Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT m in ENDO AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq ram1 scrf=check guess=tcheck geom=connectivity gench k ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00947 -1.16209 -0.03609 H 0.81029 -2.21055 -0.11336 C 0.94119 -0.64709 1.43117 H 0.87066 -1.30546 2.27169 C 1.04034 0.71435 1.56877 H 1.00183 1.21636 2.51292 C 1.2463 1.44088 0.22896 H 1.26352 2.50392 0.34955 C 2.47962 0.83385 -0.52846 H 2.33838 1.14024 -1.54388 H 3.43187 1.17405 -0.17862 C 2.44885 -0.76 -0.40346 H 2.82625 -1.17948 -1.31258 H 3.04243 -1.10212 0.41844 C 0.14523 1.00516 -0.71975 H 0.94724 1.01571 -1.42797 C 0.00219 -0.38487 -0.84178 H 0.71473 -0.43109 -1.63868 C -0.64947 1.64607 -1.84713 C -0.95804 -0.65691 -1.98534 O -0.8959 2.87502 -1.95907 O -1.53248 -1.7521 -2.21801 O -1.1141 0.58846 -2.77574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5565 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.539 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5059 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.372 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.538 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5695 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5173 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.599 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4027 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.521 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5178 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4821 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4832 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5885 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 114.3859 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.0335 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 100.3465 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 107.7116 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 111.2866 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 122.6698 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.8159 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 122.4497 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 123.4673 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 113.0214 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 123.496 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 111.9194 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.0564 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 108.1711 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.2139 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 111.5577 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 99.0578 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 104.0933 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 114.7453 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.4307 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.6763 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9196 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.9677 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 107.2826 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 115.4851 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 104.5928 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 108.5154 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.5969 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 109.367 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 82.3631 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 114.3917 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 136.1878 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 91.6406 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 84.0801 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 107.4465 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 113.3718 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 86.0288 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 137.2011 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 92.2746 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.9191 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 81.5133 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 125.4351 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.1179 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 125.433 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 125.7377 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 108.5157 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 125.7448 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 103.4313 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 9.8349 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -173.0251 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -112.2064 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 64.9336 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 131.3254 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -51.5347 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 168.4192 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 47.3063 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -72.9392 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -70.8191 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 168.068 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 47.8225 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 42.9486 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -78.1643 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) 161.5902 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 176.0807 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -93.155 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -20.1752 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 53.0121 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 143.7764 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -143.2437 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -56.0607 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 34.7036 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 107.6834 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 179.4711 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -1.9085 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -3.3819 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 175.2385 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 176.6369 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -53.8877 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 53.3431 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -4.7431 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 124.7323 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -128.037 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 160.8756 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -79.2587 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 42.2598 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -71.4512 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 48.4145 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.933 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 47.6481 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 167.5139 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -70.9677 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -140.1619 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -51.8285 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 146.7004 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 96.3255 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -175.341 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 23.1879 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -25.4644 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 62.8691 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -98.602 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 19.6667 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 145.0761 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -94.3466 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -94.618 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 30.7914 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 151.3686 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 145.1891 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -89.4015 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 31.1757 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) -1.9872 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -88.6427 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -170.457 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 80.3703 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -6.2852 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -88.0994 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 164.6799 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 78.0244 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -3.7899 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -27.3308 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 153.9782 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -99.8088 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 81.5002 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 170.3296 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -8.3614 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 30.8456 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -149.6211 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -164.8221 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 14.7112 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 105.526 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -74.9407 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 16.7861 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -161.905 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -19.0056 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 160.5277 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009472 -1.162093 -0.036092 2 1 0 0.810287 -2.210547 -0.113357 3 6 0 0.941193 -0.647090 1.431172 4 1 0 0.870660 -1.305460 2.271693 5 6 0 1.040337 0.714352 1.568773 6 1 0 1.001826 1.216355 2.512918 7 6 0 1.246304 1.440879 0.228963 8 1 0 1.263519 2.503924 0.349547 9 6 0 2.479624 0.833854 -0.528457 10 1 0 2.338383 1.140240 -1.543878 11 1 0 3.431873 1.174054 -0.178621 12 6 0 2.448850 -0.760001 -0.403456 13 1 0 2.826255 -1.179483 -1.312578 14 1 0 3.042430 -1.102125 0.418441 15 6 0 0.145235 1.005157 -0.719748 16 1 0 0.947236 1.015714 -1.427972 17 6 0 0.002192 -0.384870 -0.841778 18 1 0 0.714730 -0.431089 -1.638680 19 6 0 -0.649474 1.646071 -1.847129 20 6 0 -0.958039 -0.656910 -1.985344 21 8 0 -0.895904 2.875019 -1.959066 22 8 0 -1.532484 -1.752104 -2.218008 23 8 0 -1.114104 0.588459 -2.775738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.556520 2.201614 0.000000 4 H 2.316396 2.551723 1.070000 0.000000 5 C 2.469330 3.381940 1.371965 2.145350 0.000000 6 H 3.486334 4.321767 2.155523 2.536720 1.070000 7 C 2.627129 3.693265 2.428583 3.443288 1.537971 8 H 3.694988 4.758774 3.347042 4.284902 2.176899 9 C 2.527365 3.496765 2.898295 3.873792 2.546410 10 H 3.056168 3.950853 3.741338 4.763846 3.399250 11 H 3.368371 4.281646 3.480156 4.325718 2.997358 12 C 1.538975 2.207517 2.377319 3.153511 2.836779 13 H 2.220455 2.562293 3.371211 4.084998 3.883078 14 H 2.084014 2.548307 2.376527 2.862249 2.937895 15 C 2.431309 3.339274 2.826645 3.848884 2.474490 16 H 2.585353 3.486506 3.307516 4.368207 3.013299 17 C 1.505928 2.125255 2.473214 3.360866 2.845486 18 H 1.785926 2.345680 3.085764 4.009970 3.421376 19 C 3.730649 4.473295 4.305354 5.290278 3.923258 20 C 2.815297 3.007508 3.908934 4.678368 4.301816 21 O 4.860716 5.672804 5.222441 6.204552 4.567621 22 O 3.401531 3.182500 4.544959 5.111947 5.200243 23 O 3.883255 4.315784 4.842409 5.744804 4.851004 6 7 8 9 10 6 H 0.000000 7 C 2.307950 0.000000 8 H 2.531104 1.070000 0.000000 9 C 3.402963 1.569473 2.244757 0.000000 10 H 4.271975 2.103802 2.569051 1.070000 0.000000 11 H 3.626472 2.239204 2.597936 1.070000 1.749512 12 C 3.808557 2.586493 3.553200 1.599045 2.218937 13 H 4.868572 3.426206 4.332699 2.188269 2.381729 14 H 3.731789 3.119109 4.021549 2.227415 3.061793 15 C 3.350892 1.517319 2.154125 2.348469 2.346771 16 H 3.946372 1.736560 2.339739 1.786172 1.401510 17 C 3.849309 2.455130 3.369768 2.778692 2.876924 18 H 4.475742 2.697207 3.587272 2.438755 2.261484 19 C 4.682036 2.818907 3.036584 3.491396 3.045507 20 C 5.252100 3.763376 4.514190 4.020252 3.780349 21 O 5.133340 3.381313 3.182847 4.196091 3.693569 22 O 6.133200 4.889220 5.702960 5.063474 4.878905 23 O 5.730733 3.914891 4.369154 4.245629 3.706967 11 12 13 14 15 11 H 0.000000 12 C 2.181159 0.000000 13 H 2.681747 1.070000 0.000000 14 H 2.385192 1.070000 1.746179 0.000000 15 C 3.335166 2.919326 3.508841 3.758969 0.000000 16 H 2.785565 2.541189 2.891871 3.504899 1.070000 17 C 3.825276 2.513759 2.971261 3.368331 1.402686 18 H 3.477229 2.154329 2.263840 3.178085 1.797655 19 C 4.434423 4.180070 4.511118 5.129868 1.520961 20 C 5.088026 3.757645 3.878992 4.688300 2.362502 21 O 4.979249 5.178868 5.541787 6.081174 2.473108 22 O 6.112802 4.486412 4.488464 5.320073 3.558372 23 O 5.268192 4.487840 4.559922 5.507960 2.446767 16 17 18 19 20 16 H 0.000000 17 C 1.788398 0.000000 18 H 1.480438 1.070000 0.000000 19 C 1.767067 2.357991 2.493812 0.000000 20 C 2.595844 1.517825 1.723174 2.327668 0.000000 21 O 2.671374 3.561150 3.691496 1.258400 3.532573 22 O 3.799209 2.473574 2.670332 3.530560 1.258400 23 O 2.499629 2.435916 2.382649 1.482140 1.483247 21 22 23 21 O 0.000000 22 O 4.677880 0.000000 23 O 2.437811 2.442200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.185085 1.293108 -0.009602 2 1 0 1.141519 2.361750 -0.041345 3 6 0 2.103596 0.699027 -1.116923 4 1 0 2.743451 1.305406 -1.723380 5 6 0 2.076223 -0.669154 -1.215003 6 1 0 2.646778 -1.220817 -1.932662 7 6 0 1.166849 -1.329358 -0.164992 8 1 0 1.113140 -2.390255 -0.293499 9 6 0 1.569907 -0.849741 1.274020 10 1 0 0.709720 -1.067905 1.871834 11 1 0 2.427986 -1.339102 1.685271 12 6 0 1.863521 0.721904 1.248132 13 1 0 1.540466 1.143272 2.177101 14 1 0 2.904657 0.925813 1.109003 15 6 0 -0.204637 -0.686646 -0.255589 16 1 0 -0.152825 -0.761503 0.810531 17 6 0 -0.192545 0.714808 -0.198079 18 1 0 -0.257341 0.714044 0.869957 19 6 0 -1.643639 -1.138668 -0.059955 20 6 0 -1.627826 1.188946 -0.060402 21 8 0 -2.067920 -2.312443 -0.220602 22 8 0 -2.034361 2.365245 -0.246471 23 8 0 -2.472313 0.030190 0.319268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507390 0.7937420 0.5960814 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8748697748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.006356 0.992237 -0.010485 0.123755 Ang= 179.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.153277395659 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.32D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.54D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=9.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=1.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.78D-07 Max=6.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.65D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.64636 -1.45660 -1.42141 -1.36107 -1.24879 Alpha occ. eigenvalues -- -1.22341 -1.17529 -0.97240 -0.93414 -0.87269 Alpha occ. eigenvalues -- -0.82321 -0.80549 -0.70511 -0.68838 -0.67072 Alpha occ. eigenvalues -- -0.64401 -0.63422 -0.61181 -0.57538 -0.57056 Alpha occ. eigenvalues -- -0.55793 -0.54240 -0.52716 -0.52245 -0.51765 Alpha occ. eigenvalues -- -0.49457 -0.49159 -0.46691 -0.45822 -0.45674 Alpha occ. eigenvalues -- -0.43272 -0.42585 -0.38739 -0.38080 Alpha virt. eigenvalues -- -0.00169 0.00297 0.01507 0.02749 0.03805 Alpha virt. eigenvalues -- 0.05277 0.09155 0.09223 0.10205 0.10486 Alpha virt. eigenvalues -- 0.11506 0.11990 0.12080 0.12341 0.12636 Alpha virt. eigenvalues -- 0.13759 0.13841 0.14583 0.15208 0.15373 Alpha virt. eigenvalues -- 0.15743 0.16050 0.16239 0.16377 0.18047 Alpha virt. eigenvalues -- 0.19113 0.20477 0.20913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.023938 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164984 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854784 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162999 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849206 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.014251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870299 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.173008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893571 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903638 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894276 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188054 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.899064 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.138691 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931077 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676123 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.671374 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258454 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256007 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.222664 Mulliken charges: 1 1 C -0.023938 2 H 0.127077 3 C -0.164984 4 H 0.145216 5 C -0.162999 6 H 0.150794 7 C -0.014251 8 H 0.129701 9 C -0.173008 10 H 0.085747 11 H 0.106429 12 C -0.166363 13 H 0.096362 14 H 0.105724 15 C -0.188054 16 H 0.100936 17 C -0.138691 18 H 0.068923 19 C 0.323877 20 C 0.328626 21 O -0.258454 22 O -0.256007 23 O -0.222664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103140 3 C -0.019768 5 C -0.012205 7 C 0.115450 9 C 0.019168 12 C 0.035723 15 C -0.087118 17 C -0.069768 19 C 0.323877 20 C 0.328626 21 O -0.258454 22 O -0.256007 23 O -0.222664 APT charges: 1 1 C -0.023938 2 H 0.127077 3 C -0.164984 4 H 0.145216 5 C -0.162999 6 H 0.150794 7 C -0.014251 8 H 0.129701 9 C -0.173008 10 H 0.085747 11 H 0.106429 12 C -0.166363 13 H 0.096362 14 H 0.105724 15 C -0.188054 16 H 0.100936 17 C -0.138691 18 H 0.068923 19 C 0.323877 20 C 0.328626 21 O -0.258454 22 O -0.256007 23 O -0.222664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103140 3 C -0.019768 5 C -0.012205 7 C 0.115450 9 C 0.019168 12 C 0.035723 15 C -0.087118 17 C -0.069768 19 C 0.323877 20 C 0.328626 21 O -0.258454 22 O -0.256007 23 O -0.222664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3393 Y= -0.0729 Z= 1.8594 Tot= 5.6542 N-N= 4.678748697748D+02 E-N=-8.369531892714D+02 KE=-4.708314785757D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.689 1.097 96.468 -3.344 1.095 44.070 Calling FoFJK, ICntrl= 100147 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 -0.014802056 0.008118276 0.084548271 2 1 -0.001448791 -0.033254831 -0.000073219 3 6 -0.003361105 0.039980594 -0.024846936 4 1 -0.003898020 -0.014420062 0.007289459 5 6 0.006864686 -0.040976355 -0.046975947 6 1 0.000068422 0.012069639 0.009584309 7 6 -0.013027897 -0.025073329 0.065825552 8 1 0.006631436 0.030769480 0.003494782 9 6 0.001700135 -0.046518847 0.054617464 10 1 0.023549569 0.008690644 -0.041578097 11 1 0.024280979 0.012705372 0.014901700 12 6 -0.028093446 0.056282227 -0.003693365 13 1 0.006738307 -0.013826856 -0.028101989 14 1 0.026870493 -0.006805737 0.024106808 15 6 -0.027653725 0.102512228 -0.005775462 16 1 0.033955696 0.034227078 -0.080403975 17 6 -0.021490244 -0.088936275 -0.027116098 18 1 0.050562660 -0.036039780 -0.079458043 19 6 -0.057474004 0.059089703 0.014551810 20 6 -0.070802799 -0.048183905 0.006451732 21 8 0.010002469 -0.088748736 -0.016809559 22 8 0.033725009 0.084969957 -0.007439581 23 8 0.017102228 -0.006630486 0.076900384 ------------------------------------------------------------------- Cartesian Forces: Max 0.102512228 RMS 0.040442193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116059520 RMS 0.023850479 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00375 0.00665 0.00837 0.00895 0.01035 Eigenvalues --- 0.01260 0.01485 0.02019 0.02106 0.02512 Eigenvalues --- 0.02815 0.03551 0.03713 0.03753 0.04057 Eigenvalues --- 0.04185 0.04405 0.04732 0.05245 0.06016 Eigenvalues --- 0.06451 0.06723 0.06854 0.07069 0.07737 Eigenvalues --- 0.08028 0.08484 0.08979 0.09806 0.09926 Eigenvalues --- 0.10113 0.10285 0.12660 0.14581 0.16029 Eigenvalues --- 0.16334 0.18189 0.20032 0.22730 0.23994 Eigenvalues --- 0.25147 0.27837 0.28499 0.33161 0.33680 Eigenvalues --- 0.35447 0.37176 0.38115 0.39214 0.39961 Eigenvalues --- 0.40326 0.41052 0.41124 0.42114 0.42960 Eigenvalues --- 0.43043 0.44899 0.45373 0.57027 0.61307 Eigenvalues --- 0.70802 0.93221 0.94151 RFO step: Lambda=-1.63618746D-01 EMin= 3.74934907D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04918002 RMS(Int)= 0.00189899 Iteration 2 RMS(Cart)= 0.00181822 RMS(Int)= 0.00044317 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00044316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03286 0.00000 0.03441 0.03441 2.05642 R2 2.94140 -0.02730 0.00000 -0.03817 -0.03825 2.90315 R3 2.90824 0.02364 0.00000 0.01372 0.01346 2.92170 R4 2.84579 0.03193 0.00000 0.01742 0.01743 2.86322 R5 2.02201 0.01486 0.00000 0.01821 0.01821 2.04022 R6 2.59264 -0.02935 0.00000 -0.03076 -0.03074 2.56190 R7 2.02201 0.01412 0.00000 0.01873 0.01873 2.04074 R8 2.90634 -0.02377 0.00000 -0.03378 -0.03369 2.87266 R9 2.02201 0.03107 0.00000 0.03259 0.03259 2.05459 R10 2.96587 0.03104 0.00000 0.00452 0.00440 2.97028 R11 2.86732 0.05333 0.00000 0.03339 0.03378 2.90110 R12 2.02201 0.03884 0.00000 0.03849 0.03849 2.06050 R13 2.02201 0.03052 0.00000 0.03247 0.03247 2.05448 R14 3.02176 -0.00382 0.00000 -0.03469 -0.03520 2.98656 R15 2.02201 0.03167 0.00000 0.03259 0.03259 2.05460 R16 2.02201 0.03560 0.00000 0.03885 0.03885 2.06085 R17 2.02201 0.07901 0.00000 0.08703 0.08703 2.10904 R18 2.65069 0.11606 0.00000 0.09499 0.09553 2.74622 R19 2.87420 -0.01215 0.00000 -0.01694 -0.01693 2.85727 R20 2.02201 0.09441 0.00000 0.09335 0.09335 2.11535 R21 2.86827 -0.00634 0.00000 -0.01080 -0.01082 2.85745 R22 2.37803 -0.08714 0.00000 -0.04809 -0.04809 2.32994 R23 2.80084 -0.04663 0.00000 -0.07186 -0.07197 2.72886 R24 2.37803 -0.08797 0.00000 -0.04856 -0.04856 2.32947 R25 2.80293 -0.04788 0.00000 -0.07455 -0.07445 2.72848 A1 1.96504 0.00367 0.00000 -0.00674 -0.00664 1.95840 A2 1.99641 0.00808 0.00000 0.01168 0.01146 2.00787 A3 1.92045 -0.01204 0.00000 -0.00486 -0.00491 1.91553 A4 1.75138 -0.02118 0.00000 -0.00955 -0.00948 1.74190 A5 1.87992 0.00121 0.00000 0.00155 0.00145 1.88137 A6 1.94232 0.02025 0.00000 0.00733 0.00748 1.94980 A7 2.14099 -0.01186 0.00000 -0.01495 -0.01492 2.12608 A8 2.00392 0.01031 0.00000 0.00058 0.00047 2.00438 A9 2.13715 0.00131 0.00000 0.01402 0.01407 2.15122 A10 2.15491 -0.00541 0.00000 0.00208 0.00205 2.15696 A11 1.97260 0.02320 0.00000 0.02441 0.02447 1.99707 A12 2.15541 -0.01789 0.00000 -0.02650 -0.02653 2.12888 A13 1.95336 0.00798 0.00000 -0.00126 -0.00128 1.95208 A14 1.92085 -0.02448 0.00000 -0.02283 -0.02276 1.89809 A15 1.88794 -0.00689 0.00000 -0.00122 -0.00107 1.88687 A16 2.01086 0.00193 0.00000 0.00501 0.00465 2.01551 A17 1.94705 -0.01084 0.00000 -0.00969 -0.01003 1.93702 A18 1.72888 0.03355 0.00000 0.03277 0.03312 1.76201 A19 1.81677 0.01207 0.00000 0.02124 0.02124 1.83801 A20 2.00268 0.00118 0.00000 -0.00738 -0.00732 1.99536 A21 1.90993 -0.00830 0.00000 -0.00198 -0.00203 1.90790 A22 1.91421 -0.00696 0.00000 -0.01171 -0.01169 1.90252 A23 1.93591 -0.00002 0.00000 -0.00618 -0.00616 1.92975 A24 1.88439 0.00208 0.00000 0.00576 0.00572 1.89011 A25 1.87243 0.01918 0.00000 0.01836 0.01812 1.89056 A26 2.01559 -0.00128 0.00000 -0.00127 -0.00138 2.01422 A27 1.82549 -0.00772 0.00000 -0.00615 -0.00601 1.81948 A28 1.89395 0.00035 0.00000 0.00739 0.00733 1.90128 A29 1.94773 -0.01474 0.00000 -0.01954 -0.01941 1.92833 A30 1.90881 0.00326 0.00000 -0.00031 -0.00034 1.90848 A31 1.43751 0.01961 0.00000 0.04271 0.04286 1.48036 A32 1.99651 -0.02721 0.00000 -0.03520 -0.03523 1.96128 A33 2.37693 0.04547 0.00000 0.06486 0.06432 2.44125 A34 1.59943 0.00462 0.00000 0.01970 0.02081 1.62024 A35 1.46748 -0.00530 0.00000 -0.00899 -0.00998 1.45750 A36 1.87530 -0.01444 0.00000 -0.01670 -0.01745 1.85785 A37 1.97871 -0.01533 0.00000 -0.00653 -0.00654 1.97217 A38 1.50149 0.01426 0.00000 0.02459 0.02403 1.52552 A39 2.39461 0.04280 0.00000 0.04511 0.04420 2.43881 A40 1.61050 0.00649 0.00000 0.01935 0.01995 1.63045 A41 1.88354 -0.02333 0.00000 -0.02641 -0.02700 1.85655 A42 1.42267 0.00147 0.00000 0.01029 0.00966 1.43233 A43 2.18925 0.03305 0.00000 0.06233 0.06213 2.25139 A44 1.90447 -0.00647 0.00000 -0.00547 -0.00505 1.89942 A45 2.18922 -0.02654 0.00000 -0.05682 -0.05705 2.13217 A46 2.19454 0.03177 0.00000 0.06087 0.06059 2.25512 A47 1.89396 -0.00360 0.00000 -0.00146 -0.00095 1.89301 A48 2.19466 -0.02821 0.00000 -0.05950 -0.05978 2.13488 A49 1.80522 0.04674 0.00000 0.04778 0.04805 1.85326 D1 0.17165 -0.00151 0.00000 -0.00375 -0.00372 0.16793 D2 -3.01986 -0.00665 0.00000 -0.01111 -0.01101 -3.03087 D3 -1.95837 0.00000 0.00000 -0.00859 -0.00844 -1.96681 D4 1.13331 -0.00514 0.00000 -0.01594 -0.01573 1.11758 D5 2.29206 -0.01345 0.00000 -0.01302 -0.01303 2.27903 D6 -0.89945 -0.01859 0.00000 -0.02038 -0.02031 -0.91976 D7 2.93947 0.01665 0.00000 0.02454 0.02457 2.96404 D8 0.82565 0.00277 0.00000 0.00221 0.00226 0.82791 D9 -1.27303 0.00487 0.00000 0.00766 0.00768 -1.26535 D10 -1.23603 0.01148 0.00000 0.01602 0.01602 -1.22001 D11 2.93334 -0.00241 0.00000 -0.00632 -0.00630 2.92704 D12 0.83466 -0.00031 0.00000 -0.00086 -0.00088 0.83378 D13 0.74959 0.00965 0.00000 0.01568 0.01559 0.76519 D14 -1.36423 -0.00424 0.00000 -0.00666 -0.00672 -1.37094 D15 2.82028 -0.00213 0.00000 -0.00121 -0.00130 2.81898 D16 3.07319 -0.00471 0.00000 -0.00854 -0.00891 3.06428 D17 -1.62586 0.00949 0.00000 0.02359 0.02337 -1.60250 D18 -0.35212 0.01089 0.00000 0.04941 0.04988 -0.30224 D19 0.92524 -0.00257 0.00000 0.00176 0.00134 0.92658 D20 2.50937 0.01164 0.00000 0.03389 0.03362 2.54299 D21 -2.50007 0.01303 0.00000 0.05971 0.06013 -2.43994 D22 -0.97844 0.01206 0.00000 0.00868 0.00817 -0.97027 D23 0.60569 0.02627 0.00000 0.04081 0.04044 0.64613 D24 1.87943 0.02766 0.00000 0.06663 0.06696 1.94639 D25 3.13236 0.00296 0.00000 0.00658 0.00670 3.13906 D26 -0.03331 -0.00183 0.00000 0.00555 0.00575 -0.02756 D27 -0.05902 -0.00259 0.00000 -0.00168 -0.00164 -0.06066 D28 3.05849 -0.00738 0.00000 -0.00271 -0.00258 3.05591 D29 3.08290 0.00420 0.00000 0.00263 0.00252 3.08542 D30 -0.94052 -0.00691 0.00000 -0.01042 -0.01059 -0.95110 D31 0.93101 0.01744 0.00000 0.01653 0.01672 0.94773 D32 -0.08278 -0.00039 0.00000 0.00205 0.00203 -0.08075 D33 2.17699 -0.01150 0.00000 -0.01099 -0.01108 2.16591 D34 -2.23467 0.01285 0.00000 0.01596 0.01623 -2.21844 D35 2.80781 0.00253 0.00000 0.00834 0.00828 2.81609 D36 -1.38332 0.00277 0.00000 0.00416 0.00408 -1.37925 D37 0.73757 0.00002 0.00000 0.00503 0.00491 0.74248 D38 -1.24706 -0.00633 0.00000 -0.00929 -0.00936 -1.25641 D39 0.84499 -0.00610 0.00000 -0.01346 -0.01356 0.83143 D40 2.96589 -0.00884 0.00000 -0.01260 -0.01273 2.95316 D41 0.83162 0.00267 0.00000 0.00197 0.00208 0.83370 D42 2.92367 0.00291 0.00000 -0.00221 -0.00213 2.92154 D43 -1.23862 0.00016 0.00000 -0.00134 -0.00130 -1.23992 D44 -2.44629 -0.01298 0.00000 -0.04343 -0.04256 -2.48884 D45 -0.90458 0.00512 0.00000 0.00313 0.00287 -0.90170 D46 2.56041 -0.00638 0.00000 -0.04850 -0.04918 2.51123 D47 1.68120 -0.01117 0.00000 -0.03465 -0.03373 1.64747 D48 -3.06028 0.00693 0.00000 0.01190 0.01170 -3.04857 D49 0.40470 -0.00456 0.00000 -0.03972 -0.04035 0.36436 D50 -0.44444 -0.02763 0.00000 -0.05474 -0.05355 -0.49799 D51 1.09727 -0.00953 0.00000 -0.00818 -0.00812 1.08916 D52 -1.72093 -0.02103 0.00000 -0.05981 -0.06017 -1.78110 D53 0.34325 -0.00905 0.00000 -0.01835 -0.01847 0.32477 D54 2.53206 0.00172 0.00000 -0.00372 -0.00370 2.52836 D55 -1.64666 -0.00319 0.00000 -0.01141 -0.01139 -1.65805 D56 -1.65140 -0.01882 0.00000 -0.03940 -0.03950 -1.69090 D57 0.53741 -0.00805 0.00000 -0.02477 -0.02473 0.51268 D58 2.64188 -0.01296 0.00000 -0.03246 -0.03242 2.60946 D59 2.53403 -0.01159 0.00000 -0.02499 -0.02511 2.50892 D60 -1.56035 -0.00082 0.00000 -0.01035 -0.01034 -1.57069 D61 0.54412 -0.00573 0.00000 -0.01805 -0.01803 0.52609 D62 -0.03468 0.00340 0.00000 0.00472 0.00517 -0.02951 D63 -1.54711 -0.01471 0.00000 -0.03030 -0.02929 -1.57639 D64 -2.97504 -0.01849 0.00000 -0.04750 -0.04525 -3.02028 D65 1.40273 0.02790 0.00000 0.06171 0.06107 1.46380 D66 -0.10970 0.00979 0.00000 0.02668 0.02661 -0.08309 D67 -1.53763 0.00602 0.00000 0.00948 0.01065 -1.52697 D68 2.87421 0.02383 0.00000 0.05850 0.05678 2.93099 D69 1.36178 0.00572 0.00000 0.02347 0.02233 1.38411 D70 -0.06615 0.00195 0.00000 0.00627 0.00637 -0.05978 D71 -0.47701 0.01028 0.00000 0.04152 0.04233 -0.43468 D72 2.68743 0.00887 0.00000 0.04054 0.04161 2.72903 D73 -1.74199 0.00655 0.00000 0.01556 0.01618 -1.72582 D74 1.42245 0.00514 0.00000 0.01458 0.01546 1.43790 D75 2.97281 0.00184 0.00000 -0.00411 -0.00452 2.96829 D76 -0.14593 0.00044 0.00000 -0.00509 -0.00524 -0.15117 D77 0.53836 -0.01498 0.00000 -0.05013 -0.05038 0.48798 D78 -2.61138 -0.01889 0.00000 -0.06195 -0.06242 -2.67380 D79 -2.87669 0.00028 0.00000 0.00721 0.00742 -2.86927 D80 0.25676 -0.00363 0.00000 -0.00460 -0.00462 0.25214 D81 1.84178 -0.01061 0.00000 -0.02066 -0.02045 1.82132 D82 -1.30796 -0.01452 0.00000 -0.03247 -0.03249 -1.34045 D83 0.29297 0.00787 0.00000 0.01320 0.01392 0.30689 D84 -2.82577 0.00550 0.00000 0.01028 0.01139 -2.81439 D85 -0.33171 -0.00916 0.00000 -0.01210 -0.01266 -0.34437 D86 2.80174 -0.01272 0.00000 -0.02321 -0.02303 2.77871 Item Value Threshold Converged? Maximum Force 0.116060 0.000450 NO RMS Force 0.023850 0.000300 NO Maximum Displacement 0.237976 0.001800 NO RMS Displacement 0.049301 0.001200 NO Predicted change in Energy=-8.203474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022364 -1.167040 -0.032583 2 1 0 0.821247 -2.234562 -0.096986 3 6 0 0.937420 -0.646163 1.410202 4 1 0 0.854234 -1.315695 2.253067 5 6 0 1.045281 0.699247 1.537304 6 1 0 1.002598 1.215071 2.485100 7 6 0 1.268388 1.438422 0.227844 8 1 0 1.292623 2.515984 0.370575 9 6 0 2.522861 0.823320 -0.492235 10 1 0 2.438252 1.134434 -1.533845 11 1 0 3.477168 1.163204 -0.097589 12 6 0 2.471269 -0.752076 -0.377405 13 1 0 2.876396 -1.185688 -1.288425 14 1 0 3.058253 -1.091923 0.476568 15 6 0 0.148895 1.037541 -0.743165 16 1 0 0.947534 1.078906 -1.521653 17 6 0 0.008571 -0.404118 -0.860746 18 1 0 0.730103 -0.472035 -1.713875 19 6 0 -0.706672 1.641295 -1.833867 20 6 0 -0.995880 -0.645949 -1.964849 21 8 0 -1.021835 2.820267 -2.009546 22 8 0 -1.617062 -1.674061 -2.241757 23 8 0 -1.171609 0.583930 -2.700529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088209 0.000000 3 C 1.536280 2.192743 0.000000 4 H 2.296642 2.523520 1.079637 0.000000 5 C 2.438871 3.365758 1.355697 2.146814 0.000000 6 H 3.466059 4.312774 2.150312 2.545708 1.079914 7 C 2.629977 3.714331 2.419298 3.443576 1.520145 8 H 3.714867 4.796717 3.347561 4.291588 2.173239 9 C 2.534621 3.521698 2.879630 3.859584 2.513496 10 H 3.091166 4.003674 3.753723 4.780476 3.400252 11 H 3.385310 4.312624 3.463750 4.307007 2.966851 12 C 1.546100 2.235838 2.357848 3.138766 2.793902 13 H 2.239402 2.596786 3.366497 4.080222 3.858847 14 H 2.099934 2.576583 2.359726 2.839670 2.895774 15 C 2.475490 3.402391 2.844929 3.874614 2.473558 16 H 2.695775 3.608974 3.401725 4.471167 3.083977 17 C 1.515150 2.143431 2.465472 3.352902 2.835988 18 H 1.842604 2.393562 3.135786 4.057561 3.470072 19 C 3.757783 4.513708 4.296450 5.280460 3.914280 20 C 2.842269 3.051976 3.889552 4.654278 4.270944 21 O 4.897525 5.710179 5.248761 6.228620 4.620806 22 O 3.479094 3.295385 4.573703 5.141905 5.196342 23 O 3.872641 4.323634 4.781133 5.678973 4.784049 6 7 8 9 10 6 H 0.000000 7 C 2.283799 0.000000 8 H 2.499541 1.087244 0.000000 9 C 3.365887 1.571803 2.263413 0.000000 10 H 4.268434 2.136478 2.616862 1.090368 0.000000 11 H 3.577216 2.249525 2.611787 1.087184 1.772852 12 C 3.771021 2.571289 3.553716 1.580418 2.212999 13 H 4.849150 3.430847 4.354652 2.189753 2.373850 14 H 3.685396 3.109361 4.018169 2.212099 3.063140 15 C 3.343953 1.535196 2.175850 2.396783 2.423989 16 H 4.009444 1.814645 2.401001 1.899126 1.491802 17 C 3.847668 2.483369 3.419347 2.822066 2.953566 18 H 4.533428 2.776664 3.686410 2.526723 2.351792 19 C 4.664413 2.862284 3.101907 3.591509 3.199604 20 C 5.221049 3.778810 4.548546 4.087650 3.892145 21 O 5.184287 3.487196 3.333809 4.342223 3.878213 22 O 6.128041 4.910428 5.731232 5.141664 4.983408 23 O 5.658291 3.906291 4.385995 4.310798 3.833445 11 12 13 14 15 11 H 0.000000 12 C 2.181382 0.000000 13 H 2.701168 1.087246 0.000000 14 H 2.364476 1.090557 1.776813 0.000000 15 C 3.392634 2.954646 3.560803 3.806144 0.000000 16 H 2.904155 2.642644 2.983838 3.627743 1.116055 17 C 3.882019 2.533688 3.003028 3.400301 1.453237 18 H 3.582283 2.212744 2.301495 3.256161 1.886505 19 C 4.554970 4.236604 4.596489 5.194541 1.512000 20 C 5.173766 3.814756 3.967793 4.753462 2.374270 21 O 5.161635 5.256168 5.635947 6.175202 2.480412 22 O 6.212786 4.586973 4.619363 5.439370 3.566114 23 O 5.359289 4.522431 4.638095 5.549249 2.404322 16 17 18 19 20 16 H 0.000000 17 C 1.875582 0.000000 18 H 1.577860 1.119397 0.000000 19 C 1.774868 2.375342 2.558297 0.000000 20 C 2.635982 1.512100 1.752784 2.309173 0.000000 21 O 2.673723 3.574653 3.741118 1.232951 3.466601 22 O 3.830735 2.482465 2.689370 3.462191 1.232705 23 O 2.474978 2.398721 2.388526 1.444053 1.443852 21 22 23 21 O 0.000000 22 O 4.539516 0.000000 23 O 2.345441 2.346790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.210815 1.294024 -0.017764 2 1 0 1.177106 2.381132 -0.053263 3 6 0 2.067611 0.702450 -1.147408 4 1 0 2.684465 1.323878 -1.779021 5 6 0 2.038075 -0.650018 -1.236137 6 1 0 2.585258 -1.212073 -1.978363 7 6 0 1.189872 -1.331203 -0.174355 8 1 0 1.150141 -2.408208 -0.317819 9 6 0 1.675848 -0.855262 1.242639 10 1 0 0.854520 -1.086711 1.921427 11 1 0 2.577368 -1.349451 1.596205 12 6 0 1.944916 0.701681 1.207246 13 1 0 1.669088 1.129326 2.168050 14 1 0 2.998809 0.902510 1.011563 15 6 0 -0.216780 -0.718068 -0.221501 16 1 0 -0.189836 -0.823210 0.889264 17 6 0 -0.189939 0.733485 -0.156924 18 1 0 -0.253460 0.751756 0.960519 19 6 0 -1.662584 -1.127389 -0.053415 20 6 0 -1.629161 1.181483 -0.036993 21 8 0 -2.177393 -2.237340 -0.205564 22 8 0 -2.113589 2.301726 -0.210047 23 8 0 -2.437206 0.036107 0.309248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860418 0.7736155 0.5906082 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3480222279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.002261 -0.009756 0.000938 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.711855660168E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0015 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 -0.019902575 0.004460722 0.062817807 2 1 0.002160649 -0.019558751 -0.000863174 3 6 -0.006494079 0.018551415 -0.012349755 4 1 -0.003643204 -0.009273500 0.003604924 5 6 0.004658402 -0.018740313 -0.025361031 6 1 0.000049172 0.008200281 0.005422424 7 6 -0.019117801 -0.016727850 0.041470477 8 1 0.006667839 0.017680450 0.001064479 9 6 -0.007122694 -0.033008741 0.036008660 10 1 0.019646575 0.004290509 -0.023399331 11 1 0.012245788 0.008885212 0.011076612 12 6 -0.019864138 0.040262118 -0.005044077 13 1 0.002262730 -0.009062510 -0.016200823 14 1 0.018132609 -0.004287804 0.012340729 15 6 0.014865876 0.047622744 -0.021154862 16 1 0.014643506 0.027808631 -0.051201369 17 6 0.017541023 -0.041440825 -0.041571648 18 1 0.028119464 -0.026598801 -0.046572083 19 6 -0.044880718 0.026267431 0.026070496 20 6 -0.048411251 -0.021022596 0.022336461 21 8 0.005799687 -0.038936858 -0.012762494 22 8 0.015908820 0.037388788 -0.009127364 23 8 0.006734318 -0.002759751 0.043394941 ------------------------------------------------------------------- Cartesian Forces: Max 0.062817807 RMS 0.024638111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067297797 RMS 0.013849310 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-02 DEPred=-8.20D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1622D+00 Trust test= 1.00D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.505 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.68327. Iteration 1 RMS(Cart)= 0.08015538 RMS(Int)= 0.00557261 Iteration 2 RMS(Cart)= 0.00501677 RMS(Int)= 0.00201493 Iteration 3 RMS(Cart)= 0.00002839 RMS(Int)= 0.00201476 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00201476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.01884 0.05792 0.00000 0.05792 2.11434 R2 2.90315 -0.01565 -0.06438 0.00000 -0.06471 2.83844 R3 2.92170 0.01219 0.02266 0.00000 0.02159 2.94330 R4 2.86322 0.01596 0.02933 0.00000 0.02928 2.89249 R5 2.04022 0.00885 0.03066 0.00000 0.03066 2.07087 R6 2.56190 -0.01472 -0.05175 0.00000 -0.05142 2.51048 R7 2.04074 0.00867 0.03154 0.00000 0.03154 2.07228 R8 2.87266 -0.01370 -0.05670 0.00000 -0.05611 2.81655 R9 2.05459 0.01781 0.05485 0.00000 0.05485 2.10945 R10 2.97028 0.01411 0.00741 0.00000 0.00683 2.97710 R11 2.90110 0.02756 0.05687 0.00000 0.05833 2.95943 R12 2.06050 0.02205 0.06479 0.00000 0.06479 2.12528 R13 2.05448 0.01755 0.05466 0.00000 0.05466 2.10914 R14 2.98656 -0.00590 -0.05925 0.00000 -0.06148 2.92508 R15 2.05460 0.01803 0.05486 0.00000 0.05486 2.10946 R16 2.06085 0.02076 0.06539 0.00000 0.06539 2.12625 R17 2.10904 0.04722 0.14650 0.00000 0.14650 2.25553 R18 2.74622 0.06730 0.16080 0.00000 0.16261 2.90883 R19 2.85727 -0.00662 -0.02850 0.00000 -0.02852 2.82874 R20 2.11535 0.05523 0.15713 0.00000 0.15713 2.27248 R21 2.85745 -0.00354 -0.01821 0.00000 -0.01840 2.83906 R22 2.32994 -0.03690 -0.08095 0.00000 -0.08095 2.24899 R23 2.72886 -0.02507 -0.12115 0.00000 -0.12145 2.60742 R24 2.32947 -0.03715 -0.08173 0.00000 -0.08173 2.24774 R25 2.72848 -0.02570 -0.12531 0.00000 -0.12464 2.60384 A1 1.95840 0.00073 -0.01118 0.00000 -0.01069 1.94770 A2 2.00787 0.00498 0.01929 0.00000 0.01827 2.02614 A3 1.91553 -0.00593 -0.00827 0.00000 -0.00841 1.90712 A4 1.74190 -0.01018 -0.01595 0.00000 -0.01561 1.72629 A5 1.88137 0.00051 0.00244 0.00000 0.00198 1.88335 A6 1.94980 0.00973 0.01259 0.00000 0.01307 1.96287 A7 2.12608 -0.00718 -0.02511 0.00000 -0.02491 2.10117 A8 2.00438 0.00439 0.00078 0.00000 0.00020 2.00458 A9 2.15122 0.00260 0.02368 0.00000 0.02394 2.17516 A10 2.15696 -0.00200 0.00345 0.00000 0.00328 2.16024 A11 1.99707 0.01334 0.04119 0.00000 0.04152 2.03859 A12 2.12888 -0.01139 -0.04466 0.00000 -0.04481 2.08407 A13 1.95208 0.00309 -0.00216 0.00000 -0.00222 1.94986 A14 1.89809 -0.01340 -0.03831 0.00000 -0.03794 1.86015 A15 1.88687 -0.00313 -0.00180 0.00000 -0.00151 1.88536 A16 2.01551 0.00123 0.00783 0.00000 0.00618 2.02169 A17 1.93702 -0.00619 -0.01689 0.00000 -0.01825 1.91877 A18 1.76201 0.01922 0.05575 0.00000 0.05735 1.81936 A19 1.83801 0.00809 0.03576 0.00000 0.03583 1.87385 A20 1.99536 -0.00065 -0.01232 0.00000 -0.01207 1.98329 A21 1.90790 -0.00369 -0.00342 0.00000 -0.00370 1.90420 A22 1.90252 -0.00465 -0.01968 0.00000 -0.01959 1.88294 A23 1.92975 -0.00089 -0.01037 0.00000 -0.01032 1.91943 A24 1.89011 0.00179 0.00962 0.00000 0.00949 1.89960 A25 1.89056 0.01095 0.03050 0.00000 0.02953 1.92009 A26 2.01422 -0.00102 -0.00232 0.00000 -0.00286 2.01136 A27 1.81948 -0.00408 -0.01012 0.00000 -0.00953 1.80994 A28 1.90128 0.00123 0.01234 0.00000 0.01201 1.91329 A29 1.92833 -0.00913 -0.03267 0.00000 -0.03204 1.89629 A30 1.90848 0.00127 -0.00057 0.00000 -0.00067 1.90780 A31 1.48036 0.01456 0.07214 0.00000 0.07207 1.55243 A32 1.96128 -0.01640 -0.05931 0.00000 -0.05896 1.90232 A33 2.44125 0.02779 0.10827 0.00000 0.10545 2.54670 A34 1.62024 0.00559 0.03503 0.00000 0.03948 1.65973 A35 1.45750 -0.00419 -0.01680 0.00000 -0.02122 1.43627 A36 1.85785 -0.00860 -0.02937 0.00000 -0.03274 1.82511 A37 1.97217 -0.00781 -0.01101 0.00000 -0.01118 1.96099 A38 1.52552 0.00929 0.04045 0.00000 0.03774 1.56325 A39 2.43881 0.02382 0.07440 0.00000 0.07043 2.50924 A40 1.63045 0.00610 0.03358 0.00000 0.03624 1.66669 A41 1.85655 -0.01333 -0.04544 0.00000 -0.04781 1.80874 A42 1.43233 0.00166 0.01626 0.00000 0.01347 1.44580 A43 2.25139 0.02247 0.10459 0.00000 0.10369 2.35508 A44 1.89942 -0.00403 -0.00850 0.00000 -0.00662 1.89280 A45 2.13217 -0.01842 -0.09603 0.00000 -0.09705 2.03512 A46 2.25512 0.02164 0.10198 0.00000 0.10081 2.35593 A47 1.89301 -0.00221 -0.00160 0.00000 0.00049 1.89350 A48 2.13488 -0.01949 -0.10063 0.00000 -0.10176 2.03312 A49 1.85326 0.02729 0.08087 0.00000 0.08208 1.93535 D1 0.16793 -0.00114 -0.00627 0.00000 -0.00620 0.16173 D2 -3.03087 -0.00449 -0.01853 0.00000 -0.01818 -3.04904 D3 -1.96681 -0.00130 -0.01421 0.00000 -0.01364 -1.98045 D4 1.11758 -0.00465 -0.02648 0.00000 -0.02562 1.09196 D5 2.27903 -0.00773 -0.02193 0.00000 -0.02185 2.25718 D6 -0.91976 -0.01108 -0.03420 0.00000 -0.03383 -0.95359 D7 2.96404 0.01083 0.04136 0.00000 0.04134 3.00538 D8 0.82791 0.00147 0.00380 0.00000 0.00398 0.83189 D9 -1.26535 0.00330 0.01292 0.00000 0.01294 -1.25241 D10 -1.22001 0.00753 0.02696 0.00000 0.02689 -1.19312 D11 2.92704 -0.00183 -0.01060 0.00000 -0.01048 2.91657 D12 0.83378 0.00000 -0.00148 0.00000 -0.00151 0.83227 D13 0.76519 0.00645 0.02625 0.00000 0.02578 0.79096 D14 -1.37094 -0.00291 -0.01131 0.00000 -0.01159 -1.38253 D15 2.81898 -0.00108 -0.00219 0.00000 -0.00263 2.81635 D16 3.06428 -0.00347 -0.01499 0.00000 -0.01665 3.04763 D17 -1.60250 0.00730 0.03933 0.00000 0.03833 -1.56416 D18 -0.30224 0.01253 0.08397 0.00000 0.08580 -0.21645 D19 0.92658 -0.00107 0.00226 0.00000 0.00022 0.92680 D20 2.54299 0.00969 0.05659 0.00000 0.05520 2.59819 D21 -2.43994 0.01492 0.10122 0.00000 0.10267 -2.33728 D22 -0.97027 0.00602 0.01375 0.00000 0.01137 -0.95891 D23 0.64613 0.01679 0.06808 0.00000 0.06635 0.71249 D24 1.94639 0.02202 0.11271 0.00000 0.11381 2.06020 D25 3.13906 0.00245 0.01128 0.00000 0.01177 -3.13236 D26 -0.02756 0.00014 0.00968 0.00000 0.01060 -0.01696 D27 -0.06066 -0.00132 -0.00275 0.00000 -0.00263 -0.06330 D28 3.05591 -0.00362 -0.00435 0.00000 -0.00380 3.05211 D29 3.08542 0.00225 0.00425 0.00000 0.00370 3.08912 D30 -0.95110 -0.00433 -0.01782 0.00000 -0.01862 -0.96973 D31 0.94773 0.01017 0.02815 0.00000 0.02890 0.97663 D32 -0.08075 0.00012 0.00342 0.00000 0.00329 -0.07746 D33 2.16591 -0.00646 -0.01865 0.00000 -0.01903 2.14688 D34 -2.21844 0.00804 0.02732 0.00000 0.02848 -2.18995 D35 2.81609 0.00220 0.01394 0.00000 0.01355 2.82965 D36 -1.37925 0.00154 0.00686 0.00000 0.00635 -1.37290 D37 0.74248 0.00066 0.00826 0.00000 0.00763 0.75011 D38 -1.25641 -0.00401 -0.01575 0.00000 -0.01603 -1.27245 D39 0.83143 -0.00467 -0.02283 0.00000 -0.02323 0.80820 D40 2.95316 -0.00555 -0.02143 0.00000 -0.02195 2.93121 D41 0.83370 0.00176 0.00350 0.00000 0.00421 0.83791 D42 2.92154 0.00110 -0.00358 0.00000 -0.00299 2.91855 D43 -1.23992 0.00022 -0.00218 0.00000 -0.00171 -1.24162 D44 -2.48884 -0.01121 -0.07164 0.00000 -0.06783 -2.55668 D45 -0.90170 0.00220 0.00484 0.00000 0.00356 -0.89815 D46 2.51123 -0.01047 -0.08278 0.00000 -0.08575 2.42548 D47 1.64747 -0.00901 -0.05677 0.00000 -0.05269 1.59478 D48 -3.04857 0.00440 0.01970 0.00000 0.01870 -3.02987 D49 0.36436 -0.00827 -0.06792 0.00000 -0.07061 0.29375 D50 -0.49799 -0.01868 -0.09014 0.00000 -0.08492 -0.58291 D51 1.08916 -0.00526 -0.01366 0.00000 -0.01353 1.07562 D52 -1.78110 -0.01794 -0.10128 0.00000 -0.10284 -1.88394 D53 0.32477 -0.00672 -0.03110 0.00000 -0.03157 0.29320 D54 2.52836 0.00014 -0.00623 0.00000 -0.00615 2.52221 D55 -1.65805 -0.00312 -0.01917 0.00000 -0.01908 -1.67713 D56 -1.69090 -0.01385 -0.06649 0.00000 -0.06686 -1.75776 D57 0.51268 -0.00699 -0.04162 0.00000 -0.04144 0.47125 D58 2.60946 -0.01025 -0.05457 0.00000 -0.05437 2.55509 D59 2.50892 -0.00875 -0.04227 0.00000 -0.04275 2.46617 D60 -1.57069 -0.00189 -0.01740 0.00000 -0.01732 -1.58801 D61 0.52609 -0.00515 -0.03034 0.00000 -0.03025 0.49584 D62 -0.02951 0.00247 0.00871 0.00000 0.01098 -0.01853 D63 -1.57639 -0.00983 -0.04930 0.00000 -0.04430 -1.62069 D64 -3.02028 -0.01303 -0.07616 0.00000 -0.06546 -3.08574 D65 1.46380 0.02022 0.10280 0.00000 0.09967 1.56346 D66 -0.08309 0.00792 0.04480 0.00000 0.04438 -0.03871 D67 -1.52697 0.00472 0.01793 0.00000 0.02322 -1.50376 D68 2.93099 0.01731 0.09558 0.00000 0.08706 3.01805 D69 1.38411 0.00501 0.03758 0.00000 0.03177 1.41588 D70 -0.05978 0.00182 0.01071 0.00000 0.01061 -0.04917 D71 -0.43468 0.01110 0.07125 0.00000 0.07425 -0.36044 D72 2.72903 0.01038 0.07004 0.00000 0.07482 2.80386 D73 -1.72582 0.00560 0.02723 0.00000 0.02983 -1.69599 D74 1.43790 0.00488 0.02602 0.00000 0.03041 1.46831 D75 2.96829 0.00004 -0.00761 0.00000 -0.00935 2.95895 D76 -0.15117 -0.00068 -0.00882 0.00000 -0.00877 -0.15994 D77 0.48798 -0.01427 -0.08480 0.00000 -0.08575 0.40223 D78 -2.67380 -0.01783 -0.10507 0.00000 -0.10690 -2.78070 D79 -2.86927 0.00117 0.01249 0.00000 0.01337 -2.85590 D80 0.25214 -0.00238 -0.00778 0.00000 -0.00778 0.24435 D81 1.82132 -0.00750 -0.03442 0.00000 -0.03371 1.78762 D82 -1.34045 -0.01105 -0.05469 0.00000 -0.05486 -1.39532 D83 0.30689 0.00583 0.02343 0.00000 0.02636 0.33325 D84 -2.81439 0.00457 0.01917 0.00000 0.02402 -2.79037 D85 -0.34437 -0.00603 -0.02131 0.00000 -0.02373 -0.36810 D86 2.77871 -0.00873 -0.03876 0.00000 -0.03788 2.74083 Item Value Threshold Converged? Maximum Force 0.067298 0.000450 NO RMS Force 0.013849 0.000300 NO Maximum Displacement 0.385581 0.001800 NO RMS Displacement 0.081008 0.001200 NO Predicted change in Energy=-5.375400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042266 -1.174029 -0.027601 2 1 0 0.837122 -2.273146 -0.068893 3 6 0 0.932445 -0.643410 1.373293 4 1 0 0.828797 -1.331256 2.220071 5 6 0 1.054834 0.674934 1.482227 6 1 0 1.006966 1.214899 2.435475 7 6 0 1.302977 1.433161 0.223271 8 1 0 1.337918 2.534118 0.404196 9 6 0 2.589170 0.804305 -0.434133 10 1 0 2.603480 1.120827 -1.513230 11 1 0 3.543149 1.143779 0.035314 12 6 0 2.505304 -0.738228 -0.336600 13 1 0 2.955868 -1.196618 -1.249258 14 1 0 3.080419 -1.073179 0.570614 15 6 0 0.151180 1.093469 -0.781975 16 1 0 0.932818 1.196232 -1.678138 17 6 0 0.017195 -0.436014 -0.892141 18 1 0 0.749323 -0.547783 -1.839564 19 6 0 -0.793608 1.629426 -1.811954 20 6 0 -1.050201 -0.623948 -1.932548 21 8 0 -1.225876 2.706159 -2.076825 22 8 0 -1.746502 -1.527645 -2.269140 23 8 0 -1.244645 0.576254 -2.580854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118861 0.000000 3 C 1.502039 2.178309 0.000000 4 H 2.263254 2.475193 1.095859 0.000000 5 C 2.387133 3.338345 1.328486 2.149490 0.000000 6 H 3.431467 4.297344 2.141750 2.561455 1.096601 7 C 2.632175 3.746879 2.402497 3.442973 1.490454 8 H 3.744891 4.856377 3.346676 4.300898 2.167684 9 C 2.544010 3.560025 2.847351 3.834623 2.458325 10 H 3.148150 4.089643 3.773183 4.806220 3.401454 11 H 3.410368 4.359911 3.435115 4.273953 2.916349 12 C 1.557525 2.282646 2.325212 3.114310 2.721952 13 H 2.270425 2.653537 3.358281 4.071707 3.818068 14 H 2.126523 2.623218 2.332978 2.803054 2.826647 15 C 2.550423 3.509003 2.876161 3.918001 2.473534 16 H 2.890396 3.825626 3.563077 4.647048 3.205394 17 C 1.530642 2.173723 2.452119 3.338566 2.819313 18 H 1.939384 2.473836 3.219493 4.135309 3.552840 19 C 3.796538 4.574670 4.276779 5.258808 3.896078 20 C 2.882677 3.123308 3.854848 4.612500 4.216509 21 O 4.939600 5.751629 5.270795 6.243855 4.689815 22 O 3.595381 3.474474 4.607162 5.179164 5.174127 23 O 3.848708 4.331603 4.675744 5.566564 4.669686 6 7 8 9 10 6 H 0.000000 7 C 2.242567 0.000000 8 H 2.444578 1.116271 0.000000 9 C 3.302515 1.575415 2.293617 0.000000 10 H 4.260279 2.191871 2.697325 1.124652 0.000000 11 H 3.492572 2.266593 2.632900 1.116109 1.811489 12 C 3.707306 2.544401 3.552438 1.547887 2.202312 13 H 4.815692 3.437460 4.389767 2.191481 2.358899 14 H 3.607244 3.092198 4.009563 2.185357 3.063256 15 C 3.331531 1.566061 2.211519 2.479598 2.559152 16 H 4.114323 1.951540 2.508019 2.108236 1.680474 17 C 3.844241 2.528081 3.499497 2.891923 3.081943 18 H 4.631348 2.913067 3.857332 2.681122 2.515681 19 C 4.631906 2.928537 3.205182 3.744650 3.447915 20 C 5.166519 3.796933 4.597484 4.186905 4.070559 21 O 5.250742 3.647748 3.571849 4.568377 4.182689 22 O 6.102174 4.927251 5.758323 5.253883 5.148606 23 O 5.535447 3.884300 4.406062 4.399836 4.030440 11 12 13 14 15 11 H 0.000000 12 C 2.181145 0.000000 13 H 2.733584 1.116276 0.000000 14 H 2.327138 1.125161 1.828301 0.000000 15 C 3.489405 3.015853 3.650907 3.886425 0.000000 16 H 3.122899 2.831002 3.162657 3.849585 1.193578 17 C 3.973446 2.567225 3.056444 3.453834 1.539287 18 H 3.765902 2.319189 2.374509 3.393967 2.042052 19 C 4.738746 4.320332 4.728818 5.290443 1.496907 20 C 5.300585 3.898939 4.104074 4.850737 2.390953 21 O 5.444793 5.367857 5.779578 6.311617 2.484691 22 O 6.358256 4.736638 4.823072 5.618710 3.561333 23 O 5.485380 4.563623 4.749793 5.599871 2.334910 16 17 18 19 20 16 H 0.000000 17 C 2.029873 0.000000 18 H 1.761056 1.202544 0.000000 19 C 1.784968 2.401978 2.668639 0.000000 20 C 2.703728 1.502365 1.803533 2.271140 0.000000 21 O 2.664356 3.580776 3.813901 1.190113 3.337857 22 O 3.866206 2.489661 2.715475 3.329282 1.189453 23 O 2.437338 2.338520 2.406008 1.379787 1.377895 21 22 23 21 O 0.000000 22 O 4.270027 0.000000 23 O 2.188811 2.185273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.247864 1.296377 -0.029503 2 1 0 1.228898 2.414175 -0.074409 3 6 0 2.009886 0.709610 -1.183257 4 1 0 2.589662 1.356710 -1.851112 5 6 0 1.980190 -0.616587 -1.255337 6 1 0 2.492554 -1.196479 -2.032346 7 6 0 1.226235 -1.331028 -0.186421 8 1 0 1.210784 -2.433855 -0.358449 9 6 0 1.837151 -0.858909 1.186831 10 1 0 1.092671 -1.113250 1.990511 11 1 0 2.801849 -1.358482 1.442729 12 6 0 2.063615 0.671636 1.141024 13 1 0 1.863920 1.110449 2.147820 14 1 0 3.133827 0.868595 0.854945 15 6 0 -0.236797 -0.772640 -0.169525 16 1 0 -0.262406 -0.936983 1.012406 17 6 0 -0.185771 0.763888 -0.092830 18 1 0 -0.250470 0.821512 1.106590 19 6 0 -1.690354 -1.107857 -0.044890 20 6 0 -1.631555 1.162119 -0.002160 21 8 0 -2.340775 -2.094248 -0.187558 22 8 0 -2.236276 2.174401 -0.158349 23 8 0 -2.375958 0.040841 0.293123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589916 0.7440250 0.5839768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2630591426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.003705 -0.013908 0.000789 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.189217032260E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0004 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 -0.026559039 -0.006265400 0.025549197 2 1 0.007532686 0.000922209 -0.002843192 3 6 -0.014026575 -0.019159249 0.011595466 4 1 -0.002983864 -0.000945333 -0.001828121 5 6 -0.000266747 0.020957030 0.012788377 