 -0.00404 0.00090 -0.00316 1.94634 A2 1.94766 -0.00007 -0.00195 0.00259 0.00064 1.94829 A3 1.93018 0.00006 -0.00040 0.00044 0.00004 1.93021 A4 1.85585 0.00008 0.00271 -0.00127 0.00145 1.85730 A5 1.89166 -0.00022 0.00287 -0.00168 0.00120 1.89285 A6 1.88594 0.00010 0.00116 -0.00122 -0.00001 1.88593 A7 2.18840 -0.00001 0.00161 -0.00105 0.00060 2.18899 A8 2.04181 -0.00004 -0.00139 0.00100 -0.00035 2.04146 A9 2.05267 0.00004 -0.00041 0.00007 -0.00033 2.05235 A10 2.11770 0.00001 -0.00001 0.00009 0.00006 2.11777 A11 2.09807 -0.00002 0.00022 -0.00046 -0.00023 2.09784 A12 2.06727 0.00001 -0.00021 0.00039 0.00018 2.06745 A13 2.09931 -0.00002 0.00020 -0.00002 0.00018 2.09949 A14 2.08949 0.00001 -0.00001 -0.00003 -0.00004 2.08945 A15 2.09437 0.00000 -0.00019 0.00004 -0.00014 2.09423 A16 2.07669 -0.00001 -0.00015 -0.00001 -0.00016 2.07653 A17 2.10164 -0.00000 0.00011 -0.00000 0.00010 2.10174 A18 2.10480 0.00001 0.00005 0.00002 0.00006 2.10486 A19 2.10114 -0.00000 -0.00009 -0.00000 -0.00010 2.10104 A20 2.09079 0.00001 0.00020 -0.00002 0.00017 2.09097 A21 2.09119 -0.00000 -0.00010 0.00003 -0.00007 2.09112 A22 2.11860 -0.00002 0.00048 -0.00010 0.00038 2.11898 A23 2.02688 0.00007 0.00076 0.00160 0.00237 2.02925 A24 2.13737 -0.00004 -0.00121 -0.00153 -0.00273 2.13464 A25 2.04144 -0.00003 -0.00111 0.00141 0.00030 2.04174 A26 2.18755 0.00003 0.00125 -0.00163 -0.00038 2.18717 A27 2.05409 -0.00001 -0.00015 0.00023 0.00008 2.05417 A28 2.11823 -0.00000 0.00019 -0.00025 -0.00006 2.11817 A29 2.01993 -0.00000 -0.00030 0.00008 -0.00022 2.01971 A30 2.14500 0.00000 0.00010 0.00017 0.00028 2.14528 A31 2.10034 0.00001 -0.00004 0.00005 0.00000 2.10034 A32 2.09189 0.00001 -0.00002 0.00016 0.00015 2.09204 A33 2.09095 -0.00002 0.00006 -0.00021 -0.00015 2.09081 A34 2.07736 0.00000 -0.00003 0.00009 0.00006 2.07742 A35 2.10494 0.00001 0.00001 0.00001 0.00002 2.10496 A36 2.10089 -0.00001 0.00002 -0.00011 -0.00008 2.10080 A37 2.09853 -0.00001 0.00007 -0.00011 -0.00004 2.09849 A38 2.09404 -0.00002 -0.00005 -0.00014 -0.00019 2.09385 A39 2.09061 0.00003 -0.00002 0.00025 0.00023 2.09084 A40 2.11781 0.00000 -0.00003 -0.00001 -0.00004 2.11776 A41 2.09613 0.00001 0.00019 -0.00049 -0.00030 2.09582 A42 2.06923 -0.00001 -0.00015 0.00050 0.00035 2.06958 A43 1.90348 -0.00004 -0.00044 0.00062 0.00018 1.90366 A44 1.87100 -0.00001 -0.00078 0.00019 -0.00059 1.87042 A45 1.97967 0.00003 0.00159 -0.00069 0.00089 1.98056 A46 1.90351 0.00002 -0.00094 -0.00008 -0.00103 1.90249 A47 1.93042 0.00002 0.00037 0.00001 0.00038 1.93080 A48 1.87344 -0.00002 0.00008 -0.00004 0.00004 1.87348 A49 2.04931 -0.00001 -0.00021 -0.00013 -0.00033 2.04898 A50 1.95073 -0.00002 -0.00032 0.00011 -0.00020 1.95053 A51 1.84198 0.00001 0.00079 0.00015 0.00094 1.84292 A52 1.89041 0.00002 -0.00003 0.00007 0.00004 1.89045 A53 1.89304 -0.00000 0.00004 -0.00000 0.00004 1.89308 A54 1.82374 -0.00001 -0.00027 -0.00022 -0.00049 1.82325 A55 2.01585 0.00003 0.00000 0.00025 0.00025 2.01610 A56 2.17572 -0.00000 0.00011 -0.00028 -0.00017 2.17555 A57 2.09155 -0.00003 -0.00011 0.00004 -0.00007 2.09148 A58 1.92030 -0.00000 0.00002 -0.00008 -0.00006 1.92024 A59 1.90958 -0.00005 -0.00002 -0.00023 -0.00025 1.90933 A60 1.93500 0.00004 -0.00002 0.00021 0.00019 1.93519 A61 1.90596 -0.00001 0.00003 -0.00013 -0.00010 1.90586 A62 1.92442 0.00001 0.00001 0.00011 0.00012 1.92454 A63 1.86765 0.00002 -0.00001 0.00011 0.00010 1.86775 D1 -2.77755 -0.00001 0.04763 0.00109 0.04873 -2.72883 D2 0.33674 0.00001 0.04366 0.00168 0.04535 0.38209 D3 1.37704 0.00000 0.05070 -0.00180 0.04887 1.42591 D4 -1.79186 0.00002 0.04672 -0.00121 0.04550 -1.74636 D5 -0.64685 -0.00005 0.04646 0.00108 0.04756 -0.59929 D6 2.46744 -0.00004 0.04248 0.00168 0.04418 2.51163 D7 -0.07355 -0.00000 0.00648 -0.00023 0.00625 -0.06730 D8 3.05179 -0.00000 0.00596 0.00069 0.00665 3.05844 D9 2.05621 0.00006 0.00212 0.00158 0.00369 2.05990 D10 -1.10164 0.00007 0.00161 0.00250 0.00410 -1.09754 D11 -2.19924 -0.00010 0.00741 -0.00161 0.00581 -2.19343 D12 0.92609 -0.00010 0.00690 -0.00069 0.00621 0.93231 D13 -0.83861 -0.00002 -0.00376 -0.00038 -0.00414 -0.84275 D14 1.22001 -0.00002 -0.00554 -0.00004 -0.00558 1.21442 D15 -2.99838 -0.00003 -0.00503 -0.00037 -0.00540 -3.00378 D16 -2.98108 0.00003 -0.00036 -0.00067 -0.00103 -2.98211 D17 -0.92246 0.00002 -0.00214 -0.00033 -0.00247 -0.92493 D18 1.14234 0.00002 -0.00163 -0.00066 -0.00229 1.14005 D19 1.29783 -0.00000 -0.00565 0.00231 -0.00333 1.29450 D20 -2.92674 -0.00001 -0.00743 0.00265 -0.00478 -2.93152 D21 -0.86194 -0.00002 -0.00692 0.00232 -0.00460 -0.86653 D22 3.12738 -0.00002 -0.00510 -0.00085 -0.00596 3.12142 D23 0.00440 -0.00004 -0.00465 -0.00194 -0.00661 -0.00221 D24 0.01324 -0.00003 -0.00111 -0.00145 -0.00256 0.01068 D25 -3.10974 -0.00005 -0.00066 -0.00255 -0.00321 -3.11295 D26 -3.14107 0.00002 0.00471 0.00079 0.00551 -3.13556 D27 -0.02665 0.00004 0.00617 -0.00007 0.00608 -0.02057 D28 -0.02459 0.00003 0.00111 0.00132 0.00242 -0.02217 D29 3.08983 0.00005 0.00256 0.00045 0.00299 3.09282 D30 0.00501 0.00001 0.00041 0.00060 0.00102 0.00602 D31 -3.13029 0.00001 0.00001 0.00059 0.00061 -3.12969 D32 3.12831 0.00003 -0.00002 0.00167 0.00165 3.12996 D33 -0.00699 0.00003 -0.00042 0.00166 0.00124 -0.00575 D34 -0.01229 0.00002 0.00031 0.00043 0.00074 -0.01155 D35 3.14066 0.00001 -0.00043 0.00067 0.00023 3.14089 D36 3.12299 0.00002 0.00071 0.00044 0.00115 3.12414 D37 -0.00725 0.00001 -0.00003 0.00067 0.00064 -0.00660 D38 0.00111 -0.00001 -0.00030 -0.00057 -0.00087 0.00024 D39 -3.12813 -0.00002 -0.00087 -0.00058 -0.00145 -3.12959 D40 3.13133 -0.00001 0.00044 -0.00080 -0.00036 3.13097 D41 0.00208 -0.00001 -0.00013 -0.00081 -0.00095 0.00114 D42 0.01781 -0.00001 -0.00042 -0.00033 -0.00075 0.01706 D43 -3.09487 -0.00003 -0.00196 0.00054 -0.00143 -3.09630 D44 -3.13613 -0.00001 0.00015 -0.00032 -0.00016 -3.13629 D45 0.03438 -0.00002 -0.00139 0.00056 -0.00085 0.03353 D46 3.12859 0.00001 0.00009 0.00034 0.00043 3.12903 D47 -0.00654 0.00003 0.00072 0.00038 0.00111 -0.00542 D48 0.00198 0.00001 0.00056 -0.00049 0.00007 0.00204 D49 -3.13315 0.00002 0.00120 -0.00045 0.00075 -3.13241 D50 -3.12177 -0.00000 0.00020 -0.00053 -0.00032 -3.12209 D51 0.02727 -0.00002 -0.00032 -0.00043 -0.00075 0.02651 D52 0.00347 -0.00000 -0.00033 0.00041 0.00008 0.00355 D53 -3.13069 -0.00002 -0.00085 0.00050 -0.00035 -3.13103 D54 -0.00568 -0.00001 -0.00042 0.00023 -0.00019 -0.00587 D55 3.13864 -0.00000 -0.00003 0.00009 0.00007 3.13870 D56 3.12898 -0.00003 -0.00110 0.00018 -0.00092 3.12806 D57 -0.00989 -0.00002 -0.00071 0.00005 -0.00066 -0.01055 D58 0.00386 0.00000 0.00003 0.00014 0.00016 0.00402 D59 -3.13799 0.00001 0.00033 -0.00010 0.00023 -3.13776 D60 -3.14046 -0.00000 -0.00036 0.00027 -0.00010 -3.14055 D61 0.00088 0.00000 -0.00006 0.00004 -0.00002 0.00086 D62 0.00150 0.00000 0.00021 -0.00022 -0.00001 0.00149 D63 3.13976 0.00001 0.00037 -0.00025 0.00012 3.13988 D64 -3.13984 -0.00000 -0.00010 0.00001 -0.00008 -3.13992 D65 -0.00158 0.00000 0.00006 -0.00002 0.00005 -0.00153 D66 -0.00525 -0.00001 -0.00005 -0.00006 -0.00011 -0.00536 D67 3.12901 0.00001 0.00046 -0.00015 0.00031 3.12932 D68 3.13967 -0.00001 -0.00021 -0.00003 -0.00024 3.13943 D69 -0.00925 0.00001 0.00030 -0.00013 0.00018 -0.00907 D70 2.86885 -0.00002 0.00368 -0.00041 0.00327 2.87213 D71 -1.21461 -0.00001 0.00318 -0.00032 0.00286 -1.21175 D72 0.75761 -0.00002 0.00315 -0.00044 0.00271 0.76032 D73 0.83081 0.00001 0.00539 -0.00094 0.00445 0.83526 D74 3.03053 0.00002 0.00488 -0.00085 0.00404 3.03457 D75 -1.28044 0.00001 0.00486 -0.00097 0.00389 -1.27655 D76 -1.22567 0.00000 0.00565 -0.00085 0.00480 -1.22086 D77 0.97406 0.00002 0.00514 -0.00075 0.00439 0.97845 D78 2.94627 0.00000 0.00512 -0.00088 0.00424 2.95051 D79 2.97255 -0.00001 0.00015 -0.00024 -0.00009 2.97246 D80 -0.18111 -0.00000 0.00046 0.00013 0.00059 -0.18052 D81 0.74349 -0.00001 0.00078 -0.00036 0.00042 0.74391 D82 -2.41017 0.00000 0.00109 0.00001 0.00110 -2.40907 D83 -1.22622 -0.00000 0.00108 -0.00013 0.00095 -1.22527 D84 1.90331 0.00001 0.00139 0.00024 0.00163 1.90494 D85 2.94517 -0.00000 0.00076 -0.00339 -0.00263 2.94254 D86 -1.24407 -0.00004 0.00079 -0.00374 -0.00294 -1.24701 D87 0.81176 -0.00003 0.00075 -0.00361 -0.00287 0.80890 D88 -0.18498 -0.00001 0.00047 -0.00374 -0.00327 -0.18825 D89 1.90897 -0.00005 0.00050 -0.00409 -0.00359 1.90538 D90 -2.31839 -0.00004 0.00045 -0.00396 -0.00351 -2.32190 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.155714 0.001800 NO RMS Displacement 0.030012 0.001200 NO Predicted change in Energy=-2.599497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094554 -0.076385 -0.049508 2 8 0 -0.226163 -0.183408 1.277803 3 6 0 1.412728 -0.046916 -0.477103 4 6 0 1.908316 0.505936 -1.662002 5 6 0 3.273433 0.506510 -1.946661 6 6 0 4.177157 -0.055279 -1.050876 7 6 0 3.697601 -0.603859 0.137506 8 6 0 2.336436 -0.588475 0.420089 9 1 0 1.933955 -0.968679 1.351787 10 1 0 4.392563 -1.036018 0.851731 11 1 0 5.239959 -0.056558 -1.270608 12 1 0 3.630638 0.953016 -2.869905 13 1 0 1.231944 0.961302 -2.375570 14 6 0 -0.747971 -1.303927 -0.800572 15 6 0 -1.271459 -2.325227 -0.007741 16 6 0 -1.881102 -3.441976 -0.573753 17 6 0 -1.987761 -3.559702 -1.957209 18 6 0 -1.471992 -2.547688 -2.763398 19 6 0 -0.857904 -1.437207 -2.188525 20 1 0 -0.455636 -0.671142 -2.841471 21 1 0 -1.545427 -2.624581 -3.844199 22 1 0 -2.465232 -4.426535 -2.402837 23 1 0 -2.278207 -4.224408 0.066793 24 1 0 -1.176789 -2.184933 1.063792 25 6 0 -0.789148 1.244446 -0.572612 26 6 0 -2.182824 1.341126 0.022221 27 6 0 -2.875239 2.670273 -0.053471 28 6 0 -4.348772 2.667325 0.343268 29 1 0 -4.708009 3.690414 0.451704 30 1 0 -4.932882 2.160984 -0.431702 31 1 0 -4.500903 2.112128 1.272411 32 8 0 -2.340867 3.710805 -0.390109 33 1 0 -2.855013 0.578136 -0.390362 34 1 0 -2.071563 1.064900 1.085125 35 1 0 -0.191322 2.085788 -0.216295 36 1 0 -0.830286 1.312612 -1.665055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338107 0.000000 3 C 1.567037 2.405055 0.000000 4 C 2.636423 3.697790 1.398298 0.000000 5 C 3.909257 4.808360 2.434769 1.394480 0.000000 6 C 4.387562 4.982810 2.823359 2.415797 1.390955 7 C 3.833229 4.107674 2.430756 2.769731 2.399289 8 C 2.528334 2.732520 1.396953 2.390842 2.771003 9 H 2.621959 2.299616 2.113331 3.355305 3.853588 10 H 4.676254 4.716049 3.409332 3.855899 3.385682 11 H 5.472523 6.032328 3.908636 3.401386 2.154371 12 H 4.784492 5.776665 3.412402 2.150652 1.085976 13 H 2.871751 4.096776 2.157165 1.083520 2.135058 14 C 1.580478 2.418158 2.520581 3.327691 4.556632 15 C 2.538531 2.707887 3.551881 4.567607 5.695102 16 C 3.846269 4.096992 4.731288 5.579425 6.636614 17 C 4.399665 4.996788 5.108200 5.638792 6.649387 18 C 3.920443 4.844916 4.450013 4.686595 5.702126 19 C 2.647628 3.739858 3.165066 3.421258 4.572142 20 H 2.877356 4.154391 3.077446 2.892219 4.011671 21 H 4.795625 5.825349 5.170336 5.146889 6.051925 22 H 5.484713 6.046873 6.158579 6.633704 7.581247 23 H 4.689132 4.691173 5.600916 6.549188 7.566788 24 H 2.618520 2.226116 3.694736 4.918191 6.009257 25 C 1.581357 2.404112 2.554406 3.001413 4.351680 26 C 2.524946 2.780146 3.886384 4.502397 5.860360 27 C 3.908497 4.115020 5.094039 5.491277 6.787651 28 C 5.077458 5.098621 6.421448 6.916926 8.246872 29 H 5.976951 5.981294 7.231440 7.640969 8.921480 30 H 5.344278 5.529176 6.718903 7.145266 8.507408 31 H 5.094405 4.852104 6.534011 7.229711 8.566255 32 O 4.416416 4.734849 5.312015 5.472152 6.649114 33 H 2.857396 3.205242 4.314142 4.930678 6.323373 34 H 2.549213 2.236269 3.977056 4.868119 6.170292 35 H 2.170754 2.717130 2.681310 2.999080 4.182441 36 H 2.254020 3.356107 2.879350 2.854939 4.191612 6 7 8 9 10 6 C 0.000000 7 C 1.393974 0.000000 8 C 2.415842 1.390273 0.000000 9 H 3.411605 2.172101 1.083793 0.000000 10 H 2.151316 1.086210 2.148085 2.509850 0.000000 11 H 1.085279 2.158979 3.401740 4.317243 2.486311 12 H 2.150398 3.387162 3.856840 4.939062 4.288049 13 H 3.385636 3.852887 3.381925 4.255683 4.939055 14 C 5.087107 4.597086 3.393443 3.455107 5.406198 15 C 5.994014 5.260775 4.026941 3.736738 5.872129 16 C 6.957001 6.299422 5.188238 4.937566 6.868734 17 C 7.149030 6.741526 5.760071 5.748279 7.414018 18 C 6.407630 6.238462 5.336406 5.570322 7.053177 19 C 5.343764 5.182423 4.210584 4.532968 6.080421 20 H 5.004826 5.111575 4.294214 4.835503 6.105564 21 H 6.866727 6.886700 6.115451 6.468878 7.735310 22 H 8.065793 7.684186 6.764291 6.738458 8.313674 23 H 7.765471 6.987393 5.885555 5.476612 7.435129 24 H 6.137751 5.207445 3.912261 3.352453 5.690577 25 C 5.155794 4.904224 3.756904 4.002065 5.837756 26 C 6.599307 6.194809 4.930048 4.904163 7.040925 27 C 7.626254 7.345654 6.164840 6.192339 8.208346 28 C 9.058018 8.688331 7.436272 7.328731 9.507062 29 H 9.758798 9.444245 8.242214 8.162902 10.262534 30 H 9.396171 9.080396 7.818444 7.754294 9.941427 31 H 9.241431 8.710916 7.400602 7.134779 9.443598 32 O 7.556761 7.440282 6.404482 6.573117 8.331481 33 H 7.091467 6.679259 5.382281 5.325592 7.528323 34 H 6.698045 6.079966 4.754616 4.500080 6.800975 35 H 4.936021 4.741634 3.734465 4.038001 5.647863 36 H 5.227124 5.236778 4.241472 4.684725 6.255272 11 12 13 14 15 11 H 0.000000 12 H 2.483326 0.000000 13 H 4.280322 2.449115 0.000000 14 C 6.134506 5.343047 3.395872 0.000000 15 C 7.010010 6.555106 4.761818 1.394874 0.000000 16 C 7.915565 7.414010 5.685636 2.430367 1.392538 17 C 8.061226 7.263886 5.566059 2.821951 2.416080 18 C 7.313305 6.188950 4.446875 2.433893 2.771885 19 C 6.319232 5.130736 3.186738 1.398664 2.390695 20 H 5.940128 4.397309 2.393714 2.156652 3.381063 21 H 7.698024 6.367111 4.767518 3.412291 3.857859 22 H 8.930208 8.143547 6.534421 3.907291 3.402510 23 H 8.699565 8.387155 6.721450 3.409275 2.150811 24 H 7.152206 6.959314 5.246904 2.106160 1.084817 25 C 6.207248 4.989688 2.723167 2.558880 3.646131 26 C 7.663070 6.504719 4.189787 3.119631 3.778046 27 C 8.647165 7.294361 5.018135 4.569211 5.246830 28 C 10.097915 8.771221 6.437933 5.481330 5.875256 29 H 10.768854 9.384000 7.122118 6.495655 6.943263 30 H 10.445475 8.985427 6.574416 5.445655 5.806191 31 H 10.298278 9.199146 6.891858 5.481896 5.635443 32 O 8.511006 7.029485 4.926134 5.277625 6.141947 33 H 8.167388 6.953584 4.559724 2.854830 3.329198 34 H 7.763085 6.940452 4.785426 3.304404 3.650683 35 H 5.932962 4.788757 2.820039 3.484452 4.546124 36 H 6.235229 4.634740 2.209308 2.756879 4.021840 16 17 18 19 20 16 C 0.000000 17 C 1.392547 0.000000 18 C 2.400347 1.392886 0.000000 19 C 2.770112 2.415589 1.393109 0.000000 20 H 3.853832 3.387197 2.135532 1.083981 0.000000 21 H 3.387717 2.151938 1.086018 2.150303 2.451333 22 H 2.157803 1.085340 2.155597 3.400811 4.281805 23 H 1.086367 2.150065 3.386939 3.856450 4.940189 24 H 2.181230 3.416740 3.855660 3.352364 4.250024 25 C 4.811955 5.141364 4.432392 3.131639 2.988048 26 C 4.829522 5.289075 4.836097 3.789716 3.902966 27 C 6.214385 6.574528 6.044826 5.049701 4.979205 28 C 6.652359 7.045738 6.717410 5.953428 6.036923 29 H 7.740410 8.109673 7.728040 6.934451 6.924656 30 H 6.381748 6.612652 6.291754 5.713042 5.820109 31 H 6.412468 6.993996 6.868475 6.152015 6.405842 32 O 7.169894 7.445854 6.749531 5.651150 5.363276 33 H 4.140463 4.508751 4.161108 3.359083 3.650431 34 H 4.806254 5.536223 5.312382 4.295380 4.587289 35 H 5.791313 6.174911 5.440308 4.092128 3.816029 36 H 4.990116 5.016427 4.064488 2.799337 2.336579 21 22 23 24 25 21 H 0.000000 22 H 2.484069 0.000000 23 H 4.288621 2.484936 0.000000 24 H 4.941412 4.324625 2.523209 0.000000 25 C 5.122949 6.190235 5.703902 3.819519 0.000000 26 C 5.575152 6.263113 5.566530 3.811833 1.518390 27 C 6.646315 7.486809 6.921527 5.263653 2.579587 28 C 7.307386 7.836559 7.201365 5.841664 3.941364 29 H 8.266551 8.891756 8.288335 6.882142 4.731750 30 H 6.783924 7.305483 6.933183 5.935633 4.246226 31 H 7.573041 7.772099 6.822432 5.436726 4.234868 32 O 7.259516 8.383486 7.948603 6.182931 2.919600 33 H 4.888906 5.408209 4.858614 3.544792 2.178298 34 H 6.179589 6.517416 5.390406 3.370830 2.103549 35 H 6.097775 7.236158 6.652353 4.566052 1.091885 36 H 4.556488 6.012918 5.979495 4.449662 1.095340 26 27 28 29 30 26 C 0.000000 27 C 1.500599 0.000000 28 C 2.559923 1.526011 0.000000 29 H 3.475653 2.157530 1.089734 0.000000 30 H 2.905346 2.153214 1.094597 1.780486 0.000000 31 H 2.744250 2.170777 1.093021 1.790933 1.758691 32 O 2.410471 1.217203 2.378734 2.512454 3.020301 33 H 1.097368 2.119184 2.670999 3.718729 2.612405 34 H 1.103831 2.125916 2.881631 3.774307 3.418964 35 H 2.139507 2.751644 4.235055 4.839577 4.747046 36 H 2.162655 2.936372 4.271809 5.017105 4.367172 31 32 33 34 35 31 H 0.000000 32 O 3.159983 0.000000 33 H 2.797660 3.174580 0.000000 34 H 2.652067 3.041324 1.740056 0.000000 35 H 4.559543 2.700265 3.065707 2.504239 0.000000 36 H 4.768790 3.107840 2.502762 3.027477 1.762095 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.118328 -0.238510 0.554732 2 8 0 0.120186 -0.363891 1.865427 3 6 0 -1.541099 -0.774763 0.175574 4 6 0 -1.927420 -1.221917 -1.091726 5 6 0 -3.213662 -1.705359 -1.329294 6 6 0 -4.149100 -1.745786 -0.300665 7 6 0 -3.775452 -1.309532 0.969466 8 6 0 -2.487028 -0.841505 1.201361 9 1 0 -2.150840 -0.533588 2.184607 10 1 0 -4.491830 -1.345715 1.785154 11 1 0 -5.150924 -2.121012 -0.483382 12 1 0 -3.482145 -2.056366 -2.321290 13 1 0 -1.219216 -1.214004 -1.911726 14 6 0 -0.074180 1.273464 0.096592 15 6 0 0.113222 2.231474 1.092971 16 6 0 0.181324 3.588866 0.789641 17 6 0 0.069448 4.021380 -0.529299 18 6 0 -0.115989 3.077491 -1.536680 19 6 0 -0.189490 1.722117 -1.223134 20 1 0 -0.345823 1.011711 -2.026812 21 1 0 -0.206744 3.397973 -2.570358 22 1 0 0.125468 5.077987 -0.770973 23 1 0 0.325230 4.314420 1.585289 24 1 0 0.207443 1.847762 2.103275 25 6 0 0.957690 -1.036792 -0.285282 26 6 0 2.344044 -0.692892 0.229754 27 6 0 3.474602 -1.591610 -0.177608 28 6 0 4.872789 -1.086115 0.166281 29 1 0 5.603502 -1.881140 0.019600 30 1 0 5.124131 -0.241863 -0.483495 31 1 0 4.912581 -0.720448 1.195551 32 8 0 3.338942 -2.665083 -0.735135 33 1 0 2.622060 0.341263 -0.009929 34 1 0 2.263979 -0.708811 1.330562 35 1 0 0.770916 -2.099949 -0.120888 36 1 0 0.890951 -0.856487 -1.363617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4163328 0.2894674 0.2052085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.1860741219 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.29D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.66D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004431 0.000804 0.000931 Ang= 0.53 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) = -808.760057147 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.000010707 0.000229605 0.000240608 2 8 -0.000239259 -0.000166305 0.000084323 3 6 0.000191546 0.000032823 -0.000230575 4 6 -0.000197084 -0.000225528 0.000061015 5 6 0.000204171 -0.000090760 -0.000001060 6 6 -0.000057945 0.000092386 -0.000122366 7 6 -0.000069292 -0.000113966 0.000017291 8 6 -0.000051004 -0.000147751 0.000040203 9 1 0.000080380 0.000209860 0.000022911 10 1 -0.000006474 -0.000006219 -0.000010981 11 1 0.000007439 0.000035111 0.000015455 12 1 -0.000005490 0.000021676 0.000006757 13 1 -0.000120140 -0.000025817 -0.000080592 14 6 0.000010024 -0.000065221 -0.000134036 15 6 0.000016222 -0.000005997 0.000024231 16 6 -0.000014743 0.000037314 0.000047760 17 6 0.000013566 0.000019336 -0.000031021 18 6 -0.000017326 -0.000017209 -0.000011782 19 6 0.000130177 0.000064537 0.000117513 20 1 0.000179675 0.000172046 -0.000038597 21 1 0.000004097 0.000000952 0.000001335 22 1 0.000008228 -0.000003038 0.000000488 23 1 0.000002183 -0.000003099 -0.000003702 24 1 0.000011663 -0.000017011 -0.000000035 25 6 0.000014858 0.000041709 0.000037217 26 6 -0.000031912 0.000004830 -0.000050112 27 6 -0.000005049 -0.000025559 -0.000010593 28 6 0.000041936 -0.000018123 0.000105448 29 1 -0.000003043 -0.000000190 -0.000000806 30 1 0.000009093 0.000038865 -0.000048974 31 1 -0.000022855 -0.000017287 -0.000028397 32 8 -0.000021748 -0.000001313 -0.000039450 33 1 -0.000024907 -0.000003517 -0.000006683 34 1 0.000041280 -0.000000636 0.000025551 35 1 0.000057637 -0.000012077 -0.000047511 36 1 -0.000125196 -0.000034429 0.000049168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240608 RMS 0.000084311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632278 RMS 0.000116503 Search for a local minimum. Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 15 DE= 2.85D-05 DEPred=-2.60D-05 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.18D-01 DXMaxT set to 2.57D-01 ITU= -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00274 0.00403 0.00487 0.00562 Eigenvalues --- 0.00649 0.01346 0.01434 0.01905 0.02156 Eigenvalues --- 0.02167 0.02190 0.02192 0.02204 0.02210 Eigenvalues --- 0.02219 0.02228 0.02237 0.02239 0.02242 Eigenvalues --- 0.02250 0.02255 0.02333 0.02488 0.02776 Eigenvalues --- 0.03644 0.03774 0.04962 0.05287 0.06464 Eigenvalues --- 0.07141 0.07372 0.07434 0.07718 0.09354 Eigenvalues --- 0.10204 0.11694 0.13296 0.14532 0.15463 Eigenvalues --- 0.15931 0.15976 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16029 0.16078 Eigenvalues --- 0.16237 0.18269 0.20250 0.21044 0.21982 Eigenvalues --- 0.21984 0.22008 0.22103 0.22426 0.23325 Eigenvalues --- 0.23604 0.24520 0.24986 0.25323 0.26091 Eigenvalues --- 0.27754 0.28319 0.29226 0.30425 0.30887 Eigenvalues --- 0.31453 0.34060 0.34354 0.34387 0.34395 Eigenvalues --- 0.34676 0.34864 0.35019 0.35524 0.35565 Eigenvalues --- 0.35580 0.35589 0.35607 0.35612 0.35662 Eigenvalues --- 0.35778 0.36086 0.36188 0.39918 0.42480 Eigenvalues --- 0.42678 0.42815 0.43066 0.44977 0.46568 Eigenvalues --- 0.46872 0.47207 0.47281 0.47407 0.47936 Eigenvalues --- 0.48178 1.00072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.27325720D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22059 0.71708 0.00000 0.06233 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04450804 RMS(Int)= 0.00072759 Iteration 2 RMS(Cart)= 0.00120513 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52866 0.00012 -0.00013 -0.00086 -0.00099 2.52766 R2 2.96127 0.00005 0.00013 0.00190 0.00203 2.96330 R3 2.98667 -0.00027 0.00071 -0.00035 0.00036 2.98703 R4 2.98833 0.00001 0.00088 -0.00017 0.00072 2.98905 R5 2.64240 -0.00014 0.00016 0.00033 0.00049 2.64289 R6 2.63986 -0.00001 -0.00027 -0.00094 -0.00121 2.63865 R7 2.63518 0.00011 -0.00025 -0.00059 -0.00085 2.63434 R8 2.04756 0.00012 0.00015 0.00003 0.00018 2.04774 R9 2.62852 -0.00010 0.00019 0.00062 0.00081 2.62933 R10 2.05220 0.00000 -0.00002 0.00001 -0.00001 2.05219 R11 2.63423 0.00011 -0.00026 -0.00053 -0.00080 2.63343 R12 2.05088 0.00000 0.00000 0.00003 0.00003 2.05091 R13 2.62724 -0.00002 0.00025 0.00077 0.00102 2.62826 R14 2.05264 -0.00001 0.00002 0.00002 0.00004 2.05268 R15 2.04807 -0.00008 0.00001 0.00014 0.00016 2.04823 R16 2.63593 -0.00004 -0.00001 0.00037 0.00036 2.63629 R17 2.64309 -0.00017 -0.00010 0.00009 -0.00001 2.64308 R18 2.63152 -0.00002 -0.00001 -0.00031 -0.00032 2.63119 R19 2.05001 -0.00000 -0.00006 -0.00006 -0.00012 2.04989 R20 2.63153 0.00009 -0.00004 0.00020 0.00016 2.63169 R21 2.05294 -0.00000 -0.00000 -0.00002 -0.00002 2.05291 R22 2.63217 0.00003 0.00003 -0.00037 -0.00034 2.63184 R23 2.05100 -0.00000 -0.00002 0.00001 -0.00001 2.05098 R24 2.63259 -0.00000 -0.00006 0.00031 0.00025 2.63284 R25 2.05228 -0.00000 -0.00003 0.00003 0.00000 2.05228 R26 2.04843 0.00021 0.00010 -0.00035 -0.00025 2.04818 R27 2.86934 -0.00001 0.00006 0.00004 0.00010 2.86945 R28 2.06336 0.00001 0.00002 -0.00010 -0.00008 2.06328 R29 2.06989 -0.00005 -0.00015 -0.00001 -0.00017 2.06972 R30 2.83572 -0.00002 -0.00003 -0.00019 -0.00022 2.83550 R31 2.07372 0.00002 -0.00008 0.00017 0.00009 2.07381 R32 2.08594 0.00003 0.00033 -0.00032 0.00001 2.08595 R33 2.88374 -0.00002 -0.00001 0.00001 -0.00000 2.88374 R34 2.30018 0.00000 0.00001 -0.00004 -0.00003 2.30016 R35 2.05930 0.00000 -0.00001 0.00004 0.00003 2.05933 R36 2.06849 0.00001 0.00001 0.00011 0.00012 2.06861 R37 2.06551 -0.00001 0.00002 -0.00015 -0.00013 2.06538 A1 1.94634 0.00030 0.00252 0.00088 0.00340 1.94974 A2 1.94829 0.00018 -0.00031 -0.00106 -0.00137 1.94692 A3 1.93021 -0.00015 0.00010 -0.00014 -0.00003 1.93018 A4 1.85730 -0.00059 -0.00138 0.00130 -0.00007 1.85723 A5 1.89285 0.00021 -0.00082 -0.00361 -0.00442 1.88843 A6 1.88593 0.00004 -0.00026 0.00265 0.00238 1.88831 A7 2.18899 -0.00033 -0.00049 0.00002 -0.00047 2.18852 A8 2.04146 0.00024 0.00030 -0.00031 -0.00001 2.04145 A9 2.05235 0.00009 0.00026 0.00032 0.00058 2.05292 A10 2.11777 -0.00000 -0.00005 0.00001 -0.00003 2.11773 A11 2.09784 -0.00005 0.00016 0.00004 0.00021 2.09804 A12 2.06745 0.00005 -0.00012 -0.00004 -0.00016 2.06728 A13 2.09949 -0.00004 -0.00014 -0.00017 -0.00031 2.09918 A14 2.08945 0.00001 -0.00000 0.00036 0.00036 2.08981 A15 2.09423 0.00003 0.00014 -0.00018 -0.00005 2.09418 A16 2.07653 0.00002 0.00012 0.00008 0.00020 2.07673 A17 2.10174 -0.00001 -0.00006 -0.00031 -0.00036 2.10138 A18 2.10486 -0.00001 -0.00007 0.00023 0.00016 2.10502 A19 2.10104 0.00002 0.00007 0.00001 0.00008 2.10112 A20 2.09097 -0.00001 -0.00015 0.00012 -0.00003 2.09093 A21 2.09112 -0.00001 0.00007 -0.00011 -0.00004 2.09108 A22 2.11898 -0.00008 -0.00030 -0.00021 -0.00050 2.11847 A23 2.02925 0.00007 -0.00168 -0.00114 -0.00282 2.02643 A24 2.13464 0.00001 0.00196 0.00139 0.00335 2.13799 A25 2.04174 0.00041 -0.00010 -0.00115 -0.00126 2.04049 A26 2.18717 -0.00063 0.00010 0.00167 0.00177 2.18894 A27 2.05417 0.00022 0.00000 -0.00053 -0.00053 2.05364 A28 2.11817 -0.00013 0.00000 0.00030 0.00031 2.11848 A29 2.01971 0.00008 0.00020 -0.00025 -0.00005 2.01966 A30 2.14528 0.00006 -0.00020 -0.00007 -0.00027 2.14501 A31 2.10034 -0.00001 -0.00000 0.00008 0.00008 2.10042 A32 2.09204 0.00001 -0.00010 0.00002 -0.00008 2.09196 A33 2.09081 0.00000 0.00010 -0.00010 0.00000 2.09081 A34 2.07742 0.00004 -0.00003 -0.00017 -0.00019 2.07723 A35 2.10496 -0.00002 -0.00003 0.00014 0.00011 2.10507 A36 2.10080 -0.00002 0.00005 0.00003 0.00008 2.10089 A37 2.09849 -0.00005 0.00001 0.00009 0.00011 2.09860 A38 2.09385 0.00003 0.00014 -0.00005 0.00009 2.09394 A39 2.09084 0.00002 -0.00016 -0.00004 -0.00020 2.09064 A40 2.11776 -0.00007 0.00001 0.00021 0.00022 2.11799 A41 2.09582 -0.00008 0.00016 0.00073 0.00089 2.09671 A42 2.06958 0.00015 -0.00017 -0.00093 -0.00110 2.06847 A43 1.90366 -0.00004 -0.00014 -0.00006 -0.00020 1.90346 A44 1.87042 -0.00001 0.00056 -0.00128 -0.00072 1.86969 A45 1.98056 0.00005 -0.00084 0.00133 0.00050 1.98106 A46 1.90249 0.00005 0.00079 0.00039 0.00118 1.90367 A47 1.93080 -0.00005 -0.00029 0.00016 -0.00013 1.93067 A48 1.87348 0.00001 0.00002 -0.00061 -0.00059 1.87288 A49 2.04898 0.00002 0.00027 0.00014 0.00042 2.04939 A50 1.95053 0.00001 0.00019 -0.00025 -0.00006 1.95047 A51 1.84292 -0.00004 -0.00083 0.00040 -0.00042 1.84250 A52 1.89045 -0.00002 -0.00007 0.00060 0.00053 1.89098 A53 1.89308 0.00001 0.00000 -0.00044 -0.00044 1.89264 A54 1.82325 0.00001 0.00043 -0.00057 -0.00014 1.82311 A55 2.01610 0.00000 -0.00020 0.00024 0.00004 2.01614 A56 2.17555 0.00001 0.00014 0.00000 0.00014 2.17569 A57 2.09148 -0.00002 0.00006 -0.00023 -0.00017 2.09131 A58 1.92024 0.00000 0.00005 -0.00004 0.00001 1.92024 A59 1.90933 -0.00005 0.00027 -0.00175 -0.00148 1.90785 A60 1.93519 0.00005 -0.00022 0.00155 0.00134 1.93653 A61 1.90586 -0.00001 0.00012 -0.00104 -0.00091 1.90494 A62 1.92454 0.00000 -0.00013 0.00078 0.00065 1.92519 A63 1.86775 0.00001 -0.00009 0.00044 0.00035 1.86810 D1 -2.72883 -0.00026 -0.03577 -0.03407 -0.06983 -2.79866 D2 0.38209 -0.00016 -0.03294 -0.03293 -0.06587 0.31622 D3 1.42591 -0.00028 -0.03599 -0.03413 -0.07012 1.35580 D4 -1.74636 -0.00018 -0.03316 -0.03299 -0.06615 -1.81251 D5 -0.59929 -0.00012 -0.03457 -0.03611 -0.07068 -0.66997 D6 2.51163 -0.00002 -0.03175 -0.03497 -0.06672 2.44491 D7 -0.06730 0.00000 -0.00356 -0.01590 -0.01945 -0.08676 D8 3.05844 0.00005 -0.00366 -0.01688 -0.02054 3.03790 D9 2.05990 0.00009 -0.00153 -0.01461 -0.01614 2.04376 D10 -1.09754 0.00014 -0.00163 -0.01559 -0.01723 -1.11477 D11 -2.19343 0.00005 -0.00331 -0.01683 -0.02014 -2.21357 D12 0.93231 0.00010 -0.00341 -0.01781 -0.02123 0.91108 D13 -0.84275 0.00009 0.00382 -0.00357 0.00025 -0.84250 D14 1.21442 0.00012 0.00499 -0.00385 0.00114 1.21557 D15 -3.00378 0.00015 0.00489 -0.00468 0.00022 -3.00356 D16 -2.98211 -0.00033 0.00116 -0.00220 -0.00104 -2.98315 D17 -0.92493 -0.00029 0.00233 -0.00248 -0.00015 -0.92509 D18 1.14005 -0.00026 0.00223 -0.00330 -0.00108 1.13897 D19 1.29450 0.00024 0.00333 -0.00325 0.00008 1.29458 D20 -2.93152 0.00028 0.00450 -0.00353 0.00097 -2.93054 D21 -0.86653 0.00030 0.00440 -0.00435 0.00005 -0.86648 D22 3.12142 0.00008 0.00471 -0.00023 0.00449 3.12591 D23 -0.00221 0.00004 0.00522 -0.00144 0.00378 0.00157 D24 0.01068 -0.00002 0.00187 -0.00136 0.00051 0.01119 D25 -3.11295 -0.00006 0.00238 -0.00258 -0.00020 -3.11315 D26 -3.13556 -0.00007 -0.00440 0.00093 -0.00347 -3.13903 D27 -0.02057 -0.00015 -0.00508 0.00289 -0.00219 -0.02276 D28 -0.02217 0.00001 -0.00181 0.00197 0.00015 -0.02201 D29 3.09282 -0.00007 -0.00249 0.00393 0.00144 3.09426 D30 0.00602 0.00001 -0.00071 -0.00008 -0.00078 0.00524 D31 -3.12969 0.00001 -0.00040 -0.00004 -0.00044 -3.13012 D32 3.12996 0.00005 -0.00120 0.00112 -0.00009 3.12987 D33 -0.00575 0.00005 -0.00089 0.00116 0.00026 -0.00549 D34 -0.01155 0.00002 -0.00057 0.00096 0.00039 -0.01116 D35 3.14089 0.00002 -0.00016 0.00058 0.00042 3.14131 D36 3.12414 0.00001 -0.00088 0.00092 0.00004 3.12418 D37 -0.00660 0.00002 -0.00047 0.00055 0.00007 -0.00653 D38 0.00024 -0.00003 0.00062 -0.00036 0.00026 0.00051 D39 -3.12959 0.00001 0.00113 -0.00116 -0.00002 -3.12961 D40 3.13097 -0.00003 0.00022 0.00001 0.00023 3.13119 D41 0.00114 0.00000 0.00073 -0.00079 -0.00006 0.00108 D42 0.01706 0.00002 0.00060 -0.00114 -0.00054 0.01652 D43 -3.09630 0.00010 0.00137 -0.00318 -0.00181 -3.09811 D44 -3.13629 -0.00002 0.00008 -0.00034 -0.00026 -3.13655 D45 0.03353 0.00006 0.00086 -0.00238 -0.00152 0.03200 D46 3.12903 0.00000 -0.00035 0.00101 0.00065 3.12968 D47 -0.00542 0.00001 -0.00102 0.00319 0.00216 -0.00326 D48 0.00204 -0.00003 -0.00026 0.00189 0.00163 0.00367 D49 -3.13241 -0.00003 -0.00093 0.00407 0.00314 -3.12927 D50 -3.12209 -0.00002 0.00018 0.00005 0.00023 -3.12186 D51 0.02651 0.00001 0.00062 -0.00188 -0.00126 0.02525 D52 0.00355 0.00003 0.00008 -0.00095 -0.00087 0.00268 D53 -3.13103 0.00006 0.00051 -0.00288 -0.00236 -3.13339 D54 -0.00587 0.00002 0.00029 -0.00147 -0.00118 -0.00705 D55 3.13870 0.00001 -0.00002 -0.00048 -0.00050 3.13821 D56 3.12806 0.00001 0.00101 -0.00381 -0.00280 3.12526 D57 -0.01055 0.00000 0.00070 -0.00282 -0.00212 -0.01267 D58 0.00402 0.00000 -0.00012 0.00004 -0.00008 0.00394 D59 -3.13776 -0.00001 -0.00028 0.00108 0.00080 -3.13695 D60 -3.14055 0.00001 0.00019 -0.00095 -0.00076 -3.14132 D61 0.00086 -0.00000 0.00003 0.00009 0.00012 0.00097 D62 0.00149 -0.00001 -0.00007 0.00089 0.00082 0.00231 D63 3.13988 -0.00002 -0.00022 0.00153 0.00132 3.14120 D64 -3.13992 0.00001 0.00009 -0.00015 -0.00005 -3.13997 D65 -0.00153 -0.00001 -0.00006 0.00050 0.00044 -0.00109 D66 -0.00536 -0.00001 0.00008 -0.00043 -0.00034 -0.00570 D67 3.12932 -0.00004 -0.00034 0.00148 0.00113 3.13046 D68 3.13943 0.00001 0.00024 -0.00107 -0.00083 3.13859 D69 -0.00907 -0.00003 -0.00019 0.00083 0.00064 -0.00843 D70 2.87213 -0.00001 -0.00301 0.00257 -0.00043 2.87169 D71 -1.21175 -0.00000 -0.00269 0.00332 0.00063 -1.21112 D72 0.76032 -0.00000 -0.00255 0.00275 0.00020 0.76052 D73 0.83526 -0.00000 -0.00404 0.00392 -0.00012 0.83515 D74 3.03457 0.00001 -0.00372 0.00466 0.00094 3.03551 D75 -1.27655 0.00000 -0.00358 0.00409 0.00052 -1.27603 D76 -1.22086 -0.00001 -0.00437 0.00434 -0.00003 -1.22090 D77 0.97845 -0.00000 -0.00405 0.00508 0.00103 0.97947 D78 2.95051 -0.00000 -0.00391 0.00451 0.00060 2.95111 D79 2.97246 0.00002 0.00066 -0.00651 -0.00586 2.96660 D80 -0.18052 0.00002 0.00009 -0.00528 -0.00520 -0.18571 D81 0.74391 -0.00000 0.00023 -0.00682 -0.00660 0.73731 D82 -2.40907 -0.00000 -0.00034 -0.00560 -0.00594 -2.41501 D83 -1.22527 -0.00001 -0.00024 -0.00623 -0.00648 -1.23175 D84 1.90494 -0.00001 -0.00081 -0.00500 -0.00582 1.89912 D85 2.94254 -0.00000 0.00297 -0.01886 -0.01588 2.92666 D86 -1.24701 -0.00005 0.00333 -0.02125 -0.01792 -1.26493 D87 0.80890 -0.00004 0.00326 -0.02086 -0.01760 0.79130 D88 -0.18825 -0.00000 0.00351 -0.02002 -0.01651 -0.20476 D89 1.90538 -0.00005 0.00386 -0.02242 -0.01855 1.88683 D90 -2.32190 -0.00004 0.00379 -0.02202 -0.01823 -2.34013 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.226755 0.001800 NO RMS Displacement 0.044595 0.001200 NO Predicted change in Energy=-3.236972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097380 -0.085562 -0.045429 2 8 0 -0.234982 -0.203576 1.279812 3 6 0 1.411419 -0.053773 -0.471440 4 6 0 1.899929 0.437782 -1.686224 5 6 0 3.264677 0.441885 -1.970424 6 6 0 4.175765 -0.054104 -1.043139 7 6 0 3.703296 -0.540257 0.174407 8 6 0 2.341219 -0.529181 0.455462 9 1 0 1.939986 -0.861890 1.405780 10 1 0 4.403882 -0.920215 0.912451 11 1 0 5.238686 -0.052140 -1.262378 12 1 0 3.616435 0.839650 -2.917729 13 1 0 1.217617 0.841309 -2.425035 14 6 0 -0.751125 -1.306054 -0.808008 15 6 0 -1.258181 -2.342311 -0.023613 16 6 0 -1.866304 -3.455473 -0.597846 17 6 0 -1.989582 -3.554402 -1.981476 18 6 0 -1.491881 -2.527009 -2.779217 19 6 0 -0.878230 -1.420382 -2.196181 20 1 0 -0.491554 -0.642126 -2.843892 21 1 0 -1.579366 -2.588292 -3.859971 22 1 0 -2.466663 -4.418136 -2.433480 23 1 0 -2.249842 -4.249684 0.036421 24 1 0 -1.153454 -2.215641 1.048617 25 6 0 -0.784062 1.243237 -0.559870 26 6 0 -2.179645 1.340851 0.030463 27 6 0 -2.866160 2.673446 -0.035413 28 6 0 -4.343204 2.671647 0.348051 29 1 0 -4.695333 3.694293 0.481296 30 1 0 -4.923168 2.193032 -0.447469 31 1 0 -4.509792 2.091411 1.259160 32 8 0 -2.325075 3.715771 -0.355315 33 1 0 -2.853375 0.584014 -0.390966 34 1 0 -2.073216 1.054974 1.091312 35 1 0 -0.182865 2.078142 -0.194333 36 1 0 -0.820770 1.321566 -1.651700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337582 0.000000 3 C 1.568111 2.408311 0.000000 4 C 2.637298 3.710331 1.398560 0.000000 5 C 3.909890 4.819572 2.434583 1.394031 0.000000 6 C 4.388187 4.987297 2.822845 2.415563 1.391383 7 C 3.834086 4.104304 2.430327 2.769593 2.399436 8 C 2.528727 2.724405 1.396313 2.390936 2.771402 9 H 2.619075 2.275902 2.111017 3.354287 3.854010 10 H 4.677130 4.708247 3.408917 3.855782 3.385865 11 H 5.473178 6.037110 3.908140 3.401024 2.154554 12 H 4.785243 5.791466 3.412423 2.150464 1.085972 13 H 2.872426 4.114331 2.157606 1.083617 2.134634 14 C 1.580667 2.416786 2.521523 3.292463 4.531353 15 C 2.537883 2.705557 3.544675 4.524030 5.656684 16 C 3.845849 4.094099 4.725570 5.525080 6.587894 17 C 4.400177 4.994262 5.108955 5.581487 6.601339 18 C 3.921593 4.842917 4.457788 4.635622 5.665096 19 C 2.649000 3.738570 3.175664 3.380976 4.547822 20 H 2.880370 4.154887 3.097740 2.868028 4.005908 21 H 4.796943 5.823367 5.181768 5.097822 6.018065 22 H 5.485206 6.044125 6.159285 6.573086 7.528777 23 H 4.688251 4.687928 5.591817 6.493107 7.513200 24 H 2.617148 2.223836 3.682774 4.882946 5.974692 25 C 1.581736 2.403995 2.551508 3.020139 4.361664 26 C 2.525122 2.779900 3.884923 4.517242 5.869611 27 C 3.908755 4.114629 5.091711 5.517153 6.805240 28 C 5.077799 5.100253 6.419903 6.935786 8.259964 29 H 5.975442 5.977102 7.228286 7.668148 8.941524 30 H 5.351809 5.541329 6.721287 7.153326 8.510389 31 H 5.090240 4.851948 6.531273 7.245295 8.578666 32 O 4.416875 4.733224 5.308892 5.510643 6.676244 33 H 2.857138 3.204338 4.312971 4.928791 6.320241 34 H 2.548908 2.235752 3.976707 4.886872 6.184110 35 H 2.170505 2.716994 2.676488 3.042129 4.209202 36 H 2.254641 3.356035 2.875280 2.860851 4.191217 6 7 8 9 10 6 C 0.000000 7 C 1.393553 0.000000 8 C 2.416001 1.390816 0.000000 9 H 3.412980 2.174624 1.083877 0.000000 10 H 2.150934 1.086231 2.148564 2.513476 0.000000 11 H 1.085297 2.158710 3.402036 4.319280 2.486027 12 H 2.150752 3.387181 3.857238 4.939479 4.288062 13 H 3.385564 3.852847 3.382009 4.254157 4.939035 14 C 5.088901 4.625306 3.429647 3.512864 5.448206 15 C 5.983569 5.282317 4.058650 3.803036 5.912490 16 C 6.947964 6.333665 5.232198 5.022851 6.929918 17 C 7.151508 6.792773 5.817772 5.845051 7.496008 18 C 6.422728 6.297693 5.398807 5.662555 7.139343 19 C 5.360885 5.233039 4.265009 4.607426 6.149347 20 H 5.037098 5.168876 4.350069 4.901060 6.176791 21 H 6.890442 6.955370 6.183356 6.564635 7.833119 22 H 8.068437 7.739989 6.825371 6.841444 8.404469 23 H 7.749630 7.015607 5.924152 5.559401 7.491651 24 H 6.119499 5.211447 3.925395 3.395523 5.707947 25 C 5.149420 4.884301 3.733597 3.964313 5.810596 26 C 6.594677 6.178049 4.910790 4.869797 7.016635 27 C 7.618645 7.316397 6.133072 6.137970 8.164947 28 C 9.051959 8.665601 7.412041 7.285818 9.472673 29 H 9.750424 9.410769 8.206794 8.101909 10.211528 30 H 9.391221 9.070474 7.810061 7.737568 9.926508 31 H 9.238112 8.692363 7.379010 7.095288 9.415078 32 O 7.546257 7.398354 6.360132 6.499783 8.269127 33 H 7.088113 6.676344 5.379540 5.319327 7.525250 34 H 6.695947 6.062473 4.732980 4.458593 6.773933 35 H 4.925911 4.700450 3.686647 3.963665 5.590471 36 H 5.218063 5.221899 4.226532 4.662342 6.236781 11 12 13 14 15 11 H 0.000000 12 H 2.483380 0.000000 13 H 4.280072 2.448893 0.000000 14 C 6.136496 5.303823 3.331949 0.000000 15 C 6.999193 6.500974 4.693808 1.395067 0.000000 16 C 7.906020 7.341006 5.595670 2.430596 1.392368 17 C 8.064167 7.184128 5.459409 2.822388 2.416059 18 C 7.329823 6.119515 4.337324 2.434156 2.771656 19 C 6.337250 5.082361 3.091956 1.398660 2.390474 20 H 5.973686 4.367687 2.301583 2.157081 3.381171 21 H 7.724337 6.295630 4.652345 3.412417 3.857629 22 H 8.933409 8.054992 6.421507 3.907722 3.402490 23 H 8.682413 8.309123 6.633268 3.409424 2.150597 24 H 7.133084 6.915096 5.199344 2.106247 1.084754 25 C 6.200404 5.008668 2.765340 2.561550 3.656298 26 C 7.657904 6.522084 4.221422 3.122468 3.797064 27 C 8.638448 7.327659 5.073880 4.572384 5.267214 28 C 10.090842 8.796441 6.477875 5.482847 5.898752 29 H 10.759224 9.422730 7.179781 6.497888 6.964878 30 H 10.438781 8.992144 6.591447 5.457063 5.846462 31 H 10.294940 9.222194 6.923818 5.472068 5.645916 32 O 8.498847 7.080930 5.009685 5.282137 6.160247 33 H 8.163669 6.950419 4.558137 2.857575 3.353053 34 H 7.760765 6.963541 4.820782 3.306025 3.667272 35 H 5.922164 4.835848 2.909834 3.486014 4.552565 36 H 6.225403 4.639381 2.232423 2.760625 4.033111 16 17 18 19 20 16 C 0.000000 17 C 1.392629 0.000000 18 C 2.400129 1.392708 0.000000 19 C 2.769939 2.415625 1.393241 0.000000 20 H 3.853516 3.386621 2.134858 1.083850 0.000000 21 H 3.387594 2.151834 1.086019 2.150303 2.450166 22 H 2.157939 1.085334 2.155481 3.400876 4.281092 23 H 1.086355 2.150131 3.386729 3.856265 4.939864 24 H 2.180867 3.416556 3.855359 3.352148 4.250375 25 C 4.821885 5.146998 4.431846 3.127499 2.976056 26 C 4.847440 5.295991 4.829871 3.778363 3.878629 27 C 6.235358 6.583437 6.038363 5.037877 4.951699 28 C 6.676178 7.051944 6.703422 5.934969 6.000399 29 H 7.764477 8.119724 7.719951 6.920914 6.894429 30 H 6.424379 6.632655 6.284073 5.698796 5.781017 31 H 6.419067 6.980572 6.837110 6.120483 6.360305 32 O 7.189995 7.457370 6.748467 5.644662 5.342852 33 H 4.163480 4.516896 4.151610 3.343292 3.619179 34 H 4.820810 5.540340 5.305615 4.285206 4.568110 35 H 5.798076 6.179293 5.440823 4.090305 3.809895 36 H 5.002384 5.024931 4.066105 2.796075 2.320730 21 22 23 24 25 21 H 0.000000 22 H 2.484050 0.000000 23 H 4.288547 2.485116 0.000000 24 H 4.941104 4.324408 2.522684 0.000000 25 C 5.118963 6.196185 5.716315 3.832430 0.000000 26 C 5.561832 6.270512 5.590979 3.839055 1.518445 27 C 6.630910 7.496723 6.950880 5.292604 2.579861 28 C 7.281017 7.843682 7.237687 5.878000 3.941087 29 H 8.247831 8.903617 8.323768 6.913326 4.731780 30 H 6.759234 7.327087 6.992097 5.990444 4.248170 31 H 7.529443 7.757845 6.841926 5.464434 4.231942 32 O 7.251200 8.396384 7.975437 6.206881 2.920614 33 H 4.870381 5.416910 4.889944 3.577737 2.178339 34 H 6.167048 6.521802 5.411413 3.397751 2.103275 35 H 6.096123 7.240935 6.660857 4.574226 1.091843 36 H 4.553999 6.021986 5.994233 4.462536 1.095251 26 27 28 29 30 26 C 0.000000 27 C 1.500484 0.000000 28 C 2.559857 1.526009 0.000000 29 H 3.474281 2.157543 1.089749 0.000000 30 H 2.912310 2.152178 1.094661 1.779971 0.000000 31 H 2.739091 2.171683 1.092953 1.791292 1.758917 32 O 2.410440 1.217190 2.378604 2.513663 3.012858 33 H 1.097413 2.119506 2.669073 3.718533 2.622246 34 H 1.103836 2.125493 2.884252 3.770095 3.432965 35 H 2.140389 2.753129 4.237316 4.840536 4.748448 36 H 2.162542 2.936595 4.269574 5.019138 4.363405 31 32 33 34 35 31 H 0.000000 32 O 3.165132 0.000000 33 H 2.781884 3.176204 0.000000 34 H 2.653163 3.039079 1.740000 0.000000 35 H 4.564550 2.701261 3.066384 2.504633 0.000000 36 H 4.761791 3.110590 2.502982 3.027179 1.761604 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.117741 -0.238616 0.555785 2 8 0 0.123156 -0.369858 1.864934 3 6 0 -1.540938 -0.773139 0.171382 4 6 0 -1.948625 -1.138445 -1.115595 5 6 0 -3.233131 -1.622187 -1.359237 6 6 0 -4.145556 -1.746146 -0.316135 7 6 0 -3.750200 -1.392636 0.972552 8 6 0 -2.462760 -0.922789 1.209428 9 1 0 -2.106656 -0.675606 2.202846 10 1 0 -4.448260 -1.494725 1.798499 11 1 0 -5.146195 -2.122269 -0.503545 12 1 0 -3.518794 -1.908324 -2.367135 13 1 0 -1.258473 -1.064449 -1.947725 14 6 0 -0.073152 1.276113 0.106214 15 6 0 0.092980 2.228610 1.111878 16 6 0 0.159130 3.588214 0.818979 17 6 0 0.068153 4.029263 -0.498828 18 6 0 -0.094367 3.091313 -1.515426 19 6 0 -0.167009 1.733401 -1.212243 20 1 0 -0.304210 1.028594 -2.024125 21 1 0 -0.167438 3.418069 -2.548542 22 1 0 0.123496 5.087708 -0.732455 23 1 0 0.285777 4.308941 1.621899 24 1 0 0.174030 1.838618 2.120852 25 6 0 0.954665 -1.036508 -0.289912 26 6 0 2.342909 -0.698370 0.224012 27 6 0 3.470581 -1.598235 -0.188358 28 6 0 4.870915 -1.093710 0.148133 29 1 0 5.598162 -1.894094 0.013782 30 1 0 5.125488 -0.262026 -0.516530 31 1 0 4.913099 -0.710664 1.170895 32 8 0 3.331436 -2.671688 -0.745035 33 1 0 2.622892 0.336293 -0.011353 34 1 0 2.264421 -0.718994 1.324861 35 1 0 0.764124 -2.099614 -0.129849 36 1 0 0.886683 -0.851886 -1.367348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4148908 0.2897097 0.2053630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0859127617 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.25D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.65D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005884 -0.000140 0.000030 Ang= -0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760092730 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.000028671 -0.000068020 -0.000066433 2 8 -0.000035569 0.000065065 0.000080661 3 6 0.000046519 0.000020409 -0.000181645 4 6 -0.000120564 -0.000001835 0.000111413 5 6 0.000140445 -0.000017916 0.000041588 6 6 -0.000037783 0.000037387 -0.000099242 7 6 -0.000046445 -0.000039793 0.000072981 8 6 0.000012998 -0.000017434 0.000033042 9 1 0.000047995 0.000005061 -0.000007516 10 1 0.000003658 0.000004111 -0.000004959 11 1 0.000005109 0.000001369 0.000012434 12 1 -0.000015504 -0.000007261 -0.000005233 13 1 0.000016606 -0.000006981 -0.000009279 14 6 0.000024192 -0.000000617 0.000001929 15 6 -0.000007153 0.000009551 -0.000001030 16 6 -0.000021658 0.000009847 0.000015640 17 6 0.000003322 0.000002034 -0.000014721 18 6 -0.000002378 -0.000017426 -0.000006977 19 6 -0.000002170 0.000002391 0.000027816 20 1 -0.000003627 0.000039111 -0.000006678 21 1 0.000001186 0.000000942 0.000001977 22 1 0.000004510 -0.000005398 0.000001992 23 1 0.000003087 -0.000005319 -0.000001926 24 1 0.000015048 -0.000025453 -0.000018201 25 6 -0.000002251 0.000044466 0.000042378 26 6 -0.000003000 0.000002533 -0.000027715 27 6 -0.000018098 -0.000013016 0.000000183 28 6 0.000034383 -0.000028257 0.000096292 29 1 -0.000007704 0.000000261 -0.000003611 30 1 -0.000002045 0.000029521 -0.000040246 31 1 -0.000018771 -0.000003373 -0.000025972 32 8 -0.000007437 0.000002689 -0.000038407 33 1 -0.000015726 0.000029765 -0.000016033 34 1 0.000019998 -0.000007199 0.000058461 35 1 -0.000018327 0.000008256 -0.000015318 36 1 0.000035824 -0.000049472 -0.000007644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181645 RMS 0.000039649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087785 RMS 0.000022643 Search for a local minimum. Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 DE= -3.56D-05 DEPred=-3.24D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.3284D-01 5.4015D-01 Trust test= 1.10D+00 RLast= 1.80D-01 DXMaxT set to 4.33D-01 ITU= 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00278 0.00353 0.00494 0.00558 Eigenvalues --- 0.00648 0.01345 0.01435 0.01950 0.02150 Eigenvalues --- 0.02169 0.02191 0.02193 0.02204 0.02210 Eigenvalues --- 0.02216 0.02227 0.02237 0.02239 0.02241 Eigenvalues --- 0.02250 0.02254 0.02317 0.02522 0.02775 Eigenvalues --- 0.03625 0.03784 0.04964 0.05301 0.06443 Eigenvalues --- 0.07100 0.07365 0.07460 0.07717 0.09304 Eigenvalues --- 0.10205 0.11831 0.13302 0.14311 0.15461 Eigenvalues --- 0.15950 0.15979 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16013 0.16033 0.16085 Eigenvalues --- 0.16179 0.18398 0.20589 0.21010 0.21982 Eigenvalues --- 0.21983 0.22008 0.22105 0.22513 0.23304 Eigenvalues --- 0.23549 0.24582 0.24987 0.25442 0.26169 Eigenvalues --- 0.27696 0.28471 0.29286 0.30452 0.30868 Eigenvalues --- 0.31564 0.34141 0.34353 0.34388 0.34419 Eigenvalues --- 0.34692 0.34871 0.35019 0.35527 0.35565 Eigenvalues --- 0.35581 0.35590 0.35607 0.35613 0.35660 Eigenvalues --- 0.35825 0.36125 0.36242 0.40197 0.42509 Eigenvalues --- 0.42704 0.42876 0.43095 0.45392 0.46535 Eigenvalues --- 0.46884 0.47209 0.47280 0.47438 0.48037 Eigenvalues --- 0.48288 1.00078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.40225974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31172 0.16842 -0.28199 -0.24924 0.02647 RFO-DIIS coefs: -0.05208 -0.07887 0.02929 0.07952 0.04676 Iteration 1 RMS(Cart)= 0.00578735 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52766 0.00008 -0.00004 0.00016 0.00012 2.52778 R2 2.96330 0.00006 0.00049 -0.00014 0.00035 2.96365 R3 2.98703 -0.00001 -0.00014 -0.00018 -0.00032 2.98671 R4 2.98905 0.00000 -0.00029 0.00011 -0.00018 2.98887 R5 2.64289 -0.00009 -0.00032 0.00007 -0.00025 2.64265 R6 2.63865 0.00007 -0.00008 0.00024 0.00016 2.63881 R7 2.63434 0.00008 0.00022 0.00001 0.00023 2.63457 R8 2.04774 -0.00001 -0.00002 -0.00004 -0.00006 2.04768 R9 2.62933 -0.00007 -0.00021 0.00003 -0.00018 2.62915 R10 2.05219 -0.00000 0.00000 -0.00000 -0.00000 2.05219 R11 2.63343 0.00004 0.00021 -0.00006 0.00016 2.63359 R12 2.05091 0.00000 0.00001 0.00000 0.00001 2.05092 R13 2.62826 -0.00004 -0.00002 -0.00009 -0.00011 2.62815 R14 2.05268 -0.00000 -0.00005 0.00004 -0.00001 2.05267 R15 2.04823 -0.00003 -0.00002 -0.00006 -0.00008 2.04815 R16 2.63629 0.00001 -0.00003 0.00005 0.00002 2.63631 R17 2.64308 -0.00002 0.00004 -0.00003 0.00001 2.64309 R18 2.63119 0.00000 -0.00006 0.00004 -0.00002 2.63118 R19 2.04989 -0.00002 0.00002 -0.00005 -0.00004 2.04985 R20 2.63169 0.00001 0.00005 0.00000 0.00006 2.63175 R21 2.05291 0.00000 -0.00003 0.00003 0.00000 2.05292 R22 2.63184 -0.00000 -0.00015 0.00010 -0.00004 2.63180 R23 2.05098 0.00000 0.00000 0.00001 0.00001 2.05099 R24 2.63284 0.00001 0.00008 -0.00001 0.00007 2.63291 R25 2.05228 -0.00000 0.00002 -0.00002 0.00001 2.05229 R26 2.04818 0.00003 -0.00022 0.00024 0.00002 2.04820 R27 2.86945 0.00002 -0.00004 0.00006 0.00002 2.86946 R28 2.06328 -0.00001 0.00002 -0.00008 -0.00006 2.06323 R29 2.06972 0.00000 -0.00006 0.00009 0.00002 2.06975 R30 2.83550 -0.00000 -0.00002 0.00000 -0.00002 2.83548 R31 2.07381 -0.00000 0.00010 -0.00006 0.00004 2.07385 R32 2.08595 0.00006 -0.00019 0.00027 0.00008 2.08603 R33 2.88374 0.00000 -0.00013 0.00012 -0.00000 2.88374 R34 2.30016 0.00001 -0.00006 0.00007 0.00000 2.30016 R35 2.05933 0.00000 0.00000 0.00001 0.00001 2.05934 R36 2.06861 0.00002 -0.00003 0.00009 0.00006 2.06867 R37 2.06538 -0.00002 -0.00002 -0.00005 -0.00007 2.06531 A1 1.94974 0.00001 -0.00074 0.00009 -0.00064 1.94909 A2 1.94692 0.00005 -0.00045 0.00071 0.00025 1.94717 A3 1.93018 -0.00004 -0.00013 -0.00004 -0.00017 1.93001 A4 1.85723 -0.00004 0.00146 -0.00128 0.00017 1.85740 A5 1.88843 0.00003 -0.00081 0.00095 0.00015 1.88858 A6 1.88831 -0.00002 0.00075 -0.00048 0.00028 1.88859 A7 2.18852 0.00002 0.00018 0.00008 0.00026 2.18878 A8 2.04145 -0.00002 -0.00031 0.00008 -0.00022 2.04123 A9 2.05292 -0.00001 0.00008 -0.00015 -0.00006 2.05286 A10 2.11773 0.00000 0.00003 -0.00002 0.00001 2.11774 A11 2.09804 0.00002 -0.00014 0.00023 0.00010 2.09814 A12 2.06728 -0.00002 0.00012 -0.00022 -0.00010 2.06719 A13 2.09918 0.00001 -0.00003 0.00009 0.00005 2.09923 A14 2.08981 -0.00002 0.00005 -0.00017 -0.00011 2.08969 A15 2.09418 0.00001 -0.00002 0.00008 0.00006 2.09425 A16 2.07673 -0.00000 -0.00001 -0.00002 -0.00003 2.07671 A17 2.10138 0.00001 -0.00003 0.00012 0.00008 2.10146 A18 2.10502 -0.00001 0.00004 -0.00010 -0.00005 2.10497 A19 2.10112 -0.00001 -0.00003 -0.00003 -0.00006 2.10106 A20 2.09093 -0.00000 0.00006 -0.00005 0.00001 2.09095 A21 2.09108 0.00001 -0.00003 0.00008 0.00005 2.09113 A22 2.11847 0.00001 -0.00002 0.00013 0.00010 2.11857 A23 2.02643 0.00004 0.00118 -0.00044 0.00074 2.02717 A24 2.13799 -0.00005 -0.00112 0.00029 -0.00084 2.13715 A25 2.04049 0.00007 -0.00011 0.00025 0.00015 2.04063 A26 2.18894 -0.00008 0.00002 -0.00015 -0.00013 2.18881 A27 2.05364 0.00000 0.00008 -0.00009 -0.00002 2.05362 A28 2.11848 -0.00000 -0.00004 0.00005 0.00001 2.11848 A29 2.01966 0.00001 0.00015 -0.00009 0.00005 2.01971 A30 2.14501 -0.00001 -0.00011 0.00005 -0.00006 2.14495 A31 2.10042 0.00000 -0.00001 0.00001 0.00000 2.10042 A32 2.09196 0.00000 0.00018 -0.00011 0.00006 2.09202 A33 2.09081 -0.00000 -0.00017 0.00010 -0.00007 2.09074 A34 2.07723 -0.00000 0.00006 -0.00005 0.00001 2.07724 A35 2.10507 -0.00000 0.00002 -0.00003 -0.00001 2.10506 A36 2.10089 0.00000 -0.00008 0.00008 0.00000 2.10089 A37 2.09860 -0.00000 -0.00000 -0.00002 -0.00002 2.09858 A38 2.09394 0.00000 -0.00019 0.00015 -0.00004 2.09390 A39 2.09064 0.00000 0.00020 -0.00014 0.00006 2.09070 A40 2.11799 0.00001 -0.00008 0.00010 0.00002 2.11800 A41 2.09671 -0.00002 0.00002 -0.00009 -0.00006 2.09665 A42 2.06847 0.00001 0.00006 -0.00001 0.00005 2.06852 A43 1.90346 -0.00000 -0.00002 -0.00010 -0.00012 1.90334 A44 1.86969 0.00003 -0.00004 0.00012 0.00008 1.86977 A45 1.98106 -0.00005 0.00014 -0.00026 -0.00012 1.98095 A46 1.90367 -0.00002 -0.00010 -0.00011 -0.00021 1.90346 A47 1.93067 0.00004 0.00003 0.00034 0.00038 1.93105 A48 1.87288 0.00000 -0.00002 0.00001 -0.00002 1.87286 A49 2.04939 0.00004 -0.00025 0.00036 0.00011 2.04950 A50 1.95047 0.00001 -0.00020 0.00027 0.00007 1.95054 A51 1.84250 -0.00002 0.00049 -0.00044 0.00005 1.84255 A52 1.89098 -0.00004 0.00029 -0.00045 -0.00016 1.89082 A53 1.89264 -0.00001 0.00005 -0.00015 -0.00009 1.89254 A54 1.82311 0.00002 -0.00041 0.00043 0.00002 1.82313 A55 2.01614 -0.00000 0.00024 -0.00018 0.00006 2.01620 A56 2.17569 0.00000 -0.00011 0.00012 0.00001 2.17570 A57 2.09131 -0.00000 -0.00012 0.00006 -0.00006 2.09124 A58 1.92024 0.00000 -0.00009 0.00007 -0.00002 1.92023 A59 1.90785 -0.00003 -0.00049 -0.00005 -0.00054 1.90731 A60 1.93653 0.00004 0.00038 0.00019 0.00057 1.93710 A61 1.90494 -0.00001 -0.00022 -0.00019 -0.00041 1.90453 A62 1.92519 -0.00000 0.00021 0.00000 0.00021 1.92539 A63 1.86810 0.00001 0.00020 -0.00003 0.00017 1.86827 D1 -2.79866 0.00003 0.00883 -0.00011 0.00872 -2.78994 D2 0.31622 0.00003 0.00756 0.00013 0.00769 0.32391 D3 1.35580 -0.00002 0.00889 -0.00020 0.00868 1.36448 D4 -1.81251 -0.00002 0.00761 0.00005 0.00765 -1.80486 D5 -0.66997 0.00001 0.00765 0.00054 0.00820 -0.66177 D6 2.44491 0.00000 0.00638 0.00079 0.00717 2.45208 D7 -0.08676 -0.00004 -0.00305 -0.00043 -0.00348 -0.09024 D8 3.03790 -0.00004 -0.00355 0.00004 -0.00351 3.03439 D9 2.04376 -0.00002 -0.00328 -0.00073 -0.00401 2.03975 D10 -1.11477 -0.00002 -0.00377 -0.00026 -0.00403 -1.11880 D11 -2.21357 -0.00001 -0.00310 -0.00051 -0.00362 -2.21719 D12 0.91108 -0.00001 -0.00360 -0.00004 -0.00364 0.90744 D13 -0.84250 0.00000 -0.00151 0.00011 -0.00140 -0.84390 D14 1.21557 -0.00000 -0.00167 -0.00001 -0.00168 1.21389 D15 -3.00356 -0.00001 -0.00165 -0.00007 -0.00172 -3.00528 D16 -2.98315 -0.00000 0.00002 -0.00061 -0.00059 -2.98374 D17 -0.92509 -0.00001 -0.00014 -0.00073 -0.00087 -0.92595 D18 1.13897 -0.00002 -0.00012 -0.00079 -0.00091 1.13807 D19 1.29458 0.00003 -0.00166 0.00065 -0.00102 1.29356 D20 -2.93054 0.00002 -0.00182 0.00053 -0.00129 -2.93183 D21 -0.86648 0.00001 -0.00180 0.00047 -0.00133 -0.86781 D22 3.12591 0.00000 -0.00192 0.00039 -0.00154 3.12437 D23 0.00157 -0.00001 -0.00277 0.00064 -0.00213 -0.00056 D24 0.01119 0.00000 -0.00064 0.00014 -0.00050 0.01068 D25 -3.11315 -0.00000 -0.00149 0.00039 -0.00109 -3.11424 D26 -3.13903 -0.00000 0.00197 -0.00049 0.00148 -3.13755 D27 -0.02276 -0.00000 0.00346 -0.00175 0.00171 -0.02105 D28 -0.02201 -0.00000 0.00080 -0.00026 0.00054 -0.02148 D29 3.09426 -0.00001 0.00229 -0.00152 0.00077 3.09503 D30 0.00524 -0.00000 0.00002 0.00011 0.00013 0.00536 D31 -3.13012 -0.00001 0.00036 -0.00056 -0.00020 -3.13032 D32 3.12987 0.00001 0.00084 -0.00014 0.00070 3.13058 D33 -0.00549 0.00000 0.00119 -0.00081 0.00038 -0.00511 D34 -0.01116 -0.00000 0.00047 -0.00024 0.00023 -0.01093 D35 3.14131 0.00000 0.00071 -0.00048 0.00023 3.14154 D36 3.12418 0.00000 0.00013 0.00043 0.00056 3.12474 D37 -0.00653 0.00001 0.00037 0.00019 0.00055 -0.00598 D38 0.00051 -0.00000 -0.00032 0.00012 -0.00020 0.00031 D39 -3.12961 0.00000 -0.00112 0.00085 -0.00028 -3.12989 D40 3.13119 -0.00000 -0.00056 0.00036 -0.00019 3.13100 D41 0.00108 0.00000 -0.00136 0.00109 -0.00027 0.00081 D42 0.01652 0.00000 -0.00033 0.00014 -0.00019 0.01633 D43 -3.09811 0.00000 -0.00195 0.00149 -0.00047 -3.09858 D44 -3.13655 -0.00000 0.00048 -0.00059 -0.00012 -3.13667 D45 0.03200 -0.00000 -0.00114 0.00076 -0.00039 0.03161 D46 3.12968 0.00000 0.00030 0.00004 0.00034 3.13002 D47 -0.00326 -0.00001 0.00076 -0.00024 0.00053 -0.00273 D48 0.00367 0.00000 0.00076 -0.00040 0.00036 0.00403 D49 -3.12927 -0.00001 0.00122 -0.00067 0.00055 -3.12872 D50 -3.12186 -0.00001 0.00001 -0.00031 -0.00030 -3.12216 D51 0.02525 -0.00001 -0.00044 -0.00031 -0.00075 0.02450 D52 0.00268 -0.00001 -0.00049 0.00017 -0.00032 0.00236 D53 -3.13339 -0.00001 -0.00094 0.00017 -0.00077 -3.13416 D54 -0.00705 0.00000 -0.00050 0.00036 -0.00014 -0.00719 D55 3.13821 -0.00001 -0.00015 -0.00010 -0.00025 3.13796 D56 3.12526 0.00002 -0.00099 0.00065 -0.00034 3.12492 D57 -0.01267 0.00001 -0.00064 0.00019 -0.00045 -0.01312 D58 0.00394 -0.00001 -0.00006 -0.00008 -0.00015 0.00380 D59 -3.13695 -0.00001 0.00035 -0.00036 -0.00001 -3.13697 D60 -3.14132 0.00001 -0.00041 0.00037 -0.00003 -3.14135 D61 0.00097 0.00000 0.00000 0.00010 0.00010 0.00108 D62 0.00231 0.00000 0.00032 -0.00014 0.00019 0.00250 D63 3.14120 0.00000 0.00037 -0.00002 0.00035 3.14154 D64 -3.13997 0.00000 -0.00009 0.00014 0.00006 -3.13992 D65 -0.00109 0.00000 -0.00004 0.00025 0.00021 -0.00088 D66 -0.00570 0.00000 -0.00004 0.00009 0.00005 -0.00566 D67 3.13046 0.00001 0.00040 0.00010 0.00049 3.13095 D68 3.13859 0.00000 -0.00008 -0.00003 -0.00011 3.13848 D69 -0.00843 0.00001 0.00035 -0.00002 0.00033 -0.00810 D70 2.87169 0.00002 0.00047 -0.00045 0.00002 2.87171 D71 -1.21112 0.00001 0.00048 -0.00053 -0.00005 -1.21117 D72 0.76052 0.00002 0.00018 -0.00014 0.00004 0.76055 D73 0.83515 -0.00000 0.00059 -0.00047 0.00012 0.83526 D74 3.03551 -0.00001 0.00060 -0.00055 0.00005 3.03556 D75 -1.27603 -0.00000 0.00030 -0.00017 0.00013 -1.27590 D76 -1.22090 -0.00002 0.00066 -0.00062 0.00005 -1.22085 D77 0.97947 -0.00003 0.00068 -0.00070 -0.00002 0.97945 D78 2.95111 -0.00002 0.00037 -0.00031 0.00006 2.95117 D79 2.96660 0.00001 -0.00143 0.00162 0.00019 2.96680 D80 -0.18571 0.00001 0.00024 0.00050 0.00074 -0.18498 D81 0.73731 -0.00000 -0.00121 0.00137 0.00015 0.73746 D82 -2.41501 -0.00000 0.00045 0.00025 0.00070 -2.41431 D83 -1.23175 -0.00000 -0.00091 0.00117 0.00026 -1.23149 D84 1.89912 0.00000 0.00075 0.00005 0.00080 1.89992 D85 2.92666 0.00000 -0.00447 -0.00120 -0.00567 2.92099 D86 -1.26493 -0.00003 -0.00510 -0.00143 -0.00652 -1.27146 D87 0.79130 -0.00002 -0.00492 -0.00138 -0.00630 0.78499 D88 -0.20476 -0.00000 -0.00604 -0.00014 -0.00619 -0.21095 D89 1.88683 -0.00004 -0.00667 -0.00037 -0.00704 1.87979 D90 -2.34013 -0.00002 -0.00650 -0.00032 -0.00682 -2.34695 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.026775 0.001800 NO RMS Displacement 0.005788 0.001200 NO Predicted change in Energy=-4.008814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097421 -0.084644 -0.046059 2 8 0 -0.234177 -0.200911 1.279487 3 6 0 1.411557 -0.053614 -0.472177 4 6 0 1.901376 0.445167 -1.683331 5 6 0 3.266416 0.449383 -1.966722 6 6 0 4.176303 -0.053880 -1.042322 7 6 0 3.702455 -0.547778 0.171664 8 6 0 2.340269 -0.536811 0.451911 9 1 0 1.938800 -0.876059 1.399768 10 1 0 4.402089 -0.933771 0.907466 11 1 0 5.239384 -0.051664 -1.260803 12 1 0 3.619110 0.852713 -2.911320 13 1 0 1.220071 0.853875 -2.420173 14 6 0 -0.751523 -1.305828 -0.806873 15 6 0 -1.254402 -2.343295 -0.021372 16 6 0 -1.862132 -3.457374 -0.594222 17 6 0 -1.989385 -3.555992 -1.977545 18 6 0 -1.496204 -2.527279 -2.776355 19 6 0 -0.882843 -1.419723 -2.194694 20 1 0 -0.500109 -0.640152 -2.843181 21 1 0 -1.587138 -2.588196 -3.856849 22 1 0 -2.466179 -4.420466 -2.428448 23 1 0 -2.242180 -4.252649 0.040814 24 1 0 -1.146994 -2.216772 1.050590 25 6 0 -0.783904 1.243779 -0.561444 26 6 0 -2.179717 1.341479 0.028356 27 6 0 -2.866533 2.673866 -0.038342 28 6 0 -4.343636 2.672009 0.344884 29 1 0 -4.694502 3.694433 0.483117 30 1 0 -4.923692 2.198726 -0.453797 31 1 0 -4.511782 2.087109 1.252672 32 8 0 -2.325788 3.716062 -0.359244 33 1 0 -2.853277 0.584392 -0.392949 34 1 0 -2.073665 1.056154 1.089435 35 1 0 -0.183121 2.078940 -0.195904 36 1 0 -0.819826 1.321572 -1.653351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337644 0.000000 3 C 1.568296 2.408000 0.000000 4 C 2.637527 3.708948 1.398428 0.000000 5 C 3.910183 4.818185 2.434579 1.394153 0.000000 6 C 4.388416 4.986456 2.822921 2.415623 1.391288 7 C 3.834183 4.104225 2.430421 2.769627 2.399407 8 C 2.528787 2.724974 1.396397 2.390851 2.771301 9 H 2.619723 2.278622 2.111535 3.354481 3.853909 10 H 4.677159 4.708550 3.409014 3.855809 3.385827 11 H 5.473406 6.036158 3.908221 3.401127 2.154523 12 H 4.785494 5.789715 3.412350 2.150502 1.085971 13 H 2.872807 4.112772 2.157520 1.083584 2.134657 14 C 1.580499 2.416896 2.521701 3.297277 4.535400 15 C 2.537858 2.706086 3.543050 4.527313 5.658731 16 C 3.845777 4.094579 4.724142 5.529917 6.591549 17 C 4.400048 4.994555 5.108736 5.588726 6.608071 18 C 3.921426 4.842990 4.459073 4.644748 5.674379 19 C 2.648765 3.738476 3.177670 3.389865 4.556521 20 H 2.880041 4.154520 3.101637 2.879288 4.017708 21 H 4.796785 5.823364 5.183847 5.108346 6.029631 22 H 5.485084 6.044440 6.158995 6.580662 7.535998 23 H 4.688263 4.688600 5.589709 6.497016 7.515580 24 H 2.617291 2.224707 3.680252 4.883933 5.974173 25 C 1.581641 2.403821 2.551715 3.017805 4.360157 26 C 2.524940 2.780184 3.885109 4.515371 5.868266 27 C 3.908634 4.114646 5.092093 5.514168 6.802944 28 C 5.077629 5.100471 6.420191 6.933445 8.258116 29 H 5.974497 5.975150 7.228029 7.665301 8.939144 30 H 5.354710 5.545636 6.723745 7.153200 8.510406 31 H 5.088202 4.851151 6.530218 7.241871 8.575956 32 O 4.416907 4.733176 5.309516 5.506440 6.672925 33 H 2.857041 3.205219 4.313020 4.928610 6.320256 34 H 2.548785 2.236079 3.977058 4.884924 6.182615 35 H 2.170459 2.716083 2.677146 3.037562 4.206015 36 H 2.254484 3.355962 2.874957 2.859008 4.190023 6 7 8 9 10 6 C 0.000000 7 C 1.393638 0.000000 8 C 2.415983 1.390759 0.000000 9 H 3.412653 2.174049 1.083836 0.000000 10 H 2.151013 1.086224 2.148536 2.512665 0.000000 11 H 1.085302 2.158758 3.402002 4.318809 2.486074 12 H 2.150704 3.387198 3.857140 4.939390 4.288088 13 H 3.385528 3.852854 3.381970 4.254550 4.939038 14 C 5.089821 4.622780 3.425654 3.505967 5.443997 15 C 5.981331 5.275565 4.050808 3.790641 5.902999 16 C 6.946025 6.325896 5.223434 5.008619 6.918389 17 C 7.152282 6.787157 5.810647 5.832574 7.486673 18 C 6.426656 6.295657 5.394645 5.653829 7.134400 19 C 5.365487 5.233058 4.262922 4.601891 6.147362 20 H 5.045358 5.172946 4.351558 4.899647 6.179410 21 H 6.896489 6.954999 6.180462 6.557108 7.829857 22 H 8.069137 7.733715 6.817711 6.828023 8.393954 23 H 7.745952 7.005846 5.913992 5.543348 7.477456 24 H 6.115216 5.203385 3.916847 3.382538 5.697272 25 C 5.149643 4.886159 3.736021 3.969028 5.813256 26 C 6.594874 6.179788 4.913008 4.874467 7.019243 27 C 7.619062 7.319474 6.136741 6.145026 8.169606 28 C 9.052301 8.668138 7.415023 7.291815 9.476595 29 H 9.750282 9.412877 8.209289 8.107426 10.215103 30 H 9.393109 9.074409 7.814640 7.744921 9.931554 31 H 9.237622 8.693958 7.380839 7.100142 9.418173 32 O 7.546936 7.402832 6.365296 6.509102 8.275858 33 H 7.088305 6.676693 5.379945 5.320785 7.525705 34 H 6.696167 6.064525 4.735693 4.464261 6.777042 35 H 4.926451 4.704515 3.691790 3.972497 5.596249 36 H 5.217905 5.222660 4.227519 4.664883 6.238009 11 12 13 14 15 11 H 0.000000 12 H 2.483423 0.000000 13 H 4.280072 2.448799 0.000000 14 C 6.137584 5.309466 3.339796 0.000000 15 C 6.996929 6.505182 4.700974 1.395076 0.000000 16 C 7.904095 7.347776 5.605439 2.430602 1.392359 17 C 8.065304 7.194709 5.472061 2.822413 2.416080 18 C 7.334420 6.132618 4.351692 2.434205 2.771687 19 C 6.342350 5.093633 3.105211 1.398665 2.390475 20 H 5.982643 4.381924 2.317342 2.157054 3.381162 21 H 7.731419 6.311806 4.668224 3.412487 3.857663 22 H 8.934513 8.066618 6.434841 3.907751 3.402507 23 H 8.678495 8.314718 6.642306 3.409456 2.150629 24 H 7.128538 6.916229 5.203659 2.106273 1.084734 25 C 6.200587 5.006135 2.760945 2.561597 3.657888 26 C 7.658057 6.519738 4.218010 3.121791 3.799506 27 C 8.638797 7.323535 5.068118 4.571856 5.269835 28 C 10.091129 8.793067 6.473483 5.482062 5.901761 29 H 10.759024 9.418797 7.174959 6.497213 6.967278 30 H 10.440479 8.990586 6.589467 5.460178 5.854966 31 H 10.294520 9.218133 6.918439 5.467477 5.644661 32 O 8.499435 7.074862 5.001266 5.281862 6.162616 33 H 8.163877 6.950251 4.557897 2.856857 3.356460 34 H 7.760899 6.960970 4.817360 3.304996 3.668969 35 H 5.922587 4.830536 2.901225 3.486118 4.553490 36 H 6.225263 4.637507 2.228887 2.761235 4.035277 16 17 18 19 20 16 C 0.000000 17 C 1.392660 0.000000 18 C 2.400143 1.392686 0.000000 19 C 2.769935 2.415623 1.393277 0.000000 20 H 3.853526 3.386649 2.134929 1.083859 0.000000 21 H 3.387599 2.151793 1.086023 2.150376 2.450312 22 H 2.157963 1.085339 2.155469 3.400890 4.281145 23 H 1.086356 2.150119 3.386713 3.856263 4.939876 24 H 2.180808 3.416538 3.855369 3.352153 4.250369 25 C 4.823328 5.147458 4.431037 3.125946 2.972551 26 C 4.849480 5.295761 4.827099 3.774662 3.872166 27 C 6.237783 6.583390 6.035431 5.034119 4.944674 28 C 6.679006 7.051536 6.699448 5.930330 5.992234 29 H 7.767325 8.120418 7.717706 6.917660 6.888093 30 H 6.433066 6.636922 6.283078 5.696696 5.773774 31 H 6.416616 6.974337 6.827837 6.111580 6.348818 32 O 7.192245 7.457535 6.746106 5.641565 5.336633 33 H 4.166384 4.516639 4.147863 3.338469 3.611169 34 H 4.821969 5.539436 5.302715 4.281767 4.562784 35 H 5.799010 6.179749 5.440604 4.089672 3.808152 36 H 5.004646 5.026290 4.065991 2.794945 2.316522 21 22 23 24 25 21 H 0.000000 22 H 2.483999 0.000000 23 H 4.288503 2.485074 0.000000 24 H 4.941117 4.324375 2.522672 0.000000 25 C 5.117510 6.196727 5.718392 3.834827 0.000000 26 C 5.557725 6.270403 5.594491 3.843518 1.518454 27 C 6.626246 7.496828 6.955048 5.297256 2.579947 28 C 7.274792 7.843431 7.242891 5.883597 3.941187 29 H 8.243934 8.904731 8.328604 6.917310 4.731764 30 H 6.754848 7.331597 7.003955 6.001936 4.249864 31 H 7.517927 7.751366 6.841947 5.466811 4.230756 32 O 7.247242 8.396690 7.979185 6.210934 2.920697 33 H 4.864876 5.416798 4.894748 3.583535 2.178413 34 H 6.163093 6.520961 5.414000 3.401804 2.103351 35 H 6.095567 7.241470 6.662191 4.575580 1.091812 36 H 4.553070 6.023475 5.997102 4.465222 1.095264 26 27 28 29 30 26 C 0.000000 27 C 1.500473 0.000000 28 C 2.559891 1.526007 0.000000 29 H 3.473809 2.157533 1.089756 0.000000 30 H 2.914917 2.151805 1.094693 1.779741 0.000000 31 H 2.737415 2.172060 1.092913 1.791394 1.759024 32 O 2.410439 1.217192 2.378561 2.514129 3.010042 33 H 1.097434 2.119392 2.669028 3.718866 2.626098 34 H 1.103878 2.125444 2.884114 3.767881 3.436523 35 H 2.140219 2.753082 4.237224 4.839778 4.749091 36 H 2.162831 2.936999 4.270112 5.020765 4.364635 31 32 33 34 35 31 H 0.000000 32 O 3.167070 0.000000 33 H 2.777925 3.175963 0.000000 34 H 2.652156 3.039301 1.740062 0.000000 35 H 4.564619 2.701457 3.066306 2.504464 0.000000 36 H 4.760416 3.110662 2.503392 3.027446 1.761577 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.117972 -0.238078 0.555363 2 8 0 0.121614 -0.368650 1.864883 3 6 0 -1.541223 -0.772860 0.170761 4 6 0 -1.945677 -1.148516 -1.114112 5 6 0 -3.230038 -1.633247 -1.357248 6 6 0 -4.145450 -1.747617 -0.315795 7 6 0 -3.753453 -1.383279 0.970993 8 6 0 -2.466317 -0.912533 1.207399 9 1 0 -2.113741 -0.656883 2.199887 10 1 0 -4.453977 -1.477538 1.795775 11 1 0 -5.145839 -2.124653 -0.502732 12 1 0 -3.513138 -1.927337 -2.363577 13 1 0 -1.253459 -1.081566 -1.945080 14 6 0 -0.072808 1.276132 0.104691 15 6 0 0.088126 2.229822 1.110083 16 6 0 0.153896 3.589205 0.816115 17 6 0 0.067937 4.028856 -0.502528 18 6 0 -0.089018 3.089723 -1.518879 19 6 0 -0.161378 1.731997 -1.214630 20 1 0 -0.293724 1.026126 -2.026406 21 1 0 -0.157799 3.415401 -2.552633 22 1 0 0.122998 5.087144 -0.736956 23 1 0 0.276205 4.310935 1.618808 24 1 0 0.165704 1.840970 2.119748 25 6 0 0.954868 -1.037098 -0.288538 26 6 0 2.342772 -0.697687 0.225488 27 6 0 3.471012 -1.597789 -0.184767 28 6 0 4.870986 -1.092345 0.151832 29 1 0 5.597781 -1.894324 0.024684 30 1 0 5.127853 -0.265993 -0.518626 31 1 0 4.911426 -0.701760 1.171768 32 8 0 3.332631 -2.671893 -0.740381 33 1 0 2.622656 0.336659 -0.011485 34 1 0 2.263821 -0.716516 1.326378 35 1 0 0.764742 -2.099965 -0.126609 36 1 0 0.886961 -0.854447 -1.366328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4149156 0.2897079 0.2053315 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0560490515 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.25D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.68D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000810 0.000413 -0.000053 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) = -808.760092317 A.U. after 12 cycles NFock= 12 Conv=0.15D-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 0.000047376 0.000078446 -0.000024249 2 8 -0.000077656 -0.000020575 0.000075901 3 6 -0.000009754 -0.000018805 -0.000095668 4 6 -0.000082905 -0.000068003 0.000040777 5 6 0.000092133 -0.000032566 0.000019666 6 6 -0.000021392 0.000044934 -0.000062146 7 6 -0.000060107 -0.000043315 0.000017390 8 6 0.000072773 -0.000067069 0.000029999 9 1 0.000011032 0.000079511 0.000009019 10 1 0.000001148 -0.000000240 -0.000003846 11 1 0.000000795 0.000001329 0.000006806 12 1 -0.000009204 0.000005207 0.000000615 13 1 -0.000027140 0.000008042 -0.000021613 14 6 0.000026027 -0.000016230 -0.000034621 15 6 -0.000004662 0.000004836 -0.000002927 16 6 -0.000010401 0.000000691 -0.000001895 17 6 -0.000000679 0.000000195 0.000005848 18 6 0.000003432 0.000007035 -0.000003719 19 6 0.000020077 -0.000000547 0.000032214 20 1 0.000058159 0.000060291 -0.000014478 21 1 0.000006452 0.000006540 0.000004519 22 1 0.000005475 -0.000001622 0.000004149 23 1 -0.000000415 0.000002715 0.000003119 24 1 0.000010842 -0.000019973 -0.000002315 25 6 -0.000029110 0.000000172 0.000043887 26 6 -0.000017874 0.000002744 -0.000027140 27 6 -0.000000608 -0.000015093 -0.000016150 28 6 0.000025473 -0.000027718 0.000081636 29 1 -0.000006125 0.000000932 -0.000004016 30 1 -0.000002245 0.000024657 -0.000031671 31 1 -0.000015078 -0.000003187 -0.000021789 32 8 -0.000006596 0.000006356 -0.000027100 33 1 -0.000015067 0.000028292 -0.000009331 34 1 0.000024006 -0.000004791 0.000033004 35 1 0.000012884 0.000005309 -0.000016737 36 1 -0.000021066 -0.000028500 0.000012863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095668 RMS 0.000032883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206043 RMS 0.000039376 Search for a local minimum. Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 DE= 4.13D-07 DEPred=-4.01D-07 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.75D-02 DXMaxT set to 2.16D-01 ITU= -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00074 0.00252 0.00316 0.00497 0.00543 Eigenvalues --- 0.00657 0.01348 0.01456 0.02016 0.02146 Eigenvalues --- 0.02171 0.02192 0.02196 0.02204 0.02210 Eigenvalues --- 0.02215 0.02228 0.02238 0.02239 0.02244 Eigenvalues --- 0.02250 0.02257 0.02336 0.02526 0.02784 Eigenvalues --- 0.03617 0.03787 0.04961 0.05304 0.06493 Eigenvalues --- 0.07056 0.07340 0.07491 0.07704 0.09423 Eigenvalues --- 0.10215 0.11637 0.13311 0.14201 0.15467 Eigenvalues --- 0.15957 0.15981 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16013 0.16034 0.16057 Eigenvalues --- 0.16142 0.18476 0.20963 0.21240 0.21979 Eigenvalues --- 0.21988 0.22004 0.22104 0.22610 0.23301 Eigenvalues --- 0.23662 0.24692 0.24987 0.25338 0.26332 Eigenvalues --- 0.27808 0.28580 0.29949 0.30530 0.30872 Eigenvalues --- 0.31826 0.34124 0.34353 0.34393 0.34406 Eigenvalues --- 0.34708 0.34856 0.35018 0.35537 0.35567 Eigenvalues --- 0.35581 0.35590 0.35607 0.35612 0.35650 Eigenvalues --- 0.35981 0.36122 0.36292 0.40420 0.42508 Eigenvalues --- 0.42708 0.42915 0.43271 0.44786 0.46522 Eigenvalues --- 0.46926 0.47185 0.47281 0.47435 0.47947 Eigenvalues --- 0.48741 1.00074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.20765027D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44891 0.47035 0.00000 0.08074 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01247367 RMS(Int)= 0.00005480 Iteration 2 RMS(Cart)= 0.00008435 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52778 0.00008 -0.00000 -0.00011 -0.00012 2.52766 R2 2.96365 -0.00002 -0.00034 0.00115 0.00081 2.96446 R3 2.98671 -0.00008 0.00022 -0.00027 -0.00006 2.98665 R4 2.98887 0.00000 0.00013 -0.00005 0.00008 2.98895 R5 2.64265 -0.00006 0.00012 -0.00015 -0.00002 2.64262 R6 2.63881 0.00004 -0.00003 -0.00023 -0.00026 2.63855 R7 2.63457 0.00005 -0.00009 -0.00003 -0.00012 2.63445 R8 2.04768 0.00004 0.00003 0.00000 0.00003 2.04771 R9 2.62915 -0.00005 0.00006 0.00006 0.00012 2.62928 R10 2.05219 -0.00000 -0.00000 -0.00001 -0.00001 2.05218 R11 2.63359 0.00004 -0.00006 -0.00009 -0.00015 2.63344 R12 2.05092 -0.00000 -0.00001 0.00002 0.00001 2.05094 R13 2.62815 -0.00004 0.00001 0.00023 0.00024 2.62839 R14 2.05267 -0.00000 0.00001 -0.00001 0.00000 2.05267 R15 2.04815 -0.00002 0.00003 -0.00002 0.00001 2.04817 R16 2.63631 -0.00001 -0.00004 0.00017 0.00014 2.63645 R17 2.64309 -0.00005 -0.00001 0.00001 -0.00000 2.64309 R18 2.63118 -0.00000 0.00003 -0.00014 -0.00011 2.63107 R19 2.04985 -0.00000 0.00002 -0.00009 -0.00007 2.04978 R20 2.63175 0.00001 -0.00005 0.00012 0.00007 2.63181 R21 2.05292 0.00000 0.00000 -0.00001 -0.00001 2.05291 R22 2.63180 0.00002 0.00005 -0.00019 -0.00014 2.63166 R23 2.05099 -0.00000 -0.00001 0.00000 -0.00000 2.05099 R24 2.63291 -0.00002 -0.00006 0.00017 0.00011 2.63302 R25 2.05229 -0.00001 -0.00001 0.00000 -0.00000 2.05228 R26 2.04820 0.00007 0.00002 -0.00009 -0.00007 2.04813 R27 2.86946 0.00001 -0.00001 0.00003 0.00002 2.86948 R28 2.06323 0.00001 0.00004 -0.00008 -0.00004 2.06319 R29 2.06975 -0.00001 -0.00002 -0.00004 -0.00005 2.06970 R30 2.83548 -0.00001 0.00003 -0.00010 -0.00008 2.83541 R31 2.07385 -0.00001 -0.00004 0.00007 0.00003 2.07388 R32 2.08603 0.00004 -0.00001 0.00010 0.00009 2.08612 R33 2.88374 0.00001 0.00000 -0.00001 -0.00001 2.88373 R34 2.30016 0.00001 0.00000 -0.00001 -0.00001 2.30015 R35 2.05934 0.00000 -0.00001 0.00003 0.00002 2.05936 R36 2.06867 0.00001 -0.00004 0.00013 0.00009 2.06876 R37 2.06531 -0.00001 0.00005 -0.00016 -0.00011 2.06520 A1 1.94909 0.00008 0.00033 0.00045 0.00078 1.94988 A2 1.94717 0.00008 -0.00008 -0.00019 -0.00027 1.94690 A3 1.93001 -0.00007 0.00009 -0.00032 -0.00022 1.92979 A4 1.85740 -0.00021 -0.00021 0.00014 -0.00007 1.85733 A5 1.88858 0.00010 0.00018 -0.00143 -0.00125 1.88733 A6 1.88859 0.00000 -0.00035 0.00135 0.00101 1.88960 A7 2.18878 -0.00010 -0.00015 0.00011 -0.00004 2.18874 A8 2.04123 0.00009 0.00015 -0.00026 -0.00011 2.04112 A9 2.05286 0.00002 0.00001 0.00015 0.00016 2.05303 A10 2.11774 -0.00000 -0.00001 -0.00002 -0.00002 2.11772 A11 2.09814 -0.00001 -0.00005 0.00018 0.00013 2.09827 A12 2.06719 0.00001 0.00005 -0.00016 -0.00011 2.06708 A13 2.09923 -0.00001 -0.00002 -0.00005 -0.00006 2.09917 A14 2.08969 -0.00001 0.00004 -0.00000 0.00004 2.08973 A15 2.09425 0.00001 -0.00002 0.00005 0.00003 2.09428 A16 2.07671 0.00000 0.00001 0.00004 0.00005 2.07675 A17 2.10146 0.00000 -0.00003 -0.00004 -0.00007 2.10139 A18 2.10497 -0.00001 0.00001 0.00000 0.00001 2.10498 A19 2.10106 0.00001 0.00004 -0.00004 -0.00001 2.10105 A20 2.09095 -0.00001 -0.00002 0.00000 -0.00002 2.09093 A21 2.09113 0.00000 -0.00002 0.00004 0.00002 2.09115 A22 2.11857 -0.00002 -0.00005 -0.00008 -0.00012 2.11845 A23 2.02717 0.00001 -0.00037 -0.00014 -0.00051 2.02666 A24 2.13715 0.00001 0.00041 0.00023 0.00064 2.13780 A25 2.04063 0.00015 -0.00000 -0.00022 -0.00023 2.04041 A26 2.18881 -0.00021 -0.00004 0.00047 0.00043 2.18924 A27 2.05362 0.00005 0.00004 -0.00025 -0.00021 2.05341 A28 2.11848 -0.00003 -0.00002 0.00014 0.00011 2.11860 A29 2.01971 0.00003 -0.00001 0.00010 0.00009 2.01980 A30 2.14495 0.00000 0.00003 -0.00024 -0.00021 2.14475 A31 2.10042 -0.00000 -0.00001 0.00004 0.00004 2.10046 A32 2.09202 -0.00000 -0.00004 0.00003 -0.00001 2.09201 A33 2.09074 0.00001 0.00005 -0.00007 -0.00002 2.09072 A34 2.07724 0.00001 0.00001 -0.00008 -0.00007 2.07716 A35 2.10506 -0.00001 -0.00000 0.00003 0.00002 2.10508 A36 2.10089 -0.00000 -0.00000 0.00005 0.00005 2.10094 A37 2.09858 -0.00001 0.00001 0.00002 0.00003 2.09861 A38 2.09390 0.00001 0.00003 0.00000 0.00003 2.09393 A39 2.09070 -0.00000 -0.00004 -0.00002 -0.00006 2.09064 A40 2.11800 -0.00001 -0.00002 0.00012 0.00010 2.11810 A41 2.09665 -0.00003 -0.00001 0.00024 0.00023 2.09688 A42 2.06852 0.00004 0.00003 -0.00036 -0.00033 2.06819 A43 1.90334 0.00001 0.00007 -0.00013 -0.00006 1.90328 A44 1.86977 -0.00000 0.00006 -0.00020 -0.00013 1.86963 A45 1.98095 -0.00001 -0.00005 0.00001 -0.00004 1.98091 A46 1.90346 -0.00000 0.00010 0.00017 0.00028 1.90373 A47 1.93105 -0.00001 -0.00023 0.00038 0.00016 1.93121 A48 1.87286 0.00001 0.00006 -0.00025 -0.00020 1.87267 A49 2.04950 0.00003 -0.00007 0.00026 0.00019 2.04970 A50 1.95054 0.00002 -0.00002 0.00008 0.00006 1.95060 A51 1.84255 -0.00003 -0.00007 -0.00006 -0.00013 1.84241 A52 1.89082 -0.00003 0.00004 -0.00004 0.00001 1.89083 A53 1.89254 0.00000 0.00008 -0.00026 -0.00017 1.89237 A54 1.82313 0.00001 0.00004 -0.00003 0.00001 1.82314 A55 2.01620 -0.00001 -0.00005 0.00007 0.00002 2.01622 A56 2.17570 0.00001 -0.00000 0.00008 0.00008 2.17578 A57 2.09124 -0.00000 0.00005 -0.00015 -0.00009 2.09115 A58 1.92023 0.00000 0.00001 -0.00002 -0.00001 1.92022 A59 1.90731 -0.00003 0.00044 -0.00135 -0.00091 1.90640 A60 1.93710 0.00003 -0.00044 0.00135 0.00091 1.93801 A61 1.90453 -0.00001 0.00031 -0.00097 -0.00066 1.90387 A62 1.92539 -0.00000 -0.00018 0.00055 0.00038 1.92577 A63 1.86827 0.00000 -0.00013 0.00039 0.00026 1.86853 D1 -2.78994 -0.00006 -0.00310 -0.01403 -0.01713 -2.80707 D2 0.32391 -0.00004 -0.00258 -0.01397 -0.01656 0.30736 D3 1.36448 -0.00008 -0.00307 -0.01415 -0.01722 1.34725 D4 -1.80486 -0.00005 -0.00255 -0.01410 -0.01665 -1.82151 D5 -0.66177 -0.00003 -0.00265 -0.01510 -0.01775 -0.67952 D6 2.45208 -0.00000 -0.00213 -0.01504 -0.01717 2.43490 D7 -0.09024 -0.00001 0.00299 -0.01121 -0.00823 -0.09847 D8 3.03439 0.00001 0.00305 -0.01162 -0.00856 3.02583 D9 2.03975 0.00001 0.00322 -0.01068 -0.00747 2.03228 D10 -1.11880 0.00002 0.00328 -0.01109 -0.00781 -1.12661 D11 -2.21719 0.00003 0.00315 -0.01161 -0.00846 -2.22565 D12 0.90744 0.00004 0.00322 -0.01201 -0.00879 0.89865 D13 -0.84390 0.00003 0.00109 -0.00121 -0.00012 -0.84402 D14 1.21389 0.00004 0.00128 -0.00118 0.00010 1.21399 D15 -3.00528 0.00004 0.00137 -0.00162 -0.00025 -3.00553 D16 -2.98374 -0.00010 0.00049 -0.00063 -0.00014 -2.98388 D17 -0.92595 -0.00009 0.00069 -0.00060 0.00009 -0.92587 D18 1.13807 -0.00009 0.00077 -0.00104 -0.00027 1.13780 D19 1.29356 0.00009 0.00082 -0.00075 0.00007 1.29363 D20 -2.93183 0.00009 0.00102 -0.00073 0.00029 -2.93154 D21 -0.86781 0.00009 0.00110 -0.00116 -0.00006 -0.86787 D22 3.12437 0.00003 0.00097 -0.00012 0.00085 3.12521 D23 -0.00056 0.00002 0.00140 -0.00099 0.00041 -0.00014 D24 0.01068 0.00000 0.00044 -0.00017 0.00027 0.01095 D25 -3.11424 -0.00001 0.00088 -0.00104 -0.00016 -3.11440 D26 -3.13755 -0.00003 -0.00098 0.00032 -0.00065 -3.13821 D27 -0.02105 -0.00005 -0.00126 0.00108 -0.00018 -0.02123 D28 -0.02148 -0.00001 -0.00050 0.00038 -0.00013 -0.02161 D29 3.09503 -0.00003 -0.00078 0.00113 0.00034 3.09537 D30 0.00536 0.00000 -0.00009 -0.00016 -0.00025 0.00511 D31 -3.13032 0.00000 0.00010 -0.00035 -0.00026 -3.13058 D32 3.13058 0.00001 -0.00051 0.00069 0.00017 3.13075 D33 -0.00511 0.00001 -0.00033 0.00050 0.00017 -0.00494 D34 -0.01093 0.00000 -0.00022 0.00030 0.00008 -0.01085 D35 3.14154 0.00000 -0.00018 0.00042 0.00025 -3.14140 D36 3.12474 0.00000 -0.00040 0.00049 0.00009 3.12483 D37 -0.00598 0.00000 -0.00036 0.00061 0.00025 -0.00573 D38 0.00031 -0.00001 0.00016 -0.00010 0.00005 0.00036 D39 -3.12989 0.00001 0.00027 -0.00024 0.00003 -3.12985 D40 3.13100 -0.00001 0.00012 -0.00023 -0.00011 3.13089 D41 0.00081 0.00001 0.00023 -0.00036 -0.00013 0.00068 D42 0.01633 0.00001 0.00021 -0.00024 -0.00003 0.01629 D43 -3.09858 0.00004 0.00052 -0.00104 -0.00052 -3.09910 D44 -3.13667 -0.00001 0.00010 -0.00011 -0.00001 -3.13668 D45 0.03161 0.00002 0.00041 -0.00090 -0.00050 0.03112 D46 3.13002 0.00000 -0.00027 0.00076 0.00048 3.13050 D47 -0.00273 -0.00000 -0.00055 0.00152 0.00097 -0.00176 D48 0.00403 -0.00001 -0.00034 0.00112 0.00078 0.00482 D49 -3.12872 -0.00001 -0.00062 0.00189 0.00127 -3.12745 D50 -3.12216 -0.00001 0.00017 -0.00037 -0.00019 -3.12235 D51 0.02450 0.00000 0.00058 -0.00137 -0.00079 0.02371 D52 0.00236 0.00001 0.00024 -0.00077 -0.00053 0.00183 D53 -3.13416 0.00002 0.00064 -0.00178 -0.00113 -3.13530 D54 -0.00719 0.00001 0.00019 -0.00065 -0.00046 -0.00765 D55 3.13796 0.00000 0.00017 -0.00050 -0.00033 3.13763 D56 3.12492 0.00001 0.00049 -0.00147 -0.00099 3.12394 D57 -0.01312 0.00001 0.00047 -0.00133 -0.00085 -0.01397 D58 0.00380 0.00000 0.00007 -0.00021 -0.00013 0.00366 D59 -3.13697 -0.00001 -0.00008 0.00026 0.00018 -3.13678 D60 -3.14135 0.00001 0.00009 -0.00035 -0.00026 3.14157 D61 0.00108 -0.00000 -0.00006 0.00012 0.00005 0.00113 D62 0.00250 -0.00000 -0.00017 0.00055 0.00038 0.00288 D63 3.14154 -0.00001 -0.00031 0.00089 0.00058 -3.14106 D64 -3.13992 0.00000 -0.00002 0.00008 0.00006 -3.13986 D65 -0.00088 -0.00000 -0.00016 0.00043 0.00027 -0.00061 D66 -0.00566 -0.00000 0.00001 -0.00005 -0.00004 -0.00570 D67 3.13095 -0.00001 -0.00039 0.00094 0.00055 3.13150 D68 3.13848 0.00000 0.00015 -0.00039 -0.00025 3.13824 D69 -0.00810 -0.00001 -0.00025 0.00060 0.00035 -0.00775 D70 2.87171 0.00001 -0.00024 -0.00029 -0.00053 2.87118 D71 -1.21117 -0.00000 -0.00026 -0.00004 -0.00030 -1.21147 D72 0.76055 0.00001 -0.00025 -0.00008 -0.00033 0.76022 D73 0.83526 -0.00000 -0.00041 -0.00008 -0.00050 0.83477 D74 3.03556 -0.00001 -0.00043 0.00017 -0.00026 3.03530 D75 -1.27590 -0.00000 -0.00043 0.00013 -0.00029 -1.27620 D76 -1.22085 -0.00000 -0.00041 -0.00011 -0.00052 -1.22137 D77 0.97945 -0.00001 -0.00043 0.00015 -0.00028 0.97917 D78 2.95117 -0.00000 -0.00042 0.00011 -0.00032 2.95086 D79 2.96680 0.00001 0.00037 -0.00223 -0.00186 2.96494 D80 -0.18498 0.00001 -0.00003 -0.00103 -0.00107 -0.18605 D81 0.73746 -0.00000 0.00042 -0.00253 -0.00211 0.73535 D82 -2.41431 -0.00000 0.00001 -0.00133 -0.00132 -2.41563 D83 -1.23149 -0.00000 0.00030 -0.00234 -0.00204 -1.23353 D84 1.89992 -0.00000 -0.00010 -0.00114 -0.00125 1.89868 D85 2.92099 0.00000 0.00462 -0.01435 -0.00973 2.91126 D86 -1.27146 -0.00003 0.00528 -0.01639 -0.01111 -1.28257 D87 0.78499 -0.00002 0.00513 -0.01594 -0.01082 0.77418 D88 -0.21095 0.00000 0.00501 -0.01549 -0.01048 -0.22143 D89 1.87979 -0.00003 0.00567 -0.01753 -0.01187 1.86792 D90 -2.34695 -0.00002 0.00551 -0.01708 -0.01157 -2.35852 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.058988 0.001800 NO RMS Displacement 0.012476 0.001200 NO Predicted change in Energy=-2.104568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098694 -0.086969 -0.045312 2 8 0 -0.237091 -0.205512 1.279799 3 6 0 1.410889 -0.055594 -0.470840 4 6 0 1.899440 0.427455 -1.688850 5 6 0 3.264532 0.432571 -1.971669 6 6 0 4.175800 -0.053743 -1.039491 7 6 0 3.703192 -0.531593 0.181288 8 6 0 2.340696 -0.521704 0.460689 9 1 0 1.939307 -0.848870 1.412826 10 1 0 4.403894 -0.904126 0.922987 11 1 0 5.238997 -0.050582 -1.257433 12 1 0 3.616226 0.823290 -2.921918 13 1 0 1.217050 0.822660 -2.432053 14 6 0 -0.752721 -1.306549 -0.808695 15 6 0 -1.247891 -2.349480 -0.025405 16 6 0 -1.854459 -3.463151 -0.600133 17 6 0 -1.988927 -3.555837 -1.983219 18 6 0 -1.504209 -2.521469 -2.779775 19 6 0 -0.891624 -1.414386 -2.196260 20 1 0 -0.516132 -0.630227 -2.843386 21 1 0 -1.601276 -2.577366 -3.860005 22 1 0 -2.465027 -4.419947 -2.435547 23 1 0 -2.228091 -4.262774 0.033240 24 1 0 -1.136005 -2.227343 1.046572 25 6 0 -0.782680 1.243588 -0.558642 26 6 0 -2.178993 1.342010 0.029878 27 6 0 -2.863780 2.675536 -0.033931 28 6 0 -4.341915 2.674385 0.345280 29 1 0 -4.689255 3.696285 0.495835 30 1 0 -4.920930 2.214848 -0.462202 31 1 0 -4.515889 2.077748 1.244220 32 8 0 -2.321010 3.718028 -0.350398 33 1 0 -2.853313 0.586992 -0.393957 34 1 0 -2.074395 1.053891 1.090395 35 1 0 -0.180867 2.076969 -0.190805 36 1 0 -0.817148 1.323769 -1.650395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337582 0.000000 3 C 1.568726 2.408953 0.000000 4 C 2.637876 3.711912 1.398415 0.000000 5 C 3.910507 4.820846 2.434498 1.394090 0.000000 6 C 4.388713 4.987559 2.822782 2.415581 1.391354 7 C 3.834499 4.103521 2.430329 2.769604 2.399428 8 C 2.528964 2.723216 1.396262 2.390843 2.771367 9 H 2.619181 2.273393 2.111093 3.354250 3.853974 10 H 4.677462 4.706816 3.408935 3.855787 3.385844 11 H 5.473711 6.037308 3.908089 3.401070 2.154549 12 H 4.785819 5.793178 3.412291 2.150464 1.085967 13 H 2.873176 4.116978 2.157604 1.083603 2.134550 14 C 1.580469 2.416602 2.521953 3.288678 4.529389 15 C 2.537717 2.705896 3.539695 4.514877 5.647097 16 C 3.845666 4.094172 4.721299 5.514878 6.577373 17 C 4.400172 4.994087 5.108596 5.574287 6.595935 18 C 3.921677 4.842457 4.462009 4.633692 5.667475 19 C 2.649028 3.738017 3.181973 3.382289 4.553605 20 H 2.880729 4.154383 3.110078 2.878651 4.022791 21 H 4.797052 5.822738 5.188344 5.098811 6.025082 22 H 5.485203 6.043920 6.158765 6.565321 7.522630 23 H 4.688054 4.688216 5.585396 6.480768 7.498988 24 H 2.617140 2.224914 3.675010 4.872823 5.962351 25 C 1.581684 2.403626 2.550947 3.022783 4.362834 26 C 2.524931 2.779948 3.884749 4.519298 5.870710 27 C 3.908614 4.114100 5.091440 5.520950 6.807490 28 C 5.077652 5.100657 6.419781 6.938364 8.261477 29 H 5.973198 5.971631 7.226536 7.672614 8.944447 30 H 5.359675 5.552572 6.726583 7.156598 8.512156 31 H 5.085322 4.850015 6.528344 7.244502 8.578082 32 O 4.416986 4.732275 5.308653 5.516478 6.679897 33 H 2.857219 3.205329 4.313032 4.928576 6.319893 34 H 2.548487 2.235543 3.976885 4.889580 6.185985 35 H 2.170380 2.715797 2.675805 3.048395 4.212635 36 H 2.254473 3.355771 2.873698 2.860894 4.190175 6 7 8 9 10 6 C 0.000000 7 C 1.393557 0.000000 8 C 2.416016 1.390884 0.000000 9 H 3.412915 2.174544 1.083843 0.000000 10 H 2.150930 1.086224 2.148663 2.513401 0.000000 11 H 1.085310 2.158700 3.402065 4.319202 2.485995 12 H 2.150777 3.387205 3.857203 4.939452 4.288087 13 H 3.385486 3.852850 3.381990 4.254264 4.939034 14 C 5.090492 4.629879 3.434611 3.520176 5.454479 15 C 5.976220 5.278319 4.056478 3.805071 5.910260 16 C 6.941263 6.331835 5.232283 5.027836 6.930764 17 C 7.152562 6.799365 5.824457 5.855922 7.506382 18 C 6.432788 6.312252 5.411374 5.677437 7.157649 19 C 5.372918 5.248274 4.278335 4.621631 6.167056 20 H 5.059703 5.192405 4.369229 4.918569 6.202197 21 H 6.906415 6.975286 6.199459 6.582262 7.857405 22 H 8.069281 7.746873 6.832237 6.852790 8.415630 23 H 7.737992 7.008834 5.920485 5.561043 7.487015 24 H 6.106673 5.200202 3.916620 3.389966 5.697074 25 C 5.147894 4.880760 3.729715 3.959076 5.805898 26 C 6.593563 6.175226 4.907812 4.865480 7.012644 27 C 7.616810 7.311437 6.128096 6.130595 8.157742 28 C 9.050510 8.661924 7.408481 7.280572 9.467241 29 H 9.747263 9.402503 8.198346 8.089323 10.199588 30 H 9.393097 9.073726 7.814837 7.743705 9.929708 31 H 9.236019 8.688600 7.374539 7.089646 9.410488 32 O 7.543848 7.391413 6.353322 6.489671 8.258944 33 H 7.087713 6.676069 5.379345 5.319339 7.524947 34 H 6.695387 6.059765 4.729911 4.453568 6.769792 35 H 4.923489 4.693502 3.679106 3.953139 5.580994 36 H 5.215388 5.218324 4.223083 4.658512 6.232584 11 12 13 14 15 11 H 0.000000 12 H 2.483455 0.000000 13 H 4.279993 2.448676 0.000000 14 C 6.138363 5.299965 3.323977 0.000000 15 C 6.991605 6.489676 4.682986 1.395149 0.000000 16 C 7.899038 7.327528 5.581960 2.430691 1.392301 17 C 8.065759 7.174654 5.445271 2.822589 2.416086 18 C 7.341229 6.117718 4.325432 2.434322 2.771612 19 C 6.350265 5.084730 3.083257 1.398663 2.390384 20 H 5.997728 4.381240 2.298694 2.157163 3.381171 21 H 7.742567 6.298158 4.641356 3.412552 3.857586 22 H 8.934836 8.044236 6.406452 3.907926 3.402505 23 H 8.669822 8.291987 6.618784 3.409521 2.150564 24 H 7.119506 6.902099 5.190396 2.106367 1.084698 25 C 6.198692 5.011197 2.772322 2.562542 3.662089 26 C 7.656570 6.524319 4.226575 3.122871 3.807507 27 C 8.636184 7.332241 5.083041 4.573165 5.278443 28 C 10.089004 8.799610 6.484177 5.482865 5.911819 29 H 10.755610 9.429536 7.191292 6.498188 6.976099 30 H 10.439765 8.992757 6.594945 5.467565 5.874956 31 H 10.293000 9.222888 6.925086 5.461626 5.647310 32 O 8.495813 7.088229 5.023376 5.283555 6.170240 33 H 8.163184 6.949918 4.558204 2.858320 3.366909 34 H 7.760017 6.966706 4.826460 3.305305 3.675738 35 H 5.919383 4.842376 2.924150 3.486689 4.556243 36 H 6.222552 4.639187 2.236082 2.762460 4.039665 16 17 18 19 20 16 C 0.000000 17 C 1.392695 0.000000 18 C 2.400058 1.392613 0.000000 19 C 2.769858 2.415632 1.393336 0.000000 20 H 3.853409 3.386474 2.134746 1.083822 0.000000 21 H 3.387548 2.151745 1.086022 2.150390 2.449980 22 H 2.158008 1.085337 2.155431 3.400920 4.280946 23 H 1.086351 2.150132 3.386621 3.856181 4.939755 24 H 2.180605 3.416432 3.855258 3.352100 4.250504 25 C 4.827403 5.149654 4.430541 3.123857 2.966864 26 C 4.857140 5.298829 4.824516 3.769712 3.861408 27 C 6.246823 6.587497 6.032989 5.029168 4.932804 28 C 6.689588 7.055078 6.694434 5.923004 5.977011 29 H 7.777837 8.125932 7.715867 6.912911 6.876340 30 H 6.454607 6.649132 6.283139 5.693295 5.759057 31 H 6.417664 6.967007 6.812896 6.096491 6.327693 32 O 7.200651 7.462272 6.745396 5.638442 5.327279 33 H 4.176587 4.520614 4.144242 3.331971 3.597740 34 H 4.828035 5.541119 5.299672 4.277083 4.554016 35 H 5.801844 6.181451 5.440555 4.088592 3.804931 36 H 5.009358 5.029354 4.066130 2.793029 2.309099 21 22 23 24 25 21 H 0.000000 22 H 2.483999 0.000000 23 H 4.288456 2.485106 0.000000 24 H 4.941001 4.324230 2.522395 0.000000 25 C 5.115543 6.199088 5.723597 3.840430 0.000000 26 C 5.552157 6.273777 5.605000 3.855097 1.518464 27 C 6.620101 7.501510 6.967694 5.309512 2.580072 28 C 7.264738 7.847627 7.258774 5.898864 3.941117 29 H 8.238183 8.911420 8.343737 6.929521 4.731699 30 H 6.747629 7.344798 7.032527 6.027862 4.251795 31 H 7.497878 7.743821 6.848556 5.476905 4.228827 32 O 7.243435 8.402097 7.990558 6.221190 2.921075 33 H 4.857391 5.421097 4.908526 3.597881 2.178476 34 H 6.157623 6.522864 5.422926 3.413062 2.103291 35 H 6.094541 7.243354 6.665858 4.579354 1.091791 36 H 4.551493 6.026794 6.002904 4.470536 1.095236 26 27 28 29 30 26 C 0.000000 27 C 1.500432 0.000000 28 C 2.559869 1.526003 0.000000 29 H 3.472916 2.157531 1.089767 0.000000 30 H 2.919282 2.151167 1.094742 1.779372 0.000000 31 H 2.734414 2.172668 1.092857 1.791591 1.759185 32 O 2.410444 1.217186 2.378490 2.514989 3.005268 33 H 1.097449 2.119374 2.668261 3.718887 2.632417 34 H 1.103925 2.125316 2.884933 3.764737 3.444001 35 H 2.140415 2.753346 4.237760 4.839341 4.749829 36 H 2.162931 2.937504 4.269761 5.022782 4.364270 31 32 33 34 35 31 H 0.000000 32 O 3.170303 0.000000 33 H 2.769501 3.176261 0.000000 34 H 2.651950 3.038804 1.740117 0.000000 35 H 4.566368 2.701622 3.066475 2.504718 0.000000 36 H 4.756885 3.111924 2.503486 3.027446 1.761411 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.117382 -0.237855 0.555275 2 8 0 0.122724 -0.369974 1.864480 3 6 0 -1.540442 -0.773281 0.169112 4 6 0 -1.950016 -1.128824 -1.119843 5 6 0 -3.233534 -1.614832 -1.364515 6 6 0 -4.142872 -1.751008 -0.320280 7 6 0 -3.745606 -1.407056 0.970409 8 6 0 -2.459163 -0.934686 1.208077 9 1 0 -2.101923 -0.693889 2.202619 10 1 0 -4.441310 -1.518527 1.797121 11 1 0 -5.142572 -2.129315 -0.508380 12 1 0 -3.520783 -1.892816 -2.374236 13 1 0 -1.262649 -1.044501 -1.953275 14 6 0 -0.073306 1.277060 0.106977 15 6 0 0.077199 2.229684 1.115092 16 6 0 0.140632 3.589727 0.823956 17 6 0 0.063360 4.031412 -0.494583 18 6 0 -0.082408 3.093506 -1.513628 19 6 0 -0.152816 1.734988 -1.212204 20 1 0 -0.275850 1.030317 -2.026435 21 1 0 -0.143775 3.420622 -2.547394 22 1 0 0.116818 5.090271 -0.726786 23 1 0 0.254429 4.310461 1.628785 24 1 0 0.149215 1.839520 2.124625 25 6 0 0.955076 -1.036310 -0.289727 26 6 0 2.343178 -0.697574 0.224244 27 6 0 3.471218 -1.597677 -0.186411 28 6 0 4.871415 -1.091453 0.148057 29 1 0 5.597003 -1.895980 0.030369 30 1 0 5.130850 -0.273252 -0.531429 31 1 0 4.911170 -0.689645 1.163589 32 8 0 3.332684 -2.672024 -0.741503 33 1 0 2.623330 0.336862 -0.012083 34 1 0 2.264290 -0.717103 1.325173 35 1 0 0.764553 -2.099239 -0.128821 36 1 0 0.886751 -0.852724 -1.367302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4144451 0.2898099 0.2053460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0028981356 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.66D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001454 0.000137 -0.000383 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760094970 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000061790 0.000053141 -0.000061090 2 8 -0.000008408 -0.000004212 0.000037555 3 6 -0.000086101 -0.000020646 0.000000631 4 6 -0.000035948 -0.000022672 0.000004739 5 6 0.000040979 -0.000011269 0.000020574 6 6 -0.000002578 0.000033625 -0.000032746 7 6 -0.000055296 -0.000010654 0.000017598 8 6 0.000104273 -0.000055109 0.000011893 9 1 -0.000011851 0.000027429 0.000004407 10 1 0.000003487 0.000000943 0.000000688 11 1 -0.000002257 -0.000013799 0.000002337 12 1 -0.000007766 0.000000893 -0.000001658 13 1 0.000001016 0.000009298 -0.000001389 14 6 0.000014960 0.000007426 0.000000566 15 6 -0.000003977 0.000007852 -0.000007832 16 6 -0.000004647 -0.000009878 -0.000014227 17 6 -0.000005484 -0.000005878 0.000018784 18 6 0.000011273 0.000020066 -0.000003145 19 6 -0.000007612 -0.000023693 0.000001307 20 1 0.000022282 0.000031491 -0.000010171 21 1 0.000005813 0.000007347 0.000003906 22 1 0.000002884 -0.000000338 0.000004082 23 1 -0.000002571 0.000004879 0.000006365 24 1 0.000012847 -0.000012455 0.000001727 25 6 -0.000038781 -0.000024883 0.000023494 26 6 -0.000012600 0.000012741 -0.000007820 27 6 0.000006035 -0.000031622 -0.000042082 28 6 0.000011517 -0.000023511 0.000067106 29 1 -0.000006529 0.000002033 -0.000003194 30 1 -0.000003749 0.000017690 -0.000021737 31 1 -0.000009770 0.000001950 -0.000014768 32 8 -0.000000074 0.000016630 -0.000010370 33 1 -0.000014833 0.000027507 -0.000008225 34 1 0.000019246 -0.000006366 0.000021789 35 1 -0.000002131 0.000006155 -0.000004149 36 1 0.000004564 -0.000012113 -0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104273 RMS 0.000024346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075642 RMS 0.000017417 Search for a local minimum. Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 DE= -2.65D-06 DEPred=-2.10D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 3.6397D-01 1.6197D-01 Trust test= 1.26D+00 RLast= 5.40D-02 DXMaxT set to 2.16D-01 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00230 0.00298 0.00501 0.00534 Eigenvalues --- 0.00661 0.01351 0.01453 0.02025 0.02145 Eigenvalues --- 0.02171 0.02195 0.02199 0.02208 0.02211 Eigenvalues --- 0.02223 0.02228 0.02238 0.02240 0.02245 Eigenvalues --- 0.02251 0.02272 0.02318 0.02508 0.02812 Eigenvalues --- 0.03630 0.03822 0.04972 0.05309 0.06437 Eigenvalues --- 0.06999 0.07331 0.07525 0.07701 0.09475 Eigenvalues --- 0.10222 0.11574 0.13379 0.14483 0.15442 Eigenvalues --- 0.15949 0.15982 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16012 0.16025 0.16066 Eigenvalues --- 0.16123 0.18646 0.20770 0.21141 0.21980 Eigenvalues --- 0.21990 0.22005 0.22115 0.22841 0.23366 Eigenvalues --- 0.23708 0.24689 0.24992 0.25256 0.26270 Eigenvalues --- 0.28145 0.28549 0.29062 0.30549 0.30834 Eigenvalues --- 0.31307 0.33955 0.34350 0.34377 0.34408 Eigenvalues --- 0.34698 0.34862 0.35019 0.35546 0.35572 Eigenvalues --- 0.35580 0.35591 0.35608 0.35609 0.35641 Eigenvalues --- 0.35798 0.36095 0.36184 0.40242 0.42477 Eigenvalues --- 0.42732 0.42957 0.43029 0.43892 0.46595 Eigenvalues --- 0.46938 0.47156 0.47281 0.47437 0.47916 Eigenvalues --- 0.48562 1.00082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.33583704D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96451 -0.67524 -0.43106 0.09065 -0.12688 RFO-DIIS coefs: 0.17067 0.08885 0.00053 -0.08202 0.00000 Iteration 1 RMS(Cart)= 0.00444655 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52766 0.00004 0.00011 -0.00009 0.00002 2.52768 R2 2.96446 -0.00006 0.00048 -0.00037 0.00012 2.96458 R3 2.98665 -0.00004 -0.00025 -0.00003 -0.00028 2.98638 R4 2.98895 0.00001 -0.00001 -0.00000 -0.00001 2.98894 R5 2.64262 -0.00001 -0.00023 0.00012 -0.00011 2.64251 R6 2.63855 0.00005 0.00002 0.00005 0.00007 2.63863 R7 2.63445 0.00002 0.00014 -0.00009 0.00005 2.63450 R8 2.04771 0.00000 0.00001 0.00000 0.00001 2.04772 R9 2.62928 -0.00002 -0.00010 0.00005 -0.00005 2.62923 R10 2.05218 -0.00000 -0.00001 0.00001 -0.00000 2.05218 R11 2.63344 0.00002 0.00006 -0.00003 0.00004 2.63348 R12 2.05094 -0.00000 0.00001 -0.00001 -0.00000 2.05094 R13 2.62839 -0.00004 -0.00002 -0.00002 -0.00004 2.62835 R14 2.05267 0.00000 -0.00001 0.00002 0.00000 2.05267 R15 2.04817 -0.00000 -0.00004 0.00004 0.00000 2.04817 R16 2.63645 -0.00001 0.00007 -0.00003 0.00004 2.63649 R17 2.64309 -0.00001 -0.00007 0.00005 -0.00002 2.64307 R18 2.63107 -0.00000 -0.00006 -0.00000 -0.00006 2.63101 R19 2.04978 0.00000 -0.00005 0.00003 -0.00002 2.04976 R20 2.63181 -0.00001 0.00007 -0.00005 0.00002 2.63184 R21 2.05291 0.00000 -0.00001 0.00000 -0.00000 2.05291 R22 2.63166 0.00002 -0.00007 0.00006 -0.00001 2.63165 R23 2.05099 -0.00000 0.00000 -0.00001 -0.00001 2.05098 R24 2.63302 -0.00002 0.00008 -0.00007 0.00001 2.63303 R25 2.05228 -0.00000 -0.00000 -0.00001 -0.00001 2.05227 R26 2.04813 0.00004 0.00007 0.00001 0.00007 2.04820 R27 2.86948 0.00001 -0.00005 0.00004 -0.00001 2.86947 R28 2.06319 0.00000 -0.00004 0.00003 -0.00001 2.06317 R29 2.06970 0.00000 -0.00001 0.00000 -0.00001 2.06969 R30 2.83541 -0.00001 -0.00006 -0.00005 -0.00011 2.83529 R31 2.07388 -0.00001 0.00002 -0.00001 0.00001 2.07389 R32 2.08612 0.00002 0.00016 -0.00003 0.00013 2.08625 R33 2.88373 0.00002 -0.00002 0.00009 0.00006 2.88379 R34 2.30015 0.00002 -0.00000 0.00002 0.00001 2.30016 R35 2.05936 0.00000 0.00002 0.00001 0.00003 2.05939 R36 2.06876 0.00001 0.00008 0.00001 0.00010 2.06886 R37 2.06520 -0.00001 -0.00010 -0.00002 -0.00012 2.06508 A1 1.94988 0.00000 0.00033 -0.00011 0.00022 1.95010 A2 1.94690 0.00004 0.00024 -0.00026 -0.00002 1.94689 A3 1.92979 -0.00002 0.00000 0.00005 0.00005 1.92984 A4 1.85733 -0.00007 -0.00065 0.00004 -0.00062 1.85672 A5 1.88733 0.00008 -0.00026 0.00026 0.00001 1.88734 A6 1.88960 -0.00002 0.00029 0.00004 0.00033 1.88993 A7 2.18874 -0.00003 0.00008 -0.00019 -0.00012 2.18862 A8 2.04112 0.00004 -0.00018 0.00027 0.00009 2.04121 A9 2.05303 -0.00001 0.00011 -0.00007 0.00004 2.05307 A10 2.11772 -0.00000 -0.00005 0.00004 -0.00002 2.11770 A11 2.09827 0.00000 0.00012 -0.00004 0.00008 2.09836 A12 2.06708 -0.00000 -0.00006 -0.00000 -0.00007 2.06702 A13 2.09917 0.00000 -0.00001 0.00001 0.00000 2.09917 A14 2.08973 -0.00001 -0.00007 -0.00001 -0.00008 2.08965 A15 2.09428 0.00001 0.00008 -0.00000 0.00008 2.09435 A16 2.07675 0.00000 0.00004 -0.00003 0.00000 2.07676 A17 2.10139 0.00001 0.00002 0.00002 0.00004 2.10144 A18 2.10498 -0.00001 -0.00006 0.00002 -0.00004 2.10494 A19 2.10105 0.00001 -0.00005 0.00006 0.00001 2.10106 A20 2.09093 -0.00001 -0.00001 -0.00003 -0.00004 2.09089 A21 2.09115 0.00000 0.00005 -0.00002 0.00003 2.09118 A22 2.11845 -0.00000 -0.00004 -0.00000 -0.00004 2.11841 A23 2.02666 -0.00002 0.00021 -0.00037 -0.00016 2.02650 A24 2.13780 0.00002 -0.00018 0.00038 0.00020 2.13799 A25 2.04041 0.00005 0.00022 -0.00016 0.00006 2.04046 A26 2.18924 -0.00006 -0.00021 0.00018 -0.00003 2.18921 A27 2.05341 0.00002 -0.00001 -0.00001 -0.00002 2.05339 A28 2.11860 -0.00001 -0.00001 0.00003 0.00002 2.11862 A29 2.01980 0.00001 0.00017 -0.00005 0.00011 2.01991 A30 2.14475 -0.00000 -0.00016 0.00002 -0.00013 2.14461 A31 2.10046 -0.00000 0.00002 -0.00002 -0.00000 2.10045 A32 2.09201 -0.00000 0.00001 -0.00005 -0.00004 2.09197 A33 2.09072 0.00001 -0.00003 0.00007 0.00004 2.09076 A34 2.07716 0.00000 -0.00001 0.00000 -0.00001 2.07716 A35 2.10508 -0.00001 -0.00001 -0.00002 -0.00003 2.10505 A36 2.10094 0.00000 0.00002 0.00002 0.00004 2.10098 A37 2.09861 -0.00000 -0.00001 0.00001 0.00000 2.09861 A38 2.09393 0.00001 0.00003 0.00004 0.00007 2.09400 A39 2.09064 -0.00001 -0.00002 -0.00005 -0.00007 2.09057 A40 2.11810 -0.00001 0.00002 -0.00001 0.00001 2.11811 A41 2.09688 -0.00001 0.00000 0.00000 0.00001 2.09689 A42 2.06819 0.00002 -0.00002 0.00001 -0.00001 2.06818 A43 1.90328 0.00002 -0.00011 0.00015 0.00004 1.90332 A44 1.86963 -0.00000 0.00013 -0.00012 0.00000 1.86964 A45 1.98091 -0.00002 -0.00031 0.00019 -0.00012 1.98079 A46 1.90373 -0.00001 0.00012 -0.00013 -0.00001 1.90372 A47 1.93121 0.00000 0.00018 0.00002 0.00020 1.93141 A48 1.87267 0.00000 0.00001 -0.00012 -0.00011 1.87255 A49 2.04970 0.00002 0.00017 0.00002 0.00019 2.04988 A50 1.95060 0.00002 0.00012 0.00010 0.00023 1.95083 A51 1.84241 -0.00002 -0.00021 -0.00005 -0.00025 1.84216 A52 1.89083 -0.00003 -0.00012 -0.00013 -0.00025 1.89058 A53 1.89237 0.00001 -0.00007 0.00002 -0.00005 1.89233 A54 1.82314 0.00001 0.00009 0.00004 0.00013 1.82327 A55 2.01622 -0.00001 0.00000 -0.00004 -0.00004 2.01618 A56 2.17578 0.00001 0.00008 0.00005 0.00013 2.17591 A57 2.09115 -0.00000 -0.00008 -0.00001 -0.00009 2.09106 A58 1.92022 0.00000 -0.00002 0.00000 -0.00001 1.92021 A59 1.90640 -0.00001 -0.00073 0.00004 -0.00070 1.90570 A60 1.93801 0.00002 0.00077 0.00001 0.00078 1.93879 A61 1.90387 -0.00001 -0.00058 -0.00006 -0.00064 1.90323 A62 1.92577 -0.00000 0.00029 -0.00001 0.00028 1.92605 A63 1.86853 0.00000 0.00023 0.00002 0.00025 1.86878 D1 -2.80707 -0.00002 -0.00397 -0.00037 -0.00434 -2.81141 D2 0.30736 -0.00001 -0.00362 0.00012 -0.00351 0.30385 D3 1.34725 -0.00002 -0.00404 -0.00002 -0.00405 1.34320 D4 -1.82151 -0.00001 -0.00369 0.00047 -0.00322 -1.82472 D5 -0.67952 0.00001 -0.00392 -0.00021 -0.00413 -0.68365 D6 2.43490 0.00002 -0.00357 0.00028 -0.00329 2.43161 D7 -0.09847 0.00000 -0.00406 0.00014 -0.00393 -0.10239 D8 3.02583 0.00001 -0.00385 0.00017 -0.00368 3.02215 D9 2.03228 -0.00002 -0.00394 -0.00013 -0.00406 2.02822 D10 -1.12661 -0.00002 -0.00372 -0.00010 -0.00381 -1.13042 D11 -2.22565 0.00001 -0.00442 0.00021 -0.00420 -2.22985 D12 0.89865 0.00002 -0.00420 0.00025 -0.00396 0.89469 D13 -0.84402 0.00001 -0.00013 0.00025 0.00011 -0.84391 D14 1.21399 0.00001 0.00002 0.00010 0.00012 1.21411 D15 -3.00553 0.00001 -0.00007 -0.00002 -0.00009 -3.00562 D16 -2.98388 -0.00003 -0.00039 0.00018 -0.00020 -2.98408 D17 -0.92587 -0.00003 -0.00024 0.00004 -0.00020 -0.92607 D18 1.13780 -0.00004 -0.00032 -0.00008 -0.00040 1.13739 D19 1.29363 0.00003 0.00036 -0.00001 0.00034 1.29398 D20 -2.93154 0.00003 0.00051 -0.00016 0.00035 -2.93119 D21 -0.86787 0.00003 0.00042 -0.00028 0.00014 -0.86773 D22 3.12521 0.00001 0.00013 0.00060 0.00073 3.12594 D23 -0.00014 0.00001 -0.00036 0.00090 0.00054 0.00039 D24 0.01095 -0.00000 -0.00021 0.00010 -0.00011 0.01084 D25 -3.11440 0.00000 -0.00070 0.00040 -0.00030 -3.11471 D26 -3.13821 -0.00001 -0.00013 -0.00047 -0.00061 -3.13881 D27 -0.02123 -0.00002 -0.00021 -0.00057 -0.00077 -0.02200 D28 -0.02161 -0.00000 0.00018 -0.00002 0.00016 -0.02145 D29 3.09537 -0.00001 0.00011 -0.00012 -0.00001 3.09536 D30 0.00511 0.00000 0.00004 -0.00001 0.00003 0.00514 D31 -3.13058 -0.00000 -0.00013 -0.00001 -0.00014 -3.13072 D32 3.13075 0.00000 0.00052 -0.00031 0.00022 3.13097 D33 -0.00494 -0.00000 0.00035 -0.00030 0.00005 -0.00489 D34 -0.01085 -0.00000 0.00016 -0.00015 0.00001 -0.01084 D35 -3.14140 -0.00001 0.00022 -0.00042 -0.00020 3.14158 D36 3.12483 0.00000 0.00034 -0.00016 0.00018 3.12500 D37 -0.00573 -0.00000 0.00040 -0.00043 -0.00003 -0.00576 D38 0.00036 0.00000 -0.00019 0.00023 0.00004 0.00040 D39 -3.12985 0.00000 -0.00003 0.00002 -0.00001 -3.12986 D40 3.13089 0.00000 -0.00025 0.00050 0.00025 3.13114 D41 0.00068 0.00001 -0.00009 0.00029 0.00020 0.00088 D42 0.01629 0.00000 0.00002 -0.00015 -0.00013 0.01617 D43 -3.09910 0.00001 0.00009 -0.00003 0.00005 -3.09904 D44 -3.13668 -0.00000 -0.00015 0.00007 -0.00008 -3.13676 D45 0.03112 0.00001 -0.00008 0.00018 0.00010 0.03122 D46 3.13050 -0.00000 0.00050 -0.00013 0.00037 3.13087 D47 -0.00176 -0.00001 0.00066 -0.00025 0.00040 -0.00136 D48 0.00482 -0.00000 0.00030 -0.00016 0.00014 0.00496 D49 -3.12745 -0.00001 