6 1 -0.000021323 0.001845852 -0.000630317 7 6 -0.025507159 0.002524297 0.004342689 8 1 0.006405467 -0.001777937 -0.003510830 9 6 -0.012972379 -0.007591704 0.007157445 10 1 0.009925178 -0.000919187 0.002322066 11 1 -0.005304213 0.003483232 0.003425648 12 6 -0.006108394 0.010888247 -0.006755963 13 1 -0.005486704 -0.001575077 0.001204480 14 1 0.006224066 -0.001480976 -0.005763453 15 6 0.072053460 -0.016453407 -0.036353454 16 1 -0.003968549 0.013956795 -0.007939480 17 6 0.066469092 0.010989189 -0.059020999 18 1 0.001576548 -0.011222886 -0.002318758 19 6 -0.001980819 -0.021329588 0.064458532 20 6 0.009785120 0.010026305 0.065608702 21 8 -0.019537773 0.066915790 -0.019289318 22 8 -0.036412870 -0.059499713 -0.024724083 23 8 -0.018835211 0.005711509 -0.027474632 ------------------------------------------------------------------- Cartesian Forces: Max 0.072053460 RMS 0.024208196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073517818 RMS 0.010498549 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00668 0.00837 0.00894 0.01038 Eigenvalues --- 0.01254 0.01485 0.02000 0.02102 0.02507 Eigenvalues --- 0.02812 0.03544 0.03666 0.03711 0.04049 Eigenvalues --- 0.04184 0.04377 0.04722 0.05234 0.06005 Eigenvalues --- 0.06442 0.06694 0.06830 0.07065 0.07673 Eigenvalues --- 0.08015 0.08480 0.08946 0.09759 0.09919 Eigenvalues --- 0.10090 0.10201 0.12528 0.14613 0.16057 Eigenvalues --- 0.16286 0.18069 0.19837 0.23389 0.24924 Eigenvalues --- 0.25724 0.28090 0.28836 0.33209 0.33270 Eigenvalues --- 0.34151 0.35966 0.38096 0.39209 0.39965 Eigenvalues --- 0.40324 0.41009 0.41110 0.41956 0.42578 Eigenvalues --- 0.43029 0.44852 0.45294 0.51739 0.59765 Eigenvalues --- 0.67584 0.93222 1.08018 RFO step: Lambda=-5.69806668D-02 EMin= 3.77991788D-03 Quartic linear search produced a step of -0.03163. Iteration 1 RMS(Cart)= 0.05543764 RMS(Int)= 0.00579051 Iteration 2 RMS(Cart)= 0.00542489 RMS(Int)= 0.00282508 Iteration 3 RMS(Cart)= 0.00013296 RMS(Int)= 0.00282438 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00282438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11434 -0.00218 -0.00183 -0.00153 -0.00336 2.11098 R2 2.83844 0.00849 0.00205 0.01443 0.01407 2.85251 R3 2.94330 -0.00150 -0.00068 -0.01268 -0.01185 2.93145 R4 2.89249 -0.00746 -0.00093 -0.02641 -0.02597 2.86653 R5 2.07087 -0.00054 -0.00097 -0.00222 -0.00319 2.06768 R6 2.51048 0.01543 0.00163 0.01525 0.01629 2.52677 R7 2.07228 0.00036 -0.00100 0.00032 -0.00067 2.07160 R8 2.81655 0.00697 0.00177 0.02170 0.02530 2.84185 R9 2.10945 -0.00212 -0.00173 0.00074 -0.00099 2.10845 R10 2.97710 -0.00759 -0.00022 -0.03611 -0.03927 2.93783 R11 2.95943 -0.01133 -0.00184 -0.03275 -0.03457 2.92486 R12 2.12528 -0.00236 -0.00205 -0.00210 -0.00415 2.12114 R13 2.10914 -0.00203 -0.00173 0.00263 0.00090 2.11004 R14 2.92508 0.00017 0.00194 -0.02114 -0.02020 2.90489 R15 2.10946 -0.00255 -0.00174 -0.00073 -0.00247 2.10699 R16 2.12625 -0.00102 -0.00207 0.00269 0.00062 2.12687 R17 2.25553 0.00456 -0.00463 0.02021 0.01557 2.27111 R18 2.90883 0.01507 -0.00514 0.00727 0.00695 2.91578 R19 2.82874 0.00684 0.00090 -0.00872 -0.00787 2.82088 R20 2.27248 0.00383 -0.00497 0.00387 -0.00110 2.27138 R21 2.83906 0.00432 0.00058 -0.03048 -0.02883 2.81023 R22 2.24899 0.07193 0.00256 0.05633 0.05889 2.30788 R23 2.60742 0.03708 0.00384 0.07675 0.07651 2.68393 R24 2.24774 0.07352 0.00259 0.05741 0.06000 2.30774 R25 2.60384 0.03827 0.00394 0.08906 0.09311 2.69695 A1 1.94770 -0.00344 0.00034 -0.01495 -0.01431 1.93339 A2 2.02614 0.00178 -0.00058 0.00371 0.00256 2.02870 A3 1.90712 0.00228 0.00027 0.02243 0.02203 1.92915 A4 1.72629 0.00529 0.00049 0.03439 0.03430 1.76059 A5 1.88335 0.00045 -0.00006 -0.00860 -0.00552 1.87784 A6 1.96287 -0.00644 -0.00041 -0.03872 -0.04008 1.92279 A7 2.10117 -0.00002 0.00079 -0.00473 -0.00277 2.09839 A8 2.00458 -0.00384 -0.00001 -0.01560 -0.01782 1.98676 A9 2.17516 0.00374 -0.00076 0.02016 0.02036 2.19552 A10 2.16024 0.00265 -0.00010 0.01268 0.01167 2.17190 A11 2.03859 -0.00145 -0.00131 0.00179 0.00226 2.04085 A12 2.08407 -0.00120 0.00142 -0.01420 -0.01372 2.07035 A13 1.94986 -0.00429 0.00007 -0.02603 -0.02607 1.92379 A14 1.86015 0.00306 0.00120 0.00399 0.00537 1.86552 A15 1.88536 0.00155 0.00005 0.00391 0.00118 1.88654 A16 2.02169 0.00133 -0.00020 0.00435 0.00362 2.02532 A17 1.91877 0.00113 0.00058 0.00996 0.00969 1.92846 A18 1.81936 -0.00255 -0.00181 0.00596 0.00799 1.82735 A19 1.87385 0.00166 -0.00113 0.02800 0.02775 1.90159 A20 1.98329 -0.00376 0.00038 -0.03113 -0.03008 1.95320 A21 1.90420 0.00342 0.00012 0.01566 0.01327 1.91747 A22 1.88294 -0.00107 0.00062 -0.01271 -0.01230 1.87063 A23 1.91943 -0.00182 0.00033 -0.01558 -0.01445 1.90498 A24 1.89960 0.00145 -0.00030 0.01505 0.01527 1.91487 A25 1.92009 0.00128 -0.00093 0.00112 0.00237 1.92246 A26 2.01136 -0.00166 0.00009 -0.01619 -0.01692 1.99444 A27 1.80994 0.00067 0.00030 0.01376 0.01362 1.82357 A28 1.91329 0.00290 -0.00038 0.02349 0.02180 1.93509 A29 1.89629 -0.00210 0.00101 -0.00824 -0.00705 1.88923 A30 1.90780 -0.00139 0.00002 -0.01526 -0.01487 1.89294 A31 1.55243 0.00413 -0.00228 0.07371 0.07090 1.62333 A32 1.90232 -0.00053 0.00186 -0.02548 -0.02368 1.87864 A33 2.54670 -0.00429 -0.00334 0.04210 0.02829 2.57499 A34 1.65973 0.00433 -0.00125 0.06290 0.06024 1.71997 A35 1.43627 -0.00089 0.00067 0.00695 0.00574 1.44201 A36 1.82511 0.00600 0.00104 0.00370 0.00438 1.82948 A37 1.96099 0.00062 0.00035 0.02964 0.02725 1.98825 A38 1.56325 0.00160 -0.00119 0.05069 0.05212 1.61538 A39 2.50924 -0.00880 -0.00223 -0.05229 -0.06357 2.44567 A40 1.66669 0.00453 -0.00115 0.04046 0.03913 1.70582 A41 1.80874 0.00913 0.00151 0.03867 0.03707 1.84581 A42 1.44580 0.00237 -0.00043 0.04862 0.05143 1.49723 A43 2.35508 0.00118 -0.00328 0.00772 0.00348 2.35856 A44 1.89280 -0.00629 0.00021 -0.00949 -0.00741 1.88539 A45 2.03512 0.00512 0.00307 0.00188 0.00394 2.03905 A46 2.35593 0.00133 -0.00319 0.01801 0.01411 2.37004 A47 1.89350 -0.00753 -0.00002 -0.02519 -0.02371 1.86979 A48 2.03312 0.00616 0.00322 0.00693 0.00956 2.04267 A49 1.93535 -0.00183 -0.00260 -0.01560 -0.01894 1.91640 D1 0.16173 -0.00081 0.00020 -0.01624 -0.01757 0.14416 D2 -3.04904 -0.00255 0.00057 -0.01803 -0.02007 -3.06911 D3 -1.98045 -0.00439 0.00043 -0.03362 -0.03375 -2.01420 D4 1.09196 -0.00613 0.00081 -0.03540 -0.03625 1.05571 D5 2.25718 0.00023 0.00069 -0.00314 -0.00261 2.25458 D6 -0.95359 -0.00151 0.00107 -0.00492 -0.00511 -0.95870 D7 3.00538 0.00261 -0.00131 0.01884 0.01570 3.02108 D8 0.83189 -0.00106 -0.00013 -0.00127 -0.00252 0.82937 D9 -1.25241 0.00111 -0.00041 0.01704 0.01582 -1.23659 D10 -1.19312 0.00274 -0.00085 0.02493 0.02235 -1.17077 D11 2.91657 -0.00094 0.00033 0.00482 0.00413 2.92070 D12 0.83227 0.00123 0.00005 0.02313 0.02247 0.85474 D13 0.79096 0.00374 -0.00082 0.01939 0.01886 0.80982 D14 -1.38253 0.00006 0.00037 -0.00073 0.00064 -1.38189 D15 2.81635 0.00223 0.00008 0.01758 0.01898 2.83533 D16 3.04763 -0.00087 0.00053 -0.01692 -0.01764 3.02999 D17 -1.56416 0.00472 -0.00121 0.04878 0.04974 -1.51442 D18 -0.21645 0.01383 -0.00271 0.22009 0.21143 -0.00502 D19 0.92680 0.00167 -0.00001 -0.00685 -0.00989 0.91691 D20 2.59819 0.00726 -0.00175 0.05884 0.05749 2.65569 D21 -2.33728 0.01637 -0.00325 0.23016 0.21918 -2.11809 D22 -0.95891 -0.00177 -0.00036 -0.02446 -0.02841 -0.98732 D23 0.71249 0.00382 -0.00210 0.04123 0.03897 0.75146 D24 2.06020 0.01293 -0.00360 0.21255 0.20066 2.26086 D25 -3.13236 0.00213 -0.00037 0.01327 0.01289 -3.11947 D26 -0.01696 0.00222 -0.00034 0.02527 0.02517 0.00822 D27 -0.06330 0.00012 0.00008 0.01018 0.00906 -0.05424 D28 3.05211 0.00020 0.00012 0.02219 0.02134 3.07344 D29 3.08912 0.00040 -0.00012 0.00280 0.00144 3.09056 D30 -0.96973 0.00142 0.00059 -0.00645 -0.00759 -0.97732 D31 0.97663 0.00063 -0.00091 0.00398 0.00464 0.98127 D32 -0.07746 0.00055 -0.00010 0.01467 0.01336 -0.06410 D33 2.14688 0.00156 0.00060 0.00542 0.00433 2.15120 D34 -2.18995 0.00077 -0.00090 0.01584 0.01656 -2.17339 D35 2.82965 0.00237 -0.00043 0.01872 0.01784 2.84748 D36 -1.37290 -0.00010 -0.00020 0.00303 0.00265 -1.37024 D37 0.75011 0.00171 -0.00024 0.01269 0.01127 0.76138 D38 -1.27245 0.00012 0.00051 -0.00926 -0.00956 -1.28200 D39 0.80820 -0.00236 0.00073 -0.02494 -0.02475 0.78345 D40 2.93121 -0.00055 0.00069 -0.01528 -0.01613 2.91508 D41 0.83791 0.00049 -0.00013 0.01007 0.01069 0.84860 D42 2.91855 -0.00198 0.00009 -0.00562 -0.00450 2.91405 D43 -1.24162 -0.00017 0.00005 0.00404 0.00412 -1.23750 D44 -2.55668 -0.00957 0.00215 -0.11695 -0.11539 -2.67207 D45 -0.89815 -0.00358 -0.00011 -0.02538 -0.02936 -0.92751 D46 2.42548 -0.01612 0.00271 -0.22510 -0.22756 2.19791 D47 1.59478 -0.00598 0.00167 -0.09357 -0.09005 1.50474 D48 -3.02987 0.00001 -0.00059 -0.00199 -0.00402 -3.03389 D49 0.29375 -0.01254 0.00223 -0.20172 -0.20222 0.09153 D50 -0.58291 -0.00665 0.00269 -0.10807 -0.10507 -0.68798 D51 1.07562 -0.00065 0.00043 -0.01649 -0.01904 1.05658 D52 -1.88394 -0.01320 0.00325 -0.21621 -0.21724 -2.10118 D53 0.29320 -0.00263 0.00100 -0.02833 -0.02671 0.26650 D54 2.52221 -0.00171 0.00019 -0.03113 -0.03069 2.49152 D55 -1.67713 -0.00295 0.00060 -0.04078 -0.04027 -1.71740 D56 -1.75776 -0.00561 0.00211 -0.06247 -0.05977 -1.81753 D57 0.47125 -0.00469 0.00131 -0.06527 -0.06376 0.40749 D58 2.55509 -0.00593 0.00172 -0.07491 -0.07334 2.48176 D59 2.46617 -0.00412 0.00135 -0.04696 -0.04542 2.42075 D60 -1.58801 -0.00320 0.00055 -0.04976 -0.04941 -1.63741 D61 0.49584 -0.00445 0.00096 -0.05941 -0.05898 0.43686 D62 -0.01853 0.00164 -0.00035 0.02677 0.03371 0.01518 D63 -1.62069 -0.00205 0.00140 -0.04833 -0.04459 -1.66529 D64 -3.08574 -0.00620 0.00207 -0.11067 -0.11159 3.08585 D65 1.56346 0.00747 -0.00315 0.12437 0.12621 1.68967 D66 -0.03871 0.00378 -0.00140 0.04928 0.04791 0.00920 D67 -1.50376 -0.00037 -0.00073 -0.01307 -0.01909 -1.52285 D68 3.01805 0.00799 -0.00275 0.14759 0.14770 -3.11743 D69 1.41588 0.00430 -0.00101 0.07250 0.06940 1.48529 D70 -0.04917 0.00015 -0.00034 0.01015 0.00240 -0.04677 D71 -0.36044 0.01079 -0.00235 0.17450 0.17545 -0.18498 D72 2.80386 0.01029 -0.00237 0.16819 0.17497 2.97883 D73 -1.69599 0.00240 -0.00094 0.04802 0.04531 -1.65067 D74 1.46831 0.00191 -0.00096 0.04170 0.04484 1.51314 D75 2.95895 -0.00115 0.00030 -0.01872 -0.01828 2.94067 D76 -0.15994 -0.00165 0.00028 -0.02503 -0.01876 -0.17870 D77 0.40223 -0.01232 0.00271 -0.21432 -0.20670 0.19553 D78 -2.78070 -0.01351 0.00338 -0.22268 -0.20787 -2.98857 D79 -2.85590 0.00142 -0.00042 0.01140 0.01106 -2.84484 D80 0.24435 0.00024 0.00025 0.00304 0.00988 0.25424 D81 1.78762 -0.00282 0.00107 -0.03765 -0.03981 1.74781 D82 -1.39532 -0.00401 0.00174 -0.04600 -0.04098 -1.43630 D83 0.33325 0.00084 -0.00083 0.02403 0.02067 0.35392 D84 -2.79037 0.00048 -0.00076 0.01891 0.02027 -2.77010 D85 -0.36810 -0.00005 0.00075 -0.01263 -0.01466 -0.38276 D86 2.74083 -0.00104 0.00120 -0.01876 -0.01527 2.72556 Item Value Threshold Converged? Maximum Force 0.073518 0.000450 NO RMS Force 0.010499 0.000300 NO Maximum Displacement 0.225940 0.001800 NO RMS Displacement 0.058934 0.001200 NO Predicted change in Energy=-4.676264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053414 -1.173051 -0.045930 2 1 0 0.843055 -2.269444 -0.085271 3 6 0 0.874429 -0.643503 1.356242 4 1 0 0.709234 -1.333857 2.188906 5 6 0 1.025732 0.681198 1.456907 6 1 0 0.953086 1.244015 2.394837 7 6 0 1.332853 1.429958 0.189397 8 1 0 1.383590 2.526063 0.391554 9 6 0 2.612696 0.787567 -0.415767 10 1 0 2.701415 1.095450 -1.491521 11 1 0 3.538344 1.133928 0.103818 12 6 0 2.515779 -0.744507 -0.336154 13 1 0 2.961083 -1.218327 -1.241891 14 1 0 3.094057 -1.087738 0.566352 15 6 0 0.215251 1.119111 -0.835262 16 1 0 0.937088 1.312351 -1.776525 17 6 0 0.097610 -0.415248 -0.947683 18 1 0 0.803746 -0.561640 -1.909275 19 6 0 -0.822769 1.650960 -1.766893 20 6 0 -1.035145 -0.666343 -1.877903 21 8 0 -1.317778 2.747612 -1.976265 22 8 0 -1.749190 -1.618716 -2.150776 23 8 0 -1.317181 0.566467 -2.539295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117083 0.000000 3 C 1.509484 2.173160 0.000000 4 H 2.266894 2.462744 1.094170 0.000000 5 C 2.386949 3.334362 1.337108 2.167127 0.000000 6 H 3.436513 4.302027 2.155828 2.597556 1.096245 7 C 2.628521 3.741780 2.422999 3.467796 1.503844 8 H 3.739500 4.849374 3.352017 4.310941 2.160224 9 C 2.532225 3.547700 2.865231 3.861078 2.456965 10 H 3.154638 4.093110 3.804154 4.838994 3.416540 11 H 3.394032 4.345489 3.438644 4.294347 2.889469 12 C 1.551255 2.277363 2.359753 3.160200 2.732753 13 H 2.252016 2.632235 3.381545 4.105428 3.825871 14 H 2.132227 2.624510 2.397503 2.894932 2.863597 15 C 2.565068 3.526887 2.888600 3.925132 2.470361 16 H 3.030794 3.962125 3.693713 4.772732 3.295647 17 C 1.516900 2.176577 2.442052 3.325074 2.801010 18 H 1.976920 2.499026 3.267307 4.171371 3.595150 19 C 3.802213 4.579563 4.230723 5.186956 3.840610 20 C 2.823997 3.051409 3.755887 4.475195 4.145364 21 O 4.971956 5.780650 5.235555 6.173801 4.642066 22 O 3.533211 3.377794 4.487046 4.995781 5.099526 23 O 3.855193 4.327961 4.630593 5.483929 4.633793 6 7 8 9 10 6 H 0.000000 7 C 2.245610 0.000000 8 H 2.417048 1.115745 0.000000 9 C 3.295776 1.554634 2.277024 0.000000 10 H 4.264095 2.193249 2.707266 1.122457 0.000000 11 H 3.456074 2.226914 2.581434 1.116584 1.801954 12 C 3.722169 2.530576 3.536671 1.537199 2.180545 13 H 4.829179 3.422445 4.379165 2.197150 2.341646 14 H 3.655706 3.095598 4.001976 2.170953 3.025776 15 C 3.315651 1.547768 2.202182 2.456346 2.571429 16 H 4.171952 2.008808 2.524486 2.221423 1.800311 17 C 3.828503 2.494707 3.478306 2.838196 3.059047 18 H 4.669911 2.941231 3.894091 2.706146 2.553745 19 C 4.543046 2.919353 3.208227 3.791227 3.578308 20 C 5.085159 3.778310 4.603496 4.190280 4.149107 21 O 5.150161 3.667717 3.599033 4.661068 4.372474 22 O 6.013329 4.926440 5.784198 5.275083 5.254445 23 O 5.473467 3.900520 4.441177 4.472380 4.186498 11 12 13 14 15 11 H 0.000000 12 C 2.183513 0.000000 13 H 2.770788 1.114972 0.000000 14 H 2.312385 1.125491 1.817823 0.000000 15 C 3.453265 3.002434 3.628851 3.888731 0.000000 16 H 3.214663 2.966074 3.284314 3.987732 1.201818 17 C 3.917174 2.515934 2.988473 3.423922 1.542964 18 H 3.795460 2.332211 2.351753 3.413360 2.079605 19 C 4.773488 4.350998 4.777653 5.318461 1.492745 20 C 5.299528 3.871972 4.083998 4.816873 2.416287 21 O 5.523825 5.438844 5.880190 6.374880 2.510793 22 O 6.373245 4.716678 4.813840 5.578688 3.617362 23 O 5.557354 4.611298 4.813760 5.642735 2.357434 16 17 18 19 20 16 H 0.000000 17 C 2.091961 0.000000 18 H 1.883413 1.201964 0.000000 19 C 1.792162 2.405706 2.749804 0.000000 20 C 2.795570 1.487109 1.842137 2.329662 0.000000 21 O 2.680353 3.614552 3.931476 1.221276 3.427047 22 O 3.993408 2.511262 2.773665 3.420001 1.221201 23 O 2.493970 2.344915 2.483522 1.420272 1.427167 21 22 23 21 O 0.000000 22 O 4.391059 0.000000 23 O 2.252643 2.261107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.244719 1.283778 -0.039317 2 1 0 1.227325 2.399307 -0.095594 3 6 0 1.916471 0.696663 -1.256933 4 1 0 2.423846 1.348680 -1.974325 5 6 0 1.893115 -0.639692 -1.295252 6 1 0 2.346380 -1.245197 -2.088768 7 6 0 1.209040 -1.341959 -0.154897 8 1 0 1.208528 -2.444575 -0.325558 9 6 0 1.894486 -0.853953 1.152352 10 1 0 1.233398 -1.101630 2.025010 11 1 0 2.873039 -1.363285 1.324900 12 6 0 2.104908 0.667700 1.095106 13 1 0 1.941171 1.129339 2.096726 14 1 0 3.167620 0.864906 0.781287 15 6 0 -0.240495 -0.807447 -0.061457 16 1 0 -0.318627 -1.042182 1.114622 17 6 0 -0.167095 0.731807 0.016305 18 1 0 -0.218251 0.835998 1.212651 19 6 0 -1.699168 -1.122496 -0.025335 20 6 0 -1.577408 1.203442 0.024735 21 8 0 -2.374461 -2.120229 -0.225399 22 8 0 -2.146787 2.264663 -0.177629 23 8 0 -2.398235 0.069513 0.302678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3170256 0.7515396 0.5828981 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5036360990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001905 -0.008429 0.005419 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.240074618668E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9995 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 -0.023824601 -0.000945992 0.029699922 2 1 0.006750051 -0.000093587 -0.003780908 3 6 -0.005578837 -0.005393500 0.003251374 4 1 -0.002522006 0.000198867 -0.001214405 5 6 -0.001202547 0.011428326 0.006915426 6 1 -0.000272939 0.000568976 -0.000605622 7 6 -0.029544320 0.001238099 0.016321188 8 1 0.006483787 -0.000199928 -0.004088062 9 6 -0.005290164 -0.003876290 0.001321641 10 1 0.005306773 0.000822591 0.001117367 11 1 -0.003074288 0.001817560 0.003085375 12 6 -0.002776284 0.002983025 0.001791373 13 1 -0.004382598 -0.000428580 -0.000596062 14 1 0.004605797 -0.001902429 -0.004441193 15 6 0.059683958 -0.017121107 -0.049112178 16 1 -0.002558661 0.006412411 0.001229981 17 6 0.056308558 0.004442833 -0.063697191 18 1 -0.001227406 -0.004768187 0.001764817 19 6 -0.036852359 0.000201277 0.031535709 20 6 -0.033500284 0.006385808 0.025936865 21 8 0.006776633 -0.006831240 -0.005328979 22 8 0.009062130 0.007878834 -0.005499533 23 8 -0.002370392 -0.002817768 0.014393096 ------------------------------------------------------------------- Cartesian Forces: Max 0.063697191 RMS 0.017630137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013587191 RMS 0.003997669 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.29D-02 DEPred=-4.68D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 8.4853D-01 2.3762D+00 Trust test= 9.18D-01 RLast= 7.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00657 0.00848 0.00904 0.01039 Eigenvalues --- 0.01248 0.01483 0.02000 0.02101 0.02489 Eigenvalues --- 0.02851 0.03544 0.03665 0.03705 0.03998 Eigenvalues --- 0.04182 0.04307 0.04723 0.05207 0.05978 Eigenvalues --- 0.06264 0.06495 0.06786 0.07067 0.07611 Eigenvalues --- 0.07975 0.08481 0.08918 0.09322 0.09912 Eigenvalues --- 0.10038 0.10149 0.12062 0.14653 0.16039 Eigenvalues --- 0.16164 0.17994 0.19399 0.23406 0.25034 Eigenvalues --- 0.26077 0.28336 0.30009 0.33129 0.33866 Eigenvalues --- 0.34176 0.35779 0.38033 0.39206 0.39957 Eigenvalues --- 0.40343 0.40987 0.41107 0.41941 0.42578 Eigenvalues --- 0.43013 0.44801 0.45255 0.51595 0.59656 Eigenvalues --- 0.67119 0.93212 1.13957 RFO step: Lambda=-6.63410146D-02 EMin= 4.07402136D-03 Quartic linear search produced a step of 1.33165. Iteration 1 RMS(Cart)= 0.06300287 RMS(Int)= 0.05872179 Iteration 2 RMS(Cart)= 0.05312183 RMS(Int)= 0.01316228 Iteration 3 RMS(Cart)= 0.00840909 RMS(Int)= 0.01101492 Iteration 4 RMS(Cart)= 0.00031779 RMS(Int)= 0.01101337 Iteration 5 RMS(Cart)= 0.00000558 RMS(Int)= 0.01101337 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.01101337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11098 -0.00105 -0.00447 -0.00573 -0.01020 2.10078 R2 2.85251 0.00383 0.01873 -0.00028 0.01345 2.86596 R3 2.93145 -0.00047 -0.01578 -0.00172 -0.01537 2.91608 R4 2.86653 -0.00010 -0.03458 0.00296 -0.01888 2.84764 R5 2.06768 -0.00067 -0.00425 -0.00230 -0.00656 2.06113 R6 2.52677 0.00523 0.02170 -0.00839 0.00866 2.53543 R7 2.07160 -0.00021 -0.00090 -0.00433 -0.00522 2.06638 R8 2.84185 0.00133 0.03369 -0.00291 0.03133 2.87319 R9 2.10845 -0.00064 -0.00132 -0.00393 -0.00525 2.10320 R10 2.93783 -0.00243 -0.05230 0.01730 -0.04359 2.89424 R11 2.92486 -0.00787 -0.04603 -0.01549 -0.06555 2.85930 R12 2.12114 -0.00043 -0.00552 -0.00472 -0.01024 2.11089 R13 2.11004 -0.00055 0.00119 -0.00312 -0.00193 2.10811 R14 2.90489 0.00335 -0.02689 0.02776 -0.00740 2.89749 R15 2.10699 -0.00108 -0.00328 -0.00201 -0.00529 2.10170 R16 2.12687 -0.00061 0.00083 -0.00759 -0.00676 2.12011 R17 2.27111 -0.00147 0.02074 -0.03244 -0.01170 2.25941 R18 2.91578 -0.00704 0.00925 -0.03364 0.00877 2.92455 R19 2.82088 0.00045 -0.01047 0.01259 0.00015 2.82103 R20 2.27138 -0.00155 -0.00146 -0.04102 -0.04248 2.22890 R21 2.81023 0.00194 -0.03839 0.02079 -0.00711 2.80312 R22 2.30788 -0.00797 0.07842 -0.07693 0.00149 2.30937 R23 2.68393 -0.00876 0.10188 -0.09871 -0.01870 2.66523 R24 2.30774 -0.01021 0.07989 -0.08077 -0.00088 2.30686 R25 2.69695 -0.01123 0.12399 -0.12303 -0.00652 2.69044 A1 1.93339 -0.00038 -0.01906 0.02148 0.00289 1.93628 A2 2.02870 -0.00029 0.00341 -0.00764 -0.00770 2.02101 A3 1.92915 0.00215 0.02933 0.00692 0.02669 1.95584 A4 1.76059 0.00303 0.04567 -0.00448 0.03730 1.79788 A5 1.87784 -0.00095 -0.00735 0.00328 0.00782 1.88566 A6 1.92279 -0.00366 -0.05338 -0.01926 -0.06658 1.85620 A7 2.09839 -0.00031 -0.00369 -0.00380 -0.00519 2.09320 A8 1.98676 -0.00055 -0.02373 0.02107 -0.00667 1.98010 A9 2.19552 0.00086 0.02712 -0.01614 0.01238 2.20790 A10 2.17190 0.00158 0.01553 -0.00492 0.00951 2.18141 A11 2.04085 -0.00165 0.00301 -0.00528 -0.00043 2.04041 A12 2.07035 0.00008 -0.01827 0.01030 -0.00902 2.06133 A13 1.92379 -0.00227 -0.03471 0.00753 -0.02753 1.89626 A14 1.86552 0.00310 0.00716 -0.00093 0.00837 1.87389 A15 1.88654 -0.00111 0.00157 -0.00806 -0.01215 1.87439 A16 2.02532 -0.00011 0.00483 -0.00584 -0.00432 2.02099 A17 1.92846 0.00278 0.01290 0.02119 0.03135 1.95981 A18 1.82735 -0.00245 0.01064 -0.01588 0.00413 1.83149 A19 1.90159 0.00076 0.03695 -0.00591 0.03440 1.93600 A20 1.95320 -0.00198 -0.04006 -0.00596 -0.04511 1.90810 A21 1.91747 0.00048 0.01767 0.00021 0.01106 1.92853 A22 1.87063 -0.00058 -0.01638 0.00768 -0.00918 1.86146 A23 1.90498 -0.00034 -0.01924 0.00639 -0.01103 1.89395 A24 1.91487 0.00166 0.02033 -0.00196 0.01999 1.93487 A25 1.92246 -0.00054 0.00316 -0.00123 0.00760 1.93006 A26 1.99444 -0.00151 -0.02253 -0.01526 -0.04097 1.95347 A27 1.82357 0.00162 0.01814 0.01667 0.03468 1.85824 A28 1.93509 0.00180 0.02904 -0.00408 0.02370 1.95879 A29 1.88923 -0.00025 -0.00939 0.00764 -0.00404 1.88519 A30 1.89294 -0.00112 -0.01980 -0.00132 -0.01993 1.87301 A31 1.62333 0.00161 0.09442 0.00484 0.09942 1.72275 A32 1.87864 0.00485 -0.03154 0.02682 0.00223 1.88087 A33 2.57499 -0.00390 0.03768 -0.00752 -0.04501 2.52998 A34 1.71997 0.00114 0.08022 0.01341 0.08833 1.80830 A35 1.44201 0.00275 0.00764 0.06474 0.07464 1.51665 A36 1.82948 -0.00104 0.00583 -0.02057 -0.00818 1.82131 A37 1.98825 -0.00072 0.03629 -0.00210 0.00649 1.99474 A38 1.61538 0.00333 0.06941 0.04325 0.12540 1.74077 A39 2.44567 0.00223 -0.08465 0.01806 -0.10364 2.34203 A40 1.70582 0.00247 0.05211 0.01603 0.06292 1.76874 A41 1.84581 -0.00238 0.04937 -0.02773 -0.00904 1.83677 A42 1.49723 0.00354 0.06849 0.06073 0.14491 1.64214 A43 2.35856 0.00255 0.00464 0.00548 0.00680 2.36536 A44 1.88539 0.00090 -0.00987 0.01280 0.00934 1.89473 A45 2.03905 -0.00345 0.00524 -0.01836 -0.01642 2.02263 A46 2.37004 0.00339 0.01879 0.00967 0.01861 2.38865 A47 1.86979 0.00166 -0.03157 0.01894 0.00729 1.87708 A48 2.04267 -0.00505 0.01273 -0.02843 -0.02539 2.01728 A49 1.91640 0.00045 -0.02523 0.01679 -0.01157 1.90483 D1 0.14416 -0.00123 -0.02339 -0.01702 -0.04465 0.09951 D2 -3.06911 -0.00107 -0.02672 -0.00148 -0.03635 -3.10547 D3 -2.01420 -0.00247 -0.04494 -0.01582 -0.05950 -2.07370 D4 1.05571 -0.00232 -0.04827 -0.00028 -0.05120 1.00451 D5 2.25458 0.00059 -0.00347 0.00635 -0.00478 2.24980 D6 -0.95870 0.00074 -0.00680 0.02189 0.00351 -0.95519 D7 3.02108 0.00046 0.02090 -0.00741 0.01208 3.03316 D8 0.82937 -0.00035 -0.00335 0.01088 0.00588 0.83525 D9 -1.23659 0.00078 0.02107 0.00982 0.03029 -1.20631 D10 -1.17077 0.00191 0.02976 0.01198 0.03734 -1.13343 D11 2.92070 0.00110 0.00550 0.03027 0.03114 2.95184 D12 0.85474 0.00223 0.02993 0.02921 0.05555 0.91029 D13 0.80982 0.00096 0.02511 0.00641 0.03802 0.84784 D14 -1.38189 0.00016 0.00086 0.02470 0.03182 -1.35007 D15 2.83533 0.00128 0.02528 0.02364 0.05623 2.89156 D16 3.02999 -0.00133 -0.02350 -0.01367 -0.03533 2.99465 D17 -1.51442 0.00283 0.06623 0.02350 0.09757 -1.41685 D18 -0.00502 0.01228 0.28155 0.16949 0.42998 0.42496 D19 0.91691 -0.00156 -0.01317 -0.04612 -0.06061 0.85630 D20 2.65569 0.00260 0.07656 -0.00895 0.07230 2.72798 D21 -2.11809 0.01205 0.29187 0.13704 0.40470 -1.71339 D22 -0.98732 -0.00292 -0.03784 -0.03364 -0.07657 -1.06389 D23 0.75146 0.00124 0.05189 0.00353 0.05634 0.80779 D24 2.26086 0.01069 0.26720 0.14952 0.38874 2.64960 D25 -3.11947 0.00018 0.01716 -0.00637 0.01080 -3.10867 D26 0.00822 0.00115 0.03352 0.00158 0.03346 0.04168 D27 -0.05424 0.00028 0.01206 0.01092 0.01882 -0.03542 D28 3.07344 0.00125 0.02841 0.01886 0.04148 3.11492 D29 3.09056 -0.00022 0.00191 0.00676 0.00779 3.09835 D30 -0.97732 0.00028 -0.01011 0.00375 -0.00971 -0.98703 D31 0.98127 -0.00157 0.00618 -0.01866 -0.00666 0.97461 D32 -0.06410 0.00070 0.01779 0.01410 0.02899 -0.03511 D33 2.15120 0.00121 0.00576 0.01109 0.01148 2.16269 D34 -2.17339 -0.00064 0.02205 -0.01131 0.01454 -2.15885 D35 2.84748 0.00103 0.02375 0.00092 0.02450 2.87198 D36 -1.37024 -0.00040 0.00353 0.00300 0.00697 -1.36328 D37 0.76138 0.00070 0.01501 -0.00340 0.00940 0.77078 D38 -1.28200 0.00042 -0.01273 0.00602 -0.00776 -1.28976 D39 0.78345 -0.00100 -0.03295 0.00811 -0.02529 0.75816 D40 2.91508 0.00009 -0.02148 0.00171 -0.02286 2.89222 D41 0.84860 0.00207 0.01423 0.01761 0.03276 0.88135 D42 2.91405 0.00064 -0.00599 0.01970 0.01523 2.92928 D43 -1.23750 0.00174 0.00548 0.01330 0.01765 -1.21985 D44 -2.67207 -0.00512 -0.15366 -0.02913 -0.18795 -2.86002 D45 -0.92751 -0.00285 -0.03910 -0.01045 -0.05806 -0.98557 D46 2.19791 -0.01359 -0.30303 -0.15956 -0.46886 1.72905 D47 1.50474 -0.00332 -0.11991 -0.04604 -0.16508 1.33966 D48 -3.03389 -0.00105 -0.00535 -0.02736 -0.03519 -3.06908 D49 0.09153 -0.01179 -0.26928 -0.17647 -0.44598 -0.35445 D50 -0.68798 -0.00323 -0.13992 -0.04114 -0.18176 -0.86974 D51 1.05658 -0.00096 -0.02536 -0.02246 -0.05187 1.00471 D52 -2.10118 -0.01170 -0.28929 -0.17157 -0.46266 -2.56385 D53 0.26650 -0.00074 -0.03556 0.00271 -0.02969 0.23681 D54 2.49152 -0.00178 -0.04087 -0.02129 -0.05979 2.43173 D55 -1.71740 -0.00224 -0.05362 -0.02058 -0.07283 -1.79022 D56 -1.81753 -0.00175 -0.07960 0.00592 -0.07184 -1.88938 D57 0.40749 -0.00279 -0.08490 -0.01809 -0.10194 0.30554 D58 2.48176 -0.00325 -0.09766 -0.01738 -0.11498 2.36678 D59 2.42075 -0.00180 -0.06049 -0.00594 -0.06567 2.35508 D60 -1.63741 -0.00284 -0.06579 -0.02994 -0.09577 -1.73318 D61 0.43686 -0.00330 -0.07854 -0.02923 -0.10881 0.32805 D62 0.01518 0.00248 0.04489 0.03193 0.08984 0.10502 D63 -1.66529 -0.00223 -0.05938 -0.02307 -0.08408 -1.74936 D64 3.08585 -0.00632 -0.14860 -0.08760 -0.25319 2.83266 D65 1.68967 0.00547 0.16806 0.04652 0.22965 1.91932 D66 0.00920 0.00076 0.06380 -0.00847 0.05574 0.06494 D67 -1.52285 -0.00333 -0.02542 -0.07301 -0.11337 -1.63622 D68 -3.11743 0.00849 0.19669 0.11477 0.32884 -2.78860 D69 1.48529 0.00378 0.09242 0.05977 0.15492 1.64020 D70 -0.04677 -0.00031 0.00320 -0.00476 -0.01419 -0.06096 D71 -0.18498 0.01051 0.23364 0.15080 0.38559 0.20060 D72 2.97883 0.01058 0.23300 0.15563 0.39885 -2.90550 D73 -1.65067 0.00194 0.06034 0.03622 0.09264 -1.55803 D74 1.51314 0.00200 0.05970 0.04106 0.10591 1.61905 D75 2.94067 -0.00004 -0.02434 0.00403 -0.01772 2.92295 D76 -0.17870 0.00003 -0.02498 0.00887 -0.00445 -0.18315 D77 0.19553 -0.01180 -0.27524 -0.17428 -0.42819 -0.23265 D78 -2.98857 -0.01190 -0.27681 -0.16902 -0.40789 2.88672 D79 -2.84484 0.00108 0.01473 -0.00110 0.00729 -2.83755 D80 0.25424 0.00099 0.01316 0.00415 0.02758 0.28182 D81 1.74781 -0.00256 -0.05301 -0.03561 -0.09869 1.64912 D82 -1.43630 -0.00266 -0.05457 -0.03036 -0.07840 -1.51470 D83 0.35392 0.00098 0.02753 0.00049 0.02063 0.37455 D84 -2.77010 0.00095 0.02699 0.00405 0.03070 -2.73940 D85 -0.38276 -0.00136 -0.01952 -0.00565 -0.03079 -0.41354 D86 2.72556 -0.00123 -0.02033 -0.00072 -0.01436 2.71120 Item Value Threshold Converged? Maximum Force 0.013587 0.000450 NO RMS Force 0.003998 0.000300 NO Maximum Displacement 0.470883 0.001800 NO RMS Displacement 0.110049 0.001200 NO Predicted change in Energy=-5.499888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077802 -1.180017 -0.086288 2 1 0 0.876144 -2.272556 -0.125511 3 6 0 0.770471 -0.621152 1.289684 4 1 0 0.492919 -1.294961 2.101209 5 6 0 0.954745 0.704694 1.380858 6 1 0 0.817739 1.295636 2.290647 7 6 0 1.375520 1.429724 0.112405 8 1 0 1.444504 2.518784 0.331223 9 6 0 2.663023 0.767436 -0.387003 10 1 0 2.875284 1.055464 -1.445188 11 1 0 3.524706 1.129650 0.221917 12 6 0 2.545221 -0.759489 -0.312263 13 1 0 2.988381 -1.259716 -1.201256 14 1 0 3.118097 -1.108044 0.587190 15 6 0 0.341691 1.121929 -0.948663 16 1 0 0.963782 1.461835 -1.911466 17 6 0 0.257690 -0.416555 -1.093915 18 1 0 0.911592 -0.594437 -2.059293 19 6 0 -0.872464 1.627181 -1.655111 20 6 0 -1.027810 -0.673026 -1.788201 21 8 0 -1.457196 2.697857 -1.727084 22 8 0 -1.772830 -1.624613 -1.960330 23 8 0 -1.458612 0.556683 -2.361957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111686 0.000000 3 C 1.516602 2.177402 0.000000 4 H 2.267255 2.461877 1.090700 0.000000 5 C 2.391609 3.337565 1.341692 2.175042 0.000000 6 H 3.441847 4.309666 2.162923 2.617745 1.093481 7 C 2.634172 3.743375 2.440934 3.486866 1.520425 8 H 3.740309 4.846501 3.351442 4.310802 2.152329 9 C 2.529017 3.535939 2.884650 3.892818 2.459163 10 H 3.174102 4.100466 3.836769 4.876176 3.434828 11 H 3.378889 4.325574 3.433837 4.313028 2.851040 12 C 1.543123 2.260545 2.394809 3.213024 2.745925 13 H 2.213553 2.577715 3.395831 4.139426 3.829085 14 H 2.149780 2.624953 2.498381 3.036240 2.931897 15 C 2.566029 3.533517 2.869212 3.894348 2.444706 16 H 3.213044 4.140409 3.824076 4.891134 3.378274 17 C 1.506907 2.182895 2.446701 3.322009 2.804921 18 H 2.064771 2.560635 3.352056 4.239788 3.677532 19 C 3.760997 4.539301 4.052907 4.951073 3.661527 20 C 2.754478 2.991333 3.565092 4.222195 3.983913 21 O 4.914910 5.719661 5.007915 5.865269 4.410154 22 O 3.440320 3.286861 4.247106 4.662445 4.901925 23 O 3.824682 4.296204 4.437408 5.211230 4.455880 6 7 8 9 10 6 H 0.000000 7 C 2.252518 0.000000 8 H 2.393380 1.112965 0.000000 9 C 3.294522 1.531567 2.251189 0.000000 10 H 4.271725 2.194415 2.709994 1.117036 0.000000 11 H 3.410991 2.172795 2.503772 1.115563 1.790667 12 C 3.739368 2.518174 3.517488 1.533285 2.164836 13 H 4.840960 3.400017 4.359943 2.208667 2.330741 14 H 3.737792 3.114845 4.002538 2.161844 2.978302 15 C 3.278708 1.513078 2.192147 2.414478 2.582643 16 H 4.207933 2.065578 2.525448 2.386125 2.009077 17 C 3.834125 2.472549 3.472140 2.772577 3.023579 18 H 4.743750 3.004785 3.961150 2.778267 2.637307 19 C 4.305312 2.866449 3.179436 3.853171 3.796912 20 C 4.890673 3.716161 4.559818 4.202444 4.282462 21 O 4.825321 3.607792 3.562101 4.743264 4.641908 22 O 5.771457 4.851527 5.724525 5.279588 5.390097 23 O 5.232070 3.862250 4.419405 4.575231 4.457792 11 12 13 14 15 11 H 0.000000 12 C 2.193988 0.000000 13 H 2.832338 1.112172 0.000000 14 H 2.303483 1.121915 1.799547 0.000000 15 C 3.391445 2.966527 3.569454 3.878150 0.000000 16 H 3.349626 3.161120 3.465579 4.181941 1.195626 17 C 3.846499 2.441594 2.859915 3.389129 1.547607 18 H 3.873598 2.397520 2.343476 3.483723 2.122310 19 C 4.806856 4.379498 4.842136 5.332349 1.492823 20 C 5.292978 3.866836 4.101036 4.797944 2.408780 21 O 5.574695 5.474880 5.975119 6.385457 2.515052 22 O 6.357048 4.702141 4.835129 5.538760 3.610840 23 O 5.642531 4.686602 4.941891 5.693422 2.357540 16 17 18 19 20 16 H 0.000000 17 C 2.166865 0.000000 18 H 2.062239 1.179485 0.000000 19 C 1.861413 2.401884 2.877813 0.000000 20 C 2.922202 1.483348 1.959833 2.309285 0.000000 21 O 2.724498 3.611275 4.069487 1.222064 3.398671 22 O 4.125239 2.516563 2.877008 3.387917 1.220738 23 O 2.624926 2.345382 2.652273 1.410379 1.423717 21 22 23 21 O 0.000000 22 O 4.340251 0.000000 23 O 2.233315 2.240109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.222130 1.286219 -0.074291 2 1 0 1.204069 2.395637 -0.142912 3 6 0 1.679873 0.669633 -1.382104 4 1 0 2.025456 1.310337 -2.194322 5 6 0 1.678195 -0.671997 -1.369355 6 1 0 2.000323 -1.307284 -2.199021 7 6 0 1.177592 -1.347426 -0.102514 8 1 0 1.192609 -2.449505 -0.257064 9 6 0 2.027392 -0.825845 1.060022 10 1 0 1.546492 -1.057801 2.041195 11 1 0 3.014898 -1.344791 1.057372 12 6 0 2.208489 0.692978 0.953517 13 1 0 2.130713 1.196359 1.942195 14 1 0 3.238971 0.892571 0.557333 15 6 0 -0.216334 -0.824832 0.168171 16 1 0 -0.320737 -1.169790 1.308183 17 6 0 -0.132624 0.717735 0.260725 18 1 0 -0.133934 0.880419 1.428937 19 6 0 -1.675678 -1.108824 0.033320 20 6 0 -1.526171 1.195015 0.085935 21 8 0 -2.350652 -2.083667 -0.262538 22 8 0 -2.079098 2.247492 -0.191134 23 8 0 -2.389757 0.080915 0.285865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201603 0.7714543 0.5991492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8534379346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.005457 -0.022115 0.001091 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.831433448982E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9982 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 -0.016858257 0.009944063 0.026730597 2 1 0.004547918 -0.002632865 -0.003299803 3 6 0.001800828 0.001605686 -0.006299515 4 1 -0.001946045 -0.000315437 0.000438451 5 6 -0.000251192 0.006277812 0.000045700 6 1 -0.000414327 0.000615539 0.000644851 7 6 -0.030480601 -0.003089159 0.033836746 8 1 0.005697061 0.002985939 -0.004602030 9 6 0.005634741 -0.005427592 -0.000575281 10 1 0.000926906 0.002991665 -0.002217274 11 1 0.001130080 -0.000745632 0.002940115 12 6 0.003463762 -0.002039327 0.007716485 13 1 -0.001215273 0.001055370 -0.003841158 14 1 0.002743301 -0.002358032 -0.000857939 15 6 0.038140863 -0.006184373 -0.062355366 16 1 -0.000674544 -0.003491972 0.009200277 17 6 0.034185314 0.000385157 -0.054161630 18 1 -0.003617602 -0.002190704 0.006121610 19 6 -0.030595167 0.000811376 0.033038477 20 6 -0.026675885 0.005570238 0.016047536 21 8 0.007882304 -0.003939291 -0.005242143 22 8 0.008204101 0.004753058 -0.003875609 23 8 -0.001628285 -0.004581518 0.010566905 ------------------------------------------------------------------- Cartesian Forces: Max 0.062355366 RMS 0.015499270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014243535 RMS 0.003956188 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.91D-02 DEPred=-5.50D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 1.4270D+00 4.6875D+00 Trust test= 1.08D+00 RLast= 1.56D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00527 0.00810 0.00858 0.00940 Eigenvalues --- 0.01310 0.01470 0.01885 0.02090 0.02299 Eigenvalues --- 0.02727 0.02944 0.03541 0.03654 0.03724 Eigenvalues --- 0.04036 0.04258 0.04531 0.05177 0.05283 Eigenvalues --- 0.06008 0.06456 0.06715 0.07062 0.07631 Eigenvalues --- 0.07835 0.08455 0.08602 0.08884 0.09897 Eigenvalues --- 0.09988 0.10250 0.11591 0.14607 0.15853 Eigenvalues --- 0.16001 0.17963 0.18274 0.22932 0.24886 Eigenvalues --- 0.25923 0.28404 0.29953 0.32915 0.33535 Eigenvalues --- 0.34172 0.35577 0.38807 0.39418 0.39969 Eigenvalues --- 0.40404 0.40914 0.41101 0.41931 0.42711 Eigenvalues --- 0.42937 0.44789 0.45195 0.51302 0.61176 Eigenvalues --- 0.67735 0.93207 1.13405 RFO step: Lambda=-4.72538079D-02 EMin= 2.29709208D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08927823 RMS(Int)= 0.19675321 Iteration 2 RMS(Cart)= 0.09227341 RMS(Int)= 0.13861370 Iteration 3 RMS(Cart)= 0.08135601 RMS(Int)= 0.09749850 Iteration 4 RMS(Cart)= 0.04198960 RMS(Int)= 0.08043575 Iteration 5 RMS(Cart)= 0.01999927 RMS(Int)= 0.07564620 Iteration 6 RMS(Cart)= 0.00935434 RMS(Int)= 0.07448712 Iteration 7 RMS(Cart)= 0.00710656 RMS(Int)= 0.07434055 Iteration 8 RMS(Cart)= 0.00531875 RMS(Int)= 0.07461760 Iteration 9 RMS(Cart)= 0.00395311 RMS(Int)= 0.07500270 Iteration 10 RMS(Cart)= 0.00308364 RMS(Int)= 0.07539089 Iteration 11 RMS(Cart)= 0.00242127 RMS(Int)= 0.07574569 Iteration 12 RMS(Cart)= 0.00189881 RMS(Int)= 0.07605390 Iteration 13 RMS(Cart)= 0.00148927 RMS(Int)= 0.07631127 Iteration 14 RMS(Cart)= 0.00115612 RMS(Int)= 0.07651989 Iteration 15 RMS(Cart)= 0.00088429 RMS(Int)= 0.07668662 Iteration 16 RMS(Cart)= 0.00067752 RMS(Int)= 0.07681834 Iteration 17 RMS(Cart)= 0.00051911 RMS(Int)= 0.07692159 Iteration 18 RMS(Cart)= 0.00039779 RMS(Int)= 0.07700204 Iteration 19 RMS(Cart)= 0.00030481 RMS(Int)= 0.07706447 Iteration 20 RMS(Cart)= 0.00023355 RMS(Int)= 0.07711276 Iteration 21 RMS(Cart)= 0.00017894 RMS(Int)= 0.07715003 Iteration 22 RMS(Cart)= 0.00013709 RMS(Int)= 0.07717873 Iteration 23 RMS(Cart)= 0.00010503 RMS(Int)= 0.07720081 Iteration 24 RMS(Cart)= 0.00008046 RMS(Int)= 0.07721778 Iteration 25 RMS(Cart)= 0.00006164 RMS(Int)= 0.07723082 Iteration 26 RMS(Cart)= 0.00004721 RMS(Int)= 0.07724082 Iteration 27 RMS(Cart)= 0.00003617 RMS(Int)= 0.07724849 Iteration 28 RMS(Cart)= 0.00002770 RMS(Int)= 0.07725437 Iteration 29 RMS(Cart)= 0.00002122 RMS(Int)= 0.07725888 Iteration 30 RMS(Cart)= 0.00001626 RMS(Int)= 0.07726234 Iteration 31 RMS(Cart)= 0.00001245 RMS(Int)= 0.07726498 Iteration 32 RMS(Cart)= 0.00000954 RMS(Int)= 0.07726701 Iteration 33 RMS(Cart)= 0.00000731 RMS(Int)= 0.07726857 Iteration 34 RMS(Cart)= 0.00000560 RMS(Int)= 0.07726976 Iteration 35 RMS(Cart)= 0.00000429 RMS(Int)= 0.07727067 Iteration 36 RMS(Cart)= 0.00000328 RMS(Int)= 0.07727137 Iteration 37 RMS(Cart)= 0.00000251 RMS(Int)= 0.07727191 Iteration 38 RMS(Cart)= 0.00000193 RMS(Int)= 0.07727232 Iteration 39 RMS(Cart)= 0.00000148 RMS(Int)= 0.07727263 Iteration 40 RMS(Cart)= 0.00000113 RMS(Int)= 0.07727287 Iteration 41 RMS(Cart)= 0.00000087 RMS(Int)= 0.07727306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10078 0.00188 -0.02040 0.01029 -0.01011 2.09067 R2 2.86596 -0.00170 0.02690 -0.00972 0.02708 2.89305 R3 2.91608 0.00464 -0.03074 0.01571 -0.04885 2.86723 R4 2.84764 0.00867 -0.03777 0.05707 0.03864 2.88628 R5 2.06113 0.00102 -0.01311 0.01108 -0.00203 2.05910 R6 2.53543 -0.00057 0.01732 -0.00744 0.01985 2.55528 R7 2.06638 0.00092 -0.01045 0.00633 -0.00412 2.06226 R8 2.87319 -0.00602 0.06267 -0.07127 -0.00960 2.86359 R9 2.10320 0.00237 -0.01051 0.00613 -0.00438 2.09882 R10 2.89424 0.00915 -0.08718 0.09704 -0.01169 2.88255 R11 2.85930 0.00613 -0.13111 0.02566 -0.08716 2.77215 R12 2.11089 0.00305 -0.02049 0.01156 -0.00892 2.10197 R13 2.10811 0.00224 -0.00386 0.00567 0.00181 2.10992 R14 2.89749 0.00321 -0.01479 0.02124 -0.06516 2.83233 R15 2.10170 0.00211 -0.01058 0.01011 -0.00047 2.10123 R16 2.12011 0.00145 -0.01352 0.00405 -0.00947 2.11064 R17 2.25941 -0.00875 -0.02340 -0.05496 -0.07836 2.18104 R18 2.92455 -0.01424 0.01755 -0.04907 0.50270 3.42725 R19 2.82103 0.00223 0.00030 -0.02406 -0.00029 2.82073 R20 2.22890 -0.00669 -0.08496 -0.03509 -0.12004 2.10886 R21 2.80312 0.00646 -0.01422 0.04828 0.05071 2.85383 R22 2.30937 -0.00691 0.00298 -0.00607 -0.00310 2.30627 R23 2.66523 0.00079 -0.03739 0.07701 -0.07403 2.59120 R24 2.30686 -0.00817 -0.00175 -0.00097 -0.00272 2.30414 R25 2.69044 -0.00450 -0.01304 0.00010 -0.13034 2.56009 A1 1.93628 0.00155 0.00578 0.01570 0.04060 1.97689 A2 2.02101 -0.00189 -0.01539 -0.00309 -0.04701 1.97400 A3 1.95584 -0.00094 0.05339 -0.03616 -0.04765 1.90819 A4 1.79788 -0.00022 0.07459 -0.03098 0.01709 1.81497 A5 1.88566 -0.00140 0.01565 0.00429 0.04720 1.93286 A6 1.85620 0.00296 -0.13317 0.05259 -0.00440 1.85180 A7 2.09320 -0.00159 -0.01039 -0.02407 -0.03376 2.05945 A8 1.98010 0.00354 -0.01333 0.06305 0.04922 2.02932 A9 2.20790 -0.00186 0.02475 -0.03767 -0.01573 2.19217 A10 2.18141 0.00136 0.01902 0.00518 0.02253 2.20394 A11 2.04041 -0.00257 -0.00087 -0.03424 -0.03141 2.00900 A12 2.06133 0.00120 -0.01805 0.02908 0.00889 2.07022 A13 1.89626 -0.00026 -0.05506 0.03821 0.00677 1.90302 A14 1.87389 0.00149 0.01674 -0.00504 -0.01728 1.85661 A15 1.87439 -0.00120 -0.02430 0.01260 0.00927 1.88366 A16 2.02099 -0.00095 -0.00865 -0.00221 -0.04387 1.97713 A17 1.95981 0.00265 0.06271 0.02251 0.01855 1.97836 A18 1.83149 -0.00181 0.00827 -0.06815 0.02756 1.85904 A19 1.93600 -0.00060 0.06881 -0.04967 0.01306 1.94906 A20 1.90810 0.00049 -0.09022 0.02598 -0.07294 1.83516 A21 1.92853 -0.00114 0.02212 0.00693 0.05297 1.98150 A22 1.86146 0.00005 -0.01835 0.01650 0.00252 1.86397 A23 1.89395 0.00078 -0.02206 0.01951 -0.00016 1.89379 A24 1.93487 0.00046 0.03999 -0.01987 0.00191 1.93677 A25 1.93006 -0.00245 0.01520 -0.01857 0.01491 1.94497 A26 1.95347 -0.00013 -0.08194 0.01563 -0.07451 1.87896 A27 1.85824 0.00202 0.06935 0.00158 0.06813 1.92637 A28 1.95879 0.00050 0.04739 -0.01471 0.03849 1.99728 A29 1.88519 0.00070 -0.00808 0.00240 -0.02487 1.86032 A30 1.87301 -0.00045 -0.03985 0.01534 -0.01925 1.85376 A31 1.72275 0.00117 0.19884 -0.01215 0.24026 1.96301 A32 1.88087 0.00606 0.00446 0.10757 0.00515 1.88602 A33 2.52998 -0.01307 -0.09002 -0.23462 -0.45714 2.07284 A34 1.80830 -0.00170 0.17666 -0.05094 0.08651 1.89481 A35 1.51665 0.00646 0.14928 0.12502 0.35354 1.87019 A36 1.82131 0.00395 -0.01636 0.08791 -0.06040 1.76091 A37 1.99474 -0.00332 0.01298 -0.08656 -0.16393 1.83081 A38 1.74077 0.00303 0.25080 0.00100 0.31353 2.05430 A39 2.34203 -0.00087 -0.20728 0.10983 -0.38314 1.95889 A40 1.76874 0.00156 0.12584 0.02016 0.11922 1.88796 A41 1.83677 -0.00016 -0.01808 -0.03900 -0.16944 1.66733 A42 1.64214 0.00387 0.28982 0.01292 0.36824 2.01038 A43 2.36536 0.00117 0.01360 0.01928 -0.02123 2.34413 A44 1.89473 -0.00343 0.01868 -0.06524 0.06413 1.95886 A45 2.02263 0.00231 -0.03284 0.04746 -0.04352 1.97912 A46 2.38865 0.00021 0.03721 -0.04312 -0.06489 2.32376 A47 1.87708 -0.00097 0.01457 0.01602 0.14831 2.02539 A48 2.01728 0.00073 -0.05079 0.02611 -0.08325 1.93403 A49 1.90483 0.00078 -0.02315 0.01418 0.02605 1.93088 D1 0.09951 -0.00066 -0.08930 0.00758 -0.09274 0.00678 D2 -3.10547 0.00080 -0.07271 0.02700 -0.09728 3.08044 D3 -2.07370 0.00091 -0.11900 0.02207 -0.06945 -2.14315 D4 1.00451 0.00236 -0.10241 0.04149 -0.07399 0.93052 D5 2.24980 -0.00177 -0.00956 -0.02460 -0.09204 2.15775 D6 -0.95519 -0.00032 0.00703 -0.00518 -0.09658 -1.05177 D7 3.03316 0.00035 0.02416 0.02515 0.05988 3.09304 D8 0.83525 0.00167 0.01176 0.04699 0.05424 0.88949 D9 -1.20631 0.00106 0.06057 0.01918 0.07966 -1.12665 D10 -1.13343 0.00106 0.07468 0.02109 0.09510 -1.03833 D11 2.95184 0.00238 0.06228 0.04293 0.08945 3.04129 D12 0.91029 0.00177 0.11109 0.01512 0.11487 1.02516 D13 0.84784 0.00054 0.07604 0.03279 0.15346 1.00130 D14 -1.35007 0.00185 0.06364 0.05463 0.14781 -1.20226 D15 2.89156 0.00124 0.11245 0.02682 0.17323 3.06479 D16 2.99465 -0.00090 -0.07067 0.01760 0.00606 3.00071 D17 -1.41685 0.00141 0.19514 0.01348 0.23361 -1.18324 D18 0.42496 0.00989 0.85996 0.08269 0.78672 1.21168 D19 0.85630 -0.00128 -0.12122 0.01823 -0.04574 0.81056 D20 2.72798 0.00103 0.14459 0.01411 0.18181 2.90979 D21 -1.71339 0.00951 0.80941 0.08332 0.73491 -0.97848 D22 -1.06389 -0.00177 -0.15314 0.02774 -0.08441 -1.14830 D23 0.80779 0.00054 0.11267 0.02363 0.14314 0.95093 D24 2.64960 0.00902 0.77749 0.09283 0.69624 -2.93734 D25 -3.10867 -0.00129 0.02160 -0.02179 0.04549 -3.06318 D26 0.04168 -0.00034 0.06692 -0.02542 0.04447 0.08614 D27 -0.03542 0.00031 0.03763 0.00011 0.04006 0.00464 D28 3.11492 0.00126 0.08296 -0.00352 0.03904 -3.12922 D29 3.09835 -0.00012 0.01558 0.00120 0.07096 -3.11387 D30 -0.98703 -0.00050 -0.01943 0.01934 0.01104 -0.97600 D31 0.97461 -0.00244 -0.01332 -0.05532 0.03878 1.01339 D32 -0.03511 0.00076 0.05798 -0.00207 0.06993 0.03482 D33 2.16269 0.00038 0.02296 0.01607 0.01001 2.17269 D34 -2.15885 -0.00157 0.02908 -0.05859 0.03775 -2.12111 D35 2.87198 0.00082 0.04900 0.01120 0.07945 2.95143 D36 -1.36328 0.00083 0.01394 0.01786 0.04653 -1.31675 D37 0.77078 0.00099 0.01879 0.01477 0.03276 0.80354 D38 -1.28976 0.00098 -0.01552 0.05535 0.04838 -1.24138 D39 0.75816 0.00099 -0.05058 0.06200 0.01546 0.77363 D40 2.89222 0.00115 -0.04573 0.05891 0.00169 2.89391 D41 0.88135 0.00238 0.06551 0.03056 0.06392 0.94527 D42 2.92928 0.00238 0.03045 0.03721 0.03100 2.96028 D43 -1.21985 0.00255 0.03531 0.03412 0.01723 -1.20262 D44 -2.86002 -0.00072 -0.37590 0.09410 -0.30824 3.11493 D45 -0.98557 -0.00053 -0.11612 0.06238 -0.09143 -1.07700 D46 1.72905 -0.00955 -0.93772 -0.03217 -0.81745 0.91161 D47 1.33966 -0.00119 -0.33015 0.02561 -0.33425 1.00541 D48 -3.06908 -0.00100 -0.07037 -0.00611 -0.11744 3.09667 D49 -0.35445 -0.01001 -0.89197 -0.10066 -0.84346 -1.19791 D50 -0.86974 -0.00039 -0.36351 0.06234 -0.31075 -1.18049 D51 1.00471 -0.00020 -0.10374 0.03062 -0.09394 0.91077 D52 -2.56385 -0.00922 -0.92533 -0.06393 -0.81996 2.89938 D53 0.23681 0.00046 -0.05938 0.00558 -0.04906 0.18775 D54 2.43173 -0.00122 -0.11958 0.00068 -0.10711 2.32462 D55 -1.79022 -0.00103 -0.14566 0.01244 -0.12478 -1.91500 D56 -1.88938 0.00141 -0.14369 0.05007 -0.10082 -1.99020 D57 0.30554 -0.00027 -0.20389 0.04518 -0.15887 0.14668 D58 2.36678 -0.00008 -0.22997 0.05694 -0.17654 2.19023 D59 2.35508 0.00063 -0.13134 0.02974 -0.10487 2.25022 D60 -1.73318 -0.00106 -0.19154 0.02484 -0.16291 -1.89609 D61 0.32805 -0.00086 -0.21762 0.03660 -0.18059 0.14746 D62 0.10502 -0.00087 0.17969 -0.08594 0.07945 0.18447 D63 -1.74936 -0.00404 -0.16815 -0.06828 -0.27252 -2.02188 D64 2.83266 -0.00859 -0.50637 -0.07880 -0.64485 2.18782 D65 1.91932 0.00175 0.45931 -0.08380 0.39884 2.31816 D66 0.06494 -0.00142 0.11147 -0.06614 0.04686 0.11180 D67 -1.63622 -0.00597 -0.22675 -0.07666 -0.32546 -1.96168 D68 -2.78860 0.00912 0.65767 0.05707 0.78575 -2.00285 D69 1.64020 0.00595 0.30983 0.07473 0.43378 2.07398 D70 -0.06096 0.00140 -0.02839 0.06421 0.06145 0.00050 D71 0.20060 0.00940 0.77117 0.11177 0.72094 0.92154 D72 -2.90550 0.00782 0.79771 0.05400 0.63077 -2.27473 D73 -1.55803 0.00087 0.18528 0.00357 0.23264 -1.32540 D74 1.61905 -0.00072 0.21182 -0.05420 0.14246 1.76151 D75 2.92295 0.00099 -0.03544 0.02448 0.05394 2.97689 D76 -0.18315 -0.00060 -0.00890 -0.03329 -0.03624 -0.21939 D77 -0.23265 -0.00979 -0.85637 -0.07943 -0.77943 -1.01208 D78 2.88672 -0.01190 -0.81579 -0.14042 -0.76362 2.12310 D79 -2.83755 0.00105 0.01457 -0.00234 -0.06961 -2.90717 D80 0.28182 -0.00107 0.05516 -0.06333 -0.05380 0.22802 D81 1.64912 -0.00170 -0.19739 -0.02193 -0.24646 1.40265 D82 -1.51470 -0.00382 -0.15680 -0.08293 -0.23065 -1.74535 D83 0.37455 0.00007 0.04126 -0.00770 0.01354 0.38809 D84 -2.73940 -0.00117 0.06140 -0.05258 -0.05672 -2.79613 D85 -0.41354 0.00068 -0.06158 0.03653 0.00979 -0.40375 D86 2.71120 -0.00093 -0.02872 -0.01069 0.02163 2.73284 Item Value Threshold Converged? Maximum Force 0.014244 0.000450 NO RMS Force 0.003956 0.000300 NO Maximum Displacement 1.458831 0.001800 NO RMS Displacement 0.296490 0.001200 NO Predicted change in Energy=-4.010358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125164 -1.185451 -0.252510 2 1 0 0.986419 -2.283020 -0.260882 3 6 0 0.537716 -0.511089 0.990028 4 1 0 0.057056 -1.143249 1.736102 5 6 0 0.737635 0.821837 1.098561 6 1 0 0.452549 1.450830 1.943563 7 6 0 1.416789 1.469151 -0.091401 8 1 0 1.556063 2.551424 0.115534 9 6 0 2.729985 0.720718 -0.296708 10 1 0 3.210828 0.992063 -1.262319 11 1 0 3.404564 1.087362 0.513932 12 6 0 2.584373 -0.769921 -0.240092 13 1 0 3.096915 -1.313748 -1.063454 14 1 0 3.075337 -1.102548 0.706369 15 6 0 0.596262 1.204988 -1.278379 16 1 0 1.030063 1.690279 -2.231476 17 6 0 0.526126 -0.590388 -1.525246 18 1 0 1.025913 -0.828240 -2.494269 19 6 0 -0.857503 1.540877 -1.235915 20 6 0 -0.981522 -0.676276 -1.541624 21 8 0 -1.492752 2.544391 -0.955104 22 8 0 -1.764470 -1.607705 -1.463361 23 8 0 -1.643111 0.500022 -1.659747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106335 0.000000 3 C 1.530934 2.214915 0.000000 4 H 2.257701 2.480069 1.089627 0.000000 5 C 2.450464 3.398546 1.352198 2.175134 0.000000 6 H 3.496444 4.368779 2.183027 2.632242 1.091299 7 C 2.675427 3.780572 2.421488 3.466017 1.515346 8 H 3.779598 4.882420 3.343763 4.303937 2.151195 9 C 2.492165 3.473291 2.824727 3.840735 2.434433 10 H 3.179823 4.083753 3.805004 4.847305 3.423363 11 H 3.308893 4.219862 3.316704 4.204181 2.743138 12 C 1.517270 2.200762 2.401872 3.229868 2.781389 13 H 2.135859 2.457193 3.377950 4.136101 3.847237 14 H 2.174740 2.587018 2.621031 3.189362 3.053182 15 C 2.654495 3.654274 2.844999 3.859023 2.411770 16 H 3.492159 4.435340 3.932748 4.971649 3.453817 17 C 1.527352 2.162288 2.516550 3.340969 2.987219 18 H 2.272209 2.665701 3.532598 4.351317 3.964125 19 C 3.511540 4.355792 3.333470 4.107777 2.917406 20 C 2.521745 2.845121 2.957132 3.469898 3.488613 21 O 4.610732 5.471026 4.152385 4.821118 3.487028 22 O 3.161399 3.077239 3.538608 3.710827 4.327430 23 O 3.533338 4.076343 3.577661 4.137958 3.657838 6 7 8 9 10 6 H 0.000000 7 C 2.251926 0.000000 8 H 2.402237 1.110646 0.000000 9 C 3.276980 1.525381 2.213486 0.000000 10 H 4.253968 2.194821 2.658633 1.112313 0.000000 11 H 3.300052 2.112686 2.391475 1.116523 1.789325 12 C 3.774222 2.529585 3.495028 1.498804 2.131193 13 H 4.865975 3.392969 4.324788 2.204901 2.317172 14 H 3.863858 3.162412 4.001098 2.109438 2.877757 15 C 3.234502 1.466957 2.162661 2.398118 2.623271 16 H 4.221588 2.185949 2.554741 2.751928 2.486464 17 C 4.025496 2.662872 3.691058 2.843466 3.127444 18 H 5.021679 3.347322 4.302820 3.183144 3.099203 19 C 3.439974 2.547049 2.944982 3.798005 4.105266 20 C 4.327547 3.529574 4.427590 4.156524 4.520748 21 O 3.658189 3.219869 3.231345 4.646588 4.962638 22 O 5.086938 4.633543 5.551324 5.194493 5.617188 23 O 4.275473 3.572381 4.194590 4.585908 4.894975 11 12 13 14 15 11 H 0.000000 12 C 2.165818 0.000000 13 H 2.889312 1.111923 0.000000 14 H 2.222865 1.116904 1.782511 0.000000 15 C 3.333583 2.988460 3.555768 3.925526 0.000000 16 H 3.679542 3.526198 3.828881 4.540259 1.154159 17 C 3.906213 2.433153 2.710251 3.426498 1.813625 18 H 4.286816 2.741079 2.563591 3.810442 2.407697 19 C 4.629563 4.263562 4.880169 5.121268 1.492668 20 C 5.154947 3.797151 4.155558 4.657604 2.469383 21 O 5.316456 5.302722 5.996834 6.076849 2.502497 22 O 6.155647 4.594638 4.886655 5.327911 3.676753 23 O 5.527103 4.636787 5.110105 5.516383 2.378489 16 17 18 19 20 16 H 0.000000 17 C 2.440113 0.000000 18 H 2.532196 1.115960 0.000000 19 C 2.139245 2.557426 3.277717 0.000000 20 C 3.181659 1.510181 2.227200 2.241563 0.000000 21 O 2.953512 3.771971 4.481891 1.220425 3.313315 22 O 4.390457 2.507108 3.075154 3.284492 1.219300 23 O 2.981517 2.431598 3.095867 1.371201 1.354744 21 22 23 21 O 0.000000 22 O 4.191903 0.000000 23 O 2.167620 2.120332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.070917 1.319890 -0.178625 2 1 0 1.070998 2.416661 -0.323788 3 6 0 0.920781 0.536895 -1.485582 4 1 0 0.836606 1.101813 -2.413520 5 6 0 0.986703 -0.810111 -1.387252 6 1 0 0.969374 -1.519663 -2.216209 7 6 0 1.083597 -1.347652 0.026231 8 1 0 1.160853 -2.454955 -0.011825 9 6 0 2.300849 -0.679721 0.657860 10 1 0 2.345182 -0.859559 1.754643 11 1 0 3.182905 -1.197489 0.210070 12 6 0 2.365965 0.797847 0.415033 13 1 0 2.590179 1.403317 1.320299 14 1 0 3.213982 0.967781 -0.291694 15 6 0 -0.086868 -0.871709 0.771518 16 1 0 -0.106464 -1.261178 1.857802 17 6 0 -0.030856 0.940667 0.808842 18 1 0 0.090189 1.263340 1.870255 19 6 0 -1.445617 -1.100155 0.197347 20 6 0 -1.411111 1.140910 0.229666 21 8 0 -2.042223 -2.080955 -0.216815 22 8 0 -1.989562 2.110595 -0.230546 23 8 0 -2.203210 0.042706 0.186578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304878 0.8845392 0.6698491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8980086654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996955 0.030713 -0.070445 -0.013221 Ang= 8.