0.00046 -0.00028 0.00017 -3.12727 D50 -3.12235 -0.00000 -0.00047 0.00016 -0.00031 -3.12267 D51 0.02371 0.00000 -0.00079 0.00024 -0.00055 0.02316 D52 0.00183 0.00000 -0.00025 0.00019 -0.00007 0.00176 D53 -3.13530 0.00001 -0.00057 0.00027 -0.00030 -3.13560 D54 -0.00765 0.00000 -0.00009 -0.00003 -0.00012 -0.00777 D55 3.13763 0.00000 -0.00029 0.00025 -0.00005 3.13758 D56 3.12394 0.00001 -0.00026 0.00010 -0.00016 3.12378 D57 -0.01397 0.00001 -0.00046 0.00038 -0.00008 -0.01406 D58 0.00366 0.00000 -0.00018 0.00020 0.00002 0.00368 D59 -3.13678 -0.00000 -0.00011 0.00012 0.00001 -3.13678 D60 3.14157 0.00000 0.00002 -0.00008 -0.00005 3.14152 D61 0.00113 -0.00000 0.00009 -0.00016 -0.00006 0.00106 D62 0.00288 -0.00000 0.00023 -0.00018 0.00005 0.00293 D63 -3.14106 -0.00000 0.00030 -0.00018 0.00013 -3.14093 D64 -3.13986 0.00000 0.00016 -0.00010 0.00006 -3.13979 D65 -0.00061 0.00000 0.00023 -0.00009 0.00014 -0.00047 D66 -0.00570 0.00000 -0.00001 -0.00002 -0.00003 -0.00573 D67 3.13150 -0.00000 0.00030 -0.00010 0.00020 3.13170 D68 3.13824 0.00000 -0.00009 -0.00002 -0.00011 3.13813 D69 -0.00775 -0.00000 0.00023 -0.00010 0.00012 -0.00763 D70 2.87118 0.00001 -0.00100 -0.00007 -0.00108 2.87010 D71 -1.21147 -0.00000 -0.00092 -0.00014 -0.00106 -1.21253 D72 0.76022 0.00000 -0.00086 -0.00008 -0.00094 0.75928 D73 0.83477 -0.00000 -0.00116 0.00007 -0.00109 0.83367 D74 3.03530 -0.00001 -0.00107 -0.00000 -0.00108 3.03423 D75 -1.27620 -0.00000 -0.00102 0.00006 -0.00096 -1.27715 D76 -1.22137 0.00000 -0.00135 0.00028 -0.00106 -1.22243 D77 0.97917 -0.00001 -0.00126 0.00021 -0.00105 0.97813 D78 2.95086 -0.00000 -0.00121 0.00028 -0.00093 2.94993 D79 2.96494 0.00002 -0.00030 0.00044 0.00014 2.96508 D80 -0.18605 0.00001 0.00035 0.00013 0.00048 -0.18556 D81 0.73535 0.00000 -0.00050 0.00040 -0.00010 0.73525 D82 -2.41563 -0.00000 0.00015 0.00009 0.00024 -2.41539 D83 -1.23353 0.00000 -0.00051 0.00041 -0.00010 -1.23363 D84 1.89868 -0.00001 0.00014 0.00010 0.00024 1.89892 D85 2.91126 -0.00000 -0.00769 -0.00034 -0.00804 2.90322 D86 -1.28257 -0.00002 -0.00887 -0.00039 -0.00926 -1.29183 D87 0.77418 -0.00001 -0.00857 -0.00034 -0.00891 0.76527 D88 -0.22143 0.00001 -0.00831 -0.00006 -0.00837 -0.22980 D89 1.86792 -0.00001 -0.00948 -0.00011 -0.00958 1.85834 D90 -2.35852 -0.00001 -0.00919 -0.00005 -0.00924 -2.36775 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021127 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-2.490776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099583 -0.086661 -0.044990 2 8 0 -0.238634 -0.205423 1.280043 3 6 0 1.410172 -0.055766 -0.470173 4 6 0 1.898558 0.422850 -1.689932 5 6 0 3.263668 0.427196 -1.972803 6 6 0 4.175038 -0.055495 -1.038886 7 6 0 3.702553 -0.528964 0.183669 8 6 0 2.340080 -0.518379 0.463055 9 1 0 1.938595 -0.842044 1.416348 10 1 0 4.403384 -0.898628 0.926684 11 1 0 5.238223 -0.053111 -1.256899 12 1 0 3.615171 0.814362 -2.924576 13 1 0 1.216107 0.815010 -2.434700 14 6 0 -0.752872 -1.306189 -0.808786 15 6 0 -1.243867 -2.351595 -0.026132 16 6 0 -1.849101 -3.465710 -0.601331 17 6 0 -1.986569 -3.556365 -1.984270 18 6 0 -1.506154 -2.519498 -2.780175 19 6 0 -0.894776 -1.411987 -2.196195 20 1 0 -0.522809 -0.625729 -2.842875 21 1 0 -1.605672 -2.573660 -3.860263 22 1 0 -2.461668 -4.420846 -2.436928 23 1 0 -2.219393 -4.267246 0.031585 24 1 0 -1.129966 -2.231075 1.045805 25 6 0 -0.783032 1.244103 -0.558474 26 6 0 -2.179562 1.342860 0.029461 27 6 0 -2.863594 2.676765 -0.033126 28 6 0 -4.341883 2.675931 0.345623 29 1 0 -4.686720 3.697335 0.505139 30 1 0 -4.921302 2.226028 -0.467048 31 1 0 -4.518584 2.071271 1.238576 32 8 0 -2.320387 3.719340 -0.348600 33 1 0 -2.854377 0.588832 -0.395362 34 1 0 -2.075380 1.053614 1.089784 35 1 0 -0.181166 2.077300 -0.190323 36 1 0 -0.816799 1.324373 -1.650239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337593 0.000000 3 C 1.568788 2.409194 0.000000 4 C 2.637803 3.712556 1.398358 0.000000 5 C 3.910495 4.821550 2.434461 1.394117 0.000000 6 C 4.388757 4.988027 2.822750 2.415582 1.391326 7 C 3.834600 4.103617 2.430316 2.769608 2.399424 8 C 2.529120 2.723082 1.396300 2.390859 2.771378 9 H 2.619214 2.272486 2.111025 3.354182 3.853977 10 H 4.677623 4.706775 3.408951 3.855793 3.385821 11 H 5.473758 6.037817 3.908058 3.401090 2.154548 12 H 4.785735 5.794014 3.412219 2.150439 1.085966 13 H 2.873110 4.117873 2.157609 1.083609 2.134539 14 C 1.580323 2.416472 2.521305 3.285739 4.526827 15 C 2.537649 2.706037 3.537220 4.510056 5.641727 16 C 3.845556 4.094220 4.718875 5.509165 6.570850 17 C 4.400041 4.993979 5.107301 5.569111 6.590439 18 C 3.921527 4.842202 4.462179 4.630130 5.664456 19 C 2.648868 3.737720 3.182966 3.380184 4.552489 20 H 2.880603 4.154019 3.113035 2.879551 4.025306 21 H 4.796850 5.822378 5.189201 5.095982 6.023132 22 H 5.485068 6.043802 6.157369 6.559799 7.516542 23 H 4.687936 4.688331 5.582299 6.474422 7.491283 24 H 2.617257 2.225445 3.671848 4.868217 5.956713 25 C 1.581677 2.403673 2.551000 3.024166 4.363880 26 C 2.524953 2.779989 3.884840 4.520376 5.871649 27 C 3.908507 4.113616 5.091446 5.522973 6.809277 28 C 5.077558 5.100195 6.419799 6.939954 8.262948 29 H 5.971858 5.968037 7.225586 7.675055 8.946657 30 H 5.364293 5.558027 6.730094 7.159426 8.514507 31 H 5.082498 4.847992 6.526428 7.243836 8.577843 32 O 4.416989 4.731801 5.308792 5.519557 6.682658 33 H 2.857960 3.206233 4.313639 4.928879 6.320200 34 H 2.547884 2.234952 3.976590 4.890488 6.186863 35 H 2.170370 2.715899 2.675938 3.051440 4.215088 36 H 2.254383 3.355758 2.873454 2.861378 4.190368 6 7 8 9 10 6 C 0.000000 7 C 1.393576 0.000000 8 C 2.416022 1.390863 0.000000 9 H 3.412992 2.174642 1.083844 0.000000 10 H 2.150925 1.086226 2.148666 2.513595 0.000000 11 H 1.085309 2.158692 3.402051 4.319284 2.485938 12 H 2.150798 3.387233 3.857214 4.939455 4.288102 13 H 3.385462 3.852860 3.382045 4.254220 4.939048 14 C 5.089350 4.630319 3.435779 3.522875 5.455726 15 C 5.971790 5.275705 4.055202 3.806252 5.908503 16 C 6.936229 6.329420 5.231531 5.030039 6.929524 17 C 7.149493 6.799354 5.825689 5.859919 7.507910 18 C 6.432678 6.314841 5.414475 5.682513 7.161750 19 C 5.374240 5.251563 4.281874 4.626369 6.171419 20 H 5.064516 5.198367 4.374567 4.924052 6.208980 21 H 6.907817 6.979356 6.203565 6.588091 7.863164 22 H 8.065772 7.746734 6.833443 6.856958 8.417176 23 H 7.731333 7.004807 5.918527 5.562233 7.483980 24 H 6.100997 5.195547 3.913330 3.388625 5.692765 25 C 5.148030 4.880063 3.728765 3.957169 5.804817 26 C 6.593763 6.174689 4.907074 4.863793 7.011737 27 C 7.617030 7.310129 6.126448 6.127317 8.155590 28 C 9.050718 8.660861 7.407161 7.277843 9.465452 29 H 9.746718 9.399194 8.194506 8.082763 10.194634 30 H 9.395518 9.076579 7.818218 7.747157 9.932559 31 H 9.235206 8.686837 7.372177 7.086196 9.408458 32 O 7.544297 7.389668 6.351141 6.485383 8.255972 33 H 7.088156 6.676681 5.380072 5.319988 7.525652 34 H 6.695453 6.058887 4.728661 4.451085 6.768474 35 H 4.923961 4.692095 3.677110 3.949348 5.578705 36 H 5.215000 5.217530 4.222278 4.657201 6.231579 11 12 13 14 15 11 H 0.000000 12 H 2.483537 0.000000 13 H 4.279984 2.448568 0.000000 14 C 6.137119 5.296518 3.319633 0.000000 15 C 6.986794 6.483402 4.677612 1.395168 0.000000 16 C 7.893399 7.319477 5.575061 2.430696 1.392270 17 C 8.062225 7.167071 5.437733 2.822598 2.416067 18 C 7.340984 6.112564 4.318449 2.434322 2.771595 19 C 6.351574 5.082006 3.077698 1.398654 2.390376 20 H 6.002724 4.382170 2.294813 2.157191 3.381209 21 H 7.744001 6.293759 4.634409 3.412515 3.857561 22 H 8.930727 8.035743 6.398455 3.907929 3.402466 23 H 8.662283 8.282739 6.611698 3.409510 2.150512 24 H 7.113354 6.896009 5.186194 2.106448 1.084688 25 C 6.198877 5.012714 2.775050 2.562725 3.663987 26 C 7.656826 6.525686 4.228627 3.123390 3.811510 27 C 8.636509 7.335082 5.087008 4.573918 5.282800 28 C 10.089310 8.801951 6.487254 5.483697 5.917087 29 H 10.755236 9.433762 7.196792 6.498986 6.980332 30 H 10.441948 8.994644 6.597758 5.474409 5.888342 31 H 10.292506 9.223320 6.925159 5.457061 5.646681 32 O 8.496409 7.092629 5.029287 5.284394 6.174069 33 H 8.163608 6.950024 4.558387 2.859781 3.372859 34 H 7.760190 6.968120 4.828333 3.304885 3.678604 35 H 5.919967 4.845960 2.929672 3.486739 4.557565 36 H 6.222175 4.639655 2.237752 2.762606 4.041392 16 17 18 19 20 16 C 0.000000 17 C 1.392708 0.000000 18 C 2.400061 1.392608 0.000000 19 C 2.769857 2.415633 1.393340 0.000000 20 H 3.853448 3.386506 2.134774 1.083861 0.000000 21 H 3.387573 2.151776 1.086014 2.150344 2.449919 22 H 2.157994 1.085332 2.155447 3.400932 4.280990 23 H 1.086351 2.150170 3.386640 3.856179 4.939794 24 H 2.180489 3.416360 3.855234 3.352132 4.250601 25 C 4.829149 5.150329 4.429848 3.122408 2.963525 26 C 4.861013 5.300449 4.823416 3.767413 3.856227 27 C 6.251565 6.589996 6.032419 5.027227 4.927518 28 C 6.695553 7.058145 6.693613 5.920680 5.970997 29 H 7.783674 8.130445 7.717403 6.912396 6.872862 30 H 6.469338 6.659631 6.287592 5.695438 5.755329 31 H 6.416351 6.961905 6.804429 6.087916 6.316508 32 O 7.204924 7.464766 6.745267 5.637063 5.322811 33 H 4.182381 4.523314 4.143278 3.329611 3.591892 34 H 4.830669 5.541624 5.297898 4.274420 4.549338 35 H 5.803094 6.181901 5.439989 4.087528 3.802515 36 H 5.011063 5.030064 4.065380 2.791382 2.304715 21 22 23 24 25 21 H 0.000000 22 H 2.484091 0.000000 23 H 4.288516 2.485125 0.000000 24 H 4.940968 4.324113 2.522198 0.000000 25 C 5.114085 6.199843 5.725930 3.843298 0.000000 26 C 5.549633 6.275585 5.610247 3.861039 1.518459 27 C 6.617878 7.504392 6.974129 5.315680 2.580165 28 C 7.261854 7.851244 7.267137 5.906384 3.941185 29 H 8.238627 8.916921 8.351437 6.934614 4.731638 30 H 6.748653 7.356029 7.050642 6.043900 4.254153 31 H 7.487229 7.738722 6.849810 5.479970 4.227049 32 O 7.241853 8.404980 7.996267 6.226468 2.921353 33 H 4.854499 5.423936 4.915992 3.605888 2.178636 34 H 6.154730 6.523544 5.426976 3.418322 2.103141 35 H 6.093366 7.243882 6.667599 4.581521 1.091785 36 H 4.549856 6.027605 6.005165 4.473024 1.095233 26 27 28 29 30 26 C 0.000000 27 C 1.500373 0.000000 28 C 2.559817 1.526037 0.000000 29 H 3.472126 2.157563 1.089782 0.000000 30 H 2.922951 2.150724 1.094794 1.779022 0.000000 31 H 2.731953 2.173210 1.092795 1.791727 1.759342 32 O 2.410481 1.217193 2.378465 2.515728 3.001461 33 H 1.097455 2.119143 2.667905 3.719029 2.637751 34 H 1.103994 2.125283 2.884912 3.761671 3.449283 35 H 2.140396 2.753087 4.237589 4.838201 4.750535 36 H 2.163067 2.938263 4.270409 5.025225 4.365761 31 32 33 34 35 31 H 0.000000 32 O 3.172906 0.000000 33 H 2.763506 3.176069 0.000000 34 H 2.650851 3.038926 1.740263 0.000000 35 H 4.566725 2.701409 3.066534 2.504926 0.000000 36 H 4.754611 3.113022 2.503490 3.027386 1.761330 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116183 -0.238417 0.555133 2 8 0 0.124354 -0.370586 1.864265 3 6 0 -1.538540 -0.775706 0.168719 4 6 0 -1.948966 -1.126631 -1.121168 5 6 0 -3.231917 -1.613958 -1.366340 6 6 0 -4.139762 -1.756074 -0.321634 7 6 0 -3.741602 -1.416707 0.970013 8 6 0 -2.455775 -0.942942 1.208126 9 1 0 -2.097609 -0.705579 2.203160 10 1 0 -4.436168 -1.532845 1.797042 11 1 0 -5.139066 -2.135236 -0.510109 12 1 0 -3.519826 -1.888136 -2.376913 13 1 0 -1.262849 -1.037464 -1.955135 14 6 0 -0.075288 1.276640 0.107529 15 6 0 0.068517 2.229471 1.116453 16 6 0 0.128253 3.589793 0.825987 17 6 0 0.054074 4.031648 -0.492686 18 6 0 -0.084887 3.093577 -1.512525 19 6 0 -0.151727 1.734727 -1.211769 20 1 0 -0.269289 1.029873 -2.026703 21 1 0 -0.143648 3.420733 -2.546422 22 1 0 0.104685 5.090764 -0.724326 23 1 0 0.236792 4.310612 1.631466 24 1 0 0.138496 1.839353 2.126136 25 6 0 0.957395 -1.034808 -0.290380 26 6 0 2.345057 -0.694158 0.223497 27 6 0 3.474322 -1.592956 -0.186435 28 6 0 4.873785 -1.084706 0.148186 29 1 0 5.599357 -1.890459 0.038943 30 1 0 5.135415 -0.272838 -0.538104 31 1 0 4.911338 -0.674005 1.160172 32 8 0 3.337493 -2.667609 -0.741376 33 1 0 2.624217 0.340459 -0.013243 34 1 0 2.265878 -0.713395 1.324479 35 1 0 0.768564 -2.098101 -0.129926 36 1 0 0.888394 -0.850926 -1.367859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4144528 0.2897898 0.2053569 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0111385710 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.67D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000326 0.000105 -0.000842 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) = -808.760095368 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000069103 0.000034686 -0.000045775 2 8 0.000004898 0.000010833 0.000024065 3 6 -0.000075202 -0.000031048 0.000042277 4 6 0.000018945 0.000007437 -0.000021857 5 6 -0.000009306 -0.000001382 0.000001738 6 6 0.000006830 0.000006726 0.000000101 7 6 -0.000023167 0.000000330 0.000000141 8 6 0.000050377 0.000001990 0.000002017 9 1 -0.000015566 0.000001060 0.000001844 10 1 0.000001639 0.000000553 0.000001815 11 1 -0.000002257 -0.000008114 0.000001277 12 1 0.000000135 0.000000859 0.000000436 13 1 0.000007585 0.000009739 0.000008721 14 6 -0.000010428 -0.000016178 -0.000000594 15 6 0.000000630 0.000011725 -0.000002524 16 6 -0.000005113 -0.000010898 -0.000021364 17 6 -0.000000814 -0.000007760 0.000017010 18 6 0.000007639 0.000018955 0.000000920 19 6 -0.000016725 -0.000015059 -0.000019471 20 1 0.000000823 -0.000007925 0.000004335 21 1 0.000000831 -0.000000178 0.000000028 22 1 -0.000001058 0.000000998 -0.000001069 23 1 -0.000001909 0.000002336 0.000001464 24 1 0.000002591 0.000001851 0.000000109 25 6 -0.000013653 -0.000022882 0.000004075 26 6 0.000008115 0.000005524 0.000010690 27 6 0.000014461 -0.000008231 -0.000013400 28 6 -0.000003811 -0.000010843 0.000021059 29 1 -0.000000401 0.000001597 -0.000001549 30 1 -0.000000687 0.000009451 -0.000007218 31 1 -0.000002088 0.000000662 -0.000005474 32 8 -0.000004929 0.000001873 -0.000005586 33 1 -0.000006610 0.000004515 -0.000002947 34 1 -0.000000259 -0.000002712 0.000001199 35 1 -0.000000647 0.000006478 0.000002542 36 1 0.000000028 0.000003033 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075202 RMS 0.000015853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047654 RMS 0.000007862 Search for a local minimum. Step number 19 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 DE= -3.98D-07 DEPred=-2.49D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.59D-02 DXMaxT set to 2.16D-01 ITU= 0 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00187 0.00302 0.00504 0.00528 Eigenvalues --- 0.00644 0.01346 0.01448 0.01976 0.02151 Eigenvalues --- 0.02173 0.02191 0.02198 0.02207 0.02211 Eigenvalues --- 0.02226 0.02227 0.02238 0.02240 0.02242 Eigenvalues --- 0.02251 0.02255 0.02318 0.02492 0.02801 Eigenvalues --- 0.03632 0.03837 0.04977 0.05301 0.06491 Eigenvalues --- 0.06958 0.07326 0.07586 0.07713 0.09492 Eigenvalues --- 0.10231 0.11602 0.13291 0.14674 0.15473 Eigenvalues --- 0.15894 0.15980 0.15997 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16012 0.16019 0.16068 Eigenvalues --- 0.16099 0.18603 0.19563 0.20979 0.21977 Eigenvalues --- 0.21988 0.22007 0.22123 0.22580 0.23321 Eigenvalues --- 0.23534 0.24627 0.24991 0.25339 0.26256 Eigenvalues --- 0.27644 0.28602 0.29484 0.30487 0.30884 Eigenvalues --- 0.31360 0.33929 0.34342 0.34366 0.34405 Eigenvalues --- 0.34701 0.34870 0.35018 0.35542 0.35570 Eigenvalues --- 0.35581 0.35591 0.35608 0.35614 0.35664 Eigenvalues --- 0.35824 0.36095 0.36233 0.40062 0.42481 Eigenvalues --- 0.42725 0.42821 0.43096 0.44057 0.46676 Eigenvalues --- 0.46892 0.47181 0.47300 0.47486 0.47974 Eigenvalues --- 0.48350 1.00063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.68869319D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41703 0.46664 -1.53803 0.38075 0.38652 RFO-DIIS coefs: -0.16139 0.04423 0.00425 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00347777 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52768 0.00002 0.00017 0.00002 0.00019 2.52787 R2 2.96458 -0.00005 -0.00013 -0.00015 -0.00027 2.96431 R3 2.98638 0.00004 -0.00020 0.00015 -0.00006 2.98632 R4 2.98894 -0.00001 -0.00016 -0.00003 -0.00019 2.98874 R5 2.64251 0.00002 -0.00011 0.00007 -0.00005 2.64247 R6 2.63863 0.00001 0.00014 0.00001 0.00015 2.63878 R7 2.63450 -0.00001 0.00010 -0.00000 0.00010 2.63460 R8 2.04772 -0.00001 -0.00001 -0.00003 -0.00004 2.04769 R9 2.62923 0.00000 -0.00010 0.00000 -0.00010 2.62912 R10 2.05218 0.00000 -0.00000 0.00000 0.00000 2.05218 R11 2.63348 0.00000 0.00009 0.00001 0.00010 2.63358 R12 2.05094 -0.00000 -0.00000 -0.00001 -0.00001 2.05093 R13 2.62835 -0.00002 -0.00012 -0.00003 -0.00015 2.62820 R14 2.05267 0.00000 -0.00001 0.00001 -0.00000 2.05267 R15 2.04817 0.00001 0.00001 -0.00001 -0.00001 2.04816 R16 2.63649 -0.00001 0.00000 -0.00004 -0.00004 2.63645 R17 2.64307 0.00001 -0.00001 0.00003 0.00002 2.64309 R18 2.63101 0.00001 -0.00001 0.00003 0.00003 2.63103 R19 2.04976 0.00000 0.00001 0.00000 0.00001 2.04977 R20 2.63184 -0.00001 -0.00000 -0.00001 -0.00002 2.63182 R21 2.05291 -0.00000 -0.00000 0.00000 0.00000 2.05291 R22 2.63165 0.00001 0.00001 0.00002 0.00003 2.63168 R23 2.05098 0.00000 -0.00001 0.00001 -0.00000 2.05098 R24 2.63303 -0.00001 -0.00001 -0.00002 -0.00003 2.63300 R25 2.05227 -0.00000 -0.00001 0.00001 -0.00000 2.05227 R26 2.04820 -0.00001 0.00003 0.00001 0.00004 2.04824 R27 2.86947 -0.00000 -0.00005 -0.00000 -0.00005 2.86942 R28 2.06317 0.00001 0.00001 0.00001 0.00003 2.06320 R29 2.06969 -0.00000 0.00002 -0.00000 0.00002 2.06971 R30 2.83529 -0.00001 -0.00003 -0.00003 -0.00006 2.83523 R31 2.07389 0.00000 -0.00001 0.00003 0.00003 2.07392 R32 2.08625 0.00000 0.00004 -0.00000 0.00003 2.08628 R33 2.88379 0.00001 0.00002 0.00003 0.00005 2.88384 R34 2.30016 0.00000 0.00000 0.00000 0.00000 2.30016 R35 2.05939 0.00000 0.00001 0.00000 0.00002 2.05941 R36 2.06886 0.00000 0.00004 -0.00001 0.00004 2.06890 R37 2.06508 -0.00000 -0.00006 0.00000 -0.00006 2.06503 A1 1.95010 -0.00002 -0.00027 -0.00003 -0.00030 1.94980 A2 1.94689 0.00001 0.00011 0.00003 0.00014 1.94703 A3 1.92984 -0.00001 0.00002 -0.00008 -0.00006 1.92978 A4 1.85672 0.00001 -0.00027 0.00011 -0.00016 1.85655 A5 1.88734 0.00003 0.00037 0.00022 0.00059 1.88793 A6 1.88993 -0.00002 0.00005 -0.00024 -0.00019 1.88974 A7 2.18862 0.00001 -0.00001 0.00007 0.00006 2.18868 A8 2.04121 -0.00000 0.00002 -0.00002 0.00000 2.04121 A9 2.05307 -0.00001 -0.00001 -0.00005 -0.00006 2.05301 A10 2.11770 0.00000 -0.00002 0.00002 0.00000 2.11770 A11 2.09836 0.00000 0.00000 -0.00002 -0.00002 2.09834 A12 2.06702 -0.00000 0.00001 -0.00000 0.00001 2.06703 A13 2.09917 0.00000 0.00003 -0.00000 0.00003 2.09920 A14 2.08965 -0.00000 -0.00005 0.00001 -0.00004 2.08961 A15 2.09435 0.00000 0.00002 -0.00001 0.00001 2.09437 A16 2.07676 -0.00000 -0.00002 -0.00000 -0.00002 2.07674 A17 2.10144 0.00000 0.00003 0.00002 0.00005 2.10149 A18 2.10494 -0.00000 -0.00002 -0.00002 -0.00003 2.10491 A19 2.10106 0.00000 -0.00000 0.00001 0.00000 2.10106 A20 2.09089 -0.00000 -0.00001 -0.00001 -0.00001 2.09087 A21 2.09118 -0.00000 0.00001 0.00000 0.00001 2.09119 A22 2.11841 0.00001 0.00001 0.00003 0.00005 2.11846 A23 2.02650 -0.00002 0.00022 -0.00003 0.00020 2.02670 A24 2.13799 0.00001 -0.00024 -0.00001 -0.00025 2.13774 A25 2.04046 -0.00001 0.00017 -0.00004 0.00013 2.04059 A26 2.18921 0.00002 -0.00018 0.00002 -0.00016 2.18905 A27 2.05339 -0.00001 0.00001 0.00002 0.00003 2.05342 A28 2.11862 0.00000 -0.00001 -0.00001 -0.00002 2.11860 A29 2.01991 -0.00001 0.00009 -0.00008 0.00001 2.01992 A30 2.14461 0.00000 -0.00008 0.00009 0.00001 2.14462 A31 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A32 2.09197 -0.00000 -0.00002 0.00000 -0.00002 2.09195 A33 2.09076 0.00000 0.00002 -0.00000 0.00002 2.09078 A34 2.07716 -0.00000 0.00000 0.00001 0.00001 2.07717 A35 2.10505 0.00000 -0.00002 0.00001 -0.00001 2.10504 A36 2.10098 0.00000 0.00002 -0.00002 -0.00000 2.10098 A37 2.09861 0.00000 -0.00000 -0.00001 -0.00001 2.09860 A38 2.09400 -0.00000 0.00003 -0.00003 0.00000 2.09400 A39 2.09057 -0.00000 -0.00003 0.00004 0.00001 2.09058 A40 2.11811 0.00001 -0.00001 -0.00000 -0.00001 2.11810 A41 2.09689 -0.00000 -0.00007 -0.00003 -0.00010 2.09679 A42 2.06818 -0.00000 0.00008 0.00003 0.00011 2.06829 A43 1.90332 -0.00001 0.00012 -0.00019 -0.00007 1.90324 A44 1.86964 0.00000 -0.00000 0.00010 0.00010 1.86974 A45 1.98079 0.00000 -0.00007 0.00009 0.00003 1.98082 A46 1.90372 -0.00000 -0.00012 -0.00000 -0.00012 1.90360 A47 1.93141 0.00000 0.00006 -0.00003 0.00003 1.93144 A48 1.87255 -0.00000 -0.00000 0.00003 0.00003 1.87258 A49 2.04988 0.00000 0.00001 0.00001 0.00002 2.04990 A50 1.95083 0.00001 0.00010 0.00002 0.00012 1.95095 A51 1.84216 -0.00000 -0.00003 -0.00000 -0.00003 1.84213 A52 1.89058 -0.00001 -0.00015 -0.00001 -0.00016 1.89042 A53 1.89233 0.00000 0.00004 0.00001 0.00004 1.89237 A54 1.82327 0.00000 0.00004 -0.00003 0.00001 1.82328 A55 2.01618 -0.00000 -0.00002 0.00001 -0.00000 2.01618 A56 2.17591 0.00001 0.00006 0.00002 0.00007 2.17598 A57 2.09106 -0.00000 -0.00004 -0.00003 -0.00007 2.09099 A58 1.92021 -0.00000 -0.00001 -0.00002 -0.00003 1.92017 A59 1.90570 -0.00000 -0.00032 0.00003 -0.00029 1.90541 A60 1.93879 0.00001 0.00037 -0.00003 0.00035 1.93913 A61 1.90323 -0.00000 -0.00031 0.00000 -0.00031 1.90293 A62 1.92605 0.00000 0.00013 -0.00001 0.00012 1.92617 A63 1.86878 0.00000 0.00013 0.00003 0.00016 1.86894 D1 -2.81141 0.00001 0.00548 0.00003 0.00551 -2.80590 D2 0.30385 0.00001 0.00542 0.00001 0.00542 0.30928 D3 1.34320 0.00000 0.00568 -0.00006 0.00562 1.34882 D4 -1.82472 -0.00000 0.00562 -0.00008 0.00554 -1.81919 D5 -0.68365 0.00001 0.00558 0.00006 0.00563 -0.67801 D6 2.43161 0.00000 0.00551 0.00004 0.00555 2.43716 D7 -0.10239 0.00000 0.00025 0.00010 0.00035 -0.10205 D8 3.02215 -0.00000 0.00049 -0.00013 0.00037 3.02252 D9 2.02822 -0.00001 -0.00020 0.00015 -0.00005 2.02817 D10 -1.13042 -0.00001 0.00005 -0.00008 -0.00003 -1.13045 D11 -2.22985 0.00002 0.00012 0.00034 0.00046 -2.22939 D12 0.89469 0.00001 0.00037 0.00011 0.00048 0.89517 D13 -0.84391 0.00000 0.00022 0.00007 0.00030 -0.84361 D14 1.21411 -0.00000 0.00015 0.00002 0.00017 1.21428 D15 -3.00562 -0.00000 0.00010 0.00019 0.00029 -3.00533 D16 -2.98408 0.00001 0.00030 0.00002 0.00033 -2.98376 D17 -0.92607 0.00001 0.00023 -0.00003 0.00020 -0.92587 D18 1.13739 0.00001 0.00018 0.00014 0.00032 1.13771 D19 1.29398 -0.00001 0.00041 -0.00009 0.00031 1.29429 D20 -2.93119 -0.00001 0.00033 -0.00014 0.00019 -2.93101 D21 -0.86773 -0.00001 0.00029 0.00002 0.00031 -0.86743 D22 3.12594 -0.00000 -0.00013 0.00005 -0.00008 3.12586 D23 0.00039 0.00000 -0.00008 0.00006 -0.00002 0.00038 D24 0.01084 0.00000 -0.00006 0.00007 0.00001 0.01085 D25 -3.11471 0.00001 -0.00001 0.00008 0.00007 -3.11464 D26 -3.13881 -0.00000 0.00003 -0.00001 0.00002 -3.13879 D27 -0.02200 0.00000 -0.00012 0.00002 -0.00010 -0.02210 D28 -0.02145 -0.00000 -0.00003 -0.00002 -0.00006 -0.02150 D29 3.09536 -0.00000 -0.00018 0.00001 -0.00017 3.09519 D30 0.00514 -0.00000 0.00011 -0.00006 0.00005 0.00519 D31 -3.13072 -0.00000 0.00008 -0.00004 0.00004 -3.13068 D32 3.13097 -0.00001 0.00006 -0.00007 -0.00001 3.13096 D33 -0.00489 -0.00000 0.00003 -0.00005 -0.00002 -0.00491 D34 -0.01084 -0.00000 -0.00006 0.00000 -0.00006 -0.01090 D35 3.14158 -0.00000 -0.00012 -0.00007 -0.00019 3.14139 D36 3.12500 -0.00000 -0.00003 -0.00002 -0.00005 3.12495 D37 -0.00576 -0.00000 -0.00008 -0.00009 -0.00018 -0.00594 D38 0.00040 0.00000 -0.00003 0.00004 0.00001 0.00041 D39 -3.12986 0.00000 -0.00002 0.00001 -0.00000 -3.12986 D40 3.13114 0.00000 0.00002 0.00012 0.00014 3.13128 D41 0.00088 0.00000 0.00004 0.00009 0.00013 0.00100 D42 0.01617 0.00000 0.00008 -0.00003 0.00005 0.01622 D43 -3.09904 -0.00000 0.00023 -0.00006 0.00017 -3.09887 D44 -3.13676 0.00000 0.00007 -0.00000 0.00006 -3.13669 D45 0.03122 -0.00000 0.00021 -0.00003 0.00018 0.03140 D46 3.13087 -0.00000 0.00022 -0.00024 -0.00002 3.13084 D47 -0.00136 -0.00000 0.00016 -0.00026 -0.00010 -0.00146 D48 0.00496 0.00000 -0.00001 -0.00003 -0.00004 0.00492 D49 -3.12727 -0.00000 -0.00007 -0.00005 -0.00012 -3.12739 D50 -3.12267 0.00000 -0.00024 0.00021 -0.00002 -3.12269 D51 0.02316 0.00000 -0.00017 0.00021 0.00004 0.02320 D52 0.00176 -0.00000 0.00001 -0.00001 -0.00000 0.00176 D53 -3.13560 0.00000 0.00008 -0.00001 0.00006 -3.13553 D54 -0.00777 0.00000 -0.00001 0.00006 0.00005 -0.00771 D55 3.13758 0.00000 0.00001 0.00004 0.00006 3.13764 D56 3.12378 0.00000 0.00005 0.00009 0.00014 3.12392 D57 -0.01406 0.00000 0.00008 0.00007 0.00014 -0.01392 D58 0.00368 -0.00000 0.00003 -0.00005 -0.00003 0.00366 D59 -3.13678 0.00000 -0.00006 0.00002 -0.00004 -3.13681 D60 3.14152 -0.00000 0.00000 -0.00003 -0.00003 3.14150 D61 0.00106 -0.00000 -0.00008 0.00004 -0.00004 0.00103 D62 0.00293 -0.00000 -0.00002 0.00001 -0.00001 0.00292 D63 -3.14093 -0.00000 -0.00006 0.00002 -0.00003 -3.14096 D64 -3.13979 -0.00000 0.00006 -0.00006 -0.00000 -3.13979 D65 -0.00047 -0.00000 0.00003 -0.00005 -0.00002 -0.00049 D66 -0.00573 0.00000 0.00000 0.00002 0.00003 -0.00570 D67 3.13170 -0.00000 -0.00006 0.00002 -0.00004 3.13166 D68 3.13813 0.00000 0.00003 0.00001 0.00004 3.13818 D69 -0.00763 -0.00000 -0.00003 0.00001 -0.00002 -0.00765 D70 2.87010 0.00000 -0.00048 0.00019 -0.00029 2.86981 D71 -1.21253 -0.00000 -0.00059 0.00021 -0.00038 -1.21291 D72 0.75928 -0.00000 -0.00051 0.00018 -0.00033 0.75894 D73 0.83367 0.00000 -0.00047 0.00018 -0.00030 0.83338 D74 3.03423 -0.00000 -0.00058 0.00019 -0.00039 3.03384 D75 -1.27715 -0.00000 -0.00051 0.00016 -0.00034 -1.27749 D76 -1.22243 0.00000 -0.00044 0.00015 -0.00028 -1.22271 D77 0.97813 -0.00000 -0.00055 0.00017 -0.00038 0.97775 D78 2.94993 0.00000 -0.00047 0.00014 -0.00033 2.94960 D79 2.96508 0.00000 0.00020 0.00032 0.00052 2.96559 D80 -0.18556 0.00000 0.00057 0.00017 0.00074 -0.18482 D81 0.73525 0.00000 0.00019 0.00029 0.00048 0.73573 D82 -2.41539 -0.00000 0.00055 0.00015 0.00070 -2.41469 D83 -1.23363 0.00000 0.00020 0.00033 0.00052 -1.23311 D84 1.89892 0.00000 0.00056 0.00018 0.00074 1.89966 D85 2.90322 -0.00000 -0.00365 -0.00017 -0.00382 2.89940 D86 -1.29183 -0.00001 -0.00423 -0.00016 -0.00440 -1.29622 D87 0.76527 -0.00000 -0.00406 -0.00012 -0.00418 0.76109 D88 -0.22980 0.00000 -0.00400 -0.00003 -0.00403 -0.23383 D89 1.85834 -0.00001 -0.00458 -0.00003 -0.00461 1.85373 D90 -2.36775 -0.00000 -0.00440 0.00001 -0.00439 -2.37214 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.018617 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-1.131412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099539 -0.085445 -0.045504 2 8 0 -0.238300 -0.203009 1.279768 3 6 0 1.410110 -0.055000 -0.470562 4 6 0 1.899259 0.428190 -1.688182 5 6 0 3.264438 0.431740 -1.970987 6 6 0 4.175034 -0.056401 -1.039230 7 6 0 3.701784 -0.534499 0.181284 8 6 0 2.339403 -0.523058 0.460683 9 1 0 1.937672 -0.850180 1.412687 10 1 0 4.402045 -0.908479 0.922675 11 1 0 5.238217 -0.054822 -1.257233 12 1 0 3.616521 0.822570 -2.921048 13 1 0 1.217433 0.824647 -2.431217 14 6 0 -0.752540 -1.305775 -0.808202 15 6 0 -1.243542 -2.350569 -0.024771 16 6 0 -1.848538 -3.465240 -0.599178 17 6 0 -1.985673 -3.557071 -1.982064 18 6 0 -1.505201 -2.520808 -2.778748 19 6 0 -0.894117 -1.412737 -2.195563 20 1 0 -0.522023 -0.626916 -2.842738 21 1 0 -1.604438 -2.575909 -3.858814 22 1 0 -2.460553 -4.421998 -2.434100 23 1 0 -2.218895 -4.266268 0.034343 24 1 0 -1.129784 -2.229181 1.047087 25 6 0 -0.783705 1.244431 -0.560018 26 6 0 -2.179962 1.343150 0.028503 27 6 0 -2.864487 2.676735 -0.034735 28 6 0 -4.342443 2.675770 0.345419 29 1 0 -4.686471 3.696967 0.508036 30 1 0 -4.922713 2.228923 -0.468356 31 1 0 -4.519086 2.068589 1.236634 32 8 0 -2.322058 3.719191 -0.351941 33 1 0 -2.854856 0.588672 -0.395431 34 1 0 -2.075142 1.054677 1.088993 35 1 0 -0.182130 2.078331 -0.192944 36 1 0 -0.818017 1.323584 -1.651857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337692 0.000000 3 C 1.568644 2.408904 0.000000 4 C 2.637690 3.711643 1.398334 0.000000 5 C 3.910410 4.820735 2.434486 1.394168 0.000000 6 C 4.388658 4.987661 2.822798 2.415600 1.391272 7 C 3.834467 4.103756 2.430348 2.769616 2.399408 8 C 2.529065 2.723579 1.396382 2.390863 2.771344 9 H 2.619422 2.274061 2.111223 3.354266 3.853943 10 H 4.677501 4.707230 3.408990 3.855801 3.385796 11 H 5.473652 6.037431 3.908101 3.401126 2.154528 12 H 4.785640 5.792954 3.412222 2.150461 1.085969 13 H 2.873032 4.116629 2.157561 1.083589 2.134577 14 C 1.580293 2.416641 2.521011 3.288319 4.528481 15 C 2.537707 2.706353 3.536981 4.512830 5.643658 16 C 3.845590 4.094564 4.718587 5.512777 6.573494 17 C 4.399995 4.994256 5.106906 5.573273 6.593512 18 C 3.921416 4.842394 4.461723 4.634250 5.667404 19 C 2.648738 3.737842 3.182537 3.383696 4.554790 20 H 2.880313 4.153944 3.112466 2.882508 4.027156 21 H 4.796714 5.822543 5.188712 5.100210 6.026258 22 H 5.485022 6.044095 6.156962 6.564196 7.519891 23 H 4.687998 4.688701 5.582059 6.477980 7.493968 24 H 2.617396 2.225816 3.671701 4.870156 5.958058 25 C 1.581575 2.403614 2.551343 3.022797 4.363343 26 C 2.524781 2.779626 3.884907 4.519314 5.871126 27 C 3.908285 4.113113 5.091611 5.521151 6.808288 28 C 5.077338 5.099447 6.419875 6.938731 8.262326 29 H 5.971012 5.965870 7.225179 7.673337 8.945625 30 H 5.366387 5.560032 6.732084 7.160301 8.515704 31 H 5.080958 4.846354 6.525298 7.241589 8.576209 32 O 4.416871 4.731614 5.309206 5.516860 6.681136 33 H 2.858086 3.206153 4.313919 4.929358 6.320820 34 H 2.547542 2.234314 3.976252 4.888870 6.185681 35 H 2.170366 2.715980 2.676453 3.048095 4.213257 36 H 2.254317 3.355739 2.874109 2.861230 4.190903 6 7 8 9 10 6 C 0.000000 7 C 1.393629 0.000000 8 C 2.415999 1.390782 0.000000 9 H 3.412884 2.174419 1.083840 0.000000 10 H 2.150963 1.086226 2.148599 2.513295 0.000000 11 H 1.085304 2.158715 3.402000 4.319105 2.485943 12 H 2.150760 3.387237 3.857182 4.939423 4.288098 13 H 3.385451 3.852848 3.382042 4.254338 4.939036 14 C 5.088742 4.627629 3.432612 3.518118 5.451929 15 C 5.971038 5.272268 4.051291 3.799681 5.903383 16 C 6.935218 6.324905 5.226718 5.022103 6.922633 17 C 7.148282 6.794349 5.820527 5.851857 7.500366 18 C 6.431508 6.310301 5.409797 5.675606 7.155117 19 C 5.373365 5.248143 4.278180 4.621144 6.166606 20 H 5.063642 5.195555 4.371629 4.920223 6.205164 21 H 6.906538 6.974649 6.198881 6.581292 7.856258 22 H 8.064435 7.741271 6.827963 6.848360 8.408805 23 H 7.730321 7.000151 5.913668 5.553966 7.476679 24 H 6.100392 5.192842 3.910241 3.382986 5.688662 25 C 5.148874 4.881980 3.730905 3.960411 5.807358 26 C 6.594299 6.176070 4.908581 4.866371 7.013715 27 C 7.617998 7.312633 6.128995 6.131467 8.159221 28 C 9.051487 8.662698 7.408971 7.280881 9.468165 29 H 9.747209 9.400792 8.195960 8.085432 10.197215 30 H 9.397745 9.079674 7.821435 7.751392 9.936266 31 H 9.234873 8.687493 7.372761 7.088013 9.410000 32 O 7.545838 7.393570 6.355018 6.491407 8.261570 33 H 7.088720 6.677098 5.380447 5.320518 7.526054 34 H 6.695412 6.059892 4.729929 4.453755 6.770200 35 H 4.925258 4.695926 3.681384 3.955729 5.583933 36 H 5.216343 5.219337 4.224005 4.659453 6.233729 11 12 13 14 15 11 H 0.000000 12 H 2.483545 0.000000 13 H 4.280001 2.448584 0.000000 14 C 6.136423 5.299308 3.324706 0.000000 15 C 6.985887 6.486713 4.682881 1.395149 0.000000 16 C 7.892153 7.324156 5.582085 2.430677 1.392283 17 C 8.060751 7.172693 5.446199 2.822570 2.416071 18 C 7.339603 6.118044 4.327307 2.434308 2.771613 19 C 6.350584 5.086136 3.085460 1.398662 2.390390 20 H 6.001790 4.385737 2.302627 2.157156 3.381199 21 H 7.742482 6.299799 4.643788 3.412507 3.857578 22 H 8.929070 8.041980 6.407407 3.907901 3.402469 23 H 8.661002 8.287502 6.618515 3.409486 2.150514 24 H 7.112606 6.898311 5.189787 2.106440 1.084691 25 C 6.199816 5.011429 2.771670 2.562444 3.663600 26 C 7.657468 6.524574 4.226270 3.123206 3.810942 27 C 8.637691 7.332952 5.082855 4.573725 5.282173 28 C 10.090276 8.800526 6.484487 5.483698 5.916444 29 H 10.755999 9.431884 7.193435 6.498902 6.979279 30 H 10.444248 8.995112 6.597439 5.477219 5.891079 31 H 10.292386 9.221008 6.921573 5.454774 5.643518 32 O 8.498264 7.089248 5.022924 5.284112 6.173510 33 H 8.164228 6.950696 4.558908 2.859903 3.372367 34 H 7.760218 6.966300 4.825540 3.304597 3.678006 35 H 5.921420 4.842441 2.922390 3.486558 4.557415 36 H 6.223640 4.639718 2.235932 2.762168 4.040777 16 17 18 19 20 16 C 0.000000 17 C 1.392700 0.000000 18 C 2.400075 1.392624 0.000000 19 C 2.769862 2.415625 1.393323 0.000000 20 H 3.853477 3.386567 2.134844 1.083883 0.000000 21 H 3.387584 2.151792 1.086014 2.150332 2.450021 22 H 2.157982 1.085332 2.155459 3.400922 4.281066 23 H 1.086351 2.150174 3.386661 3.856184 4.939823 24 H 2.180512 3.416371 3.855256 3.352148 4.250572 25 C 4.828705 5.149889 4.429486 3.122137 2.963314 26 C 4.860497 5.300217 4.823499 3.767596 3.856676 27 C 6.250968 6.589745 6.032555 5.027456 4.928096 28 C 6.695060 7.058318 6.694385 5.921438 5.972243 29 H 7.783122 8.131173 7.719078 6.913788 6.875048 30 H 6.472338 6.662975 6.291045 5.698642 5.758436 31 H 6.412901 6.958897 6.802159 6.086050 6.315342 32 O 7.204262 7.464211 6.744942 5.636900 5.322861 33 H 4.181912 4.523281 4.143747 3.330257 3.592921 34 H 4.830209 5.541445 5.297957 4.274490 4.549554 35 H 5.802854 6.181543 5.439576 4.087171 3.802012 36 H 5.010283 5.029240 4.064660 2.790853 2.304400 21 22 23 24 25 21 H 0.000000 22 H 2.484107 0.000000 23 H 4.288536 2.485128 0.000000 24 H 4.940989 4.324124 2.522209 0.000000 25 C 5.113771 6.199388 5.725455 3.842985 0.000000 26 C 5.549909 6.275355 5.609556 3.860302 1.518432 27 C 6.618276 7.504140 6.973296 5.314842 2.580130 28 C 7.263083 7.851467 7.266231 5.905257 3.941213 29 H 8.241194 8.917873 8.350235 6.932519 4.731517 30 H 6.752227 7.359424 7.053428 6.046285 4.255468 31 H 7.485328 7.735604 6.845933 5.476689 4.226141 32 O 7.241645 8.404375 7.995462 6.225907 2.921346 33 H 4.855218 5.423878 4.915241 3.605139 2.178709 34 H 6.154958 6.523396 5.426362 3.417482 2.103106 35 H 6.092907 7.243498 6.667384 4.581527 1.091799 36 H 4.549193 6.026735 6.004346 4.472542 1.095242 26 27 28 29 30 26 C 0.000000 27 C 1.500341 0.000000 28 C 2.559812 1.526064 0.000000 29 H 3.471742 2.157568 1.089790 0.000000 30 H 2.924747 2.150549 1.094813 1.778850 0.000000 31 H 2.730814 2.173458 1.092765 1.791783 1.759435 32 O 2.410498 1.217194 2.378443 2.516048 2.999643 33 H 1.097470 2.119010 2.667911 3.719215 2.640412 34 H 1.104012 2.125300 2.884700 3.760085 3.451499 35 H 2.140295 2.752844 4.237330 4.837400 4.750963 36 H 2.163074 2.938391 4.270725 5.026233 4.366789 31 32 33 34 35 31 H 0.000000 32 O 3.174112 0.000000 33 H 2.761060 3.175833 0.000000 34 H 2.650033 3.039225 1.740296 0.000000 35 H 4.566506 2.701294 3.066521 2.504940 0.000000 36 H 4.753559 3.113014 2.503481 3.027364 1.761369 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.115906 -0.238715 0.554746 2 8 0 0.124610 -0.370474 1.864024 3 6 0 -1.538024 -0.776610 0.168879 4 6 0 -1.946713 -1.134068 -1.119738 5 6 0 -3.229776 -1.621528 -1.364356 6 6 0 -4.139435 -1.757133 -0.320436 7 6 0 -3.743014 -1.411207 0.970063 8 6 0 -2.457185 -0.937452 1.207703 9 1 0 -2.100588 -0.695312 2.202146 10 1 0 -4.439045 -1.522216 1.796565 11 1 0 -5.138852 -2.136200 -0.508475 12 1 0 -3.516274 -1.900885 -2.373914 13 1 0 -1.259164 -1.050071 -1.953036 14 6 0 -0.075950 1.276184 0.106626 15 6 0 0.067584 2.229553 1.115054 16 6 0 0.126511 3.589777 0.823901 17 6 0 0.051705 4.030943 -0.494958 18 6 0 -0.087033 3.092297 -1.514319 19 6 0 -0.153013 1.733572 -1.212886 20 1 0 -0.270456 1.028154 -2.027378 21 1 0 -0.146305 3.418923 -2.548354 22 1 0 0.101651 5.089976 -0.727122 23 1 0 0.234909 4.311034 1.629008 24 1 0 0.137944 1.839959 2.124916 25 6 0 0.958371 -1.034376 -0.290375 26 6 0 2.345587 -0.692774 0.223994 27 6 0 3.475551 -1.590983 -0.185183 28 6 0 4.874551 -1.082110 0.150550 29 1 0 5.600016 -1.888526 0.045496 30 1 0 5.137831 -0.273085 -0.538491 31 1 0 4.910489 -0.667594 1.161006 32 8 0 3.339734 -2.665548 -0.740545 33 1 0 2.624398 0.341909 -0.012938 34 1 0 2.265900 -0.711719 1.324962 35 1 0 0.770332 -2.097825 -0.129929 36 1 0 0.889602 -0.850569 -1.367891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4146122 0.2897455 0.2053510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0267103022 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.69D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000468 0.000067 -0.000227 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) = -808.760095286 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000061032 0.000047906 0.000015727 2 8 -0.000007484 -0.000022565 -0.000000894 3 6 -0.000034559 -0.000031965 0.000035779 4 6 0.000021352 -0.000013836 -0.000016722 5 6 -0.000020476 0.000001605 -0.000008856 6 6 0.000006973 -0.000003945 0.000012974 7 6 0.000002879 -0.000003895 -0.000019225 8 6 0.000011627 0.000000954 0.000004127 9 1 -0.000014352 0.000019152 -0.000000292 10 1 0.000000177 0.000000384 0.000001258 11 1 0.000000317 0.000000928 0.000001342 12 1 0.000000733 0.000001272 0.000001926 13 1 -0.000015831 0.000008229 -0.000007345 14 6 -0.000023481 -0.000029891 -0.000014730 15 6 0.000005157 0.000009679 -0.000000257 16 6 -0.000003530 -0.000007292 -0.000013457 17 6 -0.000002249 -0.000003756 0.000014473 18 6 0.000006336 0.000016180 -0.000000907 19 6 0.000006341 -0.000001220 -0.000007652 20 1 0.000018542 -0.000005486 0.000003524 21 1 0.000000376 -0.000001287 0.000000065 22 1 -0.000000879 0.000001300 -0.000001347 23 1 -0.000000977 0.000000310 -0.000000600 24 1 -0.000003314 0.000003370 0.000003019 25 6 -0.000001484 -0.000002511 -0.000003074 26 6 -0.000005697 0.000014007 0.000006441 27 6 0.000005202 -0.000007153 -0.000004505 28 6 -0.000004588 -0.000002273 0.000005086 29 1 0.000001798 0.000000892 -0.000000936 30 1 0.000001140 0.000002996 -0.000001868 31 1 -0.000001300 -0.000000986 -0.000002058 32 8 0.000000671 0.000004304 -0.000003143 33 1 -0.000000314 -0.000001607 0.000000477 34 1 -0.000002977 -0.000002142 -0.000005202 35 1 0.000002797 0.000001039 -0.000002460 36 1 -0.000009957 0.000007303 0.000009313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061032 RMS 0.000012681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044434 RMS 0.000009684 Search for a local minimum. Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 20 DE= 8.15D-08 DEPred=-1.13D-07 R=-7.20D-01 Trust test=-7.20D-01 RLast= 1.73D-02 DXMaxT set to 1.08D-01 ITU= -1 0 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00120 0.00297 0.00507 0.00536 Eigenvalues --- 0.00849 0.01344 0.01456 0.01924 0.02166 Eigenvalues --- 0.02171 0.02189 0.02198 0.02206 0.02212 Eigenvalues --- 0.02219 0.02228 0.02237 0.02240 0.02241 Eigenvalues --- 0.02250 0.02253 0.02336 0.02526 0.02795 Eigenvalues --- 0.03626 0.03831 0.04974 0.05317 0.06514 Eigenvalues --- 0.06944 0.07324 0.07544 0.07742 0.09539 Eigenvalues --- 0.10235 0.11759 0.13193 0.14447 0.15442 Eigenvalues --- 0.15872 0.15984 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16013 0.16026 0.16063 Eigenvalues --- 0.16126 0.17962 0.19504 0.20977 0.21983 Eigenvalues --- 0.21992 0.22010 0.22126 0.22532 0.23298 Eigenvalues --- 0.23576 0.24638 0.24993 0.25486 0.26257 Eigenvalues --- 0.27950 0.28468 0.29127 0.30502 0.30848 Eigenvalues --- 0.31365 0.33997 0.34337 0.34369 0.34421 Eigenvalues --- 0.34706 0.34891 0.35017 0.35542 0.35571 Eigenvalues --- 0.35581 0.35591 0.35608 0.35617 0.35673 Eigenvalues --- 0.35810 0.36155 0.36214 0.40109 0.42525 Eigenvalues --- 0.42686 0.42785 0.43000 0.44403 0.46554 Eigenvalues --- 0.46857 0.47171 0.47295 0.47463 0.48039 Eigenvalues --- 0.48213 1.00062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.16622234D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69860 0.77166 -0.68673 0.03627 0.18020 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149225 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52787 0.00000 -0.00004 0.00004 -0.00001 2.52786 R2 2.96431 -0.00004 -0.00010 -0.00001 -0.00011 2.96419 R3 2.98632 0.00002 -0.00004 0.00018 0.00014 2.98646 R4 2.98874 0.00002 0.00007 0.00000 0.00007 2.98881 R5 2.64247 0.00001 0.00001 0.00001 0.00003 2.64250 R6 2.63878 -0.00001 0.00001 -0.00004 -0.00002 2.63875 R7 2.63460 -0.00002 -0.00002 -0.00000 -0.00002 2.63457 R8 2.04769 0.00002 0.00002 0.00001 0.00003 2.04772 R9 2.62912 0.00001 0.00001 0.00000 0.00002 2.62914 R10 2.05218 -0.00000 -0.00000 -0.00000 -0.00000 2.05218 R11 2.63358 -0.00000 -0.00001 0.00000 -0.00000 2.63357 R12 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R13 2.62820 0.00001 -0.00000 0.00002 0.00001 2.62821 R14 2.05267 0.00000 0.00000 -0.00000 0.00000 2.05267 R15 2.04816 -0.00000 0.00001 -0.00000 0.00001 2.04817 R16 2.63645 -0.00001 -0.00000 -0.00001 -0.00001 2.63644 R17 2.64309 -0.00001 -0.00001 0.00001 -0.00000 2.64309 R18 2.63103 0.00001 -0.00001 0.00003 0.00002 2.63106 R19 2.04977 0.00000 0.00001 -0.00001 0.00000 2.04977 R20 2.63182 -0.00001 -0.00001 -0.00001 -0.00002 2.63180 R21 2.05291 -0.00000 0.00000 -0.00000 -0.00000 2.05291 R22 2.63168 0.00001 0.00002 -0.00001 0.00001 2.63169 R23 2.05098 -0.00000 -0.00001 0.00001 -0.00000 2.05098 R24 2.63300 -0.00001 -0.00002 0.00000 -0.00002 2.63298 R25 2.05227 -0.00000 -0.00001 0.00001 -0.00000 2.05227 R26 2.04824 0.00000 0.00003 -0.00005 -0.00002 2.04823 R27 2.86942 0.00001 0.00000 0.00002 0.00002 2.86944 R28 2.06320 0.00000 0.00000 0.00001 0.00001 2.06321 R29 2.06971 -0.00001 -0.00000 -0.00002 -0.00002 2.06969 R30 2.83523 -0.00000 -0.00001 0.00000 -0.00001 2.83522 R31 2.07392 0.00000 -0.00002 0.00001 -0.00000 2.07392 R32 2.08628 -0.00000 0.00002 -0.00001 0.00001 2.08628 R33 2.88384 0.00000 0.00002 -0.00000 0.00001 2.88386 R34 2.30016 0.00000 0.00001 -0.00001 0.00000 2.30017 R35 2.05941 -0.00000 0.00000 -0.00000 -0.00000 2.05940 R36 2.06890 -0.00000 0.00000 -0.00001 -0.00000 2.06889 R37 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 A1 1.94980 0.00002 0.00014 0.00000 0.00014 1.94994 A2 1.94703 0.00000 -0.00004 0.00005 0.00001 1.94704 A3 1.92978 -0.00001 0.00012 -0.00014 -0.00002 1.92976 A4 1.85655 -0.00003 -0.00026 0.00024 -0.00002 1.85653 A5 1.88793 0.00001 0.00007 -0.00011 -0.00004 1.88789 A6 1.88974 0.00001 -0.00006 -0.00003 -0.00008 1.88966 A7 2.18868 -0.00004 -0.00011 0.00002 -0.00009 2.18859 A8 2.04121 0.00004 0.00011 -0.00003 0.00007 2.04128 A9 2.05301 0.00001 0.00002 -0.00000 0.00001 2.05302 A10 2.11770 0.00000 -0.00000 0.00001 0.00001 2.11771 A11 2.09834 -0.00001 -0.00000 -0.00002 -0.00002 2.09832 A12 2.06703 0.00001 0.00001 0.00001 0.00001 2.06704 A13 2.09920 -0.00000 -0.00000 -0.00001 -0.00002 2.09918 A14 2.08961 0.00000 -0.00001 0.00002 0.00001 2.08961 A15 2.09437 0.00000 0.00001 -0.00000 0.00001 2.09438 A16 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A17 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A18 2.10491 -0.00000 -0.00000 -0.00000 -0.00001 2.10490 A19 2.10106 0.00000 0.00002 0.00000 0.00002 2.10108 A20 2.09087 -0.00000 -0.00001 -0.00000 -0.00002 2.09086 A21 2.09119 -0.00000 -0.00000 0.00000 -0.00000 2.09119 A22 2.11846 -0.00001 -0.00003 -0.00000 -0.00003 2.11843 A23 2.02670 -0.00001 -0.00016 0.00003 -0.00013 2.02658 A24 2.13774 0.00002 0.00018 -0.00003 0.00015 2.13790 A25 2.04059 0.00002 0.00001 0.00003 0.00004 2.04063 A26 2.18905 -0.00003 -0.00004 -0.00000 -0.00004 2.18901 A27 2.05342 0.00001 0.00003 -0.00003 0.00000 2.05343 A28 2.11860 -0.00001 -0.00001 0.00000 -0.00001 2.11859 A29 2.01992 0.00000 0.00002 -0.00002 0.00000 2.01993 A30 2.14462 0.00001 -0.00001 0.00001 0.00000 2.14463 A31 2.10045 -0.00000 -0.00001 0.00001 0.00000 2.10045 A32 2.09195 0.00000 -0.00002 0.00002 0.00000 2.09195 A33 2.09078 0.00000 0.00003 -0.00003 -0.00000 2.09078 A34 2.07717 0.00000 0.00001 -0.00001 -0.00000 2.07717 A35 2.10504 0.00000 -0.00002 0.00002 0.00001 2.10505 A36 2.10098 -0.00000 0.00001 -0.00001 -0.00000 2.10097 A37 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A38 2.09400 -0.00000 0.00003 -0.00004 -0.00001 2.09400 A39 2.09058 0.00000 -0.00003 0.00004 0.00001 2.09058 A40 2.11810 -0.00000 -0.00002 0.00002 0.00000 2.11811 A41 2.09679 -0.00000 -0.00001 -0.00001 -0.00002 2.09677 A42 2.06829 0.00001 0.00002 -0.00001 0.00001 2.06830 A43 1.90324 0.00000 0.00007 -0.00003 0.00004 1.90329 A44 1.86974 -0.00000 -0.00001 0.00005 0.00003 1.86977 A45 1.98082 0.00001 -0.00003 -0.00000 -0.00004 1.98078 A46 1.90360 0.00000 0.00001 0.00000 0.00001 1.90361 A47 1.93144 -0.00001 -0.00002 -0.00002 -0.00004 1.93140 A48 1.87258 -0.00000 -0.00002 0.00001 -0.00001 1.87258 A49 2.04990 0.00000 0.00002 -0.00001 0.00001 2.04992 A50 1.95095 -0.00000 0.00004 -0.00005 -0.00001 1.95094 A51 1.84213 0.00000 -0.00009 0.00008 -0.00001 1.84212 A52 1.89042 -0.00000 -0.00004 0.00002 -0.00002 1.89039 A53 1.89237 0.00000 0.00002 0.00001 0.00003 1.89240 A54 1.82328 -0.00000 0.00005 -0.00006 -0.00001 1.82327 A55 2.01618 -0.00000 -0.00003 0.00002 -0.00001 2.01617 A56 2.17598 0.00000 0.00002 -0.00001 0.00001 2.17599 A57 2.09099 -0.00000 0.00001 -0.00001 0.00000 2.09099 A58 1.92017 -0.00000 0.00001 -0.00002 -0.00001 1.92016 A59 1.90541 -0.00000 0.00006 -0.00002 0.00003 1.90544 A60 1.93913 0.00000 -0.00004 0.00002 -0.00002 1.93912 A61 1.90293 0.00000 0.00001 0.00000 0.00001 1.90294 A62 1.92617 0.00000 -0.00002 0.00002 -0.00001 1.92616 A63 1.86894 0.00000 -0.00001 0.00001 -0.00000 1.86894 D1 -2.80590 -0.00002 -0.00156 0.00019 -0.00138 -2.80728 D2 0.30928 -0.00002 -0.00109 -0.00049 -0.00158 0.30770 D3 1.34882 -0.00001 -0.00143 -0.00003 -0.00147 1.34736 D4 -1.81919 -0.00001 -0.00096 -0.00071 -0.00167 -1.82085 D5 -0.67801 -0.00001 -0.00127 -0.00006 -0.00134 -0.67935 D6 2.43716 -0.00001 -0.00080 -0.00074 -0.00154 2.43562 D7 -0.10205 0.00001 0.00046 0.00110 0.00155 -0.10049 D8 3.02252 0.00002 0.00065 0.00096 0.00160 3.02412 D9 2.02817 0.00002 0.00044 0.00128 0.00173 2.02990 D10 -1.13045 0.00002 0.00063 0.00115 0.00178 -1.12867 D11 -2.22939 0.00001 0.00037 0.00126 0.00163 -2.22776 D12 0.89517 0.00002 0.00056 0.00112 0.00168 0.89685 D13 -0.84361 0.00001 0.00024 -0.00010 0.00015 -0.84346 D14 1.21428 0.00001 0.00028 -0.00008 0.00020 1.21448 D15 -3.00533 0.00001 0.00024 -0.00004 0.00019 -3.00513 D16 -2.98376 -0.00002 -0.00006 0.00007 0.00001 -2.98375 D17 -0.92587 -0.00002 -0.00002 0.00008 0.00006 -0.92581 D18 1.13771 -0.00002 -0.00006 0.00012 0.00005 1.13777 D19 1.29429 0.00001 0.00024 -0.00014 0.00010 1.29438 D20 -2.93101 0.00001 0.00028 -0.00013 0.00015 -2.93086 D21 -0.86743 0.00002 0.00023 -0.00009 0.00014 -0.86729 D22 3.12586 0.00000 0.00046 -0.00039 0.00007 3.12594 D23 0.00038 0.00000 0.00055 -0.00038 0.00017 0.00055 D24 0.01085 0.00000 -0.00002 0.00030 0.00028 0.01112 D25 -3.11464 0.00000 0.00007 0.00030 0.00037 -3.11427 D26 -3.13879 -0.00000 -0.00041 0.00030 -0.00012 -3.13891 D27 -0.02210 -0.00001 -0.00060 0.00049 -0.00011 -0.02221 D28 -0.02150 -0.00000 0.00002 -0.00033 -0.00030 -0.02181 D29 3.09519 -0.00001 -0.00016 -0.00013 -0.00030 3.09489 D30 0.00519 0.00000 0.00003 -0.00011 -0.00008 0.00511 D31 -3.13068 0.00000 0.00001 -0.00002 -0.00001 -3.13068 D32 3.13096 -0.00000 -0.00006 -0.00012 -0.00018 3.13079 D33 -0.00491 0.00000 -0.00007 -0.00003 -0.00010 -0.00501 D34 -0.01090 -0.00000 -0.00004 -0.00005 -0.00009 -0.01099 D35 3.14139 0.00000 -0.00013 0.00015 0.00002 3.14141 D36 3.12495 -0.00000 -0.00002 -0.00014 -0.00017 3.12479 D37 -0.00594 0.00000 -0.00012 0.00005 -0.00006 -0.00600 D38 0.00041 -0.00000 0.00004 0.00002 0.00006 0.00047 D39 -3.12986 0.00000 0.00004 0.00010 0.00014 -3.12973 D40 3.13128 -0.00000 0.00013 -0.00018 -0.00004 3.13124 D41 0.00100 0.00000 0.00013 -0.00010 0.00003 0.00104 D42 0.01622 0.00000 -0.00003 0.00017 0.00014 0.01636 D43 -3.09887 0.00001 0.00017 -0.00003 0.00014 -3.09874 D44 -3.13669 -0.00000 -0.00003 0.00009 0.00006 -3.13663 D45 0.03140 0.00000 0.00017 -0.00012 0.00006 0.03146 D46 3.13084 -0.00000 0.00001 -0.00010 -0.00009 3.13076 D47 -0.00146 0.00000 -0.00008 -0.00012 -0.00020 -0.00167 D48 0.00492 -0.00000 -0.00016 0.00003 -0.00013 0.00478 D49 -3.12739 -0.00000 -0.00026 0.00001 -0.00025 -3.12764 D50 -3.12269 -0.00000 -0.00005 0.00008 0.00003 -3.12266 D51 0.02320 0.00001 0.00004 0.00019 0.00023 0.02343 D52 0.00176 0.00000 0.00014 -0.00006 0.00008 0.00184 D53 -3.13553 0.00001 0.00022 0.00005 0.00028 -3.13526 D54 -0.00771 0.00000 0.00005 0.00004 0.00009 -0.00762 D55 3.13764 0.00000 0.00008 -0.00006 0.00002 3.13765 D56 3.12392 -0.00000 0.00016 0.00006 0.00022 3.12414 D57 -0.01392 -0.00000 0.00018 -0.00004 0.00014 -0.01377 D58 0.00366 0.00000 0.00007 -0.00007 0.00000 0.00366 D59 -3.13681 -0.00000 -0.00002 -0.00004 -0.00007 -3.13688 D60 3.14150 0.00000 0.00005 0.00003 0.00008 3.14157 D61 0.00103 -0.00000 -0.00005 0.00006 0.00001 0.00104 D62 0.00292 -0.00000 -0.00009 0.00003 -0.00005 0.00287 D63 -3.14096 -0.00000 -0.00012 -0.00000 -0.00012 -3.14108 D64 -3.13979 -0.00000 0.00001 0.00001 0.00002 -3.13978 D65 -0.00049 -0.00000 -0.00002 -0.00003 -0.00005 -0.00054 D66 -0.00570 -0.00000 -0.00002 0.00003 0.00001 -0.00569 D67 3.13166 -0.00001 -0.00010 -0.00008 -0.00018 3.13148 D68 3.13818 0.00000 0.00001 0.00007 0.00008 3.13825 D69 -0.00765 -0.00001 -0.00007 -0.00005 -0.00012 -0.00776 D70 2.86981 -0.00000 -0.00031 0.00015 -0.00016 2.86965 D71 -1.21291 -0.00000 -0.00031 0.00012 -0.00019 -1.21310 D72 0.75894 -0.00000 -0.00028 0.00008 -0.00020 0.75874 D73 0.83338 -0.00000 -0.00034 0.00011 -0.00023 0.83315 D74 3.03384 -0.00000 -0.00034 0.00008 -0.00026 3.03358 D75 -1.27749 -0.00000 -0.00031 0.00004 -0.00027 -1.27777 D76 -1.22271 0.00001 -0.00031 0.00011 -0.00020 -1.22292 D77 0.97775 0.00000 -0.00031 0.00008 -0.00023 0.97752 D78 2.94960 0.00000 -0.00028 0.00004 -0.00025 2.94936 D79 2.96559 -0.00000 0.00028 -0.00016 0.00011 2.96570 D80 -0.18482 -0.00000 0.00010 0.00002 0.00012 -0.18470 D81 0.73573 -0.00000 0.00024 -0.00011 0.00013 0.73586 D82 -2.41469 -0.00000 0.00006 0.00008 0.00014 -2.41455 D83 -1.23311 0.00000 0.00019 -0.00005 0.00014 -1.23297 D84 1.89966 0.00000 0.00001 0.00013 0.00015 1.89981 D85 2.89940 -0.00000 0.00050 -0.00024 0.00026 2.89966 D86 -1.29622 -0.00000 0.00055 -0.00027 0.00028 -1.29594 D87 0.76109 -0.00000 0.00055 -0.00026 0.00029 0.76137 D88 -0.23383 -0.00000 0.00066 -0.00042 0.00025 -0.23358 D89 1.85373 -0.00000 0.00072 -0.00044 0.00027 1.85401 D90 -2.37214 -0.00000 0.00071 -0.00043 0.00028 -2.37187 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.553975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099428 -0.085753 -0.045374 2 8 0 -0.238263 -0.203522 1.279868 3 6 0 1.410127 -0.055174 -0.470538 4 6 0 1.898891 0.426828 -1.688801 5 6 0 3.264008 0.430592 -1.971842 6 6 0 4.174952 -0.056048 -1.039628 7 6 0 3.702098 -0.532750 0.181584 8 6 0 2.339758 -0.521498 0.461220 9 1 0 1.938189 -0.847401 1.413716 10 1 0 4.402653 -0.905417 0.923358 11 1 0 5.238101 -0.054292 -1.257790 12 1 0 3.615779 0.820475 -2.922408 13 1 0 1.216768 0.822257 -2.432134 14 6 0 -0.752470 -1.305976 -0.808356 15 6 0 -1.245303 -2.350030 -0.025101 16 6 0 -1.850552 -3.464427 -0.599800 17 6 0 -1.985987 -3.556748 -1.982811 18 6 0 -1.503565 -2.521260 -2.779336 19 6 0 -0.892311 -1.413454 -2.195853 20 1 0 -0.518527 -0.628329 -2.842884 21 1 0 -1.601362 -2.576806 -3.859509 22 1 0 -2.460995 -4.421480 -2.435085 23 1 0 -2.222370 -4.264881 0.033590 24 1 0 -1.132641 -2.228359 1.046841 25 6 0 -0.783671 1.244194 -0.559713 26 6 0 -2.179907 1.342884 0.028893 27 6 0 -2.864347 2.676522 -0.033995 28 6 0 -4.342255 2.675572 0.346376 29 1 0 -4.686249 3.696782 0.508983 30 1 0 -4.922668 2.228657 -0.467256 31 1 0 -4.518741 2.068463 1.237673 32 8 0 -2.321902 3.719003 -0.351091 33 1 0 -2.854878 0.588574 -0.395215 34 1 0 -2.075066 1.054110 1.089301 35 1 0 -0.182074 2.078094 -0.192659 36 1 0 -0.818086 1.323402 -1.651537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337688 0.000000 3 C 1.568583 2.408966 0.000000 4 C 2.637588 3.711841 1.398349 0.000000 5 C 3.910318 4.820956 2.434493 1.394156 0.000000 6 C 4.388592 4.987812 2.822786 2.415584 1.391280 7 C 3.834438 4.103786 2.430324 2.769600 2.399415 8 C 2.529058 2.723506 1.396369 2.390873 2.771372 9 H 2.619338 2.273640 2.111134 3.354223 3.853967 10 H 4.677502 4.707214 3.408970 3.855785 3.385797 11 H 5.473587 6.037594 3.908088 3.401113 2.154536 12 H 4.785534 5.793214 3.412232 2.150453 1.085968 13 H 2.872887 4.116831 2.157575 1.083605 2.134586 14 C 1.580364 2.416711 2.521002 3.287477 4.527854 15 C 2.537793 2.706394 3.537808 4.512737 5.644072 16 C 3.845681 4.094646 4.719294 5.512359 6.573613 17 C 4.400066 4.994370 5.107012 5.572037 6.592530 18 C 3.921459 4.842523 4.461135 4.632191 5.665265 19 C 2.648776 3.737960 3.181643 3.381501 4.552546 20 H 2.880295 4.154045 3.110665 2.879092 4.023381 21 H 4.796747 5.822689 5.187756 5.097603 6.023251 22 H 5.485093 6.044218 6.157081 6.562898 7.518833 23 H 4.688095 4.688765 5.583082 6.477928 7.494636 24 H 2.617485 2.225798 3.672988 4.870723 5.959278 25 C 1.581611 2.403625 2.551286 3.023089 4.363457 26 C 2.524859 2.779621 3.884886 4.519538 5.871237 27 C 3.908334 4.113053 5.091548 5.521589 6.808537 28 C 5.077398 5.099347 6.419830 6.939071 8.262524 29 H 5.971081 5.965837 7.225125 7.673782 8.945897 30 H 5.366389 5.559819 6.732027 7.160477 8.515778 31 H 5.081062 4.846255 6.525281 7.241907 8.576409 32 O 4.416902 4.731573 5.309117 5.517516 6.681532 33 H 2.858254 3.206243 4.313972 4.929285 6.320718 34 H 2.547533 2.234234 3.976202 4.889138 6.185877 35 H 2.170428 2.716112 2.676407 3.048858 4.213696 36 H 2.254318 3.355715 2.874049 2.861328 4.190846 6 7 8 9 10 6 C 0.000000 7 C 1.393626 0.000000 8 C 2.416014 1.390789 0.000000 9 H 3.412952 2.174518 1.083845 0.000000 10 H 2.150951 1.086227 2.148605 2.513444 0.000000 11 H 1.085304 2.158709 3.402009 4.319188 2.485919 12 H 2.150773 3.387245 3.857208 4.939442 4.288099 13 H 3.385460 3.852847 3.382052 4.254264 4.939033 14 C 5.088742 4.628286 3.433526 3.519594 5.452942 15 C 5.972502 5.274657 4.053727 3.802987 5.906429 16 C 6.936656 6.327496 5.229272 5.025697 6.926119 17 C 7.148543 6.795843 5.822207 5.854580 7.502673 18 C 6.430351 6.310320 5.410303 5.677073 7.155719 19 C 5.371830 5.247517 4.278071 4.621810 6.166379 20 H 5.060432 5.193285 4.370161 4.919562 6.203175 21 H 6.904473 6.973900 6.198823 6.582261 7.856053 22 H 8.064743 7.742925 6.829763 6.851286 8.411392 23 H 7.732516 7.003572 5.916823 5.558252 7.481218 24 H 6.102690 5.196004 3.913295 3.386981 5.692531 25 C 5.148678 4.881514 3.730387 3.959510 5.806746 26 C 6.594162 6.175703 4.908177 4.865573 7.013204 27 C 7.617740 7.311915 6.128236 6.130111 8.158193 28 C 9.051274 8.662107 7.408356 7.279735 9.467303 29 H 9.746938 9.400026 8.195178 8.084017 10.196082 30 H 9.397562 9.079259 7.821014 7.750584 9.935686 31 H 9.234714 8.686992 7.372231 7.086975 9.409253 32 O 7.545476 7.392545 6.353958 6.489605 8.260093 33 H 7.088675 6.677125 5.380519 5.320503 7.526116 34 H 6.695335 6.059513 4.729450 4.452775 6.769648 35 H 4.924996 4.695035 3.680363 3.954046 5.582702 36 H 5.216103 5.218974 4.223668 4.658885 6.233285 11 12 13 14 15 11 H 0.000000 12 H 2.483565 0.000000 13 H 4.280016 2.448596 0.000000 14 C 6.136419 5.298359 3.323241 0.000000 15 C 6.987451 6.486649 4.681775 1.395143 0.000000 16 C 7.893730 7.323637 5.580462 2.430677 1.392295 17 C 8.061036 7.170963 5.443824 2.822567 2.416073 18 C 7.338330 6.115173 4.324335 2.434301 2.771611 19 C 6.348955 5.083424 3.082604 1.398661 2.390385 20 H 5.998400 4.381534 2.298731 2.157137 3.381178 21 H 7.740172 6.295890 4.640354 3.412501 3.857576 22 H 8.929413 8.040072 6.404899 3.907898 3.402475 23 H 8.663449 8.287506 6.617132 3.409486 2.150524 24 H 7.115072 6.899117 5.189340 2.106437 1.084692 25 C 6.199606 5.011689 2.772318 2.562453 3.662972 26 C 7.657317 6.524804 4.226714 3.123303 3.809726 27 C 8.637400 7.333476 5.083785 4.573833 5.280872 28 C 10.090031 8.800945 6.485186 5.483857 5.914878 29 H 10.755685 9.432458 7.194350 6.499045 6.977771 30 H 10.444043 8.995323 6.597832 5.477274 5.889218 31 H 10.292201 9.221397 6.922180 5.455077 5.642081 32 O 8.497853 7.090077 5.024347 5.284186 6.172399 33 H 8.164167 6.950531 4.558723 2.860092 3.370921 34 H 7.760142 6.966643 4.826016 3.304598 3.676761 35 H 5.921138 4.843224 2.923890 3.486598 4.557063 36 H 6.223381 4.639742 2.236316 2.762044 4.040039 16 17 18 19 20 16 C 0.000000 17 C 1.392689 0.000000 18 C 2.400070 1.392630 0.000000 19 C 2.769855 2.415621 1.393312 0.000000 20 H 3.853462 3.386562 2.134836 1.083875 0.000000 21 H 3.387576 2.151795 1.086013 2.150324 2.450024 22 H 2.157976 1.085332 2.155462 3.400915 4.281060 23 H 1.086351 2.150163 3.386657 3.856178 4.939807 24 H 2.180525 3.416374 3.855257 3.352147 4.250552 25 C 4.828142 5.149739 4.429855 3.122795 2.964712 26 C 4.859420 5.300089 4.824437 3.768924 3.859141 27 C 6.249733 6.589617 6.033701 5.028961 4.931001 28 C 6.693536 7.058252 6.695916 5.923274 5.975621 29 H 7.781612 8.131060 7.720528 6.915534 6.878336 30 H 6.470446 6.662725 6.292669 5.700596 5.762156 31 H 6.411584 6.959120 6.803910 6.088007 6.318651 32 O 7.203173 7.464041 6.745882 5.638173 5.325458 33 H 4.180591 4.523176 4.145014 3.331978 3.595897 34 H 4.829146 5.541283 5.298701 4.275514 4.551428 35 H 5.802510 6.181439 5.439788 4.087558 3.802844 36 H 5.009535 5.028876 4.064878 2.791446 2.306144 21 22 23 24 25 21 H 0.000000 22 H 2.484104 0.000000 23 H 4.288528 2.485120 0.000000 24 H 4.940991 4.324132 2.522223 0.000000 25 C 5.114422 6.199217 5.724663 3.842060 0.000000 26 C 5.551428 6.275196 5.607927 3.858337 1.518444 27 C 6.620207 7.503969 6.971353 5.312708 2.580146 28 C 7.265634 7.851357 7.263720 5.902611 3.941238 29 H 8.243674 8.917705 8.347740 6.929987 4.731534 30 H 6.755067 7.359110 7.050424 6.043326 4.255468 31 H 7.488050 7.735814 6.843564 5.474009 4.226200 32 O 7.243300 8.404156 7.993766 6.224121 2.921362 33 H 4.857187 5.423730 4.913243 3.602879 2.178715 34 H 6.156190 6.523214 5.424748 3.415344 2.103112 35 H 6.093297 7.243371 6.666883 4.580991 1.091805 36 H 4.549756 6.026339 6.003380 4.471599 1.095234 26 27 28 29 30 26 C 0.000000 27 C 1.500334 0.000000 28 C 2.559805 1.526072 0.000000 29 H 3.471753 2.157564 1.089790 0.000000 30 H 2.924636 2.150578 1.094811 1.778856 0.000000 31 H 2.730890 2.173452 1.092767 1.791779 1.759432 32 O 2.410497 1.217195 2.378452 2.516020 2.999769 33 H 1.097469 2.118985 2.667923 3.719200 2.640231 34 H 1.104014 2.125318 2.884653 3.760154 3.451271 35 H 2.140317 2.752795 4.237292 4.837360 4.750927 36 H 2.163049 2.938463 4.270807 5.026278 4.366876 31 32 33 34 35 31 H 0.000000 32 O 3.174045 0.000000 33 H 2.761311 3.175784 0.000000 34 H 2.649995 3.039295 1.740294 0.000000 35 H 4.566468 2.701213 3.066526 2.505071 0.000000 36 H 4.753683 3.113122 2.503366 3.027328 1.761362 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.115973 -0.238730 0.554884 2 8 0 0.124912 -0.370815 1.864059 3 6 0 -1.538198 -0.776241 0.169121 4 6 0 -1.947543 -1.131775 -1.119837 5 6 0 -3.230672 -1.618991 -1.364521 6 6 0 -4.139721 -1.756379 -0.320292 7 6 0 -3.742572 -1.412577 0.970548 8 6 0 -2.456651 -0.939078 1.208242 9 1 0 -2.099317 -0.698647 2.202840 10 1 0 -4.438088 -1.525125 1.797275 11 1 0 -5.139197 -2.135275 -0.508361 12 1 0 -3.517681 -1.896827 -2.374353 13 1 0 -1.260395 -1.046506 -1.953357 14 6 0 -0.075799 1.276314 0.107024 15 6 0 0.070188 2.229386 1.115372 16 6 0 0.129606 3.589630 0.824357 17 6 0 0.052719 4.031094 -0.494272 18 6 0 -0.088595 3.092736 -1.513552 19 6 0 -0.154984 1.734012 -1.212255 20 1 0 -0.274626 1.028839 -2.026627 21 1 0 -0.149626 3.419609 -2.547406 22 1 0 0.102975 5.090135 -0.726332 23 1 0 0.239949 4.310662 1.629402 24 1 0 0.141906 1.839563 2.125051 25 6 0 0.957995 -1.034364 -0.290724 26 6 0 2.345422 -0.693244 0.223429 27 6 0 3.475056 -1.591690 -0.186114 28 6 0 4.874255 -1.083314 0.149582 29 1 0 5.599493 -1.889863 0.043983 30 1 0 5.137608 -0.273996 -0.539083 31 1 0 4.910487 -0.669333 1.160248 32 8 0 3.338851 -2.666070 -0.741740 33 1 0 2.624486 0.341391 -0.013410 34 1 0 2.265931 -0.712312 1.324413 35 1 0 0.769762 -2.097839 -0.130640 36 1 0 0.889043 -0.850146 -1.368150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4145870 0.2897551 0.2053549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0292134027 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.68D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000136 0.000105 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760095522 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000039825 0.000011979 0.000017633 2 8 -0.000001157 -0.000018464 -0.000012052 3 6 -0.000022430 0.000007604 0.000036778 4 6 0.000021241 -0.000005423 -0.000019370 5 6 -0.000020732 0.000003939 -0.000006483 6 6 0.000004817 -0.000005826 0.000017588 7 6 0.000009789 0.000001684 -0.000014657 8 6 -0.000000773 -0.000004424 -0.000002542 9 1 -0.000008704 0.000004685 -0.000001838 10 1 0.000000100 0.000000562 0.000001633 11 1 0.000000260 -0.000000745 0.000000470 12 1 0.000001354 -0.000000659 0.000001364 13 1 0.000000634 0.000004226 0.000001001 14 6 -0.000023313 -0.000015321 -0.000003297 15 6 0.000004886 0.000011814 0.000000911 16 6 -0.000000663 -0.000006361 -0.000009126 17 6 -0.000002493 -0.000003309 0.000010842 18 6 0.000005320 0.000011598 -0.000002014 19 6 0.000000916 -0.000001972 -0.000008041 20 1 0.000002132 -0.000007863 0.000001088 21 1 0.000000013 -0.000000779 -0.000000460 22 1 -0.000001433 0.000001223 -0.000000990 23 1 -0.000001382 0.000000633 0.000000189 24 1 -0.000001397 0.000003629 0.000003500 25 6 -0.000005710 0.000002895 -0.000007960 26 6 0.000003389 0.000004957 0.000007856 27 6 0.000003522 -0.000002868 -0.000006688 28 6 -0.000001527 -0.000000746 0.000005785 29 1 0.000001133 0.000001006 -0.000000599 30 1 0.000001864 0.000002929 -0.000002585 31 1 -0.000001220 -0.000000960 -0.000002376 32 8 -0.000001107 0.000001485 -0.000001190 33 1 -0.000000162 -0.000003755 0.000000101 34 1 -0.000003007 0.000000984 -0.000005483 35 1 0.000001956 -0.000002743 0.000000507 36 1 -0.000005941 0.000004387 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039825 RMS 0.000008939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018625 RMS 0.000004609 Search for a local minimum. Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.36D-07 DEPred=-1.55D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.69D-03 DXMaxT set to 1.08D-01 ITU= 0 -1 0 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00065 0.00079 0.00315 0.00514 0.00543 Eigenvalues --- 0.00623 0.01354 0.01441 0.01874 0.02133 Eigenvalues --- 0.02174 0.02189 0.02201 0.02207 0.02214 Eigenvalues --- 0.02220 0.02227 0.02235 0.02241 0.02244 Eigenvalues --- 0.02250 0.02255 0.02302 0.02504 0.02796 Eigenvalues --- 0.03620 0.03837 0.04979 0.05316 0.06488 Eigenvalues --- 0.06929 0.07328 0.07464 0.07718 0.09594 Eigenvalues --- 0.10236 0.11666 0.13187 0.14117 0.15435 Eigenvalues --- 0.15914 0.15985 0.15995 0.15998 0.16000 Eigenvalues --- 0.16002 0.16005 0.16013 0.16027 0.16060 Eigenvalues --- 0.16121 0.17997 0.20964 0.21089 0.21980 Eigenvalues --- 0.21992 0.22011 0.22123 0.22540 0.23291 Eigenvalues --- 0.23505 0.24755 0.24996 0.25738 0.26507 Eigenvalues --- 0.27352 0.28969 0.29953 0.30590 0.30881 Eigenvalues --- 0.31763 0.34057 0.34336 0.34368 0.34423 Eigenvalues --- 0.34722 0.34896 0.35018 0.35543 0.35573 Eigenvalues --- 0.35581 0.35591 0.35609 0.35618 0.35668 Eigenvalues --- 0.35935 0.36131 0.36310 0.40283 0.42514 Eigenvalues --- 0.42666 0.42903 0.43080 0.44906 0.46478 Eigenvalues --- 0.46908 0.47195 0.47266 0.47451 0.48071 Eigenvalues --- 0.48551 1.00071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.17509411D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.20888 -0.77328 -0.28463 -0.25730 0.10633 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00214295 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52786 -0.00001 0.00009 -0.00005 0.00003 2.52790 R2 2.96419 -0.00002 -0.00033 0.00010 -0.00023 2.96396 R3 2.98646 0.00002 0.00010 0.00003 0.00013 2.98659 R4 2.98881 0.00001 -0.00001 0.00005 0.00004 2.98885 R5 2.64250 0.00002 0.00000 0.00003 0.00003 2.64253 R6 2.63875 -0.00001 0.00008 -0.00004 0.00003 2.63879 R7 2.63457 -0.00001 0.00003 -0.00003 0.00001 2.63458 R8 2.04772 0.00000 0.00002 -0.00001 0.00001 2.04772 R9 2.62914 0.00001 -0.00005 0.00003 -0.00002 2.62912 R10 2.05218 -0.00000 0.00000 -0.00000 -0.00000 2.05218 R11 2.63357 -0.00001 0.00006 -0.00004 0.00002 2.63359 R12 2.05093 0.00000 -0.00001 0.00000 -0.00000 2.05092 R13 2.62821 0.00001 -0.00008 0.00005 -0.00004 2.62817 R14 2.05267 0.00000 0.00000 -0.00000 0.00000 2.05267 R15 2.04817 -0.00000 0.00001 -0.00001 -0.00000 2.04817 R16 2.63644 -0.00001 -0.00004 -0.00001 -0.00005 2.63639 R17 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R18 2.63106 0.00000 0.00004 -0.00000 0.00004 2.63109 R19 2.04977 0.00000 0.00001 0.00001 0.00002 2.04979 R20 2.63180 -0.00001 -0.00003 0.00000 -0.00003 2.63177 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R22 2.63169 0.00001 0.00004 0.00000 0.00004 2.63173 R23 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05098 R24 2.63298 -0.00001 -0.00005 0.00001 -0.00004 2.63293 R25 2.05227 0.00000 -0.00000 0.00000 0.00000 2.05227 R26 2.04823 -0.00001 0.00002 -0.00002 0.00000 2.04823 R27 2.86944 -0.00000 0.00000 -0.00002 -0.00002 2.86942 R28 2.06321 -0.00000 0.00003 -0.00001 0.00002 2.06323 R29 2.06969 -0.00000 -0.00001 0.00001 0.00001 2.06970 R30 2.83522 -0.00000 -0.00005 0.00001 -0.00004 2.83518 R31 2.07392 0.00000 0.00001 0.00001 0.00002 2.07394 R32 2.08628 -0.00001 0.00003 -0.00003 0.00000 2.08629 R33 2.88386 0.00000 0.00005 -0.00002 0.00003 2.88389 R34 2.30017 0.00000 0.00001 -0.00000 0.00000 2.30017 R35 2.05940 0.00000 0.00001 -0.00000 0.00001 2.05941 R36 2.06889 -0.00000 0.00002 -0.00001 0.00001 2.06890 R37 2.06503 -0.00000 -0.00003 0.00001 -0.00002 2.06501 A1 1.94994 -0.00000 -0.00001 0.00004 0.00003 1.94998 A2 1.94704 -0.00001 0.00010 -0.00016 -0.00005 1.94699 A3 1.92976 0.00001 -0.00002 0.00010 0.00007 1.92983 A4 1.85653 0.00001 -0.00018 0.00022 0.00004 1.85657 A5 1.88789 -0.00000 0.00034 -0.00012 0.00022 1.88811 A6 1.88966 -0.00001 -0.00024 -0.00008 -0.00032 1.88933 A7 2.18859 0.00000 -0.00010 0.00009 -0.00001 2.18858 A8 2.04128 0.00000 0.00012 -0.00007 0.00005 2.04133 A9 2.05302 -0.00000 -0.00002 -0.00001 -0.00003 2.05299 A10 2.11771 0.00000 0.00001 0.00000 0.00001 2.11772 A11 2.09832 -0.00000 -0.00003 0.00001 -0.00002 2.09830 A12 2.06704 -0.00000 0.00002 -0.00002 0.00001 2.06705 A13 2.09918 -0.00000 -0.00000 0.00000 -0.00000 2.09918 A14 2.08961 0.00000 -0.00003 0.00002 -0.00000 2.08961 A15 2.09438 -0.00000 0.00003 -0.00002 0.00000 2.09438 A16 2.07674 0.00000 -0.00001 0.00001 -0.00000 2.07674 A17 2.10149 -0.00000 0.00004 -0.00002 0.00002 2.10151 A18 2.10490 0.00000 -0.00003 0.00001 -0.00002 2.10489 A19 2.10108 0.00000 0.00002 -0.00001 0.00001 2.10109 A20 2.09086 -0.00000 -0.00003 0.00001 -0.00002 2.09084 A21 2.09119 -0.00000 0.00001 -0.00000 0.00000 2.09120 A22 2.11843 0.00000 -0.00001 0.00001 0.00001 2.11844 A23 2.02658 -0.00001 -0.00003 -0.00001 -0.00004 2.02653 A24 2.13790 0.00001 0.00004 -0.00001 0.00003 2.13793 A25 2.04063 -0.00002 0.00013 -0.00012 0.00001 2.04064 A26 2.18901 0.00001 -0.00017 0.00010 -0.00007 2.18894 A27 2.05343 0.00000 0.00003 0.00002 0.00006 2.05348 A28 2.11859 -0.00000 -0.00003 -0.00000 -0.00003 2.11856 A29 2.01993 -0.00000 0.00002 -0.00002 -0.00001 2.01992 A30 2.14463 0.00000 0.00001 0.00003 0.00004 2.14467 A31 2.10045 -0.00000 -0.00000 -0.00001 -0.00001 2.10044 A32 2.09195 0.00000 -0.00001 0.00001 -0.00000 2.09195 A33 2.09078 0.00000 0.00001 -0.00000 0.00001 2.09079 A34 2.07717 0.00000 0.00001 0.00001 0.00002 2.07718 A35 2.10505 0.00000 -0.00000 0.00000 -0.00000 2.10505 A36 2.10097 -0.00000 -0.00001 -0.00001 -0.00002 2.10096 A37 2.09860 -0.00000 -0.00001 0.00000 -0.00001 2.09860 A38 2.09400 -0.00000 0.00000 -0.00001 -0.00001 2.09399 A39 2.09058 0.00000 0.00000 0.00001 0.00001 2.09059 A40 2.11811 -0.00000 -0.00001 -0.00002 -0.00003 2.11808 A41 2.09677 0.00000 -0.00009 0.00006 -0.00004 2.09673 A42 2.06830 -0.00000 0.00010 -0.00004 0.00006 2.06836 A43 1.90329 -0.00000 0.00003 -0.00002 0.00001 1.90330 A44 1.86977 -0.00000 0.00010 -0.00003 0.00007 1.86984 A45 1.98078 0.00001 -0.00005 0.00002 -0.00003 1.98075 A46 1.90361 0.00000 -0.00007 0.00008 0.00001 1.90362 A47 1.93140 -0.00001 -0.00002 -0.00008 -0.00010 1.93130 A48 1.87258 0.00000 0.00001 0.00004 0.00005 1.87263 A49 2.04992 -0.00000 0.00003 -0.00002 0.00001 2.04993 A50 1.95094 -0.00000 0.00007 -0.00005 0.00002 1.95096 A51 1.84212 0.00000 -0.00005 0.00004 -0.00000 1.84211 A52 1.89039 0.00000 -0.00014 0.00007 -0.00006 1.89033 A53 1.89240 -0.00000 0.00007 -0.00001 0.00006 1.89246 A54 1.82327 -0.00000 0.00002 -0.00004 -0.00002 1.82325 A55 2.01617 -0.00000 -0.00002 0.00001 -0.00001 2.01616 A56 2.17599 0.00000 0.00005 -0.00001 0.00004 2.17603 A57 2.09099 -0.00000 -0.00003 -0.00000 -0.00004 2.09096 A58 1.92016 -0.00000 -0.00003 -0.00000 -0.00003 1.92012 A59 1.90544 -0.00000 -0.00010 -0.00003 -0.00012 1.90532 A60 1.93912 0.00000 0.00015 -0.00000 0.00015 1.93926 A61 1.90294 0.00000 -0.00014 0.00003 -0.00012 1.90282 A62 1.92616 0.00000 0.00004 0.00001 0.00006 1.92622 A63 1.86894 0.00000 0.00007 -0.00001 0.00006 1.86900 D1 -2.80728 -0.00001 0.00190 -0.00019 0.00171 -2.80557 D2 0.30770 -0.00001 0.00169 0.00020 0.00189 0.30959 D3 1.34736 -0.00000 0.00190 -0.00017 0.00173 1.34909 D4 -1.82085 0.00000 0.00168 0.00023 0.00191 -1.81894 D5 -0.67935 0.00000 0.00210 -0.00013 0.00197 -0.67738 D6 2.43562 0.00000 0.00189 0.00027 0.00215 2.43778 D7 -0.10049 0.00001 0.00231 0.00020 0.00251 -0.09798 D8 3.02412 0.00001 0.00245 0.00009 0.00255 3.02667 D9 2.02990 0.00001 0.00225 0.00030 0.00255 2.03245 D10 -1.12867 0.00001 0.00239 0.00020 0.00259 -1.12609 D11 -2.22776 0.00000 0.00243 0.00023 0.00267 -2.22510 D12 0.89685 0.00000 0.00258 0.00013 0.00270 0.89955 D13 -0.84346 0.00000 0.00034 0.00008 0.00041 -0.84305 D14 1.21448 0.00001 0.00033 0.00014 0.00047 1.21495 D15 -3.00513 0.00001 0.00037 0.00018 0.00056 -3.00458 D16 -2.98375 0.00000 0.00014 0.00004 0.00018 -2.98357 D17 -0.92581 0.00000 0.00012 0.00011 0.00023 -0.92557 D18 1.13777 0.00000 0.00017 0.00015 0.00032 1.13809 D19 1.29438 -0.00001 0.00030 -0.00011 0.00019 1.29457 D20 -2.93086 -0.00001 0.00028 -0.00005 0.00024 -2.93062 D21 -0.86729 -0.00001 0.00033 -0.00000 0.00033 -0.86696 D22 3.12594 0.00000 0.00008 0.00012 0.00019 3.12613 D23 0.00055 0.00000 0.00024 0.00019 0.00042 0.00097 D24 0.01112 -0.00000 0.00029 -0.00028 0.00001 0.01114 D25 -3.11427 0.00000 0.00045 -0.00021 0.00024 -3.11403 D26 -3.13891 -0.00000 -0.00015 -0.00008 -0.00024 -3.13914 D27 -0.02221 -0.00000 -0.00027 -0.00016 -0.00043 -0.02264 D28 -0.02181 0.00000 -0.00035 0.00028 -0.00007 -0.02188 D29 3.09489 -0.00000 -0.00047 0.00021 -0.00027 3.09463 D30 0.00511 0.00000 -0.00005 0.00008 0.00004 0.00515 D31 -3.13068 0.00000 0.00002 0.00010 0.00012 -3.13057 D32 3.13079 -0.00000 -0.00020 0.00002 -0.00019 3.13060 D33 -0.00501 -0.00000 -0.00014 0.00003 -0.00011 -0.00512 D34 -0.01099 0.00000 -0.00014 0.00011 -0.00003 -0.01102 D35 3.14141 0.00000 -0.00012 0.00009 -0.00003 3.14138 D36 3.12479 -0.00000 -0.00020 0.00010 -0.00011 3.12468 D37 -0.00600 -0.00000 -0.00018 0.00008 -0.00011 -0.00610 D38 0.00047 -0.00000 0.00008 -0.00010 -0.00003 0.00045 D39 -3.12973 0.00000 0.00016 -0.00007 0.00010 -3.12963 D40 3.13124 -0.00000 0.00006 -0.00009 -0.00003 3.13121 D41 0.00104 0.00000 0.00014 -0.00005 0.00009 0.00113 D42 0.01636 -0.00000 0.00018 -0.00010 0.00008 0.01643 D43 -3.09874 0.00000 0.00030 -0.00001 0.00029 -3.09845 D44 -3.13663 -0.00000 0.00009 -0.00014 -0.00004 -3.13668 D45 0.03146 0.00000 0.00022 -0.00005 0.00017 0.03162 D46 3.13076 -0.00000 -0.00011 -0.00006 -0.00017 3.13058 D47 -0.00167 0.00000 -0.00033 -0.00000 -0.00034 -0.00201 D48 0.00478 -0.00000 -0.00024 0.00003 -0.00021 0.00458 D49 -3.12764 0.00000 -0.00046 0.00009 -0.00037 -3.12801 D50 -3.12266 0.00000 -0.00000 0.00009 0.00009 -3.12257 D51 0.02343 0.00000 0.00029 0.00002 0.00031 0.02374 D52 0.00184 0.00000 0.00014 -0.00002 0.00013 0.00197 D53 -3.13526 0.00000 0.00044 -0.00009 0.00035 -3.13491 D54 -0.00762 -0.00000 0.00017 -0.00004 0.00013 -0.00749 D55 3.13765 0.00000 0.00007 0.00001 0.00008 3.13773 D56 3.12414 -0.00000 0.00041 -0.00010 0.00031 3.12444 D57 -0.01377 -0.00000 0.00031 -0.00006 0.00025 -0.01352 D58 0.00366 0.00000 0.00001 0.00002 0.00003 0.00369 D59 -3.13688 0.00000 -0.00011 0.00006 -0.00006 -3.13694 D60 3.14157 -0.00000 0.00010 -0.00002 0.00008 -3.14153 D61 0.00104 -0.00000 -0.00002 0.00001 -0.00001 0.00103 D62 0.00287 -0.00000 -0.00010 -0.00001 -0.00011 0.00276 D63 -3.14108 -0.00000 -0.00020 0.00003 -0.00017 -3.14125 D64 -3.13978 -0.00000 0.00002 -0.00004 -0.00002 -3.13980 D65 -0.00054 -0.00000 -0.00008 -0.00000 -0.00008 -0.00062 D66 -0.00569 -0.00000 0.00003 0.00000 0.00003 -0.00566 D67 3.13148 -0.00000 -0.00027 0.00008 -0.00019 3.13129 D68 3.13825 -0.00000 0.00012 -0.00003 0.00009 3.13834 D69 -0.00776 -0.00000 -0.00017 0.00004 -0.00013 -0.00789 D70 2.86965 -0.00000 -0.00042 0.00038 -0.00005 2.86961 D71 -1.21310 -0.00000 -0.00052 0.00041 -0.00011 -1.21321 D72 0.75874 -0.00000 -0.00049 0.00037 -0.00013 0.75862 D73 0.83315 0.00000 -0.00052 0.00038 -0.00014 0.83300 D74 3.03358 0.00000 -0.00062 0.00041 -0.00020 3.03338 D75 -1.27777 0.00000 -0.00059 0.00037 -0.00022 -1.27799 D76 -1.22292 0.00000 -0.00048 0.00033 -0.00015 -1.22306 D77 0.97752 0.00000 -0.00057 0.00036 -0.00021 0.97731 D78 2.94936 0.00000 -0.00055 0.00032 -0.00023 2.94913 D79 2.96570 -0.00000 0.00058 -0.00038 0.00020 2.96591 D80 -0.18470 -0.00000 0.00066 -0.00035 0.00031 -0.18440 D81 0.73586 0.00000 0.00058 -0.00035 0.00022 0.73608 D82 -2.41455 -0.00000 0.00065 -0.00033 0.00033 -2.41422 D83 -1.23297 0.00000 0.00059 -0.00034 0.00025 -1.23272 D84 1.89981 0.00000 0.00067 -0.00032 0.00035 1.90016 D85 2.89966 -0.00000 -0.00153 -0.00007 -0.00161 2.89805 D86 -1.29594 -0.00000 -0.00179 -0.00006 -0.00185 -1.29779 D87 0.76137 -0.00000 -0.00167 -0.00009 -0.00176 0.75961 D88 -0.23358 0.00000 -0.00161 -0.00010 -0.00170 -0.23528 D89 1.85401 -0.00000 -0.00186 -0.00008 -0.00195 1.85206 D90 -2.37187 -0.00000 -0.00174 -0.00011 -0.00186 -2.37372 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009923 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-5.844117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099062 -0.085387 -0.045406 2 8 0 -0.237781 -0.202969 1.279883 3 6 0 1.410323 -0.054687 -0.470713 4 6 0 1.899064 0.428975 -1.688348 5 6 0 3.264119 0.432502 -1.971704 6 6 0 4.175029 -0.056082 -1.040487 7 6 0 3.702214 -0.534462 0.180094 8 6 0 2.339973 -0.522912 0.460100 9 1 0 1.938468 -0.849855 1.412264 10 1 0 4.402774 -0.908581 0.921135 11 1 0 5.238129 -0.054547 -1.258886 12 1 0 3.615866 0.823792 -2.921700 13 1 0 1.216975 0.826096 -2.430813 14 6 0 -0.752117 -1.305869 -0.808111 15 6 0 -1.247562 -2.348387 -0.024502 16 6 0 -1.853201 -3.462708 -0.598988 17 6 0 -1.986222 -3.556491 -1.982118 18 6 0 -1.500978 -2.522579 -2.779016 19 6 0 -0.889459 -1.414838 -2.195742 20 1 0 -0.513276 -0.631031 -2.842983 21 1 0 -1.596737 -2.579375 -3.859307 22 1 0 -2.461464 -4.421173 -2.434242 23 1 0 -2.227159 -4.261950 0.034674 24 1 0 -1.136434 -2.225673 1.047491 25 6 0 -0.783933 1.244129 -0.560086 26 6 0 -2.179981 1.342630 0.028968 27 6 0 -2.864848 2.676010 -0.034196 28 6 0 -4.342566 2.674785 0.346975 29 1 0 -4.686348 3.695864 0.510858 30 1 0 -4.923373 2.229001 -0.467005 31 1 0 -4.518806 2.066649 1.237607 32 8 0 -2.322959 3.718514 -0.352177 33 1 0 -2.854914 0.587991 -0.394642 34 1 0 -2.074690 1.054225 1.089433 35 1 0 -0.182488 2.078439 -0.193687 36 1 0 -0.818878 1.322757 -1.651937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337706 0.000000 3 C 1.568462 2.408905 0.000000 4 C 2.637487 3.711584 1.398367 0.000000 5 C 3.910220 4.820783 2.434520 1.394158 0.000000 6 C 4.388497 4.987844 2.822808 2.415579 1.391272 7 C 3.834347 4.104021 2.430329 2.769591 2.399413 8 C 2.529003 2.723825 1.396387 2.390882 2.771378 9 H 2.619301 2.274213 2.111121 3.354214 3.853963 10 H 4.677432 4.707583 3.408979 3.855777 3.385787 11 H 5.473490 6.037629 3.908108 3.401115 2.154539 12 H 4.785432 5.792938 3.412254 2.150452 1.085968 13 H 2.872790 4.116376 2.157581 1.083608 2.134595 14 C 1.580435 2.416743 2.521000 3.288353 4.528359 15 C 2.537846 2.706270 3.539000 4.514796 5.646256 16 C 3.845745 4.094586 4.720344 5.514652 6.576015 17 C 4.400090 4.994378 5.107201 5.573661 6.593805 18 C 3.921466 4.842614 4.460317 4.632657 5.664839 19 C 2.648795 3.738085 3.180367 3.381265 4.551381 20 H 2.880233 4.154174 3.108066 2.876835 4.019819 21 H 4.796754 5.822829 5.186428 5.097437 6.021825 22 H 5.485119 6.044232 6.157304 6.564641 7.520267 23 H 4.688164 4.688656 5.584600 6.480686 7.497837 24 H 2.617516 2.225515 3.674792 4.873009 5.962072 25 C 1.581631 2.403718 2.551406 3.022570 4.363271 26 C 2.524874 2.779533 3.884902 4.519131 5.871052 27 C 3.908326 4.113004 5.091595 5.520891 6.808193 28 C 5.077385 5.099121 6.419841 6.938598 8.262309 29 H 5.970803 5.965069 7.224923 7.673117 8.945534 30 H 5.367319 5.560654 6.732827 7.160826 8.516253 31 H 5.080504 4.845630 6.524799 7.241011 8.575782 32 O 4.416955 4.731766 5.309283 5.516511 6.681032 33 H 2.858343 3.206094 4.314055 4.929429 6.320907 34 H 2.547485 2.234064 3.976060 4.888530 6.185465 35 H 2.170505 2.716485 2.676568 3.047557 4.213022 36 H 2.254318 3.355754 2.874367 2.861361 4.191142 6 7 8 9 10 6 C 0.000000 7 C 1.393635 0.000000 8 C 2.416014 1.390769 0.000000 9 H 3.412957 2.174516 1.083842 0.000000 10 H 2.150949 1.086227 2.148591 2.513456 0.000000 11 H 1.085302 2.158707 3.401998 4.319181 2.485896 12 H 2.150768 3.387246 3.857212 4.939434 4.288090 13 H 3.385459 3.852839 3.382060 4.254246 4.939026 14 C 5.088491 4.627384 3.432550 3.518133 5.451700 15 C 5.974227 5.275649 4.054332 3.802721 5.907078 16 C 6.938269 6.328051 5.229414 5.024827 6.926150 17 C 7.148465 6.794566 5.820910 5.852427 7.500639 18 C 6.428308 6.307309 5.407720 5.674030 7.151950 19 C 5.369346 5.244342 4.275308 4.618884 6.162706 20 H 5.055667 5.188321 4.366128 4.915899 6.197835 21 H 6.901162 6.969743 6.195482 6.578631 7.851007 22 H 8.064715 7.741590 6.828430 6.849039 8.409199 23 H 7.735199 7.005196 5.917776 5.558110 7.482440 24 H 6.105606 5.198566 3.915332 3.388356 5.695044 25 C 5.149043 4.882292 3.731220 3.960606 5.807763 26 C 6.594413 6.176288 4.908778 4.866428 7.014027 27 C 7.618190 7.312958 6.129240 6.131542 8.159673 28 C 9.051636 8.662886 7.409074 7.280749 9.468428 29 H 9.747194 9.400694 8.195720 8.084818 10.197126 30 H 9.398480 9.080541 7.822323 7.752152 9.937222 31 H 9.234634 8.687306 7.372462 7.087516 9.409928 32 O 7.546204 7.394175 6.355503 6.491764 8.262373 33 H 7.088868 6.677287 5.380664 5.320604 7.526290 34 H 6.695396 6.059987 4.729975 4.453669 6.770411 35 H 4.925567 4.696581 3.682020 3.956316 5.584777 36 H 5.216722 5.219759 4.224398 4.659671 6.234198 11 12 13 14 15 11 H 0.000000 12 H 2.483579 0.000000 13 H 4.280026 2.448602 0.000000 14 C 6.136127 5.299244 3.325020 0.000000 15 C 6.989248 6.489176 4.684188 1.395117 0.000000 16 C 7.895440 7.326647 5.583493 2.430652 1.392315 17 C 8.060888 7.173081 5.446913 2.822518 2.416070 18 C 7.336043 6.115607 4.326908 2.434264 2.771625 19 C 6.346292 5.082955 3.084494 1.398663 2.390405 20 H 5.993359 4.378643 2.299319 2.157118 3.381172 21 H 7.736429 6.295386 4.642715 3.412477 3.857591 22 H 8.929312 8.042464 6.408179 3.907850 3.402476 23 H 8.666375 8.291312 6.620339 3.409464 2.150542 24 H 7.118161 6.902034 5.191380 2.106418 1.084702 25 C 6.200009 5.011201 2.770922 2.562230 3.661691 26 C 7.657612 6.524375 4.225712 3.123146 3.807345 27 C 8.637941 7.332669 5.082050 4.573613 5.278283 28 C 10.090478 8.800400 6.483999 5.483717 5.911793 29 H 10.756059 9.431755 7.192928 6.498860 6.974585 30 H 10.444989 8.995485 6.597618 5.478233 5.887264 31 H 10.292217 9.220488 6.920654 5.454061 5.637952 32 O 8.498715 7.088829 5.021747 5.283923 6.170181 33 H 8.164381 6.950728 4.558834 2.859968 3.367922 34 H 7.760238 6.965968 4.824856 3.304529 3.674610 35 H 5.921770 4.841868 2.920889 3.486479 4.556292 36 H 6.224049 4.639851 2.235625 2.761553 4.038517 16 17 18 19 20 16 C 0.000000 17 C 1.392673 0.000000 18 C 2.400088 1.392653 0.000000 19 C 2.769872 2.415617 1.393289 0.000000 20 H 3.853480 3.386588 2.134854 1.083876 0.000000 21 H 3.387584 2.151811 1.086013 2.150311 2.450071 22 H 2.157961 1.085332 2.155473 3.400902 4.281085 23 H 1.086352 2.150156 3.386680 3.856195 4.939825 24 H 2.180574 3.416394 3.855282 3.352165 4.250529 25 C 4.826921 5.149139 4.430112 3.123558 2.966665 26 C 4.857200 5.299378 4.825522 3.770731 3.862816 27 C 6.247101 6.588661 6.034857 5.030852 4.935149 28 C 6.690336 7.057325 6.697688 5.925738 5.980611 29 H 7.778409 8.130331 7.722622 6.918188 6.883662 30 H 6.468302 6.662908 6.295689 5.704258 5.768363 31 H 6.407209 6.957034 6.804525 6.089400 6.322417 32 O 7.200801 7.462962 6.746587 5.639588 5.328941 33 H 4.177720 4.522327 4.146568 3.334411 3.600508 34 H 4.827267 5.540845 5.299770 4.277080 4.554338 35 H 5.801712 6.180970 5.439826 4.087911 3.803869 36 H 5.007914 5.027801 4.064748 2.791976 2.308522 21 22 23 24 25 21 H 0.000000 22 H 2.484106 0.000000 23 H 4.288540 2.485115 0.000000 24 H 4.941017 4.324164 2.522281 0.000000 25 C 5.115144 6.198566 5.723071 3.840324 0.000000 26 C 5.553466 6.274398 5.604782 3.854759 1.518432 27 C 6.622586 7.502862 6.967544 5.308857 2.580125 28 C 7.269015 7.850244 7.258841 5.897838 3.941243 29 H 8.247585 8.916839 8.342732 6.924917 4.731465 30 H 6.759786 7.359065 7.046538 6.039762 4.256008 31 H 7.490164 7.733496 6.837387 5.468146 4.225815 32 O 7.245051 8.402897 7.990409 6.220954 2.921370 33 H 4.859950 5.422775 4.909207 3.598559 2.178727 34 H 6.158045 6.522719 5.421944 3.411717 2.103100 35 H 6.093612 7.242844 6.665835 4.579948 1.091814 36 H 4.550185 6.025183 6.001405 4.469800 1.095237 26 27 28 29 30 26 C 0.000000 27 C 1.500311 0.000000 28 C 2.559792 1.526088 0.000000 29 H 3.471571 2.157557 1.089792 0.000000 30 H 2.925379 2.150504 1.094817 1.778788 0.000000 31 H 2.730405 2.173564 1.092755 1.791808 1.759469 32 O 2.410505 1.217197 2.378444 2.516138 2.998998 33 H 1.097480 2.118925 2.667923 3.719269 2.641339 34 H 1.104016 2.125342 2.884566 3.759490 3.452187 35 H 2.140320 2.752741 4.237239 4.837066 4.751144 36 H 2.162969 2.938430 4.270831 5.026593 4.367175 31 32 33 34 35 31 H 0.000000 32 O 3.174557 0.000000 33 H 2.760291 3.175682 0.000000 34 H 2.649653 3.039459 1.740289 0.000000 35 H 4.566442 2.701218 3.066543 2.505163 0.000000 36 H 4.753136 3.113083 2.503221 3.027257 1.761404 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116123 -0.238924 0.554960 2 8 0 0.125014 -0.370822 1.864126 3 6 0 -1.538430 -0.776133 0.169577 4 6 0 -1.947478 -1.133622 -1.118955 5 6 0 -3.230895 -1.620212 -1.363388 6 6 0 -4.140561 -1.754957 -0.319363 7 6 0 -3.743735 -1.409185 0.971059 8 6 0 -2.457536 -0.936396 1.208546 9 1 0 -2.100374 -0.694736 2.202905 10 1 0 -4.439729 -1.519752 1.797653 11 1 0 -5.140272 -2.133336 -0.507219 12 1 0 -3.517613 -1.899701 -2.372845 13 1 0 -1.259788 -1.050593 -1.952259 14 6 0 -0.075629 1.276114 0.106858 15 6 0 0.073935 2.229115 1.114714 16 6 0 0.134128 3.589273 0.823357 17 6 0 0.054271 4.030632 -0.495113 18 6 0 -0.090828 3.092295 -1.513913 19 6 0 -0.157869 1.733703 -1.212273 20 1 0 -0.280664 1.028523 -2.026172 21 1 0 -0.154368 3.419126 -2.547629 22 1 0 0.105061 5.089586 -0.727453 23 1 0 0.247357 4.310287 1.628017 24 1 0 0.147588 1.839320 2.124275 25 6 0 0.957751 -1.034508 -0.290852 26 6 0 2.345223 -0.693646 0.223315 27 6 0 3.474728 -1.592145 -0.186384 28 6 0 4.873989 -1.084099 0.149624 29 1 0 5.598851 -1.891170 0.045419 30 1 0 5.138183 -0.275895 -0.540036 31 1 0 4.909906 -0.668792 1.159744 32 8 0 3.338454 -2.666291 -0.742451 33 1 0 2.624459 0.340979 -0.013413 34 1 0 2.265733 -0.712799 1.324299 35 1 0 0.769434 -2.098022 -0.131066 36 1 0 0.888853 -0.849935 -1.368224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4146840 0.2897286 0.2053563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0427249391 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.23D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.68D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000144 -0.000121 0.000144 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760095593 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.000004194 -0.000013426 0.000023098 2 8 0.000009955 0.000001031 -0.000017986 3 6 -0.000000325 -0.000001849 0.000011840 4 6 0.000010684 0.000003353 -0.000006297 5 6 -0.000014099 0.000005524 -0.000003033 6 6 0.000001680 -0.000011113 0.000013658 7 6 0.000015417 0.000006144 -0.000006183 8 6 -0.000018125 0.000008185 -0.000001512 9 1 -0.000000187 -0.000004827 -0.000000154 10 1 -0.000001225 -0.000001273 0.000001136 11 1 0.000000644 0.000000862 -0.000000164 12 1 0.000001417 -0.000002050 0.000000585 13 1 0.000001212 0.000000594 0.000000905 14 6 -0.000011715 -0.000005750 -0.000004465 15 6 0.000002117 0.000002538 0.000001913 16 6 -0.000000518 -0.000001393 -0.000003459 17 6 -0.000000927 -0.000000602 0.000002182 18 6 -0.000000701 0.000001504 -0.000002034 19 6 0.000003211 0.000001134 0.000000617 20 1 -0.000000799 -0.000004501 0.000000007 21 1 -0.000000268 -0.000001258 -0.000000622 22 1 -0.000001074 0.000000435 -0.000001090 23 1 -0.000001170 -0.000000147 -0.000000630 24 1 0.000000061 0.000003039 -0.000000429 25 6 -0.000002828 0.000011643 -0.000011562 26 6 0.000007163 -0.000000770 0.000007184 27 6 -0.000004402 0.000003613 -0.000000455 28 6 0.000001562 0.000003516 -0.000000675 29 1 0.000000404 0.000000409 -0.000000090 30 1 0.000001634 0.000000333 -0.000001360 31 1 -0.000000642 -0.000000819 -0.000001237 32 8 0.000000933 -0.000001632 0.000000614 33 1 0.000004092 -0.000003470 0.000002348 34 1 -0.000006945 0.000003304 -0.000003709 35 1 -0.000000659 -0.000002867 0.000001317 36 1 0.000000229 0.000000586 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023098 RMS 0.000005776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019006 RMS 0.000003553 Search for a local minimum. Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.12D-08 DEPred=-5.84D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.23D-03 DXMaxT set to 1.08D-01 ITU= 0 0 -1 0 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00062 0.00066 0.00293 0.00520 0.00537 Eigenvalues --- 0.00560 0.01393 0.01479 0.01911 0.02121 Eigenvalues --- 0.02171 0.02192 0.02202 0.02205 0.02213 Eigenvalues --- 0.02219 0.02227 0.02238 0.02242 0.02242 Eigenvalues --- 0.02250 0.02261 0.02320 0.02496 0.02799 Eigenvalues --- 0.03617 0.03849 0.04984 0.05310 0.06645 Eigenvalues --- 0.06927 0.07335 0.07609 0.07710 0.09652 Eigenvalues --- 0.10229 0.11603 0.13484 0.14011 0.15460 Eigenvalues --- 0.15918 0.15985 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16008 0.16013 0.16028 0.16057 Eigenvalues --- 0.16122 0.18049 0.20943 0.21079 0.21980 Eigenvalues --- 0.21995 0.22020 0.22119 0.22610 0.23404 Eigenvalues --- 0.23542 0.24770 0.24990 0.25678 0.26336 Eigenvalues --- 0.27257 0.28736 0.29152 0.30674 0.30824 Eigenvalues --- 0.31442 0.33954 0.34335 0.34366 0.34423 Eigenvalues --- 0.34717 0.34885 0.35018 0.35544 0.35573 Eigenvalues --- 0.35581 0.35591 0.35608 0.35620 0.35653 Eigenvalues --- 0.35752 0.36116 0.36238 0.40559 0.42447 Eigenvalues --- 0.42641 0.42894 0.42970 0.43923 0.46381 Eigenvalues --- 0.46965 0.47159 0.47259 0.47489 0.47879 Eigenvalues --- 0.48470 1.00093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.23373357D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35839 -0.19873 -0.06784 -0.09183 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104586 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52790 -0.00002 0.00003 -0.00005 -0.00002 2.52788 R2 2.96396 -0.00000 -0.00013 0.00002 -0.00011 2.96385 R3 2.98659 0.00001 0.00006 0.00000 0.00007 2.98666 R4 2.98885 0.00001 0.00001 0.00003 0.00003 2.98888 R5 2.64253 0.00001 0.00001 0.00001 0.00002 2.64255 R6 2.63879 -0.00001 0.00002 -0.00002 0.00000 2.63879 R7 2.63458 -0.00001 0.00001 -0.00002 -0.00001 2.63457 R8 2.04772 -0.00000 0.00000 -0.00000 0.00000 2.04772 R9 2.62912 0.00001 -0.00001 0.00002 0.00001 2.62913 R10 2.05218 -0.00000 -0.00000 -0.00000 -0.00000 2.05218 R11 2.63359 -0.00001 0.00001 -0.00002 -0.00001 2.63358 R12 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R13 2.62817 0.00001 -0.00003 0.00002 -0.00000 2.62817 R14 2.05267 -0.00000 0.00000 -0.00000 -0.00000 2.05267 R15 2.04817 0.00000 -0.00000 0.00000 0.00000 2.04817 R16 2.63639 -0.00000 -0.00002 0.00000 -0.00002 2.63637 R17 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R18 2.63109 0.00000 0.00002 -0.00000 0.00002 2.63111 R19 2.04979 0.00000 0.00001 0.00000 0.00001 2.04980 R20 2.63177 -0.00000 -0.00002 0.00000 -0.00001 2.63176 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R22 2.63173 0.00000 0.00002 -0.00000 0.00002 2.63175 R23 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05098 R24 2.63293 0.00000 -0.00002 0.00001 -0.00001 2.63292 R25 2.05227 0.00000 -0.00000 0.00000 0.00000 2.05227 R26 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R27 2.86942 0.00000 -0.00001 0.00000 -0.00001 2.86941 R28 2.06323 -0.00000 0.00001 -0.00000 0.00001 2.06324 R29 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R30 2.83518 0.00000 -0.00002 0.00001 -0.00001 2.83517 R31 2.07394 -0.00000 0.00001 -0.00000 0.00001 2.07394 R32 2.08629 -0.00000 0.00000 -0.00002 -0.00002 2.08627 R33 2.88389 -0.00000 0.00002 -0.00001 0.00001 2.88389 R34 2.30017 -0.00000 0.00000 -0.00000 -0.00000 2.30017 R35 2.05941 -0.00000 0.00000 -0.00000 0.00000 2.05941 R36 2.06890 -0.00000 0.00001 -0.00000 0.00001 2.06891 R37 2.06501 0.00000 -0.00001 0.00000 -0.00001 2.06500 A1 1.94998 -0.00001 0.00001 -0.00008 -0.00008 1.94990 A2 1.94699 -0.00000 -0.00000 0.00004 0.00004 1.94703 A3 1.92983 0.00001 0.00002 0.00001 0.00002 1.92986 A4 1.85657 0.00001 -0.00000 0.00009 0.00009 1.85666 A5 1.88811 -0.00001 0.00013 -0.00007 0.00005 1.88816 A6 1.88933 -0.00000 -0.00015 0.00002 -0.00012 1.88921 A7 2.18858 0.00001 -0.00001 0.00001 0.00000 2.18858 A8 2.04133 -0.00001 0.00003 -0.00002 0.00001 2.04133 A9 2.05299 0.00000 -0.00001 0.00001 -0.00001 2.05298 A10 2.11772 -0.00000 0.00001 -0.00001 -0.00000 2.11772 A11 2.09830 0.00000 -0.00001 0.00000 -0.00001 2.09829 A12 2.06705 -0.00000 0.00001 0.00001 0.00001 2.06706 A13 2.09918 0.00000 -0.00000 0.00000 0.00000 2.09918 A14 2.08961 0.00000 -0.00000 0.00001 0.00000 2.08961 A15 2.09438 -0.00000 0.00000 -0.00001 -0.00001 2.09437 A16 2.07674 0.00000 -0.00000 0.00000 -0.00000 2.07674 A17 2.10151 -0.00000 0.00001 -0.00002 -0.00000 2.10151 A18 2.10489 0.00000 -0.00001 0.00001 0.00000 2.10489 A19 2.10109 -0.00000 0.00001 -0.00001 -0.00000 2.10109 A20 2.09084 0.00000 -0.00001 0.00002 0.00001 2.09085 A21 2.09120 -0.00000 0.00000 -0.00001 -0.00000 2.09119 A22 2.11844 0.00000 0.00000 0.00000 0.00001 2.11845 A23 2.02653 0.00000 -0.00002 0.00003 0.00002 2.02655 A24 2.13793 -0.00000 0.00001 -0.00004 -0.00003 2.13790 A25 2.04064 -0.00001 0.00002 -0.00001 0.00001 2.04065 A26 2.18894 0.00001 -0.00005 0.00001 -0.00003 2.18891 A27 2.05348 -0.00000 0.00002 0.00000 0.00002 2.05350 A28 2.11856 0.00000 -0.00001 0.00000 -0.00001 2.11855 A29 2.01992 -0.00000 -0.00000 -0.00002 -0.00003 2.01990 A30 2.14467 0.00000 0.00002 0.00002 0.00004 2.14470 A31 2.10044 0.00000 -0.00000 0.00000 -0.00000 2.10044 A32 2.09195 0.00000 -0.00000 0.00001 0.00000 2.09195 A33 2.09079 -0.00000 0.00001 -0.00001 -0.00000 2.09079 A34 2.07718 -0.00000 0.00001 0.00000 0.00001 2.07719 A35 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A36 2.10096 -0.00000 -0.00001 -0.00000 -0.00001 2.10095 A37 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A38 2.09399 -0.00000 -0.00000 -0.00001 -0.00001 2.09398 A39 2.09059 0.00000 0.00001 0.00001 0.00001 2.09061 A40 2.11808 0.00000 -0.00001 -0.00000 -0.00001 2.11807 A41 2.09673 0.00000 -0.00002 0.00001 -0.00001 2.09672 A42 2.06836 -0.00000 0.00003 -0.00001 0.00002 2.06838 A43 1.90330 0.00000 0.00000 0.00002 0.00002 1.90332 A44 1.86984 -0.00000 0.00004 -0.00003 0.00001 1.86985 A45 1.98075 -0.00000 -0.00001 0.00001 -0.00000 1.98075 A46 1.90362 -0.00000 -0.00001 -0.00001 -0.00002 1.90360 A47 1.93130 -0.00000 -0.00004 0.00000 -0.00004 1.93126 A48 1.87263 0.00000 0.00002 0.00001 0.00003 1.87265 A49 2.04993 -0.00000 0.00001 -0.00002 -0.00001 2.04992 A50 1.95096 -0.00000 0.00002 -0.00005 -0.00003 1.95093 A51 1.84211 0.00001 -0.00001 0.00009 0.00008 1.84220 A52 1.89033 0.00001 -0.00004 0.00004 0.00000 1.89033 A53 1.89246 -0.00000 0.00003 -0.00003 -0.00000 1.89246 A54 1.82325 -0.00000 -0.00001 -0.00004 -0.00005 1.82320 A55 2.01616 0.00000 -0.00000 0.00002 0.00001 2.01617 A56 2.17603 -0.00000 0.00002 -0.00002 0.00000 2.17604 A57 2.09096 0.00000 -0.00002 0.00000 -0.00002 2.09094 A58 1.92012 0.00000 -0.00002 0.00001 -0.00001 1.92012 A59 1.90532 -0.00000 -0.00007 -0.00002 -0.00009 1.90523 A60 1.93926 0.00000 0.00008 0.00000 0.00008 1.93935 A61 1.90282 0.00000 -0.00007 0.00001 -0.00006 1.90276 A62 1.92622 0.00000 0.00003 0.00001 0.00004 1.92625 A63 1.86900 0.00000 0.00004 -0.00001 0.00003 1.86903 D1 -2.80557 0.00000 0.00090 0.00015 0.00105 -2.80452 D2 0.30959 0.00000 0.00092 -0.00005 0.00088 0.31046 D3 1.34909 0.00000 0.00090 0.00009 0.00099 1.35008 D4 -1.81894 -0.00000 0.00093 -0.00011 0.00082 -1.81813 D5 -0.67738 0.00000 0.00101 0.00006 0.00107 -0.67631 D6 2.43778 -0.00000 0.00104 -0.00014 0.00089 2.43867 D7 -0.09798 0.00000 0.00118 0.00007 0.00125 -0.09673 D8 3.02667 0.00000 0.00120 0.00006 0.00126 3.02794 D9 2.03245 0.00000 0.00119 0.00005 0.00124 2.03369 D10 -1.12609 0.00000 0.00121 0.00004 0.00125 -1.12483 D11 -2.22510 -0.00000 0.00126 0.00002 0.00128 -2.22381 D12 0.89955 -0.00000 0.00128 0.00001 0.00129 0.90085 D13 -0.84305 -0.00000 0.00020 -0.00007 0.00013 -0.84292 D14 1.21495 -0.00000 0.00022 -0.00009 0.00013 1.21507 D15 -3.00458 -0.00000 0.00026 -0.00009 0.00016 -3.00441 D16 -2.98357 0.00001 0.00010 0.00008 0.00017 -2.98339 D17 -0.92557 0.00001 0.00011 0.00006 0.00017 -0.92540 D18 1.13809 0.00001 0.00015 0.00005 0.00021 1.13830 D19 1.29457 -0.00000 0.00011 -0.00000 0.00011 1.29468 D20 -2.93062 -0.00000 0.00013 -0.00002 0.00010 -2.93052 D21 -0.86696 -0.00000 0.00017 -0.00003 0.00014 -0.86682 D22 3.12613 -0.00000 0.00007 -0.00018 -0.00011 3.12602 D23 0.00097 -0.00000 0.00018 -0.00022 -0.00005 0.00092 D24 0.01114 0.00000 0.00005 0.00002 0.00007 0.01120 D25 -3.11403 0.00000 0.00015 -0.00002 0.00013 -3.11390 D26 -3.13914 0.00000 -0.00010 0.00020 0.00010 -3.13905 D27 -0.02264 0.00000 -0.00018 0.00028 0.00010 -0.02254 D28 -0.02188 -0.00000 -0.00008 0.00002 -0.00006 -0.02194 D29 3.09463 0.00000 -0.00016 0.00010 -0.00006 3.09457 D30 0.00515 -0.00000 0.00000 -0.00002 -0.00002 0.00513 D31 -3.13057 -0.00000 0.00004 -0.00005 -0.00000 -3.13057 D32 3.13060 -0.00000 -0.00010 0.00002 -0.00008 3.13052 D33 -0.00512 -0.00000 -0.00006 -0.00001 -0.00006 -0.00518 D34 -0.01102 -0.00000 -0.00003 -0.00001 -0.00004 -0.01106 D35 3.14138 0.00000 -0.00002 0.00003 0.00001 3.14139 D36 3.12468 -0.00000 -0.00007 0.00002 -0.00005 3.12463 D37 -0.00610 0.00000 -0.00006 0.00006 -0.00001 -0.00611 D38 0.00045 0.00000 0.00000 0.00005 0.00005 0.00049 D39 -3.12963 -0.00000 0.00006 -0.00003 0.00002 -3.12961 D40 3.13121 0.00000 -0.00000 0.00000 -0.00000 3.13121 D41 0.00113 -0.00000 0.00005 -0.00008 -0.00003 0.00110 D42 0.01643 -0.00000 0.00005 -0.00005 0.00001 0.01644 D43 -3.09845 -0.00000 0.00014 -0.00013 0.00001 -3.09845 D44 -3.13668 0.00000 -0.00000 0.00003 0.00003 -3.13665 D45 0.03162 -0.00000 0.00008 -0.00005 0.00003 0.03165 D46 3.13058 -0.00000 -0.00008 -0.00004 -0.00012 3.13047 D47 -0.00201 -0.00000 -0.00016 -0.00000 -0.00017 -0.00217 D48 0.00458 -0.00000 -0.00010 -0.00003 -0.00013 0.00445 D49 -3.12801 0.00000 -0.00018 0.00001 -0.00018 -3.12819 D50 -3.12257 0.00000 0.00003 0.00005 0.00008 -3.12248 D51 0.02374 0.00000 0.00015 0.00001 0.00016 0.02390 D52 0.00197 0.00000 0.00006 0.00004 0.00010 0.00207 D53 -3.13491 0.00000 0.00018 -0.00000 0.00017 -3.13474 D54 -0.00749 0.00000 0.00007 0.00000 0.00007 -0.00742 D55 3.13773 0.00000 0.00004 0.00002 0.00005 3.13778 D56 3.12444 -0.00000 0.00016 -0.00003 0.00012 3.12457 D57 -0.01352 -0.00000 0.00013 -0.00002 0.00010 -0.01342 D58 0.00369 0.00000 0.00001 0.00002 0.00002 0.00372 D59 -3.13694 0.00000 -0.00003 0.00002 -0.00002 -3.13695 D60 -3.14153 -0.00000 0.00004 0.00000 0.00004 -3.14148 D61 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D62 0.00276 -0.00000 -0.00005 -0.00001 -0.00006 0.00270 D63 -3.14125 -0.00000 -0.00008 -0.00000 -0.00009 -3.14134 D64 -3.13980 -0.00000 -0.00000 -0.00001 -0.00001 -3.13981 D65 -0.00062 -0.00000 -0.00004 -0.00001 -0.00005 -0.00067 D66 -0.00566 -0.00000 0.00001 -0.00002 -0.00001 -0.00567 D67 3.13129 -0.00000 -0.00010 0.00002 -0.00008 3.13121 D68 3.13834 -0.00000 0.00005 -0.00002 0.00003 3.13837 D69 -0.00789 -0.00000 -0.00007 0.00002 -0.00005 -0.00794 D70 2.86961 -0.00000 -0.00007 0.00030 0.00023 2.86983 D71 -1.21321 0.00000 -0.00010 0.00030 0.00019 -1.21301 D72 0.75862 0.00000 -0.00011 0.00028 0.00017 0.75878 D73 0.83300 0.00000 -0.00011 0.00033 0.00021 0.83321 D74 3.03338 0.00000 -0.00015 0.00033 0.00018 3.03355 D75 -1.27799 0.00000 -0.00015 0.00031 0.00015 -1.27783 D76 -1.22306 -0.00000 -0.00011 0.00032 0.00021 -1.22285 D77 0.97731 0.00000 -0.00015 0.00032 0.00018 0.97749 D78 2.94913 0.00000 -0.00015 0.00030 0.00015 2.94928 D79 2.96591 -0.00000 0.00014 -0.00034 -0.00020 2.96571 D80 -0.18440 -0.00000 0.00020 -0.00034 -0.00014 -0.18454 D81 0.73608 -0.00000 0.00015 -0.00030 -0.00015 0.73593 D82 -2.41422 -0.00000 0.00020 -0.00030 -0.00010 -2.41432 D83 -1.23272 0.00000 0.00016 -0.00025 -0.00009 -1.23281 D84 1.90016 0.00000 0.00022 -0.00026 -0.00004 1.90012 D85 2.89805 -0.00000 -0.00089 -0.00008 -0.00097 2.89708 D86 -1.29779 -0.00000 -0.00102 -0.00007 -0.00109 -1.29888 D87 0.75961 -0.00000 -0.00097 -0.00010 -0.00107 0.75855 D88 -0.23528 -0.00000 -0.00094 -0.00008 -0.00102 -0.23630 D89 1.85206 -0.00000 -0.00108 -0.00007 -0.00115 1.85091 D90 -2.37372 -0.00000 -0.00102 -0.00009 -0.00112 -2.37484 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004687 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-1.606823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098838 -0.085405 -0.045436 2 8 0 -0.237329 -0.202876 1.279876 3 6 0 1.410451 -0.054604 -0.470863 4 6 0 1.899157 0.430085 -1.688116 5 6 0 3.264187 0.433728 -1.971563 6 6 0 4.175123 -0.055748 -1.040832 7 6 0 3.702358 -0.535091 0.179387 8 6 0 2.340137 -0.523660 0.459497 9 1 0 1.938697 -0.851353 1.411433 10 1 0 4.402932 -0.909897 0.920065 11 1 0 5.238206 -0.054116 -1.259309 12 1 0 3.615911 0.825815 -2.921238 13 1 0 1.217049 0.827976 -2.430153 14 6 0 -0.752003 -1.305965 -0.807995 15 6 0 -1.248698 -2.347744 -0.024212 16 6 0 -1.854647 -3.461968 -0.598583 17 6 0 -1.986634 -3.556403 -1.981760 18 6 0 -1.500024 -2.523260 -2.778841 19 6 0 -0.888247 -1.415611 -2.195681 20 1 0 -0.510919 -0.632446 -2.843032 21 1 0 -1.594899 -2.580625 -3.859180 22 1 0 -2.462093 -4.421008 -2.433802 23 1 0 -2.229639 -4.260623 0.035210 24 1 0 -1.138218 -2.224542 1.047796 25 6 0 -0.783963 1.243979 -0.560176 26 6 0 -2.179870 1.342492 0.029202 27 6 0 -2.864948 2.675741 -0.034309 28 6 0 -4.342639 2.674416 0.346982 29 1 0 -4.686303 3.695429 0.511534 30 1 0 -4.923491 2.229306 -0.467338 31 1 0 -4.518968 2.065679 1.237178 32 8 0 -2.323267 3.718227 -0.352703 33 1 0 -2.854782 0.587591 -0.393982 34 1 0 -2.074359 1.054473 1.089741 35 1 0 -0.182504 2.078415 -0.194077 36 1 0 -0.819223 1.322395 -1.652034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337696 0.000000 3 C 1.568404 2.408786 0.000000 4 C 2.637445 3.711360 1.398379 0.000000 5 C 3.910166 4.820553 2.434524 1.394153 0.000000 6 C 4.388444 4.987692 2.822814 2.415581 1.391277 7 C 3.834299 4.103970 2.430335 2.769596 2.399414 8 C 2.528957 2.723830 1.396388 2.390886 2.771374 9 H 2.619292 2.274405 2.111135 3.354229 3.853961 10 H 4.677383 4.707586 3.408981 3.855782 3.385791 11 H 5.473437 6.037472 3.908114 3.401114 2.154542 12 H 4.785386 5.792670 3.412261 2.150450 1.085967 13 H 2.872751 4.116089 2.157584 1.083609 2.134599 14 C 1.580471 2.416795 2.521065 3.288941 4.528820 15 C 2.537875 2.706284 3.539642 4.515961 5.647556 16 C 3.845779 4.094632 4.720944 5.515996 6.577536 17 C 4.400108 4.994445 5.107405 5.574736 6.594874 18 C 3.921475 4.842703 4.460033 4.633181 5.665085 19 C 2.648806 3.738171 3.179835 3.381396 4.551153 20 H 2.880210 4.154246 3.106888 2.875982 4.018409 21 H 4.796767 5.822937 5.185905 5.097679 6.021640 22 H 5.485137 6.044305 6.157533 6.565795 7.521464 23 H 4.688205 4.688689 5.585424 6.482249 7.499746 24 H 2.617513 2.225442 3.675686 4.874208 5.963564 25 C 1.581650 2.403745 2.551421 3.022219 4.363031 26 C 2.524906 2.779535 3.884887 4.518864 5.870832 27 C 3.908377 4.113138 5.091601 5.520394 6.807780 28 C 5.077445 5.099282 6.419849 6.938203 8.261969 29 H 5.970742 5.964940 7.224837 7.672628 8.945097 30 H 5.367789 5.561329 6.733133 7.160728 8.516153 31 H 5.080335 4.845678 6.524646 7.240500 8.575358 32 O 4.417025 4.731966 5.309319 5.515802 6.680441 33 H 2.858258 3.205886 4.313994 4.929456 6.320935 34 H 2.547671 2.234225 3.976108 4.888270 6.185222 35 H 2.170533 2.716585 2.676544 3.046713 4.212378 36 H 2.254332 3.355764 2.874498 2.861313 4.191189 6 7 8 9 10 6 C 0.000000 7 C 1.393632 0.000000 8 C 2.416010 1.390769 0.000000 9 H 3.412945 2.174502 1.083844 0.000000 10 H 2.150950 1.086227 2.148587 2.513429 0.000000 11 H 1.085302 2.158706 3.401995 4.319168 2.485903 12 H 2.150767 3.387242 3.857208 4.939431 4.288089 13 H 3.385467 3.852844 3.382059 4.254257 4.939030 14 C 5.088598 4.627148 3.432181 3.517442 5.451277 15 C 5.975333 5.276374 4.054750 3.802598 5.907622 16 C 6.939456 6.328677 5.229665 5.024433 6.926519 17 C 7.148929 6.794373 5.820499 5.851433 7.500076 18 C 6.427798 6.306243 5.406669 5.672607 7.150507 19 C 5.368484 5.243082 4.274109 4.617496 6.161185 20 H 5.053662 5.186154 4.364293 4.914165 6.195468 21 H 6.900091 6.968154 6.194077 6.576933 7.848981 22 H 8.065266 7.741419 6.828024 6.848009 8.408621 23 H 7.736913 7.006352 5.918426 5.558069 7.483404 24 H 6.107178 5.199956 3.916381 3.388994 5.696398 25 C 5.149064 4.882532 3.731525 3.961128 5.808113 26 C 6.594390 6.176445 4.908985 4.866838 7.014283 27 C 7.618184 7.313317 6.129675 6.132338 8.160252 28 C 9.051635 8.663198 7.409443 7.281435 9.468936 29 H 9.747105 9.400918 8.195992 8.085399 10.197555 30 H 9.398678 9.081047 7.822923 7.753055 9.937890 31 H 9.234554 8.687526 7.372705 7.088080 9.410362 32 O 7.546223 7.394727 6.356147 6.492887 8.263246 33 H 7.088856 6.677219 5.380566 5.320482 7.526195 34 H 6.695369 6.060191 4.730273 4.454243 6.770734 35 H 4.925501 4.697025 3.682618 3.957360 5.585477 36 H 5.216928 5.220062 4.224694 4.660057 6.234559 11 12 13 14 15 11 H 0.000000 12 H 2.483572 0.000000 13 H 4.280032 2.448613 0.000000 14 C 6.136238 5.299901 3.325999 0.000000 15 C 6.990431 6.490659 4.685473 1.395107 0.000000 16 C 7.896745 7.328493 5.585122 2.430643 1.392326 17 C 8.061406 7.174605 5.448616 2.822500 2.416071 18 C 7.335489 6.116320 4.328377 2.434251 2.771633 19 C 6.345383 5.083095 3.085600 1.398663 2.390413 20 H 5.991251 4.377598 2.299820 2.157111 3.381170 21 H 7.735238 6.295722 4.644107 3.412472 3.857599 22 H 8.929938 8.044183 6.409987 3.907832 3.402481 23 H 8.668287 8.293545 6.622047 3.409458 2.150554 24 H 7.119850 6.903596 5.192425 2.106396 1.084706 25 C 6.200029 5.010825 2.770184 2.562158 3.661108 26 C 7.657586 6.524042 4.225187 3.123143 3.806280 27 C 8.637931 7.331993 5.081043 4.573522 5.277098 28 C 10.090474 8.799835 6.483205 5.483618 5.910359 29 H 10.755969 9.431085 7.192036 6.498755 6.973098 30 H 10.445158 8.995154 6.597166 5.478640 5.886411 31 H 10.292153 9.219866 6.919762 5.453506 5.635961 32 O 8.498729 7.087825 5.020278 5.283812 6.169165 33 H 8.164377 6.950801 4.558902 2.859832 3.366366 34 H 7.760194 6.965587 4.824346 3.304798 3.673919 35 H 5.921698 4.840906 2.919312 3.486439 4.555931 36 H 6.224264 4.639815 2.235245 2.761376 4.037843 16 17 18 19 20 16 C 0.000000 17 C 1.392666 0.000000 18 C 2.400095 1.392663 0.000000 19 C 2.769879 2.415617 1.393282 0.000000 20 H 3.853486 3.386598 2.134861 1.083876 0.000000 21 H 3.387585 2.151814 1.086014 2.150313 2.450097 22 H 2.157957 1.085333 2.155476 3.400898 4.281093 23 H 1.086352 2.150150 3.386687 3.856203 4.939833 24 H 2.180610 3.416413 3.855293 3.352163 4.250508 25 C 4.826363 5.148882 4.430272 3.123967 2.967652 26 C 4.856204 5.299101 4.826110 3.771674 3.864648 27 C 6.245846 6.588142 6.035320 5.031703 4.937051 28 C 6.688753 7.056692 6.698289 5.926743 5.982775 29 H 7.776823 8.129809 7.723409 6.919319 6.886033 30 H 6.467274 6.662809 6.296829 5.705767 5.770990 31 H 6.404959 6.955722 6.804468 6.089830 6.323958 32 O 7.199671 7.462398 6.746854 5.640225 5.330544 33 H 4.176250 4.521880 4.147326 3.335596 3.602781 34 H 4.826691 5.540937 5.300562 4.278104 4.555956 35 H 5.801339 6.180766 5.439879 4.088118 3.804417 36 H 5.007195 5.027349 4.064757 2.792310 2.309747 21 22 23 24 25 21 H 0.000000 22 H 2.484097 0.000000 23 H 4.288538 2.485111 0.000000 24 H 4.941030 4.324192 2.522332 0.000000 25 C 5.115530 6.198281 5.722334 3.839493 0.000000 26 C 5.554508 6.274072 5.603339 3.853090 1.518429 27 C 6.623598 7.502247 6.965744 5.307101 2.580112 28 C 7.270305 7.849475 7.256497 5.895697 3.941226 29 H 8.249169 8.916203 8.340315 6.922611 4.731430 30 H 6.761623 7.358813 7.044755 6.038268 4.256193 31 H 7.490740 7.732007 6.834314 5.465467 4.225628 32 O 7.245788 8.402226 7.988823 6.219504 2.921370 33 H 4.861327 5.422281 4.907157 3.596305 2.178706 34 H 6.159191 6.522774 5.420922 3.410287 2.103154 35 H 6.093808 7.242610 6.665339 4.579419 1.091817 36 H 4.550466 6.024689 6.000513 4.468960 1.095238 26 27 28 29 30 26 C 0.000000 27 C 1.500306 0.000000 28 C 2.559800 1.526091 0.000000 29 H 3.471479 2.157555 1.089794 0.000000 30 H 2.925825 2.150446 1.094820 1.778755 0.000000 31 H 2.730125 2.173622 1.092750 1.791828 1.759485 32 O 2.410504 1.217197 2.378436 2.516220 2.998531 33 H 1.097483 2.118924 2.667880 3.719286 2.642000 34 H 1.104006 2.125330 2.884615 3.759152 3.452865 35 H 2.140305 2.752786 4.237297 4.837027 4.751252 36 H 2.162942 2.938294 4.270654 5.026592 4.367036 31 32 33 34 35 31 H 0.000000 32 O 3.174859 0.000000 33 H 2.759518 3.175704 0.000000 34 H 2.649601 3.039438 1.740251 0.000000 35 H 4.566571 2.701298 3.066528 2.505147 0.000000 36 H 4.752697 3.112944 2.503225 3.027289 1.761424 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116347 -0.238842 0.555028 2 8 0 0.124711 -0.370743 1.864198 3 6 0 -1.538744 -0.775715 0.169746 4 6 0 -1.947554 -1.134324 -1.118562 5 6 0 -3.231088 -1.620642 -1.362891 6 6 0 -4.141119 -1.754005 -0.318999 7 6 0 -3.744520 -1.407177 0.971206 8 6 0 -2.458204 -0.934660 1.208605 9 1 0 -2.101247 -0.692216 2.202849 10 1 0 -4.440789 -1.516675 1.797710 11 1 0 -5.140921 -2.132176 -0.506783 12 1 0 -3.517625 -1.901017 -2.372153 13 1 0 -1.259556 -1.052447 -1.951726 14 6 0 -0.075340 1.276175 0.106773 15 6 0 0.076063 2.229136 1.114377 16 6 0 0.136981 3.589230 0.822819 17 6 0 0.055933 4.030522 -0.495593 18 6 0 -0.091121 3.092204 -1.514143 19 6 0 -0.158837 1.733697 -1.212302 20 1 0 -0.283234 1.028528 -2.025967 21 1 0 -0.155692 3.419007 -2.547804 22 1 0 0.107264 5.089415 -0.728097 23 1 0 0.251697 4.310234 1.627278 24 1 0 0.150473 1.839345 2.123888 25 6 0 0.957376 -1.034695 -0.290756 26 6 0 2.344917 -0.694295 0.223523 27 6 0 3.474208 -1.592948 -0.186409 28 6 0 4.873609 -1.085214 0.149504 29 1 0 5.598160 -1.892663 0.046060 30 1 0 5.138243 -0.277737 -0.540844 31 1 0 4.909549 -0.669045 1.159263 32 8 0 3.337684 -2.666974 -0.742645 33 1 0 2.624381 0.340327 -0.012963 34 1 0 2.265481 -0.713647 1.324498 35 1 0 0.768747 -2.098171 -0.131058 36 1 0 0.888639 -0.850004 -1.368119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4146963 0.2897284 0.2053546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0439475023 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.24D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.67D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000081 -0.000044 0.000148 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -808.760095614 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000001047 -0.000015953 0.000019678 2 8 -0.000003808 -0.000000449 -0.000008744 3 6 0.000010307 0.000007401 -0.000002116 4 6 0.000002516 -0.000001179 -0.000000077 5 6 -0.000002404 0.000002001 -0.000001172 6 6 -0.000000252 -0.000004072 0.000006344 7 6 0.000009239 0.000000116 -0.000003608 8 6 -0.000014422 0.000000145 -0.000000329 9 1 0.000002690 -0.000000658 -0.000001192 10 1 -0.000001062 -0.000000656 0.000001045 11 1 0.000000731 0.000000972 -0.000000010 12 1 0.000001191 -0.000001469 0.000000369 13 1 0.000001522 -0.000000418 0.000000536 14 6 -0.000004820 0.000000651 -0.000002095 15 6 0.000000321 0.000002258 0.000001326 16 6 -0.000000456 0.000000415 0.000000856 17 6 0.000000169 0.000000722 -0.000001194 18 6 -0.000001216 -0.000001955 -0.000001410 19 6 0.000002045 0.000002871 0.000002441 20 1 -0.000000866 -0.000001320 -0.000000325 21 1 0.000000121 -0.000000567 -0.000000412 22 1 -0.000000667 0.000000182 -0.000000461 23 1 -0.000000830 -0.000000195 -0.000000573 24 1 0.000000321 0.000000408 -0.000000435 25 6 -0.000002986 0.000014069 -0.000005783 26 6 0.000004441 -0.000006231 -0.000001191 27 6 -0.000005633 0.000005067 0.000001221 28 6 0.000003275 0.000003279 -0.000002542 29 1 -0.000000028 0.000000176 -0.000000098 30 1 0.000000887 -0.000000427 -0.000000907 31 1 -0.000000469 -0.000000152 -0.000000445 32 8 0.000001484 -0.000001637 0.000001101 33 1 0.000002327 -0.000001599 0.000001534 34 1 -0.000002621 0.000002872 -0.000000681 35 1 -0.000000043 -0.000002775 -0.000000049 36 1 0.000000042 -0.000001894 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019678 RMS 0.000004087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011121 RMS 0.000002049 Search for a local minimum. Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.09D-08 DEPred=-1.61D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.79D-03 DXMaxT set to 1.08D-01 ITU= 0 0 0 -1 0 1 -1 1 -1 1 -1 1 -1 -1 1 -1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00059 0.00068 0.00279 0.00490 0.00545 Eigenvalues --- 0.00587 0.01403 0.01474 0.01909 0.02109 Eigenvalues --- 0.02174 0.02192 0.02199 0.02206 0.02213 Eigenvalues --- 0.02221 0.02227 0.02238 0.02242 0.02244 Eigenvalues --- 0.02251 0.02258 0.02326 0.02500 0.02801 Eigenvalues --- 0.03635 0.03888 0.04995 0.05294 0.06842 Eigenvalues --- 0.06927 0.07340 0.07667 0.07755 0.09617 Eigenvalues --- 0.10181 0.11630 0.13349 0.14414 0.15418 Eigenvalues --- 0.15885 0.15985 0.15992 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16015 0.16027 0.16050 Eigenvalues --- 0.16105 0.18244 0.20120 0.20975 0.21979 Eigenvalues --- 0.21993 0.22017 0.22125 0.22597 0.23407 Eigenvalues --- 0.23540 0.24615 0.24990 0.25775 0.26050 Eigenvalues --- 0.28046 0.28591 0.29425 0.30587 0.30841 Eigenvalues --- 0.31362 0.33887 0.34335 0.34365 0.34422 Eigenvalues --- 0.34721 0.34878 0.35018 0.35545 0.35573 Eigenvalues --- 0.35583 0.35591 0.35609 0.35626 0.35720 Eigenvalues --- 0.35792 0.36119 0.36248 0.40371 0.42305 Eigenvalues --- 0.42645 0.42776 0.42997 0.43421 0.46438 Eigenvalues --- 0.46934 0.47127 0.47256 0.47491 0.47776 Eigenvalues --- 0.48336 1.00085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.03825429D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41079 -0.53837 0.12758 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023929 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52788 -0.00001 -0.00001 -0.00002 -0.00003 2.52785 R2 2.96385 0.00001 -0.00002 0.00005 0.00004 2.96389 R3 2.98666 0.00000 0.00001 0.00000 0.00001 2.98667 R4 2.98888 0.00001 0.00001 0.00003 0.00004 2.98893 R5 2.64255 0.00000 0.00000 0.00001 0.00001 2.64256 R6 2.63879 -0.00000 -0.00000 -0.00001 -0.00001 2.63878 R7 2.63457 -0.00000 -0.00001 -0.00000 -0.00001 2.63456 R8 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R9 2.62913 0.00000 0.00001 0.00000 0.00001 2.62914 R10 2.05218 0.00000 -0.00000 0.00000 0.00000 2.05218 R11 2.63358 -0.00000 -0.00000 -0.00001 -0.00001 2.63357 R12 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 R13 2.62817 0.00001 0.00000 0.00001 0.00002 2.62819 R14 2.05267 -0.00000 -0.00000 -0.00000 -0.00000 2.05267 R15 2.04817 -0.00000 0.00000 -0.00001 -0.00001 2.04816 R16 2.63637 -0.00000 -0.00000 -0.00000 -0.00000 2.63637 R17 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R18 2.63111 0.00000 0.00000 -0.00000 0.00000 2.63112 R19 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R20 2.63176 0.00000 -0.00000 0.00000 0.00000 2.63176 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R22 2.63175 -0.00000 0.00000 -0.00000 0.00000 2.63175 R23 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R24 2.63292 0.00000 0.00000 0.00000 0.00001 2.63293 R25 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R26 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R27 2.86941 -0.00000 0.00000 -0.00001 -0.00001 2.86941 R28 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R29 2.06970 0.00000 0.00000 -0.00000 0.00000 2.06970 R30 2.83517 0.00000 0.00000 0.00001 0.00001 2.83518 R31 2.07394 -0.00000 -0.00000 -0.00000 -0.00000 2.07394 R32 2.08627 -0.00000 -0.00001 0.00000 -0.00001 2.08626 R33 2.88389 -0.00000 -0.00000 -0.00001 -0.00001 2.88389 R34 2.30017 -0.00000 -0.00000 -0.00000 -0.00000 2.30017 R35 2.05941 -0.00000 0.00000 -0.00000 -0.00000 2.05941 R36 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R37 2.06500 0.00000 -0.00000 0.00000 0.00000 2.06500 A1 1.94990 0.00000 -0.00004 0.00007 0.00004 1.94994 A2 1.94703 -0.00000 0.00002 -0.00004 -0.00002 1.94701 A3 1.92986 0.00000 0.00000 0.00000 0.00000 1.92986 A4 1.85666 0.00001 0.00003 0.00002 0.00005 1.85671 A5 1.88816 -0.00001 -0.00001 -0.00003 -0.00003 1.88813 A6 1.88921 -0.00000 -0.00001 -0.00003 -0.00004 1.88917 A7 2.18858 0.00000 0.00000 0.00001 0.00002 2.18860 A8 2.04133 -0.00000 -0.00000 -0.00000 -0.00001 2.04133 A9 2.05298 -0.00000 -0.00000 -0.00001 -0.00001 2.05297 A10 2.11772 0.00000 -0.00000 0.00001 0.00001 2.11773 A11 2.09829 0.00000 -0.00000 0.00000 -0.00000 2.09829 A12 2.06706 -0.00000 0.00000 -0.00001 -0.00000 2.06706 A13 2.09918 0.00000 0.00000 -0.00000 -0.00000 2.09918 A14 2.08961 0.00000 0.00000 0.00001 0.00001 2.08962 A15 2.09437 -0.00000 -0.00000 -0.00000 -0.00001 2.09436 A16 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A17 2.10151 -0.00000 -0.00000 -0.00001 -0.00001 2.10150 A18 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A19 2.10109 -0.00000 -0.00000 0.00000 -0.00000 2.10109 A20 2.09085 0.00000 0.00001 0.00000 0.00001 2.09085 A21 2.09119 -0.00000 -0.00000 -0.00000 -0.00001 2.09118 A22 2.11845 0.00000 0.00000 0.00000 0.00000 2.11845 A23 2.02655 0.00000 0.00001 -0.00001 0.00001 2.02656 A24 2.13790 -0.00000 -0.00001 0.00000 -0.00001 2.13789 A25 2.04065 -0.00001 0.00000 -0.00003 -0.00003 2.04062 A26 2.18891 0.00001 -0.00000 0.00003 0.00002 2.18894 A27 2.05350 0.00000 0.00000 0.00000 0.00000 2.05351 A28 2.11855 0.00000 -0.00000 0.00000 -0.00000 2.11855 A29 2.01990 -0.00000 -0.00001 -0.00000 -0.00001 2.01988 A30 2.14470 0.00000 0.00001 0.00000 0.00001 2.14472 A31 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A32 2.09195 0.00000 0.00000 0.00000 0.00000 2.09196 A33 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A34 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A35 2.10505 -0.00000 0.00000 -0.00000 0.00000 2.10505 A36 2.10095 -0.00000 -0.00000 -0.00000 -0.00000 2.10094 A37 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A38 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A39 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A40 2.11807 -0.00000 -0.00000 -0.00000 -0.00000 2.11807 A41 2.09672 0.00000 -0.00000 0.00001 0.00001 2.09673 A42 2.06838 -0.00000 0.00000 -0.00001 -0.00001 2.06838 A43 1.90332 -0.00000 0.00001 -0.00002 -0.00002 1.90330 A44 1.86985 0.00000 -0.00000 0.00000 0.00000 1.86985 A45 1.98075 -0.00000 0.00000 -0.00001 -0.00001 1.98074 A46 1.90360 0.00000 -0.00001 0.00003 0.00002 1.90362 A47 1.93126 0.00000 -0.00000 -0.00001 -0.00001 1.93125 A48 1.87265 0.00000 0.00000 0.00001 0.00002 1.87267 A49 2.04992 -0.00000 -0.00001 0.00000 -0.00000 2.04992 A50 1.95093 -0.00000 -0.00001 -0.00000 -0.00002 1.95092 A51 1.84220 0.00000 0.00003 -0.00000 0.00003 1.84223 A52 1.89033 0.00000 0.00001 0.00002 0.00003 1.89036 A53 1.89246 -0.00000 -0.00001 -0.00002 -0.00003 1.89243 A54 1.82320 -0.00000 -0.00002 -0.00000 -0.00002 1.82318 A55 2.01617 0.00000 0.00001 0.00000 0.00001 2.01618 A56 2.17604 -0.00000 -0.00000 -0.00001 -0.00001 2.17603 A57 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A58 1.92012 0.00000 0.00000 0.00001 0.00001 1.92013 A59 1.90523 -0.00000 -0.00002 -0.00001 -0.00003 1.90521 A60 1.93935 0.00000 0.00002 0.00000 0.00002 1.93936 A61 1.90276 0.00000 -0.00001 0.00000 -0.00000 1.90276 A62 1.92625 -0.00000 0.00001 -0.00000 0.00001 1.92626 A63 1.86903 -0.00000 0.00000 -0.00001 -0.00000 1.86903 D1 -2.80452 0.00000 0.00021 -0.00007 0.00014 -2.80437 D2 0.31046 0.00000 0.00012 0.00003 0.00015 0.31062 D3 1.35008 -0.00000 0.00019 -0.00008 0.00011 1.35019 D4 -1.81813 -0.00000 0.00009 0.00003 0.00012 -1.81801 D5 -0.67631 0.00000 0.00019 -0.00004 0.00015 -0.67616 D6 2.43867 0.00000 0.00009 0.00007 0.00016 2.43883 D7 -0.09673 -0.00000 0.00019 -0.00003 0.00016 -0.09657 D8 3.02794 -0.00000 0.00019 -0.00004 0.00015 3.02809 D9 2.03369 0.00000 0.00018 0.00005 0.00023 2.03392 D10 -1.12483 0.00000 0.00018 0.00004 0.00022 -1.12461 D11 -2.22381 -0.00000 0.00019 0.00001 0.00019 -2.22362 D12 0.90085 -0.00000 0.00019 -0.00000 0.00019 0.90103 D13 -0.84292 0.00000 0.00000 0.00001 0.00001 -0.84291 D14 1.21507 0.00000 -0.00001 0.00003 0.00002 1.21509 D15 -3.00441 0.00000 -0.00000 0.00005 0.00004 -3.00437 D16 -2.98339 0.00000 0.00005 -0.00007 -0.00002 -2.98341 D17 -0.92540 0.00000 0.00004 -0.00004 -0.00001 -0.92541 D18 1.13830 0.00000 0.00004 -0.00003 0.00001 1.13831 D19 1.29468 -0.00000 0.00002 -0.00006 -0.00004 1.29464 D20 -2.93052 -0.00000 0.00001 -0.00004 -0.00002 -2.93054 D21 -0.86682 -0.00000 0.00002 -0.00002 -0.00001 -0.86682 D22 3.12602 -0.00000 -0.00007 0.00004 -0.00003 3.12600 D23 0.00092 -0.00000 -0.00007 0.00008 0.00000 0.00092 D24 0.01120 -0.00000 0.00003 -0.00006 -0.00004 0.01117 D25 -3.11390 -0.00000 0.00002 -0.00003 -0.00001 -3.11391 D26 -3.13905 0.00000 0.00007 -0.00005 0.00002 -3.13903 D27 -0.02254 0.00000 0.00010 -0.00009 0.00000 -0.02254 D28 -0.02194 0.00000 -0.00002 0.00004 0.00003 -0.02191 D29 3.09457 0.00000 0.00001 0.00000 0.00001 3.09458 D30 0.00513 0.00000 -0.00001 0.00003 0.00002 0.00515 D31 -3.13057 0.00000 -0.00002 0.00002 0.00001 -3.13056 D32 3.13052 -0.00000 -0.00001 -0.00000 -0.00001 3.13051 D33 -0.00518 -0.00000 -0.00001 -0.00001 -0.00002 -0.00520 D34 -0.01106 0.00000 -0.00001 0.00003 0.00001 -0.01105 D35 3.14139 0.00000 0.00001 0.00002 0.00002 3.14141 D36 3.12463 0.00000 -0.00001 0.00003 0.00002 3.12465 D37 -0.00611 0.00000 0.00001 0.00002 0.00003 -0.00608 D38 0.00049 -0.00000 0.00002 -0.00004 -0.00002 0.00047 D39 -3.12961 -0.00000 -0.00000 -0.00000 -0.00000 -3.12961 D40 3.13121 -0.00000 0.00000 -0.00004 -0.00003 3.13117 D41 0.00110 -0.00000 -0.00002 0.00001 -0.00002 0.00109 D42 0.01644 -0.00000 -0.00001 0.00001 0.00000 0.01644 D43 -3.09845 -0.00000 -0.00003 0.00005 0.00002 -3.09843 D44 -3.13665 -0.00000 0.00002 -0.00003 -0.00002 -3.13666 D45 0.03165 -0.00000 -0.00001 0.00001 -0.00000 0.03165 D46 3.13047 -0.00000 -0.00003 -0.00001 -0.00003 3.13044 D47 -0.00217 -0.00000 -0.00003 -0.00001 -0.00004 -0.00221 D48 0.00445 -0.00000 -0.00003 0.00000 -0.00002 0.00443 D49 -3.12819 -0.00000 -0.00003 -0.00001 -0.00003 -3.12822 D50 -3.12248 0.00000 0.00002 -0.00000 0.00002 -3.12246 D51 0.02390 0.00000 0.00003 0.00001 0.00003 0.02393 D52 0.00207 0.00000 0.00002 -0.00001 0.00001 0.00208 D53 -3.13474 -0.00000 0.00003 -0.00000 0.00002 -3.13471 D54 -0.00742 0.00000 0.00001 0.00000 0.00002 -0.00741 D55 3.13778 0.00000 0.00001 -0.00000 0.00001 3.13779 D56 3.12457 0.00000 0.00001 0.00001 0.00002 3.12459 D57 -0.01342 0.00000 0.00001 0.00001 0.00002 -0.01340 D58 0.00372 0.00000 0.00001 -0.00000 0.00000 0.00372 D59 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D60 -3.14148 0.00000 0.00001 0.00000 0.00001 -3.14147 D61 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D62 0.00270 -0.00000 -0.00001 -0.00000 -0.00001 0.00269 D63 -3.14134 -0.00000 -0.00001 -0.00000 -0.00002 -3.14136 D64 -3.13981 -0.00000 -0.00000 -0.00001 -0.00001 -3.13982 D65 -0.00067 -0.00000 -0.00001 -0.00001 -0.00001 -0.00068 D66 -0.00567 0.00000 -0.00001 0.00001 0.00001 -0.00566 D67 3.13121 0.00000 -0.00001 0.00001 -0.00000 3.13121 D68 3.13837 0.00000 -0.00000 0.00001 0.00001 3.13838 D69 -0.00794 0.00000 -0.00000 0.00000 -0.00000 -0.00794 D70 2.86983 -0.00000 0.00010 0.00001 0.00011 2.86995 D71 -1.21301 0.00000 0.00009 0.00004 0.00014 -1.21288 D72 0.75878 0.00000 0.00009 0.00004 0.00013 0.75891 D73 0.83321 -0.00000 0.00010 0.00001 0.00011 0.83333 D74 3.03355 0.00000 0.00010 0.00004 0.00014 3.03369 D75 -1.27783 0.00000 0.00009 0.00003 0.00012 -1.27771 D76 -1.22285 -0.00000 0.00011 -0.00002 0.00008 -1.22277 D77 0.97749 -0.00000 0.00010 0.00001 0.00011 0.97759 D78 2.94928 -0.00000 0.00009 0.00000 0.00009 2.94938 D79 2.96571 -0.00000 -0.00011 -0.00013 -0.00024 2.96547 D80 -0.18454 -0.00000 -0.00010 -0.00015 -0.00025 -0.18479 D81 0.73593 -0.00000 -0.00009 -0.00015 -0.00024 0.73569 D82 -2.41432 -0.00000 -0.00008 -0.00017 -0.00025 -2.41457 D83 -1.23281 -0.00000 -0.00007 -0.00015 -0.00022 -1.23303 D84 1.90012 -0.00000 -0.00006 -0.00017 -0.00023 1.89989 D85 2.89708 -0.00000 -0.00019 -0.00001 -0.00020 2.89688 D86 -1.29888 0.00000 -0.00021 -0.00000 -0.00022 -1.29910 D87 0.75855 -0.00000 -0.00021 -0.00001 -0.00023 0.75832 D88 -0.23630 -0.00000 -0.00020 0.00001 -0.00019 -0.23649 D89 1.85091 0.00000 -0.00022 0.00002 -0.00021 1.85071 D90 -2.37484 -0.00000 -0.00022 0.00001 -0.00022 -2.37506 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.862949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5684 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5805 -DE/DX = 0.0 ! ! R4 R(1,25) 1.5816 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3984 -DE/DX = 0.0 ! ! R6 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3942 -DE/DX = 0.0 ! ! R8 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R10 R(5,12) 1.086 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3951 -DE/DX = 0.0 ! ! R17 R(14,19) 1.3987 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3923 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0864 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3927 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0853 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R25 R(18,21) 1.086 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0839 -DE/DX = 0.0 ! ! R27 R(25,26) 1.5184 -DE/DX = 0.0 ! ! R28 R(25,35) 1.0918 -DE/DX = 0.0 ! ! R29 R(25,36) 1.0952 -DE/DX = 0.0 ! ! R30 R(26,27) 1.5003 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0975 -DE/DX = 0.0 ! ! R32 R(26,34) 1.104 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5261 -DE/DX = 0.0 ! ! R34 R(27,32) 1.2172 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0898 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0948 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.7211 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.5564 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.5727 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.3789 -DE/DX = 0.0 ! ! A5 A(3,1,25) 108.1835 -DE/DX = 0.0 ! ! A6 A(14,1,25) 108.2438 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.3964 -DE/DX = 0.0 ! ! A8 A(1,3,8) 116.9598 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6271 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3365 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.223 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.434 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2744 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.726 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.9987 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.9882 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.4075 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6013 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3837 -DE/DX = 0.0 ! ! A20 A(6,7,10) 119.7966 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8164 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3781 -DE/DX = 0.0 ! ! A23 A(3,8,9) 116.1128 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.4927 -DE/DX = 0.0 ! ! A25 A(1,14,15) 116.9208 -DE/DX = 0.0 ! ! A26 A(1,14,19) 125.4154 -DE/DX = 0.0 ! ! A27 A(15,14,19) 117.6571 -DE/DX = 0.0 ! ! A28 A(14,15,16) 121.3839 -DE/DX = 0.0 ! ! A29 A(14,15,24) 115.7315 -DE/DX = 0.0 ! ! A30 A(16,15,24) 122.8825 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3463 -DE/DX = 0.0 ! ! A32 A(15,16,23) 119.86 -DE/DX = 0.0 ! ! A33 A(17,16,23) 119.7934 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.0142 -DE/DX = 0.0 ! ! A35 A(16,17,22) 120.6105 -DE/DX = 0.0 ! ! A36 A(18,17,22) 120.3753 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.2405 -DE/DX = 0.0 ! ! A38 A(17,18,21) 119.9764 -DE/DX = 0.0 ! ! A39 A(19,18,21) 119.783 -DE/DX = 0.0 ! ! A40 A(14,19,18) 121.3564 -DE/DX = 0.0 ! ! A41 A(14,19,20) 120.1333 -DE/DX = 0.0 ! ! A42 A(18,19,20) 118.5097 -DE/DX = 0.0 ! ! A43 A(1,25,26) 109.0521 -DE/DX = 0.0 ! ! A44 A(1,25,35) 107.1346 -DE/DX = 0.0 ! ! A45 A(1,25,36) 113.4884 -DE/DX = 0.0 ! ! A46 A(26,25,35) 109.0682 -DE/DX = 0.0 ! ! A47 A(26,25,36) 110.6532 -DE/DX = 0.0 ! ! A48 A(35,25,36) 107.295 -DE/DX = 0.0 ! ! A49 A(25,26,27) 117.4519 -DE/DX = 0.0 ! ! A50 A(25,26,33) 111.7803 -DE/DX = 0.0 ! ! A51 A(25,26,34) 105.5502 -DE/DX = 0.0 ! ! A52 A(27,26,33) 108.308 -DE/DX = 0.0 ! ! A53 A(27,26,34) 108.4298 -DE/DX = 0.0 ! ! A54 A(33,26,34) 104.4619 -DE/DX = 0.0 ! ! A55 A(26,27,28) 115.5181 -DE/DX = 0.0 ! ! A56 A(26,27,32) 124.6779 -DE/DX = 0.0 ! ! A57 A(28,27,32) 119.8022 -DE/DX = 0.0 ! ! A58 A(27,28,29) 110.0146 -DE/DX = 0.0 ! ! A59 A(27,28,30) 109.1618 -DE/DX = 0.0 ! ! A60 A(27,28,31) 111.1164 -DE/DX = 0.0 ! ! A61 A(29,28,30) 109.0203 -DE/DX = 0.0 ! ! A62 A(29,28,31) 110.3663 -DE/DX = 0.0 ! ! A63 A(30,28,31) 107.0874 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -160.6869 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 17.7883 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) 77.3538 -DE/DX = 0.0 ! ! D4 D(14,1,3,8) -104.171 -DE/DX = 0.0 ! ! D5 D(25,1,3,4) -38.7498 -DE/DX = 0.0 ! ! D6 D(25,1,3,8) 139.7254 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -5.5421 -DE/DX = 0.0 ! ! D8 D(2,1,14,19) 173.488 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 116.5217 -DE/DX = 0.0 ! ! D10 D(3,1,14,19) -64.4482 -DE/DX = 0.0 ! ! D11 D(25,1,14,15) -127.4152 -DE/DX = 0.0 ! ! D12 D(25,1,14,19) 51.6149 -DE/DX = 0.0 ! ! D13 D(2,1,25,26) -48.2957 -DE/DX = 0.0 ! ! D14 D(2,1,25,35) 69.6185 -DE/DX = 0.0 ! ! D15 D(2,1,25,36) -172.1402 -DE/DX = 0.0 ! ! D16 D(3,1,25,26) -170.9358 -DE/DX = 0.0 ! ! D17 D(3,1,25,35) -53.0216 -DE/DX = 0.0 ! ! D18 D(3,1,25,36) 65.2197 -DE/DX = 0.0 ! ! D19 D(14,1,25,26) 74.1796 -DE/DX = 0.0 ! ! D20 D(14,1,25,35) -167.9062 -DE/DX = 0.0 ! ! D21 D(14,1,25,36) -49.6649 -DE/DX = 0.0 ! ! D22 D(1,3,4,5) 179.108 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) 0.0527 -DE/DX = 0.0 ! ! D24 D(8,3,4,5) 0.642 -DE/DX = 0.0 ! ! D25 D(8,3,4,13) -178.4133 -DE/DX = 0.0 ! ! D26 D(1,3,8,7) -179.8541 -DE/DX = 0.0 ! ! D27 D(1,3,8,9) -1.2915 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) -1.257 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 177.3056 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 0.294 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) -179.3686 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 179.3657 -DE/DX = 0.0 ! ! D33 D(13,4,5,12) -0.2968 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.6338 -DE/DX = 0.0 ! ! D35 D(4,5,6,11) 179.9884 -DE/DX = 0.0 ! ! D36 D(12,5,6,7) 179.0279 -DE/DX = 0.0 ! ! D37 D(12,5,6,11) -0.35 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 0.0283 -DE/DX = 0.0 ! ! D39 D(5,6,7,10) -179.3133 -DE/DX = 0.0 ! ! D40 D(11,6,7,8) 179.4049 -DE/DX = 0.0 ! ! D41 D(11,6,7,10) 0.0633 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) 0.9419 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -177.5278 -DE/DX = 0.0 ! ! D44 D(10,7,8,3) -179.7166 -DE/DX = 0.0 ! ! D45 D(10,7,8,9) 1.8136 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 179.3626 -DE/DX = 0.0 ! ! D47 D(1,14,15,24) -0.1245 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 0.255 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.232 -DE/DX = 0.0 ! ! D50 D(1,14,19,18) -178.9052 -DE/DX = 0.0 ! ! D51 D(1,14,19,20) 1.3693 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) 0.1184 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) -179.6071 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.4253 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.7816 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.0244 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.7686 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.213 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.7341 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) -179.9938 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.0591 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.1548 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.9855 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.898 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) -0.0383 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.3247 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) 179.4052 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.8153 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) -0.4548 -DE/DX = 0.0 ! ! D70 D(1,25,26,27) 164.4294 -DE/DX = 0.0 ! ! D71 D(1,25,26,33) -69.5006 -DE/DX = 0.0 ! ! D72 D(1,25,26,34) 43.4751 -DE/DX = 0.0 ! ! D73 D(35,25,26,27) 47.7397 -DE/DX = 0.0 ! ! D74 D(35,25,26,33) 173.8097 -DE/DX = 0.0 ! ! D75 D(35,25,26,34) -73.2145 -DE/DX = 0.0 ! ! D76 D(36,25,26,27) -70.0642 -DE/DX = 0.0 ! ! D77 D(36,25,26,33) 56.0059 -DE/DX = 0.0 ! ! D78 D(36,25,26,34) 168.9816 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) 169.9227 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) -10.5733 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) 42.1659 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) -138.3302 -DE/DX = 0.0 ! ! D83 D(34,26,27,28) -70.635 -DE/DX = 0.0 ! ! D84 D(34,26,27,32) 108.8689 -DE/DX = 0.0 ! ! D85 D(26,27,28,29) 165.9907 -DE/DX = 0.0 ! ! D86 D(26,27,28,30) -74.4205 -DE/DX = 0.0 ! ! D87 D(26,27,28,31) 43.4617 -DE/DX = 0.0 ! ! D88 D(32,27,28,29) -13.5392 -DE/DX = 0.0 ! ! D89 D(32,27,28,30) 106.0496 -DE/DX = 0.0 ! ! D90 D(32,27,28,31) -136.0682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098838 -0.085405 -0.045436 2 8 0 -0.237329 -0.202876 1.279876 3 6 0 1.410451 -0.054604 -0.470863 4 6 0 1.899157 0.430085 -1.688116 5 6 0 3.264187 0.433728 -1.971563 6 6 0 4.175123 -0.055748 -1.040832 7 6 0 3.702358 -0.535091 0.179387 8 6 0 2.340137 -0.523660 0.459497 9 1 0 1.938697 -0.851353 1.411433 10 1 0 4.402932 -0.909897 0.920065 11 1 0 5.238206 -0.054116 -1.259309 12 1 0 3.615911 0.825815 -2.921238 13 1 0 1.217049 0.827976 -2.430153 14 6 0 -0.752003 -1.305965 -0.807995 15 6 0 -1.248698 -2.347744 -0.024212 16 6 0 -1.854647 -3.461968 -0.598583 17 6 0 -1.986634 -3.556403 -1.981760 18 6 0 -1.500024 -2.523260 -2.778841 19 6 0 -0.888247 -1.415611 -2.195681 20 1 0 -0.510919 -0.632446 -2.843032 21 1 0 -1.594899 -2.580625 -3.859180 22 1 0 -2.462093 -4.421008 -2.433802 23 1 0 -2.229639 -4.260623 0.035210 24 1 0 -1.138218 -2.224542 1.047796 25 6 0 -0.783963 1.243979 -0.560176 26 6 0 -2.179870 1.342492 0.029202 27 6 0 -2.864948 2.675741 -0.034309 28 6 0 -4.342639 2.674416 0.346982 29 1 0 -4.686303 3.695429 0.511534 30 1 0 -4.923491 2.229306 -0.467338 31 1 0 -4.518968 2.065679 1.237178 32 8 0 -2.323267 3.718227 -0.352703 33 1 0 -2.854782 0.587591 -0.393982 34 1 0 -2.074359 1.054473 1.089741 35 1 0 -0.182504 2.078415 -0.194077 36 1 0 -0.819223 1.322395 -1.652034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337696 0.000000 3 C 1.568404 2.408786 0.000000 4 C 2.637445 3.711360 1.398379 0.000000 5 C 3.910166 4.820553 2.434524 1.394153 0.000000 6 C 4.388444 4.987692 2.822814 2.415581 1.391277 7 C 3.834299 4.103970 2.430335 2.769596 2.399414 8 C 2.528957 2.723830 1.396388 2.390886 2.771374 9 H 2.619292 2.274405 2.111135 3.354229 3.853961 10 H 4.677383 4.707586 3.408981 3.855782 3.385791 11 H 5.473437 6.037472 3.908114 3.401114 2.154542 12 H 4.785386 5.792670 3.412261 2.150450 1.085967 13 H 2.872751 4.116089 2.157584 1.083609 2.134599 14 C 1.580471 2.416795 2.521065 3.288941 4.528820 15 C 2.537875 2.706284 3.539642 4.515961 5.647556 16 C 3.845779 4.094632 4.720944 5.515996 6.577536 17 C 4.400108 4.994445 5.107405 5.574736 6.594874 18 C 3.921475 4.842703 4.460033 4.633181 5.665085 19 C 2.648806 3.738171 3.179835 3.381396 4.551153 20 H 2.880210 4.154246 3.106888 2.875982 4.018409 21 H 4.796767 5.822937 5.185905 5.097679 6.021640 22 H 5.485137 6.044305 6.157533 6.565795 7.521464 23 H 4.688205 4.688689 5.585424 6.482249 7.499746 24 H 2.617513 2.225442 3.675686 4.874208 5.963564 25 C 1.581650 2.403745 2.551421 3.022219 4.363031 26 C 2.524906 2.779535 3.884887 4.518864 5.870832 27 C 3.908377 4.113138 5.091601 5.520394 6.807780 28 C 5.077445 5.099282 6.419849 6.938203 8.261969 29 H 5.970742 5.964940 7.224837 7.672628 8.945097 30 H 5.367789 5.561329 6.733133 7.160728 8.516153 31 H 5.080335 4.845678 6.524646 7.240500 8.575358 32 O 4.417025 4.731966 5.309319 5.515802 6.680441 33 H 2.858258 3.205886 4.313994 4.929456 6.320935 34 H 2.547671 2.234225 3.976108 4.888270 6.185222 35 H 2.170533 2.716585 2.676544 3.046713 4.212378 36 H 2.254332 3.355764 2.874498 2.861313 4.191189 6 7 8 9 10 6 C 0.000000 7 C 1.393632 0.000000 8 C 2.416010 1.390769 0.000000 9 H 3.412945 2.174502 1.083844 0.000000 10 H 2.150950 1.086227 2.148587 2.513429 0.000000 11 H 1.085302 2.158706 3.401995 4.319168 2.485903 12 H 2.150767 3.387242 3.857208 4.939431 4.288089 13 H 3.385467 3.852844 3.382059 4.254257 4.939030 14 C 5.088598 4.627148 3.432181 3.517442 5.451277 15 C 5.975333 5.276374 4.054750 3.802598 5.907622 16 C 6.939456 6.328677 5.229665 5.024433 6.926519 17 C 7.148929 6.794373 5.820499 5.851433 7.500076 18 C 6.427798 6.306243 5.406669 5.672607 7.150507 19 C 5.368484 5.243082 4.274109 4.617496 6.161185 20 H 5.053662 5.186154 4.364293 4.914165 6.195468 21 H 6.900091 6.968154 6.194077 6.576933 7.848981 22 H 8.065266 7.741419 6.828024 6.848009 8.408621 23 H 7.736913 7.006352 5.918426 5.558069 7.483404 24 H 6.107178 5.199956 3.916381 3.388994 5.696398 25 C 5.149064 4.882532 3.731525 3.961128 5.808113 26 C 6.594390 6.176445 4.908985 4.866838 7.014283 27 C 7.618184 7.313317 6.129675 6.132338 8.160252 28 C 9.051635 8.663198 7.409443 7.281435 9.468936 29 H 9.747105 9.400918 8.195992 8.085399 10.197555 30 H 9.398678 9.081047 7.822923 7.753055 9.937890 31 H 9.234554 8.687526 7.372705 7.088080 9.410362 32 O 7.546223 7.394727 6.356147 6.492887 8.263246 33 H 7.088856 6.677219 5.380566 5.320482 7.526195 34 H 6.695369 6.060191 4.730273 4.454243 6.770734 35 H 4.925501 4.697025 3.682618 3.957360 5.585477 36 H 5.216928 5.220062 4.224694 4.660057 6.234559 11 12 13 14 15 11 H 0.000000 12 H 2.483572 0.000000 13 H 4.280032 2.448613 0.000000 14 C 6.136238 5.299901 3.325999 0.000000 15 C 6.990431 6.490659 4.685473 1.395107 0.000000 16 C 7.896745 7.328493 5.585122 2.430643 1.392326 17 C 8.061406 7.174605 5.448616 2.822500 2.416071 18 C 7.335489 6.116320 4.328377 2.434251 2.771633 19 C 6.345383 5.083095 3.085600 1.398663 2.390413 20 H 5.991251 4.377598 2.299820 2.157111 3.381170 21 H 7.735238 6.295722 4.644107 3.412472 3.857599 22 H 8.929938 8.044183 6.409987 3.907832 3.402481 23 H 8.668287 8.293545 6.622047 3.409458 2.150554 24 H 7.119850 6.903596 5.192425 2.106396 1.084706 25 C 6.200029 5.010825 2.770184 2.562158 3.661108 26 C 7.657586 6.524042 4.225187 3.123143 3.806280 27 C 8.637931 7.331993 5.081043 4.573522 5.277098 28 C 10.090474 8.799835 6.483205 5.483618 5.910359 29 H 10.755969 9.431085 7.192036 6.498755 6.973098 30 H 10.445158 8.995154 6.597166 5.478640 5.886411 31 H 10.292153 9.219866 6.919762 5.453506 5.635961 32 O 8.498729 7.087825 5.020278 5.283812 6.169165 33 H 8.164377 6.950801 4.558902 2.859832 3.366366 34 H 7.760194 6.965587 4.824346 3.304798 3.673919 35 H 5.921698 4.840906 2.919312 3.486439 4.555931 36 H 6.224264 4.639815 2.235245 2.761376 4.037843 16 17 18 19 20 16 C 0.000000 17 C 1.392666 0.000000 18 C 2.400095 1.392663 0.000000 19 C 2.769879 2.415617 1.393282 0.000000 20 H 3.853486 3.386598 2.134861 1.083876 0.000000 21 H 3.387585 2.151814 1.086014 2.150313 2.450097 22 H 2.157957 1.085333 2.155476 3.400898 4.281093 23 H 1.086352 2.150150 3.386687 3.856203 4.939833 24 H 2.180610 3.416413 3.855293 3.352163 4.250508 25 C 4.826363 5.148882 4.430272 3.123967 2.967652 26 C 4.856204 5.299101 4.826110 3.771674 3.864648 27 C 6.245846 6.588142 6.035320 5.031703 4.937051 28 C 6.688753 7.056692 6.698289 5.926743 5.982775 29 H 7.776823 8.129809 7.723409 6.919319 6.886033 30 H 6.467274 6.662809 6.296829 5.705767 5.770990 31 H 6.404959 6.955722 6.804468 6.089830 6.323958 32 O 7.199671 7.462398 6.746854 5.640225 5.330544 33 H 4.176250 4.521880 4.147326 3.335596 3.602781 34 H 4.826691 5.540937 5.300562 4.278104 4.555956 35 H 5.801339 6.180766 5.439879 4.088118 3.804417 36 H 5.007195 5.027349 4.064757 2.792310 2.309747 21 22 23 24 25 21 H 0.000000 22 H 2.484097 0.000000 23 H 4.288538 2.485111 0.000000 24 H 4.941030 4.324192 2.522332 0.000000 25 C 5.115530 6.198281 5.722334 3.839493 0.000000 26 C 5.554508 6.274072 5.603339 3.853090 1.518429 27 C 6.623598 7.502247 6.965744 5.307101 2.580112 28 C 7.270305 7.849475 7.256497 5.895697 3.941226 29 H 8.249169 8.916203 8.340315 6.922611 4.731430 30 H 6.761623 7.358813 7.044755 6.038268 4.256193 31 H 7.490740 7.732007 6.834314 5.465467 4.225628 32 O 7.245788 8.402226 7.988823 6.219504 2.921370 33 H 4.861327 5.422281 4.907157 3.596305 2.178706 34 H 6.159191 6.522774 5.420922 3.410287 2.103154 35 H 6.093808 7.242610 6.665339 4.579419 1.091817 36 H 4.550466 6.024689 6.000513 4.468960 1.095238 26 27 28 29 30 26 C 0.000000 27 C 1.500306 0.000000 28 C 2.559800 1.526091 0.000000 29 H 3.471479 2.157555 1.089794 0.000000 30 H 2.925825 2.150446 1.094820 1.778755 0.000000 31 H 2.730125 2.173622 1.092750 1.791828 1.759485 32 O 2.410504 1.217197 2.378436 2.516220 2.998531 33 H 1.097483 2.118924 2.667880 3.719286 2.642000 34 H 1.104006 2.125330 2.884615 3.759152 3.452865 35 H 2.140305 2.752786 4.237297 4.837027 4.751252 36 H 2.162942 2.938294 4.270654 5.026592 4.367036 31 32 33 34 35 31 H 0.000000 32 O 3.174859 0.000000 33 H 2.759518 3.175704 0.000000 34 H 2.649601 3.039438 1.740251 0.000000 35 H 4.566571 2.701298 3.066528 2.505147 0.000000 36 H 4.752697 3.112944 2.503225 3.027289 1.761424 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116347 -0.238842 0.555028 2 8 0 0.124711 -0.370743 1.864198 3 6 0 -1.538744 -0.775715 0.169746 4 6 0 -1.947554 -1.134324 -1.118562 5 6 0 -3.231088 -1.620642 -1.362891 6 6 0 -4.141119 -1.754005 -0.318999 7 6 0 -3.744520 -1.407177 0.971206 8 6 0 -2.458204 -0.934660 1.208605 9 1 0 -2.101247 -0.692216 2.202849 10 1 0 -4.440789 -1.516675 1.797710 11 1 0 -5.140921 -2.132176 -0.506783 12 1 0 -3.517625 -1.901017 -2.372153 13 1 0 -1.259556 -1.052447 -1.951726 14 6 0 -0.075340 1.276175 0.106773 15 6 0 0.076063 2.229136 1.114377 16 6 0 0.136981 3.589230 0.822819 17 6 0 0.055933 4.030522 -0.495593 18 6 0 -0.091121 3.092204 -1.514143 19 6 0 -0.158837 1.733697 -1.212302 20 1 0 -0.283234 1.028528 -2.025967 21 1 0 -0.155692 3.419007 -2.547804 22 1 0 0.107264 5.089415 -0.728097 23 1 0 0.251697 4.310234 1.627278 24 1 0 0.150473 1.839345 2.123888 25 6 0 0.957376 -1.034695 -0.290756 26 6 0 2.344917 -0.694295 0.223523 27 6 0 3.474208 -1.592948 -0.186409 28 6 0 4.873609 -1.085214 0.149504 29 1 0 5.598160 -1.892663 0.046060 30 1 0 5.138243 -0.277737 -0.540844 31 1 0 4.909549 -0.669045 1.159263 32 8 0 3.337684 -2.666974 -0.742645 33 1 0 2.624381 0.340327 -0.012963 34 1 0 2.265481 -0.713647 1.324498 35 1 0 0.768747 -2.098171 -0.131058 36 1 0 0.888639 -0.850004 -1.368119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4146963 0.2897284 0.2053546 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.99767 -18.85734 -10.14562 -10.07227 -10.07175 Alpha occ. eigenvalues -- -10.05783 -10.05691 -10.05534 -10.05448 -10.05431 Alpha occ. eigenvalues -- -10.05183 -10.04956 -10.04734 -10.04205 -10.04144 Alpha occ. eigenvalues -- -10.03950 -10.03534 -10.03405 -10.02322 -0.92942 Alpha occ. eigenvalues -- -0.78528 -0.73173 -0.72926 -0.66514 -0.63746 Alpha occ. eigenvalues -- -0.62311 -0.62155 -0.62009 -0.61837 -0.53705 Alpha occ. eigenvalues -- -0.49132 -0.48153 -0.47881 -0.47264 -0.42439 Alpha occ. eigenvalues -- -0.40800 -0.39626 -0.38071 -0.35502 -0.35374 Alpha occ. eigenvalues -- -0.33689 -0.33040 -0.32883 -0.32586 -0.32183 Alpha occ. eigenvalues -- -0.31243 -0.30047 -0.29935 -0.29696 -0.28786 Alpha occ. eigenvalues -- -0.26958 -0.25563 -0.24907 -0.24378 -0.23474 Alpha occ. eigenvalues -- -0.23025 -0.21842 -0.21669 -0.21313 -0.19367 Alpha occ. eigenvalues -- -0.17666 -0.13957 -0.13725 -0.13177 -0.13004 Alpha occ. eigenvalues -- -0.11520 -0.04676 -0.04537 Alpha virt. eigenvalues -- 0.08981 0.09229 0.09449 0.09666 0.09873 Alpha virt. eigenvalues -- 0.10323 0.10961 0.11423 0.11828 0.11991 Alpha virt. eigenvalues -- 0.12236 0.12891 0.13136 0.13688 0.13787 Alpha virt. eigenvalues -- 0.14596 0.15109 0.15332 0.16097 0.16344 Alpha virt. eigenvalues -- 0.16767 0.17234 0.17559 0.17996 0.18636 Alpha virt. eigenvalues -- 0.19211 0.19615 0.19692 0.20423 0.20565 Alpha virt. eigenvalues -- 0.21374 0.21831 0.22269 0.22777 0.23110 Alpha virt. eigenvalues -- 0.23358 0.23568 0.24079 0.24511 0.25421 Alpha virt. eigenvalues -- 0.25454 0.25726 0.25998 0.26114 0.26576 Alpha virt. eigenvalues -- 0.26790 0.26958 0.27452 0.28323 0.28569 Alpha virt. eigenvalues -- 0.28959 0.29287 0.29469 0.29724 0.29997 Alpha virt. eigenvalues -- 0.30064 0.30146 0.30411 0.30954 0.31222 Alpha virt. eigenvalues -- 0.31304 0.31589 0.32173 0.32526 0.32629 Alpha virt. eigenvalues -- 0.33069 0.33279 0.33522 0.34034 0.34095 Alpha virt. eigenvalues -- 0.34853 0.35163 0.35256 0.35833 0.36184 Alpha virt. eigenvalues -- 0.36256 0.36739 0.37266 0.37554 0.37919 Alpha virt. eigenvalues -- 0.38359 0.38577 0.39053 0.39175 0.39706 Alpha virt. eigenvalues -- 0.39777 0.40634 0.40915 0.41619 0.41979 Alpha virt. eigenvalues -- 0.42064 0.42607 0.42926 0.43769 0.44257 Alpha virt. eigenvalues -- 0.44612 0.44787 0.45240 0.45887 0.46784 Alpha virt. eigenvalues -- 0.47403 0.47501 0.48453 0.49393 0.49757 Alpha virt. eigenvalues -- 0.51041 0.51810 0.52693 0.52904 0.53342 Alpha virt. eigenvalues -- 0.54384 0.55887 0.57184 0.57974 0.58593 Alpha virt. eigenvalues -- 0.59251 0.60042 0.60152 0.60915 0.61484 Alpha virt. eigenvalues -- 0.61996 0.62213 0.62287 0.62474 0.63350 Alpha virt. eigenvalues -- 0.63730 0.64004 0.64678 0.65531 0.66166 Alpha virt. eigenvalues -- 0.66998 0.67807 0.67903 0.68405 0.68754 Alpha virt. eigenvalues -- 0.68907 0.69687 0.70572 0.70788 0.71772 Alpha virt. eigenvalues -- 0.72378 0.73017 0.73595 0.73788 0.74075 Alpha virt. eigenvalues -- 0.74378 0.75190 0.75839 0.76086 0.76287 Alpha virt. eigenvalues -- 0.76490 0.77110 0.77469 0.78393 0.78477 Alpha virt. eigenvalues -- 0.78597 0.78952 0.79912 0.80823 0.81177 Alpha virt. eigenvalues -- 0.81519 0.81598 0.82166 0.82379 0.83198 Alpha virt. eigenvalues -- 0.83688 0.84438 0.84996 0.85110 0.85592 Alpha virt. eigenvalues -- 0.86352 0.87359 0.88067 0.88233 0.88895 Alpha virt. eigenvalues -- 0.89398 0.89560 0.89847 0.90442 0.90736 Alpha virt. eigenvalues -- 0.91232 0.91426 0.91708 0.92391 0.92996 Alpha virt. eigenvalues -- 0.93937 0.94348 0.94579 0.95013 0.95111 Alpha virt. eigenvalues -- 0.95594 0.96067 0.96488 0.96877 0.98375 Alpha virt. eigenvalues -- 0.99238 1.00213 1.00444 1.01842 1.02185 Alpha virt. eigenvalues -- 1.03105 1.04084 1.04763 1.05943 1.07521 Alpha virt. eigenvalues -- 1.09148 1.10108 1.11561 1.12159 1.12833 Alpha virt. eigenvalues -- 1.14016 1.14874 1.15990 1.16272 1.16940 Alpha virt. eigenvalues -- 1.18517 1.19769 1.20280 1.21037 1.21732 Alpha virt. eigenvalues -- 1.23447 1.24345 1.25207 1.26035 1.26387 Alpha virt. eigenvalues -- 1.28464 1.29548 1.29897 1.30787 1.31422 Alpha virt. eigenvalues -- 1.32235 1.33340 1.33856 1.34989 1.36192 Alpha virt. eigenvalues -- 1.36436 1.36887 1.37421 1.37650 1.39244 Alpha virt. eigenvalues -- 1.39794 1.40181 1.42238 1.42487 1.43177 Alpha virt. eigenvalues -- 1.43500 1.44319 1.44907 1.45156 1.46064 Alpha virt. eigenvalues -- 1.46606 1.46686 1.47372 1.48322 1.48929 Alpha virt. eigenvalues -- 1.49715 1.50243 1.50664 1.51874 1.52928 Alpha virt. eigenvalues -- 1.54420 1.55108 1.55679 1.57856 1.58776 Alpha virt. eigenvalues -- 1.59236 1.60143 1.61351 1.61512 1.63742 Alpha virt. eigenvalues -- 1.64619 1.65830 1.67294 1.67339 1.68358 Alpha virt. eigenvalues -- 1.69596 1.70194 1.70364 1.71444 1.72394 Alpha virt. eigenvalues -- 1.73626 1.75166 1.75357 1.77684 1.79118 Alpha virt. eigenvalues -- 1.79171 1.79882 1.81138 1.81398 1.83104 Alpha virt. eigenvalues -- 1.83818 1.85523 1.85808 1.87286 1.91143 Alpha virt. eigenvalues -- 1.91488 1.92498 1.93101 1.93618 1.94623 Alpha virt. eigenvalues -- 1.95952 1.97912 1.99541 2.01260 2.02319 Alpha virt. eigenvalues -- 2.03141 2.04666 2.06316 2.08718 2.09670 Alpha virt. eigenvalues -- 2.10450 2.13048 2.14052 2.14248 2.15451 Alpha virt. eigenvalues -- 2.21462 2.22812 2.25868 2.27256 2.28532 Alpha virt. eigenvalues -- 2.31639 2.32409 2.33446 2.35748 2.36395 Alpha virt. eigenvalues -- 2.37659 2.39240 2.40108 2.42106 2.44999 Alpha virt. eigenvalues -- 2.45892 2.46663 2.48452 2.48749 2.48887 Alpha virt. eigenvalues -- 2.50441 2.52830 2.55491 2.56733 2.60745 Alpha virt. eigenvalues -- 2.61443 2.63586 2.65998 2.70111 2.70685 Alpha virt. eigenvalues -- 2.73306 2.74821 2.76068 2.76600 2.77395 Alpha virt. eigenvalues -- 2.77862 2.78350 2.79382 2.80494 2.81189 Alpha virt. eigenvalues -- 2.82119 2.84962 2.85891 2.86751 2.87299 Alpha virt. eigenvalues -- 2.87352 2.87641 2.89071 2.90256 2.92686 Alpha virt. eigenvalues -- 2.94764 2.96486 2.97223 2.97390 2.97687 Alpha virt. eigenvalues -- 3.00352 3.01001 3.02652 3.04157 3.04515 Alpha virt. eigenvalues -- 3.06055 3.06857 3.07227 3.09475 3.11461 Alpha virt. eigenvalues -- 3.11835 3.12590 3.15339 3.16560 3.18900 Alpha virt. eigenvalues -- 3.20159 3.22110 3.22474 3.24519 3.25467 Alpha virt. eigenvalues -- 3.26335 3.27948 3.28477 3.29528 3.30447 Alpha virt. eigenvalues -- 3.32297 3.33200 3.34153 3.34844 3.37208 Alpha virt. eigenvalues -- 3.38597 3.38656 3.39931 3.41541 3.42389 Alpha virt. eigenvalues -- 3.43097 3.44057 3.44775 3.45673 3.46169 Alpha virt. eigenvalues -- 3.46627 3.46857 3.48059 3.48977 3.49395 Alpha virt. eigenvalues -- 3.51380 3.51600 3.52566 3.53222 3.55336 Alpha virt. eigenvalues -- 3.56589 3.57039 3.57727 3.59971 3.60863 Alpha virt. eigenvalues -- 3.62148 3.62666 3.63284 3.63897 3.65588 Alpha virt. eigenvalues -- 3.65922 3.66997 3.67657 3.69446 3.69833 Alpha virt. eigenvalues -- 3.70748 3.71412 3.72070 3.72355 3.73523 Alpha virt. eigenvalues -- 3.74776 3.75186 3.76591 3.77066 3.78012 Alpha virt. eigenvalues -- 3.78957 3.79945 3.80525 3.80994 3.84040 Alpha virt. eigenvalues -- 3.85056 3.85611 3.86418 3.87409 3.88024 Alpha virt. eigenvalues -- 3.88114 3.89087 3.89885 3.90678 3.92772 Alpha virt. eigenvalues -- 3.93839 3.94786 3.96115 3.96617 3.97473 Alpha virt. eigenvalues -- 3.98396 3.98894 4.00659 4.02417 4.03675 Alpha virt. eigenvalues -- 4.04489 4.05151 4.05982 4.07365 4.08247 Alpha virt. eigenvalues -- 4.09279 4.09467 4.10778 4.11511 4.15335 Alpha virt. eigenvalues -- 4.15912 4.19148 4.21956 4.22694 4.24524 Alpha virt. eigenvalues -- 4.25515 4.27017 4.30124 4.32149 4.34815 Alpha virt. eigenvalues -- 4.37549 4.39375 4.39837 4.44656 4.51435 Alpha virt. eigenvalues -- 4.57917 4.63640 4.66113 4.66407 4.67417 Alpha virt. eigenvalues -- 4.69978 4.76886 4.77275 4.80246 4.96607 Alpha virt. eigenvalues -- 4.97333 4.98196 5.02445 5.21023 5.42063 Alpha virt. eigenvalues -- 5.42534 5.44117 5.53141 5.57570 6.10865 Alpha virt. eigenvalues -- 6.15010 6.94437 6.97805 7.12623 7.16650 Alpha virt. eigenvalues -- 7.18936 7.34987 7.37235 7.40621 7.45965 Alpha virt. eigenvalues -- 7.59602 23.81436 23.84918 24.03339 24.04292 Alpha virt. eigenvalues -- 24.10755 24.12798 24.14227 24.16198 24.16900 Alpha virt. eigenvalues -- 24.20315 24.21508 24.24751 24.25932 24.26780 Alpha virt. eigenvalues -- 24.27977 24.33027 24.39478 50.12656 50.35537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.282748 0.694199 -1.160432 -1.325648 -0.027787 -0.374236 2 O 0.694199 8.713689 -0.126945 -0.021725 -0.028231 -0.001339 3 C -1.160432 -0.126945 10.762188 0.934273 -0.675768 -0.649270 4 C -1.325648 -0.021725 0.934273 9.211141 -0.383694 0.224562 5 C -0.027787 -0.028231 -0.675768 -0.383694 7.511971 0.536444 6 C -0.374236 -0.001339 -0.649270 0.224562 0.536444 5.903501 7 C 0.912744 0.164173 -0.978395 -0.758655 0.006430 -0.002338 8 C 0.025640 -0.066114 -0.029594 -0.894982 -0.331603 0.423278 9 H 0.056626 -0.008727 -0.052883 0.022963 -0.014272 0.028380 10 H 0.003960 0.000352 0.018932 -0.027465 0.034814 -0.092474 11 H 0.000051 0.000013 -0.002447 0.028695 -0.067980 0.418756 12 H 0.011635 0.000034 0.042043 -0.041670 0.396511 -0.095562 13 H 0.017245 0.000809 -0.012073 0.312859 -0.088553 0.013045 14 C -3.583168 -0.264221 -0.942861 0.956154 0.212268 -0.047921 15 C 0.947963 -0.244824 -0.205539 -1.214093 -0.216364 -0.015645 16 C -0.930977 0.195640 0.142454 0.332784 0.008445 -0.000528 17 C 0.180798 -0.009729 -0.031031 -0.130041 -0.012292 -0.004709 18 C -0.503198 0.014984 0.594894 0.282711 -0.020835 0.039010 19 C 0.727356 -0.004466 -0.286192 0.284321 0.134518 0.022088 20 H 0.029257 0.001425 0.020584 -0.019933 -0.003147 -0.005323 21 H 0.006468 0.000038 0.000715 0.000841 -0.000199 -0.000055 22 H 0.001905 0.000018 0.000110 0.000487 0.000014 0.000019 23 H 0.003214 0.000470 0.001014 -0.000549 -0.000017 -0.000026 24 H 0.066493 -0.000186 -0.010204 -0.003792 -0.000533 -0.000353 25 C 1.427831 -0.236096 -2.764092 -1.186851 -0.817096 -0.129207 26 C -1.459059 0.026875 0.819162 -0.048548 0.003128 -0.028072 27 C -0.242630 -0.048714 -0.304959 -0.068571 -0.005291 -0.010006 28 C -0.001993 0.013389 0.030025 0.001645 0.000597 -0.000221 29 H -0.000574 0.000020 -0.000072 -0.000084 -0.000006 0.000000 30 H 0.003570 -0.000090 0.000025 -0.000261 -0.000022 -0.000000 31 H -0.000556 -0.000254 0.000125 0.000218 0.000018 -0.000000 32 O 0.039644 -0.000133 -0.006969 0.005012 -0.000784 -0.000379 33 H 0.044903 0.005898 -0.004658 -0.005119 0.000908 0.000036 34 H 0.002199 -0.004212 0.026180 -0.001162 -0.000801 -0.000135 35 H -0.052099 -0.003949 -0.030368 0.101178 0.023983 0.005777 36 H -0.064844 0.015371 0.053574 0.016743 0.001636 0.002388 7 8 9 10 11 12 1 C 0.912744 0.025640 0.056626 0.003960 0.000051 0.011635 2 O 0.164173 -0.066114 -0.008727 0.000352 0.000013 0.000034 3 C -0.978395 -0.029594 -0.052883 0.018932 -0.002447 0.042043 4 C -0.758655 -0.894982 0.022963 -0.027465 0.028695 -0.041670 5 C 0.006430 -0.331603 -0.014272 0.034814 -0.067980 0.396511 6 C -0.002338 0.423278 0.028380 -0.092474 0.418756 -0.095562 7 C 8.447950 -2.165480 -0.092841 0.470993 -0.053009 0.024943 8 C -2.165480 9.287365 0.400923 -0.087700 0.000816 -0.017474 9 H -0.092841 0.400923 0.528809 -0.005516 -0.000419 0.000121 10 H 0.470993 -0.087700 -0.005516 0.637759 -0.006569 -0.000549 11 H -0.053009 0.000816 -0.000419 -0.006569 0.640510 -0.006324 12 H 0.024943 -0.017474 0.000121 -0.000549 -0.006324 0.639671 13 H 0.007929 0.027535 -0.000423 0.000167 -0.000584 -0.005644 14 C -0.096051 -0.775484 -0.023201 0.000922 -0.001057 0.000050 15 C 0.057649 0.864210 -0.001037 0.001055 -0.000299 0.000265 16 C 0.015270 -0.329506 -0.001934 0.000089 -0.000027 -0.000073 17 C 0.003699 0.057416 0.000852 -0.000016 0.000012 0.000012 18 C -0.089391 -0.042110 -0.002975 -0.000018 -0.000026 -0.000878 19 C -0.060644 -0.299115 0.007698 -0.000786 0.000508 0.001705 20 H 0.007565 0.002072 -0.000021 -0.000001 0.000002 -0.000081 21 H 0.000033 -0.000489 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000031 -0.000127 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000229 0.001069 -0.000004 -0.000000 0.000000 -0.000000 24 H 0.002707 -0.002127 0.000441 -0.000003 0.000000 -0.000000 25 C 0.617892 0.539305 0.036795 -0.001060 0.000624 0.001528 26 C -0.098674 -0.501129 -0.008524 -0.000125 -0.000085 -0.000291 27 C 0.027528 0.006001 0.000590 -0.000006 0.000004 -0.000018 28 C -0.000125 -0.006489 -0.000098 -0.000001 -0.000000 -0.000003 29 H -0.000000 0.000064 0.000000 0.000000 -0.000000 0.000000 30 H 0.000001 0.000021 0.000000 0.000000 0.000000 0.000000 31 H -0.000011 -0.000172 0.000000 -0.000000 0.000000 0.000000 32 O 0.001079 -0.002746 -0.000002 -0.000000 0.000000 -0.000000 33 H 0.000049 0.007763 0.000002 0.000000 -0.000000 0.000000 