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.116037902680 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9976 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 -0.013633090 0.025513745 0.003983097 2 1 -0.000804049 -0.006911477 0.003381463 3 6 0.005695756 0.004832690 -0.011822110 4 1 -0.001756869 -0.001104892 0.001783244 5 6 -0.001657103 -0.016647172 -0.005911473 6 1 -0.001648113 -0.000479815 0.001386282 7 6 0.000018550 -0.015453604 0.030592053 8 1 0.003788783 0.006650209 -0.003160120 9 6 0.018244535 0.018042793 -0.000147485 10 1 0.000007512 0.005577305 -0.005994960 11 1 0.006700026 -0.001679057 0.003103459 12 6 0.009543837 -0.016717783 0.006052770 13 1 0.005644899 0.002973480 -0.006771085 14 1 -0.000088161 -0.006865338 0.004554355 15 6 -0.009843992 -0.042010340 -0.061168539 16 1 -0.005994070 -0.013640428 0.016809711 17 6 -0.019821384 0.071857033 0.023709648 18 1 -0.004061953 -0.000461262 0.009697622 19 6 0.013430413 0.023189069 0.001846438 20 6 0.024284074 -0.043994514 -0.009936241 21 8 0.001896019 0.012094393 0.002495833 22 8 -0.002644529 -0.029290150 -0.000434283 23 8 -0.027301092 0.024525115 -0.004049678 ------------------------------------------------------------------- Cartesian Forces: Max 0.071857033 RMS 0.017892602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045709061 RMS 0.008886435 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.29D-02 DEPred=-4.01D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.11D+00 DXNew= 2.4000D+00 9.3191D+00 Trust test= 8.20D-01 RLast= 3.11D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00545 0.00756 0.00803 0.00885 Eigenvalues --- 0.01100 0.01448 0.01636 0.02096 0.02291 Eigenvalues --- 0.02588 0.02844 0.03255 0.03551 0.03689 Eigenvalues --- 0.03925 0.04127 0.04450 0.04852 0.05162 Eigenvalues --- 0.05221 0.05975 0.06454 0.06959 0.07043 Eigenvalues --- 0.07429 0.08301 0.08459 0.08701 0.09693 Eigenvalues --- 0.09909 0.10107 0.10327 0.10816 0.13275 Eigenvalues --- 0.14821 0.16204 0.16633 0.18149 0.24090 Eigenvalues --- 0.24815 0.27544 0.28772 0.30108 0.32416 Eigenvalues --- 0.33446 0.35321 0.38327 0.38909 0.39878 Eigenvalues --- 0.39975 0.40451 0.40871 0.41100 0.42110 Eigenvalues --- 0.42852 0.43997 0.45055 0.45603 0.60143 Eigenvalues --- 0.61106 0.93239 1.14046 RFO step: Lambda=-3.60330582D-02 EMin= 8.47639428D-04 Quartic linear search produced a step of -0.28948. Iteration 1 RMS(Cart)= 0.06334188 RMS(Int)= 0.02292881 Iteration 2 RMS(Cart)= 0.01999846 RMS(Int)= 0.01563138 Iteration 3 RMS(Cart)= 0.00069140 RMS(Int)= 0.01562624 Iteration 4 RMS(Cart)= 0.00001415 RMS(Int)= 0.01562623 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.01562623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09067 0.00693 0.00293 0.01236 0.01528 2.10595 R2 2.89305 -0.01581 -0.00784 -0.04580 -0.05179 2.84126 R3 2.86723 0.01495 0.01414 0.01621 0.03797 2.90520 R4 2.88628 0.00265 -0.01118 -0.01277 -0.03009 2.85619 R5 2.05910 0.00264 0.00059 0.00328 0.00387 2.06296 R6 2.55528 -0.01451 -0.00575 -0.02157 -0.02473 2.53055 R7 2.06226 0.00123 0.00119 0.00126 0.00245 2.06471 R8 2.86359 0.00030 0.00278 -0.00208 0.00108 2.86467 R9 2.09882 0.00637 0.00127 0.00724 0.00851 2.10733 R10 2.88255 0.00889 0.00338 -0.00437 0.00676 2.88931 R11 2.77215 0.03339 0.02523 0.05732 0.07207 2.84422 R12 2.10197 0.00657 0.00258 0.00396 0.00654 2.10851 R13 2.10992 0.00575 -0.00053 0.00356 0.00303 2.11295 R14 2.83233 0.00586 0.01886 0.03815 0.07806 2.91039 R15 2.10123 0.00616 0.00014 0.00498 0.00512 2.10635 R16 2.11064 0.00587 0.00274 0.00338 0.00613 2.11677 R17 2.18104 -0.02187 0.02268 -0.02885 -0.00617 2.17488 R18 3.42725 -0.03701 -0.14552 -0.26660 -0.47184 2.95541 R19 2.82073 0.00166 0.00009 0.00027 -0.01080 2.80994 R20 2.10886 -0.01014 0.03475 0.00852 0.04327 2.15213 R21 2.85383 -0.00613 -0.01468 -0.02704 -0.04881 2.80501 R22 2.30627 0.00953 0.00090 -0.00257 -0.00168 2.30459 R23 2.59120 0.02422 0.02143 0.03216 0.08095 2.67215 R24 2.30414 0.02405 0.00079 0.00344 0.00423 2.30837 R25 2.56009 0.04571 0.03773 0.09804 0.16633 2.72643 A1 1.97689 0.00015 -0.01175 -0.00785 -0.02356 1.95333 A2 1.97400 -0.00851 0.01361 -0.03552 -0.01260 1.96140 A3 1.90819 -0.00205 0.01379 0.01987 0.04397 1.95216 A4 1.81497 0.00510 -0.00495 0.05107 0.04812 1.86310 A5 1.93286 -0.00413 -0.01366 -0.02505 -0.03953 1.89333 A6 1.85180 0.01024 0.00127 -0.00274 -0.01772 1.83408 A7 2.05945 0.00130 0.00977 0.01365 0.02135 2.08079 A8 2.02932 -0.00133 -0.01425 -0.02086 -0.03144 1.99788 A9 2.19217 0.00007 0.00455 0.00885 0.01176 2.20393 A10 2.20394 -0.00186 -0.00652 -0.00286 -0.00987 2.19407 A11 2.00900 0.00029 0.00909 -0.00551 0.00418 2.01319 A12 2.07022 0.00157 -0.00257 0.00831 0.00545 2.07567 A13 1.90302 0.00497 -0.00196 0.02146 0.01656 1.91958 A14 1.85661 0.00562 0.00500 0.04018 0.04799 1.90460 A15 1.88366 -0.00856 -0.00268 -0.00558 -0.01184 1.87182 A16 1.97713 -0.01078 0.01270 -0.03562 -0.01554 1.96159 A17 1.97836 -0.00013 -0.00537 0.00148 0.00818 1.98655 A18 1.85904 0.00915 -0.00798 -0.01896 -0.04460 1.81444 A19 1.94906 -0.00067 -0.00378 -0.02298 -0.02478 1.92428 A20 1.83516 0.00720 0.02111 0.03301 0.05348 1.88864 A21 1.98150 -0.01083 -0.01533 -0.03336 -0.04990 1.93160 A22 1.86397 -0.00190 -0.00073 -0.00214 -0.00279 1.86118 A23 1.89379 0.00535 0.00005 0.02930 0.02634 1.92013 A24 1.93677 0.00126 -0.00055 -0.00293 -0.00018 1.93660 A25 1.94497 -0.00394 -0.00432 -0.02222 -0.02850 1.91647 A26 1.87896 0.00535 0.02157 0.02795 0.04847 1.92743 A27 1.92637 -0.00238 -0.01972 -0.01699 -0.03466 1.89171 A28 1.99728 -0.00513 -0.01114 -0.03328 -0.04305 1.95423 A29 1.86032 0.00657 0.00720 0.04033 0.04805 1.90837 A30 1.85376 -0.00046 0.00557 0.00453 0.01014 1.86390 A31 1.96301 0.00451 -0.06955 0.07804 -0.00900 1.95401 A32 1.88602 -0.00527 -0.00149 0.00804 0.02302 1.90904 A33 2.07284 -0.00772 0.13233 -0.20994 -0.03567 2.03717 A34 1.89481 -0.00026 -0.02504 -0.00798 -0.02330 1.87150 A35 1.87019 -0.00146 -0.10234 0.10292 -0.02146 1.84873 A36 1.76091 0.01117 0.01748 0.03231 0.07226 1.83316 A37 1.83081 0.00614 0.04745 0.04852 0.10840 1.93921 A38 2.05430 -0.00107 -0.09076 0.04257 -0.06481 1.98949 A39 1.95889 -0.00704 0.11091 -0.15655 0.00004 1.95893 A40 1.88796 -0.00654 -0.03451 -0.04621 -0.07608 1.81188 A41 1.66733 0.01770 0.04905 0.09072 0.16071 1.82804 A42 2.01038 -0.00392 -0.10660 0.04116 -0.08634 1.92404 A43 2.34413 -0.00646 0.00615 -0.00866 0.01070 2.35484 A44 1.95886 -0.00529 -0.01856 -0.01519 -0.05967 1.89918 A45 1.97912 0.01173 0.01260 0.02271 0.04937 2.02848 A46 2.32376 -0.01256 0.01878 -0.00767 0.02306 2.34682 A47 2.02539 -0.01323 -0.04293 -0.06404 -0.13080 1.89459 A48 1.93403 0.02579 0.02410 0.07178 0.10775 2.04178 A49 1.93088 -0.00932 -0.00754 -0.02009 -0.02639 1.90449 D1 0.00678 -0.00195 0.02685 -0.02323 0.00672 0.01349 D2 3.08044 -0.00134 0.02816 0.00189 0.04034 3.12078 D3 -2.14315 0.00501 0.02010 -0.00945 0.00388 -2.13927 D4 0.93052 0.00561 0.02142 0.01566 0.03749 0.96801 D5 2.15775 -0.00767 0.02664 -0.02200 0.01786 2.17561 D6 -1.05177 -0.00707 0.02796 0.00312 0.05148 -1.00029 D7 3.09304 -0.00262 -0.01734 0.00182 -0.01465 3.07840 D8 0.88949 0.00274 -0.01570 0.03921 0.02555 0.91503 D9 -1.12665 0.00155 -0.02306 0.02707 0.00552 -1.12113 D10 -1.03833 -0.00392 -0.02753 0.00603 -0.01871 -1.05704 D11 3.04129 0.00145 -0.02589 0.04342 0.02148 3.06278 D12 1.02516 0.00025 -0.03325 0.03128 0.00145 1.02661 D13 1.00130 -0.00192 -0.04442 -0.00033 -0.04976 0.95154 D14 -1.20226 0.00345 -0.04279 0.03706 -0.00957 -1.21183 D15 3.06479 0.00225 -0.05015 0.02492 -0.02960 3.03519 D16 3.00071 0.00453 -0.00175 0.04236 0.03159 3.03230 D17 -1.18324 0.00015 -0.06763 0.04614 -0.02794 -1.21118 D18 1.21168 -0.01601 -0.22774 -0.02737 -0.21971 0.99196 D19 0.81056 0.00870 0.01324 0.05574 0.05892 0.86948 D20 2.90979 0.00432 -0.05263 0.05952 -0.00060 2.90919 D21 -0.97848 -0.01185 -0.21274 -0.01398 -0.19238 -1.17086 D22 -1.14830 -0.00072 0.02444 0.00929 0.03028 -1.11802 D23 0.95093 -0.00510 -0.04144 0.01307 -0.02924 0.92169 D24 -2.93734 -0.02127 -0.20155 -0.06044 -0.22102 3.12483 D25 -3.06318 -0.00217 -0.01317 -0.02489 -0.04527 -3.10845 D26 0.08614 -0.00252 -0.01287 -0.01580 -0.02800 0.05814 D27 0.00464 -0.00147 -0.01160 0.00246 -0.00864 -0.00400 D28 -3.12922 -0.00182 -0.01130 0.01156 0.00863 -3.12060 D29 -3.11387 0.00090 -0.02054 -0.00247 -0.03288 3.13644 D30 -0.97600 -0.00588 -0.00320 -0.00909 -0.01145 -0.98745 D31 1.01339 0.00337 -0.01123 -0.01401 -0.04562 0.96777 D32 0.03482 0.00059 -0.02024 0.00593 -0.01679 0.01803 D33 2.17269 -0.00619 -0.00290 -0.00070 0.00464 2.17733 D34 -2.12111 0.00307 -0.01093 -0.00561 -0.02953 -2.15064 D35 2.95143 -0.00159 -0.02300 0.01045 -0.01599 2.93544 D36 -1.31675 -0.00007 -0.01347 0.01547 -0.00162 -1.31837 D37 0.80354 0.00003 -0.00948 0.01469 0.00350 0.80704 D38 -1.24138 0.00197 -0.01401 0.04281 0.02786 -1.21352 D39 0.77363 0.00349 -0.00448 0.04783 0.04223 0.81585 D40 2.89391 0.00359 -0.00049 0.04705 0.04735 2.94126 D41 0.94527 0.00134 -0.01850 0.00694 -0.00262 0.94265 D42 2.96028 0.00285 -0.00897 0.01196 0.01175 2.97203 D43 -1.20262 0.00296 -0.00499 0.01119 0.01687 -1.18575 D44 3.11493 0.00176 0.08923 -0.00573 0.09409 -3.07417 D45 -1.07700 0.00070 0.02647 0.03752 0.07469 -1.00232 D46 0.91161 0.00652 0.23663 -0.04090 0.16313 1.07473 D47 1.00541 0.00154 0.09676 -0.02984 0.07629 1.08170 D48 3.09667 0.00048 0.03400 0.01341 0.05689 -3.12963 D49 -1.19791 0.00631 0.24416 -0.06501 0.14533 -1.05258 D50 -1.18049 0.00866 0.08996 0.02868 0.12237 -1.05812 D51 0.91077 0.00760 0.02719 0.07193 0.10296 1.01373 D52 2.89938 0.01343 0.23736 -0.00649 0.19140 3.09078 D53 0.18775 -0.00221 0.01420 -0.03423 -0.01915 0.16860 D54 2.32462 -0.00206 0.03100 -0.03959 -0.00836 2.31626 D55 -1.91500 -0.00119 0.03612 -0.02613 0.01019 -1.90482 D56 -1.99020 0.00227 0.02919 -0.00299 0.02797 -1.96223 D57 0.14668 0.00242 0.04599 -0.00835 0.03875 0.18543 D58 2.19023 0.00329 0.05110 0.00511 0.05730 2.24753 D59 2.25022 0.00065 0.03036 -0.01633 0.01535 2.26557 D60 -1.89609 0.00080 0.04716 -0.02169 0.02614 -1.86996 D61 0.14746 0.00167 0.05228 -0.00823 0.04469 0.19215 D62 0.18447 -0.00326 -0.02300 -0.05573 -0.07764 0.10683 D63 -2.02188 -0.00194 0.07889 -0.10958 -0.01693 -2.03881 D64 2.18782 -0.00333 0.18667 -0.17989 0.03789 2.22571 D65 2.31816 -0.00113 -0.11545 0.03897 -0.08892 2.22924 D66 0.11180 0.00019 -0.01357 -0.01488 -0.02820 0.08360 D67 -1.96168 -0.00120 0.09421 -0.08519 0.02662 -1.93507 D68 -2.00285 0.00211 -0.22746 0.16479 -0.08972 -2.09257 D69 2.07398 0.00342 -0.12557 0.11094 -0.02901 2.04497 D70 0.00050 0.00203 -0.01779 0.04063 0.02581 0.02630 D71 0.92154 0.00011 -0.20870 0.08852 -0.07972 0.84182 D72 -2.27473 -0.00006 -0.18259 0.06022 -0.06774 -2.34247 D73 -1.32540 0.00158 -0.06734 0.05575 -0.02101 -1.34641 D74 1.76151 0.00141 -0.04124 0.02745 -0.00902 1.75249 D75 2.97689 -0.00232 -0.01561 0.01556 -0.01758 2.95931 D76 -0.21939 -0.00250 0.01049 -0.01274 -0.00559 -0.22498 D77 -1.01208 0.00924 0.22563 -0.03162 0.15557 -0.85652 D78 2.12310 0.00917 0.22105 -0.01596 0.15930 2.28240 D79 -2.90717 -0.00407 0.02015 -0.08989 -0.05519 -2.96236 D80 0.22802 -0.00414 0.01557 -0.07422 -0.05146 0.17655 D81 1.40265 -0.00516 0.07135 -0.09960 -0.02102 1.38163 D82 -1.74535 -0.00523 0.06677 -0.08393 -0.01729 -1.76264 D83 0.38809 -0.00338 -0.00392 -0.04158 -0.04035 0.34775 D84 -2.79613 -0.00400 0.01642 -0.06441 -0.03142 -2.82754 D85 -0.40375 0.00701 -0.00283 0.09201 0.07410 -0.32965 D86 2.73284 0.00685 -0.00626 0.10406 0.07696 2.80980 Item Value Threshold Converged? Maximum Force 0.045709 0.000450 NO RMS Force 0.008886 0.000300 NO Maximum Displacement 0.358773 0.001800 NO RMS Displacement 0.074747 0.001200 NO Predicted change in Energy=-4.190682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095181 -1.147569 -0.217829 2 1 0 0.930600 -2.249321 -0.249361 3 6 0 0.536728 -0.532332 1.035251 4 1 0 0.056017 -1.174474 1.775737 5 6 0 0.729006 0.788932 1.137779 6 1 0 0.426352 1.413873 1.981352 7 6 0 1.400501 1.441459 -0.054408 8 1 0 1.511086 2.536866 0.122835 9 6 0 2.742127 0.754721 -0.311596 10 1 0 3.153117 1.068040 -1.300471 11 1 0 3.468431 1.105677 0.462688 12 6 0 2.586370 -0.776839 -0.266820 13 1 0 3.082160 -1.271920 -1.133705 14 1 0 3.079509 -1.173028 0.657612 15 6 0 0.580028 1.102106 -1.269716 16 1 0 1.059181 1.500424 -2.237349 17 6 0 0.477637 -0.452221 -1.409279 18 1 0 1.001617 -0.671699 -2.396334 19 6 0 -0.826621 1.583984 -1.282662 20 6 0 -0.976460 -0.725761 -1.527892 21 8 0 -1.374060 2.649462 -1.053885 22 8 0 -1.661756 -1.736648 -1.502858 23 8 0 -1.666352 0.528575 -1.707485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114423 0.000000 3 C 1.503528 2.180233 0.000000 4 H 2.248308 2.453816 1.091673 0.000000 5 C 2.392027 3.346009 1.339112 2.171375 0.000000 6 H 3.441615 4.318488 2.166795 2.622778 1.092596 7 C 2.612086 3.725677 2.414396 3.464126 1.515917 8 H 3.723451 4.835605 3.346916 4.315478 2.167264 9 C 2.517922 3.508528 2.886916 3.910746 2.480829 10 H 3.211875 4.129079 3.855162 4.907540 3.449532 11 H 3.342536 4.266570 3.406726 4.309032 2.839106 12 C 1.537363 2.215870 2.440533 3.276101 2.806125 13 H 2.191434 2.523210 3.424994 4.199034 3.865758 14 H 2.169010 2.568816 2.649308 3.223617 3.099146 15 C 2.536314 3.520808 2.825975 3.838253 2.432345 16 H 3.330409 4.246082 3.887797 4.926081 3.465072 17 C 1.511431 2.186356 2.446557 3.292984 2.844495 18 H 2.231835 2.665225 3.465735 4.307332 3.833759 19 C 3.505506 4.341632 3.422022 4.212119 2.985066 20 C 2.487143 2.755495 2.982760 3.490174 3.508377 21 O 4.605821 5.473280 4.259039 4.967331 3.562001 22 O 3.098227 2.924790 3.567311 3.743790 4.366607 23 O 3.557330 4.072713 3.674464 4.242613 3.728411 6 7 8 9 10 6 H 0.000000 7 C 2.257000 0.000000 8 H 2.427313 1.115150 0.000000 9 C 3.324892 1.528959 2.209124 0.000000 10 H 4.280795 2.182608 2.622882 1.115775 0.000000 11 H 3.414026 2.157887 2.448469 1.118126 1.791527 12 C 3.810404 2.524332 3.505525 1.540111 2.189342 13 H 4.895956 3.369760 4.307437 2.213314 2.346968 14 H 3.934919 3.187723 4.063157 2.183897 2.976893 15 C 3.269596 1.505094 2.205584 2.390260 2.573498 16 H 4.266779 2.210250 2.617040 2.664001 2.334365 17 C 3.870571 2.504671 3.514261 2.790973 3.079159 18 H 4.883101 3.179490 4.111041 3.067601 2.975997 19 C 3.500381 2.547350 2.889339 3.790330 4.013081 20 C 4.342891 3.538069 4.422388 4.183191 4.508087 21 O 3.739095 3.186913 3.117919 4.591735 4.801774 22 O 5.140593 4.644974 5.565314 5.198096 5.575862 23 O 4.332514 3.601611 4.180839 4.629722 4.866617 11 12 13 14 15 11 H 0.000000 12 C 2.203199 0.000000 13 H 2.889749 1.114631 0.000000 14 H 2.319861 1.120145 1.794047 0.000000 15 C 3.368102 2.926029 3.451835 3.890788 0.000000 16 H 3.640126 3.376569 3.605047 4.428303 1.150895 17 C 3.856963 2.420195 2.744337 3.400196 1.563936 18 H 4.173517 2.656563 2.506623 3.727673 2.143219 19 C 4.660740 4.272461 4.843237 5.159809 1.486954 20 C 5.203233 3.779771 4.114131 4.628969 2.414624 21 O 5.304054 5.295660 5.936456 6.113504 2.501870 22 O 6.185549 4.527206 4.780898 5.240695 3.624704 23 O 5.604346 4.676031 5.110711 5.568871 2.359407 16 17 18 19 20 16 H 0.000000 17 C 2.199253 0.000000 18 H 2.178694 1.138859 0.000000 19 C 2.115339 2.421415 3.109794 0.000000 20 C 3.098881 1.484349 2.160995 2.327555 0.000000 21 O 2.939649 3.629811 4.298386 1.219538 3.431457 22 O 4.292041 2.497101 3.004325 3.431113 1.221536 23 O 2.941730 2.376463 3.005533 1.414040 1.442762 21 22 23 21 O 0.000000 22 O 4.418405 0.000000 23 O 2.238479 2.274452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.050936 1.285809 -0.154272 2 1 0 1.024542 2.395651 -0.251700 3 6 0 0.971964 0.603002 -1.491484 4 1 0 0.912344 1.209800 -2.397017 5 6 0 1.024998 -0.733894 -1.435647 6 1 0 1.012400 -1.409066 -2.294571 7 6 0 1.074959 -1.323668 -0.040055 8 1 0 1.111687 -2.436718 -0.097773 9 6 0 2.273555 -0.739400 0.708085 10 1 0 2.210580 -0.989488 1.793647 11 1 0 3.200530 -1.229535 0.319894 12 6 0 2.338737 0.788031 0.521947 13 1 0 2.501236 1.319303 1.488252 14 1 0 3.206434 1.044609 -0.138352 15 6 0 -0.116102 -0.792931 0.711609 16 1 0 -0.119153 -1.135528 1.810325 17 6 0 -0.073763 0.770430 0.713978 18 1 0 0.032105 1.037901 1.815909 19 6 0 -1.457027 -1.141609 0.171816 20 6 0 -1.407216 1.185087 0.210731 21 8 0 -1.993007 -2.170415 -0.204425 22 8 0 -1.894568 2.246521 -0.147034 23 8 0 -2.259794 0.022384 0.157852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932325 0.8951854 0.6670428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6573070647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.014107 0.007454 0.001684 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.147506760736 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9969 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 0.012016009 0.002629497 0.004969856 2 1 0.000473510 -0.002148155 -0.001147303 3 6 0.003134186 -0.003743974 0.000786463 4 1 -0.000907675 -0.000552744 0.001363746 5 6 0.003427362 0.007535132 -0.002507744 6 1 -0.000216860 0.000849159 0.000717683 7 6 -0.000566834 -0.006635003 0.016475951 8 1 0.000562739 0.002060343 -0.003704029 9 6 0.009459363 -0.009304856 0.008308275 10 1 -0.000044433 0.000589352 -0.002672618 11 1 0.001652480 -0.002769630 0.001527786 12 6 0.004315364 0.005904094 0.008130642 13 1 -0.000260626 0.002010872 -0.003056082 14 1 0.000638492 0.000006315 0.000346354 15 6 0.005524903 0.000451370 -0.025885695 16 1 -0.002746174 -0.000786275 0.014035713 17 6 0.006444334 0.011913606 -0.019084875 18 1 -0.004079075 -0.009783239 0.009920004 19 6 -0.019718453 -0.013721383 -0.008126614 20 6 -0.029070049 0.022732672 -0.010427450 21 8 0.000276247 -0.002135585 -0.002452437 22 8 0.003313401 0.013681723 -0.003370332 23 8 0.006371789 -0.018783292 0.015852706 ------------------------------------------------------------------- Cartesian Forces: Max 0.029070049 RMS 0.009058332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028535175 RMS 0.005157101 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.15D-02 DEPred=-4.19D-02 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 4.0363D+00 2.7218D+00 Trust test= 7.51D-01 RLast= 9.07D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00587 0.00762 0.00842 0.00998 Eigenvalues --- 0.01106 0.01458 0.01669 0.02100 0.02402 Eigenvalues --- 0.02700 0.02999 0.03449 0.03573 0.03691 Eigenvalues --- 0.03961 0.04155 0.04445 0.05051 0.05184 Eigenvalues --- 0.05799 0.05970 0.06469 0.07009 0.07076 Eigenvalues --- 0.07435 0.08392 0.08534 0.08711 0.09578 Eigenvalues --- 0.09911 0.09965 0.10744 0.12210 0.13421 Eigenvalues --- 0.14511 0.16341 0.17378 0.18294 0.24108 Eigenvalues --- 0.24923 0.27843 0.28722 0.31070 0.32747 Eigenvalues --- 0.33527 0.35501 0.38143 0.39191 0.39960 Eigenvalues --- 0.40300 0.40626 0.41097 0.41219 0.42583 Eigenvalues --- 0.42941 0.44269 0.45193 0.45736 0.58920 Eigenvalues --- 0.60924 0.93468 1.15096 RFO step: Lambda=-1.56107702D-02 EMin= 1.69725765D-03 Quartic linear search produced a step of -0.12884. Iteration 1 RMS(Cart)= 0.06291639 RMS(Int)= 0.00192814 Iteration 2 RMS(Cart)= 0.00237774 RMS(Int)= 0.00080199 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00080198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10595 0.00209 -0.00197 0.00871 0.00674 2.11269 R2 2.84126 0.00009 0.00667 -0.01505 -0.00879 2.83247 R3 2.90520 0.00487 -0.00489 0.00265 -0.00204 2.90315 R4 2.85619 0.01929 0.00388 0.03103 0.03536 2.89155 R5 2.06296 0.00165 -0.00050 0.00386 0.00336 2.06632 R6 2.53055 0.00068 0.00319 0.00547 0.00825 2.53881 R7 2.06471 0.00110 -0.00032 0.00205 0.00173 2.06644 R8 2.86467 -0.00667 -0.00014 -0.02662 -0.02670 2.83797 R9 2.10733 0.00149 -0.00110 0.00527 0.00418 2.11151 R10 2.88931 0.01062 -0.00087 0.02219 0.02091 2.91023 R11 2.84422 0.02070 -0.00929 0.07355 0.06426 2.90847 R12 2.10851 0.00252 -0.00084 0.00447 0.00362 2.11213 R13 2.11295 0.00126 -0.00039 0.00172 0.00133 2.11429 R14 2.91039 -0.00697 -0.01006 -0.01770 -0.02806 2.88233 R15 2.10635 0.00137 -0.00066 0.00583 0.00517 2.11152 R16 2.11677 0.00056 -0.00079 0.00020 -0.00059 2.11618 R17 2.17488 -0.01322 0.00079 -0.05416 -0.05336 2.12152 R18 2.95541 -0.00774 0.06079 -0.02597 0.03631 2.99172 R19 2.80994 0.01540 0.00139 0.04653 0.04813 2.85807 R20 2.15213 -0.00859 -0.00558 -0.02235 -0.02793 2.12421 R21 2.80501 0.01914 0.00629 0.03904 0.04545 2.85046 R22 2.30459 -0.00245 0.00022 0.00445 0.00466 2.30925 R23 2.67215 -0.01029 -0.01043 0.00073 -0.01023 2.66192 R24 2.30837 -0.01325 -0.00054 0.00455 0.00401 2.31238 R25 2.72643 -0.02854 -0.02143 -0.07359 -0.09569 2.63074 A1 1.95333 0.00029 0.00304 0.00259 0.00562 1.95895 A2 1.96140 0.00000 0.00162 -0.02264 -0.02101 1.94040 A3 1.95216 -0.00285 -0.00567 -0.01976 -0.02543 1.92672 A4 1.86310 -0.00381 -0.00620 0.01280 0.00631 1.86940 A5 1.89333 0.00130 0.00509 -0.00313 0.00157 1.89490 A6 1.83408 0.00535 0.00228 0.03354 0.03608 1.87016 A7 2.08079 0.00045 -0.00275 0.01157 0.00896 2.08976 A8 1.99788 0.00018 0.00405 -0.00884 -0.00504 1.99284 A9 2.20393 -0.00058 -0.00151 -0.00225 -0.00363 2.20030 A10 2.19407 0.00052 0.00127 -0.00040 0.00077 2.19484 A11 2.01319 -0.00053 -0.00054 -0.01108 -0.01145 2.00174 A12 2.07567 0.00000 -0.00070 0.01162 0.01083 2.08650 A13 1.91958 -0.00036 -0.00213 0.02877 0.02678 1.94636 A14 1.90460 -0.00279 -0.00618 0.01034 0.00411 1.90871 A15 1.87182 0.00238 0.00153 0.01968 0.02124 1.89306 A16 1.96159 0.00036 0.00200 -0.02233 -0.02045 1.94114 A17 1.98655 -0.00250 -0.00105 -0.04131 -0.04250 1.94405 A18 1.81444 0.00306 0.00575 0.00647 0.01170 1.82615 A19 1.92428 -0.00033 0.00319 -0.02735 -0.02403 1.90025 A20 1.88864 0.00228 -0.00689 0.02509 0.01838 1.90702 A21 1.93160 -0.00098 0.00643 -0.00691 -0.00092 1.93068 A22 1.86118 0.00048 0.00036 0.01328 0.01369 1.87486 A23 1.92013 -0.00091 -0.00339 0.00787 0.00471 1.92484 A24 1.93660 -0.00043 0.00002 -0.01142 -0.01147 1.92512 A25 1.91647 0.00041 0.00367 -0.01238 -0.00852 1.90795 A26 1.92743 -0.00015 -0.00624 0.00729 0.00079 1.92822 A27 1.89171 0.00068 0.00447 -0.00531 -0.00098 1.89072 A28 1.95423 -0.00155 0.00555 -0.02497 -0.01959 1.93463 A29 1.90837 -0.00016 -0.00619 0.02499 0.01876 1.92714 A30 1.86390 0.00085 -0.00131 0.01193 0.01067 1.87457 A31 1.95401 -0.00358 0.00116 -0.06214 -0.06044 1.89357 A32 1.90904 -0.00060 -0.00297 -0.02628 -0.02809 1.88095 A33 2.03717 0.00676 0.00460 0.08823 0.09271 2.12988 A34 1.87150 0.00266 0.00300 0.04891 0.05065 1.92215 A35 1.84873 0.00096 0.00276 -0.01409 -0.00992 1.83881 A36 1.83316 -0.00648 -0.00931 -0.03274 -0.04122 1.79194 A37 1.93921 -0.00279 -0.01397 0.00162 -0.01400 1.92522 A38 1.98949 -0.00621 0.00835 -0.10559 -0.09525 1.89425 A39 1.95893 0.01027 -0.00001 0.13604 0.13904 2.09798 A40 1.81188 0.00642 0.00980 0.03606 0.04372 1.85560 A41 1.82804 -0.00692 -0.02071 0.01523 -0.00844 1.81960 A42 1.92404 -0.00132 0.01112 -0.08205 -0.06764 1.85640 A43 2.35484 -0.00203 -0.00138 -0.02938 -0.03034 2.32449 A44 1.89918 0.00676 0.00769 0.02641 0.03330 1.93248 A45 2.02848 -0.00469 -0.00636 0.00289 -0.00310 2.02538 A46 2.34682 0.00113 -0.00297 -0.03063 -0.03318 2.31364 A47 1.89459 0.00997 0.01685 0.02068 0.03668 1.93127 A48 2.04178 -0.01111 -0.01388 0.00995 -0.00351 2.03827 A49 1.90449 -0.00222 0.00340 0.00645 0.00795 1.91245 D1 0.01349 0.00015 -0.00087 -0.00529 -0.00621 0.00729 D2 3.12078 0.00150 -0.00520 0.00898 0.00383 3.12461 D3 -2.13927 0.00255 -0.00050 0.01259 0.01219 -2.12708 D4 0.96801 0.00390 -0.00483 0.02686 0.02223 0.99024 D5 2.17561 -0.00236 -0.00230 -0.03087 -0.03360 2.14201 D6 -1.00029 -0.00101 -0.00663 -0.01661 -0.02356 -1.02385 D7 3.07840 0.00043 0.00189 -0.00116 0.00082 3.07922 D8 0.91503 0.00222 -0.00329 0.03407 0.03072 0.94576 D9 -1.12113 0.00089 -0.00071 0.01873 0.01798 -1.10315 D10 -1.05704 -0.00182 0.00241 -0.00332 -0.00102 -1.05806 D11 3.06278 -0.00003 -0.00277 0.03192 0.02889 3.09166 D12 1.02661 -0.00136 -0.00019 0.01657 0.01614 1.04275 D13 0.95154 0.00043 0.00641 0.01413 0.02094 0.97247 D14 -1.21183 0.00222 0.00123 0.04936 0.05084 -1.16099 D15 3.03519 0.00089 0.00381 0.03402 0.03810 3.07329 D16 3.03230 -0.00046 -0.00407 0.04263 0.03861 3.07091 D17 -1.21118 0.00171 0.00360 0.02031 0.02532 -1.18586 D18 0.99196 0.00347 0.02831 -0.06468 -0.03781 0.95416 D19 0.86948 0.00017 -0.00759 0.05484 0.04724 0.91672 D20 2.90919 0.00234 0.00008 0.03252 0.03395 2.94314 D21 -1.17086 0.00410 0.02479 -0.05247 -0.02917 -1.20003 D22 -1.11802 0.00136 -0.00390 0.02532 0.02113 -1.09688 D23 0.92169 0.00353 0.00377 0.00301 0.00784 0.92954 D24 3.12483 0.00530 0.02848 -0.08198 -0.05528 3.06955 D25 -3.10845 -0.00140 0.00583 -0.01225 -0.00668 -3.11512 D26 0.05814 -0.00109 0.00361 -0.01898 -0.01556 0.04258 D27 -0.00400 0.00009 0.00111 0.00350 0.00440 0.00040 D28 -3.12060 0.00040 -0.00111 -0.00323 -0.00449 -3.12509 D29 3.13644 -0.00077 0.00424 0.00425 0.00846 -3.13829 D30 -0.98745 -0.00243 0.00148 0.00219 0.00343 -0.98402 D31 0.96777 0.00099 0.00588 0.02444 0.03007 0.99784 D32 0.01803 -0.00050 0.00216 -0.00184 0.00030 0.01833 D33 2.17733 -0.00215 -0.00060 -0.00390 -0.00473 2.17259 D34 -2.15064 0.00127 0.00380 0.01835 0.02191 -2.12873 D35 2.93544 0.00193 0.00206 0.00800 0.01018 2.94562 D36 -1.31837 0.00364 0.00021 0.02331 0.02362 -1.29475 D37 0.80704 0.00397 -0.00045 0.02115 0.02079 0.82782 D38 -1.21352 -0.00026 -0.00359 0.03694 0.03330 -1.18022 D39 0.81585 0.00145 -0.00544 0.05225 0.04674 0.86260 D40 2.94126 0.00178 -0.00610 0.05010 0.04391 2.98517 D41 0.94265 -0.00109 0.00034 -0.02207 -0.02196 0.92069 D42 2.97203 0.00061 -0.00151 -0.00677 -0.00852 2.96351 D43 -1.18575 0.00094 -0.00217 -0.00892 -0.01135 -1.19710 D44 -3.07417 -0.00096 -0.01212 0.01534 0.00166 -3.07251 D45 -1.00232 -0.00027 -0.00962 0.02043 0.01074 -0.99158 D46 1.07473 -0.00461 -0.02102 0.01738 -0.00369 1.07104 D47 1.08170 -0.00060 -0.00983 -0.00869 -0.01948 1.06223 D48 -3.12963 0.00009 -0.00733 -0.00359 -0.01040 -3.14003 D49 -1.05258 -0.00425 -0.01872 -0.00664 -0.02483 -1.07741 D50 -1.05812 -0.00169 -0.01577 0.03835 0.02138 -1.03674 D51 1.01373 -0.00100 -0.01327 0.04344 0.03045 1.04418 D52 3.09078 -0.00534 -0.02466 0.04039 0.01602 3.10680 D53 0.16860 -0.00046 0.00247 -0.01665 -0.01421 0.15440 D54 2.31626 -0.00144 0.00108 -0.03345 -0.03226 2.28400 D55 -1.90482 -0.00143 -0.00131 -0.01786 -0.01918 -1.92400 D56 -1.96223 0.00123 -0.00360 0.01710 0.01344 -1.94880 D57 0.18543 0.00025 -0.00499 0.00030 -0.00462 0.18081 D58 2.24753 0.00026 -0.00738 0.01589 0.00847 2.25600 D59 2.26557 0.00148 -0.00198 0.00280 0.00070 2.26627 D60 -1.86996 0.00050 -0.00337 -0.01401 -0.01736 -1.88731 D61 0.19215 0.00050 -0.00576 0.00159 -0.00427 0.18787 D62 0.10683 -0.00208 0.01000 -0.06016 -0.04914 0.05770 D63 -2.03881 0.00293 0.00218 0.04350 0.04607 -1.99274 D64 2.22571 0.00452 -0.00488 0.11358 0.10709 2.33279 D65 2.22924 -0.00515 0.01146 -0.12099 -0.10892 2.12033 D66 0.08360 -0.00015 0.00363 -0.01732 -0.01371 0.06989 D67 -1.93507 0.00145 -0.00343 0.05275 0.04731 -1.88776 D68 -2.09257 -0.00584 0.01156 -0.13103 -0.11886 -2.21143 D69 2.04497 -0.00084 0.00374 -0.02736 -0.02366 2.02131 D70 0.02630 0.00075 -0.00333 0.04271 0.03736 0.06366 D71 0.84182 0.00141 0.01027 0.02927 0.03964 0.88146 D72 -2.34247 0.00276 0.00873 0.02708 0.03547 -2.30700 D73 -1.34641 0.00059 0.00271 0.06071 0.06288 -1.28353 D74 1.75249 0.00194 0.00116 0.05852 0.05871 1.81120 D75 2.95931 -0.00003 0.00226 0.02575 0.02775 2.98707 D76 -0.22498 0.00132 0.00072 0.02356 0.02358 -0.20139 D77 -0.85652 -0.00140 -0.02004 -0.00369 -0.02173 -0.87825 D78 2.28240 -0.00369 -0.02052 -0.00366 -0.02213 2.26027 D79 -2.96236 0.00071 0.00711 -0.08983 -0.08377 -3.04613 D80 0.17655 -0.00158 0.00663 -0.08981 -0.08417 0.09239 D81 1.38163 -0.00265 0.00271 -0.10396 -0.10164 1.27999 D82 -1.76264 -0.00494 0.00223 -0.10393 -0.10204 -1.86468 D83 0.34775 -0.00218 0.00520 -0.07894 -0.07419 0.27355 D84 -2.82754 -0.00111 0.00405 -0.08171 -0.07853 -2.90607 D85 -0.32965 0.00266 -0.00955 0.11197 0.10307 -0.22658 D86 2.80980 0.00084 -0.00992 0.11191 0.10267 2.91247 Item Value Threshold Converged? Maximum Force 0.028535 0.000450 NO RMS Force 0.005157 0.000300 NO Maximum Displacement 0.361598 0.001800 NO RMS Displacement 0.062603 0.001200 NO Predicted change in Energy=-1.047164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117976 -1.132538 -0.177819 2 1 0 0.966574 -2.239523 -0.217339 3 6 0 0.593212 -0.533163 1.091829 4 1 0 0.134671 -1.177666 1.846805 5 6 0 0.773796 0.794547 1.189365 6 1 0 0.486494 1.417623 2.040838 7 6 0 1.412141 1.430769 -0.011929 8 1 0 1.540095 2.532057 0.126955 9 6 0 2.761010 0.744461 -0.296907 10 1 0 3.130891 1.075803 -1.298225 11 1 0 3.511634 1.075542 0.463840 12 6 0 2.609023 -0.772873 -0.264894 13 1 0 3.071151 -1.237959 -1.169684 14 1 0 3.126947 -1.198517 0.632104 15 6 0 0.548054 1.117429 -1.246431 16 1 0 1.062166 1.530310 -2.155044 17 6 0 0.420900 -0.456490 -1.360347 18 1 0 0.955421 -0.748991 -2.304959 19 6 0 -0.889196 1.575220 -1.356761 20 6 0 -1.047366 -0.693265 -1.612149 21 8 0 -1.436570 2.656784 -1.202176 22 8 0 -1.719182 -1.712708 -1.694207 23 8 0 -1.719445 0.515455 -1.771264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117989 0.000000 3 C 1.498878 2.182884 0.000000 4 H 2.251228 2.465825 1.093450 0.000000 5 C 2.387742 3.349860 1.343480 2.174933 0.000000 6 H 3.438682 4.324877 2.171998 2.626205 1.093513 7 C 2.585459 3.702940 2.397072 3.448297 1.501789 8 H 3.701395 4.818240 3.350096 4.323788 2.175975 9 C 2.497373 3.482886 2.874067 3.897144 2.482042 10 H 3.191224 4.104140 3.839394 4.893534 3.438475 11 H 3.319178 4.234499 3.391089 4.288754 2.846243 12 C 1.536281 2.202490 2.441649 3.278040 2.817753 13 H 2.193126 2.517803 3.428026 4.210197 3.869630 14 H 2.167093 2.544102 2.659672 3.229497 3.133714 15 C 2.555209 3.536002 2.862508 3.873816 2.467451 16 H 3.317121 4.239749 3.875567 4.920180 3.436506 17 C 1.530140 2.187106 2.459418 3.299674 2.861934 18 H 2.167546 2.565144 3.422856 4.253767 3.824369 19 C 3.570798 4.392543 3.555054 4.346207 3.139706 20 C 2.634193 2.896958 3.166801 3.687305 3.657691 21 O 4.683373 5.542457 4.422470 5.144714 3.751415 22 O 3.268868 3.109978 3.807951 4.032593 4.562484 23 O 3.647727 4.149613 3.826916 4.403956 3.880653 6 7 8 9 10 6 H 0.000000 7 C 2.251854 0.000000 8 H 2.452546 1.117361 0.000000 9 C 3.330408 1.540026 2.205853 0.000000 10 H 4.273057 2.175927 2.585042 1.117693 0.000000 11 H 3.428616 2.181837 2.474246 1.118832 1.802732 12 C 3.823584 2.520427 3.495527 1.525263 2.181220 13 H 4.903062 3.348854 4.270647 2.188131 2.318100 14 H 3.975011 3.204447 4.085395 2.184522 2.983072 15 C 3.301521 1.539098 2.207149 2.436776 2.583692 16 H 4.236687 2.173783 2.537604 2.637480 2.284806 17 C 3.883898 2.522407 3.520807 2.837130 3.113813 18 H 4.878530 3.196550 4.125690 3.085908 3.012649 19 C 3.668929 2.669380 3.003066 3.890688 4.051412 20 C 4.489197 3.622348 4.485771 4.277926 4.548184 21 O 3.968732 3.321891 3.262313 4.700657 4.834297 22 O 5.349257 4.745176 5.653101 5.297382 5.608548 23 O 4.495798 3.706736 4.277209 4.722357 4.905457 11 12 13 14 15 11 H 0.000000 12 C 2.182291 0.000000 13 H 2.866132 1.117369 0.000000 14 H 2.312496 1.119832 1.803083 0.000000 15 C 3.421928 2.963823 3.452501 3.942485 0.000000 16 H 3.614590 3.357094 3.559532 4.413389 1.122658 17 C 3.902233 2.467387 2.769635 3.441389 1.583151 18 H 4.186812 2.626183 2.450358 3.680209 2.184022 19 C 4.788692 4.352384 4.861412 5.270541 1.512426 20 C 5.312522 3.897513 4.177876 4.766218 2.440845 21 O 5.455333 5.385895 5.957318 6.249289 2.512032 22 O 6.308165 4.653986 4.842293 5.400100 3.653839 23 O 5.716080 4.760732 5.136747 5.674627 2.404032 16 17 18 19 20 16 H 0.000000 17 C 2.233862 0.000000 18 H 2.286718 1.124082 0.000000 19 C 2.108811 2.417480 3.115067 0.000000 20 C 3.112739 1.508400 2.119963 2.288289 0.000000 21 O 2.901824 3.628731 4.305468 1.222005 3.397409 22 O 4.297142 2.503896 2.907794 3.407817 1.223656 23 O 2.985728 2.386337 3.006420 1.408626 1.392125 21 22 23 21 O 0.000000 22 O 4.406180 0.000000 23 O 2.233645 2.229495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.099689 1.276996 -0.168927 2 1 0 1.071417 2.390234 -0.267934 3 6 0 1.119657 0.589356 -1.500612 4 1 0 1.113028 1.184025 -2.418195 5 6 0 1.174599 -0.750986 -1.427096 6 1 0 1.220862 -1.436219 -2.278028 7 6 0 1.147353 -1.304354 -0.031241 8 1 0 1.198807 -2.420529 -0.031780 9 6 0 2.303150 -0.693482 0.782791 10 1 0 2.158023 -0.945425 1.862004 11 1 0 3.268539 -1.156194 0.457664 12 6 0 2.351649 0.819379 0.594844 13 1 0 2.420339 1.340558 1.580829 14 1 0 3.253849 1.110240 -0.001359 15 6 0 -0.128495 -0.801683 0.667585 16 1 0 -0.113522 -1.154759 1.733170 17 6 0 -0.115328 0.780625 0.617634 18 1 0 -0.018814 1.129421 1.681864 19 6 0 -1.510448 -1.138337 0.153483 20 6 0 -1.508973 1.149859 0.174133 21 8 0 -2.052469 -2.186794 -0.163135 22 8 0 -2.030000 2.219049 -0.113438 23 8 0 -2.313735 0.017045 0.089848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3041520 0.8423109 0.6384796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2894363537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.004536 0.012346 -0.006176 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.152694072613 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9968 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 -0.009017348 -0.002014237 -0.002935176 2 1 -0.000237217 -0.000533724 -0.000174628 3 6 0.001138508 0.000992363 0.002998757 4 1 -0.000169803 0.000032810 0.000197331 5 6 0.000009055 0.000396984 -0.001216800 6 1 -0.000105993 0.000355075 0.000085972 7 6 -0.009616827 0.000248861 -0.003469388 8 1 -0.000126281 0.000358825 -0.001348701 9 6 0.000858673 0.000753795 0.005044909 10 1 0.001350510 0.000374236 -0.001212375 11 1 -0.000368266 -0.000127712 0.000642514 12 6 -0.001633030 0.001722725 0.000571904 13 1 -0.000617232 0.000204507 -0.001086442 14 1 0.000529959 0.000180665 0.000028215 15 6 -0.004409055 -0.018992839 -0.000951320 16 1 0.001349264 0.000051661 -0.000809815 17 6 0.009985404 0.018316686 -0.013098764 18 1 0.000596110 -0.004564738 -0.000916942 19 6 0.001987477 0.003340590 0.005467137 20 6 0.003590401 -0.009019559 0.010434774 21 8 0.002092559 -0.007806173 -0.002983232 22 8 0.003430378 0.007995972 -0.002645752 23 8 -0.000617243 0.007733225 0.007377821 ------------------------------------------------------------------- Cartesian Forces: Max 0.018992839 RMS 0.005085778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013827377 RMS 0.002517608 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.19D-03 DEPred=-1.05D-02 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.03D-01 DXMaxT set to 2.72D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00575 0.00705 0.00854 0.01100 Eigenvalues --- 0.01316 0.01467 0.01780 0.02105 0.02484 Eigenvalues --- 0.02844 0.03118 0.03554 0.03574 0.03823 Eigenvalues --- 0.04158 0.04176 0.04527 0.05052 0.05228 Eigenvalues --- 0.05934 0.06459 0.06570 0.07054 0.07136 Eigenvalues --- 0.07389 0.08395 0.08475 0.08779 0.09303 Eigenvalues --- 0.09919 0.09990 0.11055 0.12785 0.14022 Eigenvalues --- 0.14971 0.16354 0.17780 0.19420 0.24135 Eigenvalues --- 0.24921 0.27700 0.28447 0.31062 0.33038 Eigenvalues --- 0.33527 0.35361 0.37648 0.38984 0.39957 Eigenvalues --- 0.40107 0.40504 0.40955 0.41105 0.42282 Eigenvalues --- 0.42853 0.43848 0.45029 0.46266 0.56726 Eigenvalues --- 0.60983 0.93390 1.12346 RFO step: Lambda=-9.92105502D-03 EMin= 1.53957350D-03 Quartic linear search produced a step of -0.28124. Iteration 1 RMS(Cart)= 0.07804940 RMS(Int)= 0.00420908 Iteration 2 RMS(Cart)= 0.00705531 RMS(Int)= 0.00087156 Iteration 3 RMS(Cart)= 0.00003083 RMS(Int)= 0.00087123 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11269 0.00057 -0.00190 0.00042 -0.00148 2.11122 R2 2.83247 0.00197 0.00247 0.03229 0.03507 2.86753 R3 2.90315 -0.00034 0.00058 -0.00809 -0.00823 2.89492 R4 2.89155 -0.00365 -0.00994 0.03160 0.02112 2.91267 R5 2.06632 0.00019 -0.00094 -0.00052 -0.00147 2.06485 R6 2.53881 -0.00134 -0.00232 -0.00061 -0.00245 2.53636 R7 2.06644 0.00030 -0.00049 0.00041 -0.00008 2.06636 R8 2.83797 -0.00144 0.00751 -0.03233 -0.02471 2.81326 R9 2.11151 0.00017 -0.00117 0.00053 -0.00065 2.11086 R10 2.91023 -0.00021 -0.00588 0.01716 0.01114 2.92136 R11 2.90847 -0.00584 -0.01807 0.00125 -0.01578 2.89269 R12 2.11213 0.00164 -0.00102 0.00216 0.00114 2.11327 R13 2.11429 0.00015 -0.00038 -0.00220 -0.00258 2.11171 R14 2.88233 -0.00012 0.00789 -0.01759 -0.01095 2.87138 R15 2.11152 0.00054 -0.00145 0.00081 -0.00065 2.11087 R16 2.11618 0.00020 0.00017 -0.00165 -0.00149 2.11469 R17 2.12152 0.00129 0.01501 -0.02842 -0.01341 2.10810 R18 2.99172 -0.01383 -0.01021 -0.12227 -0.13039 2.86133 R19 2.85807 -0.00624 -0.01354 0.01698 0.00449 2.86256 R20 2.12421 0.00224 0.00785 -0.01172 -0.00387 2.12034 R21 2.85046 -0.00578 -0.01278 0.03973 0.02653 2.87699 R22 2.30925 -0.00822 -0.00131 0.00898 0.00767 2.31692 R23 2.66192 -0.00719 0.00288 -0.02395 -0.02169 2.64023 R24 2.31238 -0.00837 -0.00113 0.00192 0.00080 2.31317 R25 2.63074 0.00258 0.02691 -0.04024 -0.01482 2.61592 A1 1.95895 -0.00028 -0.00158 -0.01653 -0.01783 1.94111 A2 1.94040 0.00077 0.00591 0.01255 0.01777 1.95817 A3 1.92672 0.00128 0.00715 -0.00375 0.00329 1.93001 A4 1.86940 -0.00036 -0.00177 -0.00226 -0.00341 1.86599 A5 1.89490 -0.00090 -0.00044 -0.01033 -0.01129 1.88361 A6 1.87016 -0.00061 -0.01015 0.02166 0.01154 1.88170 A7 2.08976 0.00061 -0.00252 -0.00198 -0.00434 2.08542 A8 1.99284 -0.00088 0.00142 0.00785 0.00881 2.00165 A9 2.20030 0.00031 0.00102 -0.00540 -0.00421 2.19609 A10 2.19484 0.00035 -0.00022 0.01297 0.01304 2.20788 A11 2.00174 -0.00031 0.00322 -0.02604 -0.02338 1.97836 A12 2.08650 -0.00006 -0.00304 0.01317 0.01040 2.09689 A13 1.94636 -0.00015 -0.00753 0.01010 0.00306 1.94942 A14 1.90871 0.00043 -0.00116 0.00544 0.00428 1.91299 A15 1.89306 -0.00077 -0.00597 0.03251 0.02605 1.91911 A16 1.94114 -0.00046 0.00575 0.00177 0.00653 1.94767 A17 1.94405 0.00068 0.01195 -0.01914 -0.00784 1.93621 A18 1.82615 0.00029 -0.00329 -0.03208 -0.03378 1.79236 A19 1.90025 0.00048 0.00676 -0.01269 -0.00592 1.89433 A20 1.90702 0.00036 -0.00517 0.01132 0.00586 1.91288 A21 1.93068 -0.00108 0.00026 0.00277 0.00331 1.93399 A22 1.87486 -0.00017 -0.00385 0.00781 0.00401 1.87887 A23 1.92484 -0.00119 -0.00132 -0.01112 -0.01278 1.91206 A24 1.92512 0.00161 0.00323 0.00202 0.00539 1.93051 A25 1.90795 -0.00030 0.00240 -0.01265 -0.01071 1.89723 A26 1.92822 0.00011 -0.00022 -0.00063 -0.00074 1.92748 A27 1.89072 0.00012 0.00028 0.00698 0.00748 1.89821 A28 1.93463 -0.00057 0.00551 0.00230 0.00778 1.94242 A29 1.92714 0.00047 -0.00528 -0.00010 -0.00505 1.92209 A30 1.87457 0.00021 -0.00300 0.00457 0.00146 1.87603 A31 1.89357 0.00183 0.01700 0.04573 0.06333 1.95690 A32 1.88095 0.00275 0.00790 0.04235 0.04865 1.92960 A33 2.12988 -0.00808 -0.02607 -0.20757 -0.23246 1.89741 A34 1.92215 -0.00222 -0.01424 0.01183 -0.00715 1.91500 A35 1.83881 0.00257 0.00279 0.08024 0.08276 1.92158 A36 1.79194 0.00318 0.01159 0.03786 0.04776 1.83970 A37 1.92522 0.00185 0.00394 -0.01704 -0.01426 1.91095 A38 1.89425 0.00176 0.02679 -0.00426 0.02306 1.91730 A39 2.09798 -0.00739 -0.03911 -0.01612 -0.05808 2.03990 A40 1.85560 0.00069 -0.01230 0.04391 0.03227 1.88787 A41 1.81960 0.00046 0.00237 -0.03067 -0.02913 1.79047 A42 1.85640 0.00339 0.01902 0.03341 0.05257 1.90897 A43 2.32449 0.00253 0.00853 0.00247 0.01022 2.33472 A44 1.93248 -0.00021 -0.00936 -0.00357 -0.01145 1.92103 A45 2.02538 -0.00230 0.00087 0.00084 0.00097 2.02635 A46 2.31364 0.00292 0.00933 -0.00289 0.00627 2.31991 A47 1.93127 -0.00112 -0.01032 0.04079 0.02980 1.96106 A48 2.03827 -0.00180 0.00099 -0.03802 -0.03715 2.00112 A49 1.91245 -0.00184 -0.00224 -0.01954 -0.02295 1.88949 D1 0.00729 0.00033 0.00175 0.01432 0.01615 0.02343 D2 3.12461 0.00191 -0.00108 0.03406 0.03261 -3.12596 D3 -2.12708 -0.00021 -0.00343 0.01049 0.00738 -2.11970 D4 0.99024 0.00137 -0.00625 0.03023 0.02384 1.01409 D5 2.14201 0.00114 0.00945 -0.00846 0.00130 2.14331 D6 -1.02385 0.00272 0.00663 0.01129 0.01776 -1.00609 D7 3.07922 -0.00024 -0.00023 0.03576 0.03521 3.11443 D8 0.94576 0.00060 -0.00864 0.04168 0.03305 0.97881 D9 -1.10315 0.00022 -0.00506 0.03238 0.02724 -1.07591 D10 -1.05806 -0.00035 0.00029 0.02157 0.02178 -1.03629 D11 3.09166 0.00050 -0.00812 0.02748 0.01962 3.11128 D12 1.04275 0.00011 -0.00454 0.01818 0.01381 1.05656 D13 0.97247 -0.00187 -0.00589 0.01923 0.01269 0.98517 D14 -1.16099 -0.00102 -0.01430 0.02514 0.01053 -1.15045 D15 3.07329 -0.00141 -0.01072 0.01584 0.00472 3.07802 D16 3.07091 -0.00139 -0.01086 0.02201 0.01104 3.08194 D17 -1.18586 0.00148 -0.00712 0.06288 0.05541 -1.13045 D18 0.95416 0.00211 0.01063 0.09305 0.10303 1.05718 D19 0.91672 -0.00127 -0.01329 0.05196 0.03847 0.95519 D20 2.94314 0.00160 -0.00955 0.09283 0.08285 3.02599 D21 -1.20003 0.00222 0.00820 0.12300 0.13046 -1.06957 D22 -1.09688 -0.00008 -0.00594 0.04855 0.04222 -1.05467 D23 0.92954 0.00279 -0.00221 0.08942 0.08659 1.01613 D24 3.06955 0.00341 0.01555 0.11959 0.13421 -3.07943 D25 -3.11512 -0.00150 0.00188 -0.01879 -0.01594 -3.13106 D26 0.04258 -0.00062 0.00438 -0.02599 -0.02097 0.02160 D27 0.00040 0.00020 -0.00124 0.00250 0.00176 0.00216 D28 -3.12509 0.00108 0.00126 -0.00470 -0.00328 -3.12837 D29 -3.13829 -0.00100 -0.00238 -0.01342 -0.01487 3.13002 D30 -0.98402 -0.00139 -0.00096 -0.00045 -0.00136 -0.98538 D31 0.99784 -0.00123 -0.00846 -0.01829 -0.02530 0.97255 D32 0.01833 -0.00019 -0.00008 -0.02017 -0.01961 -0.00128 D33 2.17259 -0.00058 0.00133 -0.00720 -0.00610 2.16650 D34 -2.12873 -0.00042 -0.00616 -0.02503 -0.03003 -2.15876 D35 2.94562 0.00036 -0.00286 0.03279 0.03003 2.97565 D36 -1.29475 0.00064 -0.00664 0.04133 0.03476 -1.25999 D37 0.82782 0.00220 -0.00585 0.05306 0.04757 0.87540 D38 -1.18022 0.00015 -0.00937 0.05062 0.04149 -1.13873 D39 0.86260 0.00043 -0.01315 0.05916 0.04621 0.90881 D40 2.98517 0.00199 -0.01235 0.07090 0.05903 3.04420 D41 0.92069 0.00090 0.00618 0.00932 0.01556 0.93625 D42 2.96351 0.00118 0.00240 0.01786 0.02029 2.98379 D43 -1.19710 0.00274 0.00319 0.02959 0.03310 -1.16400 D44 -3.07251 -0.00076 -0.00047 -0.01063 -0.01119 -3.08370 D45 -0.99158 -0.00085 -0.00302 0.05265 0.05088 -0.94069 D46 1.07104 0.00028 0.00104 -0.00316 -0.00018 1.07086 D47 1.06223 -0.00049 0.00548 -0.03308 -0.02791 1.03432 D48 -3.14003 -0.00058 0.00293 0.03020 0.03417 -3.10587 D49 -1.07741 0.00055 0.00698 -0.02561 -0.01690 -1.09431 D50 -1.03674 -0.00047 -0.00601 -0.00561 -0.01193 -1.04867 D51 1.04418 -0.00056 -0.00856 0.05766 0.05015 1.09433 D52 3.10680 0.00057 -0.00451 0.00185 -0.00091 3.10589 D53 0.15440 -0.00079 0.00400 -0.03461 -0.03029 0.12411 D54 2.28400 -0.00123 0.00907 -0.04235 -0.03335 2.25065 D55 -1.92400 -0.00103 0.00539 -0.03527 -0.02983 -1.95383 D56 -1.94880 0.00008 -0.00378 -0.01326 -0.01676 -1.96556 D57 0.18081 -0.00036 0.00130 -0.02101 -0.01982 0.16099 D58 2.25600 -0.00016 -0.00238 -0.01392 -0.01631 2.23969 D59 2.26627 0.00002 -0.00020 -0.01725 -0.01707 2.24919 D60 -1.88731 -0.00042 0.00488 -0.02499 -0.02013 -1.90745 D61 0.18787 -0.00022 0.00120 -0.01791 -0.01662 0.17125 D62 0.05770 0.00077 0.01382 -0.09515 -0.08181 -0.02411 D63 -1.99274 -0.00268 -0.01296 -0.10619 -0.12034 -2.11308 D64 2.33279 -0.00693 -0.03012 -0.14781 -0.17912 2.15367 D65 2.12033 0.00333 0.03063 -0.00861 0.02278 2.14311 D66 0.06989 -0.00012 0.00386 -0.01965 -0.01574 0.05415 D67 -1.88776 -0.00436 -0.01330 -0.06127 -0.07453 -1.96229 D68 -2.21143 0.00692 0.03343 0.10532 0.13989 -2.07154 D69 2.02131 0.00347 0.00665 0.09428 0.10137 2.12268 D70 0.06366 -0.00077 -0.01051 0.05266 0.04258 0.10624 D71 0.88146 -0.00045 -0.01115 0.06253 0.04937 0.93083 D72 -2.30700 -0.00018 -0.00998 0.05513 0.04263 -2.26437 D73 -1.28353 0.00067 -0.01768 0.07957 0.06439 -1.21914 D74 1.81120 0.00094 -0.01651 0.07217 0.05765 1.86884 D75 2.98707 0.00085 -0.00781 0.02060 0.01286 2.99992 D76 -0.20139 0.00112 -0.00663 0.01320 0.00612 -0.19528 D77 -0.87825 -0.00213 0.00611 -0.11569 -0.10865 -0.98690 D78 2.26027 -0.00257 0.00622 -0.16619 -0.15979 2.10047 D79 -3.04613 0.00015 0.02356 -0.05440 -0.03104 -3.07716 D80 0.09239 -0.00028 0.02367 -0.10490 -0.08218 0.01021 D81 1.27999 -0.00215 0.02859 -0.10358 -0.07509 1.20490 D82 -1.86468 -0.00258 0.02870 -0.15408 -0.12623 -1.99091 D83 0.27355 -0.00212 0.02087 -0.09106 -0.06910 0.20446 D84 -2.90607 -0.00178 0.02209 -0.09699 -0.07417 -2.98024 D85 -0.22658 0.00137 -0.02899 0.12120 0.09264 -0.13394 D86 2.91247 0.00102 -0.02888 0.07958 0.05150 2.96397 Item Value Threshold Converged? Maximum Force 0.013827 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.429849 0.001800 NO RMS Displacement 0.082464 0.001200 NO Predicted change in Energy=-8.027764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149924 -1.139418 -0.225666 2 1 0 0.999903 -2.246291 -0.247537 3 6 0 0.566393 -0.530955 1.036028 4 1 0 0.100146 -1.180721 1.780577 5 6 0 0.691842 0.802375 1.125215 6 1 0 0.351037 1.434032 1.950163 7 6 0 1.358049 1.412843 -0.057899 8 1 0 1.437284 2.522750 0.039859 9 6 0 2.743523 0.759828 -0.267417 10 1 0 3.152339 1.101054 -1.250789 11 1 0 3.445621 1.106168 0.529982 12 6 0 2.632557 -0.755569 -0.261080 13 1 0 3.129869 -1.202436 -1.155919 14 1 0 3.134584 -1.174643 0.646999 15 6 0 0.608252 1.028436 -1.335875 16 1 0 1.111650 1.418579 -2.251762 17 6 0 0.461941 -0.475394 -1.434553 18 1 0 0.952945 -0.813016 -2.385282 19 6 0 -0.805521 1.565567 -1.250110 20 6 0 -1.045213 -0.655025 -1.553034 21 8 0 -1.279507 2.675045 -1.031873 22 8 0 -1.765381 -1.643489 -1.604625 23 8 0 -1.721840 0.552588 -1.543798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117208 0.000000 3 C 1.517434 2.185829 0.000000 4 H 2.264674 2.461351 1.092673 0.000000 5 C 2.409415 3.357635 1.342185 2.170777 0.000000 6 H 3.463394 4.335400 2.177888 2.632230 1.093471 7 C 2.566223 3.681507 2.366801 3.418902 1.488712 8 H 3.683009 4.797671 3.328050 4.305082 2.166419 9 C 2.479604 3.475249 2.846925 3.866193 2.480046 10 H 3.174942 4.104171 3.818390 4.869451 3.433460 11 H 3.299073 4.221972 3.350553 4.240996 2.833707 12 C 1.531926 2.210881 2.449892 3.280583 2.848750 13 H 2.188499 2.539990 3.439030 4.219325 3.894460 14 H 2.168332 2.550586 2.676057 3.239267 3.178723 15 C 2.495108 3.472997 2.838904 3.853676 2.472864 16 H 3.263416 4.178598 3.861030 4.902985 3.458312 17 C 1.541316 2.198747 2.473412 3.311411 2.870185 18 H 2.193007 2.574187 3.454611 4.268120 3.873145 19 C 3.491446 4.335317 3.391751 4.188960 2.909763 20 C 2.610588 2.901543 3.052197 3.563869 3.509187 21 O 4.593717 5.480005 4.238160 4.967922 3.470755 22 O 3.264141 3.138766 3.694313 3.892805 4.412734 23 O 3.584325 4.113624 3.614634 4.168388 3.607199 6 7 8 9 10 6 H 0.000000 7 C 2.246517 0.000000 8 H 2.452449 1.117017 0.000000 9 C 3.331097 1.545919 2.215530 0.000000 10 H 4.266645 2.177079 2.574568 1.118296 0.000000 11 H 3.420652 2.190345 2.506061 1.117470 1.804767 12 C 3.858663 2.523423 3.502373 1.519468 2.167198 13 H 4.931594 3.344351 4.262833 2.188420 2.305553 14 H 4.031322 3.216838 4.113412 2.175147 2.963227 15 C 3.320951 1.530747 2.193834 2.402735 2.546545 16 H 4.270240 2.207664 2.564519 2.652280 2.295034 17 C 3.887739 2.502724 3.480524 2.844924 3.123652 18 H 4.920122 3.245808 4.152496 3.188316 3.128589 19 C 3.405389 2.475020 2.758694 3.769696 3.985025 20 C 4.311156 3.505307 4.335707 4.243718 4.560111 21 O 3.618194 3.081961 2.924510 4.520755 4.708145 22 O 5.156247 4.635660 5.506264 5.281503 5.642844 23 O 4.157106 3.526138 4.045933 4.648824 4.913684 11 12 13 14 15 11 H 0.000000 12 C 2.180118 0.000000 13 H 2.876041 1.117026 0.000000 14 H 2.304893 1.119045 1.803139 0.000000 15 C 3.396781 2.904423 3.371606 3.894573 0.000000 16 H 3.644602 3.317062 3.484796 4.384049 1.115559 17 C 3.906799 2.483367 2.779221 3.459022 1.514150 18 H 4.288993 2.708622 2.530213 3.753006 2.147327 19 C 4.631628 4.264532 4.812277 5.160640 1.514800 20 C 5.254365 3.899391 4.229500 4.751932 2.369630 21 O 5.218008 5.259989 5.873062 6.092858 2.523366 22 O 6.266714 4.683522 4.935518 5.412882 3.584068 23 O 5.595504 4.724131 5.173939 5.600694 2.387257 16 17 18 19 20 16 H 0.000000 17 C 2.162658 0.000000 18 H 2.241212 1.122033 0.000000 19 C 2.168054 2.409565 3.168355 0.000000 20 C 3.072477 1.522439 2.170308 2.253940 0.000000 21 O 2.963861 3.622163 4.356849 1.226064 3.378738 22 O 4.251160 2.520780 2.947611 3.368242 1.224077 23 O 3.046280 2.416109 3.118885 1.397147 1.384283 21 22 23 21 O 0.000000 22 O 4.383362 0.000000 23 O 2.227678 2.197351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.078471 1.296401 -0.160976 2 1 0 1.051472 2.406282 -0.285831 3 6 0 0.976441 0.590449 -1.500314 4 1 0 0.913010 1.182172 -2.416707 5 6 0 0.983202 -0.749848 -1.429466 6 1 0 0.928635 -1.445973 -2.270959 7 6 0 1.061021 -1.266694 -0.035523 8 1 0 1.052889 -2.383346 -0.008129 9 6 0 2.313838 -0.689590 0.662520 10 1 0 2.263986 -0.944627 1.750204 11 1 0 3.231394 -1.170428 0.243447 12 6 0 2.377367 0.819435 0.496419 13 1 0 2.527580 1.329658 1.478690 14 1 0 3.237745 1.098426 -0.162501 15 6 0 -0.084959 -0.690681 0.800014 16 1 0 -0.027148 -1.008229 1.867859 17 6 0 -0.096235 0.821118 0.716423 18 1 0 0.014538 1.229776 1.755503 19 6 0 -1.399857 -1.137032 0.194677 20 6 0 -1.499911 1.114661 0.205204 21 8 0 -1.865780 -2.229368 -0.110202 22 8 0 -2.071943 2.149142 -0.112590 23 8 0 -2.243572 -0.037653 0.017111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3193665 0.8836233 0.6665564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0526729111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.005146 -0.015704 -0.008128 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.153192394225 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9968 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 -0.015609593 -0.000365764 0.006668806 2 1 0.000813014 -0.000151070 -0.001024175 3 6 0.001860781 -0.007776862 -0.003720745 4 1 0.000130173 -0.000989186 0.000084244 5 6 -0.001154534 -0.005242898 0.000748961 6 1 0.000040792 -0.000136262 0.000310079 7 6 0.021364803 0.004252364 -0.008438487 8 1 0.000884774 0.001084578 -0.001028406 9 6 0.004631867 0.006655170 0.006070773 10 1 0.001871794 0.001792053 -0.000672336 11 1 -0.000048151 0.000094050 0.000985493 12 6 -0.004174010 -0.000778935 0.001119138 13 1 -0.000270141 0.000312406 -0.001319768 14 1 0.000408246 -0.000974843 0.000462762 15 6 -0.010528986 0.027609188 0.011148909 16 1 0.001410518 0.006586636 -0.001033986 17 6 -0.003224591 -0.013891713 -0.005591410 18 1 -0.001627618 -0.007046262 0.000139163 19 6 -0.007565841 0.019160455 -0.011448493 20 6 0.001063370 -0.028335452 0.007852285 21 8 0.005996325 -0.013627168 -0.002349177 22 8 0.006159140 0.001575112 -0.003648032 23 8 -0.002432131 0.010194402 0.004684400 ------------------------------------------------------------------- Cartesian Forces: Max 0.028335452 RMS 0.007843536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027908188 RMS 0.004259182 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.98D-04 DEPred=-8.03D-03 R= 6.21D-02 Trust test= 6.21D-02 RLast= 6.33D-01 DXMaxT set to 1.36D+00 ITU= -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00557 0.00847 0.00891 0.01092 Eigenvalues --- 0.01447 0.01498 0.02068 0.02154 0.02501 Eigenvalues --- 0.02992 0.03356 0.03560 0.03647 0.03944 Eigenvalues --- 0.04113 0.04435 0.04551 0.05027 0.05230 Eigenvalues --- 0.05909 0.06459 0.06757 0.07054 0.07204 Eigenvalues --- 0.07907 0.08316 0.08473 0.08642 0.09226 Eigenvalues --- 0.09915 0.09942 0.10576 0.13209 0.14130 Eigenvalues --- 0.14545 0.16672 0.18216 0.19487 0.24085 Eigenvalues --- 0.25461 0.28126 0.29727 0.30712 0.32630 Eigenvalues --- 0.33434 0.35555 0.37553 0.39059 0.39957 Eigenvalues --- 0.40262 0.40541 0.41083 0.41147 0.42249 Eigenvalues --- 0.42852 0.44684 0.45106 0.48678 0.56777 Eigenvalues --- 0.61344 0.93564 1.10260 RFO step: Lambda=-1.34903833D-02 EMin= 1.44513201D-03 Quartic linear search produced a step of -0.46602. Iteration 1 RMS(Cart)= 0.08969604 RMS(Int)= 0.00754860 Iteration 2 RMS(Cart)= 0.01380973 RMS(Int)= 0.00231449 Iteration 3 RMS(Cart)= 0.00011265 RMS(Int)= 0.00231214 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00231214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11122 0.00006 0.00069 0.00223 0.00292 2.11413 R2 2.86753 -0.00910 -0.01634 -0.03899 -0.05497 2.81256 R3 2.89492 0.00411 0.00384 0.03663 0.04089 2.93581 R4 2.91267 -0.00358 -0.00984 -0.01275 -0.02216 2.89050 R5 2.06485 0.00059 0.00068 0.00339 0.00407 2.06892 R6 2.53636 0.00442 0.00114 -0.00289 -0.00023 2.53613 R7 2.06636 0.00014 0.00004 0.00328 0.00332 2.06968 R8 2.81326 0.00892 0.01152 0.03233 0.04470 2.85796 R9 2.11086 0.00105 0.00030 0.00297 0.00328 2.11413 R10 2.92136 -0.00130 -0.00519 -0.02651 -0.03218 2.88918 R11 2.89269 0.00775 0.00735 0.03897 0.04471 2.93740 R12 2.11327 0.00182 -0.00053 0.00927 0.00874 2.12201 R13 2.11171 0.00070 0.00120 0.00028 0.00148 2.11320 R14 2.87138 0.00857 0.00510 0.01074 0.01589 2.88727 R15 2.11087 0.00081 0.00030 0.00530 0.00561 2.11648 R16 2.11469 0.00092 0.00069 0.00082 0.00152 2.11620 R17 2.10810 0.00379 0.00625 -0.01796 -0.01171 2.09639 R18 2.86133 0.02791 0.06077 0.00318 0.05993 2.92126 R19 2.86256 0.00161 -0.00209 0.02268 0.01802 2.88058 R20 2.12034 0.00129 0.00180 -0.01325 -0.01145 2.10889 R21 2.87699 -0.00568 -0.01236 -0.02304 -0.03415 2.84284 R22 2.31692 -0.01507 -0.00357 -0.01558 -0.01915 2.29777 R23 2.64023 0.00592 0.01011 -0.07816 -0.06699 2.57324 R24 2.31317 -0.00474 -0.00037 -0.02381 -0.02418 2.28899 R25 2.61592 0.01668 0.00691 0.03889 0.04918 2.66510 A1 1.94111 0.00032 0.00831 0.01529 0.02335 1.96446 A2 1.95817 0.00161 -0.00828 0.01497 0.00641 1.96458 A3 1.93001 -0.00254 -0.00153 0.00510 0.00328 1.93329 A4 1.86599 -0.00387 0.00159 -0.03346 -0.03078 1.83521 A5 1.88361 0.00423 0.00526 0.04565 0.04899 1.93260 A6 1.88170 0.00036 -0.00538 -0.04908 -0.05477 1.82693 A7 2.08542 -0.00034 0.00202 0.02046 0.02294 2.10835 A8 2.00165 -0.00086 -0.00410 -0.03368 -0.03862 1.96303 A9 2.19609 0.00120 0.00196 0.01322 0.01561 2.21170 A10 2.20788 -0.00288 -0.00608 -0.02489 -0.03074 2.17714 A11 1.97836 0.00523 0.01090 0.04675 0.05713 2.03550 A12 2.09689 -0.00234 -0.00485 -0.02190 -0.02648 2.07041 A13 1.94942 0.00364 -0.00143 0.01712 0.01514 1.96457 A14 1.91299 -0.00430 -0.00199 -0.03049 -0.03037 1.88262 A15 1.91911 -0.00539 -0.01214 -0.02992 -0.04451 1.87460 A16 1.94767 -0.00091 -0.00304 0.00703 0.00376 1.95142 A17 1.93621 -0.00076 0.00365 -0.03512 -0.03088 1.90533 A18 1.79236 0.00774 0.01574 0.07393 0.08963 1.88200 A19 1.89433 0.00056 0.00276 -0.01072 -0.00767 1.88666 A20 1.91288 0.00213 -0.00273 0.03430 0.03149 1.94438 A21 1.93399 -0.00488 -0.00154 -0.04259 -0.04465 1.88934 A22 1.87887 -0.00111 -0.00187 0.00710 0.00507 1.88394 A23 1.91206 0.00252 0.00595 0.02191 0.02732 1.93938 A24 1.93051 0.00090 -0.00251 -0.00853 -0.01015 1.92036 A25 1.89723 0.00716 0.00499 0.04863 0.05374 1.95098 A26 1.92748 -0.00132 0.00034 -0.01273 -0.01158 1.91590 A27 1.89821 -0.00333 -0.00349 -0.01116 -0.01528 1.88292 A28 1.94242 -0.00269 -0.00363 -0.04595 -0.05010 1.89232 A29 1.92209 -0.00134 0.00235 0.00116 0.00403 1.92612 A30 1.87603 0.00133 -0.00068 0.01977 0.01893 1.89496 A31 1.95690 -0.00248 -0.02951 0.03254 -0.00125 1.95565 A32 1.92960 -0.00503 -0.02267 -0.04358 -0.06561 1.86399 A33 1.89741 0.01014 0.10833 -0.00235 0.10137 1.99878 A34 1.91500 0.00374 0.00333 -0.01320 -0.00481 1.91019 A35 1.92158 -0.00253 -0.03857 0.08065 0.03925 1.96083 A36 1.83970 -0.00388 -0.02226 -0.05856 -0.07991 1.75979 A37 1.91095 -0.00005 0.00665 0.05010 0.05253 1.96348 A38 1.91730 0.00022 -0.01075 0.07405 0.05997 1.97727 A39 2.03990 -0.00445 0.02707 -0.33227 -0.29667 1.74323 A40 1.88787 0.00160 -0.01504 0.04682 0.02669 1.91456 A41 1.79047 0.00497 0.01357 0.06256 0.07011 1.86058 A42 1.90897 -0.00160 -0.02450 0.11963 0.08844 1.99741 A43 2.33472 0.00027 -0.00476 -0.02029 -0.02457 2.31015 A44 1.92103 -0.00095 0.00533 0.06295 0.05989 1.98092 A45 2.02635 0.00089 -0.00045 -0.03723 -0.03688 1.98947 A46 2.31991 -0.00102 -0.00292 0.04608 0.04192 2.36182 A47 1.96106 -0.00670 -0.01389 -0.04267 -0.05910 1.90197 A48 2.00112 0.00786 0.01731 0.00036 0.01671 2.01783 A49 1.88949 0.00720 0.01070 0.01298 0.02265 1.91215 D1 0.02343 -0.00123 -0.00752 -0.00057 -0.00932 0.01411 D2 -3.12596 -0.00209 -0.01520 0.00031 -0.01591 3.14131 D3 -2.11970 -0.00087 -0.00344 -0.00641 -0.01085 -2.13055 D4 1.01409 -0.00172 -0.01111 -0.00552 -0.01743 0.99665 D5 2.14331 -0.00142 -0.00060 0.04497 0.04537 2.18868 D6 -1.00609 -0.00227 -0.00828 0.04586 0.03879 -0.96730 D7 3.11443 -0.00021 -0.01641 -0.02642 -0.04402 3.07041 D8 0.97881 -0.00072 -0.01540 0.00691 -0.00891 0.96990 D9 -1.07591 0.00043 -0.01270 -0.00303 -0.01617 -1.09207 D10 -1.03629 -0.00143 -0.01015 -0.02072 -0.03191 -1.06819 D11 3.11128 -0.00194 -0.00914 0.01261 0.00320 3.11448 D12 1.05656 -0.00079 -0.00644 0.00267 -0.00405 1.05251 D13 0.98517 0.00171 -0.00592 -0.00883 -0.01582 0.96935 D14 -1.15045 0.00119 -0.00491 0.02450 0.01929 -1.13116 D15 3.07802 0.00234 -0.00220 0.01456 0.01204 3.09005 D16 3.08194 0.00102 -0.00514 -0.02987 -0.03811 3.04383 D17 -1.13045 0.00307 -0.02582 0.10207 0.07504 -1.05540 D18 1.05718 -0.00251 -0.04801 0.06545 0.01947 1.07665 D19 0.95519 -0.00054 -0.01793 -0.08119 -0.10355 0.85164 D20 3.02599 0.00152 -0.03861 0.05075 0.00960 3.03559 D21 -1.06957 -0.00407 -0.06080 0.01413 -0.04597 -1.11554 D22 -1.05467 0.00165 -0.01968 -0.04034 -0.06293 -1.11759 D23 1.01613 0.00371 -0.04035 0.09160 0.05023 1.06636 D24 -3.07943 -0.00187 -0.06254 0.05498 -0.00535 -3.08477 D25 -3.13106 -0.00050 0.00743 -0.01200 -0.00557 -3.13663 D26 0.02160 -0.00137 0.00977 -0.00763 0.00153 0.02314 D27 0.00216 -0.00143 -0.00082 -0.01103 -0.01261 -0.01046 D28 -3.12837 -0.00230 0.00153 -0.00666 -0.00551 -3.13388 D29 3.13002 -0.00020 0.00693 -0.03691 -0.03130 3.09872 D30 -0.98538 -0.00193 0.00063 -0.03792 -0.03800 -1.02338 D31 0.97255 0.00209 0.01179 0.01772 0.02848 1.00103 D32 -0.00128 -0.00100 0.00914 -0.03278 -0.02458 -0.02586 D33 2.16650 -0.00273 0.00284 -0.03380 -0.03127 2.13522 D34 -2.15876 0.00129 0.01400 0.02184 0.03521 -2.12355 D35 2.97565 -0.00160 -0.01400 0.00264 -0.01254 2.96311 D36 -1.25999 -0.00142 -0.01620 0.02427 0.00703 -1.25296 D37 0.87540 -0.00208 -0.02217 0.00849 -0.01467 0.86073 D38 -1.13873 -0.00067 -0.01933 0.00754 -0.01233 -1.15106 D39 0.90881 -0.00049 -0.02154 0.02916 0.00724 0.91606 D40 3.04420 -0.00115 -0.02751 0.01339 -0.01446 3.02974 D41 0.93625 0.00246 -0.00725 0.01219 0.00730 0.94355 D42 2.98379 0.00265 -0.00945 0.03382 0.02687 3.01067 D43 -1.16400 0.00198 -0.01543 0.01804 0.00517 -1.15883 D44 -3.08370 0.00109 0.00522 -0.02837 -0.02202 -3.10571 D45 -0.94069 0.00051 -0.02371 -0.05397 -0.07353 -1.01423 D46 1.07086 -0.00110 0.00008 -0.14973 -0.15307 0.91780 D47 1.03432 0.00077 0.01301 -0.00460 0.00825 1.04257 D48 -3.10587 0.00019 -0.01592 -0.03020 -0.04326 3.13405 D49 -1.09431 -0.00142 0.00787 -0.12596 -0.12280 -1.21711 D50 -1.04867 -0.00218 0.00556 -0.03802 -0.03222 -1.08089 D51 1.09433 -0.00275 -0.02337 -0.06361 -0.08374 1.01059 D52 3.10589 -0.00437 0.00043 -0.15938 -0.16327 2.94262 D53 0.12411 -0.00181 0.01411 -0.01811 -0.00406 0.12005 D54 2.25065 -0.00040 0.01554 -0.03092 -0.01637 2.23429 D55 -1.95383 -0.00132 0.01390 -0.03474 -0.02169 -1.97553 D56 -1.96556 -0.00107 0.00781 0.00781 0.01642 -1.94914 D57 0.16099 0.00035 0.00924 -0.00500 0.00411 0.16510 D58 2.23969 -0.00057 0.00760 -0.00882 -0.00121 2.23848 D59 2.24919 -0.00181 0.00796 -0.00934 -0.00065 2.24854 D60 -1.90745 -0.00039 0.00938 -0.02215 -0.01296 -1.92041 D61 0.17125 -0.00132 0.00775 -0.02597 -0.01828 0.15297 D62 -0.02411 0.00586 0.03813 0.12232 0.16037 0.13626 D63 -2.11308 0.00467 0.05608 -0.02405 0.03152 -2.08156 D64 2.15367 0.00349 0.08348 -0.20727 -0.12373 2.02994 D65 2.14311 0.00186 -0.01062 0.12449 0.11368 2.25679 D66 0.05415 0.00066 0.00734 -0.02188 -0.01517 0.03897 D67 -1.96229 -0.00051 0.03473 -0.20510 -0.17042 -2.13271 D68 -2.07154 -0.00139 -0.06519 0.18010 0.11439 -1.95715 D69 2.12268 -0.00258 -0.04724 0.03373 -0.01446 2.10822 D70 0.10624 -0.00376 -0.01984 -0.14949 -0.16971 -0.06347 D71 0.93083 0.00220 -0.02301 0.13637 0.11843 1.04926 D72 -2.26437 0.00742 -0.01987 0.26987 0.25655 -2.00782 D73 -1.21914 0.00024 -0.03001 0.04548 0.01130 -1.20784 D74 1.86884 0.00545 -0.02686 0.17898 0.14942 2.01826 D75 2.99992 -0.00070 -0.00599 0.05296 0.04333 3.04326 D76 -0.19528 0.00452 -0.00285 0.18647 0.18145 -0.01383 D77 -0.98690 0.00021 0.05063 -0.10107 -0.05312 -1.04001 D78 2.10047 0.00371 0.07447 -0.00837 0.06617 2.16665 D79 -3.07716 -0.00083 0.01446 -0.02632 -0.00857 -3.08573 D80 0.01021 0.00267 0.03830 0.06638 0.11072 0.12093 D81 1.20490 -0.00442 0.03499 -0.15881 -0.12727 1.07763 D82 -1.99091 -0.00093 0.05883 -0.06611 -0.00798 -1.99889 D83 0.20446 -0.00139 0.03220 -0.13957 -0.11253 0.09193 D84 -2.98024 0.00279 0.03456 -0.03232 -0.00111 -2.98134 D85 -0.13394 -0.00061 -0.04317 0.04739 0.00180 -0.13214 D86 2.96397 0.00201 -0.02400 0.12391 0.09620 3.06017 Item Value Threshold Converged? Maximum Force 0.027908 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.455696 0.001800 NO RMS Displacement 0.099501 0.001200 NO Predicted change in Energy=-1.452359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056789 -1.115064 -0.275489 2 1 0 0.876151 -2.216440 -0.352593 3 6 0 0.493657 -0.530124 0.971865 4 1 0 -0.019163 -1.161018 1.705102 5 6 0 0.711570 0.791001 1.062827 6 1 0 0.387818 1.420902 1.898249 7 6 0 1.438816 1.439209 -0.093975 8 1 0 1.545140 2.545776 0.031758 9 6 0 2.796312 0.751055 -0.239392 10 1 0 3.259431 1.093366 -1.203390 11 1 0 3.487503 1.031812 0.593630 12 6 0 2.568858 -0.759789 -0.243913 13 1 0 3.078403 -1.191727 -1.142899 14 1 0 3.011895 -1.223211 0.674245 15 6 0 0.617458 1.148419 -1.381217 16 1 0 1.104696 1.561309 -2.288303 17 6 0 0.513719 -0.388800 -1.507258 18 1 0 0.989230 -0.720956 -2.460653 19 6 0 -0.855981 1.528440 -1.290865 20 6 0 -0.945916 -0.732455 -1.386882 21 8 0 -1.418058 2.587855 -1.090390 22 8 0 -1.590275 -1.757861 -1.363481 23 8 0 -1.697653 0.460609 -1.365372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118752 0.000000 3 C 1.488343 2.178107 0.000000 4 H 2.254446 2.479841 1.094828 0.000000 5 C 2.354432 3.327942 1.342062 2.181024 0.000000 6 H 3.406432 4.305231 2.162381 2.620925 1.095226 7 C 2.589054 3.707728 2.430559 3.481891 1.512366 8 H 3.706026 4.824310 3.383870 4.357458 2.199359 9 C 2.551400 3.536363 2.900136 3.919692 2.458357 10 H 3.254196 4.166377 3.875173 4.928565 3.423268 11 H 3.357501 4.273832 3.397915 4.282591 2.825587 12 C 1.553566 2.235822 2.416055 3.264582 2.749916 13 H 2.201182 2.554317 3.404536 4.207965 3.794514 14 H 2.176265 2.569495 2.628778 3.202163 3.082133 15 C 2.557147 3.528068 2.893066 3.906937 2.471833 16 H 3.349132 4.250952 3.921245 4.961997 3.460924 17 C 1.529588 2.192003 2.483229 3.346572 2.834857 18 H 2.221447 2.587117 3.473354 4.308599 3.844219 19 C 3.417278 4.231402 3.343525 4.112088 2.922482 20 C 2.322157 2.567468 2.770739 3.256210 3.327049 21 O 4.527752 5.374847 4.198731 4.881161 3.521412 22 O 2.933235 2.704708 3.362135 3.498688 4.205016 23 O 3.355226 3.849257 3.353516 3.856788 3.436519 6 7 8 9 10 6 H 0.000000 7 C 2.252529 0.000000 8 H 2.467493 1.118751 0.000000 9 C 3.289232 1.528888 2.204535 0.000000 10 H 4.239529 2.159872 2.563957 1.122920 0.000000 11 H 3.385479 2.199067 2.525978 1.118255 1.812482 12 C 3.755157 2.476907 3.471419 1.527876 2.198106 13 H 4.828422 3.272662 4.207094 2.161089 2.293051 14 H 3.921135 3.186412 4.095049 2.186078 2.992210 15 C 3.298769 1.554406 2.193102 2.491800 2.648523 16 H 4.249806 2.222976 2.558486 2.777790 2.457415 17 C 3.858543 2.488934 3.470466 2.849033 3.134978 18 H 4.893800 3.235678 4.146407 3.219684 3.166431 19 C 3.424770 2.589711 2.923985 3.879326 4.139270 20 C 4.148238 3.474864 4.354848 4.185906 4.588272 21 O 3.681702 3.236350 3.168838 4.675356 4.911738 22 O 4.965508 4.583481 5.504436 5.176909 5.628035 23 O 3.990310 3.523002 4.100683 4.641973 4.999930 11 12 13 14 15 11 H 0.000000 12 C 2.180647 0.000000 13 H 2.850793 1.119993 0.000000 14 H 2.306042 1.119847 1.818634 0.000000 15 C 3.485797 2.956802 3.404311 3.947516 0.000000 16 H 3.776729 3.422104 3.575847 4.490841 1.109362 17 C 3.908359 2.440752 2.712021 3.419954 1.545863 18 H 4.317663 2.722254 2.514507 3.764442 2.190425 19 C 4.760654 4.249897 4.785455 5.137481 1.524337 20 C 5.166263 3.696047 4.057783 4.489249 2.445785 21 O 5.414954 5.274347 5.874194 6.104314 2.509956 22 O 6.115259 4.421308 4.708049 5.061438 3.649777 23 O 5.572236 4.577134 5.058698 5.401401 2.415176 16 17 18 19 20 16 H 0.000000 17 C 2.182249 0.000000 18 H 2.291675 1.115975 0.000000 19 C 2.200050 2.366160 3.135760 0.000000 20 C 3.206077 1.504368 2.213122 2.264719 0.000000 21 O 2.975413 3.572956 4.315192 1.215928 3.366791 22 O 4.374364 2.514317 2.988780 3.368120 1.211282 23 O 3.149048 2.373140 3.132902 1.361699 1.410310 21 22 23 21 O 0.000000 22 O 4.357692 0.000000 23 O 2.163091 2.221068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.964289 1.269301 -0.093113 2 1 0 0.895874 2.385896 -0.104991 3 6 0 0.817291 0.673870 -1.449217 4 1 0 0.674211 1.310376 -2.328442 5 6 0 0.899958 -0.665547 -1.433103 6 1 0 0.823697 -1.306262 -2.318083 7 6 0 1.089670 -1.316689 -0.081336 8 1 0 1.105797 -2.433708 -0.141432 9 6 0 2.376634 -0.762128 0.529961 10 1 0 2.424860 -1.093773 1.601705 11 1 0 3.281317 -1.158545 0.005655 12 6 0 2.337592 0.761741 0.426492 13 1 0 2.540929 1.190686 1.440910 14 1 0 3.127757 1.124680 -0.279179 15 6 0 -0.095837 -0.871148 0.819912 16 1 0 -0.013143 -1.278590 1.848424 17 6 0 -0.060192 0.673364 0.873809 18 1 0 0.080792 1.009758 1.928495 19 6 0 -1.474513 -1.104788 0.213061 20 6 0 -1.332253 1.155385 0.231437 21 8 0 -2.046593 -2.111671 -0.157602 22 8 0 -1.803973 2.237658 -0.039431 23 8 0 -2.159175 0.045176 -0.038026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3235119 0.9187905 0.6853747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5400419338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999440 -0.025762 -0.012549 0.017277 Ang= -3.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.144083798986 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9970 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 0.045990643 -0.001373503 -0.000655103 2 1 0.002455070 0.000322683 -0.000618184 3 6 -0.003078609 0.006432339 0.001250532 4 1 0.000752234 0.000842978 -0.000638038 5 6 -0.001020752 0.013368770 0.003942112 6 1 0.000751781 0.000675399 0.000071068 7 6 -0.015505756 0.003204518 -0.000026102 8 1 0.000066469 -0.001053109 0.001570848 9 6 -0.007340828 -0.004500548 -0.003569628 10 1 0.001311967 -0.002115944 0.001925278 11 1 -0.002127604 0.001496364 0.000169007 12 6 0.004744156 -0.008538908 -0.002909743 13 1 -0.001257099 -0.002680796 0.001258356 14 1 0.001104675 0.000228887 -0.001216035 15 6 -0.005162799 -0.017609354 0.013207801 16 1 0.000541572 0.007675789 -0.001169079 17 6 -0.004467839 -0.015334574 0.008551533 18 1 -0.002458368 -0.005227941 0.001060865 19 6 0.026359457 0.024068709 0.008892780 20 6 -0.015289608 0.024626349 -0.032192906 21 8 -0.003442723 0.023334089 -0.001331268 22 8 -0.006977343 -0.013386055 0.002238220 23 8 -0.015948697 -0.034456143 0.000187684 ------------------------------------------------------------------- Cartesian Forces: Max 0.045990643 RMS 0.011575952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034054958 RMS 0.006417443 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 9.11D-03 DEPred=-1.45D-02 R=-6.27D-01 Trust test=-6.27D-01 RLast= 8.06D-01 DXMaxT set to 6.80D-01 ITU= -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64323. Iteration 1 RMS(Cart)= 0.06332210 RMS(Int)= 0.00267515 Iteration 2 RMS(Cart)= 0.00330157 RMS(Int)= 0.00049031 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00049026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11413 -0.00067 -0.00188 0.00000 -0.00188 2.11226 R2 2.81256 0.01352 0.03536 0.00000 0.03528 2.84784 R3 2.93581 -0.00762 -0.02630 0.00000 -0.02634 2.90947 R4 2.89050 0.01694 0.01426 0.00000 0.01417 2.90468 R5 2.06892 -0.00127 -0.00262 0.00000 -0.00262 2.06631 R6 2.53613 0.00322 0.00015 0.00000 -0.00022 2.53591 R7 2.06968 0.00022 -0.00213 0.00000 -0.00213 2.06754 R8 2.85796 -0.00902 -0.02875 0.00000 -0.02897 2.82899 R9 2.11413 -0.00086 -0.00211 0.00000 -0.00211 2.11203 R10 2.88918 0.00508 0.02070 0.00000 0.02086 2.91004 R11 2.93740 -0.00707 -0.02876 0.00000 -0.02852 2.90888 R12 2.12201 -0.00176 -0.00562 0.00000 -0.00562 2.11639 R13 2.11320 -0.00081 -0.00096 0.00000 -0.00096 2.11224 R14 2.88727 -0.00069 -0.01022 0.00000 -0.01008 2.87718 R15 2.11648 -0.00055 -0.00361 0.00000 -0.00361 2.11287 R16 2.11620 -0.00065 -0.00098 0.00000 -0.00098 2.11523 R17 2.09639 0.00405 0.00753 0.00000 0.00753 2.10392 R18 2.92126 0.01309 -0.03855 0.00000 -0.03791 2.88334 R19 2.88058 -0.00273 -0.01159 0.00000 -0.01110 2.86948 R20 2.10889 -0.00040 0.00736 0.00000 0.00736 2.11625 R21 2.84284 0.01859 0.02197 0.00000 0.02168 2.86453 R22 2.29777 0.02170 0.01232 0.00000 0.01232 2.31009 R23 2.57324 0.03405 0.04309 0.00000 0.04296 2.61620 R24 2.28899 0.01509 0.01555 0.00000 0.01555 2.30454 R25 2.66510 -0.00339 -0.03164 0.00000 -0.03221 2.63288 A1 1.96446 0.00305 -0.01502 0.00000 -0.01499 1.94947 A2 1.96458 -0.00426 -0.00412 0.00000 -0.00399 1.96059 A3 1.93329 -0.00067 -0.00211 0.00000 -0.00202 1.93127 A4 1.83521 0.00093 0.01980 0.00000 0.01951 1.85472 A5 1.93260 -0.00672 -0.03151 0.00000 -0.03105 1.90155 A6 1.82693 0.00786 0.03523 0.00000 0.03531 1.86224 A7 2.10835 -0.00306 -0.01475 0.00000 -0.01489 2.09347 A8 1.96303 0.00641 0.02484 0.00000 0.02511 1.98813 A9 2.21170 -0.00337 -0.01004 0.00000 -0.01017 2.20153 A10 2.17714 0.00459 0.01977 0.00000 0.01970 2.19684 A11 2.03550 -0.00734 -0.03675 0.00000 -0.03660 1.99890 A12 2.07041 0.00278 0.01703 0.00000 0.01696 2.08737 A13 1.96457 -0.00259 -0.00974 0.00000 -0.00966 1.95490 A14 1.88262 -0.00052 0.01953 0.00000 0.01906 1.90168 A15 1.87460 0.00764 0.02863 0.00000 0.02924 1.90384 A16 1.95142 0.00168 -0.00242 0.00000 -0.00226 1.94916 A17 1.90533 -0.00204 0.01986 0.00000 0.01982 1.92515 A18 1.88200 -0.00399 -0.05766 0.00000 -0.05782 1.82418 A19 1.88666 -0.00050 0.00493 0.00000 0.00486 1.89151 A20 1.94438 -0.00576 -0.02026 0.00000 -0.02022 1.92416 A21 1.88934 0.01045 0.02872 0.00000 0.02884 1.91818 A22 1.88394 0.00157 -0.00326 0.00000 -0.00322 1.88072 A23 1.93938 -0.00444 -0.01758 0.00000 -0.01742 1.92196 A24 1.92036 -0.00155 0.00653 0.00000 0.00631 1.92667 A25 1.95098 -0.00904 -0.03457 0.00000 -0.03457 1.91640 A26 1.91590 0.00055 0.00745 0.00000 0.00726 1.92316 A27 1.88292 0.00402 0.00983 0.00000 0.00996 1.89289 A28 1.89232 0.00643 0.03223 0.00000 0.03237 1.92468 A29 1.92612 0.00029 -0.00259 0.00000 -0.00275 1.92337 A30 1.89496 -0.00218 -0.01218 0.00000 -0.01214 1.88283 A31 1.95565 -0.00250 0.00080 0.00000 0.00170 1.95735 A32 1.86399 0.00382 0.04220 0.00000 0.04222 1.90621 A33 1.99878 -0.00305 -0.06520 0.00000 -0.06440 1.93439 A34 1.91019 -0.00089 0.00309 0.00000 0.00251 1.91270 A35 1.96083 -0.00518 -0.02525 0.00000 -0.02462 1.93621 A36 1.75979 0.00972 0.05140 0.00000 0.05139 1.81118 A37 1.96348 -0.00865 -0.03379 0.00000 -0.03265 1.93083 A38 1.97727 -0.00548 -0.03857 0.00000 -0.03788 1.93939 A39 1.74323 0.02216 0.19083 0.00000 0.18922 1.93245 A40 1.91456 0.00639 -0.01717 0.00000 -0.01608 1.89848 A41 1.86058 -0.00738 -0.04510 0.00000 -0.04356 1.81703 A42 1.99741 -0.00695 -0.05689 0.00000 -0.05553 1.94188 A43 2.31015 -0.00532 0.01580 0.00000 0.01573 2.32588 A44 1.98092 -0.00671 -0.03852 0.00000 -0.03675 1.94417 A45 1.98947 0.01248 0.02373 0.00000 0.02366 2.01313 A46 2.36182 -0.00394 -0.02696 0.00000 -0.02670 2.33512 A47 1.90197 0.00573 0.03801 0.00000 0.03869 1.94066 A48 2.01783 -0.00144 -0.01075 0.00000 -0.01048 2.00735 A49 1.91215 -0.00069 -0.01457 0.00000 -0.01414 1.89801 D1 0.01411 0.00162 0.00600 0.00000 0.00628 0.02039 D2 3.14131 0.00005 0.01023 0.00000 0.01051 -3.13136 D3 -2.13055 0.00445 0.00698 0.00000 0.00717 -2.12338 D4 0.99665 0.00288 0.01121 0.00000 0.01141 1.00806 D5 2.18868 -0.00213 -0.02919 0.00000 -0.02945 2.15923 D6 -0.96730 -0.00370 -0.02495 0.00000 -0.02522 -0.99252 D7 3.07041 0.00276 0.02832 0.00000 0.02864 3.09905 D8 0.96990 0.00018 0.00573 0.00000 0.00584 0.97573 D9 -1.09207 0.00016 0.01040 0.00000 0.01051 -1.08156 D10 -1.06819 0.00463 0.02052 0.00000 0.02080 -1.04739 D11 3.11448 0.00205 -0.00206 0.00000 -0.00200 3.11248 D12 1.05251 0.00203 0.00261 0.00000 0.00267 1.05518 D13 0.96935 0.00091 0.01017 0.00000 0.01047 0.97982 D14 -1.13116 -0.00167 -0.01241 0.00000 -0.01233 -1.14349 D15 3.09005 -0.00169 -0.00774 0.00000 -0.00766 3.08240 D16 3.04383 0.00137 0.02452 0.00000 0.02521 3.06904 D17 -1.05540 -0.00147 -0.04827 0.00000 -0.04803 -1.10343 D18 1.07665 0.00135 -0.01252 0.00000 -0.01281 1.06384 D19 0.85164 0.00286 0.06661 0.00000 0.06764 0.91928 D20 3.03559 0.00002 -0.00618 0.00000 -0.00560 3.02999 D21 -1.11554 0.00284 0.02957 0.00000 0.02963 -1.08591 D22 -1.11759 0.00067 0.04048 0.00000 0.04118 -1.07641 D23 1.06636 -0.00217 -0.03231 0.00000 -0.03206 1.03430 D24 -3.08477 0.00066 0.00344 0.00000 0.00316 -3.08161 D25 -3.13663 0.00433 0.00358 0.00000 0.00372 -3.13291 D26 0.02314 0.00238 -0.00099 0.00000 -0.00091 0.02222 D27 -0.01046 0.00266 0.00811 0.00000 0.00825 -0.00221 D28 -3.13388 0.00070 0.00354 0.00000 0.00361 -3.13026 D29 3.09872 0.00433 0.02014 0.00000 0.02037 3.11909 D30 -1.02338 0.00437 0.02444 0.00000 0.02462 -0.99876 D31 1.00103 0.00336 -0.01832 0.00000 -0.01823 0.98279 D32 -0.02586 0.00247 0.01581 0.00000 0.01597 -0.00989 D33 2.13522 0.00251 0.02012 0.00000 0.02023 2.15545 D34 -2.12355 0.00150 -0.02265 0.00000 -0.02263 -2.14618 D35 2.96311 0.00382 0.00807 0.00000 0.00832 2.97143 D36 -1.25296 0.00207 -0.00452 0.00000 -0.00431 -1.25726 D37 0.86073 0.00344 0.00944 0.00000 0.00962 0.87035 D38 -1.15106 0.00129 0.00793 0.00000 0.00803 -1.14303 D39 0.91606 -0.00046 -0.00466 0.00000 -0.00459 0.91147 D40 3.02974 0.00091 0.00930 0.00000 0.00934 3.03908 D41 0.94355 -0.00280 -0.00469 0.00000 -0.00524 0.93831 D42 3.01067 -0.00455 -0.01729 0.00000 -0.01786 2.99280 D43 -1.15883 -0.00318 -0.00333 0.00000 -0.00394 -1.16277 D44 -3.10571 -0.00304 0.01416 0.00000 0.01392 -3.09179 D45 -1.01423 -0.00314 0.04730 0.00000 0.04622 -0.96801 D46 0.91780 0.00937 0.09846 0.00000 0.09914 1.01693 D47 1.04257 -0.00335 -0.00531 0.00000 -0.00526 1.03731 D48 3.13405 -0.00345 0.02783 0.00000 0.02704 -3.12209 D49 -1.21711 0.00905 0.07899 0.00000 0.07996 -1.13715 D50 -1.08089 -0.00176 0.02073 0.00000 0.02072 -1.06017 D51 1.01059 -0.00186 0.05386 0.00000 0.05303 1.06362 D52 2.94262 0.01065 0.10502 0.00000 0.10594 3.04856 D53 0.12005 0.00160 0.00261 0.00000 0.00259 0.12263 D54 2.23429 0.00088 0.01053 0.00000 0.01075 2.24504 D55 -1.97553 0.00230 0.01395 0.00000 0.01415 -1.96138 D56 -1.94914 -0.00166 -0.01056 0.00000 -0.01078 -1.95992 D57 0.16510 -0.00238 -0.00265 0.00000 -0.00261 0.16249 D58 2.23848 -0.00097 0.00078 0.00000 0.00078 2.23926 D59 2.24854 0.00021 0.00042 0.00000 0.00021 2.24875 D60 -1.92041 -0.00051 0.00834 0.00000 0.00838 -1.91203 D61 0.15297 0.00091 0.01176 0.00000 0.01177 0.16474 D62 0.13626 -0.00890 -0.10316 0.00000 -0.10315 0.03310 D63 -2.08156 -0.00011 -0.02027 0.00000 -0.02016 -2.10172 D64 2.02994 0.00923 0.07959 0.00000 0.07967 2.10961 D65 2.25679 -0.01013 -0.07312 0.00000 -0.07313 2.18366 D66 0.03897 -0.00134 0.00976 0.00000 0.00987 0.04884 D67 -2.13271 0.00800 0.10962 0.00000 0.10970 -2.02301 D68 -1.95715 -0.01146 -0.07358 0.00000 -0.07348 -2.03063 D69 2.10822 -0.00267 0.00930 0.00000 0.00952 2.11773 D70 -0.06347 0.00667 0.10916 0.00000 0.10934 0.04587 D71 1.04926 -0.00518 -0.07617 0.00000 -0.07721 0.97205 D72 -2.00782 -0.01313 -0.16502 0.00000 -0.16640 -2.17423 D73 -1.20784 0.00593 -0.00727 0.00000 -0.00652 -1.21436 D74 2.01826 -0.00202 -0.09611 0.00000 -0.09571 1.92255 D75 3.04326 0.00374 -0.02787 0.00000 -0.02704 3.01621 D76 -0.01383 -0.00420 -0.11672 0.00000 -0.11624 -0.13006 D77 -1.04001 -0.00171 0.03417 0.00000 0.03453 -1.00548 D78 2.16665 -0.00905 -0.04256 0.00000 -0.04278 2.12386 D79 -3.08573 0.00097 0.00551 0.00000 0.00484 -3.08088 D80 0.12093 -0.00637 -0.07122 0.00000 -0.07247 0.04846 D81 1.07763 0.00253 0.08186 0.00000 0.08274 1.16037 D82 -1.99889 -0.00481 0.00513 0.00000 0.00542 -1.99347 D83 0.09193 0.00059 0.07238 0.00000 0.07348 0.16541 D84 -2.98134 -0.00511 0.00071 0.00000 0.00139 -2.97995 D85 -0.13214 0.00352 -0.00116 0.00000 -0.00068 -0.13282 D86 3.06017 -0.00203 -0.06188 0.00000 -0.06116 2.99901 Item Value Threshold Converged? Maximum Force 0.034055 0.000450 NO RMS Force 0.006417 0.000300 NO Maximum Displacement 0.291900 0.001800 NO RMS Displacement 0.063810 0.001200 NO Predicted change in Energy=-4.468557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117568 -1.131330 -0.243565 2 1 0 0.956027 -2.236563 -0.285389 3 6 0 0.540949 -0.531151 1.012771 4 1 0 0.057377 -1.174526 1.752935 5 6 0 0.699446 0.798354 1.102840 6 1 0 0.364396 1.429230 1.931565 7 6 0 1.387590 1.423124 -0.070720 8 1 0 1.476675 2.531929 0.037560 9 6 0 2.763663 0.757325 -0.256475 10 1 0 3.192645 1.099722 -1.232700 11 1 0 3.461990 1.079727 0.554550 12 6 0 2.611096 -0.757550 -0.253989 13 1 0 3.113107 -1.199007 -1.150212 14 1 0 3.091686 -1.192933 0.658359 15 6 0 0.612825 1.072293 -1.353741 16 1 0 1.110441 1.470408 -2.266663 17 6 0 0.481741 -0.443967 -1.462538 18 1 0 0.966985 -0.780342 -2.414118 19 6 0 -0.824493 1.554005 -1.265407 20 6 0 -1.014622 -0.684174 -1.493778 21 8 0 -1.330439 2.646474 -1.053485 22 8 0 -1.708077 -1.687042 -1.517948 23 8 0 -1.718179 0.518302 -1.478250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117758 0.000000 3 C 1.507011 2.183103 0.000000 4 H 2.260947 2.467845 1.093442 0.000000 5 C 2.389835 3.347198 1.341945 2.174196 0.000000 6 H 3.443098 4.324691 2.172199 2.627872 1.094097 7 C 2.574495 3.691292 2.389549 3.441361 1.497038 8 H 3.691538 4.807690 3.347996 4.323739 2.178116 9 C 2.505357 3.497392 2.865591 3.885068 2.471925 10 H 3.203424 4.126822 3.838409 4.890412 3.429521 11 H 3.319951 4.240652 3.367102 4.255487 2.830449 12 C 1.539625 2.219847 2.437508 3.274614 2.813579 13 H 2.192889 2.545081 3.426444 4.215014 3.858944 14 H 2.171267 2.557511 2.658913 3.225750 3.144136 15 C 2.518574 3.493951 2.859472 3.874036 2.473325 16 H 3.295757 4.206057 3.883973 4.925625 3.460365 17 C 1.537088 2.196367 2.477552 3.324616 2.858658 18 H 2.203898 2.579183 3.462249 4.283351 3.864305 19 C 3.467967 4.301057 3.376745 4.163288 2.915818 20 C 2.511815 2.784523 2.953981 3.454095 3.446497 21 O 4.573895 5.446278 4.227151 4.939844 3.490805 22 O 3.149149 2.986406 3.577533 3.752090 4.340725 23 O 3.505310 4.020395 3.522811 4.056947 3.547587 6 7 8 9 10 6 H 0.000000 7 C 2.248579 0.000000 8 H 2.457715 1.117636 0.000000 9 C 3.315940 1.539925 2.211789 0.000000 10 H 4.256776 2.170947 2.570862 1.119945 0.000000 11 H 3.407846 2.193631 2.513493 1.117750 1.807542 12 C 3.821821 2.507168 3.491788 1.522541 2.178425 13 H 4.894935 3.319379 4.243653 2.179016 2.301583 14 H 3.991854 3.206126 4.107097 2.178996 2.973645 15 C 3.313963 1.539313 2.193739 2.435015 2.582804 16 H 4.264199 2.213869 2.563279 2.698608 2.354158 17 C 3.878476 2.498750 3.477951 2.846904 3.128067 18 H 4.912258 3.244023 4.152306 3.201234 3.143876 19 C 3.413159 2.517483 2.819473 3.811497 4.042876 20 C 4.254543 3.498059 4.346823 4.228980 4.577285 21 O 3.642069 3.138486 3.013866 4.578840 4.783602 22 O 5.089738 4.620688 5.510169 5.250019 5.644865 23 O 4.098017 3.527839 4.069333 4.651535 4.951216 11 12 13 14 15 11 H 0.000000 12 C 2.180216 0.000000 13 H 2.867152 1.118085 0.000000 14 H 2.304969 1.119331 1.808707 0.000000 15 C 3.429194 2.924187 3.384027 3.914657 0.000000 16 H 3.693461 3.356579 3.518936 4.424304 1.113348 17 C 3.907963 2.468417 2.755308 3.445427 1.525800 18 H 4.300918 2.714733 2.525585 3.758283 2.163813 19 C 4.680932 4.262573 4.805938 5.155870 1.518464 20 C 5.229440 3.832531 4.173875 4.663935 2.398618 21 O 5.292244 5.268991 5.877259 6.101363 2.518823 22 O 6.219313 4.595303 4.859756 5.293220 3.609361 23 O 5.592998 4.676456 5.137907 5.534277 2.399165 16 17 18 19 20 16 H 0.000000 17 C 2.169496 0.000000 18 H 2.260132 1.119872 0.000000 19 C 2.180246 2.395204 3.158815 0.000000 20 C 3.123374 1.515842 2.187016 2.257819 0.000000 21 O 2.968640 3.605848 4.344254 1.222448 3.374435 22 O 4.298152 2.518652 2.963306 3.368811 1.219512 23 O 3.086939 2.401220 3.126089 1.384435 1.393263 21 22 23 21 O 0.000000 22 O 4.374665 0.000000 23 O 2.204515 2.205724 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.037670 1.288498 -0.137555 2 1 0 0.993551 2.402149 -0.222512 3 6 0 0.918479 0.621887 -1.483849 4 1 0 0.824464 1.230070 -2.387668 5 6 0 0.953691 -0.718597 -1.432093 6 1 0 0.891155 -1.395127 -2.289674 7 6 0 1.073530 -1.284300 -0.051245 8 1 0 1.075849 -2.401926 -0.055259 9 6 0 2.340208 -0.715207 0.614360 10 1 0 2.327344 -0.998433 1.697824 11 1 0 3.254219 -1.165756 0.155062 12 6 0 2.365673 0.800206 0.469425 13 1 0 2.535477 1.281772 1.464098 14 1 0 3.200372 1.109622 -0.209133 15 6 0 -0.086471 -0.755685 0.811570 16 1 0 -0.018333 -1.105522 1.866328 17 6 0 -0.083276 0.769727 0.777322 18 1 0 0.038718 1.153461 1.822299 19 6 0 -1.426328 -1.128177 0.201843 20 6 0 -1.444196 1.129534 0.214993 21 8 0 -1.929816 -2.192085 -0.128274 22 8 0 -1.981603 2.182069 -0.085959 23 8 0 -2.215669 -0.009688 -0.004516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3196372 0.8951129 0.6725548 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7665287535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.009242 -0.004639 0.005665 Ang= -1.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.016523 0.007913 -0.011616 Ang= 2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.156763422145 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9967 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 0.003667531 0.000978145 0.001960760 2 1 0.001176791 0.000265871 -0.001026153 3 6 0.000111106 -0.002915551 -0.002672525 4 1 0.000331946 -0.000327187 -0.000166294 5 6 -0.001193591 0.001435725 0.001354620 6 1 0.000285599 0.000162565 0.000219406 7 6 0.007925858 0.003192379 -0.005979619 8 1 0.000594434 0.000271955 -0.000090693 9 6 -0.000254447 0.002375177 0.002541206 10 1 0.001644939 0.000374625 0.000282029 11 1 -0.000824954 0.000572510 0.000693981 12 6 -0.001457292 -0.003252174 -0.000373631 13 1 -0.000571089 -0.000703258 -0.000349661 14 1 0.000617729 -0.000547139 -0.000164016 15 6 -0.009220969 0.010968077 0.012310156 16 1 0.001151455 0.006985854 -0.000925109 17 6 -0.004851622 -0.014962208 0.001379052 18 1 -0.002004064 -0.006191190 0.000542098 19 6 0.004472696 0.019269368 -0.003444081 20 6 0.000208942 -0.009280923 -0.004776840 21 8 0.003448677 -0.000946209 -0.001659943 22 8 0.001445405 -0.003177929 -0.001722158 23 8 -0.006705081 -0.004548484 0.002067413 ------------------------------------------------------------------- Cartesian Forces: Max 0.019269368 RMS 0.004654746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020810620 RMS 0.002737199 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00556 0.00849 0.01004 0.01093 Eigenvalues --- 0.01461 0.01505 0.02094 0.02390 0.02584 Eigenvalues --- 0.02926 0.03489 0.03550 0.03731 0.04026 Eigenvalues --- 0.04110 0.04461 0.05010 0.05134 0.05621 Eigenvalues --- 0.05859 0.06463 0.06677 0.07061 0.07266 Eigenvalues --- 0.07695 0.08330 0.08400 0.09124 0.09602 Eigenvalues --- 0.09905 0.10157 0.10464 0.12281 0.13075 Eigenvalues --- 0.14582 0.17361 0.17859 0.19932 0.24017 Eigenvalues --- 0.26333 0.26838 0.28182 0.30785 0.33200 Eigenvalues --- 0.33737 0.35140 0.37592 0.38684 0.39439 Eigenvalues --- 0.39957 0.40361 0.40923 0.41113 0.42116 Eigenvalues --- 0.42914 0.43420 0.45022 0.45880 0.56962 Eigenvalues --- 0.60828 0.93428 1.11950 RFO step: Lambda=-1.41085110D-02 EMin= 4.35453181D-03 Quartic linear search produced a step of -0.00500. Iteration 1 RMS(Cart)= 0.08500109 RMS(Int)= 0.00496465 Iteration 2 RMS(Cart)= 0.00581601 RMS(Int)= 0.00237793 Iteration 3 RMS(Cart)= 0.00002781 RMS(Int)= 0.00237787 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00237787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11226 -0.00039 -0.00001 0.00533 0.00532 2.11758 R2 2.84784 -0.00170 0.00010 -0.02152 -0.02158 2.82626 R3 2.90947 -0.00047 -0.00007 -0.00441 -0.00606 2.90341 R4 2.90468 0.00035 0.00004 -0.01448 -0.01433 2.89034 R5 2.06631 -0.00007 -0.00001 0.00284 0.00283 2.06914 R6 2.53591 0.00401 0.00000 0.01985 0.01868 2.55459 R7 2.06754 0.00017 -0.00001 0.00149 0.00149 2.06903 R8 2.82899 0.00214 -0.00008 0.03007 0.02920 2.85819 R9 2.11203 0.00031 -0.00001 0.00557 0.00557 2.11759 R10 2.91004 0.00027 0.00006 -0.02025 -0.02052 2.88951 R11 2.90888 0.00090 -0.00008 -0.02642 -0.02405 2.88483 R12 2.11639 0.00050 -0.00002 0.00907 0.00905 2.12544 R13 2.11224 0.00015 0.00000 0.00573 0.00573 2.11797 R14 2.87718 0.00511 -0.00003 0.03348 0.03074 2.90793 R15 2.11287 0.00030 -0.00001 0.00503 0.00502 2.11790 R16 2.11523 0.00034 0.00000 0.00603 0.00602 2.12125 R17 2.10392 0.00377 0.00002 0.05459 0.05461 2.15853 R18 2.88334 0.02081 -0.00011 0.19406 0.20236 3.08571 R19 2.86948 -0.00124 -0.00003 -0.05163 -0.04940 2.82008 R20 2.11625 0.00053 0.00002 0.02805 0.02807 2.14432 R21 2.86453 -0.00037 0.00006 -0.04872 -0.04873 2.81579 R22 2.31009 -0.00256 0.00003 -0.03058 -0.03054 2.27955 R23 2.61620 0.01502 0.00012 0.05452 0.05164 2.66785 R24 2.30454 0.00183 0.00004 -0.01593 -0.01588 2.28866 R25 2.63288 0.00952 -0.00008 0.08079 0.07612 2.70901 A1 1.94947 0.00119 -0.00004 0.02771 0.02758 1.97705 A2 1.96059 -0.00039 -0.00001 -0.02552 -0.02622 1.93437 A3 1.93127 -0.00175 -0.00001 -0.01855 -0.01938 1.91189 A4 1.85472 -0.00176 0.00006 -0.00206 -0.00170 1.85303 A5 1.90155 0.00018 -0.00009 0.00114 0.00131 1.90286 A6 1.86224 0.00263 0.00010 0.01806 0.01929 1.88154 A7 2.09347 -0.00123 -0.00004 -0.01168 -0.01167 2.08180 A8 1.98813 0.00160 0.00007 0.01170 0.01158 1.99971 A9 2.20153 -0.00038 -0.00003 -0.00011 -0.00007 2.20146 A10 2.19684 -0.00013 0.00006 0.00039 0.00077 2.19761 A11 1.99890 0.00055 -0.00010 0.00881 0.00802 2.00692 A12 2.08737 -0.00041 0.00005 -0.00908 -0.00872 2.07865 A13 1.95490 0.00132 -0.00003 0.00566 0.00602 1.96092 A14 1.90168 -0.00239 0.00006 -0.01820 -0.01830 1.88339 A15 1.90384 -0.00116 0.00008 -0.03980 -0.03846 1.86538 A16 1.94916 -0.00004 -0.00001 -0.01417 -0.01614 1.93302 A17 1.92515 -0.00086 0.00006 0.02357 0.02150 1.94665 A18 1.82418 0.00319 -0.00016 0.04400 0.04615 1.87033 A19 1.89151 0.00023 0.00001 0.01361 0.01346 1.90497 A20 1.92416 -0.00071 -0.00006 -0.02471 -0.02498 1.89917 A21 1.91818 0.00049 0.00008 0.00800 0.00865 1.92683 A22 1.88072 -0.00016 -0.00001 -0.00361 -0.00346 1.87726 A23 1.92196 -0.00004 -0.00005 0.00019 -0.00007 1.92189 A24 1.92667 0.00017 0.00002 0.00634 0.00609 1.93276 A25 1.91640 0.00128 -0.00010 0.01219 0.01142 1.92782 A26 1.92316 -0.00055 0.00002 -0.01281 -0.01276 1.91041 A27 1.89289 -0.00068 0.00003 0.00496 0.00528 1.89817 A28 1.92468 0.00048 0.00009 0.01336 0.01380 1.93848 A29 1.92337 -0.00062 -0.00001 -0.01202 -0.01195 1.91142 A30 1.88283 0.00004 -0.00003 -0.00630 -0.00641 1.87641 A31 1.95735 -0.00236 0.00000 -0.09093 -0.08675 1.87059 A32 1.90621 -0.00170 0.00012 0.00293 -0.00302 1.90319 A33 1.93439 0.00422 -0.00018 0.19924 0.19454 2.12892 A34 1.91270 0.00212 0.00001 -0.00151 -0.00385 1.90885 A35 1.93621 -0.00320 -0.00007 -0.11741 -0.11246 1.82375 A36 1.81118 0.00122 0.00014 0.01643 0.00942 1.82060 A37 1.93083 -0.00251 -0.00010 -0.04179 -0.04106 1.88976 A38 1.93939 -0.00163 -0.00011 -0.04596 -0.04318 1.89621 A39 1.93245 0.00352 0.00054 0.17232 0.16761 2.10006 A40 1.89848 0.00285 -0.00005 0.02288 0.01851 1.91699 A41 1.81703 0.00115 -0.00013 -0.00621 -0.00489 1.81214 A42 1.94188 -0.00324 -0.00016 -0.10142 -0.09869 1.84319 A43 2.32588 -0.00104 0.00004 0.02066 0.01812 2.34401 A44 1.94417 -0.00396 -0.00012 -0.03495 -0.03012 1.91405 A45 2.01313 0.00501 0.00007 0.01419 0.01155 2.02468 A46 2.33512 -0.00201 -0.00008 -0.01293 -0.01414 2.32097 A47 1.94066 -0.00285 0.00010 -0.02916 -0.02763 1.91303 A48 2.00735 0.00486 -0.00003 0.04255 0.04124 2.04859 A49 1.89801 0.00460 -0.00004 0.05675 0.05601 1.95402 D1 0.02039 -0.00016 0.00002 -0.02614 -0.02599 -0.00560 D2 -3.13136 -0.00121 0.00003 -0.03577 -0.03647 3.11536 D3 -2.12338 0.00077 0.00002 -0.01002 -0.00904 -2.13242 D4 1.00806 -0.00028 0.00003 -0.01965 -0.01952 0.98854 D5 2.15923 -0.00147 -0.00008 -0.03046 -0.03124 2.12799 D6 -0.99252 -0.00252 -0.00007 -0.04009 -0.04172 -1.03424 D7 3.09905 0.00058 0.00008 0.00313 0.00319 3.10223 D8 0.97573 -0.00050 0.00002 -0.01319 -0.01316 0.96258 D9 -1.08156 0.00017 0.00003 -0.00119 -0.00126 -1.08282 D10 -1.04739 0.00063 0.00006 0.02061 0.02027 -1.02712 D11 3.11248 -0.00045 -0.00001 0.00429 0.00393 3.11640 D12 1.05518 0.00022 0.00001 0.01630 0.01582 1.07101 D13 0.97982 0.00124 0.00003 0.02947 0.03019 1.01002 D14 -1.14349 0.00016 -0.00003 0.01314 0.01385 -1.12964 D15 3.08240 0.00083 -0.00002 0.02515 0.02575 3.10814 D16 3.06904 0.00076 0.00006 0.01528 0.01549 3.08453 D17 -1.10343 0.00157 -0.00013 -0.01485 -0.01398 -1.11741 D18 1.06384 -0.00124 -0.00003 -0.05416 -0.05621 1.00763 D19 0.91928 0.00031 0.00018 -0.00807 -0.00715 0.91213 D20 3.02999 0.00112 -0.00002 -0.03819 -0.03663 2.99337 D21 -1.08591 -0.00169 0.00008 -0.07750 -0.07886 -1.16477 D22 -1.07641 0.00092 0.00011 -0.01548 -0.01587 -1.09228 D23 1.03430 0.00173 -0.00009 -0.04561 -0.04534 0.98896 D24 -3.08161 -0.00108 0.00001 -0.08491 -0.08757 3.11401 D25 -3.13291 0.00108 0.00001 0.01662 0.01824 -3.11466 D26 0.02222 -0.00005 0.00000 0.00623 0.00698 0.02921 D27 -0.00221 -0.00005 0.00002 0.00621 0.00685 0.00464 D28 -3.13026 -0.00118 0.00001 -0.00417 -0.00441 -3.13467 D29 3.11909 0.00117 0.00005 0.02984 0.03159 -3.13251 D30 -0.99876 0.00030 0.00007 0.00250 0.00221 -0.99655 D31 0.98279 0.00220 -0.00005 0.02398 0.02723 1.01002 D32 -0.00989 0.00012 0.00004 0.02009 0.02108 0.01120 D33 2.15545 -0.00075 0.00006 -0.00725 -0.00830 2.14715 D34 -2.14618 0.00114 -0.00006 0.01423 0.01672 -2.12946 D35 2.97143 0.00008 0.00002 0.01068 0.01147 2.98290 D36 -1.25726 -0.00038 -0.00001 0.00031 0.00090 -1.25636 D37 0.87035 -0.00031 0.00003 -0.00270 -0.00222 0.86813 D38 -1.14303 0.00002 0.00002 -0.00483 -0.00425 -1.14728 D39 0.91147 -0.00044 -0.00001 -0.01521 -0.01482 0.89665 D40 3.03908 -0.00037 0.00003 -0.01821 -0.01794 3.02114 D41 0.93831 0.00088 -0.00001 0.04240 0.04128 0.97959 D42 2.99280 0.00043 -0.00005 0.03203 0.03071 3.02352 D43 -1.16277 0.00049 -0.00001 0.02902 0.02759 -1.13518 D44 -3.09179 -0.00047 0.00004 0.02524 0.02347 -3.06832 D45 -0.96801 -0.00053 0.00014 -0.03474 -0.03576 -1.00376 D46 1.01693 0.00227 0.00027 0.09587 0.10145 1.11839 D47 1.03731 -0.00078 -0.00001 0.02935 0.02802 1.06533 D48 -3.12209 -0.00084 0.00008 -0.03063 -0.03121 3.12988 D49 -1.13715 0.00197 0.00021 0.09998 0.10600 -1.03115 D50 -1.06017 -0.00213 0.00006 0.00854 0.00719 -1.05298 D51 1.06362 -0.00219 0.00015 -0.05144 -0.05204 1.01157 D52 3.04856 0.00062 0.00029 0.07917 0.08517 3.13373 D53 0.12263 -0.00051 0.00001 -0.01809 -0.01797 0.10466 D54 2.24504 -0.00004 0.00003 -0.01741 -0.01723 2.22781 D55 -1.96138 -0.00009 0.00004 -0.02437 -0.02413 -1.98550 D56 -1.95992 -0.00108 -0.00003 -0.03998 -0.04010 -2.00002 D57 0.16249 -0.00061 -0.00001 -0.03929 -0.03936 0.12313 D58 2.23926 -0.00066 0.00000 -0.04626 -0.04625 2.19300 D59 2.24875 -0.00096 0.00000 -0.03959 -0.03958 2.20917 D60 -1.91203 -0.00049 0.00002 -0.03891 -0.03884 -1.95086 D61 0.16474 -0.00054 0.00003 -0.04587 -0.04573 0.11901 D62 0.03310 0.00081 -0.00029 0.04438 0.04437 0.07747 D63 -2.10172 0.00257 -0.00006 0.11328 0.11111 -1.99061 D64 2.10961 0.00436 0.00022 0.22309 0.21876 2.32838 D65 2.18366 -0.00187 -0.00020 -0.06785 -0.06580 2.11787 D66 0.04884 -0.00011 0.00003 0.00106 0.00094 0.04978 D67 -2.02301 0.00169 0.00030 0.11086 0.10860 -1.91442 D68 -2.03063 -0.00392 -0.00020 -0.19613 -0.19190 -2.22254 D69 2.11773 -0.00216 0.00002 -0.12723 -0.12517 1.99256 D70 0.04587 -0.00037 0.00030 -0.01742 -0.01751 0.02837 D71 0.97205 -0.00020 -0.00021 -0.05292 -0.06064 0.91141 D72 -2.17423 0.00068 -0.00045 -0.08034 -0.09077 -2.26500 D73 -1.21436 0.00211 -0.00002 0.00475 0.00696 -1.20740 D74 1.92255 0.00299 -0.00027 -0.02267 -0.02317 1.89938 D75 3.01621 0.00046 -0.00008 0.05329 0.05591 3.07213 D76 -0.13006 0.00135 -0.00033 0.02587 0.02578 -0.10428 D77 -1.00548 -0.00040 0.00009 -0.00995 -0.00397 -1.00945 D78 2.12386 -0.00054 -0.00012 0.04143 0.04713 2.17099 D79 -3.08088 0.00016 0.00002 -0.04262 -0.04400 -3.12489 D80 0.04846 0.00002 -0.00019 0.00876 0.00709 0.05555 D81 1.16037 -0.00229 0.00022 -0.01730 -0.01912 1.14126 D82 -1.99347 -0.00243 0.00001 0.03407 0.03198 -1.96149 D83 0.16541 -0.00083 0.00020 -0.01545 -0.01669 0.14873 D84 -2.97995 -0.00014 0.00000 -0.03749 -0.04063 -3.02058 D85 -0.13282 0.00049 -0.00001 0.00252 0.00412 -0.12871 D86 2.99901 0.00034 -0.00018 0.04313 0.04587 3.04489 Item Value Threshold Converged? Maximum Force 0.020811 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.412235 0.001800 NO RMS Displacement 0.083499 0.001200 NO Predicted change in Energy=-1.011742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117239 -1.146942 -0.186609 2 1 0 0.989438 -2.259393 -0.229132 3 6 0 0.600491 -0.540627 1.079154 4 1 0 0.150145 -1.188479 1.838346 5 6 0 0.770442 0.797264 1.171958 6 1 0 0.484701 1.423409 2.023465 7 6 0 1.414530 1.444658 -0.033717 8 1 0 1.542572 2.550560 0.093900 9 6 0 2.764886 0.766156 -0.266548 10 1 0 3.186846 1.112089 -1.250068 11 1 0 3.475050 1.088766 0.538277 12 6 0 2.602908 -0.764101 -0.269052 13 1 0 3.054195 -1.215470 -1.190286 14 1 0 3.137487 -1.199235 0.616912 15 6 0 0.532841 1.117721 -1.236296 16 1 0 1.055477 1.536581 -2.161570 17 6 0 0.401907 -0.503916 -1.375811 18 1 0 0.905090 -0.849971 -2.332187 19 6 0 -0.871123 1.611881 -1.344569 20 6 0 -1.056228 -0.726642 -1.586754 21 8 0 -1.391967 2.696183 -1.254392 22 8 0 -1.725957 -1.724610 -1.736093 23 8 0 -1.730572 0.536423 -1.657324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120575 0.000000 3 C 1.495594 2.194778 0.000000 4 H 2.244424 2.475022 1.094941 0.000000 5 C 2.397062 3.369594 1.351831 2.184494 0.000000 6 H 3.448367 4.346492 2.182331 2.639727 1.094884 7 C 2.613072 3.733481 2.417126 3.469394 1.512489 8 H 3.732441 4.852418 3.378414 4.354579 2.198282 9 C 2.526079 3.508214 2.864123 3.884333 2.459283 10 H 3.243059 4.151843 3.853048 4.904331 3.435744 11 H 3.329132 4.239971 3.348218 4.234503 2.793105 12 C 1.536417 2.200177 2.424309 3.261483 2.805762 13 H 2.182628 2.505358 3.409756 4.196051 3.853158 14 H 2.174805 2.540441 2.661537 3.227418 3.145947 15 C 2.563604 3.553556 2.848861 3.862440 2.441073 16 H 3.332503 4.260058 3.876093 4.923911 3.426404 17 C 1.529504 2.177559 2.463257 3.295878 2.884444 18 H 2.176397 2.533066 3.438855 4.251808 3.874344 19 C 3.592431 4.437639 3.559968 4.360728 3.113077 20 C 2.619354 2.894341 3.144262 3.660592 3.642733 21 O 4.712312 5.592851 4.460075 5.199398 3.764184 22 O 3.289129 3.151236 3.839244 4.072323 4.587877 23 O 3.620324 4.153886 3.752626 4.328059 3.785227 6 7 8 9 10 6 H 0.000000 7 C 2.257661 0.000000 8 H 2.472404 1.120581 0.000000 9 C 3.297785 1.529064 2.192732 0.000000 10 H 4.256117 2.175136 2.564973 1.124736 0.000000 11 H 3.355587 2.167852 2.463491 1.120782 1.811569 12 C 3.811514 2.519174 3.499003 1.538808 2.196238 13 H 4.888168 3.332032 4.256421 2.205410 2.332102 14 H 3.986719 3.222121 4.108315 2.186800 2.971576 15 C 3.274417 1.526584 2.200456 2.458869 2.654046 16 H 4.225295 2.159891 2.520429 2.665847 2.356642 17 C 3.908519 2.573628 3.576449 2.902967 3.222292 18 H 4.931196 3.287524 4.225623 3.215210 3.197979 19 C 3.635579 2.640171 2.962471 3.885607 4.089723 20 C 4.475585 3.637459 4.507595 4.309560 4.636589 21 O 3.985747 3.306477 3.232741 4.688312 4.845090 22 O 5.378784 4.775458 5.684121 5.341456 5.693743 23 O 4.386614 3.654128 4.223387 4.711282 4.967720 11 12 13 14 15 11 H 0.000000 12 C 2.201256 0.000000 13 H 2.911108 1.120744 0.000000 14 H 2.314105 1.122518 1.809189 0.000000 15 C 3.436065 2.960067 3.435568 3.948018 0.000000 16 H 3.652950 3.356978 3.537237 4.420340 1.142245 17 C 3.955323 2.477300 2.752337 3.455113 1.632886 18 H 4.313115 2.673291 2.460931 3.715207 2.282840 19 C 4.765289 4.344067 4.840024 5.274346 1.492324 20 C 5.323903 3.889347 4.158331 4.760958 2.459601 21 O 5.430038 5.376196 5.922288 6.260352 2.489328 22 O 6.335481 4.670531 4.838076 5.428235 3.664807 23 O 5.676640 4.732622 5.116762 5.646472 2.374491 16 17 18 19 20 16 H 0.000000 17 C 2.282147 0.000000 18 H 2.397364 1.134725 0.000000 19 C 2.094027 2.469449 3.192339 0.000000 20 C 3.148315 1.490054 2.101820 2.358306 0.000000 21 O 2.856157 3.670608 4.360426 1.206284 3.455274 22 O 4.307292 2.479456 2.835970 3.466439 1.211106 23 O 3.002773 2.389356 3.053562 1.411764 1.433546 21 22 23 21 O 0.000000 22 O 4.459484 0.000000 23 O 2.222964 2.262409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.090443 1.300199 -0.156061 2 1 0 1.078086 2.417915 -0.235102 3 6 0 1.114442 0.613978 -1.484717 4 1 0 1.112820 1.216728 -2.398821 5 6 0 1.161973 -0.735455 -1.419749 6 1 0 1.209803 -1.418276 -2.274289 7 6 0 1.142283 -1.308829 -0.020293 8 1 0 1.192630 -2.428275 -0.017657 9 6 0 2.320968 -0.711623 0.749176 10 1 0 2.232174 -0.990948 1.835051 11 1 0 3.271258 -1.161484 0.360939 12 6 0 2.340712 0.819461 0.596463 13 1 0 2.391530 1.323412 1.596222 14 1 0 3.251433 1.126779 0.016643 15 6 0 -0.134079 -0.803737 0.647719 16 1 0 -0.115426 -1.168438 1.730017 17 6 0 -0.136388 0.829008 0.626401 18 1 0 -0.065900 1.228015 1.686319 19 6 0 -1.489309 -1.181115 0.149754 20 6 0 -1.507180 1.177111 0.157342 21 8 0 -2.032784 -2.228042 -0.102634 22 8 0 -2.062725 2.231136 -0.059867 23 8 0 -2.277190 -0.020520 -0.009440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843229 0.8500023 0.6339994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6533198912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.002327 0.019906 -0.000540 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.148380835625 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9969 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 -0.005450662 0.000709636 -0.004065672 2 1 -0.000170310 0.000846010 0.001811889 3 6 -0.000830452 0.012420565 0.004844366 4 1 0.000104189 0.001614504 0.000031330 5 6 0.001164970 -0.006366268 -0.001813881 6 1 -0.000178034 -0.001140262 -0.000808073 7 6 -0.016700917 -0.006548147 0.009403378 8 1 -0.001779495 -0.001557757 -0.000492187 9 6 0.002510813 -0.008352942 -0.003609241 10 1 -0.000417834 -0.001583073 0.002841826 11 1 -0.000615483 -0.001979556 -0.000824082 12 6 0.003402093 0.006639368 -0.002107940 13 1 -0.000244044 0.002344276 0.000818258 14 1 -0.001105108 0.000369985 -0.001618025 15 6 0.017755283 -0.030303514 -0.025145189 16 1 -0.002747094 -0.007010275 0.006143803 17 6 0.020399948 0.038522209 -0.007273765 18 1 -0.000200696 0.004700329 0.005902854 19 6 0.004476776 -0.047907299 0.004693063 20 6 -0.000244523 0.042888344 0.010449958 21 8 -0.012966585 0.024625045 0.000412696 22 8 -0.012105276 -0.005685644 -0.002980329 23 8 0.005942444 -0.017245535 0.003384960 ------------------------------------------------------------------- Cartesian Forces: Max 0.047907299 RMS 0.012296408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044416846 RMS 0.006036193 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 DE= 8.38D-03 DEPred=-1.01D-02 R=-8.29D-01 Trust test=-8.29D-01 RLast= 6.47D-01 DXMaxT set to 3.40D-01 ITU= -1 0 -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70738. Iteration 1 RMS(Cart)= 0.05582109 RMS(Int)= 0.00230074 Iteration 2 RMS(Cart)= 0.00374922 RMS(Int)= 0.00049673 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00049670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11758 -0.00089 -0.00377 0.00000 -0.00377 2.11382 R2 2.82626 0.00355 0.01526 0.00000 0.01527 2.84154 R3 2.90341 -0.00081 0.00429 0.00000 0.00462 2.90802 R4 2.89034 -0.00332 0.01014 0.00000 0.01009 2.90044 R5 2.06914 -0.00098 -0.00200 0.00000 -0.00200 2.06713 R6 2.55459 -0.01505 -0.01322 0.00000 -0.01302 2.54157 R7 2.06903 -0.00123 -0.00105 0.00000 -0.00105 2.06798 R8 2.85819 -0.00540 -0.02065 0.00000 -0.02051 2.83768 R9 2.11759 -0.00180 -0.00394 0.00000 -0.00394 2.11365 R10 2.88951 0.00308 0.01452 0.00000 0.01460 2.90411 R11 2.88483 -0.00277 0.01702 0.00000 0.01653 2.90135 R12 2.12544 -0.00313 -0.00640 0.00000 -0.00640 2.11904 R13 2.11797 -0.00155 -0.00405 0.00000 -0.00405 2.11392 R14 2.90793 -0.01305 -0.02175 0.00000 -0.02116 2.88677 R15 2.11790 -0.00172 -0.00355 0.00000 -0.00355 2.11434 R16 2.12125 -0.00195 -0.00426 0.00000 -0.00426 2.11699 R17 2.15853 -0.00880 -0.03863 0.00000 -0.03863 2.11990 R18 3.08571 -0.04442 -0.14315 0.00000 -0.14485 2.94086 R19 2.82008 0.00314 0.03494 0.00000 0.03448 2.85456 R20 2.14432 -0.00650 -0.01985 0.00000 -0.01985 2.12446 R21 2.81579 0.00670 0.03447 0.00000 0.03450 2.85029 R22 2.27955 0.02776 0.02161 0.00000 0.02161 2.30115 R23 2.66785 -0.01448 -0.03653 0.00000 -0.03595 2.63190 R24 2.28866 0.01175 0.01124 0.00000 0.01124 2.29990 R25 2.70901 -0.03141 -0.05385 0.00000 -0.05292 2.65609 A1 1.97705 -0.00146 -0.01951 0.00000 -0.01951 1.95754 A2 1.93437 -0.00094 0.01854 0.00000 0.01871 1.95308 A3 1.91189 0.00291 0.01371 0.00000 0.01387 1.92576 A4 1.85303 0.00360 0.00120 0.00000 0.00114 1.85416 A5 1.90286 -0.00154 -0.00093 0.00000 -0.00096 1.90190 A6 1.88154 -0.00272 -0.01365 0.00000 -0.01390 1.86764 A7 2.08180 0.00239 0.00825 0.00000 0.00824 2.09004 A8 1.99971 -0.00214 -0.00819 0.00000 -0.00814 1.99157 A9 2.20146 -0.00021 0.00005 0.00000 0.00003 2.20149 A10 2.19761 0.00008 -0.00054 0.00000 -0.00062 2.19699 A11 2.00692 -0.00140 -0.00568 0.00000 -0.00553 2.00139 A12 2.07865 0.00132 0.00617 0.00000 0.00610 2.08475 A13 1.96092 -0.00294 -0.00426 0.00000 -0.00436 1.95656 A14 1.88339 0.00365 0.01294 0.00000 0.01297 1.89636 A15 1.86538 0.00157 0.02721 0.00000 0.02700 1.89238 A16 1.93302 0.00061 0.01142 0.00000 0.01185 1.94488 A17 1.94665 0.00160 -0.01521 0.00000 -0.01479 1.93186 A18 