34 H -0.001654 -0.011381 0.000018 -0.000000 0.000000 -0.000000 35 H -0.014388 -0.032035 -0.000097 0.000004 -0.000002 0.000011 36 H -0.014513 -0.007082 -0.000088 -0.000001 -0.000000 -0.000024 13 14 15 16 17 18 1 C 0.017245 -3.583168 0.947963 -0.930977 0.180798 -0.503198 2 O 0.000809 -0.264221 -0.244824 0.195640 -0.009729 0.014984 3 C -0.012073 -0.942861 -0.205539 0.142454 -0.031031 0.594894 4 C 0.312859 0.956154 -1.214093 0.332784 -0.130041 0.282711 5 C -0.088553 0.212268 -0.216364 0.008445 -0.012292 -0.020835 6 C 0.013045 -0.047921 -0.015645 -0.000528 -0.004709 0.039010 7 C 0.007929 -0.096051 0.057649 0.015270 0.003699 -0.089391 8 C 0.027535 -0.775484 0.864210 -0.329506 0.057416 -0.042110 9 H -0.000423 -0.023201 -0.001037 -0.001934 0.000852 -0.002975 10 H 0.000167 0.000922 0.001055 0.000089 -0.000016 -0.000018 11 H -0.000584 -0.001057 -0.000299 -0.000027 0.000012 -0.000026 12 H -0.005644 0.000050 0.000265 -0.000073 0.000012 -0.000878 13 H 0.636855 0.016715 0.010457 -0.001054 -0.001179 0.003037 14 C 0.016715 14.950326 -3.273109 1.834696 -1.389813 0.871198 15 C 0.010457 -3.273109 12.953184 -4.618497 0.967524 -1.094807 16 C -0.001054 1.834696 -4.618497 9.765294 -0.342435 0.845370 17 C -0.001179 -1.389813 0.967524 -0.342435 5.864142 -0.249500 18 C 0.003037 0.871198 -1.094807 0.845370 -0.249500 7.759684 19 C -0.024698 -1.913130 0.238098 -1.006674 0.756026 -2.030268 20 H -0.001461 -0.036509 -0.000970 0.010590 0.023544 -0.046964 21 H -0.000022 0.027060 -0.018191 0.025734 -0.083403 0.401986 22 H 0.000000 -0.003716 0.006762 -0.058313 0.421810 -0.074910 23 H -0.000001 0.025485 -0.083158 0.465020 -0.094260 0.030372 24 H -0.000000 -0.110840 0.424990 -0.107285 0.040395 -0.017518 25 C 0.034874 -2.059394 0.469918 -0.091911 0.077281 -0.330500 26 C -0.010517 0.827345 0.027421 0.274230 0.000766 0.126482 27 C 0.001018 -0.021350 -0.065234 -0.002106 0.000832 -0.024163 28 C -0.000259 -0.028672 0.002570 0.005343 0.001121 0.004648 29 H 0.000000 -0.000695 0.000306 -0.000021 0.000010 -0.000037 30 H 0.000001 0.000102 0.000432 0.000034 0.000040 -0.000287 31 H -0.000000 0.001089 -0.001020 -0.000079 -0.000037 0.000098 32 O 0.000013 -0.007374 -0.003952 0.000655 -0.000147 -0.000773 33 H -0.000005 -0.135592 0.074448 -0.043117 0.011539 -0.013225 34 H 0.000006 0.088086 -0.007057 0.010162 -0.001269 0.001388 35 H -0.000620 0.004634 -0.010907 0.003578 -0.000614 0.000377 36 H -0.002184 0.060765 0.014951 -0.006740 0.000783 0.034827 19 20 21 22 23 24 1 C 0.727356 0.029257 0.006468 0.001905 0.003214 0.066493 2 O -0.004466 0.001425 0.000038 0.000018 0.000470 -0.000186 3 C -0.286192 0.020584 0.000715 0.000110 0.001014 -0.010204 4 C 0.284321 -0.019933 0.000841 0.000487 -0.000549 -0.003792 5 C 0.134518 -0.003147 -0.000199 0.000014 -0.000017 -0.000533 6 C 0.022088 -0.005323 -0.000055 0.000019 -0.000026 -0.000353 7 C -0.060644 0.007565 0.000033 -0.000031 0.000229 0.002707 8 C -0.299115 0.002072 -0.000489 -0.000127 0.001069 -0.002127 9 H 0.007698 -0.000021 0.000000 -0.000000 -0.000004 0.000441 10 H -0.000786 -0.000001 -0.000000 0.000000 -0.000000 -0.000003 11 H 0.000508 0.000002 0.000000 -0.000000 0.000000 0.000000 12 H 0.001705 -0.000081 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.024698 -0.001461 -0.000022 0.000000 -0.000001 -0.000000 14 C -1.913130 -0.036509 0.027060 -0.003716 0.025485 -0.110840 15 C 0.238098 -0.000970 -0.018191 0.006762 -0.083158 0.424990 16 C -1.006674 0.010590 0.025734 -0.058313 0.465020 -0.107285 17 C 0.756026 0.023544 -0.083403 0.421810 -0.094260 0.040395 18 C -2.030268 -0.046964 0.401986 -0.074910 0.030372 -0.017518 19 C 9.659894 0.315470 -0.039356 0.031368 -0.028228 0.056067 20 H 0.315470 0.642505 -0.006365 -0.000559 0.000181 -0.000349 21 H -0.039356 -0.006365 0.638981 -0.006227 -0.000539 0.000118 22 H 0.031368 -0.000559 -0.006227 0.639546 -0.006576 -0.000415 23 H -0.028228 0.000181 -0.000539 -0.006576 0.636595 -0.004886 24 H 0.056067 -0.000349 0.000118 -0.000415 -0.004886 0.517075 25 C -0.234937 0.008097 0.001377 0.000259 0.000764 0.019958 26 C -0.063049 0.005161 -0.000152 -0.000480 -0.000364 -0.007036 27 C 0.001885 0.001093 -0.000032 -0.000028 0.000030 0.001505 28 C 0.019288 0.000051 -0.000017 -0.000004 -0.000021 0.000040 29 H -0.000142 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H -0.000201 0.000000 0.000000 -0.000000 0.000000 -0.000002 31 H 0.000577 -0.000001 0.000000 -0.000000 -0.000000 0.000002 32 O 0.004800 0.000082 -0.000000 0.000000 -0.000000 0.000001 33 H 0.063589 -0.000974 -0.000032 -0.000001 -0.000036 -0.000652 34 H -0.016201 -0.000095 -0.000001 -0.000000 -0.000003 0.000210 35 H 0.027202 -0.000628 -0.000003 0.000000 -0.000002 -0.000158 36 H 0.023890 -0.004291 -0.000037 -0.000000 -0.000002 -0.000177 25 26 27 28 29 30 1 C 1.427831 -1.459059 -0.242630 -0.001993 -0.000574 0.003570 2 O -0.236096 0.026875 -0.048714 0.013389 0.000020 -0.000090 3 C -2.764092 0.819162 -0.304959 0.030025 -0.000072 0.000025 4 C -1.186851 -0.048548 -0.068571 0.001645 -0.000084 -0.000261 5 C -0.817096 0.003128 -0.005291 0.000597 -0.000006 -0.000022 6 C -0.129207 -0.028072 -0.010006 -0.000221 0.000000 -0.000000 7 C 0.617892 -0.098674 0.027528 -0.000125 -0.000000 0.000001 8 C 0.539305 -0.501129 0.006001 -0.006489 0.000064 0.000021 9 H 0.036795 -0.008524 0.000590 -0.000098 0.000000 0.000000 10 H -0.001060 -0.000125 -0.000006 -0.000001 0.000000 0.000000 11 H 0.000624 -0.000085 0.000004 -0.000000 -0.000000 0.000000 12 H 0.001528 -0.000291 -0.000018 -0.000003 0.000000 0.000000 13 H 0.034874 -0.010517 0.001018 -0.000259 0.000000 0.000001 14 C -2.059394 0.827345 -0.021350 -0.028672 -0.000695 0.000102 15 C 0.469918 0.027421 -0.065234 0.002570 0.000306 0.000432 16 C -0.091911 0.274230 -0.002106 0.005343 -0.000021 0.000034 17 C 0.077281 0.000766 0.000832 0.001121 0.000010 0.000040 18 C -0.330500 0.126482 -0.024163 0.004648 -0.000037 -0.000287 19 C -0.234937 -0.063049 0.001885 0.019288 -0.000142 -0.000201 20 H 0.008097 0.005161 0.001093 0.000051 0.000000 0.000000 21 H 0.001377 -0.000152 -0.000032 -0.000017 -0.000000 0.000000 22 H 0.000259 -0.000480 -0.000028 -0.000004 0.000000 -0.000000 23 H 0.000764 -0.000364 0.000030 -0.000021 -0.000000 0.000000 24 H 0.019958 -0.007036 0.001505 0.000040 0.000000 -0.000002 25 C 12.541005 -2.857857 0.913298 -0.288144 0.002279 0.015282 26 C -2.857857 9.373386 -0.841885 -0.008288 0.017916 -0.010461 27 C 0.913298 -0.841885 6.225395 -0.012448 -0.086652 0.009939 28 C -0.288144 -0.008288 -0.012448 5.730407 0.446684 0.341593 29 H 0.002279 0.017916 -0.086652 0.446684 0.552571 -0.026552 30 H 0.015282 -0.010461 0.009939 0.341593 -0.026552 0.571751 31 H -0.009711 0.033385 -0.070529 0.412419 -0.028877 -0.030418 32 O -0.064832 -0.019397 0.401762 -0.094264 0.003075 0.000668 33 H -0.024420 0.415850 -0.124805 0.028863 0.000551 -0.000916 34 H -0.148075 0.458422 -0.037895 -0.016579 -0.000369 0.000693 35 H 0.423005 -0.081873 -0.032110 0.004437 0.000008 -0.000054 36 H 0.210917 -0.029429 -0.007205 0.002016 -0.000012 -0.000015 31 32 33 34 35 36 1 C -0.000556 0.039644 0.044903 0.002199 -0.052099 -0.064844 2 O -0.000254 -0.000133 0.005898 -0.004212 -0.003949 0.015371 3 C 0.000125 -0.006969 -0.004658 0.026180 -0.030368 0.053574 4 C 0.000218 0.005012 -0.005119 -0.001162 0.101178 0.016743 5 C 0.000018 -0.000784 0.000908 -0.000801 0.023983 0.001636 6 C -0.000000 -0.000379 0.000036 -0.000135 0.005777 0.002388 7 C -0.000011 0.001079 0.000049 -0.001654 -0.014388 -0.014513 8 C -0.000172 -0.002746 0.007763 -0.011381 -0.032035 -0.007082 9 H 0.000000 -0.000002 0.000002 0.000018 -0.000097 -0.000088 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000001 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000002 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000011 -0.000024 13 H -0.000000 0.000013 -0.000005 0.000006 -0.000620 -0.002184 14 C 0.001089 -0.007374 -0.135592 0.088086 0.004634 0.060765 15 C -0.001020 -0.003952 0.074448 -0.007057 -0.010907 0.014951 16 C -0.000079 0.000655 -0.043117 0.010162 0.003578 -0.006740 17 C -0.000037 -0.000147 0.011539 -0.001269 -0.000614 0.000783 18 C 0.000098 -0.000773 -0.013225 0.001388 0.000377 0.034827 19 C 0.000577 0.004800 0.063589 -0.016201 0.027202 0.023890 20 H -0.000001 0.000082 -0.000974 -0.000095 -0.000628 -0.004291 21 H 0.000000 -0.000000 -0.000032 -0.000001 -0.000003 -0.000037 22 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 23 H -0.000000 -0.000000 -0.000036 -0.000003 -0.000002 -0.000002 24 H 0.000002 0.000001 -0.000652 0.000210 -0.000158 -0.000177 25 C -0.009711 -0.064832 -0.024420 -0.148075 0.423005 0.210917 26 C 0.033385 -0.019397 0.415850 0.458422 -0.081873 -0.029429 27 C -0.070529 0.401762 -0.124805 -0.037895 -0.032110 -0.007205 28 C 0.412419 -0.094264 0.028863 -0.016579 0.004437 0.002016 29 H -0.028877 0.003075 0.000551 -0.000369 0.000008 -0.000012 30 H -0.030418 0.000668 -0.000916 0.000693 -0.000054 -0.000015 31 H 0.561308 0.005879 -0.001056 0.001108 -0.000009 -0.000014 32 O 0.005879 8.210711 0.001335 -0.003407 0.005374 0.002105 33 H -0.001056 0.001335 0.636279 -0.040384 0.009757 -0.007843 34 H 0.001108 -0.003407 -0.040384 0.507890 -0.005147 0.009797 35 H -0.000009 0.005374 0.009757 -0.005147 0.583736 -0.041204 36 H -0.000014 0.002105 -0.007843 0.009797 -0.041204 0.679789 Mulliken charges: 1 1 C 0.240749 2 O -0.777443 3 C 0.828454 4 C -0.583744 5 C -0.176413 6 C -0.159485 7 C -0.342664 8 C -0.040542 9 H 0.128844 10 H 0.053245 11 H 0.048836 12 H 0.050065 13 H 0.066714 14 C 0.837264 15 C 0.012499 16 C -0.394113 17 C -0.058128 18 C -0.468682 19 C -0.368263 20 H 0.059992 21 H 0.051770 22 H 0.049087 23 H 0.054226 24 H 0.136513 25 C -0.098107 26 C -0.334235 27 C 0.415757 28 C -0.587510 29 H 0.120609 30 H 0.125127 31 H 0.126516 32 O -0.477035 33 H 0.101062 34 H 0.189672 35 H 0.113207 36 H 0.056154 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240749 2 O -0.777443 3 C 0.828454 4 C -0.517030 5 C -0.126349 6 C -0.110649 7 C -0.289419 8 C 0.088302 14 C 0.837264 15 C 0.149012 16 C -0.339887 17 C -0.009041 18 C -0.416912 19 C -0.308270 25 C 0.071254 26 C -0.043500 27 C 0.415757 28 C -0.215258 32 O -0.477035 Electronic spatial extent (au): = 5648.9098 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4632 Y= 3.0665 Z= -2.8892 Tot= 4.2385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.0979 YY= -143.9544 ZZ= -126.7938 XY= 9.0977 XZ= 3.2639 YZ= -0.6727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1492 YY= -8.0057 ZZ= 9.1549 XY= 9.0977 XZ= 3.2639 YZ= -0.6727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.6433 YYY= 14.6657 ZZZ= -20.8161 XYY= -20.3084 XXY= 30.8586 XXZ= 24.6691 XZZ= -0.3114 YZZ= 5.4334 YYZ= 16.7804 XYZ= -15.0591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4573.0696 YYYY= -3082.9206 ZZZZ= -896.3053 XXXY= 78.8482 XXXZ= 21.2329 YYYX= 47.8184 YYYZ= -18.8836 ZZZX= -7.5715 ZZZY= 20.5966 XXYY= -1413.1982 XXZZ= -877.2360 YYZZ= -631.3311 XXYZ= -48.9806 YYXZ= 49.6057 ZZXY= 5.6218 N-N= 1.348043947502D+03 E-N=-4.597529768541D+03 KE= 8.053421466711D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C17H17O2(1-)\ESSELMAN\3 1-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C17H17O2(-1)\\-1,1\C,-0 .0988379649,-0.0854047103,-0.0454355836\O,-0.2373285947,-0.2028762639, 1.279876341\C,1.4104510059,-0.0546040467,-0.4708629248\C,1.8991572742, 0.4300850796,-1.6881161437\C,3.2641869871,0.4337280964,-1.9715626725\C ,4.1751234302,-0.0557475224,-1.040831905\C,3.7023576791,-0.5350907244, 0.1793866598\C,2.3401367166,-0.5236600696,0.4594970804\H,1.9386969977, -0.8513534421,1.4114327597\H,4.4029323822,-0.9098966677,0.9200653338\H ,5.2382063574,-0.0541162868,-1.2593088753\H,3.6159105387,0.8258149308, -2.9212381248\H,1.2170485441,0.8279759617,-2.4301532292\C,-0.752003251 6,-1.3059650063,-0.8079947171\C,-1.2486984978,-2.3477436502,-0.0242122 872\C,-1.8546468469,-3.461968369,-0.5985826058\C,-1.9866337305,-3.5564 025137,-1.9817601735\C,-1.5000240191,-2.5232604015,-2.7788408563\C,-0. 8882468616,-1.4156108375,-2.1956811493\H,-0.5109193622,-0.632445526,-2 .843032321\H,-1.5948994335,-2.5806250531,-3.8591804729\H,-2.4620934758 ,-4.4210083814,-2.4338020029\H,-2.2296390072,-4.2606231703,0.035209573 7\H,-1.1382175209,-2.224541543,1.0477961725\C,-0.7839629577,1.24397928 55,-0.5601756778\C,-2.1798695407,1.3424918719,0.0292020926\C,-2.864948 2586,2.6757407768,-0.0343093001\C,-4.3426388867,2.6744164187,0.3469820 355\H,-4.6863034214,3.6954292602,0.5115344732\H,-4.9234910594,2.229305 5226,-0.4673381824\H,-4.5189675546,2.0656787314,1.2371777191\O,-2.3232 674839,3.7182266546,-0.3527025276\H,-2.8547823957,0.5875907416,-0.3939 821493\H,-2.0743591752,1.0544726229,1.0897405254\H,-0.18250399,2.07841 53077,-0.194077252\H,-0.8192228112,1.3223953814,-1.6520337882\\Version =ES64L-G16RevC.01\State=1-A\HF=-808.7600956\RMSD=3.464e-09\RMSF=4.087e -06\Dipole=-0.6748989,-0.7201667,-1.3441223\Quadrupole=3.1976282,-9.69 49257,6.4972975,3.1640396,-1.1900325,-2.9135189\PG=C01 [X(C17H17O2)]\\ @ The archive entry for this job was punched. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 23 hours 5 minutes 9.2 seconds. Elapsed time: 0 days 1 hours 27 minutes 1.8 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 15:00:59 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-1704971/385344/Gau-233281.chk" ------------ C17H17O2(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0988379649,-0.0854047103,-0.0454355836 O,0,-0.2373285947,-0.2028762639,1.279876341 C,0,1.4104510059,-0.0546040467,-0.4708629248 C,0,1.8991572742,0.4300850796,-1.6881161437 C,0,3.2641869871,0.4337280964,-1.9715626725 C,0,4.1751234302,-0.0557475224,-1.040831905 C,0,3.7023576791,-0.5350907244,0.1793866598 C,0,2.3401367166,-0.5236600696,0.4594970804 H,0,1.9386969977,-0.8513534421,1.4114327597 H,0,4.4029323822,-0.9098966677,0.9200653338 H,0,5.2382063574,-0.0541162868,-1.2593088753 H,0,3.6159105387,0.8258149308,-2.9212381248 H,0,1.2170485441,0.8279759617,-2.4301532292 C,0,-0.7520032516,-1.3059650063,-0.8079947171 C,0,-1.2486984978,-2.3477436502,-0.0242122872 C,0,-1.8546468469,-3.461968369,-0.5985826058 C,0,-1.9866337305,-3.5564025137,-1.9817601735 C,0,-1.5000240191,-2.5232604015,-2.7788408563 C,0,-0.8882468616,-1.4156108375,-2.1956811493 H,0,-0.5109193622,-0.632445526,-2.843032321 H,0,-1.5948994335,-2.5806250531,-3.8591804729 H,0,-2.4620934758,-4.4210083814,-2.4338020029 H,0,-2.2296390072,-4.2606231703,0.0352095737 H,0,-1.1382175209,-2.224541543,1.0477961725 C,0,-0.7839629577,1.2439792855,-0.5601756778 C,0,-2.1798695407,1.3424918719,0.0292020926 C,0,-2.8649482586,2.6757407768,-0.0343093001 C,0,-4.3426388867,2.6744164187,0.3469820355 H,0,-4.6863034214,3.6954292602,0.5115344732 H,0,-4.9234910594,2.2293055226,-0.4673381824 H,0,-4.5189675546,2.0656787314,1.2371777191 O,0,-2.3232674839,3.7182266546,-0.3527025276 H,0,-2.8547823957,0.5875907416,-0.3939821493 H,0,-2.0743591752,1.0544726229,1.0897405254 H,0,-0.18250399,2.0784153077,-0.194077252 H,0,-0.8192228112,1.3223953814,-1.6520337882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5684 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5805 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.5816 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3984 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3942 calculate D2E/DX2 analytically ! ! R8 R(4,13) 1.0836 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.3913 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.086 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3936 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3908 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3951 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.3987 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3923 calculate D2E/DX2 analytically ! ! R19 R(15,24) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0864 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3927 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3933 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.086 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0839 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.5184 calculate D2E/DX2 analytically ! ! R28 R(25,35) 1.0918 calculate D2E/DX2 analytically ! ! R29 R(25,36) 1.0952 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.5003 calculate D2E/DX2 analytically ! ! R31 R(26,33) 1.0975 calculate D2E/DX2 analytically ! ! R32 R(26,34) 1.104 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.5261 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.2172 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.0898 calculate D2E/DX2 analytically ! ! R36 R(28,30) 1.0948 calculate D2E/DX2 analytically ! ! R37 R(28,31) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.7211 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.5564 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 110.5727 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 106.3789 calculate D2E/DX2 analytically ! ! A5 A(3,1,25) 108.1835 calculate D2E/DX2 analytically ! ! A6 A(14,1,25) 108.2438 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 125.3964 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 116.9598 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.6271 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.3365 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.223 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.434 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2744 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.726 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.9987 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.9882 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.4075 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.6013 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.3837 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 119.7966 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.8164 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 121.3781 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 116.1128 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 122.4927 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 116.9208 calculate D2E/DX2 analytically ! ! A26 A(1,14,19) 125.4154 calculate D2E/DX2 analytically ! ! A27 A(15,14,19) 117.6571 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 121.3839 calculate D2E/DX2 analytically ! ! A29 A(14,15,24) 115.7315 calculate D2E/DX2 analytically ! ! A30 A(16,15,24) 122.8825 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3463 calculate D2E/DX2 analytically ! ! A32 A(15,16,23) 119.86 calculate D2E/DX2 analytically ! ! A33 A(17,16,23) 119.7934 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.0142 calculate D2E/DX2 analytically ! ! A35 A(16,17,22) 120.6105 calculate D2E/DX2 analytically ! ! A36 A(18,17,22) 120.3753 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.2405 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 119.9764 calculate D2E/DX2 analytically ! ! A39 A(19,18,21) 119.783 calculate D2E/DX2 analytically ! ! A40 A(14,19,18) 121.3564 calculate D2E/DX2 analytically ! ! A41 A(14,19,20) 120.1333 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 118.5097 calculate D2E/DX2 analytically ! ! A43 A(1,25,26) 109.0521 calculate D2E/DX2 analytically ! ! A44 A(1,25,35) 107.1346 calculate D2E/DX2 analytically ! ! A45 A(1,25,36) 113.4884 calculate D2E/DX2 analytically ! ! A46 A(26,25,35) 109.0682 calculate D2E/DX2 analytically ! ! A47 A(26,25,36) 110.6532 calculate D2E/DX2 analytically ! ! A48 A(35,25,36) 107.295 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 117.4519 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 111.7803 calculate D2E/DX2 analytically ! ! A51 A(25,26,34) 105.5502 calculate D2E/DX2 analytically ! ! A52 A(27,26,33) 108.308 calculate D2E/DX2 analytically ! ! A53 A(27,26,34) 108.4298 calculate D2E/DX2 analytically ! ! A54 A(33,26,34) 104.4619 calculate D2E/DX2 analytically ! ! A55 A(26,27,28) 115.5181 calculate D2E/DX2 analytically ! ! A56 A(26,27,32) 124.6779 calculate D2E/DX2 analytically ! ! A57 A(28,27,32) 119.8022 calculate D2E/DX2 analytically ! ! A58 A(27,28,29) 110.0146 calculate D2E/DX2 analytically ! ! A59 A(27,28,30) 109.1618 calculate D2E/DX2 analytically ! ! A60 A(27,28,31) 111.1164 calculate D2E/DX2 analytically ! ! A61 A(29,28,30) 109.0203 calculate D2E/DX2 analytically ! ! A62 A(29,28,31) 110.3663 calculate D2E/DX2 analytically ! ! A63 A(30,28,31) 107.0874 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -160.6869 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 17.7883 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) 77.3538 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,8) -104.171 calculate D2E/DX2 analytically ! ! D5 D(25,1,3,4) -38.7498 calculate D2E/DX2 analytically ! ! D6 D(25,1,3,8) 139.7254 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -5.5421 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,19) 173.488 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 116.5217 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,19) -64.4482 calculate D2E/DX2 analytically ! ! D11 D(25,1,14,15) -127.4152 calculate D2E/DX2 analytically ! ! D12 D(25,1,14,19) 51.6149 calculate D2E/DX2 analytically ! ! D13 D(2,1,25,26) -48.2957 calculate D2E/DX2 analytically ! ! D14 D(2,1,25,35) 69.6185 calculate D2E/DX2 analytically ! ! D15 D(2,1,25,36) -172.1402 calculate D2E/DX2 analytically ! ! D16 D(3,1,25,26) -170.9358 calculate D2E/DX2 analytically ! ! D17 D(3,1,25,35) -53.0216 calculate D2E/DX2 analytically ! ! D18 D(3,1,25,36) 65.2197 calculate D2E/DX2 analytically ! ! D19 D(14,1,25,26) 74.1796 calculate D2E/DX2 analytically ! ! D20 D(14,1,25,35) -167.9062 calculate D2E/DX2 analytically ! ! D21 D(14,1,25,36) -49.6649 calculate D2E/DX2 analytically ! ! D22 D(1,3,4,5) 179.108 calculate D2E/DX2 analytically ! ! D23 D(1,3,4,13) 0.0527 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,5) 0.642 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,13) -178.4133 calculate D2E/DX2 analytically ! ! D26 D(1,3,8,7) -179.8541 calculate D2E/DX2 analytically ! ! D27 D(1,3,8,9) -1.2915 calculate D2E/DX2 analytically ! ! D28 D(4,3,8,7) -1.257 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) 177.3056 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 0.294 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -179.3686 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 179.3657 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,12) -0.2968 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) -0.6338 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,11) 179.9884 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,7) 179.0279 calculate D2E/DX2 analytically ! ! D37 D(12,5,6,11) -0.35 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 0.0283 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,10) -179.3133 calculate D2E/DX2 analytically ! ! D40 D(11,6,7,8) 179.4049 calculate D2E/DX2 analytically ! ! D41 D(11,6,7,10) 0.0633 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,3) 0.9419 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) -177.5278 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,3) -179.7166 calculate D2E/DX2 analytically ! ! D45 D(10,7,8,9) 1.8136 calculate D2E/DX2 analytically ! ! D46 D(1,14,15,16) 179.3626 calculate D2E/DX2 analytically ! ! D47 D(1,14,15,24) -0.1245 calculate D2E/DX2 analytically ! ! D48 D(19,14,15,16) 0.255 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,24) -179.232 calculate D2E/DX2 analytically ! ! D50 D(1,14,19,18) -178.9052 calculate D2E/DX2 analytically ! ! D51 D(1,14,19,20) 1.3693 calculate D2E/DX2 analytically ! ! D52 D(15,14,19,18) 0.1184 calculate D2E/DX2 analytically ! ! D53 D(15,14,19,20) -179.6071 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) -0.4253 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,23) 179.7816 calculate D2E/DX2 analytically ! ! D56 D(24,15,16,17) 179.0244 calculate D2E/DX2 analytically ! ! D57 D(24,15,16,23) -0.7686 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.213 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,22) -179.7341 calculate D2E/DX2 analytically ! ! D60 D(23,16,17,18) -179.9938 calculate D2E/DX2 analytically ! ! D61 D(23,16,17,22) 0.0591 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.1548 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,21) -179.9855 calculate D2E/DX2 analytically ! ! D64 D(22,17,18,19) -179.898 calculate D2E/DX2 analytically ! ! D65 D(22,17,18,21) -0.0383 calculate D2E/DX2 analytically ! ! D66 D(17,18,19,14) -0.3247 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) 179.4052 calculate D2E/DX2 analytically ! ! D68 D(21,18,19,14) 179.8153 calculate D2E/DX2 analytically ! ! D69 D(21,18,19,20) -0.4548 calculate D2E/DX2 analytically ! ! D70 D(1,25,26,27) 164.4294 calculate D2E/DX2 analytically ! ! D71 D(1,25,26,33) -69.5006 calculate D2E/DX2 analytically ! ! D72 D(1,25,26,34) 43.4751 calculate D2E/DX2 analytically ! ! D73 D(35,25,26,27) 47.7397 calculate D2E/DX2 analytically ! ! D74 D(35,25,26,33) 173.8097 calculate D2E/DX2 analytically ! ! D75 D(35,25,26,34) -73.2145 calculate D2E/DX2 analytically ! ! D76 D(36,25,26,27) -70.0642 calculate D2E/DX2 analytically ! ! D77 D(36,25,26,33) 56.0059 calculate D2E/DX2 analytically ! ! D78 D(36,25,26,34) 168.9816 calculate D2E/DX2 analytically ! ! D79 D(25,26,27,28) 169.9227 calculate D2E/DX2 analytically ! ! D80 D(25,26,27,32) -10.5733 calculate D2E/DX2 analytically ! ! D81 D(33,26,27,28) 42.1659 calculate D2E/DX2 analytically ! ! D82 D(33,26,27,32) -138.3302 calculate D2E/DX2 analytically ! ! D83 D(34,26,27,28) -70.635 calculate D2E/DX2 analytically ! ! D84 D(34,26,27,32) 108.8689 calculate D2E/DX2 analytically ! ! D85 D(26,27,28,29) 165.9907 calculate D2E/DX2 analytically ! ! D86 D(26,27,28,30) -74.4205 calculate D2E/DX2 analytically ! ! D87 D(26,27,28,31) 43.4617 calculate D2E/DX2 analytically ! ! D88 D(32,27,28,29) -13.5392 calculate D2E/DX2 analytically ! ! D89 D(32,27,28,30) 106.0496 calculate D2E/DX2 analytically ! ! D90 D(32,27,28,31) -136.0682 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 -0.098838 -0.085405 -0.045436 2 8 0 -0.237329 -0.202876 1.279876 3 6 0 1.410451 -0.054604 -0.470863 4 6 0 1.899157 0.430085 -1.688116 5 6 0 3.264187 0.433728 -1.971563 6 6 0 4.175123 -0.055748 -1.040832 7 6 0 3.702358 -0.535091 0.179387 8 6 0 2.340137 -0.523660 0.459497 9 1 0 1.938697 -0.851353 1.411433 10 1 0 4.402932 -0.909897 0.920065 11 1 0 5.238206 -0.054116 -1.259309 12 1 0 3.615911 0.825815 -2.921238 13 1 0 1.217049 0.827976 -2.430153 14 6 0 -0.752003 -1.305965 -0.807995 15 6 0 -1.248698 -2.347744 -0.024212 16 6 0 -1.854647 -3.461968 -0.598583 17 6 0 -1.986634 -3.556403 -1.981760 18 6 0 -1.500024 -2.523260 -2.778841 19 6 0 -0.888247 -1.415611 -2.195681 20 1 0 -0.510919 -0.632446 -2.843032 21 1 0 -1.594899 -2.580625 -3.859180 22 1 0 -2.462093 -4.421008 -2.433802 23 1 0 -2.229639 -4.260623 0.035210 24 1 0 -1.138218 -2.224542 1.047796 25 6 0 -0.783963 1.243979 -0.560176 26 6 0 -2.179870 1.342492 0.029202 27 6 0 -2.864948 2.675741 -0.034309 28 6 0 -4.342639 2.674416 0.346982 29 1 0 -4.686303 3.695429 0.511534 30 1 0 -4.923491 2.229306 -0.467338 31 1 0 -4.518968 2.065679 1.237178 32 8 0 -2.323267 3.718227 -0.352703 33 1 0 -2.854782 0.587591 -0.393982 34 1 0 -2.074359 1.054473 1.089741 35 1 0 -0.182504 2.078415 -0.194077 36 1 0 -0.819223 1.322395 -1.652034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337696 0.000000 3 C 1.568404 2.408786 0.000000 4 C 2.637445 3.711360 1.398379 0.000000 5 C 3.910166 4.820553 2.434524 1.394153 0.000000 6 C 4.388444 4.987692 2.822814 2.415581 1.391277 7 C 3.834299 4.103970 2.430335 2.769596 2.399414 8 C 2.528957 2.723830 1.396388 2.390886 2.771374 9 H 2.619292 2.274405 2.111135 3.354229 3.853961 10 H 4.677383 4.707586 3.408981 3.855782 3.385791 11 H 5.473437 6.037472 3.908114 3.401114 2.154542 12 H 4.785386 5.792670 3.412261 2.150450 1.085967 13 H 2.872751 4.116089 2.157584 1.083609 2.134599 14 C 1.580471 2.416795 2.521065 3.288941 4.528820 15 C 2.537875 2.706284 3.539642 4.515961 5.647556 16 C 3.845779 4.094632 4.720944 5.515996 6.577536 17 C 4.400108 4.994445 5.107405 5.574736 6.594874 18 C 3.921475 4.842703 4.460033 4.633181 5.665085 19 C 2.648806 3.738171 3.179835 3.381396 4.551153 20 H 2.880210 4.154246 3.106888 2.875982 4.018409 21 H 4.796767 5.822937 5.185905 5.097679 6.021640 22 H 5.485137 6.044305 6.157533 6.565795 7.521464 23 H 4.688205 4.688689 5.585424 6.482249 7.499746 24 H 2.617513 2.225442 3.675686 4.874208 5.963564 25 C 1.581650 2.403745 2.551421 3.022219 4.363031 26 C 2.524906 2.779535 3.884887 4.518864 5.870832 27 C 3.908377 4.113138 5.091601 5.520394 6.807780 28 C 5.077445 5.099282 6.419849 6.938203 8.261969 29 H 5.970742 5.964940 7.224837 7.672628 8.945097 30 H 5.367789 5.561329 6.733133 7.160728 8.516153 31 H 5.080335 4.845678 6.524646 7.240500 8.575358 32 O 4.417025 4.731966 5.309319 5.515802 6.680441 33 H 2.858258 3.205886 4.313994 4.929456 6.320935 34 H 2.547671 2.234225 3.976108 4.888270 6.185222 35 H 2.170533 2.716585 2.676544 3.046713 4.212378 36 H 2.254332 3.355764 2.874498 2.861313 4.191189 6 7 8 9 10 6 C 0.000000 7 C 1.393632 0.000000 8 C 2.416010 1.390769 0.000000 9 H 3.412945 2.174502 1.083844 0.000000 10 H 2.150950 1.086227 2.148587 2.513429 0.000000 11 H 1.085302 2.158706 3.401995 4.319168 2.485903 12 H 2.150767 3.387242 3.857208 4.939431 4.288089 13 H 3.385467 3.852844 3.382059 4.254257 4.939030 14 C 5.088598 4.627148 3.432181 3.517442 5.451277 15 C 5.975333 5.276374 4.054750 3.802598 5.907622 16 C 6.939456 6.328677 5.229665 5.024433 6.926519 17 C 7.148929 6.794373 5.820499 5.851433 7.500076 18 C 6.427798 6.306243 5.406669 5.672607 7.150507 19 C 5.368484 5.243082 4.274109 4.617496 6.161185 20 H 5.053662 5.186154 4.364293 4.914165 6.195468 21 H 6.900091 6.968154 6.194077 6.576933 7.848981 22 H 8.065266 7.741419 6.828024 6.848009 8.408621 23 H 7.736913 7.006352 5.918426 5.558069 7.483404 24 H 6.107178 5.199956 3.916381 3.388994 5.696398 25 C 5.149064 4.882532 3.731525 3.961128 5.808113 26 C 6.594390 6.176445 4.908985 4.866838 7.014283 27 C 7.618184 7.313317 6.129675 6.132338 8.160252 28 C 9.051635 8.663198 7.409443 7.281435 9.468936 29 H 9.747105 9.400918 8.195992 8.085399 10.197555 30 H 9.398678 9.081047 7.822923 7.753055 9.937890 31 H 9.234554 8.687526 7.372705 7.088080 9.410362 32 O 7.546223 7.394727 6.356147 6.492887 8.263246 33 H 7.088856 6.677219 5.380566 5.320482 7.526195 34 H 6.695369 6.060191 4.730273 4.454243 6.770734 35 H 4.925501 4.697025 3.682618 3.957360 5.585477 36 H 5.216928 5.220062 4.224694 4.660057 6.234559 11 12 13 14 15 11 H 0.000000 12 H 2.483572 0.000000 13 H 4.280032 2.448613 0.000000 14 C 6.136238 5.299901 3.325999 0.000000 15 C 6.990431 6.490659 4.685473 1.395107 0.000000 16 C 7.896745 7.328493 5.585122 2.430643 1.392326 17 C 8.061406 7.174605 5.448616 2.822500 2.416071 18 C 7.335489 6.116320 4.328377 2.434251 2.771633 19 C 6.345383 5.083095 3.085600 1.398663 2.390413 20 H 5.991251 4.377598 2.299820 2.157111 3.381170 21 H 7.735238 6.295722 4.644107 3.412472 3.857599 22 H 8.929938 8.044183 6.409987 3.907832 3.402481 23 H 8.668287 8.293545 6.622047 3.409458 2.150554 24 H 7.119850 6.903596 5.192425 2.106396 1.084706 25 C 6.200029 5.010825 2.770184 2.562158 3.661108 26 C 7.657586 6.524042 4.225187 3.123143 3.806280 27 C 8.637931 7.331993 5.081043 4.573522 5.277098 28 C 10.090474 8.799835 6.483205 5.483618 5.910359 29 H 10.755969 9.431085 7.192036 6.498755 6.973098 30 H 10.445158 8.995154 6.597166 5.478640 5.886411 31 H 10.292153 9.219866 6.919762 5.453506 5.635961 32 O 8.498729 7.087825 5.020278 5.283812 6.169165 33 H 8.164377 6.950801 4.558902 2.859832 3.366366 34 H 7.760194 6.965587 4.824346 3.304798 3.673919 35 H 5.921698 4.840906 2.919312 3.486439 4.555931 36 H 6.224264 4.639815 2.235245 2.761376 4.037843 16 17 18 19 20 16 C 0.000000 17 C 1.392666 0.000000 18 C 2.400095 1.392663 0.000000 19 C 2.769879 2.415617 1.393282 0.000000 20 H 3.853486 3.386598 2.134861 1.083876 0.000000 21 H 3.387585 2.151814 1.086014 2.150313 2.450097 22 H 2.157957 1.085333 2.155476 3.400898 4.281093 23 H 1.086352 2.150150 3.386687 3.856203 4.939833 24 H 2.180610 3.416413 3.855293 3.352163 4.250508 25 C 4.826363 5.148882 4.430272 3.123967 2.967652 26 C 4.856204 5.299101 4.826110 3.771674 3.864648 27 C 6.245846 6.588142 6.035320 5.031703 4.937051 28 C 6.688753 7.056692 6.698289 5.926743 5.982775 29 H 7.776823 8.129809 7.723409 6.919319 6.886033 30 H 6.467274 6.662809 6.296829 5.705767 5.770990 31 H 6.404959 6.955722 6.804468 6.089830 6.323958 32 O 7.199671 7.462398 6.746854 5.640225 5.330544 33 H 4.176250 4.521880 4.147326 3.335596 3.602781 34 H 4.826691 5.540937 5.300562 4.278104 4.555956 35 H 5.801339 6.180766 5.439879 4.088118 3.804417 36 H 5.007195 5.027349 4.064757 2.792310 2.309747 21 22 23 24 25 21 H 0.000000 22 H 2.484097 0.000000 23 H 4.288538 2.485111 0.000000 24 H 4.941030 4.324192 2.522332 0.000000 25 C 5.115530 6.198281 5.722334 3.839493 0.000000 26 C 5.554508 6.274072 5.603339 3.853090 1.518429 27 C 6.623598 7.502247 6.965744 5.307101 2.580112 28 C 7.270305 7.849475 7.256497 5.895697 3.941226 29 H 8.249169 8.916203 8.340315 6.922611 4.731430 30 H 6.761623 7.358813 7.044755 6.038268 4.256193 31 H 7.490740 7.732007 6.834314 5.465467 4.225628 32 O 7.245788 8.402226 7.988823 6.219504 2.921370 33 H 4.861327 5.422281 4.907157 3.596305 2.178706 34 H 6.159191 6.522774 5.420922 3.410287 2.103154 35 H 6.093808 7.242610 6.665339 4.579419 1.091817 36 H 4.550466 6.024689 6.000513 4.468960 1.095238 26 27 28 29 30 26 C 0.000000 27 C 1.500306 0.000000 28 C 2.559800 1.526091 0.000000 29 H 3.471479 2.157555 1.089794 0.000000 30 H 2.925825 2.150446 1.094820 1.778755 0.000000 31 H 2.730125 2.173622 1.092750 1.791828 1.759485 32 O 2.410504 1.217197 2.378436 2.516220 2.998531 33 H 1.097483 2.118924 2.667880 3.719286 2.642000 34 H 1.104006 2.125330 2.884615 3.759152 3.452865 35 H 2.140305 2.752786 4.237297 4.837027 4.751252 36 H 2.162942 2.938294 4.270654 5.026592 4.367036 31 32 33 34 35 31 H 0.000000 32 O 3.174859 0.000000 33 H 2.759518 3.175704 0.000000 34 H 2.649601 3.039438 1.740251 0.000000 35 H 4.566571 2.701298 3.066528 2.505147 0.000000 36 H 4.752697 3.112944 2.503225 3.027289 1.761424 36 36 H 0.000000 Stoichiometry C17H17O2(1-) Framework group C1[X(C17H17O2)] Deg. of freedom 102 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 -0.116347 -0.238842 0.555028 2 8 0 0.124711 -0.370743 1.864198 3 6 0 -1.538744 -0.775715 0.169746 4 6 0 -1.947554 -1.134324 -1.118562 5 6 0 -3.231088 -1.620642 -1.362891 6 6 0 -4.141119 -1.754005 -0.318999 7 6 0 -3.744520 -1.407177 0.971206 8 6 0 -2.458204 -0.934660 1.208605 9 1 0 -2.101247 -0.692216 2.202849 10 1 0 -4.440789 -1.516675 1.797710 11 1 0 -5.140921 -2.132176 -0.506783 12 1 0 -3.517625 -1.901017 -2.372153 13 1 0 -1.259556 -1.052447 -1.951726 14 6 0 -0.075340 1.276175 0.106773 15 6 0 0.076063 2.229136 1.114377 16 6 0 0.136981 3.589230 0.822819 17 6 0 0.055933 4.030522 -0.495593 18 6 0 -0.091121 3.092204 -1.514143 19 6 0 -0.158837 1.733697 -1.212302 20 1 0 -0.283234 1.028528 -2.025967 21 1 0 -0.155692 3.419007 -2.547804 22 1 0 0.107264 5.089415 -0.728097 23 1 0 0.251697 4.310234 1.627278 24 1 0 0.150473 1.839345 2.123888 25 6 0 0.957376 -1.034695 -0.290756 26 6 0 2.344917 -0.694295 0.223523 27 6 0 3.474208 -1.592948 -0.186409 28 6 0 4.873609 -1.085214 0.149504 29 1 0 5.598160 -1.892663 0.046060 30 1 0 5.138243 -0.277737 -0.540844 31 1 0 4.909549 -0.669045 1.159263 32 8 0 3.337684 -2.666974 -0.742645 33 1 0 2.624381 0.340327 -0.012963 34 1 0 2.265481 -0.713647 1.324498 35 1 0 0.768747 -2.098171 -0.131058 36 1 0 0.888639 -0.850004 -1.368119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4146963 0.2897284 0.2053546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 653 symmetry adapted cartesian basis functions of A symmetry. There are 615 symmetry adapted basis functions of A symmetry. 615 basis functions, 934 primitive gaussians, 653 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1348.0439475023 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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= 615 RedAO= T EigKep= 1.24D-06 NBF= 615 NBsUse= 613 1.00D-06 EigRej= 8.67D-07 NBFU= 613 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385344/Gau-233281.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) = -808.760095614 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 613 NBasis= 615 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 613 NOA= 68 NOB= 68 NVA= 545 NVB= 545 **** Warning!!: The largest alpha MO coefficient is 0.16821072D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 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=111111111111111111111111111111111111 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.66D+02 5.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 7.63D+01 1.20D+00. 108 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 7.63D-01 8.90D-02. 108 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.99D-03 4.95D-03. 108 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 9.44D-06 2.73D-04. 108 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.61D-08 7.85D-06. 44 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.22D-11 3.43D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 2.74D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 695 with 111 vectors. Isotropic polarizability for W= 0.000000 225.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.99767 -18.85734 -10.14562 -10.07227 -10.07175 Alpha occ. eigenvalues -- -10.05783 -10.05691 -10.05534 -10.05448 -10.05431 Alpha occ. eigenvalues -- -10.05183 -10.04956 -10.04734 -10.04205 -10.04144 Alpha occ. eigenvalues -- -10.03950 -10.03534 -10.03405 -10.02322 -0.92942 Alpha occ. eigenvalues -- -0.78528 -0.73173 -0.72926 -0.66514 -0.63746 Alpha occ. eigenvalues -- -0.62311 -0.62155 -0.62009 -0.61837 -0.53705 Alpha occ. eigenvalues -- -0.49132 -0.48153 -0.47881 -0.47264 -0.42439 Alpha occ. eigenvalues -- -0.40800 -0.39626 -0.38071 -0.35502 -0.35374 Alpha occ. eigenvalues -- -0.33689 -0.33040 -0.32883 -0.32586 -0.32183 Alpha occ. eigenvalues -- -0.31243 -0.30047 -0.29935 -0.29696 -0.28786 Alpha occ. eigenvalues -- -0.26958 -0.25563 -0.24907 -0.24378 -0.23474 Alpha occ. eigenvalues -- -0.23025 -0.21842 -0.21669 -0.21313 -0.19367 Alpha occ. eigenvalues -- -0.17666 -0.13957 -0.13725 -0.13177 -0.13004 Alpha occ. eigenvalues -- -0.11520 -0.04676 -0.04537 Alpha virt. eigenvalues -- 0.08981 0.09229 0.09449 0.09666 0.09873 Alpha virt. eigenvalues -- 0.10323 0.10961 0.11423 0.11828 0.11991 Alpha virt. eigenvalues -- 0.12236 0.12891 0.13136 0.13688 0.13787 Alpha virt. eigenvalues -- 0.14596 0.15109 0.15332 0.16097 0.16344 Alpha virt. eigenvalues -- 0.16767 0.17234 0.17559 0.17996 0.18636 Alpha virt. eigenvalues -- 0.19211 0.19615 0.19692 0.20423 0.20565 Alpha virt. eigenvalues -- 0.21374 0.21831 0.22269 0.22777 0.23110 Alpha virt. eigenvalues -- 0.23358 0.23568 0.24079 0.24511 0.25421 Alpha virt. eigenvalues -- 0.25454 0.25726 0.25998 0.26114 0.26576 Alpha virt. eigenvalues -- 0.26790 0.26958 0.27452 0.28323 0.28569 Alpha virt. eigenvalues -- 0.28959 0.29287 0.29469 0.29724 0.29997 Alpha virt. eigenvalues -- 0.30064 0.30146 0.30411 0.30954 0.31222 Alpha virt. eigenvalues -- 0.31304 0.31589 0.32173 0.32526 0.32629 Alpha virt. eigenvalues -- 0.33069 0.33279 0.33522 0.34034 0.34095 Alpha virt. eigenvalues -- 0.34853 0.35163 0.35256 0.35833 0.36184 Alpha virt. eigenvalues -- 0.36256 0.36739 0.37266 0.37554 0.37919 Alpha virt. eigenvalues -- 0.38359 0.38577 0.39053 0.39175 0.39706 Alpha virt. eigenvalues -- 0.39777 0.40634 0.40915 0.41619 0.41979 Alpha virt. eigenvalues -- 0.42064 0.42607 0.42926 0.43769 0.44257 Alpha virt. eigenvalues -- 0.44612 0.44787 0.45240 0.45887 0.46784 Alpha virt. eigenvalues -- 0.47403 0.47501 0.48453 0.49393 0.49757 Alpha virt. eigenvalues -- 0.51041 0.51810 0.52693 0.52904 0.53342 Alpha virt. eigenvalues -- 0.54384 0.55887 0.57184 0.57974 0.58593 Alpha virt. eigenvalues -- 0.59251 0.60042 0.60152 0.60915 0.61484 Alpha virt. eigenvalues -- 0.61996 0.62213 0.62287 0.62474 0.63350 Alpha virt. eigenvalues -- 0.63730 0.64004 0.64678 0.65531 0.66166 Alpha virt. eigenvalues -- 0.66998 0.67807 0.67903 0.68405 0.68754 Alpha virt. eigenvalues -- 0.68907 0.69687 0.70572 0.70788 0.71772 Alpha virt. eigenvalues -- 0.72378 0.73017 0.73595 0.73788 0.74075 Alpha virt. eigenvalues -- 0.74378 0.75190 0.75839 0.76086 0.76287 Alpha virt. eigenvalues -- 0.76490 0.77110 0.77469 0.78393 0.78477 Alpha virt. eigenvalues -- 0.78597 0.78952 0.79912 0.80823 0.81177 Alpha virt. eigenvalues -- 0.81519 0.81598 0.82166 0.82379 0.83198 Alpha virt. eigenvalues -- 0.83688 0.84438 0.84996 0.85110 0.85592 Alpha virt. eigenvalues -- 0.86352 0.87359 0.88067 0.88233 0.88895 Alpha virt. eigenvalues -- 0.89398 0.89560 0.89847 0.90442 0.90736 Alpha virt. eigenvalues -- 0.91232 0.91426 0.91708 0.92391 0.92996 Alpha virt. eigenvalues -- 0.93937 0.94348 0.94579 0.95013 0.95111 Alpha virt. eigenvalues -- 0.95594 0.96067 0.96488 0.96877 0.98375 Alpha virt. eigenvalues -- 0.99238 1.00213 1.00444 1.01842 1.02185 Alpha virt. eigenvalues -- 1.03105 1.04084 1.04763 1.05943 1.07521 Alpha virt. eigenvalues -- 1.09148 1.10108 1.11561 1.12159 1.12833 Alpha virt. eigenvalues -- 1.14016 1.14874 1.15990 1.16272 1.16940 Alpha virt. eigenvalues -- 1.18517 1.19769 1.20280 1.21037 1.21732 Alpha virt. eigenvalues -- 1.23447 1.24345 1.25207 1.26035 1.26387 Alpha virt. eigenvalues -- 1.28464 1.29548 1.29897 1.30787 1.31422 Alpha virt. eigenvalues -- 1.32235 1.33340 1.33856 1.34989 1.36192 Alpha virt. eigenvalues -- 1.36436 1.36887 1.37421 1.37650 1.39244 Alpha virt. eigenvalues -- 1.39794 1.40181 1.42238 1.42487 1.43177 Alpha virt. eigenvalues -- 1.43500 1.44319 1.44907 1.45156 1.46064 Alpha virt. eigenvalues -- 1.46606 1.46686 1.47372 1.48322 1.48929 Alpha virt. eigenvalues -- 1.49715 1.50243 1.50664 1.51874 1.52928 Alpha virt. eigenvalues -- 1.54420 1.55108 1.55679 1.57856 1.58776 Alpha virt. eigenvalues -- 1.59236 1.60143 1.61351 1.61512 1.63742 Alpha virt. eigenvalues -- 1.64619 1.65830 1.67294 1.67339 1.68358 Alpha virt. eigenvalues -- 1.69596 1.70194 1.70364 1.71444 1.72394 Alpha virt. eigenvalues -- 1.73626 1.75166 1.75357 1.77684 1.79118 Alpha virt. eigenvalues -- 1.79171 1.79882 1.81138 1.81398 1.83104 Alpha virt. eigenvalues -- 1.83818 1.85523 1.85808 1.87286 1.91143 Alpha virt. eigenvalues -- 1.91488 1.92498 1.93101 1.93618 1.94623 Alpha virt. eigenvalues -- 1.95952 1.97912 1.99541 2.01260 2.02319 Alpha virt. eigenvalues -- 2.03141 2.04666 2.06316 2.08718 2.09670 Alpha virt. eigenvalues -- 2.10450 2.13048 2.14052 2.14248 2.15451 Alpha virt. eigenvalues -- 2.21462 2.22812 2.25868 2.27256 2.28532 Alpha virt. eigenvalues -- 2.31639 2.32409 2.33446 2.35748 2.36395 Alpha virt. eigenvalues -- 2.37659 2.39240 2.40108 2.42106 2.44999 Alpha virt. eigenvalues -- 2.45892 2.46663 2.48452 2.48749 2.48887 Alpha virt. eigenvalues -- 2.50441 2.52830 2.55491 2.56733 2.60745 Alpha virt. eigenvalues -- 2.61443 2.63586 2.65998 2.70111 2.70685 Alpha virt. eigenvalues -- 2.73306 2.74821 2.76068 2.76600 2.77395 Alpha virt. eigenvalues -- 2.77862 2.78350 2.79382 2.80494 2.81189 Alpha virt. eigenvalues -- 2.82119 2.84962 2.85891 2.86751 2.87299 Alpha virt. eigenvalues -- 2.87352 2.87641 2.89071 2.90256 2.92686 Alpha virt. eigenvalues -- 2.94764 2.96486 2.97223 2.97390 2.97687 Alpha virt. eigenvalues -- 3.00352 3.01001 3.02652 3.04157 3.04515 Alpha virt. eigenvalues -- 3.06055 3.06857 3.07227 3.09475 3.11461 Alpha virt. eigenvalues -- 3.11835 3.12590 3.15339 3.16560 3.18900 Alpha virt. eigenvalues -- 3.20159 3.22110 3.22474 3.24519 3.25467 Alpha virt. eigenvalues -- 3.26335 3.27948 3.28477 3.29528 3.30447 Alpha virt. eigenvalues -- 3.32297 3.33200 3.34153 3.34844 3.37208 Alpha virt. eigenvalues -- 3.38597 3.38656 3.39931 3.41541 3.42389 Alpha virt. eigenvalues -- 3.43097 3.44057 3.44775 3.45673 3.46169 Alpha virt. eigenvalues -- 3.46627 3.46857 3.48059 3.48977 3.49395 Alpha virt. eigenvalues -- 3.51380 3.51600 3.52566 3.53222 3.55336 Alpha virt. eigenvalues -- 3.56589 3.57039 3.57727 3.59971 3.60863 Alpha virt. eigenvalues -- 3.62148 3.62666 3.63284 3.63897 3.65588 Alpha virt. eigenvalues -- 3.65922 3.66997 3.67657 3.69446 3.69833 Alpha virt. eigenvalues -- 3.70748 3.71412 3.72070 3.72355 3.73523 Alpha virt. eigenvalues -- 3.74776 3.75186 3.76591 3.77066 3.78012 Alpha virt. eigenvalues -- 3.78957 3.79945 3.80525 3.80994 3.84040 Alpha virt. eigenvalues -- 3.85056 3.85611 3.86418 3.87409 3.88024 Alpha virt. eigenvalues -- 3.88114 3.89087 3.89885 3.90678 3.92772 Alpha virt. eigenvalues -- 3.93839 3.94786 3.96115 3.96617 3.97473 Alpha virt. eigenvalues -- 3.98396 3.98894 4.00659 4.02417 4.03675 Alpha virt. eigenvalues -- 4.04489 4.05151 4.05982 4.07365 4.08247 Alpha virt. eigenvalues -- 4.09279 4.09467 4.10778 4.11511 4.15335 Alpha virt. eigenvalues -- 4.15912 4.19148 4.21956 4.22694 4.24524 Alpha virt. eigenvalues -- 4.25515 4.27017 4.30124 4.32149 4.34815 Alpha virt. eigenvalues -- 4.37549 4.39375 4.39837 4.44656 4.51435 Alpha virt. eigenvalues -- 4.57917 4.63640 4.66113 4.66407 4.67417 Alpha virt. eigenvalues -- 4.69978 4.76886 4.77275 4.80246 4.96607 Alpha virt. eigenvalues -- 4.97333 4.98196 5.02445 5.21023 5.42063 Alpha virt. eigenvalues -- 5.42534 5.44117 5.53141 5.57570 6.10865 Alpha virt. eigenvalues -- 6.15010 6.94437 6.97805 7.12623 7.16650 Alpha virt. 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27 C -0.242630 -0.048714 -0.304959 -0.068571 -0.005291 -0.010006 28 C -0.001993 0.013389 0.030025 0.001645 0.000597 -0.000221 29 H -0.000574 0.000020 -0.000072 -0.000084 -0.000006 0.000000 30 H 0.003570 -0.000090 0.000025 -0.000261 -0.000022 -0.000000 31 H -0.000556 -0.000254 0.000125 0.000218 0.000018 -0.000000 32 O 0.039644 -0.000133 -0.006969 0.005012 -0.000784 -0.000379 33 H 0.044903 0.005898 -0.004658 -0.005119 0.000908 0.000036 34 H 0.002199 -0.004212 0.026180 -0.001162 -0.000801 -0.000135 35 H -0.052099 -0.003949 -0.030368 0.101178 0.023983 0.005777 36 H -0.064844 0.015371 0.053574 0.016743 0.001636 0.002388 7 8 9 10 11 12 1 C 0.912744 0.025640 0.056626 0.003960 0.000051 0.011635 2 O 0.164173 -0.066114 -0.008727 0.000352 0.000013 0.000034 3 C -0.978395 -0.029594 -0.052883 0.018932 -0.002447 0.042043 4 C -0.758655 -0.894982 0.022963 -0.027465 0.028695 -0.041670 5 C 0.006430 -0.331603 -0.014272 0.034814 -0.067980 0.396511 6 C -0.002338 0.423278 0.028380 -0.092474 0.418756 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-0.000000 0.000000 -0.000002 31 H 0.000577 -0.000001 0.000000 -0.000000 -0.000000 0.000002 32 O 0.004800 0.000082 -0.000000 0.000000 -0.000000 0.000001 33 H 0.063589 -0.000974 -0.000032 -0.000001 -0.000036 -0.000652 34 H -0.016201 -0.000095 -0.000001 -0.000000 -0.000003 0.000210 35 H 0.027202 -0.000628 -0.000003 0.000000 -0.000002 -0.000158 36 H 0.023890 -0.004291 -0.000037 -0.000000 -0.000002 -0.000177 25 26 27 28 29 30 1 C 1.427831 -1.459059 -0.242630 -0.001993 -0.000574 0.003570 2 O -0.236096 0.026875 -0.048714 0.013389 0.000020 -0.000090 3 C -2.764092 0.819162 -0.304959 0.030025 -0.000072 0.000025 4 C -1.186851 -0.048548 -0.068571 0.001645 -0.000084 -0.000261 5 C -0.817096 0.003129 -0.005291 0.000597 -0.000006 -0.000022 6 C -0.129207 -0.028072 -0.010006 -0.000221 0.000000 -0.000000 7 C 0.617892 -0.098674 0.027528 -0.000125 -0.000000 0.000001 8 C 0.539305 -0.501129 0.006001 -0.006489 0.000064 0.000021 9 H 0.036795 -0.008524 0.000590 -0.000098 0.000000 0.000000 10 H -0.001060 -0.000125 -0.000006 -0.000001 0.000000 0.000000 11 H 0.000624 -0.000085 0.000004 -0.000000 -0.000000 0.000000 12 H 0.001528 -0.000291 -0.000018 -0.000003 0.000000 0.000000 13 H 0.034874 -0.010517 0.001018 -0.000259 0.000000 0.000001 14 C -2.059394 0.827345 -0.021350 -0.028672 -0.000695 0.000102 15 C 0.469918 0.027421 -0.065234 0.002570 0.000306 0.000432 16 C -0.091911 0.274230 -0.002106 0.005343 -0.000021 0.000034 17 C 0.077281 0.000766 0.000832 0.001121 0.000010 0.000040 18 C -0.330500 0.126482 -0.024163 0.004648 -0.000037 -0.000287 19 C -0.234937 -0.063049 0.001885 0.019288 -0.000142 -0.000201 20 H 0.008097 0.005161 0.001093 0.000051 0.000000 0.000000 21 H 0.001377 -0.000152 -0.000032 -0.000017 -0.000000 0.000000 22 H 0.000259 -0.000480 -0.000028 -0.000004 0.000000 -0.000000 23 H 0.000764 -0.000364 0.000030 -0.000021 -0.000000 0.000000 24 H 0.019958 -0.007036 0.001505 0.000040 0.000000 -0.000002 25 C 12.541005 -2.857857 0.913298 -0.288144 0.002279 0.015282 26 C -2.857857 9.373386 -0.841885 -0.008288 0.017916 -0.010461 27 C 0.913298 -0.841885 6.225395 -0.012448 -0.086652 0.009939 28 C -0.288144 -0.008288 -0.012448 5.730407 0.446684 0.341593 29 H 0.002279 0.017916 -0.086652 0.446684 0.552571 -0.026552 30 H 0.015282 -0.010461 0.009939 0.341593 -0.026552 0.571751 31 H -0.009711 0.033385 -0.070529 0.412419 -0.028877 -0.030418 32 O -0.064832 -0.019397 0.401762 -0.094264 0.003075 0.000668 33 H -0.024420 0.415850 -0.124805 0.028863 0.000551 -0.000916 34 H -0.148075 0.458422 -0.037895 -0.016579 -0.000369 0.000693 35 H 0.423005 -0.081873 -0.032110 0.004437 0.000008 -0.000054 36 H 0.210917 -0.029429 -0.007205 0.002016 -0.000012 -0.000015 31 32 33 34 35 36 1 C -0.000556 0.039644 0.044903 0.002199 -0.052099 -0.064844 2 O -0.000254 -0.000133 0.005898 -0.004212 -0.003949 0.015371 3 C 0.000125 -0.006969 -0.004658 0.026180 -0.030368 0.053574 4 C 0.000218 0.005012 -0.005119 -0.001162 0.101178 0.016743 5 C 0.000018 -0.000784 0.000908 -0.000801 0.023983 0.001636 6 C -0.000000 -0.000379 0.000036 -0.000135 0.005777 0.002388 7 C -0.000011 0.001079 0.000049 -0.001654 -0.014388 -0.014513 8 C -0.000172 -0.002746 0.007763 -0.011381 -0.032035 -0.007082 9 H 0.000000 -0.000002 0.000002 0.000018 -0.000097 -0.000088 10 H -0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000001 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000002 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000011 -0.000024 13 H -0.000000 0.000013 -0.000005 0.000006 -0.000620 -0.002184 14 C 0.001089 -0.007374 -0.135592 0.088086 0.004634 0.060765 15 C -0.001020 -0.003952 0.074448 -0.007057 -0.010907 0.014951 16 C -0.000079 0.000655 -0.043117 0.010162 0.003578 -0.006740 17 C -0.000037 -0.000147 0.011539 -0.001269 -0.000614 0.000783 18 C 0.000098 -0.000773 -0.013225 0.001388 0.000377 0.034827 19 C 0.000577 0.004800 0.063589 -0.016201 0.027202 0.023890 20 H -0.000001 0.000082 -0.000974 -0.000095 -0.000628 -0.004291 21 H 0.000000 -0.000000 -0.000032 -0.000001 -0.000003 -0.000037 22 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 23 H -0.000000 -0.000000 -0.000036 -0.000003 -0.000002 -0.000002 24 H 0.000002 0.000001 -0.000652 0.000210 -0.000158 -0.000177 25 C -0.009711 -0.064832 -0.024420 -0.148075 0.423005 0.210917 26 C 0.033385 -0.019397 0.415850 0.458422 -0.081873 -0.029429 27 C -0.070529 0.401762 -0.124805 -0.037895 -0.032110 -0.007205 28 C 0.412419 -0.094264 0.028863 -0.016579 0.004437 0.002016 29 H -0.028877 0.003075 0.000551 -0.000369 0.000008 -0.000012 30 H -0.030418 0.000668 -0.000916 0.000693 -0.000054 -0.000015 31 H 0.561308 0.005879 -0.001056 0.001108 -0.000009 -0.000014 32 O 0.005879 8.210711 0.001335 -0.003407 0.005374 0.002105 33 H -0.001056 0.001335 0.636279 -0.040384 0.009757 -0.007843 34 H 0.001108 -0.003407 -0.040384 0.507890 -0.005147 0.009797 35 H -0.000009 0.005374 0.009757 -0.005147 0.583736 -0.041204 36 H -0.000014 0.002105 -0.007843 0.009797 -0.041204 0.679789 Mulliken charges: 1 1 C 0.240749 2 O -0.777443 3 C 0.828454 4 C -0.583744 5 C -0.176413 6 C -0.159485 7 C -0.342664 8 C -0.040542 9 H 0.128844 10 H 0.053245 11 H 0.048836 12 H 0.050065 13 H 0.066714 14 C 0.837264 15 C 0.012499 16 C -0.394113 17 C -0.058128 18 C -0.468682 19 C -0.368263 20 H 0.059992 21 H 0.051770 22 H 0.049087 23 H 0.054226 24 H 0.136513 25 C -0.098107 26 C -0.334234 27 C 0.415757 28 C -0.587510 29 H 0.120609 30 H 0.125127 31 H 0.126516 32 O -0.477035 33 H 0.101062 34 H 0.189672 35 H 0.113207 36 H 0.056154 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240749 2 O -0.777443 3 C 0.828454 4 C -0.517030 5 C -0.126349 6 C -0.110649 7 C -0.289419 8 C 0.088302 14 C 0.837264 15 C 0.149012 16 C -0.339887 17 C -0.009041 18 C -0.416911 19 C -0.308270 25 C 0.071254 26 C -0.043500 27 C 0.415757 28 C -0.215258 32 O -0.477035 APT charges: 1 1 C 0.669168 2 O -0.992149 3 C -0.026635 4 C -0.104186 5 C -0.003537 6 C -0.099852 7 C 0.027879 8 C -0.124494 9 H 0.110809 10 H -0.020893 11 H -0.009886 12 H -0.017904 13 H 0.026936 14 C -0.072340 15 C -0.120161 16 C 0.025394 17 C -0.092854 18 C -0.003318 19 C -0.099394 20 H 0.029483 21 H -0.017895 22 H -0.008717 23 H -0.020520 24 H 0.113070 25 C -0.035557 26 C -0.179959 27 C 0.929355 28 C -0.120032 29 H -0.024488 30 H -0.004478 31 H 0.003381 32 O -0.770334 33 H -0.015863 34 H 0.129944 35 H -0.023442 36 H -0.056531 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.669168 2 O -0.992149 3 C -0.026635 4 C -0.077250 5 C -0.021441 6 C -0.109738 7 C 0.006986 8 C -0.013685 14 C -0.072340 15 C -0.007091 16 C 0.004874 17 C -0.101571 18 C -0.021213 19 C -0.069910 25 C -0.115530 26 C -0.065879 27 C 0.929355 28 C -0.145616 32 O -0.770334 Electronic spatial extent (au): = 5648.9098 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4632 Y= 3.0665 Z= -2.8892 Tot= 4.2385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.0979 YY= -143.9544 ZZ= -126.7938 XY= 9.0977 XZ= 3.2639 YZ= -0.6727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1492 YY= -8.0057 ZZ= 9.1549 XY= 9.0977 XZ= 3.2639 YZ= -0.6727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.6433 YYY= 14.6657 ZZZ= -20.8161 XYY= -20.3084 XXY= 30.8586 XXZ= 24.6691 XZZ= -0.3114 YZZ= 5.4334 YYZ= 16.7804 XYZ= -15.0591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4573.0695 YYYY= -3082.9206 ZZZZ= -896.3053 XXXY= 78.8482 XXXZ= 21.2329 YYYX= 47.8184 YYYZ= -18.8836 ZZZX= -7.5715 ZZZY= 20.5966 XXYY= -1413.1982 XXZZ= -877.2360 YYZZ= -631.3311 XXYZ= -48.9806 YYXZ= 49.6057 ZZXY= 5.6218 N-N= 1.348043947502D+03 E-N=-4.597529769851D+03 KE= 8.053421469078D+02 Exact polarizability: 243.967 19.955 231.564 1.226 6.001 202.169 Approx polarizability: 319.377 28.389 337.426 0.063 17.766 371.