1.87033 -0.00449 -0.03264 0.00000 -0.03316 1.83717 A19 1.90497 0.00112 -0.00952 0.00000 -0.00949 1.89548 A20 1.89917 0.00126 0.01767 0.00000 0.01772 1.91690 A21 1.92683 -0.00164 -0.00612 0.00000 -0.00624 1.92059 A22 1.87726 -0.00018 0.00245 0.00000 0.00241 1.87967 A23 1.92189 -0.00090 0.00005 0.00000 0.00011 1.92200 A24 1.93276 0.00042 -0.00431 0.00000 -0.00427 1.92849 A25 1.92782 -0.00305 -0.00808 0.00000 -0.00795 1.91987 A26 1.91041 0.00196 0.00902 0.00000 0.00903 1.91943 A27 1.89817 0.00049 -0.00374 0.00000 -0.00380 1.89437 A28 1.93848 -0.00066 -0.00976 0.00000 -0.00982 1.92866 A29 1.91142 0.00163 0.00846 0.00000 0.00843 1.91985 A30 1.87641 -0.00026 0.00454 0.00000 0.00455 1.88096 A31 1.87059 0.00275 0.06137 0.00000 0.06060 1.93119 A32 1.90319 0.00328 0.00214 0.00000 0.00336 1.90654 A33 2.12892 -0.00670 -0.13761 0.00000 -0.13683 1.99209 A34 1.90885 -0.00189 0.00272 0.00000 0.00324 1.91209 A35 1.82375 0.00461 0.07955 0.00000 0.07861 1.90236 A36 1.82060 -0.00204 -0.00666 0.00000 -0.00521 1.81539 A37 1.88976 0.00460 0.02905 0.00000 0.02890 1.91866 A38 1.89621 0.00033 0.03055 0.00000 0.03000 1.92621 A39 2.10006 -0.00552 -0.11856 0.00000 -0.11755 1.98251 A40 1.91699 -0.00163 -0.01309 0.00000 -0.01224 1.90475 A41 1.81214 -0.00272 0.00346 0.00000 0.00316 1.81530 A42 1.84319 0.00482 0.06981 0.00000 0.06927 1.91246 A43 2.34401 -0.00179 -0.01282 0.00000 -0.01229 2.33172 A44 1.91405 0.00659 0.02131 0.00000 0.02031 1.93436 A45 2.02468 -0.00481 -0.00817 0.00000 -0.00763 2.01705 A46 2.32097 0.00325 0.01001 0.00000 0.01025 2.33123 A47 1.91303 0.00953 0.01954 0.00000 0.01926 1.93229 A48 2.04859 -0.01279 -0.02917 0.00000 -0.02892 2.01967 A49 1.95402 -0.01128 -0.03962 0.00000 -0.03949 1.91453 D1 -0.00560 0.00039 0.01838 0.00000 0.01836 0.01277 D2 3.11536 0.00228 0.02580 0.00000 0.02597 3.14133 D3 -2.13242 -0.00003 0.00640 0.00000 0.00620 -2.12622 D4 0.98854 0.00186 0.01381 0.00000 0.01380 1.00234 D5 2.12799 0.00201 0.02210 0.00000 0.02225 2.15024 D6 -1.03424 0.00390 0.02951 0.00000 0.02986 -1.00438 D7 3.10223 -0.00023 -0.00225 0.00000 -0.00222 3.10001 D8 0.96258 0.00128 0.00931 0.00000 0.00931 0.97189 D9 -1.08282 0.00022 0.00089 0.00000 0.00092 -1.08190 D10 -1.02712 -0.00025 -0.01434 0.00000 -0.01424 -1.04137 D11 3.11640 0.00127 -0.00278 0.00000 -0.00271 3.11370 D12 1.07101 0.00020 -0.01119 0.00000 -0.01110 1.05991 D13 1.01002 -0.00154 -0.02136 0.00000 -0.02148 0.98854 D14 -1.12964 -0.00002 -0.00980 0.00000 -0.00994 -1.13959 D15 3.10814 -0.00109 -0.01821 0.00000 -0.01833 3.08981 D16 3.08453 -0.00148 -0.01096 0.00000 -0.01100 3.07353 D17 -1.11741 -0.00062 0.00989 0.00000 0.00968 -1.10773 D18 1.00763 0.00217 0.03976 0.00000 0.04026 1.04789 D19 0.91213 -0.00056 0.00506 0.00000 0.00492 0.91705 D20 2.99337 0.00031 0.02591 0.00000 0.02560 3.01896 D21 -1.16477 0.00310 0.05578 0.00000 0.05618 -1.10859 D22 -1.09228 -0.00256 0.01123 0.00000 0.01134 -1.08094 D23 0.98896 -0.00169 0.03207 0.00000 0.03201 1.02097 D24 3.11401 0.00109 0.06195 0.00000 0.06260 -3.10658 D25 -3.11466 -0.00200 -0.01291 0.00000 -0.01326 -3.12792 D26 0.02921 0.00020 -0.00494 0.00000 -0.00510 0.02411 D27 0.00464 0.00007 -0.00485 0.00000 -0.00497 -0.00033 D28 -3.13467 0.00228 0.00312 0.00000 0.00318 -3.13149 D29 -3.13251 -0.00260 -0.02235 0.00000 -0.02272 3.12796 D30 -0.99655 -0.00119 -0.00156 0.00000 -0.00149 -0.99804 D31 1.01002 -0.00383 -0.01926 0.00000 -0.01996 0.99006 D32 0.01120 -0.00055 -0.01492 0.00000 -0.01512 -0.00393 D33 2.14715 0.00086 0.00587 0.00000 0.00610 2.15326 D34 -2.12946 -0.00179 -0.01183 0.00000 -0.01237 -2.14183 D35 2.98290 0.00080 -0.00812 0.00000 -0.00826 2.97464 D36 -1.25636 0.00192 -0.00064 0.00000 -0.00075 -1.25711 D37 0.86813 0.00222 0.00157 0.00000 0.00148 0.86961 D38 -1.14728 -0.00003 0.00301 0.00000 0.00289 -1.14439 D39 0.89665 0.00109 0.01048 0.00000 0.01040 0.90705 D40 3.02114 0.00139 0.01269 0.00000 0.01263 3.03377 D41 0.97959 -0.00057 -0.02920 0.00000 -0.02901 0.95059 D42 3.02352 0.00055 -0.02173 0.00000 -0.02150 3.00202 D43 -1.13518 0.00085 -0.01952 0.00000 -0.01927 -1.15444 D44 -3.06832 -0.00096 -0.01661 0.00000 -0.01624 -3.08456 D45 -1.00376 0.00009 0.02529 0.00000 0.02558 -0.97818 D46 1.11839 -0.00500 -0.07177 0.00000 -0.07302 1.04537 D47 1.06533 0.00064 -0.01982 0.00000 -0.01955 1.04578 D48 3.12988 0.00169 0.02208 0.00000 0.02228 -3.13102 D49 -1.03115 -0.00340 -0.07498 0.00000 -0.07633 -1.10748 D50 -1.05298 0.00184 -0.00508 0.00000 -0.00480 -1.05778 D51 1.01157 0.00289 0.03681 0.00000 0.03703 1.04860 D52 3.13373 -0.00219 -0.06025 0.00000 -0.06158 3.07215 D53 0.10466 -0.00047 0.01271 0.00000 0.01268 0.11734 D54 2.22781 -0.00051 0.01219 0.00000 0.01216 2.23997 D55 -1.98550 -0.00020 0.01707 0.00000 0.01703 -1.96848 D56 -2.00002 -0.00023 0.02837 0.00000 0.02837 -1.97165 D57 0.12313 -0.00027 0.02784 0.00000 0.02785 0.15098 D58 2.19300 0.00004 0.03272 0.00000 0.03272 2.22572 D59 2.20917 0.00030 0.02800 0.00000 0.02798 2.23715 D60 -1.95086 0.00026 0.02747 0.00000 0.02746 -1.92340 D61 0.11901 0.00057 0.03235 0.00000 0.03233 0.15134 D62 0.07747 -0.00170 -0.03139 0.00000 -0.03149 0.04598 D63 -1.99061 -0.00388 -0.07860 0.00000 -0.07825 -2.06886 D64 2.32838 -0.00737 -0.15475 0.00000 -0.15394 2.17443 D65 2.11787 0.00241 0.04655 0.00000 0.04612 2.16399 D66 0.04978 0.00023 -0.00066 0.00000 -0.00063 0.04915 D67 -1.91442 -0.00326 -0.07682 0.00000 -0.07633 -1.99074 D68 -2.22254 0.00590 0.13575 0.00000 0.13497 -2.08757 D69 1.99256 0.00372 0.08854 0.00000 0.08822 2.08078 D70 0.02837 0.00023 0.01239 0.00000 0.01252 0.04089 D71 0.91141 0.00228 0.04290 0.00000 0.04456 0.95597 D72 -2.26500 0.00188 0.06421 0.00000 0.06638 -2.19862 D73 -1.20740 -0.00100 -0.00492 0.00000 -0.00540 -1.21280 D74 1.89938 -0.00139 0.01639 0.00000 0.01641 1.91580 D75 3.07213 0.00008 -0.03955 0.00000 -0.04017 3.03196 D76 -0.10428 -0.00032 -0.01824 0.00000 -0.01836 -0.12263 D77 -1.00945 -0.00031 0.00281 0.00000 0.00155 -1.00790 D78 2.17099 0.00017 -0.03334 0.00000 -0.03463 2.13636 D79 -3.12489 -0.00058 0.03113 0.00000 0.03143 -3.09346 D80 0.05555 -0.00010 -0.00502 0.00000 -0.00475 0.05081 D81 1.14126 0.00044 0.01352 0.00000 0.01395 1.15521 D82 -1.96149 0.00092 -0.02262 0.00000 -0.02222 -1.98371 D83 0.14873 -0.00083 0.01180 0.00000 0.01216 0.16089 D84 -3.02058 -0.00113 0.02874 0.00000 0.02944 -2.99114 D85 -0.12871 0.00092 -0.00291 0.00000 -0.00326 -0.13196 D86 3.04489 0.00101 -0.03245 0.00000 -0.03311 3.01178 Item Value Threshold Converged? Maximum Force 0.044417 0.000450 NO RMS Force 0.006036 0.000300 NO Maximum Displacement 0.286977 0.001800 NO RMS Displacement 0.058174 0.001200 NO Predicted change in Energy=-9.374827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118151 -1.136261 -0.226233 2 1 0 0.966424 -2.243725 -0.267829 3 6 0 0.559535 -0.534196 1.033335 4 1 0 0.085792 -1.178843 1.779373 5 6 0 0.721256 0.797893 1.124161 6 1 0 0.400475 1.427393 1.959854 7 6 0 1.396324 1.429472 -0.059180 8 1 0 1.496078 2.537633 0.055127 9 6 0 2.765119 0.760095 -0.259314 10 1 0 3.191695 1.103668 -1.237787 11 1 0 3.467161 1.082584 0.549689 12 6 0 2.609858 -0.759607 -0.258336 13 1 0 3.096891 -1.203898 -1.162360 14 1 0 3.106701 -1.194917 0.646453 15 6 0 0.589697 1.084609 -1.319204 16 1 0 1.094835 1.489413 -2.235400 17 6 0 0.458618 -0.461624 -1.436866 18 1 0 0.949208 -0.801598 -2.389550 19 6 0 -0.839870 1.571750 -1.290082 20 6 0 -1.028821 -0.696486 -1.522657 21 8 0 -1.351936 2.662381 -1.113587 22 8 0 -1.717754 -1.697884 -1.584232 23 8 0 -1.725038 0.524457 -1.533772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118583 0.000000 3 C 1.503677 2.186567 0.000000 4 H 2.256110 2.469923 1.093881 0.000000 5 C 2.392079 3.353981 1.344940 2.177292 0.000000 6 H 3.444758 4.331279 2.175217 2.631361 1.094327 7 C 2.586170 3.704150 2.397873 3.449794 1.501634 8 H 3.703983 4.821433 3.357102 4.332911 2.184004 9 C 2.511925 3.501187 2.865437 3.885166 2.468361 10 H 3.215604 4.134935 3.843027 4.894869 3.431525 11 H 3.323128 4.241033 3.361871 4.249686 2.819763 12 C 1.538860 2.214402 2.433731 3.270921 2.811391 13 H 2.190050 2.533834 3.421658 4.209647 3.857328 14 H 2.172407 2.552782 2.659752 3.226400 3.144813 15 C 2.531031 3.510716 2.855851 3.870183 2.463645 16 H 3.306276 4.221865 3.881516 4.925054 3.450277 17 C 1.534846 2.190982 2.473327 3.316263 2.866047 18 H 2.195560 2.565488 3.455357 4.274075 3.867363 19 C 3.506986 4.343449 3.433892 4.224236 2.977338 20 C 2.546293 2.819494 3.013687 3.518300 3.507362 21 O 4.617186 5.491810 4.298965 5.019091 3.575186 22 O 3.194047 3.039024 3.659491 3.851755 4.417359 23 O 3.542791 4.063177 3.595839 4.142133 3.622669 6 7 8 9 10 6 H 0.000000 7 C 2.251270 0.000000 8 H 2.461902 1.118497 0.000000 9 C 3.310820 1.536789 2.206576 0.000000 10 H 4.256831 2.172239 2.569630 1.121347 0.000000 11 H 3.392937 2.186189 2.499386 1.118637 1.808701 12 C 3.818993 2.510856 3.494360 1.527613 2.183953 13 H 4.893114 3.323187 4.247814 2.186969 2.310743 14 H 3.990638 3.211033 4.108005 2.181551 2.973395 15 C 3.302352 1.535330 2.195812 2.441544 2.603341 16 H 4.252780 2.197822 2.550740 2.688247 2.353902 17 C 3.887090 2.520626 3.506837 2.863420 3.155864 18 H 4.918010 3.257025 4.174443 3.205359 3.159959 19 C 3.481577 2.556546 2.863420 3.836302 4.058984 20 C 4.322225 3.541580 4.395912 4.255778 4.597223 21 O 3.747289 3.191358 3.081012 4.615042 4.805163 22 O 5.178300 4.669434 5.563795 5.281403 5.663162 23 O 4.187902 3.568805 4.117410 4.673465 4.959572 11 12 13 14 15 11 H 0.000000 12 C 2.186673 0.000000 13 H 2.880314 1.118863 0.000000 14 H 2.307879 1.120264 1.808862 0.000000 15 C 3.431118 2.933876 3.398218 3.923692 0.000000 16 H 3.681055 3.355915 3.523289 4.422478 1.121804 17 C 3.922029 2.470944 2.754416 3.448229 1.556234 18 H 4.304574 2.702147 2.506069 3.745236 2.198333 19 C 4.708988 4.289563 4.818570 5.194232 1.510569 20 C 5.260567 3.852594 4.172383 4.696383 2.415222 21 O 5.337222 5.304457 5.894280 6.152717 2.510295 22 O 6.258431 4.622401 4.858271 5.338941 3.624478 23 O 5.622388 4.697540 5.135772 5.572731 2.391194 16 17 18 19 20 16 H 0.000000 17 C 2.202038 0.000000 18 H 2.300804 1.124218 0.000000 19 C 2.154876 2.417070 3.168977 0.000000 20 C 3.129868 1.508309 2.162210 2.287944 0.000000 21 O 2.936155 3.625192 4.349999 1.217718 3.399078 22 O 4.300411 2.507319 2.926525 3.398192 1.217052 23 O 3.061879 2.397937 3.105217 1.392742 1.405540 21 22 23 21 O 0.000000 22 O 4.400822 0.000000 23 O 2.210538 2.222926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.054400 1.292180 -0.143322 2 1 0 1.019929 2.407047 -0.227643 3 6 0 0.979269 0.619274 -1.485931 4 1 0 0.913321 1.225557 -2.394031 5 6 0 1.017965 -0.723952 -1.430151 6 1 0 0.988560 -1.402596 -2.288132 7 6 0 1.095434 -1.291685 -0.042137 8 1 0 1.111287 -2.410066 -0.045165 9 6 0 2.336532 -0.714358 0.656495 10 1 0 2.300024 -0.996285 1.741209 11 1 0 3.262262 -1.164899 0.219018 12 6 0 2.360517 0.805943 0.509152 13 1 0 2.494247 1.294326 1.506876 14 1 0 3.219520 1.114418 -0.140423 15 6 0 -0.102056 -0.768398 0.763732 16 1 0 -0.048908 -1.123039 1.826676 17 6 0 -0.100195 0.787532 0.733031 18 1 0 0.006147 1.176680 1.782374 19 6 0 -1.446568 -1.144049 0.186678 20 6 0 -1.464580 1.143798 0.197751 21 8 0 -1.961856 -2.203549 -0.121177 22 8 0 -2.008190 2.196832 -0.079422 23 8 0 -2.236291 -0.013140 -0.005969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3088692 0.8802219 0.6600382 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1134007095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000783 0.006227 -0.000187 Ang= 0.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.001549 -0.013673 0.000353 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158787240600 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9966 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 0.000657094 0.001262153 -0.000007341 2 1 0.000779056 0.000492008 -0.000223208 3 6 -0.000213513 0.001795606 -0.000633021 4 1 0.000274557 0.000255198 -0.000114845 5 6 -0.000449435 -0.000970887 0.000279548 6 1 0.000176364 -0.000237650 -0.000081393 7 6 -0.000078000 -0.000169276 -0.001904406 8 1 -0.000070698 -0.000332257 -0.000259214 9 6 0.000483009 -0.000998990 0.000810670 10 1 0.001011606 -0.000227298 0.001039684 11 1 -0.000779332 -0.000198425 0.000239048 12 6 -0.000097043 -0.000112036 -0.000838336 13 1 -0.000510258 0.000209005 0.000011595 14 1 0.000123254 -0.000259318 -0.000622268 15 6 -0.001667134 -0.003916103 0.000679440 16 1 -0.000122889 0.002550804 0.001429544 17 6 0.002367504 0.004211359 -0.001157391 18 1 -0.001546819 -0.002731341 0.002267025 19 6 0.004656445 -0.001750344 -0.001239461 20 6 0.000274913 0.007520321 -0.000012399 21 8 -0.001101220 0.006000941 -0.000429574 22 8 -0.002389981 -0.003278064 -0.001626510 23 8 -0.001777482 -0.009115405 0.002392812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115405 RMS 0.002141282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005775467 RMS 0.000984822 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 12 11 13 ITU= 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00619 0.00850 0.01054 0.01436 Eigenvalues --- 0.01473 0.01896 0.02098 0.02478 0.02795 Eigenvalues --- 0.02995 0.03546 0.03570 0.03841 0.04119 Eigenvalues --- 0.04254 0.04504 0.05041 0.05163 0.05867 Eigenvalues --- 0.06404 0.06651 0.06830 0.06990 0.07145 Eigenvalues --- 0.08028 0.08358 0.08459 0.09177 0.09595 Eigenvalues --- 0.09931 0.10185 0.10969 0.13321 0.14535 Eigenvalues --- 0.15284 0.16966 0.19204 0.19371 0.24108 Eigenvalues --- 0.26520 0.27884 0.30168 0.31384 0.33274 Eigenvalues --- 0.33809 0.36017 0.37723 0.39028 0.39957 Eigenvalues --- 0.40304 0.40817 0.40981 0.41117 0.42466 Eigenvalues --- 0.43012 0.44467 0.45389 0.50530 0.57195 Eigenvalues --- 0.63822 0.94112 1.12640 RFO step: Lambda=-2.09391282D-03 EMin= 5.27470449D-03 Quartic linear search produced a step of 0.00079. Iteration 1 RMS(Cart)= 0.02704998 RMS(Int)= 0.00119120 Iteration 2 RMS(Cart)= 0.00150947 RMS(Int)= 0.00033118 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00033117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11382 -0.00058 0.00000 0.00060 0.00061 2.11442 R2 2.84154 -0.00049 0.00000 -0.00486 -0.00493 2.83661 R3 2.90802 -0.00084 0.00000 -0.00537 -0.00528 2.90274 R4 2.90044 -0.00097 0.00000 -0.00048 -0.00057 2.89987 R5 2.06713 -0.00035 0.00000 -0.00005 -0.00005 2.06709 R6 2.54157 -0.00231 0.00000 -0.00085 -0.00095 2.54062 R7 2.06798 -0.00025 0.00000 -0.00053 -0.00053 2.06745 R8 2.83768 -0.00046 0.00001 0.00098 0.00098 2.83866 R9 2.11365 -0.00036 0.00000 0.00039 0.00039 2.11405 R10 2.90411 0.00084 0.00000 -0.00205 -0.00202 2.90209 R11 2.90135 -0.00042 -0.00001 0.00183 0.00186 2.90321 R12 2.11904 -0.00059 0.00000 -0.00006 -0.00006 2.11898 R13 2.11392 -0.00037 0.00000 -0.00017 -0.00017 2.11375 R14 2.88677 -0.00091 0.00001 0.00253 0.00271 2.88948 R15 2.11434 -0.00031 0.00000 0.00031 0.00031 2.11465 R16 2.11699 -0.00035 0.00000 -0.00063 -0.00063 2.11636 R17 2.11990 -0.00030 0.00001 0.00022 0.00024 2.12014 R18 2.94086 -0.00156 0.00005 -0.00332 -0.00330 2.93756 R19 2.85456 -0.00065 -0.00001 -0.00617 -0.00634 2.84822 R20 2.12446 -0.00177 0.00001 -0.00542 -0.00541 2.11905 R21 2.85029 0.00097 -0.00001 0.00420 0.00436 2.85465 R22 2.30115 0.00578 -0.00001 0.00201 0.00201 2.30316 R23 2.63190 0.00511 0.00001 0.03613 0.03602 2.66792 R24 2.29990 0.00413 0.00000 0.00745 0.00745 2.30734 R25 2.65609 -0.00459 0.00002 -0.04067 -0.04060 2.61549 A1 1.95754 0.00027 0.00001 0.00471 0.00466 1.96220 A2 1.95308 -0.00066 -0.00001 -0.01024 -0.01014 1.94294 A3 1.92576 -0.00021 0.00000 -0.00473 -0.00468 1.92108 A4 1.85416 0.00010 0.00000 0.00792 0.00793 1.86209 A5 1.90190 -0.00043 0.00000 0.00096 0.00101 1.90291 A6 1.86764 0.00098 0.00000 0.00189 0.00164 1.86928 A7 2.09004 -0.00006 0.00000 -0.00014 -0.00014 2.08990 A8 1.99157 0.00031 0.00000 0.00112 0.00110 1.99267 A9 2.20149 -0.00025 0.00000 -0.00103 -0.00102 2.20047 A10 2.19699 0.00002 0.00000 0.00233 0.00230 2.19929 A11 2.00139 -0.00022 0.00000 -0.00496 -0.00494 1.99646 A12 2.08475 0.00020 0.00000 0.00272 0.00269 2.08744 A13 1.95656 -0.00009 0.00000 0.00521 0.00512 1.96167 A14 1.89636 -0.00034 0.00000 -0.00726 -0.00734 1.88902 A15 1.89238 -0.00035 -0.00001 0.00038 0.00051 1.89289 A16 1.94488 0.00002 0.00000 -0.00394 -0.00377 1.94110 A17 1.93186 -0.00004 0.00001 -0.00567 -0.00564 1.92622 A18 1.83717 0.00084 0.00001 0.01166 0.01152 1.84869 A19 1.89548 0.00053 0.00000 0.00110 0.00119 1.89667 A20 1.91690 -0.00007 -0.00001 -0.00628 -0.00621 1.91068 A21 1.92059 -0.00029 0.00000 0.00345 0.00319 1.92378 A22 1.87967 -0.00018 0.00000 0.00327 0.00323 1.88290 A23 1.92200 -0.00036 0.00000 -0.00154 -0.00147 1.92053 A24 1.92849 0.00038 0.00000 -0.00003 0.00005 1.92854 A25 1.91987 -0.00025 0.00000 -0.00574 -0.00594 1.91393 A26 1.91943 0.00026 0.00000 -0.00009 -0.00005 1.91938 A27 1.89437 -0.00026 0.00000 0.00108 0.00116 1.89553 A28 1.92866 0.00011 0.00000 -0.00125 -0.00119 1.92747 A29 1.91985 0.00023 0.00000 0.00618 0.00623 1.92608 A30 1.88096 -0.00009 0.00000 0.00002 -0.00002 1.88095 A31 1.93119 -0.00065 -0.00002 -0.00739 -0.00758 1.92361 A32 1.90654 -0.00013 0.00000 -0.00164 -0.00180 1.90475 A33 1.99209 0.00044 0.00005 -0.00881 -0.00799 1.98411 A34 1.91209 0.00082 0.00000 0.01605 0.01642 1.92851 A35 1.90236 -0.00044 -0.00003 0.00130 0.00102 1.90338 A36 1.81539 0.00005 0.00000 0.00231 0.00156 1.81695 A37 1.91866 -0.00003 -0.00001 -0.00176 -0.00163 1.91703 A38 1.92621 -0.00090 -0.00001 -0.00353 -0.00383 1.92237 A39 1.98251 0.00018 0.00004 -0.01647 -0.01649 1.96602 A40 1.90475 0.00123 0.00000 0.02604 0.02605 1.93080 A41 1.81530 0.00020 0.00000 0.00270 0.00221 1.81752 A42 1.91246 -0.00054 -0.00002 -0.00474 -0.00456 1.90790 A43 2.33172 -0.00135 0.00000 -0.00409 -0.00327 2.32845 A44 1.93436 -0.00051 -0.00001 -0.00391 -0.00565 1.92871 A45 2.01705 0.00186 0.00000 0.00785 0.00866 2.02570 A46 2.33123 -0.00042 0.00000 -0.01677 -0.01632 2.31491 A47 1.93229 0.00120 -0.00001 0.00874 0.00740 1.93969 A48 2.01967 -0.00078 0.00001 0.00797 0.00843 2.02810 A49 1.91453 -0.00080 0.00001 0.00834 0.00616 1.92069 D1 0.01277 0.00002 -0.00001 0.00854 0.00858 0.02135 D2 3.14133 -0.00005 -0.00001 0.00463 0.00469 -3.13716 D3 -2.12622 0.00061 0.00000 0.01307 0.01298 -2.11324 D4 1.00234 0.00054 0.00000 0.00917 0.00909 1.01143 D5 2.15024 -0.00037 -0.00001 0.00634 0.00646 2.15670 D6 -1.00438 -0.00044 -0.00001 0.00244 0.00257 -1.00181 D7 3.10001 0.00018 0.00000 0.01584 0.01588 3.11589 D8 0.97189 0.00003 0.00000 0.02121 0.02126 0.99314 D9 -1.08190 0.00014 0.00000 0.02061 0.02062 -1.06128 D10 -1.04137 0.00018 0.00000 0.02073 0.02073 -1.02064 D11 3.11370 0.00003 0.00000 0.02610 0.02611 3.13980 D12 1.05991 0.00014 0.00000 0.02550 0.02547 1.08538 D13 0.98854 0.00020 0.00001 0.02657 0.02657 1.01511 D14 -1.13959 0.00006 0.00000 0.03194 0.03195 -1.10763 D15 3.08981 0.00017 0.00001 0.03134 0.03132 3.12113 D16 3.07353 0.00009 0.00000 0.01081 0.01077 3.08430 D17 -1.10773 0.00102 0.00000 0.03979 0.03971 -1.06802 D18 1.04789 -0.00026 -0.00001 0.01876 0.01910 1.06700 D19 0.91705 0.00018 0.00000 0.00738 0.00733 0.92438 D20 3.01896 0.00111 -0.00001 0.03636 0.03628 3.05524 D21 -1.10859 -0.00017 -0.00002 0.01533 0.01567 -1.09293 D22 -1.08094 -0.00024 0.00000 -0.00330 -0.00329 -1.08423 D23 1.02097 0.00070 -0.00001 0.02568 0.02566 1.04663 D24 -3.10658 -0.00058 -0.00002 0.00465 0.00504 -3.10154 D25 -3.12792 0.00008 0.00000 0.00061 0.00062 -3.12730 D26 0.02411 0.00005 0.00000 -0.01018 -0.01015 0.01396 D27 -0.00033 0.00001 0.00000 -0.00358 -0.00355 -0.00388 D28 -3.13149 -0.00002 0.00000 -0.01437 -0.01432 3.13738 D29 3.12796 -0.00006 0.00001 0.00568 0.00567 3.13362 D30 -0.99804 -0.00034 0.00000 -0.00098 -0.00091 -0.99896 D31 0.99006 0.00029 0.00001 0.00917 0.00909 0.99915 D32 -0.00393 -0.00009 0.00000 -0.00436 -0.00436 -0.00828 D33 2.15326 -0.00036 0.00000 -0.01103 -0.01094 2.14232 D34 -2.14183 0.00027 0.00000 -0.00088 -0.00093 -2.14276 D35 2.97464 0.00033 0.00000 0.02996 0.02996 3.00460 D36 -1.25711 0.00038 0.00000 0.03098 0.03101 -1.22610 D37 0.86961 0.00062 0.00000 0.02907 0.02908 0.89869 D38 -1.14439 -0.00001 0.00000 0.02883 0.02881 -1.11558 D39 0.90705 0.00004 0.00000 0.02985 0.02986 0.93690 D40 3.03377 0.00028 0.00000 0.02794 0.02793 3.06169 D41 0.95059 0.00046 0.00001 0.02700 0.02699 0.97758 D42 3.00202 0.00051 0.00001 0.02801 0.02804 3.03006 D43 -1.15444 0.00075 0.00001 0.02611 0.02611 -1.12833 D44 -3.08456 -0.00087 0.00001 -0.01349 -0.01356 -3.09813 D45 -0.97818 -0.00034 -0.00001 0.00070 0.00085 -0.97733 D46 1.04537 -0.00010 0.00002 -0.00284 -0.00319 1.04217 D47 1.04578 -0.00049 0.00001 -0.01659 -0.01664 1.02914 D48 -3.13102 0.00003 -0.00001 -0.00240 -0.00223 -3.13326 D49 -1.10748 0.00027 0.00002 -0.00594 -0.00627 -1.11375 D50 -1.05778 -0.00100 0.00000 -0.01580 -0.01595 -1.07373 D51 1.04860 -0.00047 -0.00001 -0.00161 -0.00154 1.04706 D52 3.07215 -0.00023 0.00002 -0.00515 -0.00558 3.06657 D53 0.11734 -0.00051 0.00000 -0.03582 -0.03582 0.08152 D54 2.23997 -0.00028 0.00000 -0.04056 -0.04057 2.19940 D55 -1.96848 -0.00018 -0.00001 -0.03743 -0.03741 -2.00589 D56 -1.97165 -0.00076 -0.00001 -0.03838 -0.03837 -2.01002 D57 0.15098 -0.00052 -0.00001 -0.04312 -0.04312 0.10786 D58 2.22572 -0.00042 -0.00001 -0.04000 -0.03996 2.18576 D59 2.23715 -0.00054 -0.00001 -0.04144 -0.04147 2.19568 D60 -1.92340 -0.00031 -0.00001 -0.04618 -0.04622 -1.96962 D61 0.15134 -0.00021 -0.00001 -0.04305 -0.04306 0.10828 D62 0.04598 -0.00002 0.00001 -0.00771 -0.00776 0.03823 D63 -2.06886 0.00034 0.00003 -0.01876 -0.01875 -2.08761 D64 2.17443 0.00030 0.00005 -0.02656 -0.02680 2.14763 D65 2.16399 -0.00038 -0.00002 -0.00781 -0.00795 2.15604 D66 0.04915 -0.00003 0.00000 -0.01886 -0.01895 0.03021 D67 -1.99074 -0.00006 0.00003 -0.02666 -0.02699 -2.01774 D68 -2.08757 -0.00049 -0.00004 0.00219 0.00168 -2.08589 D69 2.08078 -0.00014 -0.00003 -0.00886 -0.00932 2.07146 D70 0.04089 -0.00017 0.00000 -0.01665 -0.01737 0.02352 D71 0.95597 0.00030 -0.00001 0.10047 0.10049 1.05646 D72 -2.19862 0.00068 -0.00002 0.08467 0.08427 -2.11435 D73 -1.21280 0.00118 0.00000 0.11552 0.11530 -1.09750 D74 1.91580 0.00156 -0.00001 0.09972 0.09908 2.01488 D75 3.03196 0.00041 0.00001 0.09528 0.09508 3.12704 D76 -0.12263 0.00079 0.00001 0.07948 0.07886 -0.04377 D77 -1.00790 -0.00002 0.00000 -0.08957 -0.08960 -1.09750 D78 2.13636 0.00006 0.00001 -0.05608 -0.05648 2.07989 D79 -3.09346 -0.00020 -0.00001 -0.08038 -0.08035 3.10938 D80 0.05081 -0.00013 0.00000 -0.04689 -0.04722 0.00358 D81 1.15521 -0.00148 0.00000 -0.10971 -0.10956 1.04565 D82 -1.98371 -0.00141 0.00001 -0.07622 -0.07644 -2.06015 D83 0.16089 -0.00094 0.00000 -0.11247 -0.11255 0.04834 D84 -2.99114 -0.00066 -0.00001 -0.12523 -0.12574 -3.11688 D85 -0.13196 0.00075 0.00000 0.10003 0.10004 -0.03192 D86 3.01178 0.00081 0.00001 0.12701 0.12724 3.13902 Item Value Threshold Converged? Maximum Force 0.005775 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.200196 0.001800 NO RMS Displacement 0.026948 0.001200 NO Predicted change in Energy=-1.241955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119595 -1.129410 -0.229657 2 1 0 0.973075 -2.237686 -0.276572 3 6 0 0.561268 -0.530726 1.028537 4 1 0 0.096993 -1.178216 1.778022 5 6 0 0.713756 0.801982 1.118844 6 1 0 0.392039 1.431075 1.954117 7 6 0 1.394640 1.429942 -0.063748 8 1 0 1.496772 2.538897 0.042511 9 6 0 2.765152 0.760013 -0.240736 10 1 0 3.218538 1.118487 -1.201614 11 1 0 3.441864 1.068887 0.594610 12 6 0 2.610257 -0.760893 -0.269823 13 1 0 3.083988 -1.184338 -1.190959 14 1 0 3.116115 -1.221028 0.617095 15 6 0 0.590962 1.085689 -1.327016 16 1 0 1.099488 1.503185 -2.235763 17 6 0 0.456195 -0.458818 -1.440044 18 1 0 0.923697 -0.827660 -2.390218 19 6 0 -0.833475 1.576984 -1.290893 20 6 0 -1.034746 -0.696250 -1.491787 21 8 0 -1.335693 2.683498 -1.196930 22 8 0 -1.707400 -1.708539 -1.608538 23 8 0 -1.732681 0.497235 -1.427833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118903 0.000000 3 C 1.501069 2.187832 0.000000 4 H 2.253635 2.472115 1.093856 0.000000 5 C 2.390279 3.354700 1.344439 2.176257 0.000000 6 H 3.443006 4.332826 2.175775 2.631817 1.094048 7 C 2.579430 3.697906 2.394121 3.446518 1.502152 8 H 3.697677 4.815789 3.357082 4.334548 2.188260 9 C 2.505573 3.492710 2.852046 3.866676 2.461391 10 H 3.225415 4.142669 3.841167 4.888468 3.429087 11 H 3.302250 4.217499 3.323385 4.199773 2.790813 12 C 1.536064 2.204843 2.436612 3.268688 2.822710 13 H 2.187683 2.530139 3.423083 4.211535 3.859878 14 H 2.170593 2.534729 2.678255 3.234916 3.180511 15 C 2.527907 3.506318 2.856975 3.874342 2.465319 16 H 3.309897 4.224752 3.883572 4.930048 3.448748 17 C 1.534546 2.187512 2.471863 3.317003 2.864238 18 H 2.190309 2.541282 3.450712 4.263866 3.874703 19 C 3.502182 4.340989 3.430380 4.227900 2.966713 20 C 2.534124 2.807867 2.987757 3.493533 3.480999 21 O 4.637060 5.513213 4.345388 5.080921 3.619827 22 O 3.198219 3.039585 3.672637 3.873741 4.427564 23 O 3.495294 4.015758 3.514635 4.053683 3.544501 6 7 8 9 10 6 H 0.000000 7 C 2.253217 0.000000 8 H 2.470211 1.118706 0.000000 9 C 3.301419 1.535719 2.203053 0.000000 10 H 4.247993 2.172176 2.555365 1.121316 0.000000 11 H 3.358701 2.180579 2.499825 1.118546 1.810733 12 C 3.830290 2.513951 3.496571 1.529049 2.184104 13 H 4.896782 3.310433 4.231215 2.187483 2.306777 14 H 4.030120 3.233368 4.133940 2.187138 2.965051 15 C 3.305252 1.536312 2.192695 2.452177 2.630771 16 H 4.249798 2.193201 2.533983 2.703123 2.389106 17 C 3.885375 2.518389 3.502437 2.873181 3.189872 18 H 4.925220 3.275823 4.192886 3.245294 3.235206 19 C 3.471781 2.547941 2.851893 3.836716 4.078848 20 C 4.293656 3.530142 4.385069 4.257353 4.633346 21 O 3.805616 3.210953 3.095154 4.629365 4.815630 22 O 5.192045 4.675371 5.570762 5.288511 5.694078 23 O 4.101717 3.537062 4.093857 4.659265 4.995168 11 12 13 14 15 11 H 0.000000 12 C 2.187900 0.000000 13 H 2.897128 1.119026 0.000000 14 H 2.313078 1.119929 1.808712 0.000000 15 C 3.438106 2.933441 3.374421 3.934071 0.000000 16 H 3.699507 3.357587 3.500376 4.430228 1.121929 17 C 3.922744 2.469950 2.737467 3.447893 1.554490 18 H 4.341342 2.710169 2.496457 3.742375 2.214050 19 C 4.700192 4.285737 4.793893 5.202745 1.507215 20 C 5.244883 3.844922 4.158450 4.685341 2.417723 21 O 5.351787 5.319198 5.873140 6.193109 2.506374 22 O 6.251630 4.618696 4.838033 5.334549 3.628971 23 O 5.585068 4.667439 5.107260 5.535791 2.399116 16 17 18 19 20 16 H 0.000000 17 C 2.212792 0.000000 18 H 2.342561 1.121354 0.000000 19 C 2.152806 2.414536 3.174663 0.000000 20 C 3.153724 1.510614 2.158691 2.290953 0.000000 21 O 2.898693 3.625481 4.342465 1.218779 3.405908 22 O 4.311288 2.504263 2.882646 3.414573 1.220992 23 O 3.112213 2.388590 3.120558 1.411802 1.384056 21 22 23 21 O 0.000000 22 O 4.426915 0.000000 23 O 2.233979 2.213308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.053497 1.286063 -0.127820 2 1 0 1.022687 2.402609 -0.193561 3 6 0 0.975519 0.630683 -1.476006 4 1 0 0.918908 1.248193 -2.377115 5 6 0 1.004332 -0.712895 -1.437472 6 1 0 0.971838 -1.382031 -2.302424 7 6 0 1.089628 -1.292060 -0.054087 8 1 0 1.103311 -2.410664 -0.060423 9 6 0 2.343237 -0.724758 0.627870 10 1 0 2.338085 -1.036423 1.704990 11 1 0 3.256575 -1.158222 0.149260 12 6 0 2.357015 0.800691 0.523905 13 1 0 2.471744 1.260393 1.537675 14 1 0 3.219086 1.140527 -0.105052 15 6 0 -0.104641 -0.776635 0.763418 16 1 0 -0.045372 -1.155881 1.817640 17 6 0 -0.103068 0.777723 0.743259 18 1 0 -0.011467 1.186186 1.783548 19 6 0 -1.443505 -1.150145 0.180641 20 6 0 -1.457491 1.140766 0.181393 21 8 0 -1.985681 -2.215469 -0.057166 22 8 0 -2.006316 2.211297 -0.027356 23 8 0 -2.199569 0.007761 -0.103620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3042448 0.8841162 0.6601025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2317174883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002831 -0.000585 0.001177 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159543555745 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9966 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 0.001432267 -0.001801016 -0.001339800 2 1 -0.000018467 0.000215221 0.000299318 3 6 -0.000599158 0.001233884 0.001161277 4 1 -0.000119201 0.000187273 -0.000139488 5 6 0.000161358 -0.000042147 0.000231635 6 1 0.000051162 -0.000173721 -0.000145221 7 6 -0.000648837 0.000752604 -0.001073733 8 1 -0.000220114 -0.000359183 0.000283791 9 6 0.001153356 -0.001641990 -0.000512552 10 1 0.000894343 -0.000218551 0.001159969 11 1 -0.000354225 -0.000243647 0.000075513 12 6 0.000452742 0.002150589 -0.000506067 13 1 -0.000416901 0.000154224 0.000120623 14 1 0.000345325 0.000271391 -0.000491368 15 6 0.000726649 -0.004781470 0.000006972 16 1 -0.000225922 0.001064470 0.000981568 17 6 0.001208307 0.002437448 0.000733558 18 1 -0.000295259 -0.000941764 0.000838042 19 6 -0.004593280 -0.006363405 -0.001395468 20 6 0.004900816 -0.006392120 -0.002458693 21 8 -0.001071637 -0.002354325 -0.000321141 22 8 -0.000254566 -0.000433905 0.000455354 23 8 -0.002508761 0.017280137 0.002035912 ------------------------------------------------------------------- Cartesian Forces: Max 0.017280137 RMS 0.002722359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009626195 RMS 0.001258082 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 14 DE= -7.56D-04 DEPred=-1.24D-03 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 5.7218D-01 1.3096D+00 Trust test= 6.09D-01 RLast= 4.37D-01 DXMaxT set to 5.72D-01 ITU= 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00662 0.00853 0.01054 0.01422 Eigenvalues --- 0.01472 0.01812 0.02098 0.02474 0.02839 Eigenvalues --- 0.02932 0.03541 0.03560 0.03813 0.04112 Eigenvalues --- 0.04162 0.04488 0.05026 0.05161 0.05876 Eigenvalues --- 0.06263 0.06432 0.06686 0.06955 0.07121 Eigenvalues --- 0.08044 0.08390 0.08510 0.09425 0.09930 Eigenvalues --- 0.10099 0.10451 0.11170 0.13222 0.14027 Eigenvalues --- 0.15027 0.17990 0.19113 0.24079 0.26330 Eigenvalues --- 0.27063 0.27798 0.30784 0.32520 0.33554 Eigenvalues --- 0.35529 0.37375 0.37746 0.38985 0.39957 Eigenvalues --- 0.40337 0.40751 0.41068 0.41689 0.42460 Eigenvalues --- 0.43092 0.44458 0.45473 0.49212 0.57306 Eigenvalues --- 0.63972 0.94392 1.12399 RFO step: Lambda=-1.09252599D-03 EMin= 4.20165680D-03 Quartic linear search produced a step of -0.21758. Iteration 1 RMS(Cart)= 0.02236079 RMS(Int)= 0.00036016 Iteration 2 RMS(Cart)= 0.00041781 RMS(Int)= 0.00011299 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11442 -0.00022 -0.00013 -0.00024 -0.00037 2.11405 R2 2.83661 0.00119 0.00107 -0.00047 0.00063 2.83724 R3 2.90274 0.00060 0.00115 -0.00165 -0.00052 2.90222 R4 2.89987 0.00033 0.00012 0.00238 0.00255 2.90242 R5 2.06709 -0.00016 0.00001 -0.00027 -0.00026 2.06683 R6 2.54062 -0.00108 0.00021 -0.00096 -0.00073 2.53989 R7 2.06745 -0.00023 0.00011 -0.00063 -0.00051 2.06694 R8 2.83866 -0.00033 -0.00021 0.00029 0.00006 2.83872 R9 2.11405 -0.00035 -0.00009 -0.00028 -0.00036 2.11368 R10 2.90209 0.00160 0.00044 0.00246 0.00290 2.90499 R11 2.90321 0.00039 -0.00040 -0.00306 -0.00349 2.89971 R12 2.11898 -0.00070 0.00001 -0.00101 -0.00100 2.11798 R13 2.11375 -0.00023 0.00004 0.00017 0.00021 2.11395 R14 2.88948 -0.00178 -0.00059 -0.00169 -0.00232 2.88716 R15 2.11465 -0.00033 -0.00007 0.00030 0.00023 2.11488 R16 2.11636 -0.00034 0.00014 -0.00084 -0.00070 2.11566 R17 2.12014 -0.00050 -0.00005 0.00065 0.00060 2.12074 R18 2.93756 -0.00207 0.00072 -0.00837 -0.00757 2.92999 R19 2.84822 0.00258 0.00138 0.00436 0.00578 2.85400 R20 2.11905 -0.00052 0.00118 -0.00246 -0.00128 2.11777 R21 2.85465 0.00091 -0.00095 -0.00001 -0.00096 2.85369 R22 2.30316 -0.00172 -0.00044 0.00510 0.00467 2.30783 R23 2.66792 -0.00939 -0.00784 -0.03293 -0.04082 2.62710 R24 2.30734 0.00046 -0.00162 0.00080 -0.00082 2.30652 R25 2.61549 0.00963 0.00883 0.03278 0.04153 2.65702 A1 1.96220 -0.00011 -0.00101 0.00091 -0.00009 1.96211 A2 1.94294 0.00019 0.00221 -0.00533 -0.00311 1.93984 A3 1.92108 0.00018 0.00102 -0.00152 -0.00054 1.92054 A4 1.86209 0.00004 -0.00172 0.00588 0.00412 1.86621 A5 1.90291 -0.00029 -0.00022 0.00166 0.00146 1.90438 A6 1.86928 -0.00002 -0.00036 -0.00143 -0.00175 1.86752 A7 2.08990 0.00017 0.00003 -0.00171 -0.00167 2.08822 A8 1.99267 -0.00016 -0.00024 0.00210 0.00185 1.99452 A9 2.20047 -0.00001 0.00022 -0.00035 -0.00012 2.20035 A10 2.19929 -0.00004 -0.00050 0.00145 0.00097 2.20026 A11 1.99646 -0.00002 0.00107 -0.00441 -0.00339 1.99307 A12 2.08744 0.00007 -0.00058 0.00296 0.00241 2.08985 A13 1.96167 -0.00039 -0.00111 0.00069 -0.00041 1.96127 A14 1.88902 0.00013 0.00160 -0.00847 -0.00690 1.88212 A15 1.89289 0.00007 -0.00011 0.00118 0.00106 1.89395 A16 1.94110 -0.00002 0.00082 -0.00126 -0.00046 1.94064 A17 1.92622 0.00015 0.00123 0.00095 0.00217 1.92839 A18 1.84869 0.00009 -0.00251 0.00720 0.00470 1.85339 A19 1.89667 0.00051 -0.00026 0.00281 0.00259 1.89926 A20 1.91068 0.00011 0.00135 -0.00792 -0.00656 1.90412 A21 1.92378 -0.00030 -0.00069 0.00086 0.00007 1.92385 A22 1.88290 -0.00027 -0.00070 0.00193 0.00122 1.88412 A23 1.92053 -0.00016 0.00032 0.00354 0.00387 1.92440 A24 1.92854 0.00013 -0.00001 -0.00120 -0.00118 1.92735 A25 1.91393 0.00025 0.00129 -0.00123 -0.00005 1.91388 A26 1.91938 -0.00001 0.00001 -0.00431 -0.00427 1.91511 A27 1.89553 0.00002 -0.00025 0.00281 0.00260 1.89813 A28 1.92747 0.00003 0.00026 0.00198 0.00228 1.92976 A29 1.92608 -0.00031 -0.00135 0.00168 0.00034 1.92642 A30 1.88095 0.00002 0.00000 -0.00092 -0.00093 1.88002 A31 1.92361 -0.00066 0.00165 -0.02489 -0.02316 1.90045 A32 1.90475 0.00005 0.00039 0.00800 0.00843 1.91317 A33 1.98411 0.00032 0.00174 0.01805 0.01937 2.00348 A34 1.92851 0.00054 -0.00357 0.01140 0.00772 1.93623 A35 1.90338 -0.00044 -0.00022 -0.01498 -0.01489 1.88848 A36 1.81695 0.00027 -0.00034 0.00478 0.00428 1.82123 A37 1.91703 0.00019 0.00035 -0.00728 -0.00704 1.90999 A38 1.92237 -0.00083 0.00083 -0.01486 -0.01386 1.90851 A39 1.96602 0.00114 0.00359 0.01897 0.02282 1.98883 A40 1.93080 0.00068 -0.00567 0.02514 0.01951 1.95031 A41 1.81752 -0.00114 -0.00048 -0.00283 -0.00328 1.81424 A42 1.90790 -0.00002 0.00099 -0.01753 -0.01663 1.89127 A43 2.32845 0.00060 0.00071 -0.01018 -0.00950 2.31895 A44 1.92871 0.00331 0.00123 0.00734 0.00862 1.93733 A45 2.02570 -0.00391 -0.00188 0.00255 0.00065 2.02635 A46 2.31491 -0.00001 0.00355 0.00647 0.01005 2.32496 A47 1.93969 0.00002 -0.00161 -0.00386 -0.00545 1.93424 A48 2.02810 0.00001 -0.00183 -0.00269 -0.00450 2.02360 A49 1.92069 -0.00246 -0.00134 -0.00161 -0.00303 1.91766 D1 0.02135 0.00004 -0.00187 -0.00120 -0.00307 0.01829 D2 -3.13716 0.00011 -0.00102 0.00135 0.00029 -3.13687 D3 -2.11324 -0.00016 -0.00282 0.00088 -0.00193 -2.11518 D4 1.01143 -0.00008 -0.00198 0.00343 0.00142 1.01286 D5 2.15670 -0.00002 -0.00141 -0.00135 -0.00278 2.15392 D6 -1.00181 0.00005 -0.00056 0.00119 0.00058 -1.00124 D7 3.11589 0.00030 -0.00345 0.02315 0.01971 3.13560 D8 0.99314 0.00011 -0.00462 0.02427 0.01965 1.01280 D9 -1.06128 0.00008 -0.00449 0.02619 0.02170 -1.03958 D10 -1.02064 0.00030 -0.00451 0.02491 0.02041 -1.00023 D11 3.13980 0.00011 -0.00568 0.02602 0.02035 -3.12303 D12 1.08538 0.00008 -0.00554 0.02794 0.02240 1.10778 D13 1.01511 -0.00002 -0.00578 0.02904 0.02328 1.03839 D14 -1.10763 -0.00021 -0.00695 0.03015 0.02322 -1.08441 D15 3.12113 -0.00023 -0.00681 0.03207 0.02527 -3.13679 D16 3.08430 -0.00029 -0.00234 0.00821 0.00584 3.09015 D17 -1.06802 0.00015 -0.00864 0.02511 0.01655 -1.05147 D18 1.06700 0.00032 -0.00416 0.00496 0.00073 1.06773 D19 0.92438 -0.00007 -0.00160 0.00696 0.00534 0.92972 D20 3.05524 0.00037 -0.00789 0.02386 0.01604 3.07128 D21 -1.09293 0.00054 -0.00341 0.00372 0.00023 -1.09270 D22 -1.08423 0.00003 0.00072 -0.00001 0.00070 -1.08353 D23 1.04663 0.00047 -0.00558 0.01689 0.01140 1.05803 D24 -3.10154 0.00064 -0.00110 -0.00325 -0.00441 -3.10595 D25 -3.12730 -0.00001 -0.00014 -0.00083 -0.00092 -3.12822 D26 0.01396 0.00005 0.00221 -0.00706 -0.00484 0.00911 D27 -0.00388 0.00006 0.00077 0.00189 0.00267 -0.00121 D28 3.13738 0.00013 0.00312 -0.00434 -0.00125 3.13613 D29 3.13362 0.00002 -0.00123 0.00275 0.00156 3.13518 D30 -0.99896 -0.00018 0.00020 -0.00439 -0.00414 -1.00310 D31 0.99915 0.00003 -0.00198 0.00028 -0.00166 0.99749 D32 -0.00828 0.00008 0.00095 -0.00305 -0.00209 -0.01037 D33 2.14232 -0.00012 0.00238 -0.01019 -0.00779 2.13453 D34 -2.14276 0.00009 0.00020 -0.00552 -0.00530 -2.14806 D35 3.00460 0.00042 -0.00652 0.03867 0.03214 3.03674 D36 -1.22610 0.00044 -0.00675 0.03813 0.03138 -1.19472 D37 0.89869 0.00048 -0.00633 0.03203 0.02570 0.92439 D38 -1.11558 0.00000 -0.00627 0.03287 0.02661 -1.08898 D39 0.93690 0.00003 -0.00650 0.03233 0.02584 0.96275 D40 3.06169 0.00007 -0.00608 0.02623 0.02017 3.08186 D41 0.97758 0.00023 -0.00587 0.03773 0.03186 1.00944 D42 3.03006 0.00025 -0.00610 0.03718 0.03110 3.06116 D43 -1.12833 0.00029 -0.00568 0.03108 0.02542 -1.10291 D44 -3.09813 -0.00056 0.00295 0.00226 0.00529 -3.09284 D45 -0.97733 -0.00028 -0.00018 0.00580 0.00554 -0.97179 D46 1.04217 0.00028 0.00069 0.02774 0.02856 1.07073 D47 1.02914 -0.00022 0.00362 0.00000 0.00368 1.03282 D48 -3.13326 0.00006 0.00049 0.00354 0.00394 -3.12932 D49 -1.11375 0.00062 0.00136 0.02548 0.02695 -1.08680 D50 -1.07373 -0.00033 0.00347 -0.00332 0.00020 -1.07353 D51 1.04706 -0.00005 0.00034 0.00022 0.00045 1.04752 D52 3.06657 0.00051 0.00121 0.02216 0.02347 3.09004 D53 0.08152 -0.00026 0.00779 -0.03805 -0.03023 0.05128 D54 2.19940 -0.00010 0.00883 -0.04296 -0.03412 2.16528 D55 -2.00589 -0.00026 0.00814 -0.04179 -0.03362 -2.03951 D56 -2.01002 -0.00060 0.00835 -0.04432 -0.03596 -2.04598 D57 0.10786 -0.00043 0.00938 -0.04923 -0.03985 0.06802 D58 2.18576 -0.00059 0.00870 -0.04806 -0.03935 2.14642 D59 2.19568 -0.00024 0.00902 -0.04820 -0.03917 2.15651 D60 -1.96962 -0.00007 0.01006 -0.05310 -0.04306 -2.01268 D61 0.10828 -0.00023 0.00937 -0.05193 -0.04256 0.06572 D62 0.03823 -0.00007 0.00169 -0.01033 -0.00858 0.02964 D63 -2.08761 0.00039 0.00408 -0.00337 0.00078 -2.08683 D64 2.14763 0.00072 0.00583 0.00671 0.01283 2.16046 D65 2.15604 -0.00052 0.00173 -0.02881 -0.02701 2.12904 D66 0.03021 -0.00006 0.00412 -0.02185 -0.01764 0.01257 D67 -2.01774 0.00027 0.00587 -0.01178 -0.00559 -2.02333 D68 -2.08589 -0.00063 -0.00036 -0.03830 -0.03841 -2.12430 D69 2.07146 -0.00017 0.00203 -0.03134 -0.02904 2.04242 D70 0.02352 0.00016 0.00378 -0.02126 -0.01699 0.00652 D71 1.05646 -0.00047 -0.02187 0.05093 0.02902 1.08548 D72 -2.11435 -0.00060 -0.01834 0.03816 0.02008 -2.09427 D73 -1.09750 0.00049 -0.02509 0.08185 0.05685 -1.04065 D74 2.01488 0.00037 -0.02156 0.06908 0.04791 2.06278 D75 3.12704 -0.00007 -0.02069 0.07316 0.05268 -3.10346 D76 -0.04377 -0.00020 -0.01716 0.06039 0.04374 -0.00003 D77 -1.09750 0.00037 0.01950 -0.02905 -0.00951 -1.10701 D78 2.07989 -0.00024 0.01229 -0.02597 -0.01341 2.06648 D79 3.10938 0.00025 0.01748 -0.02840 -0.01090 3.09848 D80 0.00358 -0.00035 0.01028 -0.02532 -0.01481 -0.01122 D81 1.04565 0.00008 0.02384 -0.04776 -0.02392 1.02173 D82 -2.06015 -0.00053 0.01663 -0.04468 -0.02782 -2.08797 D83 0.04834 -0.00015 0.02449 -0.08013 -0.05552 -0.00718 D84 -3.11688 -0.00019 0.02736 -0.09071 -0.06304 3.10327 D85 -0.03192 0.00031 -0.02177 0.06547 0.04368 0.01177 D86 3.13902 -0.00018 -0.02769 0.06778 0.04018 -3.10398 Item Value Threshold Converged? Maximum Force 0.009626 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.163954 0.001800 NO RMS Displacement 0.022374 0.001200 NO Predicted change in Energy=-6.666199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126660 -1.130961 -0.222833 2 1 0 0.987756 -2.240136 -0.266940 3 6 0 0.577610 -0.534906 1.041079 4 1 0 0.124120 -1.186031 1.793807 5 6 0 0.719811 0.798615 1.130425 6 1 0 0.401579 1.425413 1.968397 7 6 0 1.388922 1.427428 -0.058457 8 1 0 1.485618 2.536953 0.044878 9 6 0 2.764642 0.763370 -0.230400 10 1 0 3.232713 1.140984 -1.176170 11 1 0 3.423807 1.060661 0.623129 12 6 0 2.614735 -0.756121 -0.284319 13 1 0 3.068286 -1.162864 -1.223119 14 1 0 3.141595 -1.230774 0.582012 15 6 0 0.582787 1.073287 -1.315162 16 1 0 1.105393 1.497000 -2.213377 17 6 0 0.446077 -0.466958 -1.429016 18 1 0 0.904846 -0.855714 -2.374696 19 6 0 -0.841161 1.576573 -1.316806 20 6 0 -1.045095 -0.696186 -1.494450 21 8 0 -1.326434 2.696780 -1.283691 22 8 0 -1.731818 -1.696546 -1.626568 23 8 0 -1.742050 0.522440 -1.416119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118708 0.000000 3 C 1.501403 2.187908 0.000000 4 H 2.252766 2.470564 1.093717 0.000000 5 C 2.391673 3.355359 1.344054 2.175717 0.000000 6 H 3.444167 4.333196 2.175720 2.631940 1.093775 7 C 2.577045 3.695325 2.391226 3.443948 1.502184 8 H 3.695147 4.813073 3.354580 4.332787 2.187851 9 C 2.504303 3.489944 2.843464 3.856155 2.456506 10 H 3.241303 4.159147 3.843744 4.888672 3.428159 11 H 3.285688 4.197836 3.289582 4.160054 2.763623 12 C 1.535791 2.202195 2.440388 3.272093 2.830096 13 H 2.184376 2.530493 3.424089 4.215506 3.860299 14 H 2.172027 2.525581 2.696107 3.252016 3.206902 15 C 2.519463 3.498791 2.852750 3.870476 2.464775 16 H 3.296801 4.215286 3.872813 4.921288 3.437649 17 C 1.535894 2.188149 2.474527 3.317727 2.868335 18 H 2.180706 2.523119 3.446377 4.253829 3.880324 19 C 3.521341 4.360553 3.468555 4.270792 3.005128 20 C 2.553931 2.832498 3.014646 3.524152 3.498470 21 O 4.668478 5.546385 4.412904 5.162491 3.690271 22 O 3.234386 3.088715 3.714728 3.924806 4.453911 23 O 3.519541 4.050219 3.540710 4.087187 3.552735 6 7 8 9 10 6 H 0.000000 7 C 2.254549 0.000000 8 H 2.471961 1.118514 0.000000 9 C 3.295008 1.537252 2.203923 0.000000 10 H 4.240816 2.175063 2.547946 1.120787 0.000000 11 H 3.328161 2.177116 2.504074 1.118656 1.811200 12 C 3.838213 2.514263 3.496800 1.527819 2.185475 13 H 4.898600 3.299442 4.219159 2.188166 2.310186 14 H 4.060183 3.247785 4.150487 2.186028 2.953768 15 C 3.307354 1.534463 2.192517 2.456267 2.654432 16 H 4.241193 2.174606 2.515112 2.687660 2.393332 17 C 3.889147 2.521128 3.503782 2.885504 3.227189 18 H 4.931458 3.288165 4.207353 3.267763 3.292754 19 C 3.515653 2.564947 2.861889 3.852712 4.099507 20 C 4.311074 3.535004 4.384886 4.271091 4.666491 21 O 3.895956 3.238148 3.114205 4.645901 4.818493 22 O 5.217450 4.685851 5.573880 5.312120 5.735939 23 O 4.106758 3.530614 4.075613 4.666289 5.018809 11 12 13 14 15 11 H 0.000000 12 C 2.186036 0.000000 13 H 2.911888 1.119149 0.000000 14 H 2.309114 1.119557 1.807895 0.000000 15 C 3.439262 2.922017 3.344630 3.931345 0.000000 16 H 3.689336 3.328052 3.450861 4.404665 1.122248 17 C 3.925786 2.469216 2.720783 3.448691 1.550486 18 H 4.359427 2.702464 2.470008 3.726371 2.224270 19 C 4.713752 4.295429 4.774627 5.229633 1.510273 20 C 5.248022 3.855174 4.148652 4.703813 2.411053 21 O 5.373791 5.334236 5.849280 6.234566 2.506360 22 O 6.264487 4.645272 4.846502 5.370748 3.623029 23 O 5.579812 4.679452 5.100670 5.560242 2.391337 16 17 18 19 20 16 H 0.000000 17 C 2.215187 0.000000 18 H 2.366749 1.120674 0.000000 19 C 2.144584 2.417766 3.175483 0.000000 20 C 3.154602 1.510106 2.145356 2.288795 0.000000 21 O 2.866630 3.629345 4.334641 1.221249 3.411127 22 O 4.311942 2.508812 2.866826 3.406249 1.220558 23 O 3.113410 2.401453 3.134364 1.390203 1.406034 21 22 23 21 O 0.000000 22 O 4.425292 0.000000 23 O 2.217663 2.228966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.076440 1.283065 -0.110218 2 1 0 1.061246 2.400460 -0.162222 3 6 0 1.017893 0.645751 -1.468383 4 1 0 0.984901 1.276750 -2.361115 5 6 0 1.028274 -0.698126 -1.449122 6 1 0 1.004157 -1.354850 -2.323465 7 6 0 1.083940 -1.293673 -0.071159 8 1 0 1.084629 -2.412021 -0.090417 9 6 0 2.340754 -0.749159 0.626743 10 1 0 2.340961 -1.095233 1.692761 11 1 0 3.248519 -1.170803 0.127171 12 6 0 2.359223 0.777343 0.566073 13 1 0 2.440054 1.210744 1.594724 14 1 0 3.241583 1.133352 -0.023931 15 6 0 -0.113061 -0.771112 0.734257 16 1 0 -0.049535 -1.171653 1.780666 17 6 0 -0.104345 0.779349 0.732984 18 1 0 -0.023633 1.194933 1.770619 19 6 0 -1.464928 -1.138270 0.169831 20 6 0 -1.457954 1.150507 0.175846 21 8 0 -2.022137 -2.207764 -0.022910 22 8 0 -2.018592 2.217522 -0.016317 23 8 0 -2.200558 -0.000474 -0.141510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3053174 0.8747886 0.6550261 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6514854607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003182 0.003032 0.002575 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159777692278 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9966 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 -0.001084043 -0.002443081 -0.000780056 2 1 -0.000189207 0.000043261 0.000435837 3 6 -0.000921182 0.000291356 0.000736004 4 1 -0.000128927 0.000122832 -0.000020648 5 6 0.000289888 -0.000077580 0.000112717 6 1 -0.000053093 -0.000074319 -0.000127341 7 6 -0.001505412 0.000137477 0.000709687 8 1 -0.000254642 -0.000249891 0.000068115 9 6 0.000489656 -0.000383891 -0.000578276 10 1 0.000728419 -0.000357132 0.000977297 11 1 0.000041556 -0.000169311 -0.000067418 12 6 0.000054043 0.001902688 -0.000792752 13 1 -0.000089171 0.000296068 0.000090792 14 1 0.000200488 0.000179082 -0.000238012 15 6 0.002740095 -0.000371769 -0.003731517 16 1 -0.000089611 0.000001254 -0.000593731 17 6 -0.000262345 0.001759353 0.001320020 18 1 0.000704384 0.000585280 -0.000497473 19 6 0.003426706 0.003975484 0.002123376 20 6 -0.003191198 0.002190239 0.001684078 21 8 0.000547482 -0.001684965 0.000495313 22 8 0.001310624 0.003882410 0.000853295 23 8 -0.002764507 -0.009554845 -0.002179307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554845 RMS 0.001792803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005767096 RMS 0.000865383 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -2.34D-04 DEPred=-6.67D-04 R= 3.51D-01 Trust test= 3.51D-01 RLast= 2.49D-01 DXMaxT set to 5.72D-01 ITU= 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00713 0.00853 0.01054 0.01455 Eigenvalues --- 0.01490 0.02015 0.02094 0.02479 0.02830 Eigenvalues --- 0.02959 0.03521 0.03551 0.03833 0.04122 Eigenvalues --- 0.04261 0.04486 0.04994 0.05169 0.05868 Eigenvalues --- 0.06177 0.06480 0.06764 0.07042 0.07319 Eigenvalues --- 0.08060 0.08384 0.08485 0.09471 0.09933 Eigenvalues --- 0.10131 0.10641 0.11441 0.13333 0.14700 Eigenvalues --- 0.14985 0.18115 0.19074 0.24102 0.26427 Eigenvalues --- 0.27659 0.29518 0.30181 0.31912 0.33611 Eigenvalues --- 0.35635 0.37648 0.38699 0.38989 0.39960 Eigenvalues --- 0.40309 0.40814 0.41091 0.41604 0.42720 Eigenvalues --- 0.43135 0.44654 0.45404 0.49361 0.57179 Eigenvalues --- 0.63802 0.95367 1.12701 RFO step: Lambda=-2.97884890D-04 EMin= 4.46328436D-03 Quartic linear search produced a step of -0.38442. Iteration 1 RMS(Cart)= 0.01298434 RMS(Int)= 0.00013664 Iteration 2 RMS(Cart)= 0.00016884 RMS(Int)= 0.00005167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11405 -0.00004 0.00014 -0.00083 -0.00069 2.11336 R2 2.83724 0.00064 -0.00024 0.00317 0.00290 2.84014 R3 2.90222 0.00097 0.00020 0.00016 0.00034 2.90256 R4 2.90242 -0.00055 -0.00098 -0.00016 -0.00119 2.90123 R5 2.06683 -0.00003 0.00010 -0.00028 -0.00018 2.06665 R6 2.53989 -0.00023 0.00028 -0.00005 0.00019 2.54009 R7 2.06694 -0.00012 0.00020 -0.00027 -0.00007 2.06687 R8 2.83872 0.00027 -0.00002 0.00036 0.00033 2.83905 R9 2.11368 -0.00026 0.00014 -0.00055 -0.00041 2.11327 R10 2.90499 0.00075 -0.00111 0.00025 -0.00085 2.90413 R11 2.89971 0.00014 0.00134 0.00051 0.00194 2.90166 R12 2.11798 -0.00064 0.00038 -0.00161 -0.00123 2.11675 R13 2.11395 -0.00007 -0.00008 0.00052 0.00044 2.11439 R14 2.88716 -0.00082 0.00089 -0.00346 -0.00259 2.88457 R15 2.11488 -0.00022 -0.00009 0.00000 -0.00009 2.11479 R16 2.11566 -0.00017 0.00027 -0.00056 -0.00029 2.11537 R17 2.12074 0.00043 -0.00023 -0.00110 -0.00133 2.11941 R18 2.92999 -0.00173 0.00291 0.00153 0.00454 2.93453 R19 2.85400 -0.00050 -0.00222 0.00462 0.00243 2.85643 R20 2.11777 0.00051 0.00049 0.00064 0.00113 2.11890 R21 2.85369 0.00063 0.00037 0.00131 0.00167 2.85535 R22 2.30783 -0.00175 -0.00179 -0.00242 -0.00422 2.30361 R23 2.62710 0.00538 0.01569 -0.00063 0.01504 2.64215 R24 2.30652 -0.00401 0.00032 -0.00340 -0.00309 2.30343 R25 2.65702 -0.00577 -0.01597 0.00632 -0.00970 2.64732 A1 1.96211 -0.00022 0.00004 -0.00219 -0.00217 1.95994 A2 1.93984 0.00046 0.00119 0.00217 0.00334 1.94318 A3 1.92054 0.00036 0.00021 0.00346 0.00368 1.92422 A4 1.86621 0.00013 -0.00158 0.00239 0.00084 1.86705 A5 1.90438 -0.00020 -0.00056 -0.00443 -0.00502 1.89936 A6 1.86752 -0.00056 0.00067 -0.00154 -0.00087 1.86665 A7 2.08822 0.00034 0.00064 -0.00010 0.00054 2.08877 A8 1.99452 -0.00046 -0.00071 -0.00018 -0.00091 1.99361 A9 2.20035 0.00011 0.00005 0.00036 0.00041 2.20076 A10 2.20026 -0.00020 -0.00037 -0.00017 -0.00055 2.19971 A11 1.99307 0.00037 0.00130 0.00050 0.00181 1.99488 A12 2.08985 -0.00017 -0.00093 -0.00032 -0.00126 2.08859 A13 1.96127 -0.00025 0.00016 -0.00308 -0.00293 1.95834 A14 1.88212 0.00031 0.00265 -0.00469 -0.00204 1.88008 A15 1.89395 -0.00019 -0.00041 0.00621 0.00584 1.89979 A16 1.94064 0.00006 0.00018 0.00220 0.00237 1.94301 A17 1.92839 0.00023 -0.00083 -0.00054 -0.00140 1.92698 A18 1.85339 -0.00016 -0.00181 0.00011 -0.00167 1.85172 A19 1.89926 0.00056 -0.00099 0.00316 0.00213 1.90139 A20 1.90412 0.00035 0.00252 -0.00230 0.00022 1.90435 A21 1.92385 -0.00058 -0.00003 -0.00102 -0.00101 1.92284 A22 1.88412 -0.00034 -0.00047 -0.00119 -0.00165 1.88247 A23 1.92440 -0.00007 -0.00149 0.00524 0.00376 1.92816 A24 1.92735 0.00010 0.00046 -0.00386 -0.00343 1.92392 A25 1.91388 0.00065 0.00002 0.00367 0.00370 1.91759 A26 1.91511 0.00010 0.00164 -0.00344 -0.00179 1.91332 A27 1.89813 -0.00024 -0.00100 0.00219 0.00117 1.89930 A28 1.92976 -0.00032 -0.00088 0.00067 -0.00022 1.92954 A29 1.92642 -0.00030 -0.00013 -0.00273 -0.00286 1.92356 A30 1.88002 0.00011 0.00036 -0.00044 -0.00008 1.87994 A31 1.90045 0.00055 0.00890 0.00486 0.01382 1.91426 A32 1.91317 0.00006 -0.00324 -0.00120 -0.00465 1.90852 A33 2.00348 -0.00086 -0.00745 -0.01628 -0.02377 1.97971 A34 1.93623 0.00024 -0.00297 0.00766 0.00472 1.94095 A35 1.88848 0.00068 0.00572 0.01112 0.01688 1.90537 A36 1.82123 -0.00070 -0.00165 -0.00587 -0.00767 1.81356 A37 1.90999 0.00059 0.00271 0.00177 0.00453 1.91452 A38 1.90851 0.00025 0.00533 -0.00325 0.00205 1.91056 A39 1.98883 -0.00120 -0.00877 0.00035 -0.00857 1.98026 A40 1.95031 -0.00074 -0.00750 -0.00155 -0.00907 1.94125 A41 1.81424 0.00041 0.00126 0.00278 0.00411 1.81835 A42 1.89127 0.00064 0.00639 0.00013 0.00656 1.89783 A43 2.31895 0.00017 0.00365 0.00105 0.00467 2.32362 A44 1.93733 0.00000 -0.00331 0.00808 0.00482 1.94214 A45 2.02635 -0.00016 -0.00025 -0.00898 -0.00927 2.01708 A46 2.32496 0.00046 -0.00386 0.00443 0.00056 2.32551 A47 1.93424 0.00169 0.00209 0.00183 0.00391 1.93815 A48 2.02360 -0.00215 0.00173 -0.00596 -0.00424 2.01936 A49 1.91766 -0.00140 0.00116 -0.00671 -0.00555 1.91211 D1 0.01829 -0.00002 0.00118 -0.00538 -0.00420 0.01409 D2 -3.13687 0.00005 -0.00011 -0.00019 -0.00029 -3.13716 D3 -2.11518 -0.00054 0.00074 -0.00835 -0.00759 -2.12277 D4 1.01286 -0.00048 -0.00055 -0.00316 -0.00368 1.00918 D5 2.15392 0.00015 0.00107 -0.00559 -0.00450 2.14941 D6 -1.00124 0.00022 -0.00022 -0.00040 -0.00059 -1.00183 D7 3.13560 0.00019 -0.00758 0.01644 0.00886 -3.13873 D8 1.01280 0.00010 -0.00756 0.01546 0.00790 1.02070 D9 -1.03958 0.00006 -0.00834 0.01668 0.00834 -1.03124 D10 -1.00023 0.00029 -0.00785 0.01664 0.00879 -0.99144 D11 -3.12303 0.00020 -0.00782 0.01566 0.00783 -3.11520 D12 1.10778 0.00016 -0.00861 0.01688 0.00827 1.11605 D13 1.03839 -0.00016 -0.00895 0.01194 0.00297 1.04136 D14 -1.08441 -0.00024 -0.00893 0.01096 0.00201 -1.08240 D15 -3.13679 -0.00029 -0.00971 0.01218 0.00245 -3.13434 D16 3.09015 0.00017 -0.00225 0.01200 0.00977 3.09991 D17 -1.05147 -0.00020 -0.00636 0.00913 0.00275 -1.04872 D18 1.06773 -0.00001 -0.00028 0.00713 0.00685 1.07458 D19 0.92972 0.00034 -0.00205 0.01544 0.01342 0.94314 D20 3.07128 -0.00004 -0.00617 0.01256 0.00640 3.07769 D21 -1.09270 0.00016 -0.00009 0.01057 0.01051 -1.08219 D22 -1.08353 0.00059 -0.00027 0.01567 0.01541 -1.06812 D23 1.05803 0.00021 -0.00438 0.01280 0.00839 1.06643 D24 -3.10595 0.00041 0.00170 0.01081 0.01250 -3.09345 D25 -3.12822 -0.00024 0.00036 -0.00198 -0.00162 -3.12985 D26 0.00911 -0.00007 0.00186 -0.00283 -0.00095 0.00816 D27 -0.00121 -0.00016 -0.00103 0.00360 0.00258 0.00137 D28 3.13613 0.00000 0.00048 0.00275 0.00325 3.13938 D29 3.13518 -0.00028 -0.00060 -0.00021 -0.00082 3.13437 D30 -1.00310 -0.00015 0.00159 -0.00271 -0.00115 -1.00425 D31 0.99749 -0.00027 0.00064 -0.00185 -0.00120 0.99630 D32 -0.01037 -0.00013 0.00080 -0.00100 -0.00020 -0.01057 D33 2.13453 0.00000 0.00299 -0.00350 -0.00052 2.13401 D34 -2.14806 -0.00013 0.00204 -0.00264 -0.00058 -2.14864 D35 3.03674 0.00001 -0.01236 0.02493 0.01260 3.04933 D36 -1.19472 0.00012 -0.01206 0.02400 0.01195 -1.18277 D37 0.92439 0.00010 -0.00988 0.01709 0.00722 0.93161 D38 -1.08898 -0.00005 -0.01023 0.01931 0.00907 -1.07990 D39 0.96275 0.00006 -0.00994 0.01838 0.00843 0.97118 D40 3.08186 0.00004 -0.00775 0.01147 0.00370 3.08556 D41 1.00944 0.00016 -0.01225 0.01996 0.00767 1.01711 D42 3.06116 0.00027 -0.01196 0.01903 0.00703 3.06819 D43 -1.10291 0.00025 -0.00977 0.01212 0.00229 -1.10062 D44 -3.09284 -0.00027 -0.00203 0.00527 0.00317 -3.08966 D45 -0.97179 0.00041 -0.00213 0.01700 0.01482 -0.95697 D46 1.07073 -0.00098 -0.01098 -0.00165 -0.01257 1.05816 D47 1.03282 0.00002 -0.00142 0.00530 0.00383 1.03665 D48 -3.12932 0.00070 -0.00151 0.01703 0.01548 -3.11384 D49 -1.08680 -0.00069 -0.01036 -0.00163 -0.01191 -1.09871 D50 -1.07353 -0.00008 -0.00008 0.00289 0.00277 -1.07076 D51 1.04752 0.00060 -0.00017 0.01462 0.01442 1.06194 D52 3.09004 -0.00079 -0.00902 -0.00404 -0.01297 3.07707 D53 0.05128 -0.00032 0.01162 -0.02215 -0.01056 0.04072 D54 2.16528 0.00002 0.01312 -0.02361 -0.01051 2.15477 D55 -2.03951 -0.00024 0.01293 -0.02547 -0.01256 -2.05207 D56 -2.04598 -0.00060 0.01382 -0.02878 -0.01498 -2.06096 D57 0.06802 -0.00026 0.01532 -0.03024 -0.01493 0.05309 D58 2.14642 -0.00052 0.01512 -0.03210 -0.01698 2.12943 D59 2.15651 -0.00019 0.01506 -0.02819 -0.01315 2.14336 D60 -2.01268 0.00015 0.01655 -0.02965 -0.01310 -2.02578 D61 0.06572 -0.00012 0.01636 -0.03151 -0.01515 0.05057 D62 0.02964 -0.00035 0.00330 -0.02276 -0.01947 0.01018 D63 -2.08683 -0.00059 -0.00030 -0.01886 -0.01917 -2.10600 D64 2.16046 -0.00122 -0.00493 -0.01985 -0.02488 2.13558 D65 2.12904 0.00053 0.01038 -0.01262 -0.00225 2.12679 D66 0.01257 0.00029 0.00678 -0.00871 -0.00196 0.01061 D67 -2.02333 -0.00034 0.00215 -0.00971 -0.00766 -2.03099 D68 -2.12430 0.00106 0.01477 0.00079 0.01552 -2.10878 D69 2.04242 0.00082 0.01116 0.00470 0.01581 2.05823 D70 0.00652 0.00019 0.00653 0.00370 0.01010 0.01662 D71 1.08548 0.00036 -0.01116 -0.00166 -0.01298 1.07251 D72 -2.09427 0.00045 -0.00772 0.00326 -0.00474 -2.09901 D73 -1.04065 -0.00028 -0.02185 -0.00528 -0.02713 -1.06778 D74 2.06278 -0.00019 -0.01842 -0.00035 -0.01889 2.04389 D75 -3.10346 -0.00052 -0.02025 -0.01629 -0.03652 -3.13998 D76 -0.00003 -0.00044 -0.01682 -0.01137 -0.02828 -0.02830 D77 -1.10701 0.00027 0.00365 0.02163 0.02531 -1.08170 D78 2.06648 0.00042 0.00516 0.00896 0.01411 2.08059 D79 3.09848 -0.00008 0.00419 0.01749 0.02173 3.12021 D80 -0.01122 0.00007 0.00569 0.00483 0.01053 -0.00069 D81 1.02173 0.00026 0.00919 0.01778 0.02697 1.04870 D82 -2.08797 0.00041 0.01069 0.00512 0.01577 -2.07220 D83 -0.00718 0.00051 0.02134 0.01501 0.03631 0.02914 D84 3.10327 0.00059 0.02423 0.01919 0.04326 -3.13666 D85 0.01177 -0.00037 -0.01679 -0.01242 -0.02911 -0.01734 D86 -3.10398 -0.00029 -0.01545 -0.02287 -0.03823 3.14098 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.085084 0.001800 NO RMS Displacement 0.013030 0.001200 NO Predicted change in Energy=-3.009823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127612 -1.133104 -0.228865 2 1 0 0.989285 -2.242116 -0.269461 3 6 0 0.571019 -0.534850 1.032530 4 1 0 0.111036 -1.184211 1.782699 5 6 0 0.711962 0.799083 1.119230 6 1 0 0.387739 1.427446 1.953679 7 6 0 1.387537 1.427695 -0.066319 8 1 0 1.479849 2.537186 0.039008 9 6 0 2.764873 0.764889 -0.225665 10 1 0 3.247325 1.149177 -1.160690 11 1 0 3.413133 1.054759 0.638999 12 6 0 2.614632 -0.752898 -0.287308 13 1 0 3.068664 -1.154792 -1.227905 14 1 0 3.143430 -1.229282 0.576691 15 6 0 0.595822 1.074193 -1.333582 16 1 0 1.118363 1.491344 -2.234024 17 6 0 0.447910 -0.468349 -1.434330 18 1 0 0.902715 -0.858729 -2.381964 19 6 0 -0.830097 1.575229 -1.310734 20 6 0 -1.045224 -0.694692 -1.483373 21 8 0 -1.321195 2.688915 -1.243441 22 8 0 -1.735484 -1.694531 -1.581544 23 8 0 -1.740509 0.519945 -1.422030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118343 0.000000 3 C 1.502937 2.187438 0.000000 4 H 2.254424 2.470192 1.093622 0.000000 5 C 2.392378 3.354737 1.344157 2.175950 0.000000 6 H 3.444898 4.332424 2.175479 2.631834 1.093739 7 C 2.579084 3.696943 2.392855 3.445342 1.502359 8 H 3.696871 4.814305 3.354170 4.331617 2.185757 9 C 2.506594 3.492379 2.843478 3.856859 2.454456 10 H 3.251198 4.170600 3.848217 4.893316 3.427633 11 H 3.280784 4.191626 3.280143 4.150287 2.755416 12 C 1.535969 2.204505 2.442513 3.277034 2.829690 13 H 2.183171 2.534700 3.425219 4.220446 3.857553 14 H 2.172946 2.526292 2.703206 3.263725 3.212577 15 C 2.524947 3.505006 2.861489 3.878996 2.470923 16 H 3.302798 4.220769 3.882708 4.930250 3.448000 17 C 1.535265 2.190036 2.470825 3.312887 2.863001 18 H 2.182131 2.526643 3.445822 4.251719 3.878542 19 C 3.512568 4.355057 3.450572 4.250832 2.980785 20 C 2.547000 2.829722 2.994588 3.499113 3.477442 21 O 4.651220 5.531910 4.376435 5.119563 3.645190 22 O 3.215938 3.073398 3.673989 3.871459 4.416139 23 O 3.518854 4.050824 3.532792 4.074636 3.542674 6 7 8 9 10 6 H 0.000000 7 C 2.253883 0.000000 8 H 2.467831 1.118296 0.000000 9 C 3.292307 1.536801 2.205079 0.000000 10 H 4.237211 2.175782 2.547512 1.120138 0.000000 11 H 3.319682 2.177061 2.509017 1.118888 1.809776 12 C 3.838616 2.511888 3.495549 1.526449 2.186546 13 H 4.896712 3.293130 4.214273 2.186767 2.311863 14 H 4.067939 3.249023 4.152455 2.182612 2.947262 15 C 3.312728 1.535490 2.192226 2.455184 2.658191 16 H 4.251441 2.185280 2.528068 2.696709 2.408651 17 C 3.882816 2.519788 3.502693 2.889648 3.244686 18 H 4.928447 3.290136 4.210276 3.279236 3.319697 19 C 3.487314 2.547202 2.843065 3.841593 4.102366 20 C 4.286044 3.525747 4.374776 4.269548 4.682942 21 O 3.838403 3.211468 3.084404 4.629655 4.821724 22 O 5.172293 4.668775 5.556256 5.304749 5.752580 23 O 4.092482 3.527979 4.071191 4.667950 5.034155 11 12 13 14 15 11 H 0.000000 12 C 2.182493 0.000000 13 H 2.913092 1.119101 0.000000 14 H 2.300753 1.119404 1.807680 0.000000 15 C 3.439287 2.916940 3.330839 3.930069 0.000000 16 H 3.702815 3.326431 3.437729 4.404863 1.121544 17 C 3.925697 2.468058 2.717014 3.448051 1.552888 18 H 4.369194 2.707294 2.472011 3.729846 2.220242 19 C 4.698655 4.281791 4.760275 5.216951 1.511558 20 C 5.238510 3.850779 4.147412 4.698348 2.417524 21 O 5.350506 5.315167 5.834826 6.212731 2.508069 22 O 6.244811 4.635215 4.847289 5.355206 3.627989 23 O 5.576190 4.677069 5.096133 5.559455 2.402802 16 17 18 19 20 16 H 0.000000 17 C 2.220228 0.000000 18 H 2.364579 1.121274 0.000000 19 C 2.157777 2.413460 3.174007 0.000000 20 C 3.165966 1.510988 2.151474 2.286618 0.000000 21 O 2.892555 3.624153 4.339100 1.219017 3.403310 22 O 4.326659 2.508466 2.880856 3.403585 1.218924 23 O 3.126676 2.401261 3.131908 1.398163 1.400902 21 22 23 21 O 0.000000 22 O 4.415942 0.000000 23 O 2.216337 2.220219 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.068432 1.288689 -0.106143 2 1 0 1.051699 2.405724 -0.157560 3 6 0 0.992193 0.654059 -1.466382 4 1 0 0.942957 1.286718 -2.357071 5 6 0 1.004106 -0.689938 -1.449410 6 1 0 0.967457 -1.344802 -2.324667 7 6 0 1.080056 -1.290172 -0.074261 8 1 0 1.080386 -2.408158 -0.100546 9 6 0 2.347471 -0.746689 0.604003 10 1 0 2.374071 -1.104741 1.665040 11 1 0 3.247485 -1.156779 0.080828 12 6 0 2.357780 0.778934 0.554867 13 1 0 2.445173 1.204680 1.586123 14 1 0 3.235287 1.140846 -0.038485 15 6 0 -0.102712 -0.774513 0.758136 16 1 0 -0.029612 -1.171389 1.804562 17 6 0 -0.102943 0.778320 0.745000 18 1 0 -0.018930 1.193071 1.783354 19 6 0 -1.450091 -1.142974 0.180545 20 6 0 -1.457762 1.143628 0.184555 21 8 0 -1.997065 -2.208853 -0.044674 22 8 0 -2.012704 2.207044 -0.032149 23 8 0 -2.204626 -0.003347 -0.114056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072159 0.8800300 0.6585877 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0340803972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001097 -0.002583 -0.001492 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160062631358 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9966 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 -0.000848588 -0.000493583 0.000537178 2 1 -0.000035164 0.000019453 0.000106564 3 6 -0.000293380 0.000344241 -0.000009018 4 1 0.000009047 0.000073241 0.000031358 5 6 -0.000176939 -0.000348311 -0.000432466 6 1 -0.000033321 -0.000034186 -0.000055455 7 6 0.000222867 0.000210301 -0.000176443 8 1 -0.000039855 -0.000059134 -0.000021213 9 6 0.000660801 0.000286670 0.000148094 10 1 0.000647157 -0.000414840 0.000554414 11 1 0.000056826 0.000116421 -0.000041776 12 6 0.000133520 0.000589232 -0.000902084 13 1 -0.000017369 0.000196581 -0.000004645 14 1 0.000141701 -0.000138145 -0.000131631 15 6 -0.002048942 -0.003283334 0.000729089 16 1 -0.000681588 0.000123157 0.000321987 17 6 0.000548293 0.001836595 -0.000706787 18 1 0.000049571 0.000122138 -0.000056967 19 6 0.000546076 -0.001468275 -0.000891688 20 6 -0.000110779 0.003591265 0.001333556 21 8 -0.000404738 0.002229235 0.000301623 22 8 -0.000635977 -0.001266855 -0.000255854 23 8 0.002310780 -0.002231868 -0.000377836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591265 RMS 0.000937703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454661 RMS 0.000421196 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -2.85D-04 DEPred=-3.01D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.6229D-01 4.2966D-01 Trust test= 9.47D-01 RLast= 1.43D-01 DXMaxT set to 5.72D-01 ITU= 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00746 0.00853 0.01059 0.01452 Eigenvalues --- 0.01529 0.02088 0.02362 0.02474 0.02911 Eigenvalues --- 0.03145 0.03550 0.03645 0.03844 0.04090 Eigenvalues --- 0.04310 0.04420 0.04781 0.05141 0.05791 Eigenvalues --- 0.05953 0.06478 0.06705 0.07019 0.07331 Eigenvalues --- 0.08050 0.08382 0.08434 0.09447 0.09928 Eigenvalues --- 0.10127 0.10518 0.11541 0.13257 0.14069 Eigenvalues --- 0.15769 0.18256 0.19173 0.23991 0.26375 Eigenvalues --- 0.27571 0.29015 0.30800 0.32583 0.33632 Eigenvalues --- 0.35053 0.37663 0.38911 0.39124 0.39955 Eigenvalues --- 0.40310 0.40900 0.41082 0.41823 0.42702 Eigenvalues --- 0.43248 0.44455 0.45403 0.51304 0.57411 Eigenvalues --- 0.63382 0.95021 1.16454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.28009884D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95247 0.04753 Iteration 1 RMS(Cart)= 0.01150003 RMS(Int)= 0.00008079 Iteration 2 RMS(Cart)= 0.00009877 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11336 -0.00002 0.00003 -0.00048 -0.00045 2.11291 R2 2.84014 -0.00013 -0.00014 0.00029 0.00015 2.84029 R3 2.90256 0.00065 -0.00002 0.00354 0.00353 2.90609 R4 2.90123 -0.00017 0.00006 0.00100 0.00105 2.90229 R5 2.06665 -0.00003 0.00001 -0.00001 0.00000 2.06665 R6 2.54009 -0.00054 -0.00001 -0.00075 -0.00075 2.53933 R7 2.06687 -0.00005 0.00000 -0.00009 -0.00008 2.06679 R8 2.83905 -0.00016 -0.00002 0.00022 0.00021 2.83926 R9 2.11327 -0.00006 0.00002 -0.00033 -0.00031 2.11296 R10 2.90413 0.00080 0.00004 -0.00044 -0.00040 2.90373 R11 2.90166 0.00035 -0.00009 0.00014 0.00004 2.90169 R12 2.11675 -0.00033 0.00006 -0.00125 -0.00119 2.11557 R13 2.11439 0.00003 -0.00002 0.00052 0.00050 2.11489 R14 2.88457 -0.00025 0.00012 0.00014 0.00027 2.88484 R15 2.11479 -0.00007 0.00000 0.00016 0.00016 2.11496 R16 2.11537 0.00002 0.00001 -0.00037 -0.00035 2.11501 R17 2.11941 -0.00053 0.00006 0.00139 0.00145 2.12086 R18 2.93453 -0.00206 -0.00022 -0.01613 -0.01639 2.91814 R19 2.85643 -0.00082 -0.00012 -0.00083 -0.00095 2.85548 R20 2.11890 0.00003 -0.00005 0.00037 0.00032 2.11922 R21 2.85535 -0.00071 -0.00008 0.00298 0.00289 2.85824 R22 2.30361 0.00222 0.00020 0.00056 0.00076 2.30437 R23 2.64215 -0.00043 -0.00071 0.00542 0.00473 2.64687 R24 2.30343 0.00142 0.00015 0.00051 0.00066 2.30409 R25 2.64732 -0.00245 0.00046 -0.00485 -0.00437 2.64295 A1 1.95994 -0.00003 0.00010 -0.00187 -0.00178 1.95816 A2 1.94318 -0.00001 -0.00016 0.00317 0.00304 1.94622 A3 1.92422 0.00011 -0.00018 0.00277 0.00260 1.92682 A4 1.86705 0.00022 -0.00004 0.00276 0.00269 1.86974 A5 1.89936 -0.00026 0.00024 0.00044 0.00070 1.90006 A6 1.86665 -0.00004 0.00004 -0.00762 -0.00760 1.85905 A7 2.08877 0.00019 -0.00003 0.00068 0.00066 2.08943 A8 1.99361 -0.00023 0.00004 -0.00045 -0.00042 1.99319 A9 2.20076 0.00004 -0.00002 -0.00019 -0.00020 2.20056 A10 2.19971 -0.00010 0.00003 -0.00043 -0.00039 2.19932 A11 1.99488 0.00017 -0.00009 0.00077 0.00067 1.99555 A12 2.08859 -0.00007 0.00006 -0.00034 -0.00027 2.08832 A13 1.95834 0.00005 0.00014 -0.00078 -0.00064 1.95771 A14 1.88008 0.00028 0.00010 -0.00236 -0.00229 1.87779 A15 1.89979 -0.00060 -0.00028 -0.00251 -0.00277 1.89702 A16 1.94301 -0.00028 -0.00011 0.00199 0.00189 1.94490 A17 1.92698 0.00012 0.00007 0.00033 0.00038 1.92737 A18 1.85172 0.00045 0.00008 0.00341 0.00348 1.85520 A19 1.90139 0.00061 -0.00010 0.00717 0.00710 1.90849 A20 1.90435 0.00019 -0.00001 -0.00184 -0.00183 1.90252 A21 1.92284 -0.00061 0.00005 -0.00299 -0.00302 1.91982 A22 1.88247 -0.00030 0.00008 -0.00220 -0.00214 1.88034 A23 1.92816 -0.00025 -0.00018 -0.00013 -0.00027 1.92789 A24 1.92392 0.00038 0.00016 0.00008 0.00025 1.92417 A25 1.91759 0.00023 -0.00018 0.00314 0.00289 1.92047 A26 1.91332 0.00018 0.00009 -0.00252 -0.00242 1.91091 A27 1.89930 -0.00023 -0.00006 0.00174 0.00170 1.90100 A28 1.92954 -0.00021 0.00001 -0.00226 -0.00221 1.92733 A29 1.92356 0.00002 0.00014 -0.00029 -0.00015 1.92340 A30 1.87994 0.00001 0.00000 0.00017 0.00016 1.88010 A31 1.91426 0.00000 -0.00066 -0.00707 -0.00774 1.90652 A32 1.90852 0.00010 0.00022 0.00511 0.00534 1.91386 A33 1.97971 -0.00005 0.00113 0.00042 0.00152 1.98123 A34 1.94095 -0.00009 -0.00022 0.00200 0.00178 1.94273 A35 1.90537 -0.00035 -0.00080 -0.00558 -0.00640 1.89897 A36 1.81356 0.00041 0.00036 0.00593 0.00626 1.81982 A37 1.91452 0.00034 -0.00022 0.00074 0.00052 1.91504 A38 1.91056 0.00007 -0.00010 -0.00062 -0.00074 1.90982 A39 1.98026 -0.00041 0.00041 -0.00806 -0.00762 1.97264 A40 1.94125 -0.00008 0.00043 0.00569 0.00613 1.94737 A41 1.81835 -0.00015 -0.00020 -0.00106 -0.00131 1.81704 A42 1.89783 0.00022 -0.00031 0.00355 0.00323 1.90107 A43 2.32362 -0.00023 -0.00022 0.00220 0.00197 2.32559 A44 1.94214 -0.00077 -0.00023 -0.00406 -0.00433 1.93781 A45 2.01708 0.00101 0.00044 0.00212 0.00256 2.01964 A46 2.32551 -0.00028 -0.00003 -0.00121 -0.00121 2.32430 A47 1.93815 0.00009 -0.00019 0.00157 0.00133 1.93948 A48 2.01936 0.00018 0.00020 -0.00039 -0.00017 2.01919 A49 1.91211 0.00043 0.00026 -0.00204 -0.00179 1.91032 D1 0.01409 0.00002 0.00020 -0.00142 -0.00122 0.01286 D2 -3.13716 0.00007 0.00001 0.00342 0.00343 -3.13373 D3 -2.12277 -0.00009 0.00036 -0.00609 -0.00574 -2.12851 D4 1.00918 -0.00005 0.00017 -0.00125 -0.00109 1.00808 D5 2.14941 -0.00003 0.00021 0.00116 0.00138 2.15079 D6 -1.00183 0.00002 0.00003 0.00600 0.00603 -0.99580 D7 -3.13873 0.00003 -0.00042 0.01472 0.01431 -3.12442 D8 1.02070 0.00003 -0.00038 0.01713 0.01676 1.03746 D9 -1.03124 0.00005 -0.00040 0.01736 0.01696 -1.01428 D10 -0.99144 0.00013 -0.00042 0.01619 0.01579 -0.97565 D11 -3.11520 0.00013 -0.00037 0.01860 0.01825 -3.09695 D12 1.11605 0.00015 -0.00039 0.01883 0.01844 1.13450 D13 1.04136 -0.00008 -0.00014 0.01430 0.01418 1.05554 D14 -1.08240 -0.00008 -0.00010 0.01672 0.01664 -1.06576 D15 -3.13434 -0.00006 -0.00012 0.01695 0.01683 -3.11751 D16 3.09991 -0.00014 -0.00046 -0.00011 -0.00056 3.09935 D17 -1.04872 0.00002 -0.00013 0.00704 0.00691 -1.04181 D18 1.07458 0.00007 -0.00033 0.00565 0.00535 1.07993 D19 0.94314 -0.00001 -0.00064 0.00013 -0.00051 0.94263 D20 3.07769 0.00015 -0.00030 0.00728 0.00696 3.08465 D21 -1.08219 0.00020 -0.00050 0.00588 0.00540 -1.07680 D22 -1.06812 -0.00011 -0.00073 0.00066 -0.00006 -1.06818 D23 1.06643 0.00005 -0.00040 0.00781 0.00742 1.07385 D24 -3.09345 0.00010 -0.00059 0.00641 0.00585 -3.08760 D25 -3.12985 -0.00012 0.00008 -0.00555 -0.00547 -3.13532 D26 0.00816 -0.00009 0.00005 -0.00599 -0.00595 0.00221 D27 0.00137 -0.00007 -0.00012 -0.00034 -0.00047 0.00090 D28 3.13938 -0.00004 -0.00015 -0.00078 -0.00094 3.13844 D29 3.13437 -0.00010 0.00004 -0.00206 -0.00202 3.13234 D30 -1.00425 -0.00023 0.00005 -0.00170 -0.00163 -1.00588 D31 0.99630 0.00014 0.00006 -0.00021 -0.00015 0.99614 D32 -0.01057 -0.00008 0.00001 -0.00247 -0.00246 -0.01303 D33 2.13401 -0.00020 0.00002 -0.00211 -0.00208 2.13193 D34 -2.14864 0.00016 0.00003 -0.00062 -0.00059 -2.14923 D35 3.04933 -0.00016 -0.00060 0.01878 0.01818 3.06751 D36 -1.18277 -0.00006 -0.00057 0.01918 0.01861 -1.16416 D37 0.93161 0.00015 -0.00034 0.01623 0.01587 0.94748 D38 -1.07990 -0.00009 -0.00043 0.01748 0.01704 -1.06286 D39 0.97118 0.00001 -0.00040 0.01788 0.01747 0.98866 D40 3.08556 0.00022 -0.00018 0.01493 0.01473 3.10029 D41 1.01711 0.00018 -0.00036 0.02111 0.02074 1.03785 D42 3.06819 0.00027 -0.00033 0.02150 0.02117 3.08937 D43 -1.10062 0.00048 -0.00011 0.01856 0.01843 -1.08218 D44 -3.08966 -0.00032 -0.00015 0.00175 0.00161 -3.08805 D45 -0.95697 -0.00037 -0.00070 0.00298 0.00227 -0.95469 D46 1.05816 0.00017 0.00060 0.01390 0.01448 1.07264 D47 1.03665 -0.00006 -0.00018 0.00419 0.00401 1.04066 D48 -3.11384 -0.00010 -0.00074 0.00542 0.00468 -3.10916 D49 -1.09871 0.00044 0.00057 0.01634 0.01688 -1.08183 D50 -1.07076 -0.00006 -0.00013 -0.00045 -0.00060 -1.07136 D51 1.06194 -0.00011 -0.00069 0.00079 0.00007 1.06201 D52 3.07707 0.00043 0.00062 0.01171 0.01227 3.08934 D53 0.04072 -0.00026 0.00050 -0.02226 -0.02176 0.01897 D54 2.15477 -0.00002 0.00050 -0.02482 -0.02432 2.13045 D55 -2.05207 -0.00013 0.00060 -0.02621 -0.02560 -2.07767 D56 -2.06096 -0.00046 0.00071 -0.02919 -0.02847 -2.08943 D57 0.05309 -0.00022 0.00071 -0.03175 -0.03104 0.02205 D58 2.12943 -0.00033 0.00081 -0.03314 -0.03232 2.09712 D59 2.14336 -0.00018 0.00062 -0.02642 -0.02581 2.11755 D60 -2.02578 0.00007 0.00062 -0.02898 -0.02837 -2.05415 D61 0.05057 -0.00005 0.00072 -0.03038 -0.02966 0.02092 D62 0.01018 0.00037 0.00093 -0.00236 -0.00143 0.00875 D63 -2.10600 0.00011 0.00091 -0.00580 -0.00488 -2.11088 D64 2.13558 -0.00003 0.00118 -0.01211 -0.01091 2.12467 D65 2.12679 0.00037 0.00011 -0.00651 -0.00641 2.12038 D66 0.01061 0.00011 0.00009 -0.00995 -0.00986 0.00075 D67 -2.03099 -0.00002 0.00036 -0.01626 -0.01589 -2.04688 D68 -2.10878 0.00015 -0.00074 -0.00876 -0.00953 -2.11831 D69 2.05823 -0.00011 -0.00075 -0.01221 -0.01298 2.04525 D70 0.01662 -0.00025 -0.00048 -0.01852 -0.01901 -0.00239 D71 1.07251 -0.00029 0.00062 -0.00607 -0.00543 1.06707 D72 -2.09901 -0.00014 0.00023 0.00514 0.00537 -2.09363 D73 -1.06778 0.00001 0.00129 0.00687 0.00815 -1.05963 D74 2.04389 0.00015 0.00090 0.01808 0.01896 2.06286 D75 -3.13998 0.00006 0.00174 0.00405 0.00581 -3.13417 D76 -0.02830 0.00020 0.00134 0.01525 0.01662 -0.01169 D77 -1.08170 0.00000 -0.00120 0.01070 0.00950 -1.07219 D78 2.08059 0.00034 -0.00067 0.01302 0.01235 2.09294 D79 3.12021 -0.00009 -0.00103 0.01476 0.01373 3.13393 D80 -0.00069 0.00024 -0.00050 0.01709 0.01657 0.01588 D81 1.04870 -0.00002 -0.00128 0.00705 0.00578 1.05448 D82 -2.07220 0.00031 -0.00075 0.00938 0.00863 -2.06358 D83 0.02914 -0.00006 -0.00173 -0.00515 -0.00684 0.02230 D84 -3.13666 0.00004 -0.00206 0.00393 0.00191 -3.13475 D85 -0.01734 -0.00013 0.00138 -0.00806 -0.00665 -0.02399 D86 3.14098 0.00014 0.00182 -0.00617 -0.00433 3.13665 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.058042 0.001800 NO RMS Displacement 0.011502 0.001200 NO Predicted change in Energy=-8.837941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127411 -1.134694 -0.229528 2 1 0 0.989168 -2.243536 -0.268451 3 6 0 0.572501 -0.537327 1.033121 4 1 0 0.113292 -1.186647 1.783800 5 6 0 0.708865 0.796823 1.117588 6 1 0 0.380604 1.425322 1.950296 7 6 0 1.385566 1.426272 -0.067017 8 1 0 1.471484 2.536259 0.036749 9 6 0 2.765770 0.767841 -0.217397 10 1 0 3.265606 1.160486 -1.138970 11 1 0 3.400824 1.047956 0.660522 12 6 0 2.614578 -0.749134 -0.297483 13 1 0 3.057464 -1.136105 -1.249684 14 1 0 3.155123 -1.236853 0.552568 15 6 0 0.595977 1.065882 -1.333690 16 1 0 1.124802 1.484590 -2.230692 17 6 0 0.447983 -0.467900 -1.434731 18 1 0 0.897613 -0.864039 -2.382643 19 6 0 -0.825843 1.577368 -1.323801 20 6 0 -1.047352 -0.692505 -1.469859 21 8 0 -1.311502 2.694431 -1.266422 22 8 0 -1.738923 -1.693405 -1.550829 23 8 0 -1.740614 0.521222 -1.421843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118104 0.000000 3 C 1.503015 2.186059 0.000000 4 H 2.254911 2.468990 1.093622 0.000000 5 C 2.391790 3.353127 1.343758 2.175476 0.000000 6 H 3.444276 4.330556 2.174863 2.630886 1.093696 7 C 2.579070 3.696647 2.393136 3.445512 1.502471 8 H 3.696646 4.813753 3.353782 4.330924 2.185278 9 C 2.510779 3.496758 2.842128 3.854926 2.452322 10 H 3.266009 4.186566 3.854005 4.897826 3.429465 11 H 3.274837 4.184853 3.263642 4.130746 2.742010 12 C 1.537836 2.208176 2.446517 3.283228 2.832693 13 H 2.183077 2.543043 3.427065 4.227615 3.854362 14 H 2.175713 2.525638 2.718493 3.281949 3.230984 15 C 2.518756 3.498798 2.858780 3.876289 2.468583 16 H 3.296258 4.215176 3.878873 4.926947 3.443400 17 C 1.535823 2.192253 2.471967 3.314749 2.860405 18 H 2.182193 2.526104 3.446720 4.251880 3.878879 19 C 3.516805 4.359741 3.461557 4.263677 2.987467 20 C 2.542351 2.827807 2.985450 3.489638 3.463709 21 O 4.656785 5.538280 4.391084 5.137768 3.655996 22 O 3.205287 3.064248 3.654585 3.848020 4.394696 23 O 3.519836 4.052889 3.535233 4.077982 3.539014 6 7 8 9 10 6 H 0.000000 7 C 2.253776 0.000000 8 H 2.466954 1.118133 0.000000 9 C 3.289406 1.536590 2.206143 0.000000 10 H 4.235203 2.180430 2.548321 1.119510 0.000000 11 H 3.305700 2.175707 2.515252 1.119151 1.808071 12 C 3.843359 2.509178 3.494593 1.526593 2.185997 13 H 4.895545 3.280201 4.201964 2.185341 2.308660 14 H 4.091305 3.256908 4.163782 2.182485 2.936110 15 C 3.310612 1.535511 2.192402 2.458240 2.678392 16 H 4.247117 2.180112 2.523388 2.694413 2.424859 17 C 3.879078 2.517457 3.498254 2.895012 3.267738 18 H 4.927762 3.293288 4.212459 3.292618 3.354521 19 C 3.492613 2.548071 2.836950 3.844366 4.116784 20 C 4.268690 3.517992 4.363407 4.270969 4.705811 21 O 3.849823 3.212628 3.077058 4.629941 4.828990 22 O 5.145555 4.657952 5.542308 5.303587 5.775779 23 O 4.085130 3.525290 4.062689 4.671082 5.054791 11 12 13 14 15 11 H 0.000000 12 C 2.183000 0.000000 13 H 2.921798 1.119188 0.000000 14 H 2.300516 1.119217 1.807706 0.000000 15 C 3.441565 2.905642 3.303744 3.925530 0.000000 16 H 3.705408 3.308511 3.400824 4.390329 1.122312 17 C 3.925197 2.463038 2.700024 3.445178 1.544215 18 H 4.379799 2.703528 2.454093 3.721667 2.217179 19 C 4.699206 4.278135 4.737985 5.223858 1.511056 20 C 5.230105 3.845439 4.134582 4.695458 2.410601 21 O 5.350702 5.311411 5.810435 6.222094 2.509018 22 O 6.230741 4.627687 4.838036 5.346438 3.621129 23 O 5.572080 4.673937 5.079166 5.563935 2.400850 16 17 18 19 20 16 H 0.000000 17 C 2.214464 0.000000 18 H 2.364479 1.121440 0.000000 19 C 2.153155 2.412066 3.170476 0.000000 20 C 3.168100 1.512517 2.155339 2.285328 0.000000 21 O 2.886020 3.622769 4.334611 1.219420 3.403307 22 O 4.331603 2.509561 2.886361 3.403412 1.219274 23 O 3.129364 2.401767 3.130866 1.400665 1.398589 21 22 23 21 O 0.000000 22 O 4.417769 0.000000 23 O 2.220615 2.218381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.071263 1.288779 -0.092373 2 1 0 1.058385 2.406065 -0.133148 3 6 0 0.994285 0.669804 -1.459851 4 1 0 0.947055 1.312081 -2.343740 5 6 0 0.997307 -0.673948 -1.457251 6 1 0 0.953727 -1.318793 -2.339547 7 6 0 1.073925 -1.290287 -0.089159 8 1 0 1.064551 -2.407682 -0.128687 9 6 0 2.349056 -0.762997 0.586942 10 1 0 2.395650 -1.143490 1.638777 11 1 0 3.241811 -1.159789 0.041008 12 6 0 2.355432 0.763498 0.570899 13 1 0 2.428375 1.164796 1.613119 14 1 0 3.240021 1.140324 -0.001946 15 6 0 -0.103751 -0.773748 0.749922 16 1 0 -0.024058 -1.184549 1.791303 17 6 0 -0.100778 0.770459 0.754042 18 1 0 -0.018933 1.179922 1.794845 19 6 0 -1.455210 -1.142049 0.183176 20 6 0 -1.451709 1.143275 0.185095 21 8 0 -2.004735 -2.207123 -0.041829 22 8 0 -1.998078 2.210637 -0.035918 23 8 0 -2.205374 0.003285 -0.112333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073422 0.8810538 0.6592405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1302296812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003343 -0.000274 0.001479 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160121642205 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 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 0.001115358 0.000218172 0.000700715 2 1 0.000198304 0.000068657 -0.000128676 3 6 -0.000305823 -0.000049766 -0.000630775 4 1 0.000068366 0.000006570 0.000013048 5 6 -0.000020234 0.000232282 0.000152874 6 1 0.000023721 0.000007421 0.000030185 7 6 -0.000246315 0.000192629 0.000483376 8 1 0.000090573 0.000003512 -0.000111205 9 6 0.000100872 -0.000204455 0.000450547 10 1 0.000207892 -0.000132545 0.000205061 11 1 0.000032731 0.000060828 -0.000044952 12 6 -0.000152110 -0.000216198 -0.000370235 13 1 0.000030772 0.000004447 0.000052738 14 1 0.000003770 -0.000156675 -0.000072773 15 6 0.000490332 0.002662363 -0.001236591 16 1 -0.000519203 -0.000062037 -0.000010016 17 6 -0.001733270 -0.002729779 0.000550398 18 1 -0.000252786 0.000257202 -0.000054634 19 6 -0.001463261 -0.001903808 0.000758252 20 6 0.000120497 0.001420164 -0.000133886 21 8 0.000030392 0.000397007 -0.000219537 22 8 -0.000362960 -0.001228258 -0.000117984 23 8 0.002542381 0.001152265 -0.000265927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729779 RMS 0.000775668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739009 RMS 0.000306007 Search for a local minimum. Step number 17 out of a maximum of 138 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 14 15 16 17 DE= -5.90D-05 DEPred=-8.84D-05 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.6229D-01 3.9288D-01 Trust test= 6.68D-01 RLast= 1.31D-01 DXMaxT set to 5.72D-01 ITU= 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00745 0.00861 0.01058 0.01438 Eigenvalues --- 0.01529 0.02095 0.02316 0.02474 0.02921 Eigenvalues --- 0.03533 0.03594 0.03762 0.03840 0.04086 Eigenvalues --- 0.04252 0.04542 0.04752 0.05218 0.05873 Eigenvalues --- 0.06130 0.06483 0.06798 0.07012 0.07482 Eigenvalues --- 0.08043 0.08383 0.08519 0.09403 0.09934 Eigenvalues --- 0.10127 0.10495 0.11510 0.13299 0.15752 Eigenvalues --- 0.16313 0.18804 0.19626 0.24067 0.26251 Eigenvalues --- 0.27526 0.29976 0.31464 0.33415 0.34175 Eigenvalues --- 0.35616 0.37675 0.38895 0.39133 0.39954 Eigenvalues --- 0.40385 0.41078 0.41539 0.41813 0.42701 Eigenvalues --- 0.43245 0.44810 0.45351 0.51374 0.56792 Eigenvalues --- 0.63431 0.95709 1.17369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-2.88865785D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75518 0.30703 -0.06222 Iteration 1 RMS(Cart)= 0.00731166 RMS(Int)= 0.00003558 Iteration 2 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11291 -0.00009 0.00007 -0.00023 -0.00016 2.11275 R2 2.84029 -0.00018 0.00014 -0.00051 -0.00036 2.83992 R3 2.90609 -0.00017 -0.00084 -0.00095 -0.00180 2.90429 R4 2.90229 0.00034 -0.00033 0.00041 0.00007 2.90235 R5 2.06665 -0.00002 -0.00001 0.00001 0.00000 2.06665 R6 2.53933 0.00020 0.00020 -0.00018 0.00001 2.53934 R7 2.06679 0.00002 0.00002 -0.00013 -0.00012 2.06667 R8 2.83926 -0.00006 -0.00003 -0.00056 -0.00059 2.83867 R9 2.11296 0.00000 0.00005 -0.00019 -0.00014 2.11283 R10 2.90373 0.00059 0.00004 0.00039 0.00044 2.90417 R11 2.90169 0.00052 0.00011 0.00067 0.00080 2.90249 R12 2.11557 -0.00012 0.00021 -0.00125 -0.00103 2.11453 R13 2.11489 0.00000 -0.00009 0.00041 0.00032 2.11521 R14 2.88484 0.00034 -0.00023 -0.00006 -0.00029 2.88455 R15 2.11496 -0.00003 -0.00005 0.00003 -0.00002 2.11494 R16 2.11501 0.00001 0.00007 -0.00025 -0.00018 2.11483 R17 2.12086 -0.00026 -0.00044 -0.00105 -0.00148 2.11938 R18 2.91814 0.00164 0.00430 0.00344 0.00776 2.92590 R19 2.85548 -0.00039 0.00038 0.00086 0.00126 2.85674 R20 2.11922 -0.00015 -0.00001 -0.00025 -0.00026 2.11895 R21 2.85824 -0.00071 -0.00060 -0.00059 -0.00119 2.85705 R22 2.30437 0.00034 -0.00045 0.00135 0.00090 2.30527 R23 2.64687 -0.00174 -0.00022 -0.00611 -0.00634 2.64053 R24 2.30409 0.00122 -0.00035 0.00129 0.00094 2.30503 R25 2.64295 -0.00024 0.00047 -0.00208 -0.00163 2.64133 A1 1.95816 0.00017 0.00030 -0.00018 0.00012 1.95829 A2 1.94622 -0.00013 -0.00054 -0.00084 -0.00138 1.94485 A3 1.92682 -0.00018 -0.00041 0.00040 0.00000 1.92681 A4 1.86974 -0.00007 -0.00061 0.00518 0.00457 1.87431 A5 1.90006 -0.00024 -0.00048 -0.00271 -0.00320 1.89686 A6 1.85905 0.00046 0.00181 -0.00188 -0.00008 1.85898 A7 2.08943 -0.00015 -0.00013 -0.00021 -0.00033 2.08909 A8 1.99319 0.00030 0.00005 0.00123 0.00127 1.99446 A9 2.20056 -0.00015 0.00007 -0.00101 -0.00093 2.19962 A10 2.19932 0.00002 0.00006 0.00027 0.00033 2.19965 A11 1.99555 -0.00004 -0.00005 -0.00096 -0.00102 1.99453 A12 2.08832 0.00002 -0.00001 0.00069 0.00068 2.08899 A13 1.95771 0.00009 -0.00003 0.00054 0.00051 1.95822 A14 1.87779 -0.00028 0.00043 -0.00282 -0.00239 1.87541 A15 1.89702 -0.00002 0.00104 0.00109 0.00214 1.89916 A16 1.94490 0.00010 -0.00032 -0.00013 -0.00044 1.94447 A17 1.92737 -0.00012 -0.00018 -0.00100 -0.00117 1.92619 A18 1.85520 0.00024 -0.00096 0.00240 0.00144 1.85663 A19 1.90849 0.00011 -0.00161 0.00481 0.00320 1.91169 A20 1.90252 -0.00003 0.00046 -0.00231 -0.00183 1.90068 A21 1.91982 0.00010 0.00068 0.00063 0.00128 1.92110 A22 1.88034 -0.00007 0.00042 -0.00216 -0.00174 1.87860 A23 1.92789 -0.00014 0.00030 -0.00126 -0.00096 1.92693 A24 1.92417 0.00003 -0.00027 0.00026 0.00000 1.92417 A25 1.92047 0.00002 -0.00048 -0.00029 -0.00081 1.91967 A26 1.91091 0.00009 0.00048 -0.00041 0.00009 1.91099 A27 1.90100 -0.00013 -0.00034 0.00101 0.00067 1.90167 A28 1.92733 0.00006 0.00053 -0.00081 -0.00028 1.92704 A29 1.92340 0.00001 -0.00014 0.00148 0.00136 1.92476 A30 1.88010 -0.00005 -0.00004 -0.00096 -0.00101 1.87908 A31 1.90652 0.00025 0.00275 0.00025 0.00302 1.90954 A32 1.91386 -0.00027 -0.00160 -0.00048 -0.00213 1.91173 A33 1.98123 0.00021 -0.00185 -0.00534 -0.00719 1.97404 A34 1.94273 0.00010 -0.00014 0.00544 0.00529 1.94802 A35 1.89897 -0.00008 0.00262 0.00168 0.00431 1.90327 A36 1.81982 -0.00022 -0.00201 -0.00138 -0.00340 1.81642 A37 1.91504 -0.00015 0.00015 -0.00084 -0.00070 1.91434 A38 1.90982 0.00004 0.00031 -0.00005 0.00027 1.91010 A39 1.97264 0.00055 0.00133 0.00155 0.00287 1.97551 A40 1.94737 -0.00009 -0.00206 0.00033 -0.00173 1.94564 A41 1.81704 -0.00021 0.00058 -0.00125 -0.00065 1.81639 A42 1.90107 -0.00015 -0.00038 0.00024 -0.00014 1.90092 A43 2.32559 -0.00009 -0.00019 -0.00335 -0.00355 2.32205 A44 1.93781 -0.00024 0.00136 0.00059 0.00196 1.93978 A45 2.01964 0.00032 -0.00120 0.00271 0.00149 2.02113 A46 2.32430 -0.00021 0.00033 -0.00257 -0.00224 2.32207 A47 1.93948 -0.00050 -0.00008 0.00005 -0.00003 1.93945 A48 2.01919 0.00071 -0.00022 0.00249 0.00227 2.02146 A49 1.91032 0.00117 0.00009 0.00192 0.00200 1.91232 D1 0.01286 0.00007 0.00004 -0.00052 -0.00048 0.01238 D2 -3.13373 -0.00008 -0.00086 0.00124 0.00038 -3.13335 D3 -2.12851 0.00017 0.00093 -0.00289 -0.00197 -2.13048 D4 1.00808 0.00002 0.00004 -0.00113 -0.00111 1.00697 D5 2.15079 -0.00021 -0.00062 -0.00203 -0.00264 2.14815 D6 -0.99580 -0.00036 -0.00151 -0.00028 -0.00179 -0.99758 D7 -3.12442 0.00013 -0.00295 0.01384 0.01088 -3.11354 D8 1.03746 -0.00002 -0.00361 0.01529 0.01169 1.04915 D9 -1.01428 0.00006 -0.00363 0.01611 0.01247 -1.00181 D10 -0.97565 0.00021 -0.00332 0.01657 0.01324 -0.96241 D11 -3.09695 0.00007 -0.00398 0.01803 0.01405 -3.08290 D12 1.13450 0.00015 -0.00400 0.01884 0.01483 1.14933 D13 1.05554 0.00013 -0.00329 0.01503 0.01172 1.06726 D14 -1.06576 -0.00001 -0.00395 0.01649 0.01253 -1.05323 D15 -3.11751 0.00006 -0.00397 0.01730 0.01332 -3.10419 D16 3.09935 0.00015 0.00075 0.00626 0.00701 3.10636 D17 -1.04181 -0.00003 -0.00152 0.00610 0.00458 -1.03724 D18 1.07993 0.00017 -0.00088 0.00742 0.00653 1.08646 D19 0.94263 0.00021 0.00096 0.00804 0.00900 0.95163 D20 3.08465 0.00003 -0.00131 0.00788 0.00657 3.09122 D21 -1.07680 0.00024 -0.00067 0.00920 0.00853 -1.06826 D22 -1.06818 0.00017 0.00097 0.00431 0.00529 -1.06288 D23 1.07385 -0.00001 -0.00129 0.00415 0.00286 1.07671 D24 -3.08760 0.00020 -0.00066 0.00547 0.00482 -3.08278 D25 -3.13532 0.00017 0.00124 -0.00223 -0.00098 -3.13630 D26 0.00221 0.00008 0.00140 -0.00412 -0.00272 -0.00051 D27 0.00090 0.00000 0.00028 -0.00033 -0.00006 0.00085 D28 3.13844 -0.00008 0.00043 -0.00223 -0.00180 3.13664 D29 3.13234 0.00009 0.00044 0.00245 0.00291 3.13525 D30 -1.00588 0.00007 0.00033 0.00070 0.00104 -1.00484 D31 0.99614 0.00020 -0.00004 0.00260 0.00256 0.99870 D32 -0.01303 0.00001 0.00059 0.00069 0.00129 -0.01174 D33 2.13193 -0.00001 0.00048 -0.00106 -0.00058 2.13135 D34 -2.14923 0.00012 0.00011 0.00084 0.00094 -2.14829 D35 3.06751 0.00000 -0.00367 0.01665 0.01298 3.08049 D36 -1.16416 -0.00003 -0.00381 0.01546 0.01166 -1.15250 D37 0.94748 0.00005 -0.00344 0.01472 0.01129 0.95877 D38 -1.06286 -0.00001 -0.00361 0.01533 0.01173 -1.05114 D39 0.98866 -0.00005 -0.00375 0.01415 0.01040 0.99906 D40 3.10029 0.00003 -0.00338 0.01341 0.01004 3.11033 D41 1.03785 0.00004 -0.00460 0.01555 0.01095 1.04880 D42 3.08937 0.00001 -0.00475 0.01437 0.00963 3.09899 D43 -1.08218 0.00009 -0.00437 0.01363 0.00926 -1.07292 D44 -3.08805 -0.00002 -0.00020 -0.00029 -0.00049 -3.08854 D45 -0.95469 0.00008 0.00037 0.00630 0.00666 -0.94803 D46 1.07264 -0.00025 -0.00433 0.00099 -0.00332 1.06933 D47 1.04066 -0.00004 -0.00074 -0.00105 -0.00179 1.03887 D48 -3.10916 0.00006 -0.00018 0.00554 0.00535 -3.10381 D49 -1.08183 -0.00027 -0.00487 0.00024 -0.00462 -1.08645 D50 -1.07136 -0.00024 0.00032 -0.00180 -0.00148 -1.07283 D51 1.06201 -0.00013 0.00088 0.00479 0.00567 1.06767 D52 3.08934 -0.00046 -0.00381 -0.00051 -0.00431 3.08503 D53 0.01897 -0.00014 0.00467 -0.02117 -0.01651 0.00246 D54 2.13045 0.00002 0.00530 -0.02240 -0.01711 2.11334 D55 -2.07767 0.00001 0.00549 -0.02317 -0.01769 -2.09536 D56 -2.08943 -0.00024 0.00604 -0.02676 -0.02072 -2.11016 D57 0.02205 -0.00008 0.00667 -0.02799 -0.02132 0.00073 D58 2.09712 -0.00010 0.00686 -0.02876 -0.02190 2.07521 D59 2.11755 -0.00009 0.00550 -0.02347 -0.01797 2.09959 D60 -2.05415 0.00007 0.00613 -0.02469 -0.01857 -2.07272 D61 0.02092 0.00005 0.00632 -0.02547 -0.01915 0.00177 D62 0.00875 -0.00026 -0.00086 -0.01091 -0.01176 -0.00302 D63 -2.11088 -0.00015 0.00000 -0.01050 -0.01049 -2.12137 D64 2.12467 0.00019 0.00112 -0.01023 -0.00911 2.11556 D65 2.12038 -0.00007 0.00143 -0.00738 -0.00595 2.11443 D66 0.00075 0.00004 0.00229 -0.00697 -0.00467 -0.00392 D67 -2.04688 0.00038 0.00341 -0.00670 -0.00329 -2.05017 D68 -2.11831 -0.00024 0.00330 -0.00354 -0.00023 -2.11855 D69 2.04525 -0.00013 0.00416 -0.00313 0.00104 2.04628 D70 -0.00239 0.00021 0.00528 -0.00286 0.00242 0.00003 D71 1.06707 0.00039 0.00052 0.00876 0.00926 1.07633 D72 -2.09363 0.00009 -0.00161 0.00544 0.00381 -2.08982 D73 -1.05963 -0.00001 -0.00368 0.01081 0.00713 -1.05250 D74 2.06286 -0.00031 -0.00582 0.00749 0.00168 2.06454 D75 -3.13417 0.00003 -0.00369 0.00443 0.00073 -3.13344 D76 -0.01169 -0.00027 -0.00583 0.00111 -0.00472 -0.01640 D77 -1.07219 -0.00015 -0.00075 0.00136 0.00060 -1.07159 D78 2.09294 -0.00013 -0.00215 0.00287 0.00072 2.09366 D79 3.13393 -0.00012 -0.00201 0.00235 0.00035 3.13428 D80 0.01588 -0.00010 -0.00340 0.00385 0.00046 0.01634 D81 1.05448 0.00016 0.00026 0.00251 0.00277 1.05725 D82 -2.06358 0.00018 -0.00113 0.00402 0.00289 -2.06069 D83 0.02230 0.00023 0.00393 0.00133 0.00526 0.02756 D84 -3.13475 -0.00001 0.00222 -0.00141 0.00078 -3.13397 D85 -0.02399 -0.00009 -0.00018 -0.00335 -0.00354 -0.02753 D86 3.13665 -0.00006 -0.00132 -0.00206 -0.00338 3.13327 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.030948 0.001800 NO RMS Displacement 0.007312 0.001200 NO Predicted change in Energy=-4.275701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130615 -1.135400 -0.229250 2 1 0 0.995467 -2.244615 -0.265919 3 6 0 0.572752 -0.536728 1.031248 4 1 0 0.114107 -1.185807 1.782481 5 6 0 0.704257 0.798012 1.114141 6 1 0 0.372188 1.426768 1.945062 7 6 0 1.383352 1.426407 -0.069256 8 1 0 1.468539 2.536523 0.032926 9 6 0 2.764947 0.768418 -0.210905 10 1 0 3.277212 1.166521 -1.122593 11 1 0 3.389890 1.042776 0.676254 12 6 0 2.615992 -0.747909 -0.303536 13 1 0 3.052844 -1.125175 -1.262386 14 1 0 3.163522 -1.243554 0.537284 15 6 0 0.599362 1.065237 -1.339689 16 1 0 1.128797 1.483064 -2.235759 17 6 0 0.445830 -0.472584 -1.433661 18 1 0 0.890358 -0.872335 -2.382298 19 6 0 -0.823223 1.576425 -1.324300 20 6 0 -1.049825 -0.691570 -1.462939 21 8 0 -1.305243 2.695714 -1.269569 22 8 0 -1.743481 -1.692164 -1.537016 23 8 0 -1.737860 0.524284 -1.418717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118019 0.000000 3 C 1.502822 2.185910 0.000000 4 H 2.254526 2.468564 1.093622 0.000000 5 C 2.392606 3.353646 1.343762 2.174970 0.000000 6 H 3.444931 4.330815 2.174994 2.630321 1.093633 7 C 2.579211 3.696692 2.392087 3.444354 1.502158 8 H 3.696748 4.813770 3.353201 4.330262 2.185309 9 C 2.509163 3.494632 2.837617 3.849615 2.450115 10 H 3.271816 4.192386 3.854114 4.896748 3.429122 11 H 3.266299 4.174673 3.249173 4.113524 2.732083 12 C 1.536883 2.206274 2.449709 3.286738 2.838029 13 H 2.182301 2.545367 3.428977 4.232147 3.855177 14 H 2.175312 2.519469 2.730511 3.294356 3.247882 15 C 2.521529 3.502142 2.861529 3.879513 2.470566 16 H 3.298854 4.218250 3.880990 4.929373 3.445484 17 C 1.535859 2.192217 2.469008 3.310936 2.858757 18 H 2.182325 2.524532 3.444678 4.248083 3.879404 19 C 3.517189 4.362127 3.458724 4.261526 2.980791 20 C 2.544267 2.833377 2.979547 3.483067 3.454996 21 O 4.657586 5.541428 4.389682 5.137681 3.649854 22 O 3.206348 3.069646 3.646361 3.837458 4.384179 23 O 3.521014 4.057933 3.530865 4.074538 3.529056 6 7 8 9 10 6 H 0.000000 7 C 2.253870 0.000000 8 H 2.467753 1.118059 0.000000 9 C 3.287386 1.536820 2.205974 0.000000 10 H 4.232895 2.182605 2.546257 1.118963 0.000000 11 H 3.296035 2.174662 2.517289 1.119320 1.806616 12 C 3.849684 2.510366 3.495332 1.526439 2.184745 13 H 4.897555 3.274345 4.194745 2.184993 2.306893 14 H 4.111447 3.265821 4.173287 2.183273 2.928580 15 C 3.312386 1.535932 2.191854 2.460084 2.688544 16 H 4.249104 2.182142 2.524308 2.699582 2.440292 17 C 3.876690 2.519268 3.500219 2.900607 3.286358 18 H 4.927516 3.298093 4.217572 3.304709 3.382434 19 C 3.484269 2.542954 2.831258 3.842849 4.125806 20 C 4.257222 3.514047 4.358939 4.272194 4.721397 21 O 3.841594 3.206311 3.068501 4.626195 4.833107 22 O 5.131145 4.653696 5.537471 5.304617 5.792339 23 O 4.072074 3.518073 4.054303 4.668370 5.064692 11 12 13 14 15 11 H 0.000000 12 C 2.182994 0.000000 13 H 2.927787 1.119179 0.000000 14 H 2.301708 1.119121 1.806952 0.000000 15 C 3.442613 2.903086 3.289902 3.927908 0.000000 16 H 3.712980 3.304917 3.384128 4.389114 1.121527 17 C 3.926264 2.462232 2.692904 3.444542 1.548320 18 H 4.389767 2.704541 2.448362 3.718741 2.219436 19 C 4.694393 4.274657 4.725079 5.226080 1.511720 20 C 5.224479 3.845205 4.130391 4.696581 2.412753 21 O 5.344409 5.307338 5.795875 6.225143 2.508165 22 O 6.223340 4.627969 4.837523 5.346275 3.623687 23 O 5.563413 4.670988 5.069122 5.565495 2.400309 16 17 18 19 20 16 H 0.000000 17 C 2.221342 0.000000 18 H 2.371968 1.121302 0.000000 19 C 2.156352 2.412653 3.170512 0.000000 20 C 3.173748 1.511885 2.154579 2.283499 0.000000 21 O 2.885930 3.623713 4.334721 1.219896 3.402399 22 O 4.338236 2.508215 2.885088 3.402322 1.219768 23 O 3.131220 2.400515 3.128349 1.397311 1.397729 21 22 23 21 O 0.000000 22 O 4.417811 0.000000 23 O 2.219125 2.219609 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074562 1.289116 -0.088292 2 1 0 1.066091 2.406461 -0.126159 3 6 0 0.991190 0.673897 -1.456879 4 1 0 0.943590 1.318824 -2.338815 5 6 0 0.988225 -0.669860 -1.459249 6 1 0 0.938535 -1.311487 -2.343487 7 6 0 1.069530 -1.290085 -0.093529 8 1 0 1.058061 -2.407292 -0.135608 9 6 0 2.350787 -0.766986 0.574727 10 1 0 2.413492 -1.158294 1.621161 11 1 0 3.237442 -1.156355 0.013378 12 6 0 2.355161 0.759446 0.576183 13 1 0 2.420873 1.148586 1.623472 14 1 0 3.242695 1.145347 0.014226 15 6 0 -0.102676 -0.775155 0.754920 16 1 0 -0.020469 -1.188729 1.794161 17 6 0 -0.100499 0.773163 0.755442 18 1 0 -0.021154 1.183238 1.796049 19 6 0 -1.453828 -1.140655 0.183872 20 6 0 -1.450793 1.142842 0.184618 21 8 0 -2.002400 -2.207034 -0.039851 22 8 0 -1.996072 2.210773 -0.039054 23 8 0 -2.202667 0.001930 -0.109752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073028 0.8823131 0.6598703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2083575274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000816 -0.000568 0.000202 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160154981504 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9966 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 0.000170697 0.000240889 0.000316223 2 1 0.000068824 -0.000047331 -0.000102838 3 6 -0.000097324 -0.000211876 -0.000160442 4 1 0.000037914 -0.000047488 0.000028119 5 6 -0.000080544 -0.000003274 -0.000001845 6 1 0.000002621 0.000028273 0.000036256 7 6 0.000601412 0.000128363 -0.000279239 8 1 0.000093875 0.000078167 -0.000053906 9 6 0.000390884 -0.000053952 0.000613808 10 1 0.000046996 0.000110284 -0.000146282 11 1 0.000046388 0.000003573 -0.000001321 12 6 -0.000127679 0.000077475 0.000011250 13 1 0.000033327 -0.000039884 -0.000023578 14 1 0.000023419 -0.000051894 0.000047705 15 6 -0.000587469 0.000191121 0.000697380 16 1 -0.000553322 -0.000389680 -0.000026211 17 6 -0.000530207 -0.000268952 -0.000161412 18 1 -0.000229105 0.000273067 -0.000092543 19 6 0.000488022 0.000839462 -0.000358324 20 6 0.000418568 -0.000507077 -0.000093994 21 8 0.000038228 -0.000000819 -0.000015924 22 8 -0.000093200 -0.000071191 -0.000080331 23 8 -0.000162327 -0.000277256 -0.000152552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839462 RMS 0.000265836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597914 RMS 0.000148797 Search for a local minimum. Step number 18 out of a maximum of 138 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 14 15 16 17 18 DE= -3.33D-05 DEPred=-4.28D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 9.6229D-01 2.5836D-01 Trust test= 7.80D-01 RLast= 8.61D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00732 0.00869 0.01056 0.01453 Eigenvalues --- 0.01529 0.02093 0.02467 0.02567 0.02918 Eigenvalues --- 0.03537 0.03567 0.03728 0.03926 0.04099 Eigenvalues --- 0.04405 0.04716 0.04995 0.05212 0.05934 Eigenvalues --- 0.06164 0.06491 0.06801 0.07076 0.07580 Eigenvalues --- 0.08044 0.08497 0.08525 0.09221 0.09946 Eigenvalues --- 0.10126 0.10523 0.11509 0.13284 0.16016 Eigenvalues --- 0.16220 0.18766 0.20044 0.24099 0.26331 Eigenvalues --- 0.27508 0.30072 0.31488 0.33364 0.33940 Eigenvalues --- 0.35290 0.37783 0.38925 0.39274 0.39953 Eigenvalues --- 0.40406 0.41086 0.41417 0.42199 0.42706 Eigenvalues --- 0.43605 0.44834 0.45498 0.51180 0.55257 Eigenvalues --- 0.64079 0.95656 1.16169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-7.00501784D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84245 0.13682 -0.01680 0.03753 Iteration 1 RMS(Cart)= 0.00181041 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11275 0.00004 0.00006 0.00003 0.00009 2.11284 R2 2.83992 -0.00017 -0.00005 -0.00034 -0.00040 2.83953 R3 2.90429 0.00010 0.00020 -0.00016 0.00004 2.90433 R4 2.90235 0.00034 0.00001 0.00015 0.00017 2.90252 R5 2.06665 0.00003 0.00001 0.00003 0.00004 2.06669 R6 2.53934 0.00014 0.00001 0.00035 0.00035 2.53970 R7 2.06667 0.00004 0.00002 0.00002 0.00005 2.06671 R8 2.83867 0.00014 0.00008 0.00060 0.00068 2.83935 R9 2.11283 0.00008 0.00004 0.00004 0.00009 2.11291 R10 2.90417 0.00021 -0.00003 0.00003 0.00000 2.90417 R11 2.90249 0.00048 -0.00020 -0.00015 -0.00035 2.90214 R12 2.11453 0.00018 0.00023 -0.00002 0.00022 2.11475 R13 2.11521 0.00003 -0.00008 0.00008 0.00000 2.11521 R14 2.88455 0.00003 0.00014 -0.00059 -0.00045 2.88410 R15 2.11494 0.00005 0.00000 0.00013 0.00013 2.11508 R16 2.11483 0.00007 0.00005 0.00016 0.00021 2.11504 R17 2.11938 -0.00039 0.00025 -0.00018 0.00007 2.11945 R18 2.92590 0.00019 -0.00105 0.00074 -0.00031 2.92559 R19 2.85674 -0.00024 -0.00027 -0.00043 -0.00070 2.85604 R20 2.11895 -0.00011 -0.00001 0.00034 0.00033 2.11929 R21 2.85705 -0.00032 0.00007 -0.00153 -0.00147 2.85558 R22 2.30527 -0.00002 0.00000 -0.00020 -0.00020 2.30507 R23 2.64053 0.00060 0.00034 0.00120 0.00153 2.64207 R24 2.30503 0.00012 -0.00005 0.00003 -0.00001 2.30501 R25 2.64133 0.00028 0.00071 0.00003 0.00074 2.64207 A1 1.95829 0.00008 0.00010 0.00101 0.00111 1.95940 A2 1.94485 -0.00009 0.00003 -0.00094 -0.00092 1.94393 A3 1.92681 -0.00013 -0.00019 -0.00017 -0.00036 1.92645 A4 1.87431 -0.00010 -0.00081 0.00122 0.00042 1.87473 A5 1.89686 -0.00005 0.00068 -0.00123 -0.00055 1.89631 A6 1.85898 0.00030 0.00020 0.00007 0.00027 1.85925 A7 2.08909 -0.00002 0.00002 0.00015 0.00017 2.08926 A8 1.99446 -0.00003 -0.00016 -0.00013 -0.00028 1.99418 A9 2.19962 0.00004 0.00014 -0.00003 0.00011 2.19973 A10 2.19965 0.00000 -0.00002 -0.00003 -0.00006 2.19959 A11 1.99453 0.00002 0.00008 0.00007 0.00016 1.99468 A12 2.08899 -0.00002 -0.00005 -0.00004 -0.00010 2.08890 A13 1.95822 0.00013 0.00004 0.00065 0.00070 1.95891 A14 1.87541 -0.00009 0.00050 -0.00058 -0.00007 1.87533 A15 1.89916 -0.00028 -0.00050 -0.00091 -0.00141 1.89775 A16 1.94447 -0.00015 -0.00006 -0.00059 -0.00066 1.94381 A17 1.92619 -0.00002 0.00023 0.00004 0.00027 1.92646 A18 1.85663 0.00041 -0.00024 0.00140 0.00117 1.85780 A19 1.91169 0.00000 -0.00073 -0.00007 -0.00081 1.91088 A20 1.90068 0.00009 0.00032 0.00010 0.00041 1.90109 A21 1.92110 -0.00018 -0.00010 -0.00078 -0.00086 1.92024 A22 1.87860 -0.00004 0.00038 -0.00043 -0.00005 1.87854 A23 1.92693 0.00001 0.00002 0.00101 0.00102 1.92795 A24 1.92417 0.00012 0.00012 0.00018 0.00030 1.92447 A25 1.91967 0.00017 -0.00007 0.00113 0.00108 1.92074 A26 1.91099 -0.00004 0.00010 -0.00049 -0.00039 1.91060 A27 1.90167 -0.00007 -0.00019 -0.00010 -0.00029 1.90138 A28 1.92704 -0.00007 0.00010 0.00016 0.00025 1.92729 A29 1.92476 0.00000 -0.00010 -0.00014 -0.00025 1.92451 A30 1.87908 0.00002 0.00016 -0.00060 -0.00044 1.87865 A31 1.90954 0.00013 -0.00083 0.00034 -0.00050 1.90904 A32 1.91173 0.00000 0.00040 0.00068 0.00109 1.91282 A33 1.97404 0.00022 0.00199 0.00221 0.00420 1.97824 A34 1.94802 -0.00024 -0.00105 -0.00145 -0.00250 1.94552 A35 1.90327 -0.00026 -0.00118 -0.00123 -0.00242 1.90086 A36 1.81642 0.00013 0.00069 -0.00062 0.00008 1.81650 A37 1.91434 -0.00012 -0.00007 -0.00084 -0.00090 1.91344 A38 1.91010 0.00019 -0.00010 0.00012 0.00002 1.91011 A39 1.97551 0.00005 0.00003 0.00265 0.00267 1.97818 A40 1.94564 -0.00014 0.00049 -0.00128 -0.00080 1.94484 A41 1.81639 0.00021 -0.00002 0.00126 0.00124 1.81763 A42 1.90092 -0.00020 -0.00029 -0.00191 -0.00220 1.89872 A43 2.32205 0.00011 0.00034 0.00065 0.00100 2.32304 A44 1.93978 -0.00030 -0.00040 -0.00050 -0.00089 1.93889 A45 2.02113 0.00019 0.00006 -0.00018 -0.00012 2.02101 A46 2.32207 0.00016 0.00036 0.00108 0.00143 2.32350 A47 1.93945 -0.00024 -0.00017 -0.00098 -0.00114 1.93831 A48 2.02146 0.00008 -0.00019 -0.00013 -0.00032 2.02113 A49 1.91232 0.00020 -0.00007 0.00069 0.00063 1.91295 D1 0.01238 -0.00002 0.00026 -0.00079 -0.00053 0.01185 D2 -3.13335 -0.00009 -0.00012 -0.00138 -0.00150 -3.13485 D3 -2.13048 0.00011 0.00071 -0.00110 -0.00038 -2.13086 D4 1.00697 0.00004 0.00034 -0.00169 -0.00135 1.00563 D5 2.14815 -0.00017 0.00056 -0.00119 -0.00064 2.14751 D6 -0.99758 -0.00023 0.00018 -0.00179 -0.00161 -0.99919 D7 -3.11354 -0.00005 -0.00234 0.00220 -0.00014 -3.11368 D8 1.04915 -0.00004 -0.00249 0.00160 -0.00088 1.04826 D9 -1.00181 0.00001 -0.00263 0.00267 0.00004 -1.00177 D10 -0.96241 -0.00007 -0.00274 0.00370 0.00095 -0.96145 D11 -3.08290 -0.00006 -0.00289 0.00310 0.00021 -3.08269 D12 1.14933 -0.00001 -0.00303 0.00416 0.00113 1.15046 D13 1.06726 -0.00003 -0.00225 0.00291 0.00066 1.06792 D14 -1.05323 -0.00002 -0.00239 0.00231 -0.00009 -1.05332 D15 -3.10419 0.00003 -0.00254 0.00337 0.00083 -3.10336 D16 3.10636 0.00012 -0.00146 0.00307 0.00161 3.10797 D17 -1.03724 -0.00002 -0.00097 0.00101 0.00004 -1.03719 D18 1.08646 -0.00010 -0.00140 0.00044 -0.00096 1.08551 D19 0.95163 0.00014 -0.00191 0.00274 0.00083 0.95246 D20 3.09122 0.00000 -0.00142 0.00068 -0.00074 3.09048 D21 -1.06826 -0.00008 -0.00185 0.00011 -0.00174 -1.07000 D22 -1.06288 0.00012 -0.00141 0.00188 0.00047 -1.06242 D23 1.07671 -0.00001 -0.00092 -0.00018 -0.00110 1.07561 D24 -3.08278 -0.00010 -0.00135 -0.00075 -0.00210 -3.08488 D25 -3.13630 0.00003 0.00033 0.00025 0.00058 -3.13572 D26 -0.00051 -0.00004 0.00059 0.00012 0.00071 0.00020 D27 0.00085 -0.00005 -0.00008 -0.00038 -0.00046 0.00039 D28 3.13664 -0.00011 0.00018 -0.00052 -0.00034 3.13630 D29 3.13525 0.00006 -0.00039 -0.00009 -0.00047 3.13478 D30 -1.00484 -0.00011 -0.00009 -0.00081 -0.00091 -1.00574 D31 0.99870 0.00018 -0.00036 0.00007 -0.00029 0.99842 D32 -0.01174 0.00000 -0.00014 -0.00022 -0.00036 -0.01210 D33 2.13135 -0.00017 0.00015 -0.00094 -0.00079 2.13056 D34 -2.14829 0.00012 -0.00011 -0.00006 -0.00017 -2.14846 D35 3.08049 -0.00003 -0.00289 0.00383 0.00094 3.08143 D36 -1.15250 -0.00002 -0.00267 0.00332 0.00065 -1.15185 D37 0.95877 0.00006 -0.00238 0.00312 0.00074 0.95952 D38 -1.05114 -0.00002 -0.00254 0.00388 0.00134 -1.04980 D39 0.99906 -0.00001 -0.00232 0.00337 0.00105 1.00011 D40 3.11033 0.00008 -0.00203 0.00317 0.00115 3.11148 D41 1.04880 0.00013 -0.00244 0.00447 0.00202 1.05082 D42 3.09899 0.00014 -0.00222 0.00396 0.00174 3.10073 D43 -1.07292 0.00022 -0.00193 0.00376 0.00183 -1.07109 D44 -3.08854 0.00004 -0.00008 0.00227 0.00219 -3.08635 D45 -0.94803 -0.00017 -0.00165 0.00111 -0.00054 -0.94857 D46 1.06933 0.00012 0.00069 0.00210 0.00280 1.07212 D47 1.03887 0.00006 0.00006 0.00204 0.00209 1.04096 D48 -3.10381 -0.00014 -0.00152 0.00088 -0.00063 -3.10445 D49 -1.08645 0.00015 0.00083 0.00187 0.00270 -1.08375 D50 -1.07283 0.00001 0.00014 0.00187 0.00202 -1.07082 D51 1.06767 -0.00020 -0.00144 0.00072 -0.00071 1.06696 D52 3.08503 0.00009 0.00091 0.00171 0.00262 3.08766 D53 0.00246 -0.00006 0.00345 -0.00463 -0.00118 0.00128 D54 2.11334 -0.00005 0.00359 -0.00441 -0.00081 2.11253 D55 -2.09536 -0.00008 0.00379 -0.00514 -0.00135 -2.09671 D56 -2.11016 0.00005 0.00442 -0.00469 -0.00027 -2.11043 D57 0.00073 0.00006 0.00456 -0.00446 0.00010 0.00083 D58 2.07521 0.00003 0.00476 -0.00519 -0.00044 2.07478 D59 2.09959 0.00001 0.00386 -0.00489 -0.00103 2.09855 D60 -2.07272 0.00002 0.00400 -0.00466 -0.00066 -2.07337 D61 0.00177 -0.00001 0.00420 -0.00539 -0.00120 0.00057 D62 -0.00302 0.00012 0.00261 -0.00213 0.00049 -0.00253 D63 -2.12137 0.00006 0.00247 -0.00087 0.00160 -2.11977 D64 2.11556 0.00024 0.00259 0.00129 0.00388 2.11944 D65 2.11443 0.00013 0.00115 -0.00220 -0.00104 2.11339 D66 -0.00392 0.00008 0.00101 -0.00094 0.00008 -0.00385 D67 -2.05017 0.00025 0.00114 0.00122 0.00235 -2.04782 D68 -2.11855 -0.00021 -0.00035 -0.00472 -0.00506 -2.12361 D69 2.04628 -0.00027 -0.00049 -0.00346 -0.00395 2.04234 D70 0.00003 -0.00009 -0.00037 -0.00130 -0.00167 -0.00164 D71 1.07633 -0.00004 -0.00086 -0.00178 -0.00264 1.07369 D72 -2.08982 -0.00010 -0.00053 -0.00296 -0.00349 -2.09331 D73 -1.05250 -0.00017 -0.00027 -0.00282 -0.00309 -1.05559 D74 2.06454 -0.00023 0.00005 -0.00399 -0.00394 2.06060 D75 -3.13344 0.00016 0.00114 -0.00021 0.00093 -3.13251 D76 -0.01640 0.00010 0.00146 -0.00138 0.00008 -0.01633 D77 -1.07159 -0.00005 -0.00124 0.00356 0.00233 -1.06926 D78 2.09366 0.00008 -0.00090 0.00483 0.00393 2.09758 D79 3.13428 -0.00007 -0.00115 0.00239 0.00123 3.13551 D80 0.01634 0.00006 -0.00081 0.00365 0.00283 0.01918 D81 1.05725 0.00008 -0.00157 0.00412 0.00255 1.05980 D82 -2.06069 0.00021 -0.00123 0.00538 0.00415 -2.05653 D83 0.02756 -0.00006 -0.00205 0.00379 0.00174 0.02930 D84 -3.13397 -0.00011 -0.00179 0.00285 0.00107 -3.13290 D85 -0.02753 0.00000 0.00179 -0.00470 -0.00291 -0.03044 D86 3.13327 0.00010 0.00206 -0.00370 -0.00164 3.13163 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.010790 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-8.922759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130619 -1.135256 -0.228235 2 1 0 0.996791 -2.244646 -0.265902 3 6 0 0.573268 -0.537043 1.032458 4 1 0 0.115109 -1.186244 1.783912 5 6 0 0.705694 0.797771 1.115732 6 1 0 0.374574 1.426413 1.947151 7 6 0 1.384351 1.426527 -0.068181 8 1 0 1.470160 2.536681 0.033576 9 6 0 2.765969 0.768703 -0.210380 10 1 0 3.277585 1.168207 -1.121961 11 1 0 3.391332 1.042276 0.676727 12 6 0 2.615795 -0.747205 -0.303992 13 1 0 3.051439 -1.124374 -1.263511 14 1 0 3.164315 -1.243723 0.535816 15 6 0 0.598059 1.064993 -1.336860 16 1 0 1.127545 1.480612 -2.233974 17 6 0 0.443922 -0.472548 -1.431731 18 1 0 0.888304 -0.871111 -2.381145 19 6 0 -0.823862 1.577059 -1.326474 20 6 0 -1.050747 -0.692473 -1.464097 21 8 0 -1.306350 2.696142 -1.274086 22 8 0 -1.744985 -1.692607 -1.538813 23 8 0 -1.738488 0.524154 -1.424427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118067 0.000000 3 C 1.502613 2.186555 0.000000 4 H 2.254461 2.469679 1.093644 0.000000 5 C 2.392364 3.354095 1.343949 2.175218 0.000000 6 H 3.444714 4.331447 2.175155 2.630579 1.093658 7 C 2.579289 3.696865 2.392670 3.444967 1.502518 8 H 3.696885 4.814027 3.354096 4.331284 2.186157 9 C 2.509930 3.494760 2.838583 3.850465 2.450337 10 H 3.273248 4.193141 3.855221 4.897836 3.429157 11 H 3.266715 4.174474 3.249966 4.114098 2.732245 12 C 1.536903 2.205664 2.449935 3.287177 2.837438 13 H 2.182079 2.543976 3.428960 4.232335 3.854603 14 H 2.175191 2.518484 2.731222 3.295255 3.247894 15 C 2.520668 3.501378 2.860209 3.878212 2.469453 16 H 3.296326 4.215205 3.879140 4.927531 3.444526 17 C 1.535948 2.192066 2.468424 3.310263 2.858636 18 H 2.182547 2.524405 3.444348 4.247922 3.879003 19 C 3.518917 4.364060 3.462074 4.265210 2.985164 20 C 2.545932 2.835017 2.982343 3.486057 3.458530 21 O 4.659639 5.543671 4.393927 5.142453 3.655594 22 O 3.208949 3.072846 3.649803 3.841465 4.387986 23 O 3.523676 4.060811 3.536473 4.081021 3.535718 6 7 8 9 10 6 H 0.000000 7 C 2.254155 0.000000 8 H 2.468760 1.118105 0.000000 9 C 3.287293 1.536821 2.205534 0.000000 10 H 4.232446 2.182090 2.544557 1.119078 0.000000 11 H 3.295811 2.174973 2.517497 1.119322 1.806675 12 C 3.849069 2.509416 3.494330 1.526202 2.185370 13 H 4.896986 3.273392 4.193591 2.185021 2.308052 14 H 4.111465 3.265473 4.172992 2.182967 2.928900 15 C 3.311389 1.535744 2.191922 2.461012 2.690111 16 H 4.248730 2.181636 2.524767 2.699293 2.440665 17 C 3.876558 2.519952 3.500821 2.902464 3.289024 18 H 4.927137 3.297727 4.216928 3.305576 3.384232 19 C 3.489350 2.546011 2.834282 3.845256 4.126846 20 C 4.261200 3.516880 4.361815 4.274828 4.723732 21 O 3.848907 3.210297 3.073177 4.629284 4.834273 22 O 5.135441 4.656662 5.540437 5.307681 5.795191 23 O 4.080029 3.522188 4.058505 4.671600 5.066289 11 12 13 14 15 11 H 0.000000 12 C 2.183005 0.000000 13 H 2.928212 1.119250 0.000000 14 H 2.301561 1.119232 1.806810 0.000000 15 C 3.443461 2.902091 3.289040 3.927181 0.000000 16 H 3.713362 3.301952 3.380699 4.386590 1.121566 17 C 3.927787 2.462572 2.693013 3.444776 1.548156 18 H 4.390533 2.704467 2.447938 3.718565 2.218844 19 C 4.697518 4.275385 4.724370 5.227857 1.511350 20 C 5.227289 3.846085 4.129734 4.697901 2.413179 21 O 5.348754 5.308572 5.795411 6.227770 2.508259 22 O 6.226552 4.629791 4.837806 5.348533 3.624223 23 O 5.567617 4.672420 5.068229 5.568251 2.399922 16 17 18 19 20 16 H 0.000000 17 C 2.219407 0.000000 18 H 2.368437 1.121479 0.000000 19 C 2.154263 2.412311 3.168182 0.000000 20 C 3.171745 1.511109 2.152396 2.284992 0.000000 21 O 2.884916 3.623382 4.332133 1.219790 3.403549 22 O 4.336357 2.508252 2.884197 3.403567 1.219761 23 O 3.127990 2.399247 3.124438 1.398121 1.398121 21 22 23 21 O 0.000000 22 O 4.418551 0.000000 23 O 2.219657 2.219719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074743 1.289562 -0.087601 2 1 0 1.066458 2.407025 -0.123419 3 6 0 0.993998 0.675445 -1.456610 4 1 0 0.947607 1.320893 -2.338257 5 6 0 0.992849 -0.668500 -1.459712 6 1 0 0.945696 -1.309678 -2.344446 7 6 0 1.072248 -1.289718 -0.093935 8 1 0 1.061916 -2.406983 -0.136010 9 6 0 2.352159 -0.766331 0.576671 10 1 0 2.413135 -1.159515 1.622627 11 1 0 3.240184 -1.154099 0.016378 12 6 0 2.354041 0.759867 0.579400 13 1 0 2.416874 1.148530 1.627119 14 1 0 3.242617 1.147457 0.020038 15 6 0 -0.102663 -0.775497 0.750855 16 1 0 -0.021563 -1.187348 1.790908 17 6 0 -0.102383 0.772658 0.752827 18 1 0 -0.025123 1.181084 1.794430 19 6 0 -1.454368 -1.142152 0.182843 20 6 0 -1.452426 1.142840 0.183793 21 8 0 -2.003337 -2.208352 -0.040173 22 8 0 -1.998932 2.210197 -0.039582 23 8 0 -2.204854 0.001104 -0.107814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071975 0.8812182 0.6591341 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1254628196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 0.000368 -0.000271 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160166238988 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9966 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 0.000014197 0.000157538 0.000074532 2 1 0.000013049 -0.000018450 -0.000010541 3 6 0.000046715 0.000066247 -0.000030875 4 1 0.000019711 -0.000015022 0.000004175 5 6 -0.000013794 -0.000050710 -0.000035669 6 1 0.000002310 0.000008853 0.000006482 7 6 0.000109348 0.000051055 0.000068690 8 1 0.000014608 0.000030240 -0.000018712 9 6 0.000110036 0.000039927 0.000427343 10 1 0.000067973 -0.000010060 -0.000101770 11 1 0.000010780 0.000002910 -0.000005321 12 6 0.000061029 -0.000149080 -0.000008858 13 1 0.000027905 0.000003807 -0.000017388 14 1 -0.000006444 -0.000035806 0.000027915 15 6 -0.000265857 0.000279636 0.000064435 16 1 -0.000391678 -0.000235233 -0.000086122 17 6 0.000165959 -0.000552381 -0.000149089 18 1 -0.000110917 0.000246846 -0.000050369 19 6 0.000047016 0.000049591 -0.000077548 20 6 -0.000060818 0.000141564 0.000038715 21 8 0.000009654 0.000022060 -0.000019759 22 8 -0.000012500 -0.000052467 -0.000056063 23 8 0.000141717 0.000018934 -0.000044202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552381 RMS 0.000130231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352525 RMS 0.000075404 Search for a local minimum. Step number 19 out of a maximum of 138 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 14 15 16 17 18 19 DE= -1.13D-05 DEPred=-8.92D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 9.6229D-01 5.5473D-02 Trust test= 1.26D+00 RLast= 1.85D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00713 0.00892 0.01058 0.01453 Eigenvalues --- 0.01551 0.02101 0.02457 0.02561 0.02954 Eigenvalues --- 0.03366 0.03537 0.03833 0.03956 0.04116 Eigenvalues --- 0.04368 0.04639 0.04789 0.05218 0.05898 Eigenvalues --- 0.06259 0.06517 0.06780 0.07088 0.07124 Eigenvalues --- 0.08179 0.08350 0.08614 0.08767 0.09928 Eigenvalues --- 0.10126 0.10844 0.11532 0.13618 0.15015 Eigenvalues --- 0.16441 0.19066 0.19812 0.24300 0.26366 Eigenvalues --- 0.27531 0.30236 0.31488 0.33350 0.33842 Eigenvalues --- 0.35414 0.36727 0.39036 0.39246 0.39949 Eigenvalues --- 0.40047 0.40445 0.41096 0.42169 0.42776 Eigenvalues --- 0.43349 0.44389 0.45461 0.51004 0.52319 Eigenvalues --- 0.63904 0.95606 1.16702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.13125688D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28017 -0.22796 -0.05771 -0.01704 0.02255 Iteration 1 RMS(Cart)= 0.00098388 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11284 0.00002 0.00004 0.00009 0.00012 2.11296 R2 2.83953 -0.00003 -0.00020 0.00022 0.00003 2.83955 R3 2.90433 0.00006 -0.00011 -0.00003 -0.00014 2.90418 R4 2.90252 0.00016 0.00007 -0.00015 -0.00008 2.90245 R5 2.06669 0.00000 0.00002 0.00004 0.00005 2.06674 R6 2.53970 -0.00005 0.00010 -0.00025 -0.00015 2.53954 R7 2.06671 0.00001 0.00001 0.00003 0.00004 2.06675 R8 2.83935 -0.00004 0.00015 -0.00028 -0.00013 2.83922 R9 2.11291 0.00003 0.00003 0.00005 0.00007 2.11299 R10 2.90417 0.00018 0.00004 0.00019 0.00024 2.90441 R11 2.90214 0.00035 -0.00010 0.00033 0.00023 2.90236 R12 2.11475 0.00011 0.00004 0.00018 0.00022 2.11498 R13 2.11521 0.00000 0.00000 -0.00009 -0.00008 2.11513 R14 2.88410 0.00012 -0.00008 0.00043 0.00035 2.88445 R15 2.11508 0.00002 0.00004 0.00002 0.00006 2.11514 R16 2.11504 0.00003 0.00006 0.00005 0.00011 2.11515 R17 2.11945 -0.00020 -0.00003 -0.00023 -0.00027 2.11919 R18 2.92559 0.00008 0.00031 0.00095 0.00126 2.92685 R19 2.85604 -0.00013 -0.00018 -0.00053 -0.00071 2.85533 R20 2.11929 -0.00009 0.00005 -0.00044 -0.00039 2.11890 R21 2.85558 0.00001 -0.00053 0.00055 0.00002 2.85560 R22 2.30507 0.00002 0.00008 -0.00014 -0.00006 2.30501 R23 2.64207 -0.00004 -0.00027 0.00038 0.00011 2.64218 R24 2.30501 0.00005 0.00011 -0.00012 -0.00001 2.30501 R25 2.64207 0.00002 0.00037 -0.00016 0.00021 2.64228 A1 1.95940 0.00005 0.00038 -0.00031 0.00007 1.95947 A2 1.94393 -0.00005 -0.00042 -0.00003 -0.00046 1.94347 A3 1.92645 -0.00005 -0.00020 0.00011 -0.00009 1.92636 A4 1.87473 -0.00009 0.00032 -0.00018 0.00014 1.87487 A5 1.89631 -0.00006 -0.00021 0.00029 0.00008 1.89639 A6 1.85925 0.00022 0.00013 0.00015 0.00028 1.85954 A7 2.08926 -0.00004 0.00001 -0.00036 -0.00034 2.08892 A8 1.99418 0.00005 0.00001 0.00037 0.00038 1.99456 A9 2.19973 -0.00001 -0.00003 -0.00002 -0.00004 2.19969 A10 2.19959 0.00000 0.00002 0.00009 0.00011 2.19970 A11 1.99468 0.00001 -0.00005 -0.00019 -0.00025 1.99444 A12 2.08890 -0.00001 0.00004 0.00010 0.00014 2.08903 A13 1.95891 0.00005 0.00029 0.00041 0.00070 1.95962 A14 1.87533 -0.00011 -0.00009 -0.00040 -0.00048 1.87485 A15 1.89775 -0.00009 -0.00040 -0.00038 -0.00079 1.89696 A16 1.94381 -0.00003 -0.00027 -0.00023 -0.00050 1.94331 A17 1.92646 -0.00004 0.00004 -0.00020 -0.00016 1.92630 A18 1.85780 0.00021 0.00042 0.00081 0.00124 1.85904 A19 1.91088 0.00004 -0.00015 0.00001 -0.00014 1.91075 A20 1.90109 0.00001 0.00003 0.00015 0.00017 1.90127 A21 1.92024 -0.00002 -0.00014 0.00047 0.00034 1.92058 A22 1.87854 0.00000 -0.00006 0.00038 0.00032 1.87886 A23 1.92795 -0.00008 0.00015 -0.00128 -0.00113 1.92682 A24 1.92447 0.00006 0.00016 0.00028 0.00044 1.92491 A25 1.92074 -0.00002 0.00016 -0.00058 -0.00042 1.92032 A26 1.91060 0.00003 -0.00005 0.00049 0.00043 1.91103 A27 1.90138 -0.00002 -0.00008 -0.00001 -0.00010 1.90128 A28 1.92729 -0.00001 0.00007 -0.00045 -0.00037 1.92692 A29 1.92451 0.00003 0.00007 0.00048 0.00055 1.92506 A30 1.87865 0.00000 -0.00017 0.00010 -0.00007 1.87857 A31 1.90904 0.00019 -0.00025 0.00170 0.00145 1.91049 A32 1.91282 -0.00007 0.00027 -0.00025 0.00002 1.91285 A33 1.97824 0.00003 0.00133 0.00008 0.00141 1.97965 A34 1.94552 -0.00014 -0.00054 -0.00134 -0.00188 1.94364 A35 1.90086 -0.00014 -0.00080 -0.00126 -0.00206 1.89880 A36 1.81650 0.00011 -0.00002 0.00094 0.00092 1.81742 A37 1.91344 0.00001 -0.00039 -0.00005 -0.00044 1.91300 A38 1.91011 0.00012 -0.00002 0.00178 0.00176 1.91187 A39 1.97818 0.00006 0.00113 -0.00029 0.00084 1.97902 A40 1.94484 -0.00009 -0.00014 -0.00124 -0.00138 1.94345 A41 1.81763 -0.00009 0.00023 -0.00114 -0.00092 1.81671 A42 1.89872 -0.00002 -0.00079 0.00075 -0.00004 1.89868 A43 2.32304 0.00003 -0.00002 0.00054 0.00052 2.32356 A44 1.93889 -0.00009 -0.00023 -0.00053 -0.00076 1.93813 A45 2.02101 0.00006 0.00024 -0.00003 0.00021 2.02122 A46 2.32350 -0.00001 0.00028 -0.00037 -0.00009 2.32341 A47 1.93831 -0.00003 -0.00042 0.00054 0.00013 1.93844 A48 2.02113 0.00004 0.00012 -0.00021 -0.00008 2.02105 A49 1.91295 0.00009 0.00042 0.00013 0.00055 1.91350 D1 0.01185 0.00000 -0.00007 0.00059 0.00051 0.01236 D2 -3.13485 0.00000 -0.00041 0.00025 -0.00017 -3.13502 D3 -2.13086 0.00010 -0.00001 0.00095 0.00094 -2.12991 D4 1.00563 0.00010 -0.00035 0.00061 0.00026 1.00589 D5 2.14751 -0.00007 -0.00022 0.00072 0.00050 2.14801 D6 -0.99919 -0.00007 -0.00056 0.00038 -0.00018 -0.99937 D7 -3.11368 0.00001 0.00025 0.00079 0.00104 -3.11264 D8 1.04826 0.00003 0.00009 0.00141 0.00150 1.04976 D9 -1.00177 0.00003 0.00038 0.00101 0.00139 -1.00038 D10 -0.96145 -0.00002 0.00067 0.00027 0.00094 -0.96052 D11 -3.08269 -0.00001 0.00051 0.00088 0.00139 -3.08130 D12 1.15046 -0.00001 0.00080 0.00048 0.00129 1.15174 D13 1.06792 -0.00003 0.00065 0.00059 0.00124 1.06916 D14 -1.05332 -0.00001 0.00049 0.00120 0.00169 -1.05163 D15 -3.10336 -0.00001 0.00078 0.00081 0.00159 -3.10177 D16 3.10797 -0.00002 0.00060 -0.00163 -0.00103 3.10694 D17 -1.03719 -0.00005 0.00015 -0.00205 -0.00190 -1.03909 D18 1.08551 0.00005 -0.00011 0.00000 -0.00011 1.08540 D19 0.95246 0.00000 0.00040 -0.00151 -0.00111 0.95135 D20 3.09048 -0.00003 -0.00005 -0.00193 -0.00198 3.08850 D21 -1.07000 0.00007 -0.00031 0.00012 -0.00019 -1.07019 D22 -1.06242 0.00002 0.00006 -0.00152 -0.00146 -1.06388 D23 1.07561 -0.00001 -0.00039 -0.00194 -0.00233 1.07328 D24 -3.08488 0.00009 -0.00065 0.00012 -0.00054 -3.08542 D25 -3.13572 0.00000 0.00018 -0.00001 0.00017 -3.13555 D26 0.00020 -0.00001 0.00011 -0.00029 -0.00018 0.00001 D27 0.00039 0.00000 -0.00019 -0.00038 -0.00056 -0.00017 D28 3.13630 -0.00001 -0.00026 -0.00066 -0.00091 3.13539 D29 3.13478 0.00001 0.00005 0.00047 0.00051 3.13529 D30 -1.00574 -0.00007 -0.00016 0.00016 0.00000 -1.00574 D31 0.99842 0.00008 0.00008 0.00072 0.00080 0.99922 D32 -0.01210 0.00000 -0.00002 0.00020 0.00019 -0.01192 D33 2.13056 -0.00008 -0.00023 -0.00010 -0.00033 2.13024 D34 -2.14846 0.00007 0.00002 0.00046 0.00047 -2.14799 D35 3.08143 -0.00001 0.00056 -0.00078 -0.00023 3.08120 D36 -1.15185 0.00001 0.00042 -0.00024 0.00018 -1.15167 D37 0.95952 0.00007 0.00055 0.00050 0.00104 0.96056 D38 -1.04980 -0.00004 0.00069 -0.00068 0.00001 -1.04979 D39 1.00011 -0.00002 0.00055 -0.00014 0.00042 1.00053 D40 3.11148 0.00004 0.00068 0.00059 0.00128 3.11275 D41 1.05082 0.00004 0.00085 -0.00055 0.00030 1.05112 D42 3.10073 0.00006 0.00071 0.00000 0.00071 3.10144 D43 -1.07109 0.00012 0.00084 0.00073 0.00157 -1.06952 D44 -3.08635 0.00003 0.00051 -0.00082 -0.00031 -3.08666 D45 -0.94857 -0.00007 -0.00015 -0.00155 -0.00170 -0.95027 D46 1.07212 0.00004 0.00081 -0.00049 0.00032 1.07244 D47 1.04096 0.00004 0.00038 -0.00095 -0.00056 1.04040 D48 -3.10445 -0.00006 -0.00027 -0.00167 -0.00195 -3.10639 D49 -1.08375 0.00005 0.00069 -0.00062 0.00007 -1.08368 D50 -1.07082 -0.00004 0.00043 -0.00105 -0.00062 -1.07143 D51 1.06696 -0.00014 -0.00023 -0.00178 -0.00200 1.06496 D52 3.08766 -0.00002 0.00073 -0.00072 0.00001 3.08767 D53 0.00128 -0.00003 -0.00084 -0.00040 -0.00123 0.00004 D54 2.11253 -0.00001 -0.00075 -0.00046 -0.00121 2.11132 D55 -2.09671 -0.00001 -0.00088 -0.00031 -0.00119 -2.09790 D56 -2.11043 -0.00001 -0.00066 0.00011 -0.00055 -2.11098 D57 0.00083 0.00000 -0.00058 0.00005 -0.00053 0.00030 D58 2.07478 0.00001 -0.00070 0.00020 -0.00051 2.07427 D59 2.09855 0.00000 -0.00079 0.00027 -0.00052 2.09803 D60 -2.07337 0.00002 -0.00070 0.00020 -0.00050 -2.07387 D61 0.00057 0.00002 -0.00083 0.00035 -0.00048 0.00009 D62 -0.00253 0.00004 -0.00003 0.00171 0.00168 -0.00085 D63 -2.11977 -0.00005 0.00036 0.00031 0.00067 -2.11909 D64 2.11944 0.00006 0.00123 0.00068 0.00191 2.12136 D65 2.11339 0.00014 -0.00052 0.00280 0.00229 2.11568 D66 -0.00385 0.00004 -0.00012 0.00141 0.00128 -0.00256 D67 -2.04782 0.00016 0.00075 0.00178 0.00253 -2.04530 D68 -2.12361 -0.00002 -0.00173 0.00120 -0.00053 -2.12414 D69 2.04234 -0.00012 -0.00134 -0.00019 -0.00153 2.04081 D70 -0.00164 -0.00001 -0.00046 0.00018 -0.00029 -0.00193 D71 1.07369 0.00005 0.00007 -0.00104 -0.00097 1.07272 D72 -2.09331 0.00001 -0.00070 -0.00164 -0.00234 -2.09565 D73 -1.05559 -0.00011 0.00007 -0.00237 -0.00229 -1.05788 D74 2.06060 -0.00015 -0.00069 -0.00297 -0.00367 2.05693 D75 -3.13251 0.00006 0.00109 -0.00071 0.00038 -3.13213 D76 -0.01633 0.00001 0.00032 -0.00131 -0.00099 -0.01731 D77 -1.06926 -0.00008 0.00006 -0.00140 -0.00134 -1.07060 D78 2.09758 -0.00002 0.00075 0.00007 0.00082 2.09841 D79 3.13551 -0.00006 -0.00020 -0.00046 -0.00067 3.13484 D80 0.01918 0.00000 0.00049 0.00101 0.00149 0.02067 D81 1.05980 0.00009 0.00022 0.00122 0.00144 1.06124 D82 -2.05653 0.00015 0.00091 0.00269 0.00360 -2.05293 D83 0.02930 -0.00002 -0.00002 0.00201 0.00199 0.03129 D84 -3.13290 -0.00005 -0.00065 0.00153 0.00089 -3.13201 D85 -0.03044 0.00001 -0.00031 -0.00190 -0.00221 -0.03265 D86 3.13163 0.00006 0.00025 -0.00070 -0.00046 3.13117 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005998 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-3.317071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130852 -1.135161 -0.227757 2 1 0 0.997132 -2.244644 -0.264977 3 6 0 0.573755 -0.536436 1.032821 4 1 0 0.116325 -1.185717 1.784692 5 6 0 0.706032 0.798315 1.116025 6 1 0 0.375118 1.427038 1.947489 7 6 0 1.384685 1.426715 -0.067993 8 1 0 1.471334 2.536913 0.033009 9 6 0 2.766271 0.768363 -0.209409 10 1 0 3.278165 1.167253 -1.121248 11 1 0 3.391457 1.041889 0.677782 12 6 0 2.616076 -0.747674 -0.303915 13 1 0 3.051487 -1.123858 -1.263966 14 1 0 3.164760 -1.245272 0.535225 15 6 0 0.596914 1.065139 -1.335888 16 1 0 1.124370 1.479761 -2.234483 17 6 0 0.443875 -0.473139 -1.431420 18 1 0 0.888245 -0.869385 -2.381569 19 6 0 -0.824553 1.577379 -1.326434 20 6 0 -1.050831 -0.692766 -1.464594 21 8 0 -1.307404 2.696288 -1.274408 22 8 0 -1.745125 -1.692759 -1.540606 23 8 0 -1.738542 0.524065 -1.426772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118132 0.000000 3 C 1.502626 2.186665 0.000000 4 H 2.254278 2.469472 1.093671 0.000000 5 C 2.392604 3.354327 1.343867 2.175144 0.000000 6 H 3.444952 4.331646 2.175156 2.630583 1.093677 7 C 2.579373 3.697009 2.392354 3.444703 1.502449 8 H 3.697033 4.814244 3.354213 4.331560 2.186626 9 C 2.509648 3.494446 2.837738 3.849295 2.449950 10 H 3.272674 4.192536 3.854401 4.896753 3.428903 11 H 3.266479 4.174074 3.249094 4.112660 2.731830 12 C 1.536828 2.205316 2.450013 3.286779 2.838059 13 H 2.182360 2.544506 3.429205 4.232412 3.854901 14 H 2.175098 2.517475 2.731915 3.295098 3.249449 15 C 2.520786 3.501670 2.859433 3.877542 2.468800 16 H 3.296181 4.215013 3.878595 4.926935 3.444601 17 C 1.535908 2.192011 2.468473 3.310352 2.859160 18 H 2.183666 2.526490 3.444970 4.248959 3.879122 19 C 3.519740 4.364984 3.462595 4.266035 2.985839 20 C 2.546609 2.835765 2.983421 3.487565 3.459694 21 O 4.660533 5.544605 4.394607 5.143448 3.656555 22 O 3.210254 3.074374 3.651960 3.844436 4.389910 23 O 3.524782 4.061949 3.538499 4.083795 3.537932 6 7 8 9 10 6 H 0.000000 7 C 2.254194 0.000000 8 H 2.469564 1.118145 0.000000 9 C 3.286894 1.536947 2.205311 0.000000 10 H 4.232295 2.182186 2.544192 1.119197 0.000000 11 H 3.295269 2.175180 2.517479 1.119278 1.806948 12 C 3.849686 2.509970 3.494633 1.526387 2.184797 13 H 4.897291 3.273225 4.192883 2.184934 2.306716 14 H 4.113129 3.266811 4.174306 2.183574 2.928658 15 C 3.310699 1.535864 2.191941 2.462344 2.691766 16 H 4.248888 2.182718 2.525761 2.702379 2.444542 17 C 3.877167 2.520615 3.501519 2.903129 3.289421 18 H 4.927231 3.297145 4.215809 3.305674 3.383492 19 C 3.490041 2.546980 2.835469 3.846592 4.128268 20 C 4.262536 3.517732 4.362907 4.275588 4.724168 21 O 3.850000 3.211635 3.075081 4.630977 4.836202 22 O 5.137643 4.657834 5.541841 5.308663 5.795600 23 O 4.082714 3.523578 4.060273 4.672792 5.066989 11 12 13 14 15 11 H 0.000000 12 C 2.183456 0.000000 13 H 2.928553 1.119283 0.000000 14 H 2.302785 1.119292 1.806837 0.000000 15 C 3.444543 2.903149 3.289651 3.928472 0.000000 16 H 3.716544 3.303596 3.381496 4.388653 1.121425 17 C 3.928395 2.462741 2.692789 3.444865 1.548821 18 H 4.390748 2.704969 2.448144 3.719072 2.218267 19 C 4.698763 4.276604 4.724856 5.229507 1.510976 20 C 5.228072 3.846609 4.129783 4.698484 2.412854 21 O 5.350456 5.310031 5.795994 6.229841 2.508158 22 O 6.227682 4.630623 4.838147 5.349420 3.623957 23 O 5.569037 4.673417 5.068188 5.569771 2.399036 16 17 18 19 20 16 H 0.000000 17 C 2.218513 0.000000 18 H 2.365561 1.121276 0.000000 19 C 2.152297 2.413412 3.167593 0.000000 20 C 3.169244 1.511120 2.152221 2.285574 0.000000 21 O 2.883610 3.624486 4.331363 1.219758 3.404069 22 O 4.333631 2.508210 2.884407 3.403987 1.219758 23 O 3.124423 2.399454 3.123036 1.398182 1.398233 21 22 23 21 O 0.000000 22 O 4.418846 0.000000 23 O 2.219830 2.219755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.075434 1.289253 -0.088356 2 1 0 1.067548 2.406749 -0.125238 3 6 0 0.995399 0.673767 -1.456806 4 1 0 0.950312 1.318653 -2.338967 5 6 0 0.993979 -0.670097 -1.459072 6 1 0 0.947379 -1.311924 -2.343389 7 6 0 1.072685 -1.290115 -0.092786 8 1 0 1.062739 -2.407487 -0.133144 9 6 0 2.352671 -0.765943 0.577353 10 1 0 2.413348 -1.157887 1.623919 11 1 0 3.240800 -1.154076 0.017565 12 6 0 2.354327 0.760440 0.579947 13 1 0 2.416169 1.148824 1.627862 14 1 0 3.243208 1.148704 0.021418 15 6 0 -0.103608 -0.775128 0.749830 16 1 0 -0.025345 -1.185057 1.790708 17 6 0 -0.102370 0.773691 0.751876 18 1 0 -0.026128 1.180501 1.793966 19 6 0 -1.455054 -1.142180 0.182455 20 6 0 -1.452503 1.143393 0.182715 21 8 0 -2.004466 -2.208239 -0.039972 22 8 0 -1.999390 2.210604 -0.040408 23 8 0 -2.205618 0.001448 -0.106825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071781 0.8807653 0.6588040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0878932403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000138 0.000065 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160169661929 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 0.9966 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 -0.000050665 0.000039095 -0.000080490 2 1 -0.000016785 0.000007467 0.000001926 3 6 0.000035927 -0.000111041 0.000018531 4 1 -0.000006164 -0.000000548 -0.000007717 5 6 -0.000007862 0.000037873 0.000038428 6 1 0.000000419 -0.000001945 -0.000005526 7 6 0.000051622 0.000032394 -0.000099260 8 1 -0.000022515 -0.000006159 0.000012651 9 6 0.000039715 -0.000039684 0.000118408 10 1 0.000050356 0.000040914 -0.000021023 11 1 -0.000014087 -0.000013549 -0.000006713 12 6 0.000036129 0.000026501 0.000069598 13 1 -0.000009337 -0.000016335 0.000006122 14 1 -0.000016126 0.000033406 0.000001765 15 6 0.000230974 0.000014155 -0.000009084 16 1 -0.000140432 -0.000108378 -0.000072476 17 6 -0.000044264 0.000103281 0.000143829 18 1 -0.000035156 0.000066039 -0.000043358 19 6 -0.000059604 -0.000268714 -0.000021732 20 6 -0.000030407 0.000201735 -0.000130524 21 8 -0.000012257 0.000027372 0.000003214 22 8 -0.000028298 -0.000035306 0.000011940 23 8 0.000048817 -0.000028571 0.000071491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268714 RMS 0.000071279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174638 RMS 0.000037196 Search for a local minimum. Step number 20 out of a maximum of 138 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 14 15 16 17 18 19 20 DE= -3.42D-06 DEPred=-3.32D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 9.6229D-01 3.9239D-02 Trust test= 1.03D+00 RLast= 1.31D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00740 0.00888 0.01055 0.01454 Eigenvalues --- 0.01585 0.02099 0.02454 0.02507 0.02919 Eigenvalues --- 0.03410 0.03568 0.03820 0.04048 0.04150 Eigenvalues --- 0.04231 0.04742 0.04986 0.05189 0.05707 Eigenvalues --- 0.06165 0.06432 0.06513 0.07007 0.07102 Eigenvalues --- 0.08159 0.08293 0.08594 0.08768 0.09928 Eigenvalues --- 0.10138 0.10870 0.11708 0.14104 0.14215 Eigenvalues --- 0.16472 0.19098 0.19715 0.24246 0.26494 Eigenvalues --- 0.27641 0.30204 0.31617 0.33182 0.34112 Eigenvalues --- 0.35744 0.36079 0.39223 0.39351 0.39956 Eigenvalues --- 0.40211 0.40627 0.41101 0.42357 0.42983 Eigenvalues --- 0.43284 0.44424 0.45977 0.49530 0.52898 Eigenvalues --- 0.64306 0.95611 1.16468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.19853478D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96718 0.15739 -0.09691 -0.03267 0.00500 Iteration 1 RMS(Cart)= 0.00045838 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11296 -0.00001 0.00001 -0.00001 0.00000 2.11296 R2 2.83955 -0.00005 -0.00006 0.00007 0.00001 2.83956 R3 2.90418 0.00005 -0.00006 0.00017 0.00011 2.90430 R4 2.90245 0.00002 0.00002 -0.00019 -0.00017 2.90228 R5 2.06674 0.00000 0.00000 -0.00001 -0.00001 2.06673 R6 2.53954 0.00002 0.00005 0.00009 0.00014 2.53969 R7 2.06675 -0.00001 0.00000 -0.00001 -0.00001 2.06674 R8 2.83922 0.00003 0.00007 0.00025 0.00032 2.83954 R9 2.11299 -0.00001 0.00001 -0.00001 0.00000 2.11298 R10 2.90441 0.00003 0.00001 -0.00007 -0.00007 2.90434 R11 2.90236 0.00007 -0.00003 -0.00014 -0.00017 2.90219 R12 2.11498 0.00005 0.00000 0.00011 0.00011 2.11509 R13 2.11513 -0.00002 0.00001 -0.00005 -0.00004 2.11509 R14 2.88445 0.00000 -0.00008 0.00013 0.00005 2.88450 R15 2.11514 0.00000 0.00001 -0.00001 0.00000 2.11514 R16 2.11515 -0.00002 0.00002 -0.00001 0.00001 2.11517 R17 2.11919 -0.00005 -0.00003 -0.00008 -0.00011 2.11907 R18 2.92685 -0.00017 0.00022 -0.00036 -0.00015 2.92670 R19 2.85533 0.00001 -0.00002 0.00021 0.00018 2.85551 R20 2.11890 0.00000 0.00005 0.00004 0.00009 2.11899 R21 2.85560 0.00002 -0.00023 0.00010 -0.00013 2.85547 R22 2.30501 0.00003 0.00000 0.00007 0.00006 2.30507 R23 2.64218 -0.00010 -0.00001 -0.00026 -0.00027 2.64191 R24 2.30501 0.00004 0.00002 0.00009 0.00011 2.30512 R25 2.64228 -0.00014 0.00006 -0.00044 -0.00038 2.64189 A1 1.95947 -0.00001 0.00015 -0.00004 0.00011 1.95958 A2 1.94347 0.00001 -0.00015 0.00015 0.00000 1.94348 A3 1.92636 -0.00001 -0.00006 0.00009 0.00003 1.92639 A4 1.87487 -0.00004 0.00016 -0.00033 -0.00017 1.87470 A5 1.89639 0.00000 -0.00016 -0.00008 -0.00025 1.89614 A6 1.85954 0.00006 0.00006 0.00021 0.00027 1.85981 A7 2.08892 0.00001 0.00002 0.00000 0.00002 2.08894 A8 1.99456 -0.00002 -0.00001 -0.00006 -0.00007 1.99449 A9 2.19969 0.00001 -0.00001 0.00006 0.00005 2.19974 A10 2.19970 0.00000 0.00000 0.00001 0.00001 2.19971 A11 1.99444 0.00000 0.00000 0.00007 0.00006 1.99450 A12 2.08903 0.00000 0.00000 -0.00008 -0.00007 2.08896 A13 1.95962 0.00000 0.00008 -0.00012 -0.00004 1.95958 A14 1.87485 -0.00002 -0.00005 -0.00019 -0.00024 1.87461 A15 1.89696 -0.00005 -0.00008 -0.00022 -0.00030 1.89666 A16 1.94331 -0.00001 -0.00009 0.00020 0.00012 1.94343 A17 1.92630 0.00002 0.00000 -0.00001 -0.00001 1.92630 A18 1.85904 0.00007 0.00013 0.00034 0.00047 1.85951 A19 1.91075 0.00002 -0.00004 -0.00010 -0.00015 1.91060 A20 1.90127 0.00002 0.00000 0.00011 0.00012 1.90139 A21 1.92058 -0.00005 -0.00007 -0.00023 -0.00030 1.92028 A22 1.87886 -0.00002 -0.00005 0.00012 0.00006 1.87893 A23 1.92682 0.00000 0.00014 0.00023 0.00037 1.92719 A24 1.92491 0.00003 0.00002 -0.00012 -0.00010 1.92481 A25 1.92032 0.00003 0.00011 0.00026 0.00037 1.92069 A26 1.91103 -0.00001 -0.00005 -0.00011 -0.00016 1.91087 A27 1.90128 -0.00001 -0.00002 -0.00004 -0.00006 1.90122 A28 1.92692 -0.00002 0.00005 0.00013 0.00018 1.92710 A29 1.92506 0.00000 -0.00001 -0.00032 -0.00033 1.92473 A30 1.87857 0.00001 -0.00008 0.00007 -0.00001 1.87857 A31 1.91049 0.00007 0.00001 0.00121 0.00122 1.91172 A32 1.91285 0.00003 0.00005 0.00021 0.00026 1.91311 A33 1.97965 0.00000 0.00027 -0.00038 -0.00011 1.97953 A34 1.94364 -0.00005 -0.00011 -0.00076 -0.00087 1.94276 A35 1.89880 0.00001 -0.00008 -0.00010 -0.00018 1.89862 A36 1.81742 -0.00007 -0.00015 -0.00029 -0.00044 1.81698 A37 1.91300 0.00001 -0.00012 0.00005 -0.00007 1.91293 A38 1.91187 0.00005 -0.00004 0.00049 0.00045 1.91232 A39 1.97902 -0.00001 0.00042 0.00000 0.00042 1.97944 A40 1.94345 -0.00006 -0.00013 -0.00055 -0.00068 1.94277 A41 1.81671 0.00002 0.00017 0.00019 0.00036 1.81707 A42 1.89868 -0.00002 -0.00029 -0.00023 -0.00053 1.89815 A43 2.32356 -0.00004 0.00000 -0.00016 -0.00016 2.32340 A44 1.93813 0.00008 -0.00001 0.00018 0.00017 1.93830 A45 2.02122 -0.00004 0.00001 -0.00002 -0.00002 2.02120 A46 2.32341 -0.00001 0.00013 -0.00013 0.00000 2.32341 A47 1.93844 0.00002 -0.00015 -0.00004 -0.00020 1.93825 A48 2.02105 -0.00002 0.00003 0.00017 0.00020 2.02125 A49 1.91350 -0.00006 0.00013 0.00000 0.00012 1.91362 D1 0.01236 -0.00001 -0.00009 -0.00013 -0.00022 0.01214 D2 -3.13502 0.00002 -0.00019 -0.00001 -0.00020 -3.13521 D3 -2.12991 0.00002 -0.00010 -0.00008 -0.00018 -2.13009 D4 1.00589 0.00004 -0.00020 0.00005 -0.00015 1.00574 D5 2.14801 -0.00003 -0.00018 -0.00011 -0.00028 2.14772 D6 -0.99937 -0.00001 -0.00027 0.00002 -0.00026 -0.99963 D7 -3.11264 -0.00001 0.00018 0.00004 0.00022 -3.11242 D8 1.04976 0.00000 0.00008 -0.00022 -0.00013 1.04963 D9 -1.00038 0.00000 0.00022 -0.00022 0.00000 -1.00038 D10 -0.96052 -0.00005 0.00038 -0.00013 0.00025 -0.96027 D11 -3.08130 -0.00004 0.00028 -0.00039 -0.00011 -3.08141 D12 1.15174 -0.00004 0.00042 -0.00039 0.00003 1.15177 D13 1.06916 -0.00004 0.00029 -0.00028 0.00001 1.06917 D14 -1.05163 -0.00003 0.00020 -0.00054 -0.00034 -1.05197 D15 -3.10177 -0.00003 0.00034 -0.00054 -0.00021 -3.10197 D16 3.10694 0.00002 0.00043 0.00007 0.00050 3.10744 D17 -1.03909 -0.00002 0.00016 -0.00026 -0.00010 -1.03919 D18 1.08540 -0.00001 0.00004 -0.00020 -0.00016 1.08524 D19 0.95135 0.00004 0.00039 0.00012 0.00051 0.95186 D20 3.08850 0.00001 0.00012 -0.00021 -0.00009 3.08841 D21 -1.07019 0.00002 0.00000 -0.00015 -0.00015 -1.07034 D22 -1.06388 0.00006 0.00025 0.00043 0.00069 -1.06319 D23 1.07328 0.00003 -0.00002 0.00010 0.00008 1.07336 D24 -3.08542 0.00003 -0.00014 0.00016 0.00002 -3.08539 D25 -3.13555 -0.00003 0.00007 -0.00005 0.00002 -3.13553 D26 0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00001 D27 -0.00017 -0.00001 -0.00004 0.00009 0.00005 -0.00012 D28 3.13539 0.00000 -0.00006 0.00008 0.00003 3.13541 D29 3.13529 -0.00002 0.00001 -0.00034 -0.00033 3.13496 D30 -1.00574 -0.00005 -0.00008 -0.00029 -0.00036 -1.00611 D31 0.99922 0.00000 0.00001 -0.00009 -0.00008 0.99913 D32 -0.01192 -0.00001 0.00000 -0.00035 -0.00035 -0.01226 D33 2.13024 -0.00004 -0.00009 -0.00029 -0.00039 2.12985 D34 -2.14799 0.00001 -0.00001 -0.00010 -0.00011 -2.14810 D35 3.08120 0.00002 0.00039 0.00025 0.00065 3.08185 D36 -1.15167 0.00002 0.00030 0.00040 0.00071 -1.15096 D37 0.96056 0.00003 0.00029 0.00019 0.00048 0.96104 D38 -1.04979 -0.00001 0.00041 0.00011 0.00052 -1.04928 D39 1.00053 -0.00001 0.00032 0.00026 0.00058 1.00110 D40 3.11275 0.00001 0.00030 0.00004 0.00035 3.11310 D41 1.05112 0.00005 0.00044 0.00043 0.00087 1.05199 D42 3.10144 0.00005 0.00035 0.00058 0.00093 3.10237 D43 -1.06952 0.00007 0.00034 0.00036 0.00071 -1.06881 D44 -3.08666 0.00000 0.00026 0.00012 0.00038 -3.08628 D45 -0.95027 0.00001 0.00016 0.00009 0.00025 -0.95001 D46 1.07244 -0.00006 0.00017 -0.00037 -0.00019 1.07225 D47 1.04040 0.00003 0.00021 0.00042 0.00063 1.04103 D48 -3.10639 0.00003 0.00011 0.00040 0.00050 -3.10589 D49 -1.08368 -0.00003 0.00012 -0.00007 0.00006 -1.08363 D50 -1.07143 -0.00002 0.00023 -0.00003 0.00021 -1.07123 D51 1.06496 -0.00001 0.00013 -0.00006 0.00008 1.06504 D52 3.08767 -0.00007 0.00015 -0.00052 -0.00037 3.08730 D53 0.00004 -0.00001 -0.00045 -0.00006 -0.00052 -0.00047 D54 2.11132 -0.00001 -0.00041 0.00005 -0.00036 2.11096 D55 -2.09790 -0.00001 -0.00049 0.00002 -0.00047 -2.09836 D56 -2.11098 0.00000 -0.00045 0.00007 -0.00037 -2.11135 D57 0.00030 0.00000 -0.00040 0.00019 -0.00022 0.00008 D58 2.07427 0.00000 -0.00048 0.00016 -0.00032 2.07395 D59 2.09803 0.00000 -0.00048 -0.00014 -0.00062 2.09741 D60 -2.07387 -0.00001 -0.00044 -0.00003 -0.00047 -2.07434 D61 0.00009 0.00000 -0.00051 -0.00006 -0.00057 -0.00048 D62 -0.00085 -0.00001 -0.00031 -0.00005 -0.00036 -0.00121 D63 -2.11909 -0.00004 -0.00009 -0.00034 -0.00043 -2.11952 D64 2.12136 -0.00001 0.00022 0.00008 0.00031 2.12166 D65 2.11568 0.00007 -0.00034 0.00111 0.00078 2.11646 D66 -0.00256 0.00004 -0.00011 0.00082 0.00071 -0.00186 D67 -2.04530 0.00007 0.00020 0.00125 0.00145 -2.04385 D68 -2.12414 0.00002 -0.00057 0.00046 -0.00011 -2.12424 D69 2.04081 -0.00002 -0.00035 0.00017 -0.00018 2.04063 D70 -0.00193 0.00002 -0.00004 0.00060 0.00056 -0.00137 D71 1.07272 0.00002 -0.00001 0.00018 0.00017 1.07289 D72 -2.09565 0.00001 -0.00028 0.00013 -0.00015 -2.09581 D73 -1.05788 -0.00007 -0.00015 -0.00103 -0.00119 -1.05907 D74 2.05693 -0.00008 -0.00042 -0.00109 -0.00151 2.05542 D75 -3.13213 0.00002 0.00009 0.00005 0.00014 -3.13199 D76 -0.01731 0.00001 -0.00017 -0.00001 -0.00018 -0.01750 D77 -1.07060 0.00001 0.00030 -0.00085 -0.00055 -1.07115 D78 2.09841 -0.00002 0.00042 -0.00085 -0.00043 2.09798 D79 3.13484 -0.00001 0.00012 -0.00104 -0.00092 3.13393 D80 0.02067 -0.00004 0.00023 -0.00103 -0.00080 0.01987 D81 1.06124 0.00005 0.00032 -0.00039 -0.00007 1.06117 D82 -2.05293 0.00002 0.00044 -0.00038 0.00005 -2.05288 D83 0.03129 -0.00003 0.00033 -0.00065 -0.00031 0.03098 D84 -3.13201 -0.00004 0.00012 -0.00070 -0.00058 -3.13259 D85 -0.03265 0.00005 -0.00035 0.00107 0.00072 -0.03194 D86 3.13117 0.00003 -0.00026 0.00108 0.00082 3.13198 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002286 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-7.805479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130847 -1.135166 -0.227855 2 1 0 0.997266 -2.244665 -0.265103 3 6 0 0.573773 -0.536397 1.032717 4 1 0 0.116243 -1.185622 1.784569 5 6 0 0.706216 0.798418 1.115851 6 1 0 0.375387 1.427233 1.947271 7 6 0 1.385035 1.426824 -0.068285 8 1 0 1.471465 2.537047 0.032601 9 6 0 2.766674 0.768525 -0.209051 10 1 0 3.279032 1.167823 -1.120524 11 1 0 3.391378 1.041634 0.678581 12 6 0 2.616089 -0.747480 -0.303868 13 1 0 3.051513 -1.123790 -1.263866 14 1 0 3.164697 -1.245058 0.535342 15 6 0 0.597082 1.064999 -1.335885 16 1 0 1.123580 1.478551 -2.235460 17 6 0 0.443526 -0.473162 -1.431215 18 1 0 0.887480 -0.868923 -2.381815 19 6 0 -0.824536 1.577101 -1.326007 20 6 0 -1.051104 -0.692800 -1.464680 21 8 0 -1.307339 2.696071 -1.274050 22 8 0 -1.745393 -1.692804 -1.541510 23 8 0 -1.738511 0.523949 -1.426152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118132 0.000000 3 C 1.502630 2.186747 0.000000 4 H 2.254288 2.469601 1.093667 0.000000 5 C 2.392615 3.354415 1.343944 2.175239 0.000000 6 H 3.444964 4.331763 2.175226 2.630710 1.093670 7 C 2.579509 3.697152 2.392611 3.444963 1.502619 8 H 3.697162 4.814381 3.354421 4.331776 2.186748 9 C 2.510045 3.494748 2.837891 3.849414 2.449846 10 H 3.273426 4.193242 3.854768 4.897091 3.428879 11 H 3.266510 4.173976 3.248768 4.112224 2.731383 12 C 1.536887 2.205370 2.449913 3.286756 2.837784 13 H 2.182294 2.544370 3.429070 4.232326 3.854653 14 H 2.175107 2.517476 2.731752 3.295022 3.249141 15 C 2.520588 3.501513 2.859246 3.877336 2.468600 16 H 3.295763 4.214333 3.878567 4.926781 3.445004 17 C 1.535818 2.191955 2.468182 3.309981 2.858928 18 H 2.183955 2.526893 3.444999 4.248983 3.878988 19 C 3.519354 4.364673 3.462040 4.265370 2.985333 20 C 2.546829 2.836034 2.983568 3.487577 3.459920 21 O 4.660221 5.544371 4.394156 5.142886 3.656107 22 O 3.210827 3.075052 3.652732 3.845221 4.390688 23 O 3.524457 4.061740 3.537941 4.083071 3.537485 6 7 8 9 10 6 H 0.000000 7 C 2.254296 0.000000 8 H 2.469622 1.118143 0.000000 9 C 3.286620 1.536912 2.205364 0.000000 10 H 4.231998 2.182090 2.543967 1.119255 0.000000 11 H 3.294610 2.175222 2.517859 1.119256 1.807021 12 C 3.849383 2.509700 3.494495 1.526413 2.185133 13 H 4.897016 3.272949 4.192744 2.185091 2.307336 14 H 4.112777 3.266576 4.174219 2.183360 2.928644 15 C 3.310510 1.535773 2.191855 2.462677 2.692547 16 H 4.249431 2.183502 2.526962 2.703743 2.446550 17 C 3.876895 2.520708 3.501539 2.903875 3.290814 18 H 4.927023 3.297035 4.215576 3.306586 3.385072 19 C 3.489502 2.546890 2.835301 3.846839 4.129043 20 C 4.262725 3.518167 4.363154 4.276389 4.725509 21 O 3.849471 3.211500 3.074797 4.631116 4.836725 22 O 5.138475 4.658546 5.542350 5.309645 5.797004 23 O 4.082214 3.523567 4.060107 4.673098 5.067911 11 12 13 14 15 11 H 0.000000 12 C 2.183394 0.000000 13 H 2.928766 1.119285 0.000000 14 H 2.302360 1.119298 1.806839 0.000000 15 C 3.444809 2.902848 3.289409 3.928168 0.000000 16 H 3.718258 3.303611 3.381286 4.388798 1.121365 17 C 3.928827 2.462964 2.693124 3.444988 1.548743 18 H 4.391556 2.705680 2.449042 3.719812 2.217736 19 C 4.698832 4.276253 4.724661 5.229070 1.511073 20 C 5.228525 3.846919 4.130078 4.698730 2.413081 21 O 5.350502 5.309669 5.795777 6.229406 2.508194 22 O 6.228352 4.631190 4.838509 5.350026 3.624216 23 O 5.568991 4.673178 5.068107 5.569407 2.399141 16 17 18 19 20 16 H 0.000000 17 C 2.217762 0.000000 18 H 2.363853 1.121322 0.000000 19 C 2.152201 2.413012 3.166822 0.000000 20 C 3.168298 1.511052 2.151805 2.285391 0.000000 21 O 2.883752 3.624123 4.330538 1.219792 3.403886 22 O 4.332443 2.508198 2.883905 3.403924 1.219815 23 O 3.123749 2.399071 3.122373 1.398038 1.398031 21 22 23 21 O 0.000000 22 O 4.418783 0.000000 23 O 2.219720 2.219763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074795 1.289705 -0.088521 2 1 0 1.066531 2.407194 -0.125526 3 6 0 0.995006 0.673889 -1.456842 4 1 0 0.949504 1.318549 -2.339140 5 6 0 0.994296 -0.670053 -1.458730 6 1 0 0.948004 -1.312158 -2.342853 7 6 0 1.073419 -1.289801 -0.092159 8 1 0 1.063717 -2.407182 -0.132294 9 6 0 2.353491 -0.765040 0.577274 10 1 0 2.414892 -1.157239 1.623764 11 1 0 3.241558 -1.152447 0.016927 12 6 0 2.353991 0.761371 0.579719 13 1 0 2.415738 1.150094 1.627517 14 1 0 3.242641 1.149909 0.020999 15 6 0 -0.103098 -0.774932 0.750051 16 1 0 -0.025761 -1.183420 1.791500 17 6 0 -0.102949 0.773811 0.751423 18 1 0 -0.027471 1.180431 1.793692 19 6 0 -1.454352 -1.142559 0.182329 20 6 0 -1.453306 1.142832 0.182530 21 8 0 -2.003290 -2.208962 -0.039803 22 8 0 -2.000988 2.209820 -0.040019 23 8 0 -2.205360 0.000510 -0.107307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072784 0.8807279 0.6587704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0887301759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000003 -0.000229 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170445490 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9966 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 -0.000033571 0.000065983 -0.000046630 2 1 -0.000009426 0.000011304 0.000008250 3 6 0.000052851 0.000007728 0.000030520 4 1 -0.000004767 0.000006593 -0.000004039 5 6 0.000010733 -0.000016127 -0.000011579 6 1 0.000000359 -0.000004770 -0.000006586 7 6 -0.000007429 -0.000002085 0.000001267 8 1 -0.000016151 -0.000009698 0.000013968 9 6 -0.000045031 -0.000060217 0.000020906 10 1 0.000040317 -0.000007669 0.000008814 11 1 -0.000010115 0.000000913 -0.000004030 12 6 0.000059973 -0.000003566 0.000036534 13 1 -0.000005885 0.000004820 0.000005380 14 1 -0.000020532 0.000012639 -0.000001212 15 6 0.000057621 -0.000024361 -0.000038751 16 1 -0.000064512 -0.000011312 -0.000021037 17 6 0.000118491 -0.000000242 0.000028579 18 1 0.000000222 0.000009330 -0.000007706 19 6 0.000025503 -0.000027688 -0.000024064 20 6 -0.000016308 -0.000008606 -0.000076869 21 8 0.000003888 -0.000018049 0.000014722 22 8 0.000027424 0.000060589 0.000024391 23 8 -0.000163656 0.000014492 0.000049169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163656 RMS 0.000037098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098858 RMS 0.000022020 Search for a local minimum. Step number 21 out of a maximum of 138 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 14 15 16 17 18 19 20 21 DE= -7.84D-07 DEPred=-7.81D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.11D-03 DXMaxT set to 5.72D-01 ITU= 0 1 1 1 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00247 0.00734 0.00846 0.01058 0.01458 Eigenvalues --- 0.01623 0.02087 0.02475 0.02673 0.02946 Eigenvalues --- 0.03482 0.03617 0.03803 0.03948 0.04141 Eigenvalues --- 0.04275 0.04784 0.04980 0.05167 0.05611 Eigenvalues --- 0.06065 0.06335 0.06529 0.07020 0.07107 Eigenvalues --- 0.07874 0.08240 0.08575 0.08909 0.09940 Eigenvalues --- 0.10132 0.10928 0.11746 0.13317 0.14721 Eigenvalues --- 0.16485 0.19443 0.19788 0.24245 0.26580 Eigenvalues --- 0.27758 0.30188 0.31641 0.32852 0.34165 Eigenvalues --- 0.34722 0.36081 0.39073 0.39347 0.39954 Eigenvalues --- 0.40177 0.40606 0.41106 0.42391 0.42624 Eigenvalues --- 0.43339 0.44453 0.45608 0.49509 0.56074 Eigenvalues --- 0.64413 0.95778 1.16837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.66288004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26498 -0.15237 -0.24157 0.10334 0.02562 Iteration 1 RMS(Cart)= 0.00055965 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11296 -0.00001 0.00001 0.00000 0.00000 2.11297 R2 2.83956 -0.00001 0.00006 -0.00011 -0.00004 2.83952 R3 2.90430 0.00000 0.00006 -0.00004 0.00001 2.90431 R4 2.90228 0.00000 -0.00008 -0.00001 -0.00009 2.90218 R5 2.06673 0.00000 0.00000 -0.00001 -0.00001 2.06672 R6 2.53969 -0.00006 -0.00003 -0.00001 -0.00004 2.53965 R7 2.06674 -0.00001 0.00000 -0.00002 -0.00002 2.06672 R8 2.83954 -0.00003 0.00000 0.00004 0.00003 2.83957 R9 2.11298 -0.00001 0.00000 -0.00002 -0.00002 2.11297 R10 2.90434 0.00002 0.00000 0.00003 0.00002 2.90437 R11 2.90219 0.00004 0.00001 0.00005 0.00005 2.90224 R12 2.11509 0.00001 0.00005 0.00000 0.00005 2.11514 R13 2.11509 -0.00001 -0.00003 0.00002 -0.00001 2.11508 R14 2.88450 -0.00004 0.00012 -0.00033 -0.00021 2.88429 R15 2.11514 -0.00001 -0.00001 -0.00001 -0.00002 2.11512 R16 2.11517 -0.00002 -0.00001 -0.00002 -0.00003 2.11514 R17 2.11907 -0.00002 -0.00003 -0.00007 -0.00010 2.11897 R18 2.92670 -0.00007 -0.00006 -0.00004 -0.00010 2.92660 R19 2.85551 0.00003 0.00003 0.00010 0.00013 2.85564 R20 2.11899 0.00000 -0.00006 0.00000 -0.00006 2.11893 R21 2.85547 0.00007 0.00019 -0.00007 0.00012 2.85559 R22 2.30507 -0.00002 0.00001 -0.00005 -0.00004 2.30504 R23 2.64191 0.00003 -0.00009 0.00016 0.00006 2.64197 R24 2.30512 -0.00007 0.00001 -0.00007 -0.00007 2.30505 R25 2.64189 0.00004 -0.00013 0.00021 0.00008 2.64198 A1 1.95958 -0.00001 -0.00011 0.00001 -0.00010 1.95947 A2 1.94348 0.00000 0.00010 -0.00011 -0.00001 1.94347 A3 1.92639 -0.00001 0.00004 -0.00011 -0.00007 1.92633 A4 1.87470 -0.00003 -0.00020 0.00001 -0.00019 1.87451 A5 1.89614 0.00000 0.00010 0.00004 0.00014 1.89628 A6 1.85981 0.00004 0.00007 0.00017 0.00024 1.86005 A7 2.08894 0.00000 -0.00005 0.00009 0.00004 2.08898 A8 1.99449 0.00000 0.00003 -0.00007 -0.00004 1.99445 A9 2.19974 0.00000 0.00002 -0.00002 0.00000 2.19974 A10 2.19971 0.00000 0.00001 0.00000 0.00002 2.19973 A11 1.99450 0.00000 -0.00001 -0.00004 -0.00004 1.99446 A12 2.08896 0.00000 -0.00001 0.00003 0.00003 2.08898 A13 1.95958 -0.00001 -0.00003 -0.00005 -0.00008 1.95950 A14 1.87461 -0.00003 -0.00005 -0.00016 -0.00021 1.87441 A15 1.89666 0.00000 -0.00004 -0.00011 -0.00015 1.89652 A16 1.94343 0.00001 0.00007 -0.00001 0.00006 1.94349 A17 1.92630 -0.00001 -0.00002 0.00003 0.00001 1.92631 A18 1.85951 0.00003 0.00008 0.00030 0.00038 1.85989 A19 1.91060 0.00003 -0.00003 0.00021 0.00018 1.91078 A20 1.90139 -0.00001 0.00004 -0.00023 -0.00018 1.90120 A21 1.92028 0.00000 0.00004 0.00012 0.00016 1.92044 A22 1.87893 -0.00001 0.00010 -0.00013 -0.00002 1.87890 A23 1.92719 -0.00002 -0.00014 -0.00007 -0.00021 1.92698 A24 1.92481 0.00001 -0.00001 0.00009 0.00007 1.92489 A25 1.92069 -0.00002 -0.00007 -0.00012 -0.00018 1.92051 A26 1.91087 0.00001 0.00005 -0.00002 0.00004 1.91091 A27 1.90122 -0.00001 -0.00001 -0.00008 -0.00009 1.90113 A28 1.92710 0.00000 -0.00002 0.00006 0.00004 1.92714 A29 1.92473 0.00002 -0.00003 0.00013 0.00010 1.92483 A30 1.87857 0.00000 0.00007 0.00003 0.00010 1.87866 A31 1.91172 0.00004 0.00047 0.00022 0.00070 1.91241 A32 1.91311 -0.00002 -0.00002 -0.00011 -0.00012 1.91298 A33 1.97953 -0.00002 -0.00023 -0.00011 -0.00034 1.97920 A34 1.94276 -0.00001 -0.00026 0.00024 -0.00001 1.94275 A35 1.89862 -0.00001 -0.00008 -0.00019 -0.00027 1.89835 A36 1.81698 0.00001 0.00006 -0.00006 0.00000 1.81699 A37 1.91293 0.00001 0.00007 0.00000 0.00007 1.91300 A38 1.91232 0.00001 0.00031 0.00005 0.00036 1.91268 A39 1.97944 0.00000 -0.00021 -0.00002 -0.00023 1.97921 A40 1.94277 0.00000 -0.00019 -0.00002 -0.00020 1.94257 A41 1.81707 -0.00002 -0.00015 0.00008 -0.00007 1.81700 A42 1.89815 0.00001 0.00014 -0.00010 0.00004 1.89819 A43 2.32340 -0.00002 -0.00002 -0.00010 -0.00012 2.32328 A44 1.93830 0.00005 0.00002 0.00010 0.00013 1.93843 A45 2.02120 -0.00003 0.00000 0.00000 0.00000 2.02120 A46 2.32341 -0.00002 -0.00014 0.00010 -0.00004 2.32336 A47 1.93825 0.00006 0.00011 0.00008 0.00019 1.93843 A48 2.02125 -0.00004 0.00003 -0.00016 -0.00013 2.02112 A49 1.91362 -0.00010 -0.00004 -0.00019 -0.00022 1.91340 D1 0.01214 0.00000 0.00008 -0.00002 0.00006 0.01220 D2 -3.13521 0.00001 0.00011 0.00005 0.00016 -3.13505 D3 -2.13009 0.00003 0.00016 0.00011 0.00026 -2.12983 D4 1.00574 0.00004 0.00019 0.00017 0.00036 1.00610 D5 2.14772 -0.00001 0.00013 -0.00012 0.00001 2.14773 D6 -0.99963 0.00000 0.00017 -0.00006 0.00011 -0.99952 D7 -3.11242 0.00000 -0.00008 -0.00004 -0.00013 -3.11254 D8 1.04963 0.00001 -0.00005 -0.00003 -0.00008 1.04954 D9 -1.00038 0.00000 -0.00017 0.00000 -0.00017 -1.00055 D10 -0.96027 -0.00003 -0.00029 -0.00009 -0.00038 -0.96065 D11 -3.08141 -0.00002 -0.00026 -0.00008 -0.00034 -3.08175 D12 1.15177 -0.00002 -0.00037 -0.00006 -0.00043 1.15134 D13 1.06917 -0.00001 -0.00024 0.00005 -0.00019 1.06898 D14 -1.05197 0.00000 -0.00021 0.00006 -0.00015 -1.05212 D15 -3.10197 -0.00001 -0.00032 0.00008 -0.00024 -3.10221 D16 3.10744 -0.00002 -0.00037 -0.00009 -0.00046 3.10698 D17 -1.03919 -0.00001 -0.00036 -0.00007 -0.00043 -1.03963 D18 1.08524 0.00001 -0.00010 -0.00018 -0.00028 1.08496 D19 0.95186 -0.00001 -0.00033 -0.00005 -0.00038 0.95148 D20 3.08841 0.00000 -0.00032 -0.00004 -0.00036 3.08805 D21 -1.07034 0.00002 -0.00006 -0.00014 -0.00020 -1.07054 D22 -1.06319 0.00000 -0.00018 -0.00018 -0.00036 -1.06355 D23 1.07336 0.00001 -0.00017 -0.00016 -0.00033 1.07303 D24 -3.08539 0.00003 0.00009 -0.00027 -0.00017 -3.08557 D25 -3.13553 -0.00001 -0.00003 0.00000 -0.00003 -3.13556 D26 0.00001 0.00000 -0.00004 -0.00002 -0.00007 -0.00006 D27 -0.00012 0.00001 0.00001 0.00006 0.00007 -0.00005 D28 3.13541 0.00001 -0.00001 0.00004 0.00004 3.13545 D29 3.13496 -0.00001 -0.00004 0.00014 0.00010 3.13506 D30 -1.00611 -0.00002 -0.00001 -0.00001 -0.00001 -1.00612 D31 0.99913 0.00000 0.00004 0.00021 0.00024 0.99938 D32 -0.01226 0.00000 -0.00006 0.00012 0.00007 -0.01220 D33 2.12985 -0.00001 -0.00002 -0.00003 -0.00005 2.12980 D34 -2.14810 0.00001 0.00002 0.00019 0.00021 -2.14788 D35 3.08185 0.00002 -0.00031 0.00027 -0.00004 3.08181 D36 -1.15096 0.00001 -0.00017 0.00010 -0.00007 -1.15103 D37 0.96104 0.00002 -0.00014 0.00014 0.00000 0.96104 D38 -1.04928 -0.00001 -0.00034 0.00010 -0.00024 -1.04951 D39 1.00110 -0.00001 -0.00020 -0.00007 -0.00027 1.00083 D40 3.11310 0.00000 -0.00017 -0.00003 -0.00020 3.11290 D41 1.05199 0.00001 -0.00028 0.00032 0.00005 1.05204 D42 3.10237 0.00001 -0.00014 0.00016 0.00001 3.10239 D43 -1.06881 0.00002 -0.00011 0.00019 0.00008 -1.06873 D44 -3.08628 -0.00001 -0.00020 -0.00068 -0.00089 -3.08716 D45 -0.95001 0.00000 -0.00023 -0.00031 -0.00053 -0.95054 D46 1.07225 -0.00001 -0.00029 -0.00052 -0.00082 1.07143 D47 1.04103 0.00000 -0.00012 -0.00057 -0.00069 1.04034 D48 -3.10589 0.00001 -0.00014 -0.00020 -0.00034 -3.10623 D49 -1.08363 0.00000 -0.00021 -0.00041 -0.00062 -1.08425 D50 -1.07123 -0.00003 -0.00024 -0.00077 -0.00101 -1.07223 D51 1.06504 -0.00002 -0.00026 -0.00039 -0.00065 1.06439 D52 3.08730 -0.00003 -0.00032 -0.00061 -0.00094 3.08636 D53 -0.00047 0.00000 0.00030 -0.00011 0.00019 -0.00028 D54 2.11096 0.00000 0.00031 -0.00017 0.00014 2.11110 D55 -2.09836 0.00001 0.00037 -0.00002 0.00035 -2.09801 D56 -2.11135 -0.00002 0.00040 -0.00041 -0.00001 -2.11136 D57 0.00008 -0.00002 0.00042 -0.00047 -0.00005 0.00003 D58 2.07395 -0.00001 0.00047 -0.00032 0.00016 2.07410 D59 2.09741 0.00000 0.00037 -0.00026 0.00011 2.09752 D60 -2.07434 0.00000 0.00038 -0.00032 0.00006 -2.07427 D61 -0.00048 0.00001 0.00044 -0.00017 0.00027 -0.00020 D62 -0.00121 0.00000 0.00033 0.00027 0.00060 -0.00061 D63 -2.11952 -0.00002 0.00002 0.00021 0.00024 -2.11929 D64 2.12166 -0.00001 0.00003 0.00030 0.00033 2.12199 D65 2.11646 0.00003 0.00075 0.00063 0.00138 2.11784 D66 -0.00186 0.00001 0.00044 0.00058 0.00102 -0.00084 D67 -2.04385 0.00002 0.00045 0.00066 0.00111 -2.04274 D68 -2.12424 0.00002 0.00057 0.00049 0.00106 -2.12318 D69 2.04063 0.00001 0.00026 0.00043 0.00070 2.04133 D70 -0.00137 0.00001 0.00027 0.00052 0.00079 -0.00058 D71 1.07289 0.00001 0.00004 -0.00030 -0.00026 1.07263 D72 -2.09581 0.00002 0.00005 -0.00001 0.00004 -2.09577 D73 -1.05907 -0.00002 -0.00036 -0.00037 -0.00072 -1.05979 D74 2.05542 -0.00001 -0.00035 -0.00008 -0.00043 2.05499 D75 -3.13199 -0.00001 -0.00006 -0.00053 -0.00058 -3.13257 D76 -0.01750 0.00000 -0.00005 -0.00024 -0.00029 -0.01779 D77 -1.07115 0.00000 -0.00061 0.00003 -0.00058 -1.07173 D78 