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0208 -0.0004 0.0002 0.0005 2.4637 3.3895 Low frequencies --- 18.0776 35.8940 37.5812 Diagonal vibrational polarizability: 75.6701164 64.9041770 78.9995994 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.0294 35.8919 37.5808 Red. masses -- 3.7421 5.2133 3.7304 Frc consts -- 0.0007 0.0040 0.0031 IR Inten -- 0.0912 0.3038 4.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 -0.06 0.06 -0.01 -0.02 -0.00 2 8 -0.01 -0.04 -0.00 -0.09 -0.03 0.07 -0.01 -0.03 -0.00 3 6 -0.00 -0.02 -0.01 -0.05 -0.03 0.03 -0.01 -0.01 -0.01 4 6 0.06 -0.16 0.01 -0.04 -0.02 0.03 -0.00 -0.00 -0.02 5 6 0.05 -0.15 0.00 -0.05 0.02 0.00 -0.01 0.01 -0.03 6 6 -0.01 0.02 -0.03 -0.07 0.05 -0.01 -0.02 0.02 -0.04 7 6 -0.07 0.17 -0.05 -0.09 0.04 -0.01 -0.02 0.01 -0.03 8 6 -0.07 0.15 -0.04 -0.08 0.00 0.02 -0.02 -0.00 -0.02 9 1 -0.12 0.25 -0.05 -0.09 -0.01 0.02 -0.03 -0.01 -0.02 10 1 -0.12 0.30 -0.08 -0.11 0.07 -0.02 -0.03 0.02 -0.04 11 1 -0.02 0.03 -0.04 -0.08 0.09 -0.03 -0.02 0.03 -0.05 12 1 0.10 -0.27 0.02 -0.04 0.03 -0.00 -0.00 0.02 -0.03 13 1 0.11 -0.30 0.04 -0.02 -0.03 0.04 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.02 0.01 -0.07 0.02 -0.00 -0.01 0.01 15 6 0.15 -0.03 0.01 -0.03 -0.04 0.01 0.03 -0.03 0.02 16 6 0.17 -0.03 0.01 0.04 -0.05 -0.03 0.05 -0.03 0.03 17 6 0.02 -0.02 0.03 0.16 -0.09 -0.05 0.04 -0.01 0.04 18 6 -0.16 -0.00 0.04 0.20 -0.12 -0.03 0.01 0.00 0.03 19 6 -0.17 -0.00 0.03 0.12 -0.10 0.00 -0.01 -0.00 0.02 20 1 -0.31 0.01 0.05 0.16 -0.12 0.02 -0.04 0.01 0.01 21 1 -0.29 0.01 0.05 0.29 -0.15 -0.05 0.00 0.01 0.03 22 1 0.03 -0.02 0.03 0.22 -0.10 -0.08 0.06 -0.01 0.05 23 1 0.30 -0.04 0.00 0.01 -0.03 -0.04 0.07 -0.04 0.04 24 1 0.25 -0.04 -0.00 -0.11 -0.02 0.02 0.03 -0.04 0.01 25 6 0.01 0.01 -0.01 -0.04 -0.09 0.11 -0.01 -0.01 0.00 26 6 0.00 0.01 0.02 -0.04 -0.01 0.07 -0.01 0.03 -0.02 27 6 0.01 0.03 -0.00 0.02 0.13 -0.06 -0.00 0.02 0.02 28 6 0.00 0.03 0.04 -0.01 0.21 -0.06 0.01 0.18 -0.27 29 1 0.01 0.04 0.01 0.06 0.29 -0.18 0.04 0.19 -0.11 30 1 0.01 0.06 0.07 -0.11 0.32 0.02 -0.11 -0.01 -0.54 31 1 -0.01 -0.01 0.05 -0.01 0.11 -0.01 0.09 0.48 -0.39 32 8 0.03 0.05 -0.05 0.09 0.18 -0.17 0.00 -0.12 0.27 33 1 -0.00 0.02 0.06 -0.15 0.03 0.10 -0.03 0.02 -0.06 34 1 -0.01 -0.03 0.02 0.03 -0.06 0.07 -0.01 0.06 -0.02 35 1 0.02 0.01 -0.05 -0.01 -0.08 0.19 0.01 -0.01 0.02 36 1 0.03 0.06 -0.01 -0.05 -0.17 0.10 -0.02 -0.03 -0.00 4 5 6 A A A Frequencies -- 44.6471 61.6452 79.1699 Red. masses -- 4.5071 4.5722 3.9261 Frc consts -- 0.0053 0.0102 0.0145 IR Inten -- 0.4912 4.2358 2.2936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.01 0.02 -0.07 -0.06 -0.02 -0.01 -0.09 2 8 -0.06 0.04 -0.01 0.06 -0.09 -0.07 0.03 -0.05 -0.10 3 6 -0.05 0.01 -0.01 0.00 -0.04 -0.02 -0.03 -0.00 -0.04 4 6 -0.06 0.07 -0.02 -0.09 0.08 -0.02 -0.05 -0.11 0.00 5 6 -0.03 -0.02 -0.01 -0.14 0.20 0.01 -0.05 -0.16 0.07 6 6 0.02 -0.18 0.01 -0.09 0.17 0.05 -0.03 -0.08 0.10 7 6 0.03 -0.24 0.02 0.01 0.02 0.05 -0.01 0.06 0.06 8 6 -0.00 -0.14 0.01 0.05 -0.08 0.02 -0.01 0.09 -0.01 9 1 0.02 -0.18 0.01 0.12 -0.17 0.02 0.00 0.17 -0.03 10 1 0.07 -0.36 0.04 0.05 -0.00 0.09 0.00 0.13 0.09 11 1 0.04 -0.25 0.02 -0.13 0.26 0.07 -0.02 -0.12 0.16 12 1 -0.04 0.03 -0.02 -0.22 0.31 -0.00 -0.06 -0.26 0.11 13 1 -0.10 0.18 -0.04 -0.13 0.11 -0.06 -0.07 -0.16 -0.02 14 6 -0.02 0.04 -0.01 0.00 -0.06 -0.04 -0.02 0.01 -0.03 15 6 0.15 0.03 -0.02 0.07 -0.08 -0.04 -0.09 -0.03 0.01 16 6 0.26 0.02 -0.03 0.04 -0.07 -0.02 -0.03 -0.02 0.07 17 6 0.20 0.03 -0.02 -0.05 -0.05 -0.00 0.12 0.02 0.07 18 6 0.02 0.04 -0.01 -0.11 -0.04 -0.01 0.18 0.06 0.03 19 6 -0.09 0.05 -0.00 -0.08 -0.04 -0.03 0.10 0.05 -0.02 20 1 -0.22 0.06 0.01 -0.12 -0.03 -0.03 0.14 0.08 -0.06 21 1 -0.04 0.05 -0.01 -0.18 -0.02 -0.00 0.29 0.10 0.03 22 1 0.29 0.02 -0.03 -0.07 -0.05 0.01 0.18 0.03 0.11 23 1 0.41 0.01 -0.04 0.09 -0.09 -0.01 -0.09 -0.05 0.10 24 1 0.19 0.02 -0.03 0.13 -0.09 -0.05 -0.17 -0.07 0.00 25 6 -0.05 0.04 -0.01 0.02 -0.05 -0.09 -0.02 0.03 -0.14 26 6 -0.06 0.04 0.00 0.01 0.02 -0.08 -0.03 0.07 -0.14 27 6 -0.06 0.04 0.03 0.07 0.04 0.05 -0.01 0.03 0.00 28 6 -0.06 0.03 0.07 0.01 0.10 0.19 -0.04 0.03 0.11 29 1 -0.06 0.03 0.07 0.05 0.12 0.30 -0.05 -0.00 0.30 30 1 -0.04 0.04 0.09 0.07 0.08 0.19 0.07 -0.06 0.04 31 1 -0.08 0.01 0.07 -0.11 0.13 0.18 -0.15 0.16 0.06 32 8 -0.05 0.04 0.02 0.16 0.02 0.07 0.03 0.00 0.05 33 1 -0.05 0.04 -0.00 -0.02 0.01 -0.14 -0.02 0.05 -0.22 34 1 -0.07 0.05 0.00 -0.04 0.09 -0.08 -0.08 0.16 -0.14 35 1 -0.05 0.04 -0.01 0.06 -0.05 -0.08 0.01 0.03 -0.16 36 1 -0.05 0.04 -0.01 -0.00 -0.05 -0.09 -0.05 0.05 -0.14 7 8 9 A A A Frequencies -- 97.9508 132.2345 162.8750 Red. masses -- 1.0928 3.0078 2.8755 Frc consts -- 0.0062 0.0310 0.0449 IR Inten -- 0.1488 5.0027 0.6308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.02 0.05 -0.00 -0.01 -0.03 2 8 -0.01 0.00 0.01 0.03 -0.01 0.05 0.03 -0.02 -0.03 3 6 0.00 0.00 0.01 0.02 -0.05 0.05 0.03 -0.10 -0.01 4 6 0.00 0.01 0.00 0.05 -0.03 0.03 0.01 -0.09 -0.00 5 6 0.01 0.01 -0.00 0.04 0.03 -0.03 -0.04 0.02 0.01 6 6 0.00 0.00 -0.01 -0.00 0.06 -0.06 -0.04 0.09 0.01 7 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.04 0.01 0.01 0.02 8 6 -0.00 -0.00 0.00 -0.01 -0.06 0.02 0.05 -0.09 0.01 9 1 -0.01 -0.01 0.00 -0.04 -0.08 0.03 0.08 -0.12 0.00 10 1 -0.01 -0.01 -0.01 -0.05 0.01 -0.06 0.02 0.04 0.03 11 1 0.00 0.00 -0.01 -0.02 0.12 -0.10 -0.08 0.20 0.02 12 1 0.01 0.01 -0.01 0.06 0.07 -0.04 -0.07 0.06 0.01 13 1 0.01 0.01 0.01 0.08 -0.05 0.05 0.01 -0.13 -0.01 14 6 0.00 -0.00 0.01 -0.05 -0.02 0.05 -0.12 0.01 -0.00 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.12 0.00 -0.00 16 6 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.01 0.05 -0.05 -0.02 0.11 -0.01 -0.02 18 6 -0.01 -0.01 -0.00 0.01 -0.07 -0.00 0.04 -0.00 -0.02 19 6 -0.00 -0.01 0.00 -0.04 -0.06 0.04 -0.10 0.01 -0.00 20 1 -0.00 -0.01 0.01 -0.05 -0.08 0.06 -0.14 0.01 -0.00 21 1 -0.01 -0.01 -0.00 0.04 -0.10 -0.01 0.10 -0.01 -0.02 22 1 -0.01 -0.00 -0.01 0.09 -0.06 -0.05 0.25 -0.02 -0.03 23 1 0.00 0.01 -0.01 0.02 0.00 -0.03 0.03 -0.00 -0.02 24 1 0.00 0.01 0.00 -0.04 0.02 0.04 -0.16 0.01 0.00 25 6 -0.00 -0.00 0.01 0.01 0.04 0.03 0.08 0.14 -0.07 26 6 -0.00 -0.01 0.02 0.04 0.22 -0.17 0.04 0.00 0.15 27 6 -0.00 -0.00 0.00 -0.02 0.07 -0.03 0.01 0.02 0.04 28 6 0.00 -0.02 0.02 0.02 -0.09 0.01 0.05 -0.04 -0.05 29 1 -0.08 -0.16 0.53 -0.07 -0.18 0.02 0.01 -0.07 -0.09 30 1 0.22 -0.42 -0.38 0.14 -0.10 0.05 0.03 -0.05 -0.07 31 1 -0.10 0.51 -0.20 0.04 -0.12 0.03 0.14 -0.03 -0.05 32 8 0.01 0.03 -0.06 -0.13 0.05 0.04 -0.06 0.04 0.01 33 1 0.01 -0.01 0.03 0.04 0.15 -0.49 0.10 0.04 0.42 34 1 0.01 -0.02 0.02 0.14 0.50 -0.16 -0.09 -0.25 0.14 35 1 -0.01 -0.00 0.01 0.14 0.04 0.16 0.06 0.11 -0.32 36 1 0.00 -0.00 0.01 -0.12 -0.09 0.02 0.20 0.37 -0.04 10 11 12 A A A Frequencies -- 193.9122 204.8405 223.6749 Red. masses -- 3.8512 5.3427 4.7307 Frc consts -- 0.0853 0.1321 0.1394 IR Inten -- 21.5502 2.9218 3.1636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.04 0.03 0.04 0.01 -0.03 -0.04 2 8 0.15 -0.05 0.01 -0.03 0.18 0.04 0.06 0.14 -0.02 3 6 0.02 0.02 0.11 -0.02 -0.08 0.06 0.08 -0.09 0.05 4 6 0.10 0.04 0.09 0.00 -0.09 0.05 0.12 -0.11 0.05 5 6 0.13 0.04 -0.01 -0.02 -0.01 -0.00 0.09 0.01 0.01 6 6 0.07 0.02 -0.07 -0.07 0.05 -0.04 0.05 0.13 -0.02 7 6 -0.01 -0.01 -0.03 -0.08 -0.03 -0.02 0.06 0.01 0.01 8 6 -0.03 -0.00 0.07 -0.06 -0.10 0.03 0.09 -0.10 0.05 9 1 -0.10 -0.03 0.10 -0.09 -0.11 0.05 0.10 -0.13 0.06 10 1 -0.07 -0.04 -0.09 -0.11 -0.00 -0.05 0.02 0.05 -0.01 11 1 0.08 0.02 -0.14 -0.10 0.14 -0.09 0.00 0.27 -0.06 12 1 0.20 0.06 -0.04 0.01 0.02 -0.02 0.09 0.05 -0.00 13 1 0.16 0.05 0.14 0.03 -0.11 0.07 0.17 -0.15 0.08 14 6 -0.05 0.02 0.08 -0.13 0.05 -0.05 0.02 -0.03 -0.16 15 6 -0.06 0.06 0.04 -0.13 0.04 -0.03 0.03 -0.11 -0.09 16 6 -0.02 0.05 -0.04 -0.00 0.04 0.02 0.01 -0.09 0.04 17 6 0.05 -0.01 -0.06 0.11 0.09 0.03 -0.02 0.03 0.09 18 6 0.01 -0.06 -0.02 0.00 0.12 0.01 0.01 0.11 0.00 19 6 -0.06 -0.03 0.06 -0.14 0.11 -0.03 0.03 0.07 -0.13 20 1 -0.08 -0.06 0.09 -0.20 0.15 -0.06 0.05 0.14 -0.20 21 1 0.05 -0.11 -0.03 0.04 0.16 0.02 0.00 0.21 0.03 22 1 0.12 -0.03 -0.11 0.26 0.09 0.05 -0.05 0.05 0.18 23 1 -0.01 0.09 -0.07 0.04 0.01 0.05 0.00 -0.17 0.11 24 1 -0.06 0.12 0.06 -0.17 0.01 -0.04 0.04 -0.22 -0.14 25 6 -0.09 0.04 -0.14 -0.01 -0.09 0.09 -0.05 -0.11 0.05 26 6 -0.09 -0.10 -0.09 0.07 -0.08 -0.10 -0.10 -0.02 0.05 27 6 -0.06 -0.05 -0.05 0.13 -0.10 -0.06 -0.12 0.02 0.03 28 6 -0.14 0.10 0.05 0.10 -0.04 -0.00 -0.15 0.07 0.02 29 1 -0.03 0.20 0.11 0.13 -0.01 0.01 -0.10 0.11 0.05 30 1 -0.20 0.14 0.08 0.10 -0.02 0.02 -0.19 0.07 0.00 31 1 -0.28 0.11 0.06 0.05 -0.05 0.01 -0.19 0.11 0.01 32 8 0.06 -0.08 -0.02 0.23 -0.12 -0.04 -0.14 0.04 -0.01 33 1 -0.06 -0.08 0.05 0.07 -0.12 -0.29 -0.16 -0.01 0.02 34 1 -0.18 -0.20 -0.09 0.22 0.09 -0.09 -0.11 0.02 0.05 35 1 -0.16 0.03 -0.31 -0.05 -0.06 0.26 -0.04 -0.10 0.17 36 1 -0.10 0.24 -0.10 -0.10 -0.24 0.07 -0.04 -0.23 0.03 13 14 15 A A A Frequencies -- 260.1975 282.0583 338.6050 Red. masses -- 4.5172 4.0689 5.3025 Frc consts -- 0.1802 0.1907 0.3582 IR Inten -- 2.2724 6.7045 7.1927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.02 0.00 -0.04 0.13 0.01 2 8 0.02 -0.04 0.01 -0.13 -0.03 0.03 -0.13 0.33 0.06 3 6 -0.03 -0.11 0.03 0.08 -0.03 -0.16 0.00 0.01 -0.03 4 6 -0.02 -0.19 0.05 0.03 -0.10 -0.14 0.00 -0.03 -0.02 5 6 -0.07 -0.07 0.00 -0.03 -0.03 -0.01 -0.01 -0.00 -0.00 6 6 -0.15 0.08 -0.05 0.03 0.09 0.06 -0.01 0.03 0.00 7 6 -0.10 -0.06 -0.02 0.16 0.04 0.03 0.02 -0.01 0.00 8 6 -0.05 -0.19 0.02 0.19 -0.04 -0.09 0.02 -0.01 -0.02 9 1 -0.08 -0.25 0.04 0.34 -0.05 -0.14 0.05 0.01 -0.03 10 1 -0.12 -0.02 -0.03 0.22 0.09 0.09 0.04 -0.02 0.02 11 1 -0.21 0.26 -0.09 -0.02 0.19 0.14 -0.03 0.07 0.01 12 1 -0.05 -0.04 -0.01 -0.13 -0.06 0.03 -0.03 0.00 0.00 13 1 -0.00 -0.25 0.06 -0.02 -0.18 -0.19 -0.00 -0.06 -0.03 14 6 0.12 0.06 0.05 -0.00 0.04 0.11 -0.00 -0.03 0.01 15 6 0.18 0.12 0.01 -0.03 0.10 0.08 0.06 -0.10 0.05 16 6 0.03 0.13 -0.04 -0.01 0.09 -0.01 0.03 -0.12 0.06 17 6 -0.13 0.10 -0.04 0.04 0.02 -0.04 -0.07 -0.16 0.06 18 6 0.04 0.05 -0.01 -0.01 -0.04 0.02 0.02 -0.13 0.02 19 6 0.20 0.04 0.04 -0.04 -0.01 0.11 0.07 -0.12 -0.00 20 1 0.29 0.01 0.05 -0.07 -0.06 0.16 0.12 -0.15 0.02 21 1 0.01 -0.01 -0.02 -0.02 -0.10 -0.00 0.02 -0.10 0.04 22 1 -0.34 0.11 -0.06 0.08 0.00 -0.10 -0.16 -0.15 0.06 23 1 -0.01 0.16 -0.06 -0.00 0.14 -0.06 0.04 -0.11 0.05 24 1 0.24 0.19 0.03 -0.06 0.18 0.11 0.08 -0.19 0.01 25 6 0.00 0.06 -0.06 -0.04 -0.05 0.07 -0.01 0.22 -0.08 26 6 0.00 0.01 -0.02 -0.03 -0.03 -0.04 0.03 0.02 -0.06 27 6 -0.00 -0.00 -0.01 -0.04 -0.05 -0.03 0.00 -0.04 -0.06 28 6 -0.01 0.01 0.00 -0.10 0.06 0.02 -0.04 0.02 0.01 29 1 -0.00 0.01 0.01 -0.01 0.13 0.08 0.02 0.07 0.06 30 1 -0.01 0.01 0.01 -0.15 0.08 0.03 -0.04 0.04 0.04 31 1 -0.03 0.00 0.01 -0.21 0.08 0.02 -0.14 0.02 0.02 32 8 0.00 -0.01 0.00 -0.00 -0.05 -0.03 0.06 -0.08 -0.02 33 1 0.03 0.01 0.04 -0.03 -0.06 -0.16 0.14 0.01 0.04 34 1 -0.03 -0.05 -0.02 0.06 0.07 -0.04 0.03 -0.06 -0.06 35 1 0.01 0.04 -0.17 -0.07 -0.02 0.22 -0.03 0.18 -0.37 36 1 0.00 0.17 -0.03 -0.09 -0.19 0.05 -0.02 0.49 -0.03 16 17 18 A A A Frequencies -- 360.4340 415.0997 417.6078 Red. masses -- 7.4259 2.8984 3.0348 Frc consts -- 0.5684 0.2942 0.3118 IR Inten -- 15.1256 4.2172 5.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.02 0.03 -0.02 0.03 0.05 -0.05 0.05 2 8 0.44 0.24 -0.06 0.01 -0.03 0.03 -0.02 -0.07 0.06 3 6 0.01 -0.01 -0.09 0.02 -0.04 0.01 0.03 -0.04 0.01 4 6 -0.13 -0.04 -0.09 -0.06 0.14 -0.02 0.01 -0.07 0.02 5 6 -0.16 -0.04 -0.05 0.02 -0.11 0.02 -0.06 0.11 -0.01 6 6 -0.14 -0.08 -0.03 -0.01 -0.04 0.00 -0.02 -0.06 0.01 7 6 -0.05 -0.02 -0.08 -0.06 0.13 -0.03 0.00 -0.08 0.01 8 6 -0.04 0.02 -0.13 0.03 -0.12 0.01 -0.06 0.12 -0.03 9 1 -0.09 0.07 -0.12 0.05 -0.21 0.02 -0.13 0.25 -0.04 10 1 0.00 0.01 -0.03 -0.12 0.33 -0.05 0.05 -0.17 0.03 11 1 -0.14 -0.11 0.03 -0.00 -0.06 0.01 0.00 -0.11 0.01 12 1 -0.18 -0.03 -0.05 0.06 -0.22 0.04 -0.11 0.26 -0.04 13 1 -0.20 -0.06 -0.15 -0.14 0.34 -0.07 0.03 -0.15 0.02 14 6 0.03 0.01 0.08 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 15 6 -0.00 0.03 0.09 -0.13 -0.00 -0.01 0.04 -0.02 -0.05 16 6 -0.03 0.02 0.04 0.11 -0.02 -0.02 -0.05 -0.01 -0.01 17 6 0.04 -0.06 0.01 0.01 0.01 -0.00 0.01 0.03 0.00 18 6 -0.00 -0.08 0.04 -0.11 0.03 0.00 0.05 0.04 -0.02 19 6 -0.06 -0.06 0.09 0.11 0.00 -0.03 -0.05 0.03 -0.04 20 1 -0.11 -0.11 0.15 0.28 0.01 -0.06 -0.13 0.07 -0.06 21 1 0.01 -0.12 0.03 -0.23 0.04 0.02 0.09 0.05 -0.02 22 1 0.10 -0.07 -0.05 0.03 0.01 0.01 0.01 0.04 0.03 23 1 -0.07 0.07 0.01 0.28 -0.04 -0.02 -0.13 -0.03 0.02 24 1 0.03 0.05 0.09 -0.23 -0.00 -0.00 0.07 -0.03 -0.06 25 6 0.05 -0.09 0.07 0.07 0.06 0.05 0.12 0.08 0.07 26 6 0.02 -0.03 0.06 0.08 0.02 0.01 0.13 0.04 0.02 27 6 -0.03 -0.01 0.03 -0.00 -0.06 -0.02 -0.00 -0.09 -0.04 28 6 -0.05 0.05 0.02 -0.07 0.05 0.02 -0.10 0.08 0.04 29 1 0.01 0.10 0.03 0.07 0.17 0.09 0.12 0.26 0.15 30 1 -0.12 0.05 -0.00 -0.15 0.08 0.03 -0.23 0.13 0.05 31 1 -0.08 0.07 0.01 -0.21 0.08 0.01 -0.33 0.13 0.02 32 8 -0.08 0.02 -0.01 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 33 1 -0.01 -0.03 0.05 0.15 -0.01 -0.04 0.24 -0.01 -0.09 34 1 -0.01 -0.00 0.06 0.14 0.05 0.01 0.24 0.10 0.02 35 1 0.00 -0.04 0.31 0.11 0.04 0.01 0.19 0.06 -0.02 36 1 0.06 -0.32 0.03 0.07 0.07 0.05 0.12 0.15 0.08 19 20 21 A A A Frequencies -- 422.4511 481.3930 488.0230 Red. masses -- 2.9332 2.6786 2.7887 Frc consts -- 0.3084 0.3657 0.3913 IR Inten -- 0.2586 2.7696 1.8319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 0.08 -0.08 0.05 0.03 -0.01 2 8 -0.01 -0.01 0.01 -0.02 -0.03 -0.10 -0.04 -0.01 0.00 3 6 0.00 -0.00 0.00 -0.06 0.15 0.01 -0.03 0.14 -0.00 4 6 -0.04 0.12 -0.02 0.01 -0.00 0.05 -0.01 -0.00 0.04 5 6 0.04 -0.11 0.02 0.04 -0.05 0.02 0.01 -0.06 0.03 6 6 0.00 -0.00 0.00 -0.03 0.09 -0.03 -0.06 0.07 -0.02 7 6 -0.04 0.11 -0.02 -0.01 -0.06 0.01 -0.01 -0.06 -0.00 8 6 0.04 -0.12 0.02 -0.02 -0.02 0.04 -0.01 -0.03 0.01 9 1 0.09 -0.23 0.03 0.01 -0.17 0.06 0.01 -0.16 0.03 10 1 -0.09 0.27 -0.04 0.02 -0.21 0.02 0.04 -0.18 0.02 11 1 0.00 -0.01 0.00 -0.05 0.15 -0.06 -0.07 0.12 -0.05 12 1 0.08 -0.24 0.04 0.11 -0.18 0.04 0.09 -0.18 0.04 13 1 -0.09 0.26 -0.05 0.08 -0.12 0.09 0.03 -0.13 0.05 14 6 -0.00 -0.00 -0.01 0.05 0.03 -0.00 0.19 -0.00 -0.03 15 6 0.18 -0.02 -0.03 -0.01 -0.00 0.03 -0.03 -0.01 0.00 16 6 -0.15 0.00 0.01 -0.02 -0.01 0.02 -0.08 -0.01 0.02 17 6 -0.01 -0.00 0.00 0.03 -0.05 0.00 0.12 -0.03 -0.00 18 6 0.16 -0.01 -0.02 -0.02 -0.03 -0.01 -0.08 0.00 -0.00 19 6 -0.16 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.02 20 1 -0.38 0.04 0.01 -0.05 -0.05 0.03 -0.20 0.00 0.01 21 1 0.34 -0.01 -0.03 -0.07 -0.01 0.00 -0.27 0.03 0.02 22 1 -0.03 0.00 0.01 0.05 -0.05 -0.00 0.20 -0.03 -0.00 23 1 -0.38 0.01 0.03 -0.06 0.02 0.00 -0.25 0.01 0.03 24 1 0.33 -0.04 -0.04 -0.05 -0.03 0.03 -0.20 -0.02 0.01 25 6 0.01 0.02 0.02 0.04 0.03 -0.00 0.03 -0.02 0.00 26 6 0.02 0.01 0.00 0.04 0.02 0.05 0.04 -0.01 -0.02 27 6 0.00 -0.01 -0.01 -0.01 -0.12 0.17 0.03 0.07 -0.16 28 6 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 0.02 0.02 29 1 0.02 0.04 0.02 0.10 0.15 -0.14 0.00 -0.01 0.19 30 1 -0.03 0.02 0.01 -0.35 -0.00 -0.16 0.25 0.07 0.16 31 1 -0.05 0.02 0.00 0.15 0.13 -0.06 -0.24 -0.05 0.07 32 8 -0.00 -0.01 -0.01 0.01 0.01 -0.08 -0.07 -0.03 0.06 33 1 0.04 0.00 -0.01 0.19 -0.10 -0.35 -0.06 0.08 0.29 34 1 0.05 0.01 0.00 -0.02 0.43 0.04 0.12 -0.35 -0.02 35 1 0.02 0.02 -0.00 0.00 0.05 0.11 0.04 -0.02 0.03 36 1 -0.00 0.05 0.02 0.15 -0.10 -0.03 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 507.3750 523.3414 580.1303 Red. masses -- 2.7851 4.7025 3.6602 Frc consts -- 0.4224 0.7588 0.7258 IR Inten -- 3.3095 10.2462 36.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.06 0.02 0.03 0.17 -0.02 0.06 -0.10 2 8 -0.05 0.06 0.09 0.15 -0.12 0.17 -0.02 -0.03 -0.12 3 6 0.05 -0.08 0.01 -0.01 0.13 -0.07 0.03 -0.11 0.04 4 6 -0.01 0.00 -0.00 -0.02 -0.02 -0.06 0.01 -0.03 0.04 5 6 -0.03 0.03 -0.00 -0.03 -0.07 -0.00 -0.01 0.07 -0.01 6 6 -0.00 -0.06 0.01 -0.06 0.07 -0.00 0.04 -0.08 0.01 7 6 -0.01 0.04 -0.02 0.05 -0.05 -0.02 -0.03 0.05 -0.00 8 6 0.01 -0.01 -0.02 0.04 0.01 -0.09 -0.01 -0.03 0.04 9 1 -0.03 0.06 -0.03 0.10 -0.12 -0.07 -0.07 0.12 0.03 10 1 -0.03 0.14 -0.02 0.16 -0.17 0.05 -0.13 0.24 -0.05 11 1 0.00 -0.09 0.02 -0.08 0.09 0.04 0.03 -0.06 -0.01 12 1 -0.05 0.11 -0.02 -0.01 -0.22 0.03 -0.06 0.27 -0.05 13 1 -0.06 0.07 -0.04 -0.04 -0.18 -0.09 -0.01 0.14 0.03 14 6 0.20 -0.04 -0.01 0.01 -0.01 -0.07 0.09 0.04 -0.00 15 6 -0.01 0.00 -0.02 -0.02 -0.06 -0.08 0.03 0.01 0.05 16 6 -0.08 0.02 -0.01 -0.00 -0.06 -0.01 -0.05 0.01 0.03 17 6 0.12 0.03 -0.02 0.01 -0.00 0.02 0.07 -0.05 -0.00 18 6 -0.08 0.02 0.02 -0.01 0.05 -0.03 -0.05 -0.02 -0.02 19 6 0.01 0.01 0.02 0.01 0.02 -0.10 0.03 -0.01 -0.01 20 1 -0.19 0.05 0.01 -0.01 0.07 -0.14 -0.08 -0.05 0.05 21 1 -0.29 0.01 0.03 -0.03 0.11 -0.01 -0.20 0.01 0.00 22 1 0.18 0.02 -0.02 0.01 0.01 0.08 0.06 -0.05 -0.01 23 1 -0.28 0.01 0.02 -0.01 -0.10 0.03 -0.20 0.06 0.01 24 1 -0.19 0.05 0.01 -0.03 -0.11 -0.09 -0.08 -0.01 0.04 25 6 -0.00 -0.04 -0.10 -0.15 0.16 0.14 0.02 0.09 0.09 26 6 -0.05 -0.02 -0.03 -0.08 0.05 0.02 -0.02 0.11 0.07 27 6 -0.02 -0.03 0.13 -0.07 0.02 0.02 -0.09 0.05 -0.05 28 6 0.00 -0.01 -0.01 -0.06 -0.07 -0.04 -0.18 -0.09 -0.05 29 1 -0.01 -0.01 -0.15 -0.21 -0.19 -0.15 -0.34 -0.23 -0.09 30 1 -0.16 -0.05 -0.12 -0.02 -0.12 -0.07 -0.02 -0.11 -0.02 31 1 0.22 0.04 -0.05 0.13 -0.10 -0.04 -0.11 -0.15 -0.03 32 8 0.01 0.05 -0.02 0.16 -0.00 0.00 0.18 -0.03 0.02 33 1 -0.03 -0.07 -0.24 -0.03 0.02 -0.06 0.04 0.12 0.16 34 1 -0.17 0.24 -0.03 -0.01 0.12 0.03 0.03 -0.03 0.07 35 1 0.02 -0.09 -0.39 -0.16 0.14 -0.02 0.07 0.12 0.35 36 1 -0.06 0.27 -0.04 -0.26 0.34 0.18 0.08 -0.20 0.03 25 26 27 A A A Frequencies -- 631.1193 634.5874 636.8931 Red. masses -- 3.9636 6.3632 5.7728 Frc consts -- 0.9302 1.5098 1.3797 IR Inten -- 9.8444 0.2537 3.5176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.01 0.01 -0.01 -0.00 -0.01 0.09 0.01 2 8 0.02 -0.08 -0.01 0.01 0.03 0.00 0.01 -0.06 -0.02 3 6 0.03 -0.05 0.03 0.05 0.00 -0.11 0.06 -0.03 -0.07 4 6 -0.02 -0.07 0.04 0.20 0.06 -0.11 0.16 0.01 -0.07 5 6 -0.05 0.03 -0.05 0.13 0.08 0.23 0.09 0.10 0.17 6 6 0.02 -0.09 -0.01 -0.05 0.01 0.10 -0.02 -0.05 0.08 7 6 0.04 0.06 -0.05 -0.21 -0.05 0.13 -0.16 -0.01 0.08 8 6 0.05 -0.03 0.03 -0.13 -0.07 -0.21 -0.08 -0.09 -0.16 9 1 -0.03 0.10 0.03 -0.05 -0.07 -0.24 -0.05 -0.01 -0.19 10 1 -0.05 0.28 -0.09 -0.09 -0.02 0.24 -0.11 0.16 0.15 11 1 -0.03 0.02 0.05 0.03 -0.04 -0.22 0.02 -0.03 -0.16 12 1 -0.10 0.28 -0.10 0.04 0.03 0.27 -0.02 0.20 0.17 13 1 -0.07 0.09 0.02 0.09 -0.01 -0.21 0.04 0.03 -0.17 14 6 0.03 0.12 -0.00 0.00 0.03 0.09 0.00 0.04 -0.12 15 6 0.03 -0.03 0.12 0.00 -0.11 0.17 0.01 0.13 -0.15 16 6 -0.03 -0.08 0.02 -0.01 -0.18 -0.11 0.01 0.19 0.16 17 6 0.03 -0.12 -0.01 -0.02 -0.03 -0.09 0.03 -0.04 0.11 18 6 -0.04 0.04 -0.15 -0.00 0.12 -0.19 -0.01 -0.13 0.15 19 6 0.03 0.07 -0.06 0.01 0.17 0.10 -0.01 -0.18 -0.16 20 1 -0.03 -0.03 0.03 0.03 0.08 0.17 -0.03 -0.12 -0.21 21 1 -0.13 0.13 -0.12 0.01 0.02 -0.22 -0.03 0.05 0.20 22 1 0.02 -0.09 0.12 0.01 0.03 0.18 -0.00 -0.10 -0.17 23 1 -0.13 0.04 -0.06 0.01 -0.09 -0.19 -0.03 0.15 0.21 24 1 -0.03 -0.13 0.09 0.02 -0.04 0.20 -0.03 -0.03 -0.20 25 6 -0.16 0.09 0.06 0.02 -0.02 -0.01 -0.07 0.05 0.02 26 6 -0.02 -0.07 -0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 27 6 0.06 -0.06 0.02 -0.01 0.01 -0.00 0.02 -0.02 0.01 28 6 0.18 0.07 0.05 -0.02 -0.01 -0.01 0.08 0.03 0.02 29 1 0.30 0.17 0.08 -0.04 -0.03 -0.01 0.13 0.07 0.03 30 1 0.08 0.09 0.03 -0.00 -0.01 -0.00 0.03 0.04 0.01 31 1 0.14 0.11 0.03 -0.01 -0.02 -0.00 0.07 0.05 0.01 32 8 -0.11 -0.01 -0.02 0.01 0.01 0.01 -0.05 -0.00 -0.01 33 1 0.01 -0.08 -0.05 -0.02 0.00 -0.00 0.00 -0.03 -0.01 34 1 -0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.03 -0.03 -0.02 35 1 -0.33 0.15 0.18 0.03 -0.03 -0.01 -0.17 0.08 0.12 36 1 -0.22 -0.01 0.04 0.03 -0.02 -0.01 -0.09 -0.04 0.00 28 29 30 A A A Frequencies -- 655.9803 704.2180 709.4444 Red. masses -- 5.3625 1.8078 3.2478 Frc consts -- 1.3596 0.5282 0.9631 IR Inten -- 14.3518 24.5993 13.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.00 -0.00 0.03 -0.02 -0.03 0.06 -0.05 2 8 -0.11 -0.03 0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.06 3 6 0.23 0.08 0.06 0.04 -0.03 0.01 0.06 0.07 0.01 4 6 -0.02 0.02 0.21 -0.00 0.03 0.03 0.02 -0.03 0.09 5 6 -0.04 0.01 0.15 0.04 -0.09 0.05 -0.02 0.08 0.07 6 6 -0.21 -0.09 -0.05 -0.04 0.02 -0.01 -0.06 -0.08 -0.01 7 6 0.07 -0.00 -0.18 0.04 -0.09 -0.01 0.01 0.06 -0.08 8 6 0.09 -0.00 -0.12 -0.00 0.04 -0.03 0.05 -0.04 -0.05 9 1 -0.18 -0.04 -0.03 -0.13 0.28 -0.05 0.01 -0.16 -0.01 10 1 0.22 0.11 -0.04 -0.02 0.18 -0.02 0.10 0.05 -0.00 11 1 -0.23 -0.05 -0.02 -0.19 0.45 -0.09 -0.01 -0.23 0.01 12 1 0.20 0.12 0.05 -0.03 0.23 -0.02 0.11 0.05 0.04 13 1 -0.17 -0.01 0.08 -0.14 0.35 -0.05 0.01 -0.17 0.07 14 6 -0.02 0.10 -0.02 -0.04 -0.05 0.02 0.01 -0.13 0.03 15 6 -0.06 0.03 0.06 0.05 -0.03 -0.05 -0.04 -0.07 -0.10 16 6 0.06 0.02 0.06 -0.09 -0.02 -0.04 0.05 -0.07 -0.12 17 6 -0.10 -0.08 0.03 0.04 0.05 -0.02 0.00 0.14 -0.03 18 6 0.05 -0.01 -0.07 -0.08 0.00 0.06 0.08 -0.01 0.12 19 6 -0.09 0.01 -0.08 0.03 -0.01 0.05 0.01 -0.01 0.13 20 1 0.07 -0.07 -0.04 0.29 0.02 -0.01 -0.28 0.10 0.08 21 1 0.33 0.07 -0.06 0.13 -0.08 0.02 -0.25 -0.17 0.09 22 1 0.02 -0.09 0.02 0.36 0.03 -0.04 -0.40 0.17 0.01 23 1 0.31 0.07 -0.02 0.07 -0.09 -0.00 -0.21 -0.20 0.02 24 1 0.06 -0.08 0.01 0.23 0.01 -0.05 -0.23 0.09 -0.03 25 6 0.09 -0.08 -0.08 -0.02 0.03 0.00 -0.07 0.08 0.03 26 6 -0.01 -0.03 -0.04 -0.00 0.01 -0.01 -0.02 0.02 0.00 27 6 -0.03 0.04 0.02 0.00 -0.01 0.01 0.01 -0.03 0.00 28 6 -0.08 -0.03 -0.02 0.02 0.01 0.01 0.05 0.02 0.01 29 1 -0.17 -0.10 -0.08 0.04 0.02 -0.00 0.10 0.05 0.02 30 1 -0.07 -0.06 -0.04 -0.02 0.00 -0.01 0.01 0.02 0.00 31 1 0.02 -0.04 -0.02 0.03 0.02 0.00 0.05 0.03 0.01 32 8 0.03 0.04 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 33 1 -0.06 0.00 0.04 0.03 0.01 0.06 0.05 0.02 0.08 34 1 -0.10 -0.08 -0.04 -0.04 -0.05 -0.01 -0.05 -0.05 -0.00 35 1 0.05 -0.06 0.02 -0.04 0.05 0.11 -0.11 0.12 0.23 36 1 0.05 -0.15 -0.09 -0.06 -0.08 -0.01 -0.11 -0.10 0.00 31 32 33 A A A Frequencies -- 713.5146 743.1422 748.8395 Red. masses -- 1.5758 1.4110 2.3262 Frc consts -- 0.4727 0.4591 0.7685 IR Inten -- 71.5767 8.7116 17.6352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.05 0.05 0.02 2 8 -0.01 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.01 0.03 3 6 -0.00 0.04 -0.00 0.00 -0.04 0.00 -0.08 0.11 -0.03 4 6 0.01 -0.03 0.02 -0.01 0.02 -0.02 0.02 -0.08 -0.03 5 6 -0.03 0.09 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.05 6 6 -0.00 -0.03 0.00 0.00 0.04 -0.00 0.08 -0.08 0.02 7 6 -0.02 0.08 -0.02 -0.00 -0.00 0.01 -0.04 0.03 0.04 8 6 0.02 -0.04 -0.00 -0.01 0.02 0.00 -0.01 -0.06 0.05 9 1 0.09 -0.26 0.03 0.01 -0.00 0.00 0.04 -0.05 0.03 10 1 0.07 -0.14 0.02 0.02 -0.12 0.02 -0.18 0.26 -0.04 11 1 0.13 -0.41 0.07 0.05 -0.11 0.03 -0.04 0.26 -0.04 12 1 0.07 -0.17 0.03 0.02 -0.14 0.02 -0.19 0.31 -0.09 13 1 0.09 -0.28 0.06 0.00 -0.02 -0.01 0.02 0.00 -0.02 14 6 -0.05 -0.01 0.01 -0.04 0.01 0.00 0.15 -0.03 -0.01 15 6 0.05 -0.01 -0.01 0.02 -0.00 0.00 -0.08 -0.01 -0.02 16 6 -0.10 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.03 -0.03 17 6 0.03 0.01 -0.01 0.03 -0.01 0.00 -0.11 0.03 0.01 18 6 -0.10 0.01 0.02 -0.00 0.01 -0.01 0.03 -0.00 0.02 19 6 0.04 -0.00 0.01 0.02 0.00 -0.02 -0.09 0.00 0.02 20 1 0.35 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 -0.00 21 1 0.21 -0.03 -0.01 -0.13 0.03 0.00 0.43 -0.05 -0.02 22 1 0.49 -0.02 -0.04 -0.12 0.00 0.02 0.31 0.01 -0.01 23 1 0.17 -0.03 -0.01 -0.13 0.01 0.01 0.36 -0.08 -0.03 24 1 0.30 -0.01 -0.03 -0.01 -0.01 0.00 -0.06 0.01 -0.02 25 6 -0.00 0.01 -0.00 0.02 0.02 -0.06 0.01 0.01 -0.03 26 6 -0.00 0.00 -0.00 0.03 0.04 -0.10 0.02 0.01 -0.05 27 6 0.00 -0.00 0.00 0.01 -0.03 0.06 0.00 -0.00 0.03 28 6 0.00 0.00 0.00 -0.02 -0.02 0.03 -0.02 -0.01 0.01 29 1 0.01 0.00 -0.00 0.06 0.06 -0.10 0.00 0.02 -0.05 30 1 -0.00 0.00 -0.00 -0.27 -0.05 -0.11 -0.13 -0.03 -0.06 31 1 0.01 0.00 0.00 0.15 0.09 -0.03 0.07 0.04 -0.02 32 8 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 33 1 0.00 0.00 0.01 0.12 0.13 0.42 0.06 0.05 0.17 34 1 -0.01 -0.01 -0.00 -0.21 -0.39 -0.10 -0.06 -0.17 -0.05 35 1 -0.01 0.01 0.02 0.15 0.05 0.34 0.05 0.02 0.11 36 1 0.00 -0.02 -0.00 -0.18 -0.36 -0.11 -0.07 -0.11 -0.04 34 35 36 A A A Frequencies -- 777.0165 830.8463 847.2396 Red. masses -- 2.4649 3.2425 1.2705 Frc consts -- 0.8768 1.3188 0.5373 IR Inten -- 12.7234 9.1383 0.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.11 -0.19 -0.00 -0.00 0.01 0.00 2 8 0.01 -0.00 0.05 0.03 0.05 -0.00 -0.00 -0.00 -0.00 3 6 -0.06 0.18 -0.03 -0.02 0.06 -0.01 0.00 -0.01 0.00 4 6 0.02 -0.06 0.01 0.00 0.02 0.02 -0.02 0.06 -0.01 5 6 -0.01 0.01 -0.00 0.01 0.01 0.05 -0.02 0.06 -0.01 6 6 0.03 -0.11 0.02 -0.01 -0.06 0.01 0.00 -0.02 0.00 7 6 0.00 0.03 -0.01 0.05 0.01 -0.05 0.02 -0.07 0.01 8 6 0.03 -0.05 -0.00 0.03 -0.00 -0.04 0.01 -0.03 0.01 9 1 0.06 -0.13 0.00 0.05 -0.09 -0.03 -0.10 0.25 -0.02 10 1 -0.08 0.32 -0.04 0.06 0.15 -0.02 -0.15 0.42 -0.06 11 1 -0.14 0.38 -0.05 -0.12 0.23 -0.03 -0.04 0.11 -0.02 12 1 -0.14 0.38 -0.07 0.04 0.11 0.01 0.13 -0.37 0.07 13 1 0.03 -0.08 0.01 0.04 -0.16 0.04 0.13 -0.36 0.06 14 6 -0.17 0.01 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.00 15 6 0.05 -0.01 -0.01 0.00 0.03 0.04 -0.02 -0.00 -0.00 16 6 -0.03 -0.00 0.00 0.00 0.05 0.05 -0.06 0.00 0.00 17 6 0.10 -0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.01 0.00 18 6 -0.02 0.01 -0.01 -0.00 0.01 -0.04 0.05 -0.00 -0.00 19 6 0.06 -0.00 -0.02 0.01 0.01 -0.02 0.05 -0.00 -0.00 20 1 0.06 -0.00 -0.02 -0.10 -0.01 0.00 -0.32 0.02 0.04 21 1 -0.35 0.04 0.03 0.03 0.06 -0.03 -0.30 0.02 0.03 22 1 -0.33 0.02 0.04 0.13 -0.05 -0.04 0.13 -0.00 -0.01 23 1 -0.29 0.01 0.03 0.09 0.11 -0.01 0.35 -0.03 -0.03 24 1 0.12 -0.01 -0.02 -0.03 0.02 0.05 0.19 -0.02 -0.02 25 6 0.07 -0.07 -0.05 -0.05 -0.03 -0.02 0.00 0.00 0.01 26 6 0.04 -0.02 -0.00 -0.09 0.24 0.09 0.01 -0.02 -0.01 27 6 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.00 0.01 0.00 28 6 -0.05 -0.02 -0.01 0.10 -0.01 0.01 -0.01 -0.00 0.00 29 1 -0.07 -0.03 -0.01 0.34 0.18 0.11 -0.02 -0.01 -0.01 30 1 -0.03 -0.02 -0.01 -0.04 0.06 0.03 -0.01 -0.01 -0.01 31 1 -0.06 -0.02 -0.01 -0.09 0.06 -0.01 0.02 0.00 -0.00 32 8 0.00 0.02 0.01 0.02 -0.11 -0.06 -0.00 0.01 0.00 33 1 -0.00 -0.02 -0.04 -0.10 0.27 0.25 0.01 -0.01 -0.01 34 1 0.05 0.01 -0.00 -0.32 0.04 0.08 0.03 -0.02 -0.01 35 1 0.07 -0.08 -0.09 0.35 -0.12 -0.05 -0.02 0.01 0.01 36 1 0.14 -0.03 -0.05 -0.13 -0.02 -0.00 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 852.9819 865.1337 903.3461 Red. masses -- 1.2714 2.0566 1.6723 Frc consts -- 0.5450 0.9069 0.8040 IR Inten -- 1.6344 18.1874 9.8315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 -0.02 -0.13 -0.03 -0.13 0.02 0.03 2 8 -0.00 0.00 -0.01 0.00 0.03 -0.10 0.03 -0.00 0.02 3 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.01 -0.02 0.00 4 6 0.01 -0.03 0.01 -0.00 0.02 0.03 -0.00 0.01 0.00 5 6 0.02 -0.05 0.01 0.02 0.01 0.03 0.01 -0.01 0.02 6 6 -0.00 0.01 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 0.00 7 6 -0.02 0.05 -0.01 0.02 -0.00 -0.02 0.03 0.01 -0.03 8 6 -0.01 0.03 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 9 1 0.09 -0.20 0.02 0.05 -0.07 -0.01 0.02 -0.03 -0.02 10 1 0.12 -0.34 0.05 0.03 0.05 -0.01 0.08 -0.03 0.01 11 1 0.02 -0.06 0.00 -0.07 0.15 -0.04 -0.02 0.03 0.02 12 1 -0.10 0.33 -0.06 0.06 0.03 0.02 0.00 0.06 0.01 13 1 -0.09 0.25 -0.04 0.04 -0.12 0.05 0.02 -0.03 0.01 14 6 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.00 0.00 15 6 -0.02 0.00 0.01 0.01 0.01 0.02 0.06 -0.00 -0.01 16 6 -0.07 0.01 0.01 0.03 0.03 0.02 0.05 -0.01 -0.00 17 6 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.10 0.01 0.01 18 6 0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.03 0.01 -0.00 19 6 0.06 -0.00 -0.00 -0.00 0.00 0.01 0.09 -0.01 -0.02 20 1 -0.37 0.03 0.03 0.07 -0.00 0.00 -0.47 0.03 0.04 21 1 -0.40 0.03 0.03 0.14 -0.01 -0.02 0.14 0.01 -0.01 22 1 0.13 -0.01 -0.02 -0.00 -0.02 -0.04 0.60 -0.04 -0.04 23 1 0.45 -0.02 -0.04 -0.13 0.08 0.00 -0.29 0.01 0.03 24 1 0.24 -0.02 -0.02 -0.08 0.01 0.03 -0.42 0.04 0.04 25 6 -0.01 -0.00 0.02 -0.07 0.01 0.13 0.02 -0.00 -0.04 26 6 0.01 -0.01 -0.02 0.08 -0.04 -0.11 0.04 -0.04 0.00 27 6 0.00 0.00 0.00 0.03 0.02 0.02 0.02 0.01 0.01 28 6 -0.01 -0.00 0.01 -0.05 -0.03 0.05 -0.03 -0.00 -0.02 29 1 -0.00 0.00 -0.02 -0.02 0.02 -0.17 -0.06 -0.03 0.02 30 1 -0.05 -0.01 -0.02 -0.35 -0.11 -0.16 0.03 0.01 0.02 31 1 0.03 0.02 -0.00 0.25 0.12 -0.03 -0.09 -0.04 -0.00 32 8 -0.00 0.01 0.00 -0.01 0.05 0.02 -0.00 0.03 0.01 33 1 0.00 0.00 0.02 -0.00 0.03 0.15 0.10 -0.06 -0.05 34 1 0.06 -0.04 -0.01 0.41 -0.29 -0.09 0.03 0.02 -0.00 35 1 0.00 -0.01 -0.02 -0.00 -0.05 -0.21 -0.01 0.01 0.05 36 1 -0.03 0.05 0.03 -0.18 0.34 0.20 0.09 -0.11 -0.07 40 41 42 A A A Frequencies -- 913.4540 942.3738 951.2710 Red. masses -- 1.5407 1.9111 2.3695 Frc consts -- 0.7574 0.9999 1.2633 IR Inten -- 2.8823 24.5259 14.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 -0.01 0.07 0.00 0.20 0.06 -0.03 2 8 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.01 3 6 0.04 -0.06 0.01 0.02 -0.06 0.01 0.06 0.03 0.00 4 6 -0.03 0.09 -0.02 -0.01 0.04 -0.01 -0.00 -0.00 -0.01 5 6 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.05 6 6 0.03 -0.09 0.01 0.01 -0.04 0.01 0.01 0.01 -0.01 7 6 -0.04 0.04 0.01 -0.01 0.03 -0.00 -0.06 -0.01 0.06 8 6 -0.02 0.06 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.04 9 1 0.14 -0.34 0.05 0.03 -0.07 0.00 -0.04 0.02 0.05 10 1 0.06 -0.31 0.04 0.06 -0.19 0.03 -0.12 -0.02 0.01 11 1 -0.19 0.55 -0.11 -0.08 0.22 -0.03 0.03 -0.04 -0.03 12 1 -0.02 0.03 -0.02 0.01 -0.05 0.01 -0.07 0.01 -0.05 13 1 0.15 -0.45 0.08 0.06 -0.17 0.02 -0.01 -0.01 -0.03 14 6 -0.01 0.00 -0.00 0.02 0.01 -0.00 -0.11 0.03 0.01 15 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.06 -0.03 -0.02 17 6 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.06 0.01 0.00 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 19 6 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.08 -0.01 0.00 20 1 -0.01 -0.01 0.01 0.07 -0.01 0.00 -0.30 0.02 0.04 21 1 0.03 -0.00 -0.00 0.02 -0.02 0.01 -0.03 -0.03 0.02 22 1 -0.01 0.00 0.00 -0.09 0.01 0.02 0.35 -0.02 -0.03 23 1 -0.02 0.00 0.00 0.08 -0.04 -0.01 -0.40 -0.01 0.03 24 1 -0.00 0.00 0.00 0.03 -0.02 -0.02 -0.03 -0.02 -0.01 25 6 0.01 0.05 0.00 -0.06 -0.03 -0.03 0.03 -0.05 0.04 26 6 -0.02 -0.03 -0.01 0.02 0.03 0.04 -0.10 0.07 0.00 27 6 -0.05 -0.01 0.01 0.15 0.02 0.00 -0.02 -0.00 -0.05 28 6 0.02 0.05 -0.00 -0.05 -0.14 -0.06 0.04 -0.03 0.06 29 1 -0.12 -0.08 -0.01 0.37 0.22 0.14 0.20 0.12 -0.07 30 1 0.20 0.02 0.04 -0.40 0.03 0.01 -0.26 -0.05 -0.10 31 1 0.09 -0.05 0.04 -0.53 0.03 -0.11 0.17 0.15 -0.03 32 8 -0.00 -0.01 -0.01 0.01 0.06 0.03 0.01 -0.04 -0.01 33 1 0.09 -0.07 -0.04 -0.21 0.08 -0.02 -0.41 0.16 0.02 34 1 -0.09 0.03 -0.01 -0.03 0.07 0.03 0.05 -0.04 0.01 35 1 -0.00 0.07 0.13 -0.21 -0.01 -0.05 -0.07 -0.05 -0.13 36 1 -0.02 -0.07 -0.01 -0.03 0.03 -0.02 0.06 0.19 0.08 43 44 45 A A A Frequencies -- 965.6381 971.6835 974.9539 Red. masses -- 1.3141 1.3023 1.8911 Frc consts -- 0.7220 0.7245 1.0591 IR Inten -- 0.1078 0.8792 14.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.01 0.02 0.00 0.14 -0.11 -0.04 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.05 -0.01 4 6 -0.02 0.07 -0.02 0.02 -0.06 0.01 0.00 -0.04 0.01 5 6 0.02 -0.08 0.01 -0.02 0.07 -0.01 -0.00 0.01 -0.01 6 6 -0.02 0.05 -0.01 0.02 -0.04 0.01 0.00 0.02 -0.01 7 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.03 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.00 0.02 0.02 9 1 -0.06 0.11 -0.00 0.02 -0.05 0.00 0.08 -0.13 0.03 10 1 -0.03 0.09 -0.01 0.04 -0.12 0.02 -0.14 0.19 -0.04 11 1 0.10 -0.29 0.05 -0.09 0.25 -0.04 0.05 -0.10 -0.04 12 1 -0.17 0.45 -0.08 0.14 -0.40 0.07 0.02 -0.02 -0.01 13 1 0.14 -0.39 0.07 -0.13 0.38 -0.07 -0.09 0.12 -0.05 14 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 15 6 -0.02 -0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 16 6 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.03 0.02 0.02 17 6 0.05 0.00 -0.00 0.05 -0.00 -0.00 -0.01 -0.01 -0.00 18 6 -0.07 0.01 0.01 -0.08 0.00 0.01 -0.02 0.00 -0.01 19 6 0.06 -0.01 -0.01 0.07 -0.01 -0.01 0.05 0.00 0.00 20 1 -0.34 0.01 0.04 -0.43 0.04 0.03 -0.21 0.04 0.01 21 1 0.44 -0.03 -0.04 0.47 -0.03 -0.03 0.09 -0.00 -0.02 22 1 -0.31 0.03 0.03 -0.30 0.02 0.02 0.05 -0.02 -0.04 23 1 0.14 -0.02 -0.01 0.15 -0.01 -0.02 -0.17 0.06 0.01 24 1 0.10 -0.01 -0.01 0.06 -0.00 -0.01 0.12 -0.01 -0.00 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.06 0.05 0.02 26 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.04 -0.03 -0.00 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.05 -0.02 0.07 28 6 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.09 29 1 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.03 0.18 30 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 0.21 0.11 0.14 31 1 0.01 0.00 -0.00 0.07 0.02 0.00 -0.42 -0.16 -0.01 32 8 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.04 0.01 33 1 -0.01 0.00 -0.00 -0.03 0.01 -0.00 0.24 -0.07 0.03 34 1 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.33 0.07 -0.02 35 1 0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 0.05 0.12 36 1 0.02 0.00 -0.00 0.04 0.01 -0.00 -0.43 0.01 0.05 46 47 48 A A A Frequencies -- 997.3880 1010.6515 1014.6713 Red. masses -- 1.3537 1.5045 4.9573 Frc consts -- 0.7934 0.9054 3.0071 IR Inten -- 2.6036 1.8529 3.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.06 0.02 -0.00 0.05 0.00 -0.02 2 8 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 0.00 3 6 -0.01 0.04 -0.00 -0.01 -0.03 0.00 0.00 0.01 -0.01 4 6 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.09 -0.02 0.11 5 6 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 6 6 0.04 -0.01 0.02 -0.01 -0.00 -0.00 0.14 0.05 0.03 7 6 -0.02 0.08 -0.03 0.02 -0.02 -0.01 -0.01 -0.00 0.01 8 6 0.02 -0.12 -0.00 -0.01 0.04 -0.00 -0.04 -0.04 -0.12 9 1 -0.39 0.64 -0.05 0.13 -0.19 0.01 -0.09 -0.02 -0.12 10 1 0.17 -0.46 0.06 -0.01 0.11 -0.02 -0.03 -0.01 -0.01 11 1 -0.02 0.16 0.01 -0.01 -0.02 0.00 0.15 0.05 0.02 12 1 -0.04 -0.04 0.03 0.02 0.00 0.01 -0.02 -0.01 0.01 13 1 -0.01 -0.05 0.00 0.01 0.01 0.00 -0.11 -0.00 0.10 14 6 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.03 -0.04 0.01 15 6 -0.04 -0.00 0.00 -0.13 -0.02 0.06 0.09 -0.11 0.28 16 6 0.03 0.00 0.00 0.08 0.00 0.00 -0.04 0.02 0.03 17 6 -0.01 0.00 -0.00 -0.01 0.07 -0.02 0.02 0.31 -0.08 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 19 6 0.01 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.20 -0.21 20 1 -0.02 0.00 0.01 -0.05 -0.04 -0.03 -0.01 -0.17 -0.25 21 1 -0.02 -0.01 -0.01 -0.02 -0.04 -0.02 -0.02 -0.06 -0.05 22 1 0.06 -0.00 -0.02 0.12 0.06 -0.04 -0.04 0.32 -0.11 23 1 -0.17 0.02 0.02 -0.44 0.03 0.05 0.23 0.01 0.03 24 1 0.23 -0.04 -0.03 0.78 -0.17 -0.06 -0.41 -0.20 0.30 25 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.01 0.00 26 6 0.02 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 27 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 28 6 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 29 1 -0.04 -0.02 0.02 -0.01 -0.00 -0.02 0.02 0.01 0.00 30 1 0.07 0.02 0.03 -0.03 -0.01 -0.02 -0.02 0.00 -0.00 31 1 -0.04 -0.04 0.01 0.05 0.02 0.00 -0.01 0.01 -0.00 32 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 33 1 0.08 -0.01 0.03 0.01 -0.00 -0.02 -0.03 0.00 -0.01 34 1 -0.05 -0.00 -0.01 0.08 -0.00 0.01 -0.01 0.01 0.00 35 1 0.04 -0.01 -0.01 -0.01 0.00 -0.00 -0.04 0.02 0.01 36 1 -0.09 0.02 0.02 0.09 -0.04 -0.03 -0.02 0.02 0.01 49 50 51 A A A Frequencies -- 1016.2967 1041.4212 1044.8927 Red. masses -- 5.3478 2.1736 2.1073 Frc consts -- 3.2543 1.3889 1.3556 IR Inten -- 0.7764 21.0564 14.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 -0.00 -0.02 -0.03 -0.01 -0.01 2 8 0.00 0.00 0.01 0.00 -0.00 0.02 0.01 0.00 0.01 3 6 0.03 0.03 -0.00 0.01 0.01 0.00 0.01 0.01 -0.01 4 6 0.21 0.03 -0.24 -0.00 -0.01 -0.01 -0.00 0.02 0.10 5 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.02 -0.02 -0.17 6 6 -0.31 -0.12 -0.07 0.02 0.01 0.00 -0.09 -0.03 -0.03 7 6 -0.01 0.03 0.00 0.01 -0.00 -0.02 -0.07 0.02 0.17 8 6 0.11 0.04 0.32 -0.01 0.00 0.01 0.06 -0.02 -0.08 9 1 0.06 0.34 0.27 -0.08 -0.04 0.04 0.41 0.28 -0.26 10 1 0.04 -0.15 0.05 -0.03 -0.01 -0.05 0.17 0.04 0.39 11 1 -0.33 -0.08 -0.11 0.02 0.01 0.01 -0.09 -0.03 -0.08 12 1 0.05 -0.01 -0.02 -0.06 -0.02 0.04 0.37 0.07 -0.30 13 1 0.15 0.05 -0.30 -0.04 -0.00 -0.05 0.20 0.11 0.28 14 6 -0.01 -0.03 0.00 -0.01 -0.03 -0.00 0.00 -0.02 0.00 15 6 0.04 -0.05 0.13 0.00 -0.05 -0.09 -0.00 -0.00 -0.01 16 6 -0.02 0.02 0.02 0.01 0.09 0.18 0.00 0.02 0.03 17 6 0.01 0.13 -0.04 0.00 0.07 -0.03 0.00 0.00 -0.00 18 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.17 -0.00 0.00 -0.03 19 6 -0.02 -0.08 -0.09 0.01 0.02 0.12 0.00 0.00 0.01 20 1 0.01 -0.04 -0.13 0.00 -0.18 0.29 -0.00 -0.01 0.03 21 1 -0.01 -0.04 -0.02 -0.04 -0.37 -0.29 -0.00 -0.03 -0.05 22 1 -0.02 0.13 -0.08 -0.02 0.07 -0.09 -0.00 0.01 -0.01 23 1 0.12 0.03 0.00 0.06 -0.12 0.36 0.00 -0.01 0.05 24 1 -0.21 -0.10 0.14 -0.14 -0.51 -0.24 0.01 -0.03 -0.02 25 6 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.02 0.01 -0.01 26 6 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 27 6 0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 29 1 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.01 -0.01 -0.01 30 1 0.02 0.01 0.01 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 31 1 -0.02 -0.01 0.00 0.03 0.03 -0.01 0.01 0.00 0.00 32 8 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 33 1 0.03 -0.01 0.01 -0.04 -0.01 -0.04 0.03 -0.01 -0.00 34 1 -0.02 -0.00 -0.01 0.05 0.02 0.01 0.05 0.00 0.01 35 1 -0.00 0.00 -0.00 -0.07 0.05 0.05 -0.01 0.01 0.01 36 1 -0.02 0.01 0.01 0.07 -0.06 -0.03 0.04 -0.04 -0.02 52 53 54 A A A Frequencies -- 1063.4541 1074.0785 1078.8205 Red. masses -- 2.0133 1.9644 1.7632 Frc consts -- 1.3415 1.3352 1.2091 IR Inten -- 4.0434 34.3821 8.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.03 -0.02 0.06 0.08 -0.00 0.07 -0.01 2 8 -0.00 0.02 0.03 -0.01 -0.00 -0.09 0.01 -0.02 0.02 3 6 -0.04 0.01 -0.03 0.00 -0.01 0.02 -0.04 -0.04 -0.05 4 6 -0.04 -0.01 0.01 0.03 0.01 -0.01 -0.10 -0.02 0.03 5 6 0.02 0.02 0.06 -0.01 -0.01 -0.03 0.04 0.03 0.10 6 6 0.01 -0.00 -0.03 -0.02 -0.00 0.02 0.02 -0.00 -0.07 7 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.04 -0.00 -0.00 8 6 0.03 -0.01 0.03 -0.02 0.01 -0.01 0.07 0.02 0.05 9 1 0.15 0.16 -0.04 -0.07 -0.09 0.03 0.48 0.23 -0.13 10 1 -0.09 -0.08 -0.09 0.07 0.04 0.05 -0.20 -0.14 -0.15 11 1 0.05 -0.01 -0.18 -0.04 0.01 0.12 0.11 -0.03 -0.45 12 1 0.07 0.03 0.05 -0.02 -0.02 -0.02 0.19 0.08 0.05 13 1 -0.12 -0.04 -0.06 0.08 0.05 0.03 -0.28 -0.16 -0.14 14 6 -0.00 -0.14 0.06 0.01 0.00 0.05 -0.00 0.06 -0.01 15 6 -0.00 0.05 -0.02 -0.01 0.05 -0.05 0.00 0.00 -0.02 16 6 0.01 0.02 0.02 0.00 -0.05 0.01 -0.00 -0.03 -0.01 17 6 0.00 -0.02 0.06 0.01 0.06 0.06 0.00 0.02 0.00 18 6 -0.00 0.06 -0.10 -0.01 0.02 -0.10 0.00 -0.01 0.01 19 6 -0.00 -0.06 -0.04 -0.01 -0.10 -0.01 0.00 -0.01 0.01 20 1 -0.04 -0.10 -0.00 0.01 -0.33 0.19 0.01 -0.09 0.08 21 1 0.02 0.27 -0.04 -0.01 0.07 -0.10 -0.01 -0.07 -0.01 22 1 0.03 0.03 0.27 0.04 0.14 0.40 0.00 0.03 0.04 23 1 -0.02 -0.04 0.07 -0.01 -0.30 0.24 0.01 -0.09 0.05 24 1 0.10 0.54 0.14 0.07 0.38 0.05 -0.04 -0.07 -0.04 25 6 -0.01 0.08 -0.05 0.06 -0.04 0.07 -0.02 -0.07 0.01 26 6 -0.02 -0.04 0.04 -0.03 0.02 -0.07 0.04 0.05 -0.01 27 6 0.01 0.04 -0.07 -0.01 -0.03 0.07 -0.01 -0.02 0.04 28 6 0.00 -0.03 0.04 0.01 0.01 -0.04 -0.01 0.03 -0.02 29 1 0.09 0.06 -0.07 -0.00 -0.02 0.09 -0.09 -0.06 0.02 30 1 -0.20 -0.05 -0.07 0.14 0.06 0.07 0.13 0.02 0.03 31 1 0.09 0.10 -0.02 -0.14 -0.08 0.01 -0.01 -0.06 0.02 32 8 -0.00 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.02 33 1 -0.07 -0.07 -0.14 -0.06 0.06 0.10 0.05 0.07 0.10 34 1 0.11 0.08 0.04 -0.17 -0.09 -0.06 -0.02 -0.04 -0.01 35 1 -0.19 0.15 0.20 0.15 -0.09 -0.13 0.06 -0.11 -0.17 36 1 0.12 -0.18 -0.10 -0.04 0.20 0.12 -0.09 0.12 0.05 55 56 57 A A A Frequencies -- 1086.6690 1122.2577 1141.6768 Red. masses -- 2.8438 3.0527 3.2311 Frc consts -- 1.9785 2.2653 2.4813 IR Inten -- 5.0414 8.2205 9.0722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.04 -0.18 0.02 -0.18 0.01 0.02 2 8 0.01 0.00 -0.01 0.00 0.02 -0.00 0.01 0.00 -0.02 3 6 -0.09 -0.01 -0.04 0.07 0.05 0.00 0.30 0.11 0.03 4 6 -0.03 -0.01 0.02 -0.01 -0.02 -0.00 -0.05 -0.02 -0.00 5 6 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.06 -0.03 -0.06 6 6 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.07 0.02 -0.04 7 6 0.01 0.01 -0.01 -0.03 -0.01 0.03 -0.11 -0.02 0.09 8 6 0.02 -0.01 0.01 0.02 -0.00 0.01 0.04 0.03 0.03 9 1 0.18 0.14 -0.08 -0.05 0.02 0.03 -0.22 -0.11 0.15 10 1 0.01 -0.02 -0.02 -0.05 -0.01 0.02 -0.24 -0.06 -0.01 11 1 0.02 -0.01 -0.12 0.03 -0.00 -0.10 0.14 -0.02 -0.38 12 1 0.11 0.04 0.02 0.03 -0.01 -0.03 -0.18 -0.06 -0.02 13 1 -0.00 0.03 0.05 -0.17 -0.01 -0.13 -0.41 -0.21 -0.33 14 6 0.02 -0.01 -0.02 0.02 0.27 -0.04 0.02 -0.10 0.01 15 6 -0.01 -0.03 0.02 -0.00 0.04 -0.03 -0.01 -0.01 0.01 16 6 0.00 0.02 0.00 -0.01 -0.11 -0.08 0.00 0.04 0.02 17 6 -0.00 -0.02 -0.03 0.01 0.07 0.03 -0.00 -0.03 -0.01 18 6 0.00 -0.01 0.03 0.00 -0.04 0.06 -0.00 0.03 -0.02 19 6 -0.00 0.04 0.01 -0.01 -0.06 0.01 -0.01 0.01 0.00 20 1 0.01 0.13 -0.08 0.02 -0.42 0.32 0.05 0.08 -0.07 21 1 0.00 -0.04 0.02 -0.01 -0.08 0.05 0.01 0.12 0.01 22 1 -0.02 -0.05 -0.17 0.03 0.12 0.29 -0.01 -0.05 -0.11 23 1 0.00 0.12 -0.08 -0.01 -0.27 0.06 0.00 0.10 -0.03 24 1 0.01 -0.17 -0.03 -0.01 -0.13 -0.09 0.07 0.10 0.05 25 6 0.21 0.11 0.12 -0.00 0.08 -0.03 0.03 -0.00 0.02 26 6 -0.18 -0.12 -0.13 -0.03 -0.08 0.04 -0.02 -0.01 -0.04 27 6 -0.02 0.01 0.03 -0.00 0.05 -0.08 -0.02 -0.01 0.03 28 6 0.05 -0.06 -0.04 0.01 -0.04 0.04 0.01 -0.01 -0.02 29 1 0.27 0.12 0.12 0.12 0.07 -0.06 0.06 0.02 0.06 30 1 -0.08 0.07 0.06 -0.18 -0.04 -0.05 0.03 0.04 0.04 31 1 -0.24 0.00 -0.05 0.06 0.10 -0.03 -0.08 -0.02 -0.01 32 8 0.01 0.04 0.02 0.00 0.02 0.03 0.01 0.02 0.00 33 1 -0.36 -0.07 -0.11 0.12 -0.15 -0.15 0.01 -0.01 0.02 34 1 -0.35 -0.07 -0.12 -0.03 0.11 0.03 0.13 -0.08 -0.03 35 1 0.24 0.11 0.14 0.19 0.06 0.14 0.09 -0.02 -0.04 36 1 0.25 0.06 0.11 -0.05 -0.20 -0.07 0.11 0.02 0.02 58 59 60 A A A Frequencies -- 1155.8415 1165.6641 1168.0595 Red. masses -- 1.5758 1.1659 1.1822 Frc consts -- 1.2404 0.9334 0.9503 IR Inten -- 6.1564 0.8887 3.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.04 2 8 0.00 0.01 0.04 0.00 0.00 0.01 -0.00 0.00 -0.03 3 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.01 4 6 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 5 6 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.00 -0.02 6 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.06 7 6 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.05 -0.02 -0.03 8 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 9 1 0.04 0.03 -0.02 -0.09 -0.04 0.04 0.23 0.09 -0.10 10 1 -0.03 -0.02 -0.04 0.12 0.06 0.11 -0.40 -0.20 -0.35 11 1 -0.01 0.01 0.05 0.04 -0.02 -0.19 -0.12 0.05 0.59 12 1 -0.05 -0.02 0.02 -0.08 -0.02 0.03 0.27 0.08 -0.11 13 1 0.06 0.04 0.04 0.01 0.01 0.02 -0.08 -0.05 -0.09 14 6 -0.01 0.02 -0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 15 6 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 16 6 -0.00 -0.00 -0.02 -0.00 0.05 -0.05 0.00 0.02 -0.01 17 6 0.00 0.00 0.01 0.01 0.00 0.06 0.00 0.00 0.02 18 6 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 19 6 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 20 1 -0.01 -0.09 0.07 -0.00 -0.01 -0.01 0.00 0.05 -0.05 21 1 0.01 0.04 0.02 -0.02 -0.18 -0.07 -0.01 -0.11 -0.04 22 1 0.01 0.02 0.11 0.06 0.12 0.63 0.02 0.04 0.20 23 1 -0.00 0.05 -0.07 -0.00 0.43 -0.39 0.00 0.16 -0.14 24 1 -0.02 -0.07 -0.03 -0.04 -0.27 -0.10 -0.01 -0.09 -0.03 25 6 -0.05 0.01 -0.03 0.01 0.00 0.01 0.01 -0.00 -0.01 26 6 -0.03 0.03 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.01 27 6 -0.13 -0.03 0.10 0.03 -0.01 0.00 -0.01 0.01 -0.01 28 6 0.05 -0.02 -0.07 -0.01 0.01 0.00 0.00 -0.01 0.00 29 1 0.22 0.09 0.21 -0.07 -0.04 -0.02 0.03 0.02 -0.00 30 1 0.11 0.13 0.13 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 31 1 -0.21 -0.07 -0.03 0.02 -0.01 0.01 0.01 0.02 -0.00 32 8 0.03 0.03 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 0.05 0.03 0.09 -0.08 0.03 0.01 0.05 -0.03 -0.02 34 1 0.68 -0.22 -0.02 -0.07 0.01 -0.01 -0.00 0.01 0.01 35 1 -0.10 0.02 -0.01 -0.04 0.01 -0.01 0.05 -0.01 0.01 36 1 0.36 -0.14 -0.09 0.02 0.02 0.01 -0.07 0.00 0.00 61 62 63 A A A Frequencies -- 1170.3836 1183.8328 1187.5246 Red. masses -- 2.4549 1.2639 2.0050 Frc consts -- 1.9813 1.0436 1.6659 IR Inten -- 32.4927 18.9811 116.4611 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.23 0.02 0.00 0.06 0.02 -0.08 0.16 2 8 -0.02 0.01 -0.14 -0.01 0.00 -0.04 -0.01 0.02 -0.08 3 6 -0.04 -0.02 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.01 4 6 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 0.00 -0.00 0.00 5 6 0.02 0.01 0.01 0.05 0.02 -0.01 -0.01 -0.00 0.01 6 6 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.01 7 6 0.03 0.01 0.02 0.02 0.01 0.02 -0.01 -0.00 -0.00 8 6 0.01 0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 9 1 -0.04 -0.03 0.03 -0.19 -0.07 0.09 0.13 0.07 -0.05 10 1 0.21 0.10 0.18 0.14 0.07 0.13 -0.07 -0.04 -0.05 11 1 0.05 -0.03 -0.30 -0.02 0.00 0.07 0.02 -0.01 -0.11 12 1 0.04 0.02 0.00 0.40 0.11 -0.13 -0.14 -0.04 0.05 13 1 -0.08 -0.07 -0.07 -0.23 -0.11 -0.19 0.02 0.02 0.02 14 6 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 0.03 -0.00 15 6 -0.00 -0.03 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 16 6 0.00 0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.02 0.01 17 6 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 -0.00 18 6 -0.00 -0.03 -0.01 0.01 0.06 0.01 -0.00 -0.04 0.01 19 6 0.00 0.04 -0.02 -0.00 -0.04 0.02 -0.00 0.03 -0.03 20 1 0.00 0.25 -0.21 0.00 -0.25 0.21 -0.00 0.17 -0.14 21 1 -0.03 -0.26 -0.08 0.05 0.51 0.15 -0.02 -0.26 -0.06 22 1 0.00 0.01 0.04 -0.02 -0.04 -0.18 -0.00 0.00 -0.02 23 1 0.00 0.08 -0.04 0.00 0.12 -0.12 0.00 -0.09 0.08 24 1 -0.01 -0.04 0.00 -0.03 -0.28 -0.10 0.02 0.07 0.03 25 6 0.00 -0.03 -0.07 0.01 0.01 -0.02 0.02 0.05 -0.05 26 6 -0.01 -0.02 0.06 -0.01 0.01 0.01 -0.04 0.04 0.01 27 6 -0.14 0.04 -0.05 0.03 -0.01 0.02 0.13 -0.06 0.06 28 6 0.05 -0.05 0.01 -0.01 0.01 -0.00 -0.05 0.06 -0.02 29 1 0.27 0.15 0.05 -0.07 -0.04 -0.00 -0.29 -0.16 -0.03 30 1 -0.10 0.03 0.04 0.04 -0.00 -0.00 0.13 -0.02 -0.02 31 1 -0.02 0.09 -0.04 0.00 -0.03 0.01 0.01 -0.11 0.05 32 8 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 33 1 0.38 -0.15 -0.07 -0.14 0.05 0.00 -0.51 0.16 0.01 34 1 0.21 0.02 0.06 0.09 -0.01 0.01 0.30 -0.05 0.01 35 1 0.17 -0.04 0.06 -0.10 0.04 0.04 -0.28 0.14 0.18 36 1 -0.31 -0.03 -0.03 -0.01 -0.02 -0.02 0.13 -0.14 -0.09 64 65 66 A A A Frequencies -- 1191.4340 1271.0040 1304.5819 Red. masses -- 1.2467 1.4579 1.4766 Frc consts -- 1.0427 1.3876 1.4807 IR Inten -- 12.8390 95.0870 5.4671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.06 0.03 0.06 -0.02 0.05 -0.02 0.06 2 8 0.01 -0.00 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.03 3 6 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 0.00 0.05 4 6 -0.05 -0.02 -0.03 -0.00 0.00 -0.00 -0.04 -0.02 -0.04 5 6 0.05 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 -0.01 6 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.04 7 6 0.02 0.01 0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.02 8 6 -0.03 -0.00 0.02 -0.00 0.00 0.00 0.05 0.01 -0.02 9 1 -0.30 -0.12 0.13 -0.02 -0.01 0.01 -0.02 -0.01 0.01 10 1 0.15 0.08 0.14 0.02 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 0.12 -0.00 0.00 0.01 0.02 -0.01 -0.09 12 1 0.49 0.14 -0.16 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.25 -0.13 -0.21 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 14 6 -0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.02 15 6 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.01 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 18 6 -0.00 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 19 6 0.00 0.04 -0.02 0.00 -0.00 0.01 0.00 0.02 -0.02 20 1 -0.00 0.20 -0.16 -0.01 0.02 -0.01 -0.02 -0.02 0.02 21 1 -0.04 -0.42 -0.12 -0.00 0.01 -0.00 0.00 -0.02 -0.00 22 1 0.01 0.02 0.11 0.00 -0.00 0.01 -0.01 -0.01 -0.06 23 1 -0.00 -0.12 0.11 -0.00 0.02 -0.01 -0.00 0.03 -0.02 24 1 0.03 0.25 0.09 -0.01 0.03 0.01 -0.00 0.03 0.02 25 6 -0.00 0.00 0.01 -0.08 0.04 -0.01 -0.11 -0.00 0.05 26 6 0.00 0.00 -0.01 -0.11 -0.03 0.02 0.01 0.02 -0.05 27 6 0.00 -0.01 0.02 0.11 -0.02 0.01 0.03 0.01 -0.02 28 6 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.01 29 1 -0.01 -0.01 0.02 -0.13 -0.08 -0.04 -0.02 -0.00 -0.05 30 1 0.02 0.01 0.01 -0.03 -0.03 -0.05 -0.04 -0.03 -0.03 31 1 -0.02 -0.02 0.00 -0.04 -0.05 0.02 -0.02 0.02 0.00 32 8 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 33 1 -0.07 0.03 0.02 0.07 -0.09 -0.05 0.31 -0.03 0.10 34 1 0.05 -0.03 -0.01 0.33 -0.01 0.03 -0.39 0.05 -0.06 35 1 -0.05 0.01 -0.01 0.87 -0.15 -0.08 -0.03 -0.05 -0.13 36 1 0.08 0.00 -0.00 0.02 -0.12 -0.04 0.80 -0.12 -0.04 67 68 69 A A A Frequencies -- 1312.5746 1323.7577 1333.0571 Red. masses -- 2.7471 2.6005 2.0515 Frc consts -- 2.7885 2.6848 2.1479 IR Inten -- 0.7954 7.8399 3.3330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 -0.01 -0.09 -0.00 -0.00 0.01 2 8 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 3 6 0.04 -0.02 -0.19 -0.03 0.02 0.19 -0.00 -0.00 -0.02 4 6 0.03 0.02 0.06 -0.04 -0.03 -0.06 -0.07 -0.03 -0.04 5 6 -0.08 -0.02 0.05 0.09 0.02 -0.05 0.03 0.01 -0.00 6 6 0.01 -0.01 -0.06 -0.01 0.01 0.07 -0.02 0.00 0.07 7 6 0.05 0.03 0.07 -0.07 -0.03 -0.08 -0.03 -0.01 -0.01 8 6 -0.04 -0.00 0.04 0.05 0.01 -0.04 0.10 0.03 -0.02 9 1 -0.26 -0.09 0.13 0.20 0.07 -0.10 -0.28 -0.10 0.14 10 1 -0.25 -0.11 -0.19 0.25 0.11 0.20 -0.17 -0.08 -0.12 11 1 -0.01 0.00 0.02 0.01 -0.00 -0.02 0.04 -0.02 -0.21 12 1 0.25 0.07 -0.07 -0.25 -0.07 0.07 0.11 0.04 -0.03 13 1 0.19 0.10 0.21 -0.17 -0.10 -0.18 0.27 0.13 0.26 14 6 0.02 0.04 0.21 0.02 0.03 0.18 -0.00 -0.02 -0.01 15 6 -0.01 -0.04 -0.05 -0.00 -0.01 -0.03 0.01 0.15 0.03 16 6 -0.00 0.06 -0.09 -0.00 0.05 -0.08 -0.00 -0.07 0.03 17 6 0.01 0.01 0.07 0.00 0.00 0.05 -0.01 -0.03 -0.12 18 6 -0.01 -0.10 -0.05 -0.01 -0.08 -0.04 0.01 0.08 0.01 19 6 -0.00 0.04 -0.07 -0.00 0.02 -0.05 -0.00 -0.11 0.07 20 1 -0.01 0.24 -0.25 -0.00 0.26 -0.26 -0.01 0.36 -0.34 21 1 0.02 0.28 0.07 0.02 0.26 0.06 0.01 0.09 0.01 22 1 -0.00 -0.01 -0.04 0.00 -0.00 0.05 0.03 0.05 0.28 23 1 0.00 -0.30 0.23 0.00 -0.31 0.24 0.00 -0.18 0.13 24 1 -0.04 -0.28 -0.12 -0.04 -0.28 -0.12 -0.04 -0.35 -0.15 25 6 -0.03 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 27 6 0.01 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 29 1 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 30 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 31 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 32 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.07 -0.01 0.02 -0.15 0.02 -0.03 0.02 -0.00 -0.00 34 1 -0.04 0.01 -0.01 0.09 -0.01 0.01 -0.02 -0.01 -0.00 35 1 0.04 -0.03 -0.04 0.06 0.01 0.03 -0.02 0.00 0.03 36 1 0.12 -0.03 -0.01 -0.23 0.05 0.03 0.04 0.02 -0.00 70 71 72 A A A Frequencies -- 1343.9527 1369.1488 1384.3085 Red. masses -- 1.7626 1.2721 1.7621 Frc consts -- 1.8757 1.4050 1.9895 IR Inten -- 3.1206 17.9043 70.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 2 8 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 3 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.08 -0.04 -0.05 0.00 0.00 0.00 -0.01 -0.00 -0.01 5 6 0.05 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 6 -0.03 0.01 0.10 0.00 -0.00 -0.01 -0.00 0.00 0.01 7 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 8 6 0.12 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.34 -0.12 0.16 0.01 0.00 -0.00 -0.01 -0.00 0.00 10 1 -0.18 -0.09 -0.14 -0.00 -0.00 -0.00 0.01 0.01 0.01 11 1 0.04 -0.03 -0.25 -0.00 0.00 0.01 0.00 -0.00 -0.01 12 1 0.11 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.34 0.19 0.33 -0.02 -0.01 -0.01 0.02 0.01 0.02 14 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 15 6 -0.01 -0.09 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 17 6 0.01 0.02 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.01 18 6 -0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 19 6 0.00 0.06 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.00 20 1 0.00 -0.26 0.25 -0.00 0.02 -0.01 0.00 -0.02 0.02 21 1 -0.01 -0.07 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.02 -0.03 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.00 23 1 -0.00 0.13 -0.10 -0.00 0.00 -0.00 0.00 -0.01 0.01 24 1 0.03 0.24 0.10 -0.00 -0.01 -0.00 0.00 0.01 0.00 25 6 0.02 0.00 -0.02 -0.04 0.02 0.00 0.08 -0.05 0.00 26 6 0.01 -0.01 0.02 0.05 -0.02 0.00 -0.18 0.06 -0.01 27 6 -0.01 -0.00 0.01 0.00 0.00 0.01 0.12 -0.02 -0.01 28 6 -0.00 -0.00 -0.00 -0.12 -0.05 -0.03 -0.08 -0.02 -0.00 29 1 0.02 0.01 0.02 0.33 0.33 0.09 0.13 0.17 -0.04 30 1 0.03 0.01 0.02 0.48 0.06 0.30 0.24 -0.04 0.08 31 1 0.03 0.00 -0.01 0.50 0.18 -0.13 0.22 0.06 -0.04 32 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.01 33 1 -0.14 0.02 -0.03 -0.26 0.06 -0.00 0.70 -0.16 0.04 34 1 0.11 -0.00 0.02 -0.07 0.05 -0.00 0.18 -0.11 0.00 35 1 0.05 0.00 0.02 0.18 -0.03 -0.05 -0.36 0.05 0.11 36 1 -0.26 0.02 0.01 0.06 -0.08 -0.03 -0.05 0.20 0.07 73 74 75 A A A Frequencies -- 1437.7477 1466.6478 1467.3171 Red. masses -- 1.0771 2.0728 1.0631 Frc consts -- 1.3118 2.6270 1.3486 IR Inten -- 18.7639 1.8944 14.0148 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.02 0.01 0.09 0.00 -0.00 -0.01 4 6 -0.00 -0.00 0.00 0.05 0.01 -0.03 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.09 -0.03 -0.01 0.01 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.01 0.01 0.07 0.00 -0.00 -0.01 7 6 -0.00 -0.00 -0.00 0.08 0.03 0.01 -0.01 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.06 0.01 -0.09 -0.00 -0.00 0.01 10 1 0.00 0.00 0.00 -0.15 -0.08 -0.21 0.01 0.01 0.02 11 1 -0.00 -0.00 0.00 0.09 -0.03 -0.39 -0.01 0.00 0.03 12 1 -0.00 -0.00 0.00 0.27 0.07 -0.15 -0.02 -0.01 0.01 13 1 0.00 -0.00 0.00 0.00 -0.01 -0.09 0.00 0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.11 0.00 0.00 0.01 15 6 -0.00 0.00 0.00 0.00 -0.06 0.05 -0.00 0.01 -0.00 16 6 0.00 0.00 -0.00 0.01 0.11 -0.02 -0.00 -0.01 0.00 17 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.09 0.00 0.00 0.01 18 6 0.00 -0.00 0.00 -0.01 -0.11 0.02 0.00 0.01 -0.00 19 6 0.00 0.00 0.00 0.01 0.06 0.04 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 0.01 0.00 0.10 0.00 -0.00 -0.01 21 1 0.00 0.01 0.00 0.04 0.34 0.17 -0.00 -0.03 -0.01 22 1 0.00 0.00 0.01 0.05 0.11 0.48 -0.00 -0.01 -0.04 23 1 -0.00 -0.01 0.01 0.01 -0.20 0.26 -0.00 0.01 -0.02 24 1 0.01 -0.00 0.00 0.02 0.08 0.11 -0.00 -0.01 -0.01 25 6 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 26 6 -0.02 -0.06 -0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 27 6 0.00 0.02 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.04 -0.02 29 1 0.03 0.02 0.04 -0.05 -0.05 0.02 -0.29 -0.32 0.12 30 1 -0.03 -0.02 -0.04 -0.03 0.07 0.07 -0.23 0.47 0.46 31 1 0.01 -0.05 0.02 0.02 0.08 -0.04 0.11 0.49 -0.22 32 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 33 1 0.03 0.11 0.65 -0.00 -0.00 -0.01 0.05 -0.00 0.04 34 1 0.17 0.71 0.00 -0.00 -0.01 -0.00 0.02 0.04 -0.00 35 1 -0.05 -0.00 -0.07 -0.00 0.01 0.01 -0.01 0.00 0.04 36 1 -0.06 -0.07 -0.01 0.00 0.01 0.00 0.01 0.05 0.01 76 77 78 A A A Frequencies -- 1471.2941 1477.7341 1480.1268 Red. masses -- 2.1432 1.0544 1.1074 Frc consts -- 2.7335 1.3566 1.4294 IR Inten -- 9.2439 8.5878 12.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.01 4 6 -0.07 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.11 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.01 7 6 -0.10 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.06 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.02 0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.01 10 1 0.17 0.10 0.25 0.00 0.00 0.01 0.01 0.00 0.01 11 1 -0.11 0.04 0.48 -0.00 0.00 0.01 -0.01 0.00 0.03 12 1 -0.32 -0.08 0.18 -0.01 -0.00 0.00 -0.02 -0.00 0.01 13 1 0.01 0.03 0.12 -0.00 0.00 0.00 -0.01 0.01 0.00 14 6 -0.01 -0.01 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.01 15 6 -0.00 -0.05 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.09 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.01 -0.01 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.09 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 19 6 0.01 0.05 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.01 -0.00 0.09 0.00 -0.00 0.00 0.01 -0.02 0.02 21 1 0.03 0.28 0.14 0.00 0.01 0.00 0.00 0.01 0.01 22 1 0.04 0.09 0.40 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.01 -0.15 0.21 0.00 -0.00 0.00 0.00 -0.00 0.01 24 1 0.02 0.07 0.09 -0.00 0.00 0.00 0.00 0.01 0.00 25 6 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 26 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 27 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 28 6 0.00 -0.00 0.00 -0.01 0.02 -0.05 0.00 -0.00 0.01 29 1 -0.00 0.00 -0.03 0.01 -0.05 0.69 0.02 0.03 -0.10 30 1 0.01 -0.00 0.00 -0.34 0.08 -0.07 0.06 -0.04 -0.02 31 1 -0.02 0.02 -0.01 0.43 -0.41 0.13 -0.07 0.02 -0.00 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.02 0.03 -0.02 -0.04 -0.07 0.03 0.07 34 1 -0.01 -0.02 0.00 -0.05 -0.02 0.00 0.01 0.09 -0.01 35 1 -0.02 -0.00 -0.07 0.02 0.00 0.09 0.19 0.04 0.67 36 1 -0.00 -0.08 -0.02 0.04 0.09 0.01 0.22 0.64 0.07 79 80 81 A A A Frequencies -- 1505.7292 1512.7258 1604.8370 Red. masses -- 2.0907 2.1053 5.3412 Frc consts -- 2.7927 2.8384 8.1049 IR Inten -- 21.7528 10.2731 0.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 0.00 0.02 0.01 0.01 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 3 6 0.07 0.02 -0.00 0.10 0.04 -0.01 -0.01 0.03 0.19 4 6 -0.04 -0.03 -0.06 -0.05 -0.03 -0.09 -0.08 -0.06 -0.15 5 6 -0.05 -0.01 0.05 -0.08 -0.02 0.07 -0.03 0.01 0.13 6 6 0.05 0.02 0.01 0.07 0.03 0.02 0.04 -0.03 -0.25 7 6 -0.04 -0.02 -0.07 -0.06 -0.04 -0.10 0.05 0.04 0.16 8 6 -0.06 -0.01 0.05 -0.08 -0.02 0.08 0.04 -0.00 -0.10 9 1 0.21 0.08 -0.05 0.30 0.11 -0.07 -0.10 -0.05 -0.05 10 1 0.21 0.10 0.15 0.30 0.14 0.22 -0.19 -0.07 -0.03 11 1 0.06 0.02 0.01 0.09 0.03 0.02 -0.10 0.03 0.36 12 1 0.24 0.07 -0.05 0.34 0.10 -0.08 0.10 0.05 0.10 13 1 0.23 0.11 0.17 0.33 0.17 0.25 0.25 0.11 0.14 14 6 0.01 0.10 0.00 -0.01 -0.07 -0.00 -0.02 -0.02 -0.19 15 6 -0.01 -0.09 -0.07 0.01 0.06 0.05 0.01 0.05 0.10 16 6 0.00 -0.06 0.10 -0.00 0.05 -0.07 -0.01 0.05 -0.17 17 6 0.00 0.07 -0.02 -0.00 -0.05 0.02 0.02 0.03 0.25 18 6 -0.01 -0.08 -0.06 0.01 0.06 0.04 -0.01 -0.03 -0.13 19 6 0.00 -0.07 0.09 -0.00 0.04 -0.06 0.01 -0.08 0.16 20 1 0.00 0.36 -0.27 0.00 -0.25 0.19 0.00 0.25 -0.14 21 1 0.03 0.36 0.06 -0.02 -0.25 -0.04 -0.00 0.11 -0.10 22 1 0.00 0.09 -0.03 -0.00 -0.06 0.02 -0.04 -0.10 -0.36 23 1 0.00 0.32 -0.23 -0.00 -0.22 0.16 -0.01 -0.19 0.04 24 1 0.03 0.31 0.06 -0.02 -0.21 -0.04 -0.00 -0.12 0.05 25 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 82 83 84 A A A Frequencies -- 1610.2202 1618.9890 1624.1860 Red. masses -- 5.4150 5.4473 5.4521 Frc consts -- 8.2721 8.4125 8.4740 IR Inten -- 0.7395 27.3800 10.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.04 -0.01 -0.01 0.00 0.01 -0.00 -0.01 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 3 6 0.01 -0.03 -0.20 0.08 0.02 -0.03 -0.16 -0.05 0.02 4 6 0.07 0.05 0.16 -0.11 -0.04 -0.02 0.20 0.08 0.06 5 6 0.04 -0.01 -0.13 0.16 0.05 -0.05 -0.25 -0.08 0.06 6 6 -0.04 0.03 0.25 -0.08 -0.02 0.04 0.13 0.04 -0.03 7 6 -0.04 -0.04 -0.16 0.12 0.05 0.03 -0.21 -0.08 -0.08 8 6 -0.05 -0.00 0.11 -0.15 -0.05 0.03 0.26 0.08 -0.04 9 1 0.11 0.05 0.05 0.15 0.05 -0.10 -0.26 -0.07 0.18 10 1 0.18 0.07 0.03 -0.08 -0.05 -0.16 0.16 0.09 0.26 11 1 0.09 -0.03 -0.34 -0.06 -0.03 -0.09 0.11 0.05 0.10 12 1 -0.12 -0.05 -0.09 -0.21 -0.06 0.08 0.31 0.08 -0.15 13 1 -0.25 -0.12 -0.13 0.04 0.04 0.12 -0.13 -0.09 -0.24 14 6 -0.02 -0.03 -0.20 0.01 0.15 0.01 0.01 0.10 -0.00 15 6 0.01 0.08 0.11 -0.02 -0.26 -0.03 -0.01 -0.16 -0.01 16 6 -0.01 0.03 -0.15 0.01 0.22 -0.10 0.00 0.13 -0.06 17 6 0.02 0.05 0.25 -0.01 -0.14 -0.02 -0.01 -0.08 -0.00 18 6 -0.02 -0.07 -0.14 0.02 0.27 0.04 0.01 0.15 0.02 19 6 0.01 -0.06 0.16 -0.01 -0.21 0.07 -0.00 -0.13 0.05 20 1 0.00 0.26 -0.12 -0.01 0.14 -0.25 -0.01 0.10 -0.15 21 1 0.00 0.16 -0.08 -0.04 -0.34 -0.15 -0.02 -0.19 -0.09 22 1 -0.03 -0.08 -0.36 0.00 -0.13 0.09 -0.00 -0.07 0.04 23 1 -0.01 -0.17 0.01 0.01 -0.18 0.27 0.01 -0.11 0.16 24 1 -0.01 -0.15 0.04 0.03 0.25 0.17 0.02 0.16 0.10 25 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 34 1 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 35 1 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 36 1 0.04 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 85 86 87 A A A Frequencies -- 1743.2083 2942.3053 3008.4209 Red. masses -- 9.4174 1.0701 1.0782 Frc consts -- 16.8608 5.4584 5.7492 IR Inten -- 211.5466 157.3843 21.8717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 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 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 26 6 -0.00 -0.04 -0.01 0.00 -0.01 -0.07 -0.02 -0.06 0.02 27 6 0.05 0.62 0.32 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.00 29 1 0.20 0.17 0.07 -0.00 0.01 0.00 -0.04 0.05 0.00 30 1 -0.06 -0.10 -0.13 -0.00 -0.01 0.01 -0.04 -0.11 0.10 31 1 -0.17 -0.16 0.06 -0.00 -0.01 -0.03 0.00 -0.03 -0.07 32 8 -0.05 -0.39 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.19 -0.12 -0.21 0.04 0.14 -0.05 0.20 0.78 -0.18 34 1 0.10 -0.20 0.03 -0.04 -0.03 0.98 0.00 -0.02 -0.10 35 1 -0.02 0.03 -0.01 -0.00 -0.01 0.00 0.02 0.08 -0.02 36 1 -0.04 -0.01 0.02 0.00 0.00 -0.04 0.04 -0.09 0.50 88 89 90 A A A Frequencies -- 3013.9566 3021.4086 3075.1707 Red. masses -- 1.0681 1.0385 1.0958 Frc consts -- 5.7167 5.5859 6.1055 IR Inten -- 25.0956 18.0951 26.4393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 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 0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.02 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 -0.01 -0.08 0.04 26 6 0.01 0.04 -0.02 -0.00 -0.02 0.00 -0.00 -0.01 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 -0.01 -0.01 0.00 -0.04 -0.03 -0.00 -0.00 0.00 -0.01 29 1 0.04 -0.05 -0.01 0.27 -0.32 -0.04 0.02 -0.02 -0.01 30 1 0.03 0.10 -0.09 0.16 0.51 -0.45 -0.02 -0.05 0.04 31 1 0.00 0.03 0.07 0.01 0.19 0.49 0.00 0.03 0.07 32 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.12 -0.43 0.10 0.06 0.22 -0.05 0.03 0.11 -0.02 34 1 -0.00 0.01 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 35 1 0.06 0.34 -0.07 -0.01 -0.05 0.01 0.17 0.90 -0.14 36 1 0.06 -0.15 0.77 -0.00 0.01 -0.04 -0.03 0.05 -0.32 91 92 93 A A A Frequencies -- 3078.0891 3117.2378 3123.4645 Red. masses -- 1.0972 1.1033 1.0835 Frc consts -- 6.1247 6.3167 6.2280 IR Inten -- 18.8004 27.1244 5.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 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 0.01 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.08 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 0.02 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.09 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.03 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.04 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 20 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.09 -0.10 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.15 0.47 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.51 -0.11 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.43 -0.48 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.11 25 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 0.03 -0.08 0.04 -0.08 -0.03 0.00 -0.00 -0.00 29 1 0.14 -0.16 -0.04 -0.58 0.65 0.08 -0.00 0.00 0.00 30 1 -0.16 -0.48 0.40 0.05 0.13 -0.13 0.00 0.00 -0.00 31 1 0.02 0.29 0.66 0.02 0.15 0.40 0.00 0.00 0.00 32 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 -0.05 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 35 1 -0.02 -0.09 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 36 1 0.00 -0.01 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 3124.5167 3133.1306 3134.3468 Red. masses -- 1.0835 1.0880 1.0883 Frc consts -- 6.2320 6.2925 6.2994 IR Inten -- 3.8617 20.9600 64.4557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 5 6 0.01 0.01 0.04 0.00 0.00 0.01 -0.02 -0.02 -0.05 6 6 -0.04 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.03 0.01 -0.04 -0.01 -0.00 0.01 0.04 0.01 -0.04 8 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 9 1 -0.03 -0.02 -0.09 0.01 0.01 0.02 -0.03 -0.02 -0.09 10 1 -0.39 -0.06 0.46 0.12 0.02 -0.14 -0.41 -0.06 0.49 11 1 0.50 0.19 0.09 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 12 1 -0.14 -0.13 -0.48 -0.05 -0.04 -0.16 0.18 0.18 0.63 13 1 -0.09 -0.01 0.11 -0.05 -0.01 0.07 0.12 0.01 -0.15 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.00 -0.01 -0.01 17 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.01 -0.00 0.02 -0.06 -0.00 0.01 -0.02 19 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 -0.14 -0.17 -0.00 -0.02 -0.02 21 1 -0.00 0.02 -0.07 0.04 -0.21 0.66 0.01 -0.06 0.19 22 1 -0.00 -0.10 0.02 0.00 0.06 -0.02 0.00 0.03 -0.01 23 1 0.01 0.08 0.09 0.06 0.40 0.45 0.02 0.11 0.12 24 1 -0.00 0.01 -0.02 -0.01 0.03 -0.10 -0.00 0.01 -0.03 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 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 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 97 98 99 A A A Frequencies -- 3152.5732 3154.5604 3163.0531 Red. masses -- 1.0920 1.0935 1.0930 Frc consts -- 6.3946 6.4111 6.4431 IR Inten -- 94.8805 43.9139 7.2756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.00 0.02 -0.01 -0.00 0.02 -0.03 -0.00 0.03 5 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.01 0.02 6 6 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 0.02 0.01 0.00 7 6 -0.01 -0.00 0.02 -0.02 -0.00 0.02 0.00 0.00 -0.01 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 9 1 0.02 0.01 0.05 0.03 0.02 0.08 -0.01 -0.01 -0.03 10 1 0.13 0.02 -0.16 0.19 0.03 -0.23 -0.06 -0.01 0.07 11 1 0.40 0.15 0.08 0.61 0.23 0.11 -0.21 -0.08 -0.04 12 1 0.02 0.02 0.09 0.07 0.07 0.25 -0.07 -0.07 -0.26 13 1 0.19 0.02 -0.23 0.15 0.02 -0.19 0.34 0.04 -0.40 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 17 6 -0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 0.02 -0.00 18 6 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.01 -0.03 19 6 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.04 -0.04 20 1 0.04 0.25 0.28 -0.01 -0.08 -0.10 0.07 0.42 0.47 21 1 -0.01 0.05 -0.17 0.01 -0.06 0.20 0.02 -0.10 0.31 22 1 0.03 0.62 -0.14 -0.02 -0.46 0.10 -0.01 -0.24 0.05 23 1 0.03 0.18 0.20 -0.02 -0.13 -0.15 -0.01 -0.06 -0.07 24 1 -0.01 0.04 -0.12 0.01 -0.03 0.10 0.00 -0.02 0.05 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 3166.3352 3171.3749 3176.2296 Red. masses -- 1.0905 1.0906 1.0905 Frc consts -- 6.4413 6.4625 6.4817 IR Inten -- 32.3104 39.1046 21.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.04 0.00 -0.05 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.08 9 1 -0.01 -0.01 -0.04 0.01 0.01 0.03 0.30 0.22 0.91 10 1 0.01 0.00 -0.01 0.03 0.00 -0.03 -0.11 -0.02 0.13 11 1 0.01 0.00 0.00 0.11 0.04 0.02 -0.04 -0.01 -0.01 12 1 0.00 0.00 0.01 0.06 0.06 0.22 -0.01 -0.01 -0.03 13 1 -0.03 -0.00 0.04 -0.45 -0.06 0.54 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.01 0.03 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.00 0.00 0.00 20 1 0.01 0.03 0.03 0.07 0.40 0.45 -0.00 -0.01 -0.01 21 1 -0.00 0.01 -0.04 0.01 -0.06 0.18 -0.00 0.00 -0.01 22 1 0.00 0.08 -0.02 -0.00 -0.09 0.02 0.00 0.01 -0.00 23 1 0.02 0.14 0.15 -0.01 -0.03 -0.04 0.00 0.01 0.01 24 1 0.07 -0.32 0.91 -0.00 0.01 -0.04 0.00 -0.02 0.04 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 0.01 -0.01 0.05 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 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 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Molecular mass: 253.12285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4351.958730 6229.080010 8788.415853 X 0.999810 0.018608 0.005734 Y -0.018606 0.999827 -0.000505 Z -0.005742 0.000398 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01990 0.01390 0.00986 Rotational constants (GHZ): 0.41470 0.28973 0.20535 Zero-point vibrational energy 763679.2 (Joules/Mol) 182.52370 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.94 51.64 54.07 64.24 88.69 (Kelvin) 113.91 140.93 190.26 234.34 279.00 294.72 321.82 374.37 405.82 487.18 518.58 597.24 600.84 607.81 692.62 702.16 730.00 752.97 834.68 908.04 913.03 916.35 943.81 1013.21 1020.73 1026.59 1069.22 1077.41 1117.95 1195.40 1218.99 1227.25 1244.73 1299.71 1314.26 1355.87 1368.67 1389.34 1398.04 1402.74 1435.02 1454.10 1459.89 1462.22 1498.37 1503.37 1530.07 1545.36 1552.18 1563.47 1614.68 1642.62 1663.00 1677.13 1680.58 1683.92 1703.27 1708.58 1714.21 1828.69 1877.00 1888.50 1904.59 1917.97 1933.65 1969.90 1991.71 2068.60 2110.18 2111.14 2116.86 2126.13 2129.57 2166.41 2176.47 2309.00 2316.75 2329.36 2336.84 2508.09 4233.32 4328.45 4336.41 4347.13 4424.48 4428.68 4485.01 4493.97 4495.48 4507.88 4509.63 4535.85 4538.71 4550.93 4555.65 4562.90 4569.89 Zero-point correction= 0.290870 (Hartree/Particle) Thermal correction to Energy= 0.308398 Thermal correction to Enthalpy= 0.309342 Thermal correction to Gibbs Free Energy= 0.242791 Sum of electronic and zero-point Energies= -808.469226 Sum of electronic and thermal Energies= -808.451698 Sum of electronic and thermal Enthalpies= -808.450754 Sum of electronic and thermal Free Energies= -808.517305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 193.523 67.194 140.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.486 Rotational 0.889 2.981 33.832 Vibrational 191.745 61.232 63.750 Vibration 1 0.593 1.986 6.840 Vibration 2 0.594 1.982 5.474 Vibration 3 0.594 1.982 5.383 Vibration 4 0.595 1.980 5.041 Vibration 5 0.597 1.973 4.404 Vibration 6 0.600 1.963 3.911 Vibration 7 0.603 1.951 3.495 Vibration 8 0.612 1.921 2.913 Vibration 9 0.623 1.888 2.516 Vibration 10 0.635 1.848 2.190 Vibration 11 0.640 1.833 2.089 Vibration 12 0.649 1.805 1.929 Vibration 13 0.668 1.745 1.660 Vibration 14 0.681 1.707 1.521 Vibration 15 0.719 1.598 1.219 Vibration 16 0.735 1.554 1.120 Vibration 17 0.779 1.437 0.909 Vibration 18 0.781 1.432 0.900 Vibration 19 0.785 1.421 0.884 Vibration 20 0.838 1.291 0.706 Vibration 21 0.844 1.277 0.689 Vibration 22 0.863 1.234 0.640 Vibration 23 0.878 1.198 0.602 Vibration 24 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.210851-111 -111.676025 -257.143550 Total V=0 0.130252D+23 22.114784 50.921172 Vib (Bot) 0.241084-126 -126.617831 -291.548330 Vib (Bot) 1 0.114901D+02 1.060323 2.441484 Vib (Bot) 2 0.576637D+01 0.760902 1.752042 Vib (Bot) 3 0.550656D+01 0.740880 1.705939 Vib (Bot) 4 0.463242D+01 0.665808 1.533080 Vib (Bot) 5 0.334921D+01 0.524942 1.208724 Vib (Bot) 6 0.260162D+01 0.415243 0.956133 Vib (Bot) 7 0.209603D+01 0.321398 0.740046 Vib (Bot) 8 0.154082D+01 0.187753 0.432317 Vib (Bot) 9 0.124012D+01 0.093465 0.215211 Vib (Bot) 10 0.103064D+01 0.013105 0.030175 Vib (Bot) 11 0.971596D+00 -0.012514 -0.028815 Vib (Bot) 12 0.882963D+00 -0.054058 -0.124472 Vib (Bot) 13 0.746405D+00 -0.127026 -0.292488 Vib (Bot) 14 0.680895D+00 -0.166920 -0.384347 Vib (Bot) 15 0.548864D+00 -0.260535 -0.599904 Vib (Bot) 16 0.508380D+00 -0.293812 -0.676526 Vib (Bot) 17 0.424584D+00 -0.372037 -0.856647 Vib (Bot) 18 0.421232D+00 -0.375479 -0.864573 Vib (Bot) 19 0.414864D+00 -0.382094 -0.879805 Vib (Bot) 20 0.347006D+00 -0.459663 -1.058412 Vib (Bot) 21 0.340335D+00 -0.468093 -1.077824 Vib (Bot) 22 0.321801D+00 -0.492412 -1.133821 Vib (Bot) 23 0.307483D+00 -0.512179 -1.179336 Vib (Bot) 24 0.262634D+00 -0.580649 -1.336994 Vib (V=0) 0.148928D+08 7.172978 16.516391 Vib (V=0) 1 0.120010D+02 1.079216 2.484987 Vib (V=0) 2 0.628800D+01 0.798513 1.838644 Vib (V=0) 3 0.602921D+01 0.780260 1.796616 Vib (V=0) 4 0.515933D+01 0.712593 1.640806 Vib (V=0) 5 0.388632D+01 0.589539 1.357464 Vib (V=0) 6 0.314923D+01 0.498204 1.147158 Vib (V=0) 7 0.265484D+01 0.424039 0.976386 Vib (V=0) 8 0.211992D+01 0.326319 0.751378 Vib (V=0) 9 0.183713D+01 0.264139 0.608203 Vib (V=0) 10 0.164552D+01 0.216302 0.498054 Vib (V=0) 11 0.159270D+01 0.202135 0.465432 Vib (V=0) 12 0.151470D+01 0.180328 0.415220 Vib (V=0) 13 0.139840D+01 0.145631 0.335328 Vib (V=0) 14 0.134476D+01 0.128645 0.296215 Vib (V=0) 15 0.124246D+01 0.094284 0.217096 Vib (V=0) 16 0.121306D+01 0.083881 0.193143 Vib (V=0) 17 0.115595D+01 0.062939 0.144923 Vib (V=0) 18 0.115379D+01 0.062125 0.143049 Vib (V=0) 19 0.114970D+01 0.060585 0.139502 Vib (V=0) 20 0.110862D+01 0.044781 0.103112 Vib (V=0) 21 0.110484D+01 0.043298 0.099698 Vib (V=0) 22 0.109461D+01 0.039258 0.090394 Vib (V=0) 23 0.108698D+01 0.036222 0.083403 Vib (V=0) 24 0.106478D+01 0.027260 0.062768 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.158289D+09 8.199451 18.879933 Rotational 0.552529D+07 6.742355 15.524847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001044 -0.000015953 0.000019678 2 8 -0.000003807 -0.000000449 -0.000008742 3 6 0.000010299 0.000007404 -0.000002116 4 6 0.000002518 -0.000001179 -0.000000086 5 6 -0.000002398 0.000001998 -0.000001169 6 6 -0.000000247 -0.000004071 0.000006341 7 6 0.000009248 0.000000119 -0.000003613 8 6 -0.000014423 0.000000145 -0.000000325 9 1 0.000002687 -0.000000660 -0.000001187 10 1 -0.000001062 -0.000000657 0.000001046 11 1 0.000000726 0.000000971 -0.000000009 12 1 0.000001191 -0.000001469 0.000000369 13 1 0.000001522 -0.000000418 0.000000535 14 6 -0.000004814 0.000000657 -0.000002095 15 6 0.000000320 0.000002261 0.000001338 16 6 -0.000000459 0.000000409 0.000000848 17 6 0.000000168 0.000000723 -0.000001205 18 6 -0.000001217 -0.000001957 -0.000001408 19 6 0.000002040 0.000002861 0.000002425 20 1 -0.000000866 -0.000001319 -0.000000324 21 1 0.000000122 -0.000000567 -0.000000406 22 1 -0.000000665 0.000000186 -0.000000458 23 1 -0.000000832 -0.000000198 -0.000000570 24 1 0.000000322 0.000000409 -0.000000430 25 6 -0.000002992 0.000014066 -0.000005780 26 6 0.000004441 -0.000006224 -0.000001190 27 6 -0.000005634 0.000005068 0.000001222 28 6 0.000003276 0.000003278 -0.000002543 29 1 -0.000000028 0.000000177 -0.000000098 30 1 0.000000887 -0.000000427 -0.000000907 31 1 -0.000000469 -0.000000153 -0.000000444 32 8 0.000001484 -0.000001637 0.000001101 33 1 0.000002326 -0.000001601 0.000001533 34 1 -0.000002620 0.000002870 -0.000000679 35 1 -0.000000041 -0.000002773 -0.000000048 36 1 0.000000042 -0.000001893 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019678 RMS 0.000004086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011124 RMS 0.000002049 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 --- 0.00057 0.00063 0.00165 0.00232 0.00546 Eigenvalues --- 0.00568 0.01406 0.01522 0.01642 0.01656 Eigenvalues --- 0.01753 0.01816 0.02024 0.02106 0.02263 Eigenvalues --- 0.02320 0.02402 0.02451 0.02536 0.02598 Eigenvalues --- 0.02611 0.02765 0.02779 0.02953 0.02966 Eigenvalues --- 0.03177 0.03648 0.03937 0.04128 0.05354 Eigenvalues --- 0.05627 0.06141 0.06370 0.07329 0.07724 Eigenvalues --- 0.09048 0.09774 0.10010 0.10305 0.10852 Eigenvalues --- 0.10924 0.11480 0.11673 0.11743 0.12146 Eigenvalues --- 0.12196 0.12212 0.12481 0.12636 0.12716 Eigenvalues --- 0.13184 0.15505 0.16861 0.17598 0.18100 Eigenvalues --- 0.18226 0.19187 0.19266 0.19482 0.19499 Eigenvalues --- 0.20036 0.20479 0.21577 0.22710 0.24129 Eigenvalues --- 0.24961 0.25450 0.26545 0.28670 0.28725 Eigenvalues --- 0.29866 0.30272 0.30598 0.31704 0.32464 Eigenvalues --- 0.32919 0.32961 0.33710 0.33875 0.34368 Eigenvalues --- 0.34555 0.34618 0.34766 0.34782 0.35084 Eigenvalues --- 0.35112 0.35422 0.35627 0.35834 0.36160 Eigenvalues --- 0.39610 0.39943 0.40636 0.40737 0.44693 Eigenvalues --- 0.45008 0.45267 0.45392 0.45608 0.49628 Eigenvalues --- 0.49832 0.80032 Angle between quadratic step and forces= 78.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031587 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52788 -0.00001 0.00000 -0.00004 -0.00004 2.52783 R2 2.96385 0.00001 0.00000 0.00005 0.00005 2.96390 R3 2.98666 0.00000 0.00000 0.00000 0.00000 2.98666 R4 2.98888 0.00001 0.00000 0.00008 0.00008 2.98896 R5 2.64255 0.00000 0.00000 0.00000 0.00000 2.64256 R6 2.63879 -0.00000 0.00000 -0.00001 -0.00001 2.63878 R7 2.63457 -0.00000 0.00000 -0.00000 -0.00000 2.63456 R8 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04772 R9 2.62913 0.00000 0.00000 0.00001 0.00001 2.62914 R10 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R11 2.63358 -0.00000 0.00000 -0.00001 -0.00001 2.63357 R12 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 R13 2.62817 0.00001 0.00000 0.00002 0.00002 2.62819 R14 2.05267 -0.00000 0.00000 -0.00000 -0.00000 2.05267 R15 2.04817 -0.00000 0.00000 -0.00001 -0.00001 2.04816 R16 2.63637 -0.00000 0.00000 -0.00000 -0.00000 2.63637 R17 2.64309 -0.00000 0.00000 -0.00001 -0.00001 2.64308 R18 2.63111 0.00000 0.00000 0.00000 0.00000 2.63112 R19 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R20 2.63176 0.00000 0.00000 0.00000 0.00000 2.63176 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R22 2.63175 -0.00000 0.00000 -0.00000 -0.00000 2.63175 R23 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R24 2.63292 0.00000 0.00000 0.00001 0.00001 2.63293 R25 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R26 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R27 2.86941 -0.00000 0.00000 -0.00001 -0.00001 2.86941 R28 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06322 R29 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R30 2.83517 0.00000 0.00000 0.00002 0.00002 2.83519 R31 2.07394 -0.00000 0.00000 -0.00001 -0.00001 2.07393 R32 2.08627 -0.00000 0.00000 0.00000 0.00000 2.08627 R33 2.88389 -0.00000 0.00000 -0.00002 -0.00002 2.88387 R34 2.30017 -0.00000 0.00000 -0.00000 -0.00000 2.30017 R35 2.05941 -0.00000 0.00000 -0.00000 -0.00000 2.05941 R36 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R37 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 A1 1.94990 0.00000 0.00000 0.00002 0.00002 1.94992 A2 1.94703 -0.00000 0.00000 0.00001 0.00001 1.94703 A3 1.92986 0.00000 0.00000 0.00001 0.00001 1.92987 A4 1.85666 0.00001 0.00000 0.00004 0.00004 1.85671 A5 1.88816 -0.00001 0.00000 -0.00004 -0.00004 1.88812 A6 1.88921 -0.00000 0.00000 -0.00005 -0.00005 1.88916 A7 2.18858 0.00000 0.00000 0.00002 0.00002 2.18860 A8 2.04133 -0.00000 0.00000 -0.00002 -0.00002 2.04132 A9 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 A10 2.11772 0.00000 0.00000 0.00000 0.00000 2.11772 A11 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A12 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 A13 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A14 2.08961 0.00000 0.00000 0.00001 0.00001 2.08962 A15 2.09437 -0.00000 0.00000 -0.00001 -0.00001 2.09436 A16 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A17 2.10151 -0.00000 0.00000 -0.00001 -0.00001 2.10149 A18 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A19 2.10109 -0.00000 0.00000 -0.00000 -0.00000 2.10109 A20 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A21 2.09119 -0.00000 0.00000 -0.00001 -0.00001 2.09118 A22 2.11845 0.00000 0.00000 0.00001 0.00001 2.11845 A23 2.02655 0.00000 0.00000 0.00004 0.00004 2.02659 A24 2.13790 -0.00000 0.00000 -0.00004 -0.00004 2.13786 A25 2.04065 -0.00001 0.00000 -0.00002 -0.00002 2.04063 A26 2.18891 0.00001 0.00000 0.00001 0.00001 2.18893 A27 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 A28 2.11855 0.00000 0.00000 -0.00000 -0.00000 2.11855 A29 2.01990 -0.00000 0.00000 -0.00001 -0.00001 2.01989 A30 2.14470 0.00000 0.00000 0.00001 0.00001 2.14472 A31 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A32 2.09195 0.00000 0.00000 0.00001 0.00001 2.09196 A33 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A34 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A35 2.10505 -0.00000 0.00000 -0.00000 -0.00000 2.10505 A36 2.10095 -0.00000 0.00000 -0.00000 -0.00000 2.10094 A37 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A38 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A39 2.09061 0.00000 0.00000 0.00001 0.00001 2.09061 A40 2.11807 -0.00000 0.00000 -0.00000 -0.00000 2.11807 A41 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A42 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A43 1.90332 -0.00000 0.00000 -0.00002 -0.00002 1.90330 A44 1.86985 0.00000 0.00000 0.00000 0.00000 1.86986 A45 1.98075 -0.00000 0.00000 -0.00003 -0.00003 1.98071 A46 1.90360 0.00000 0.00000 0.00002 0.00002 1.90362 A47 1.93126 0.00000 0.00000 -0.00001 -0.00001 1.93125 A48 1.87265 0.00000 0.00000 0.00004 0.00004 1.87269 A49 2.04992 -0.00000 0.00000 -0.00001 -0.00001 2.04991 A50 1.95093 -0.00000 0.00000 -0.00001 -0.00001 1.95092 A51 1.84220 0.00000 0.00000 0.00002 0.00002 1.84222 A52 1.89033 0.00000 0.00000 0.00007 0.00007 1.89040 A53 1.89246 -0.00000 0.00000 -0.00007 -0.00007 1.89239 A54 1.82320 -0.00000 0.00000 -0.00001 -0.00001 1.82320 A55 2.01617 0.00000 0.00000 0.00001 0.00001 2.01618 A56 2.17604 -0.00000 0.00000 -0.00002 -0.00002 2.17602 A57 2.09094 0.00000 0.00000 0.00001 0.00001 2.09095 A58 1.92012 0.00000 0.00000 0.00002 0.00002 1.92014 A59 1.90523 -0.00000 0.00000 -0.00003 -0.00003 1.90520 A60 1.93935 0.00000 0.00000 0.00001 0.00001 1.93936 A61 1.90276 0.00000 0.00000 0.00001 0.00001 1.90277 A62 1.92625 -0.00000 0.00000 0.00000 0.00000 1.92626 A63 1.86903 -0.00000 0.00000 -0.00001 -0.00001 1.86902 D1 -2.80452 0.00000 0.00000 0.00020 0.00020 -2.80431 D2 0.31046 0.00000 0.00000 0.00021 0.00021 0.31068 D3 1.35008 -0.00000 0.00000 0.00016 0.00016 1.35023 D4 -1.81813 -0.00000 0.00000 0.00017 0.00017 -1.81796 D5 -0.67631 0.00000 0.00000 0.00021 0.00021 -0.67610 D6 2.43867 0.00000 0.00000 0.00022 0.00022 2.43889 D7 -0.09673 -0.00000 0.00000 0.00020 0.00020 -0.09653 D8 3.02794 -0.00000 0.00000 0.00020 0.00020 3.02813 D9 2.03369 0.00000 0.00000 0.00026 0.00026 2.03394 D10 -1.12483 0.00000 0.00000 0.00026 0.00026 -1.12458 D11 -2.22381 -0.00000 0.00000 0.00021 0.00021 -2.22361 D12 0.90085 -0.00000 0.00000 0.00021 0.00021 0.90106 D13 -0.84292 0.00000 0.00000 0.00006 0.00006 -0.84286 D14 1.21507 0.00000 0.00000 0.00008 0.00008 1.21515 D15 -3.00441 0.00000 0.00000 0.00011 0.00011 -3.00430 D16 -2.98339 0.00000 0.00000 0.00005 0.00005 -2.98334 D17 -0.92540 0.00000 0.00000 0.00007 0.00007 -0.92533 D18 1.13830 0.00000 0.00000 0.00010 0.00010 1.13840 D19 1.29468 -0.00000 0.00000 0.00005 0.00005 1.29473 D20 -2.93052 -0.00000 0.00000 0.00007 0.00007 -2.93045 D21 -0.86682 -0.00000 0.00000 0.00010 0.00010 -0.86672 D22 3.12602 -0.00000 0.00000 -0.00003 -0.00003 3.12600 D23 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D24 0.01120 -0.00000 0.00000 -0.00004 -0.00004 0.01117 D25 -3.11390 -0.00000 0.00000 -0.00002 -0.00002 -3.11392 D26 -3.13905 0.00000 0.00000 0.00003 0.00003 -3.13902 D27 -0.02254 0.00000 0.00000 0.00001 0.00001 -0.02253 D28 -0.02194 0.00000 0.00000 0.00004 0.00004 -0.02190 D29 3.09457 0.00000 0.00000 0.00002 0.00002 3.09459 D30 0.00513 0.00000 0.00000 0.00002 0.00002 0.00515 D31 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D32 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D33 -0.00518 -0.00000 0.00000 -0.00002 -0.00002 -0.00520 D34 -0.01106 0.00000 0.00000 0.00001 0.00001 -0.01105 D35 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D36 3.12463 0.00000 0.00000 0.00003 0.00003 3.12465 D37 -0.00611 0.00000 0.00000 0.00005 0.00005 -0.00606 D38 0.00049 -0.00000 0.00000 -0.00002 -0.00002 0.00048 D39 -3.12961 -0.00000 0.00000 -0.00001 -0.00001 -3.12962 D40 3.13121 -0.00000 0.00000 -0.00004 -0.00004 3.13117 D41 0.00110 -0.00000 0.00000 -0.00003 -0.00003 0.00107 D42 0.01644 -0.00000 0.00000 -0.00001 -0.00001 0.01643 D43 -3.09845 -0.00000 0.00000 0.00001 0.00001 -3.09844 D44 -3.13665 -0.00000 0.00000 -0.00001 -0.00001 -3.13666 D45 0.03165 -0.00000 0.00000 0.00000 0.00000 0.03166 D46 3.13047 -0.00000 0.00000 -0.00003 -0.00003 3.13043 D47 -0.00217 -0.00000 0.00000 -0.00005 -0.00005 -0.00222 D48 0.00445 -0.00000 0.00000 -0.00003 -0.00003 0.00442 D49 -3.12819 -0.00000 0.00000 -0.00005 -0.00005 -3.12824 D50 -3.12248 0.00000 0.00000 0.00002 0.00002 -3.12246 D51 0.02390 0.00000 0.00000 0.00003 0.00003 0.02393 D52 0.00207 0.00000 0.00000 0.00002 0.00002 0.00209 D53 -3.13474 -0.00000 0.00000 0.00003 0.00003 -3.13471 D54 -0.00742 0.00000 0.00000 0.00002 0.00002 -0.00740 D55 3.13778 0.00000 0.00000 0.00001 0.00001 3.13779 D56 3.12457 0.00000 0.00000 0.00004 0.00004 3.12460 D57 -0.01342 0.00000 0.00000 0.00003 0.00003 -0.01339 D58 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D59 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D60 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D61 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D62 0.00270 -0.00000 0.00000 -0.00002 -0.00002 0.00269 D63 -3.14134 -0.00000 0.00000 -0.00002 -0.00002 -3.14136 D64 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D65 -0.00067 -0.00000 0.00000 -0.00002 -0.00002 -0.00069 D66 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00566 D67 3.13121 0.00000 0.00000 -0.00000 -0.00000 3.13121 D68 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D69 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00793 D70 2.86983 -0.00000 0.00000 0.00007 0.00007 2.86991 D71 -1.21301 0.00000 0.00000 0.00016 0.00016 -1.21286 D72 0.75878 0.00000 0.00000 0.00015 0.00015 0.75894 D73 0.83321 -0.00000 0.00000 0.00007 0.00007 0.83328 D74 3.03355 0.00000 0.00000 0.00015 0.00015 3.03370 D75 -1.27783 0.00000 0.00000 0.00015 0.00015 -1.27769 D76 -1.22285 -0.00000 0.00000 0.00001 0.00001 -1.22284 D77 0.97749 -0.00000 0.00000 0.00010 0.00010 0.97758 D78 2.94928 -0.00000 0.00000 0.00009 0.00009 2.94938 D79 2.96571 -0.00000 0.00000 -0.00056 -0.00056 2.96516 D80 -0.18454 -0.00000 0.00000 -0.00059 -0.00059 -0.18513 D81 0.73593 -0.00000 0.00000 -0.00060 -0.00060 0.73533 D82 -2.41432 -0.00000 0.00000 -0.00063 -0.00063 -2.41495 D83 -1.23281 -0.00000 0.00000 -0.00059 -0.00059 -1.23341 D84 1.90012 -0.00000 0.00000 -0.00063 -0.00063 1.89949 D85 2.89708 -0.00000 0.00000 -0.00016 -0.00016 2.89693 D86 -1.29888 0.00000 0.00000 -0.00015 -0.00015 -1.29904 D87 0.75855 -0.00000 0.00000 -0.00018 -0.00018 0.75837 D88 -0.23630 -0.00000 0.00000 -0.00012 -0.00012 -0.23643 D89 1.85091 0.00000 0.00000 -0.00012 -0.00012 1.85079 D90 -2.37484 -0.00000 0.00000 -0.00015 -0.00015 -2.37499 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.834468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5684 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5805 -DE/DX = 0.0 ! ! R4 R(1,25) 1.5816 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3984 -DE/DX = 0.0 ! ! R6 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3942 -DE/DX = 0.0 ! ! R8 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R10 R(5,12) 1.086 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3908 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0838 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3951 -DE/DX = 0.0 ! ! R17 R(14,19) 1.3987 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3923 -DE/DX = 0.0 ! ! R19 R(15,24) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0864 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3927 -DE/DX = 0.0 ! ! R23 R(17,22) 1.0853 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R25 R(18,21) 1.086 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0839 -DE/DX = 0.0 ! ! R27 R(25,26) 1.5184 -DE/DX = 0.0 ! ! R28 R(25,35) 1.0918 -DE/DX = 0.0 ! ! R29 R(25,36) 1.0952 -DE/DX = 0.0 ! ! R30 R(26,27) 1.5003 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0975 -DE/DX = 0.0 ! ! R32 R(26,34) 1.104 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5261 -DE/DX = 0.0 ! ! R34 R(27,32) 1.2172 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0898 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0948 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.7211 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.5564 -DE/DX = 0.0 ! ! A3 A(2,1,25) 110.5727 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.3789 -DE/DX = 0.0 ! ! A5 A(3,1,25) 108.1835 -DE/DX = 0.0 ! ! A6 A(14,1,25) 108.2438 -DE/DX = 0.0 ! ! A7 A(1,3,4) 125.3964 -DE/DX = 0.0 ! ! A8 A(1,3,8) 116.9598 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.6271 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3365 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.223 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.434 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2744 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.726 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.9987 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.9882 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.4075 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.6013 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.3837 -DE/DX = 0.0 ! ! A20 A(6,7,10) 119.7966 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8164 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.3781 -DE/DX = 0.0 ! ! A23 A(3,8,9) 116.1128 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.4927 -DE/DX = 0.0 ! ! A25 A(1,14,15) 116.9208 -DE/DX = 0.0 ! ! A26 A(1,14,19) 125.4154 -DE/DX = 0.0 ! ! A27 A(15,14,19) 117.6571 -DE/DX = 0.0 ! ! A28 A(14,15,16) 121.3839 -DE/DX = 0.0 ! ! A29 A(14,15,24) 115.7315 -DE/DX = 0.0 ! ! A30 A(16,15,24) 122.8825 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3463 -DE/DX = 0.0 ! ! A32 A(15,16,23) 119.86 -DE/DX = 0.0 ! ! A33 A(17,16,23) 119.7934 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.0142 -DE/DX = 0.0 ! ! A35 A(16,17,22) 120.6105 -DE/DX = 0.0 ! ! A36 A(18,17,22) 120.3753 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.2405 -DE/DX = 0.0 ! ! A38 A(17,18,21) 119.9764 -DE/DX = 0.0 ! ! A39 A(19,18,21) 119.783 -DE/DX = 0.0 ! ! A40 A(14,19,18) 121.3564 -DE/DX = 0.0 ! ! A41 A(14,19,20) 120.1333 -DE/DX = 0.0 ! ! A42 A(18,19,20) 118.5097 -DE/DX = 0.0 ! ! A43 A(1,25,26) 109.0521 -DE/DX = 0.0 ! ! A44 A(1,25,35) 107.1346 -DE/DX = 0.0 ! ! A45 A(1,25,36) 113.4884 -DE/DX = 0.0 ! ! A46 A(26,25,35) 109.0682 -DE/DX = 0.0 ! ! A47 A(26,25,36) 110.6532 -DE/DX = 0.0 ! ! A48 A(35,25,36) 107.295 -DE/DX = 0.0 ! ! A49 A(25,26,27) 117.4519 -DE/DX = 0.0 ! ! A50 A(25,26,33) 111.7803 -DE/DX = 0.0 ! ! A51 A(25,26,34) 105.5502 -DE/DX = 0.0 ! ! A52 A(27,26,33) 108.308 -DE/DX = 0.0 ! ! A53 A(27,26,34) 108.4298 -DE/DX = 0.0 ! ! A54 A(33,26,34) 104.4619 -DE/DX = 0.0 ! ! A55 A(26,27,28) 115.5181 -DE/DX = 0.0 ! ! A56 A(26,27,32) 124.6779 -DE/DX = 0.0 ! ! A57 A(28,27,32) 119.8022 -DE/DX = 0.0 ! ! A58 A(27,28,29) 110.0146 -DE/DX = 0.0 ! ! A59 A(27,28,30) 109.1618 -DE/DX = 0.0 ! ! A60 A(27,28,31) 111.1164 -DE/DX = 0.0 ! ! A61 A(29,28,30) 109.0203 -DE/DX = 0.0 ! ! A62 A(29,28,31) 110.3663 -DE/DX = 0.0 ! ! A63 A(30,28,31) 107.0874 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -160.6869 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 17.7883 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) 77.3538 -DE/DX = 0.0 ! ! D4 D(14,1,3,8) -104.171 -DE/DX = 0.0 ! ! D5 D(25,1,3,4) -38.7498 -DE/DX = 0.0 ! ! D6 D(25,1,3,8) 139.7254 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -5.5421 -DE/DX = 0.0 ! ! D8 D(2,1,14,19) 173.488 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 116.5217 -DE/DX = 0.0 ! ! D10 D(3,1,14,19) -64.4482 -DE/DX = 0.0 ! ! D11 D(25,1,14,15) -127.4152 -DE/DX = 0.0 ! ! D12 D(25,1,14,19) 51.6149 -DE/DX = 0.0 ! ! D13 D(2,1,25,26) -48.2957 -DE/DX = 0.0 ! ! D14 D(2,1,25,35) 69.6185 -DE/DX = 0.0 ! ! D15 D(2,1,25,36) -172.1402 -DE/DX = 0.0 ! ! D16 D(3,1,25,26) -170.9358 -DE/DX = 0.0 ! ! D17 D(3,1,25,35) -53.0216 -DE/DX = 0.0 ! ! D18 D(3,1,25,36) 65.2197 -DE/DX = 0.0 ! ! D19 D(14,1,25,26) 74.1796 -DE/DX = 0.0 ! ! D20 D(14,1,25,35) -167.9062 -DE/DX = 0.0 ! ! D21 D(14,1,25,36) -49.6649 -DE/DX = 0.0 ! ! D22 D(1,3,4,5) 179.108 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) 0.0527 -DE/DX = 0.0 ! ! D24 D(8,3,4,5) 0.642 -DE/DX = 0.0 ! ! D25 D(8,3,4,13) -178.4133 -DE/DX = 0.0 ! ! D26 D(1,3,8,7) -179.8541 -DE/DX = 0.0 ! ! D27 D(1,3,8,9) -1.2915 -DE/DX = 0.0 ! ! D28 D(4,3,8,7) -1.257 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 177.3056 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 0.294 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) -179.3686 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 179.3657 -DE/DX = 0.0 ! ! D33 D(13,4,5,12) -0.2968 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.6338 -DE/DX = 0.0 ! ! D35 D(4,5,6,11) 179.9884 -DE/DX = 0.0 ! ! D36 D(12,5,6,7) 179.0279 -DE/DX = 0.0 ! ! D37 D(12,5,6,11) -0.35 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 0.0283 -DE/DX = 0.0 ! ! D39 D(5,6,7,10) -179.3133 -DE/DX = 0.0 ! ! D40 D(11,6,7,8) 179.4049 -DE/DX = 0.0 ! ! D41 D(11,6,7,10) 0.0633 -DE/DX = 0.0 ! ! D42 D(6,7,8,3) 0.9419 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -177.5278 -DE/DX = 0.0 ! ! D44 D(10,7,8,3) -179.7166 -DE/DX = 0.0 ! ! D45 D(10,7,8,9) 1.8136 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 179.3626 -DE/DX = 0.0 ! ! D47 D(1,14,15,24) -0.1245 -DE/DX = 0.0 ! ! D48 D(19,14,15,16) 0.255 -DE/DX = 0.0 ! ! D49 D(19,14,15,24) -179.232 -DE/DX = 0.0 ! ! D50 D(1,14,19,18) -178.9052 -DE/DX = 0.0 ! ! D51 D(1,14,19,20) 1.3693 -DE/DX = 0.0 ! ! D52 D(15,14,19,18) 0.1184 -DE/DX = 0.0 ! ! D53 D(15,14,19,20) -179.6071 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) -0.4253 -DE/DX = 0.0 ! ! D55 D(14,15,16,23) 179.7816 -DE/DX = 0.0 ! ! D56 D(24,15,16,17) 179.0244 -DE/DX = 0.0 ! ! D57 D(24,15,16,23) -0.7686 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.213 -DE/DX = 0.0 ! ! D59 D(15,16,17,22) -179.7341 -DE/DX = 0.0 ! ! D60 D(23,16,17,18) -179.9938 -DE/DX = 0.0 ! ! D61 D(23,16,17,22) 0.0591 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.1548 -DE/DX = 0.0 ! ! D63 D(16,17,18,21) -179.9855 -DE/DX = 0.0 ! ! D64 D(22,17,18,19) -179.898 -DE/DX = 0.0 ! ! D65 D(22,17,18,21) -0.0383 -DE/DX = 0.0 ! ! D66 D(17,18,19,14) -0.3247 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) 179.4052 -DE/DX = 0.0 ! ! D68 D(21,18,19,14) 179.8153 -DE/DX = 0.0 ! ! D69 D(21,18,19,20) -0.4548 -DE/DX = 0.0 ! ! D70 D(1,25,26,27) 164.4294 -DE/DX = 0.0 ! ! D71 D(1,25,26,33) -69.5006 -DE/DX = 0.0 ! ! D72 D(1,25,26,34) 43.4751 -DE/DX = 0.0 ! ! D73 D(35,25,26,27) 47.7397 -DE/DX = 0.0 ! ! D74 D(35,25,26,33) 173.8097 -DE/DX = 0.0 ! ! D75 D(35,25,26,34) -73.2145 -DE/DX = 0.0 ! ! D76 D(36,25,26,27) -70.0642 -DE/DX = 0.0 ! ! D77 D(36,25,26,33) 56.0059 -DE/DX = 0.0 ! ! D78 D(36,25,26,34) 168.9816 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) 169.9227 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) -10.5733 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) 42.1659 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) -138.3302 -DE/DX = 0.0 ! ! D83 D(34,26,27,28) -70.635 -DE/DX = 0.0 ! ! D84 D(34,26,27,32) 108.8689 -DE/DX = 0.0 ! ! D85 D(26,27,28,29) 165.9907 -DE/DX = 0.0 ! ! D86 D(26,27,28,30) -74.4205 -DE/DX = 0.0 ! ! D87 D(26,27,28,31) 43.4617 -DE/DX = 0.0 ! ! D88 D(32,27,28,29) -13.5392 -DE/DX = 0.0 ! ! D89 D(32,27,28,30) 106.0496 -DE/DX = 0.0 ! ! D90 D(32,27,28,31) -136.0682 -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 0.166757D+01 0.423854D+01 0.141383D+02 x -0.674899D+00 -0.171542D+01 -0.572203D+01 y -0.720167D+00 -0.183048D+01 -0.610583D+01 z -0.134412D+01 -0.341642D+01 -0.113959D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.225900D+03 0.334749D+02 0.372459D+02 aniso 0.518619D+02 0.768514D+01 0.855087D+01 xx 0.256420D+03 0.379975D+02 0.422780D+02 yx 0.982295D+01 0.145561D+01 0.161959D+01 yy 0.220412D+03 0.326617D+02 0.363410D+02 zx -0.237583D+01 -0.352062D+00 -0.391722D+00 zy -0.557215D+00 -0.825707D-01 -0.918723D-01 zz 0.200868D+03 0.297655D+02 0.331186D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11946833 0.08956854 0.21449854 8 -1.34956917 1.34490258 -1.60241153 6 2.79373794 -0.03379549 -0.31695069 6 4.47582514 -1.75917114 0.76782847 6 7.03752371 -1.74702554 0.15261023 6 7.98050603 0.00860003 -1.56229491 6 6.32256442 1.73025191 -2.66814515 6 3.76548699 1.69035388 -2.06229529 1 2.40755853 2.94912031 -2.93781383 1 7.02845656 3.09798630 -4.02626154 1 9.97403660 0.02195572 -2.04390044 1 8.29651783 -3.12215925 1.01015740 1 3.79848085 -3.16375619 2.09505123 6 -0.43539399 1.41611648 2.87167453 6 -1.69780382 3.73030253 2.90790772 6 -2.09597042 5.03887435 5.15554364 6 -1.24763104 4.04593998 7.44039550 6 0.00919854 1.73369190 7.43917989 6 0.41186130 0.44450126 5.17906419 1 1.41210932 -1.34193277 5.23737053 1 0.68291530 0.93187595 9.20411691 1 -1.56078334 5.05521127 9.19818745 1 -3.07900272 6.84091799 5.12874520 1 -2.35037380 4.41660681 1.08999488 6 -1.14618945 -2.70855481 0.43761353 6 -4.01360656 -2.64978484 0.52708610 6 -5.38605887 -5.08619788 0.05970564 6 -8.21660363 -5.04302459 0.61015974 1 -9.11971339 -6.70176622 -0.21090312 1 -8.51050073 -5.05955201 2.65802157 1 -9.08909745 -3.31722463 -0.11412179 8 -4.40241200 -7.01354754 -0.72038504 1 -4.71162048 -1.83934238 2.30393523 1 -4.59073962 -1.27690469 -0.93395325 1 -0.54528002 -3.71379687 -1.26101403 1 -0.38605567 -3.73895911 2.06368913 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.166757D+01 0.423854D+01 0.141383D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.166757D+01 0.423854D+01 0.141383D+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 0.225900D+03 0.334749D+02 0.372459D+02 aniso 0.518619D+02 0.768514D+01 0.855087D+01 xx 0.246960D+03 0.365957D+02 0.407182D+02 yx -0.253576D+01 -0.375761D+00 -0.418091D+00 yy 0.215632D+03 0.319534D+02 0.355529D+02 zx -0.218886D+02 -0.324355D+01 -0.360894D+01 zy 0.884910D+01 0.131130D+01 0.145902D+01 zz 0.215108D+03 0.318757D+02 0.354665D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C17H17O2(1-)\ESSELMAN\3 1-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C17H17O2(-1)\\-1,1\C,-0.0988379649,-0.0854047103,-0 .0454355836\O,-0.2373285947,-0.2028762639,1.279876341\C,1.4104510059,- 0.0546040467,-0.4708629248\C,1.8991572742,0.4300850796,-1.6881161437\C ,3.2641869871,0.4337280964,-1.9715626725\C,4.1751234302,-0.0557475224, 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THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 9 hours 27 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 35 minutes 36.3 seconds. File lengths (MBytes): RWF= 1141 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 15:36:36 2026.