2.09798 -0.00002 -0.00055 -0.00062 -0.00116 2.09682 D79 3.13393 0.00001 -0.00049 -0.00001 -0.00050 3.13343 D80 0.01987 -0.00002 -0.00042 -0.00066 -0.00108 0.01879 D81 1.06117 0.00002 -0.00026 0.00001 -0.00024 1.06093 D82 -2.05288 -0.00001 -0.00019 -0.00064 -0.00083 -2.05371 D83 0.03098 -0.00002 -0.00022 -0.00017 -0.00039 0.03058 D84 -3.13259 0.00000 -0.00021 0.00005 -0.00016 -3.13275 D85 -0.03194 0.00002 0.00041 0.00054 0.00095 -0.03099 D86 3.13198 0.00000 0.00046 0.00001 0.00047 3.13246 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003296 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-2.475262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130803 -1.134962 -0.228014 2 1 0 0.996966 -2.244436 -0.265155 3 6 0 0.573736 -0.536079 1.032479 4 1 0 0.116064 -1.185174 1.784350 5 6 0 0.706272 0.798716 1.115463 6 1 0 0.375457 1.427661 1.946778 7 6 0 1.385256 1.426879 -0.068728 8 1 0 1.471833 2.537084 0.032116 9 6 0 2.766802 0.768253 -0.209011 10 1 0 3.279614 1.167081 -1.120468 11 1 0 3.391222 1.041618 0.678736 12 6 0 2.616179 -0.747655 -0.303504 13 1 0 3.051937 -1.124266 -1.263219 14 1 0 3.164211 -1.245140 0.536117 15 6 0 0.597012 1.065097 -1.336195 16 1 0 1.122425 1.478868 -2.236236 17 6 0 0.443793 -0.473044 -1.431538 18 1 0 0.887843 -0.868470 -2.382195 19 6 0 -0.824793 1.576855 -1.325233 20 6 0 -1.050866 -0.692905 -1.465076 21 8 0 -1.307709 2.695710 -1.272306 22 8 0 -1.744938 -1.692978 -1.542387 23 8 0 -1.738719 0.523596 -1.425171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118134 0.000000 3 C 1.502607 2.186655 0.000000 4 H 2.254290 2.469513 1.093662 0.000000 5 C 2.392544 3.354308 1.343923 2.175218 0.000000 6 H 3.444895 4.331653 2.175208 2.630698 1.093661 7 C 2.579369 3.697013 2.392577 3.444933 1.502637 8 H 3.697012 4.814230 3.354346 4.331701 2.186698 9 C 2.509797 3.494533 2.837625 3.849126 2.449683 10 H 3.273113 4.192910 3.854570 4.896848 3.428873 11 H 3.266373 4.173912 3.248460 4.111891 2.731060 12 C 1.536895 2.205374 2.449732 3.286507 2.837688 13 H 2.182321 2.544370 3.428947 4.232108 3.854626 14 H 2.175037 2.517455 2.731246 3.294371 3.248762 15 C 2.520567 3.501442 2.859183 3.877220 2.468507 16 H 3.296230 4.214723 3.878862 4.926966 3.445240 17 C 1.535770 2.191867 2.468247 3.310056 2.858931 18 H 2.184158 2.527261 3.445163 4.249240 3.878929 19 C 3.518834 4.364039 3.461095 4.264214 2.984402 20 C 2.546648 2.835609 2.983573 3.487524 3.460007 21 O 4.659500 5.543548 4.392760 5.141161 3.654607 22 O 3.210739 3.074649 3.653027 3.845565 4.391029 23 O 3.523940 4.060987 3.537005 4.081806 3.536735 6 7 8 9 10 6 H 0.000000 7 C 2.254320 0.000000 8 H 2.469573 1.118133 0.000000 9 C 3.286453 1.536924 2.205414 0.000000 10 H 4.232024 2.182256 2.544294 1.119283 0.000000 11 H 3.294207 2.175093 2.517656 1.119251 1.807023 12 C 3.849233 2.509758 3.494521 1.526300 2.184901 13 H 4.896934 3.273068 4.192865 2.185014 2.307052 14 H 4.112296 3.266527 4.174132 2.183323 2.928550 15 C 3.310355 1.535802 2.191879 2.463057 2.693193 16 H 4.249493 2.184004 2.527317 2.705289 2.448594 17 C 3.876902 2.520577 3.501432 2.903750 3.290693 18 H 4.926943 3.296692 4.215181 3.306369 3.384670 19 C 3.488397 2.546686 2.835300 3.846991 4.129890 20 C 4.262856 3.518232 4.363304 4.276361 4.725606 21 O 3.847532 3.211012 3.074498 4.631126 4.837695 22 O 5.138943 4.658679 5.542572 5.309552 5.796903 23 O 4.081313 3.523504 4.060230 4.673181 5.068588 11 12 13 14 15 11 H 0.000000 12 C 2.183342 0.000000 13 H 2.928712 1.119275 0.000000 14 H 2.302419 1.119283 1.806883 0.000000 15 C 3.445012 2.903369 3.290182 3.928519 0.000000 16 H 3.719635 3.305171 3.383206 4.390336 1.121311 17 C 3.928714 2.463155 2.693481 3.445065 1.548691 18 H 4.391428 2.706049 2.449662 3.720253 2.217517 19 C 4.698633 4.276395 4.725350 5.228808 1.511140 20 C 5.228445 3.847007 4.130352 4.698575 2.413023 21 O 5.350004 5.309636 5.796449 6.228865 2.508175 22 O 6.228286 4.631178 4.838531 5.349812 3.624117 23 O 5.568758 4.673259 5.068734 5.569004 2.399329 16 17 18 19 20 16 H 0.000000 17 C 2.217666 0.000000 18 H 2.363542 1.121290 0.000000 19 C 2.152019 2.413026 3.167003 0.000000 20 C 3.167724 1.511114 2.151864 2.285273 0.000000 21 O 2.883647 3.624102 4.330783 1.219773 3.403798 22 O 4.331721 2.508201 2.883857 3.403768 1.219779 23 O 3.123542 2.399310 3.122911 1.398072 1.398073 21 22 23 21 O 0.000000 22 O 4.418676 0.000000 23 O 2.219734 2.219680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074368 1.289608 -0.089295 2 1 0 1.065708 2.407068 -0.127164 3 6 0 0.994391 0.672855 -1.457157 4 1 0 0.948471 1.316865 -2.339902 5 6 0 0.993944 -0.671068 -1.458071 6 1 0 0.947553 -1.313832 -2.341698 7 6 0 1.073590 -1.289760 -0.091032 8 1 0 1.064196 -2.407161 -0.130404 9 6 0 2.353840 -0.764072 0.577360 10 1 0 2.415982 -1.155217 1.624231 11 1 0 3.241626 -1.151890 0.016862 12 6 0 2.354154 0.762228 0.578584 13 1 0 2.416484 1.151835 1.626008 14 1 0 3.242257 1.150528 0.018861 15 6 0 -0.103076 -0.774619 0.750855 16 1 0 -0.026668 -1.182553 1.792531 17 6 0 -0.102899 0.774073 0.751452 18 1 0 -0.027267 1.180989 1.793561 19 6 0 -1.454076 -1.142526 0.182534 20 6 0 -1.453456 1.142748 0.182647 21 8 0 -2.002576 -2.209092 -0.039796 22 8 0 -2.001352 2.209585 -0.039909 23 8 0 -2.205201 0.000328 -0.107813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073869 0.8808003 0.6588185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0965854628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000050 -0.000077 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170778384 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9966 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 -0.000007801 -0.000014931 -0.000041633 2 1 -0.000005492 0.000003359 0.000002240 3 6 0.000009990 0.000001047 0.000038214 4 1 -0.000002600 0.000002053 -0.000001154 5 6 0.000004462 0.000010282 0.000003752 6 1 -0.000000272 0.000000476 -0.000002096 7 6 0.000002153 0.000002251 -0.000020208 8 1 -0.000006962 -0.000005510 0.000004496 9 6 -0.000018609 0.000032226 -0.000032628 10 1 0.000016712 0.000011964 0.000020731 11 1 0.000001354 -0.000000339 0.000001196 12 6 0.000002410 -0.000047772 0.000011880 13 1 -0.000002337 -0.000001723 0.000003550 14 1 -0.000006186 0.000007740 0.000000669 15 6 0.000015806 -0.000013335 0.000017646 16 1 -0.000005190 0.000005029 -0.000000239 17 6 0.000042283 0.000029725 -0.000009439 18 1 0.000016475 -0.000025845 -0.000001373 19 6 0.000015919 -0.000055749 -0.000003074 20 6 -0.000009808 0.000038241 -0.000016229 21 8 -0.000016681 0.000023103 0.000006309 22 8 -0.000008279 -0.000019282 0.000004335 23 8 -0.000037346 0.000016989 0.000013053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055749 RMS 0.000018258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040037 RMS 0.000008500 Search for a local minimum. Step number 22 out of a maximum of 138 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 14 15 16 17 18 19 20 21 22 DE= -3.33D-07 DEPred=-2.48D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.75D-03 DXMaxT set to 5.72D-01 ITU= 0 0 1 1 1 1 1 0 1 0 -1 0 -1 -1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00249 0.00721 0.00762 0.01053 0.01461 Eigenvalues --- 0.01628 0.02013 0.02469 0.02717 0.02946 Eigenvalues --- 0.03346 0.03485 0.03773 0.03880 0.04112 Eigenvalues --- 0.04277 0.04700 0.04806 0.05228 0.05815 Eigenvalues --- 0.06301 0.06492 0.06594 0.07094 0.07156 Eigenvalues --- 0.07771 0.08277 0.08574 0.08775 0.09936 Eigenvalues --- 0.10140 0.10984 0.11778 0.12976 0.14869 Eigenvalues --- 0.16489 0.19503 0.19866 0.24894 0.26832 Eigenvalues --- 0.27712 0.30434 0.31504 0.32678 0.33810 Eigenvalues --- 0.34347 0.36075 0.39011 0.39536 0.39951 Eigenvalues --- 0.40099 0.40435 0.41095 0.42138 0.42482 Eigenvalues --- 0.43270 0.44486 0.45233 0.49401 0.56134 Eigenvalues --- 0.64320 0.95706 1.17812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.01769764D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16283 -0.10243 -0.08189 -0.00641 0.02790 Iteration 1 RMS(Cart)= 0.00026242 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11296 R2 2.83952 0.00003 0.00000 0.00012 0.00012 2.83963 R3 2.90431 0.00000 0.00001 -0.00002 -0.00001 2.90430 R4 2.90218 0.00000 -0.00003 0.00000 -0.00003 2.90216 R5 2.06672 0.00000 0.00000 0.00000 -0.00001 2.06671 R6 2.53965 0.00000 0.00000 0.00000 0.00000 2.53964 R7 2.06672 0.00000 -0.00001 0.00000 -0.00001 2.06671 R8 2.83957 0.00000 0.00001 0.00001 0.00002 2.83959 R9 2.11297 -0.00001 -0.00001 0.00000 -0.00001 2.11296 R10 2.90437 0.00000 -0.00001 -0.00005 -0.00005 2.90431 R11 2.90224 -0.00001 0.00000 -0.00006 -0.00005 2.90219 R12 2.11514 0.00000 0.00000 -0.00002 -0.00002 2.11512 R13 2.11508 0.00000 0.00000 0.00002 0.00001 2.11509 R14 2.88429 0.00004 -0.00003 0.00023 0.00020 2.88449 R15 2.11512 0.00000 -0.00001 -0.00002 -0.00003 2.11510 R16 2.11514 -0.00001 -0.00001 -0.00001 -0.00002 2.11511 R17 2.11897 0.00000 -0.00002 0.00001 -0.00001 2.11896 R18 2.92660 -0.00001 -0.00004 0.00001 -0.00004 2.92656 R19 2.85564 0.00001 0.00007 -0.00001 0.00005 2.85569 R20 2.11893 0.00002 -0.00001 0.00001 0.00001 2.11894 R21 2.85559 0.00004 0.00005 0.00008 0.00013 2.85572 R22 2.30504 0.00003 0.00001 0.00003 0.00003 2.30507 R23 2.64197 -0.00001 -0.00005 0.00004 -0.00001 2.64197 R24 2.30505 0.00002 0.00000 0.00003 0.00002 2.30507 R25 2.64198 0.00001 -0.00004 0.00001 -0.00002 2.64195 A1 1.95947 0.00000 -0.00004 -0.00003 -0.00008 1.95940 A2 1.94347 0.00000 0.00003 0.00006 0.00009 1.94356 A3 1.92633 0.00000 0.00000 -0.00001 -0.00001 1.92632 A4 1.87451 -0.00001 -0.00006 -0.00011 -0.00017 1.87435 A5 1.89628 0.00000 0.00002 0.00013 0.00015 1.89643 A6 1.86005 0.00000 0.00004 -0.00003 0.00002 1.86007 A7 2.08898 0.00000 0.00001 -0.00002 -0.00001 2.08897 A8 1.99445 0.00000 -0.00001 0.00001 0.00000 1.99445 A9 2.19974 0.00000 0.00000 0.00001 0.00001 2.19975 A10 2.19973 0.00000 0.00000 0.00001 0.00002 2.19974 A11 1.99446 0.00000 0.00000 0.00000 0.00000 1.99445 A12 2.08898 0.00000 0.00000 -0.00001 -0.00001 2.08897 A13 1.95950 -0.00001 -0.00005 -0.00004 -0.00009 1.95941 A14 1.87441 0.00000 -0.00004 -0.00004 -0.00007 1.87433 A15 1.89652 0.00000 0.00001 -0.00003 -0.00001 1.89650 A16 1.94349 0.00000 0.00005 0.00003 0.00008 1.94357 A17 1.92631 0.00000 0.00000 0.00000 -0.00001 1.92630 A18 1.85989 0.00000 0.00003 0.00008 0.00011 1.86000 A19 1.91078 0.00001 0.00005 0.00004 0.00008 1.91086 A20 1.90120 0.00000 -0.00004 0.00000 -0.00004 1.90116 A21 1.92044 -0.00001 0.00002 -0.00004 -0.00001 1.92042 A22 1.87890 -0.00001 -0.00001 -0.00007 -0.00008 1.87883 A23 1.92698 0.00001 -0.00002 0.00021 0.00020 1.92718 A24 1.92489 0.00000 -0.00001 -0.00014 -0.00015 1.92474 A25 1.92051 0.00000 -0.00003 -0.00001 -0.00004 1.92047 A26 1.91091 0.00000 0.00000 0.00004 0.00004 1.91095 A27 1.90113 0.00000 -0.00001 0.00001 0.00001 1.90114 A28 1.92714 0.00000 0.00002 0.00001 0.00002 1.92717 A29 1.92483 0.00000 -0.00001 -0.00010 -0.00011 1.92472 A30 1.87866 0.00000 0.00003 0.00005 0.00008 1.87874 A31 1.91241 0.00000 0.00017 -0.00002 0.00014 1.91256 A32 1.91298 0.00001 -0.00004 0.00009 0.00005 1.91303 A33 1.97920 0.00000 -0.00021 0.00007 -0.00014 1.97906 A34 1.94275 0.00000 0.00006 -0.00007 -0.00002 1.94273 A35 1.89835 0.00000 0.00006 -0.00008 -0.00003 1.89832 A36 1.81699 -0.00001 -0.00005 0.00002 -0.00002 1.81696 A37 1.91300 0.00000 0.00004 -0.00005 -0.00001 1.91299 A38 1.91268 -0.00001 0.00005 -0.00005 -0.00001 1.91267 A39 1.97921 0.00000 -0.00010 -0.00002 -0.00012 1.97908 A40 1.94257 0.00001 -0.00002 0.00017 0.00015 1.94272 A41 1.81700 -0.00001 0.00000 -0.00005 -0.00006 1.81695 A42 1.89819 0.00001 0.00004 0.00001 0.00005 1.89824 A43 2.32328 -0.00001 -0.00007 0.00005 -0.00002 2.32326 A44 1.93843 0.00003 0.00007 0.00004 0.00011 1.93854 A45 2.02120 -0.00002 0.00000 -0.00008 -0.00008 2.02112 A46 2.32336 -0.00001 -0.00005 -0.00008 -0.00012 2.32324 A47 1.93843 0.00002 0.00005 0.00006 0.00010 1.93854 A48 2.02112 0.00000 0.00000 0.00002 0.00003 2.02114 A49 1.91340 -0.00003 -0.00006 -0.00007 -0.00012 1.91327 D1 0.01220 0.00000 0.00000 0.00002 0.00002 0.01222 D2 -3.13505 0.00001 0.00006 0.00003 0.00009 -3.13496 D3 -2.12983 0.00000 0.00002 0.00005 0.00007 -2.12976 D4 1.00610 0.00001 0.00008 0.00006 0.00015 1.00625 D5 2.14773 0.00000 -0.00001 0.00007 0.00006 2.14779 D6 -0.99952 0.00001 0.00005 0.00009 0.00014 -0.99939 D7 -3.11254 0.00000 -0.00003 -0.00002 -0.00004 -3.11258 D8 1.04954 0.00000 -0.00003 -0.00005 -0.00007 1.04947 D9 -1.00055 0.00000 -0.00006 -0.00014 -0.00019 -1.00074 D10 -0.96065 -0.00001 -0.00009 -0.00010 -0.00019 -0.96084 D11 -3.08175 0.00000 -0.00010 -0.00013 -0.00023 -3.08198 D12 1.15134 -0.00001 -0.00013 -0.00022 -0.00035 1.15100 D13 1.06898 -0.00001 -0.00008 -0.00002 -0.00009 1.06888 D14 -1.05212 0.00000 -0.00008 -0.00005 -0.00013 -1.05225 D15 -3.10221 -0.00001 -0.00011 -0.00014 -0.00025 -3.10246 D16 3.10698 -0.00001 -0.00007 -0.00027 -0.00034 3.10664 D17 -1.03963 0.00000 -0.00004 -0.00013 -0.00017 -1.03979 D18 1.08496 0.00000 -0.00003 -0.00016 -0.00019 1.08477 D19 0.95148 -0.00001 -0.00003 -0.00031 -0.00034 0.95113 D20 3.08805 0.00000 0.00000 -0.00016 -0.00016 3.08789 D21 -1.07054 0.00000 0.00001 -0.00020 -0.00019 -1.07073 D22 -1.06355 0.00000 0.00000 -0.00023 -0.00023 -1.06377 D23 1.07303 0.00001 0.00003 -0.00008 -0.00005 1.07298 D24 -3.08557 0.00001 0.00004 -0.00012 -0.00008 -3.08564 D25 -3.13556 -0.00001 -0.00002 0.00000 -0.00002 -3.13558 D26 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00007 D27 -0.00005 0.00000 0.00004 0.00002 0.00006 0.00001 D28 3.13545 0.00001 0.00004 0.00003 0.00007 3.13552 D29 3.13506 0.00000 0.00000 -0.00009 -0.00009 3.13497 D30 -1.00612 -0.00001 0.00000 -0.00010 -0.00010 -1.00622 D31 0.99938 -0.00001 0.00003 -0.00004 -0.00001 0.99937 D32 -0.01220 0.00000 0.00000 -0.00007 -0.00008 -0.01228 D33 2.12980 0.00000 0.00000 -0.00008 -0.00008 2.12972 D34 -2.14788 0.00000 0.00002 -0.00002 0.00000 -2.14788 D35 3.08181 0.00001 0.00001 0.00028 0.00029 3.08210 D36 -1.15103 0.00001 0.00001 0.00021 0.00022 -1.15081 D37 0.96104 0.00000 -0.00001 0.00002 0.00000 0.96105 D38 -1.04951 0.00001 -0.00005 0.00023 0.00018 -1.04933 D39 1.00083 0.00000 -0.00005 0.00016 0.00011 1.00094 D40 3.11290 0.00000 -0.00007 -0.00004 -0.00011 3.11279 D41 1.05204 0.00001 0.00000 0.00029 0.00029 1.05233 D42 3.10239 0.00000 -0.00001 0.00022 0.00022 3.10261 D43 -1.06873 0.00000 -0.00003 0.00003 0.00000 -1.06873 D44 -3.08716 0.00000 -0.00018 -0.00016 -0.00033 -3.08750 D45 -0.95054 0.00000 -0.00002 -0.00021 -0.00023 -0.95077 D46 1.07143 0.00000 -0.00023 -0.00008 -0.00031 1.07112 D47 1.04034 0.00000 -0.00012 -0.00008 -0.00020 1.04014 D48 -3.10623 0.00001 0.00003 -0.00013 -0.00010 -3.10633 D49 -1.08425 0.00000 -0.00017 -0.00001 -0.00018 -1.08443 D50 -1.07223 0.00000 -0.00019 -0.00017 -0.00037 -1.07260 D51 1.06439 0.00000 -0.00004 -0.00022 -0.00026 1.06412 D52 3.08636 0.00000 -0.00025 -0.00009 -0.00034 3.08602 D53 -0.00028 0.00000 0.00006 0.00009 0.00015 -0.00013 D54 2.11110 0.00000 0.00005 0.00014 0.00019 2.11130 D55 -2.09801 0.00001 0.00009 0.00014 0.00023 -2.09777 D56 -2.11136 -0.00001 0.00000 -0.00007 -0.00007 -2.11143 D57 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 D58 2.07410 0.00000 0.00003 -0.00002 0.00001 2.07411 D59 2.09752 0.00000 0.00002 -0.00003 -0.00001 2.09752 D60 -2.07427 0.00000 0.00001 0.00002 0.00004 -2.07424 D61 -0.00020 0.00000 0.00005 0.00002 0.00008 -0.00012 D62 -0.00061 0.00000 0.00003 0.00033 0.00036 -0.00025 D63 -2.11929 0.00000 -0.00005 0.00032 0.00027 -2.11902 D64 2.12199 0.00000 -0.00008 0.00025 0.00017 2.12217 D65 2.11784 0.00001 0.00025 0.00031 0.00056 2.11840 D66 -0.00084 0.00001 0.00018 0.00030 0.00048 -0.00036 D67 -2.04274 0.00000 0.00015 0.00023 0.00038 -2.04236 D68 -2.12318 0.00001 0.00032 0.00019 0.00051 -2.12267 D69 2.04133 0.00001 0.00025 0.00018 0.00043 2.04175 D70 -0.00058 0.00000 0.00022 0.00011 0.00033 -0.00025 D71 1.07263 -0.00001 0.00006 -0.00035 -0.00028 1.07235 D72 -2.09577 0.00000 0.00014 -0.00021 -0.00007 -2.09584 D73 -1.05979 0.00000 -0.00005 -0.00030 -0.00036 -1.06015 D74 2.05499 0.00000 0.00003 -0.00017 -0.00014 2.05485 D75 -3.13257 0.00000 -0.00012 -0.00019 -0.00031 -3.13288 D76 -0.01779 0.00000 -0.00004 -0.00006 -0.00010 -0.01788 D77 -1.07173 0.00000 -0.00016 -0.00016 -0.00033 -1.07206 D78 2.09682 -0.00001 -0.00034 -0.00024 -0.00059 2.09623 D79 3.13343 0.00001 -0.00016 -0.00006 -0.00021 3.13321 D80 0.01879 0.00000 -0.00034 -0.00014 -0.00047 0.01832 D81 1.06093 0.00000 -0.00015 -0.00024 -0.00038 1.06054 D82 -2.05371 -0.00001 -0.00032 -0.00032 -0.00064 -2.05435 D83 0.03058 0.00000 -0.00017 -0.00003 -0.00020 0.03038 D84 -3.13275 0.00000 -0.00011 0.00008 -0.00003 -3.13278 D85 -0.03099 0.00000 0.00033 0.00011 0.00043 -0.03056 D86 3.13246 0.00000 0.00018 0.00004 0.00023 3.13268 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.824881D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5358 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3439 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5026 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1181 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5369 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5358 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5263 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1213 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5487 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5111 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5111 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3981 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2198 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.2696 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.3526 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3703 -DE/DX = 0.0 ! ! A4 A(3,1,12) 107.4017 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.6488 -DE/DX = 0.0 ! ! A6 A(12,1,17) 106.573 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6896 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.2735 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.036 -DE/DX = 0.0 ! ! A10 A(3,5,6) 126.0351 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.274 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.69 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.271 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.3956 -DE/DX = 0.0 ! ! A15 A(5,7,15) 108.6624 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.3539 -DE/DX = 0.0 ! ! A17 A(8,7,15) 110.3692 -DE/DX = 0.0 ! ! A18 A(9,7,15) 106.5638 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4796 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.931 -DE/DX = 0.0 ! ! A21 A(7,9,12) 110.0329 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6533 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4077 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2878 -DE/DX = 0.0 ! ! A25 A(1,12,9) 110.037 -DE/DX = 0.0 ! ! A26 A(1,12,13) 109.487 -DE/DX = 0.0 ! ! A27 A(1,12,14) 108.9269 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4171 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.2845 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6395 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.5731 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.6057 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.3996 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.3113 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.7673 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.1056 -DE/DX = 0.0 ! ! A37 A(1,17,15) 109.6067 -DE/DX = 0.0 ! ! A38 A(1,17,18) 109.5884 -DE/DX = 0.0 ! ! A39 A(1,17,20) 113.4002 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.3009 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.1067 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.7584 -DE/DX = 0.0 ! ! A43 A(15,19,21) 133.1142 -DE/DX = 0.0 ! ! A44 A(15,19,23) 111.0639 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.8064 -DE/DX = 0.0 ! ! A46 A(17,20,22) 133.1189 -DE/DX = 0.0 ! ! A47 A(17,20,23) 111.064 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.8014 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6297 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6991 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.6253 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -122.0303 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 57.6453 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 123.0559 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.2685 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -178.3356 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 60.1345 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -57.327 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -55.0413 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -176.5713 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 65.9672 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 61.2478 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -60.2822 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -177.7437 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 178.0169 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -59.5662 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 62.1637 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 54.5155 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 176.9324 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -61.3377 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -60.9367 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 61.4801 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -176.7899 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.6543 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0033 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0028 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.6482 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.6259 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -57.6465 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 57.2602 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.699 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 122.0286 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -123.0647 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 176.5747 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -65.949 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 55.0637 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -60.1327 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 57.3435 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 178.3562 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 60.2775 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 177.7537 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -61.2336 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -176.8815 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -54.4622 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 61.3886 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 59.6071 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -177.9737 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -62.1228 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -61.4345 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 60.9848 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 176.8356 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0162 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.9574 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.207 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -120.9719 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0017 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.8373 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 120.1792 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.8472 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0116 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) -0.035 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -121.4264 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 121.5811 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 121.3433 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.048 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -117.0406 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -121.6492 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 116.9594 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0331 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) 61.4572 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) -120.0788 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -60.7218 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 117.7422 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -179.4831 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -1.0191 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) -61.4058 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) 120.1387 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 179.5322 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 1.0767 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 60.7866 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -117.6688 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 1.7522 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.4932 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -1.7756 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.4766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130803 -1.134962 -0.228014 2 1 0 0.996966 -2.244436 -0.265155 3 6 0 0.573736 -0.536079 1.032479 4 1 0 0.116064 -1.185174 1.784350 5 6 0 0.706272 0.798716 1.115463 6 1 0 0.375457 1.427661 1.946778 7 6 0 1.385256 1.426879 -0.068728 8 1 0 1.471833 2.537084 0.032116 9 6 0 2.766802 0.768253 -0.209011 10 1 0 3.279614 1.167081 -1.120468 11 1 0 3.391222 1.041618 0.678736 12 6 0 2.616179 -0.747655 -0.303504 13 1 0 3.051937 -1.124266 -1.263219 14 1 0 3.164211 -1.245140 0.536117 15 6 0 0.597012 1.065097 -1.336195 16 1 0 1.122425 1.478868 -2.236236 17 6 0 0.443793 -0.473044 -1.431538 18 1 0 0.887843 -0.868470 -2.382195 19 6 0 -0.824793 1.576855 -1.325233 20 6 0 -1.050866 -0.692905 -1.465076 21 8 0 -1.307709 2.695710 -1.272306 22 8 0 -1.744938 -1.692978 -1.542387 23 8 0 -1.738719 0.523596 -1.425171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118134 0.000000 3 C 1.502607 2.186655 0.000000 4 H 2.254290 2.469513 1.093662 0.000000 5 C 2.392544 3.354308 1.343923 2.175218 0.000000 6 H 3.444895 4.331653 2.175208 2.630698 1.093661 7 C 2.579369 3.697013 2.392577 3.444933 1.502637 8 H 3.697012 4.814230 3.354346 4.331701 2.186698 9 C 2.509797 3.494533 2.837625 3.849126 2.449683 10 H 3.273113 4.192910 3.854570 4.896848 3.428873 11 H 3.266373 4.173912 3.248460 4.111891 2.731060 12 C 1.536895 2.205374 2.449732 3.286507 2.837688 13 H 2.182321 2.544370 3.428947 4.232108 3.854626 14 H 2.175037 2.517455 2.731246 3.294371 3.248762 15 C 2.520567 3.501442 2.859183 3.877220 2.468507 16 H 3.296230 4.214723 3.878862 4.926966 3.445240 17 C 1.535770 2.191867 2.468247 3.310056 2.858931 18 H 2.184158 2.527261 3.445163 4.249240 3.878929 19 C 3.518834 4.364039 3.461095 4.264214 2.984402 20 C 2.546648 2.835609 2.983573 3.487524 3.460007 21 O 4.659500 5.543548 4.392760 5.141161 3.654607 22 O 3.210739 3.074649 3.653027 3.845565 4.391029 23 O 3.523940 4.060987 3.537005 4.081806 3.536735 6 7 8 9 10 6 H 0.000000 7 C 2.254320 0.000000 8 H 2.469573 1.118133 0.000000 9 C 3.286453 1.536924 2.205414 0.000000 10 H 4.232024 2.182256 2.544294 1.119283 0.000000 11 H 3.294207 2.175093 2.517656 1.119251 1.807023 12 C 3.849233 2.509758 3.494521 1.526300 2.184901 13 H 4.896934 3.273068 4.192865 2.185014 2.307052 14 H 4.112296 3.266527 4.174132 2.183323 2.928550 15 C 3.310355 1.535802 2.191879 2.463057 2.693193 16 H 4.249493 2.184004 2.527317 2.705289 2.448594 17 C 3.876902 2.520577 3.501432 2.903750 3.290693 18 H 4.926943 3.296692 4.215181 3.306369 3.384670 19 C 3.488397 2.546686 2.835300 3.846991 4.129890 20 C 4.262856 3.518232 4.363304 4.276361 4.725606 21 O 3.847532 3.211012 3.074498 4.631126 4.837695 22 O 5.138943 4.658679 5.542572 5.309552 5.796903 23 O 4.081313 3.523504 4.060230 4.673181 5.068588 11 12 13 14 15 11 H 0.000000 12 C 2.183342 0.000000 13 H 2.928712 1.119275 0.000000 14 H 2.302419 1.119283 1.806883 0.000000 15 C 3.445012 2.903369 3.290182 3.928519 0.000000 16 H 3.719635 3.305171 3.383206 4.390336 1.121311 17 C 3.928714 2.463155 2.693481 3.445065 1.548691 18 H 4.391428 2.706049 2.449662 3.720253 2.217517 19 C 4.698633 4.276395 4.725350 5.228808 1.511140 20 C 5.228445 3.847007 4.130352 4.698575 2.413023 21 O 5.350004 5.309636 5.796449 6.228865 2.508175 22 O 6.228286 4.631178 4.838531 5.349812 3.624117 23 O 5.568758 4.673259 5.068734 5.569004 2.399329 16 17 18 19 20 16 H 0.000000 17 C 2.217666 0.000000 18 H 2.363542 1.121290 0.000000 19 C 2.152019 2.413026 3.167003 0.000000 20 C 3.167724 1.511114 2.151864 2.285273 0.000000 21 O 2.883647 3.624102 4.330783 1.219773 3.403798 22 O 4.331721 2.508201 2.883857 3.403768 1.219779 23 O 3.123542 2.399310 3.122911 1.398072 1.398073 21 22 23 21 O 0.000000 22 O 4.418676 0.000000 23 O 2.219734 2.219680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074368 1.289608 -0.089295 2 1 0 1.065708 2.407068 -0.127164 3 6 0 0.994391 0.672855 -1.457157 4 1 0 0.948471 1.316865 -2.339902 5 6 0 0.993944 -0.671068 -1.458071 6 1 0 0.947553 -1.313832 -2.341698 7 6 0 1.073590 -1.289760 -0.091032 8 1 0 1.064196 -2.407161 -0.130404 9 6 0 2.353840 -0.764072 0.577360 10 1 0 2.415982 -1.155217 1.624231 11 1 0 3.241626 -1.151890 0.016862 12 6 0 2.354154 0.762228 0.578584 13 1 0 2.416484 1.151835 1.626008 14 1 0 3.242257 1.150528 0.018861 15 6 0 -0.103076 -0.774619 0.750855 16 1 0 -0.026668 -1.182553 1.792531 17 6 0 -0.102899 0.774073 0.751452 18 1 0 -0.027267 1.180989 1.793561 19 6 0 -1.454076 -1.142526 0.182534 20 6 0 -1.453456 1.142748 0.182647 21 8 0 -2.002576 -2.209092 -0.039796 22 8 0 -2.001352 2.209585 -0.039909 23 8 0 -2.205201 0.000328 -0.107813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073869 0.8808003 0.6588185 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59077 -1.48408 -1.45153 -1.37193 -1.21483 Alpha occ. eigenvalues -- -1.21126 -1.18018 -0.97683 -0.89921 -0.86079 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64923 -0.62800 -0.60255 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54858 -0.53323 -0.51257 -0.51241 Alpha occ. eigenvalues -- -0.51029 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03643 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09017 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12555 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14447 0.14623 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18996 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067313 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167229 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849076 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.067344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155983 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913124 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902555 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902579 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137638 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859787 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859803 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692888 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254950 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254948 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245546 Mulliken charges: 1 1 C -0.067313 2 H 0.123335 3 C -0.167229 4 H 0.150924 5 C -0.167219 6 H 0.150919 7 C -0.067344 8 H 0.123339 9 C -0.155983 10 H 0.086876 11 H 0.097445 12 C -0.155999 13 H 0.086885 14 H 0.097421 15 C -0.137638 16 H 0.140213 17 C -0.137611 18 H 0.140197 19 C 0.307112 20 C 0.307116 21 O -0.254950 22 O -0.254948 23 O -0.245546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056022 3 C -0.016304 5 C -0.016301 7 C 0.055995 9 C 0.028338 12 C 0.028306 15 C 0.002574 17 C 0.002585 19 C 0.307112 20 C 0.307116 21 O -0.254950 22 O -0.254948 23 O -0.245546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2983 Y= -0.0013 Z= 1.7627 Tot= 5.5838 N-N= 4.730965854628D+02 E-N=-8.478776373966D+02 KE=-4.736018582997D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C10H10O3|HW2413|30-Nov-20 15|0||# opt=calcfc freq ram1 scrf=check guess=tcheck geom=connectivity genchk||Title Card Required||0,1|C,1.1308026109,-1.134962074,-0.22801 36678|H,0.996966203,-2.2444360028,-0.265155049|C,0.5737362283,-0.53607 91878,1.0324794958|H,0.1160640503,-1.185173824,1.7843497973|C,0.706271 8889,0.7987157385,1.1154634811|H,0.3754569231,1.4276606137,1.946778076 3|C,1.3852560161,1.4268785284,-0.0687281403|H,1.4718328305,2.537084394 5,0.0321164045|C,2.7668017655,0.7682526951,-0.2090111564|H,3.279613645 6,1.1670814602,-1.1204683446|H,3.3912222403,1.0416177094,0.6787356066| C,2.6161785473,-0.7476545423,-0.303503683|H,3.051937259,-1.1242663984, -1.2632192391|H,3.1642113682,-1.2451395872,0.5361168882|C,0.5970120847 ,1.0650970938,-1.3361951719|H,1.1224250223,1.4788676876,-2.2362359826| C,0.443792572,-0.4730441302,-1.4315380111|H,0.8878428398,-0.8684703207 ,-2.3821951917|C,-0.8247925826,1.5768549956,-1.3252326131|C,-1.0508655 971,-0.6929046784,-1.4650763203|O,-1.3077092469,2.6957101726,-1.272306 3427|O,-1.7449383754,-1.6929784195,-1.5423865329|O,-1.7387192939,0.523 595716,-1.4251710534||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601708 |RMSD=3.482e-009|RMSF=1.826e-005|Dipole=2.1769873,-0.2283962,0.1860531 |PG=C01 [X(C10H10O3)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 16:21:09 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,18=1,28=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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1308026109,-1.134962074,-0.2280136678 H,0,0.996966203,-2.2444360028,-0.265155049 C,0,0.5737362283,-0.5360791878,1.0324794958 H,0,0.1160640503,-1.185173824,1.7843497973 C,0,0.7062718889,0.7987157385,1.1154634811 H,0,0.3754569231,1.4276606137,1.9467780763 C,0,1.3852560161,1.4268785284,-0.0687281403 H,0,1.4718328305,2.5370843945,0.0321164045 C,0,2.7668017655,0.7682526951,-0.2090111564 H,0,3.2796136456,1.1670814602,-1.1204683446 H,0,3.3912222403,1.0416177094,0.6787356066 C,0,2.6161785473,-0.7476545423,-0.303503683 H,0,3.051937259,-1.1242663984,-1.2632192391 H,0,3.1642113682,-1.2451395872,0.5361168882 C,0,0.5970120847,1.0650970938,-1.3361951719 H,0,1.1224250223,1.4788676876,-2.2362359826 C,0,0.443792572,-0.4730441302,-1.4315380111 H,0,0.8878428398,-0.8684703207,-2.3821951917 C,0,-0.8247925826,1.5768549956,-1.3252326131 C,0,-1.0508655971,-0.6929046784,-1.4650763203 O,0,-1.3077092469,2.6957101726,-1.2723063427 O,0,-1.7449383754,-1.6929784195,-1.5423865329 O,0,-1.7387192939,0.523595716,-1.4251710534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5026 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5369 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5358 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3439 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5026 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5369 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5358 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1213 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5487 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5111 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1213 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5111 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.2696 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.3526 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.3703 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 107.4017 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.6488 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 106.573 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.6896 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.2735 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 126.036 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 126.0351 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.274 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.69 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.271 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.3956 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 108.6624 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.3539 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 110.3692 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 106.5638 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4796 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.931 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 110.0329 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6533 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4077 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2878 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 110.037 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 109.487 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 108.9269 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4171 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2845 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6395 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 109.5731 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.6057 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 113.3996 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.3113 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.7673 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.1056 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 109.6067 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 109.5884 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 113.4002 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.3009 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.1067 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 108.7584 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 133.1142 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 111.0639 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.8064 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 133.1189 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 111.064 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.8014 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6297 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6991 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.6253 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -122.0303 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 57.6453 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 123.0559 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -57.2685 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.3356 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 60.1345 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -57.327 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -55.0413 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -176.5713 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 65.9672 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 61.2478 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -60.2822 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -177.7437 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 178.0169 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -59.5662 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 62.1637 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 54.5155 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 176.9324 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -61.3377 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -60.9367 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 61.4801 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -176.7899 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.6543 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0033 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0028 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.6482 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.6259 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -57.6465 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 57.2602 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.699 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 122.0286 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -123.0647 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 176.5747 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -65.949 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 55.0637 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -60.1327 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 57.3435 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.3562 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 60.2775 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 177.7537 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -61.2336 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -176.8815 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -54.4622 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 61.3886 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 59.6071 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -177.9737 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -62.1228 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -61.4345 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 60.9848 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 176.8356 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0162 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.9574 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.207 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -120.9719 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.8373 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 120.1792 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.8472 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0116 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) -0.035 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -121.4264 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 121.5811 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 121.3433 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.048 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -117.0406 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -121.6492 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 116.9594 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0331 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) 61.4572 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) -120.0788 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -60.7218 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 117.7422 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -179.4831 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -1.0191 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) -61.4058 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) 120.1387 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 179.5322 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 1.0767 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 60.7866 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -117.6688 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 1.7522 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.4932 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -1.7756 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.4766 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.130803 -1.134962 -0.228014 2 1 0 0.996966 -2.244436 -0.265155 3 6 0 0.573736 -0.536079 1.032479 4 1 0 0.116064 -1.185174 1.784350 5 6 0 0.706272 0.798716 1.115463 6 1 0 0.375457 1.427661 1.946778 7 6 0 1.385256 1.426879 -0.068728 8 1 0 1.471833 2.537084 0.032116 9 6 0 2.766802 0.768253 -0.209011 10 1 0 3.279614 1.167081 -1.120468 11 1 0 3.391222 1.041618 0.678736 12 6 0 2.616179 -0.747655 -0.303504 13 1 0 3.051937 -1.124266 -1.263219 14 1 0 3.164211 -1.245140 0.536117 15 6 0 0.597012 1.065097 -1.336195 16 1 0 1.122425 1.478868 -2.236236 17 6 0 0.443793 -0.473044 -1.431538 18 1 0 0.887843 -0.868470 -2.382195 19 6 0 -0.824793 1.576855 -1.325233 20 6 0 -1.050866 -0.692905 -1.465076 21 8 0 -1.307709 2.695710 -1.272306 22 8 0 -1.744938 -1.692978 -1.542387 23 8 0 -1.738719 0.523596 -1.425171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118134 0.000000 3 C 1.502607 2.186655 0.000000 4 H 2.254290 2.469513 1.093662 0.000000 5 C 2.392544 3.354308 1.343923 2.175218 0.000000 6 H 3.444895 4.331653 2.175208 2.630698 1.093661 7 C 2.579369 3.697013 2.392577 3.444933 1.502637 8 H 3.697012 4.814230 3.354346 4.331701 2.186698 9 C 2.509797 3.494533 2.837625 3.849126 2.449683 10 H 3.273113 4.192910 3.854570 4.896848 3.428873 11 H 3.266373 4.173912 3.248460 4.111891 2.731060 12 C 1.536895 2.205374 2.449732 3.286507 2.837688 13 H 2.182321 2.544370 3.428947 4.232108 3.854626 14 H 2.175037 2.517455 2.731246 3.294371 3.248762 15 C 2.520567 3.501442 2.859183 3.877220 2.468507 16 H 3.296230 4.214723 3.878862 4.926966 3.445240 17 C 1.535770 2.191867 2.468247 3.310056 2.858931 18 H 2.184158 2.527261 3.445163 4.249240 3.878929 19 C 3.518834 4.364039 3.461095 4.264214 2.984402 20 C 2.546648 2.835609 2.983573 3.487524 3.460007 21 O 4.659500 5.543548 4.392760 5.141161 3.654607 22 O 3.210739 3.074649 3.653027 3.845565 4.391029 23 O 3.523940 4.060987 3.537005 4.081806 3.536735 6 7 8 9 10 6 H 0.000000 7 C 2.254320 0.000000 8 H 2.469573 1.118133 0.000000 9 C 3.286453 1.536924 2.205414 0.000000 10 H 4.232024 2.182256 2.544294 1.119283 0.000000 11 H 3.294207 2.175093 2.517656 1.119251 1.807023 12 C 3.849233 2.509758 3.494521 1.526300 2.184901 13 H 4.896934 3.273068 4.192865 2.185014 2.307052 14 H 4.112296 3.266527 4.174132 2.183323 2.928550 15 C 3.310355 1.535802 2.191879 2.463057 2.693193 16 H 4.249493 2.184004 2.527317 2.705289 2.448594 17 C 3.876902 2.520577 3.501432 2.903750 3.290693 18 H 4.926943 3.296692 4.215181 3.306369 3.384670 19 C 3.488397 2.546686 2.835300 3.846991 4.129890 20 C 4.262856 3.518232 4.363304 4.276361 4.725606 21 O 3.847532 3.211012 3.074498 4.631126 4.837695 22 O 5.138943 4.658679 5.542572 5.309552 5.796903 23 O 4.081313 3.523504 4.060230 4.673181 5.068588 11 12 13 14 15 11 H 0.000000 12 C 2.183342 0.000000 13 H 2.928712 1.119275 0.000000 14 H 2.302419 1.119283 1.806883 0.000000 15 C 3.445012 2.903369 3.290182 3.928519 0.000000 16 H 3.719635 3.305171 3.383206 4.390336 1.121311 17 C 3.928714 2.463155 2.693481 3.445065 1.548691 18 H 4.391428 2.706049 2.449662 3.720253 2.217517 19 C 4.698633 4.276395 4.725350 5.228808 1.511140 20 C 5.228445 3.847007 4.130352 4.698575 2.413023 21 O 5.350004 5.309636 5.796449 6.228865 2.508175 22 O 6.228286 4.631178 4.838531 5.349812 3.624117 23 O 5.568758 4.673259 5.068734 5.569004 2.399329 16 17 18 19 20 16 H 0.000000 17 C 2.217666 0.000000 18 H 2.363542 1.121290 0.000000 19 C 2.152019 2.413026 3.167003 0.000000 20 C 3.167724 1.511114 2.151864 2.285273 0.000000 21 O 2.883647 3.624102 4.330783 1.219773 3.403798 22 O 4.331721 2.508201 2.883857 3.403768 1.219779 23 O 3.123542 2.399310 3.122911 1.398072 1.398073 21 22 23 21 O 0.000000 22 O 4.418676 0.000000 23 O 2.219734 2.219680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 1.074368 1.289608 -0.089295 2 1 0 1.065708 2.407068 -0.127164 3 6 0 0.994391 0.672855 -1.457157 4 1 0 0.948471 1.316865 -2.339902 5 6 0 0.993944 -0.671068 -1.458071 6 1 0 0.947553 -1.313832 -2.341698 7 6 0 1.073590 -1.289760 -0.091032 8 1 0 1.064196 -2.407161 -0.130404 9 6 0 2.353840 -0.764072 0.577360 10 1 0 2.415982 -1.155217 1.624231 11 1 0 3.241626 -1.151890 0.016862 12 6 0 2.354154 0.762228 0.578584 13 1 0 2.416484 1.151835 1.626008 14 1 0 3.242257 1.150528 0.018861 15 6 0 -0.103076 -0.774619 0.750855 16 1 0 -0.026668 -1.182553 1.792531 17 6 0 -0.102899 0.774073 0.751452 18 1 0 -0.027267 1.180989 1.793561 19 6 0 -1.454076 -1.142526 0.182534 20 6 0 -1.453456 1.142748 0.182647 21 8 0 -2.002576 -2.209092 -0.039796 22 8 0 -2.001352 2.209585 -0.039909 23 8 0 -2.205201 0.000328 -0.107813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073869 0.8808003 0.6588185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0965854628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT min ENDO AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170778386 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=8.49D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59077 -1.48408 -1.45153 -1.37193 -1.21483 Alpha occ. eigenvalues -- -1.21126 -1.18018 -0.97683 -0.89921 -0.86079 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64923 -0.62800 -0.60255 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54858 -0.53323 -0.51257 -0.51241 Alpha occ. eigenvalues -- -0.51029 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03643 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09017 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12555 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14447 0.14623 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18996 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067313 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876665 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167229 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849076 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.067344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155983 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913124 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902555 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155999 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902579 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137638 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859787 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859803 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692888 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254950 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254948 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245546 Mulliken charges: 1 1 C -0.067313 2 H 0.123335 3 C -0.167229 4 H 0.150924 5 C -0.167219 6 H 0.150919 7 C -0.067344 8 H 0.123339 9 C -0.155983 10 H 0.086876 11 H 0.097445 12 C -0.155999 13 H 0.086885 14 H 0.097421 15 C -0.137638 16 H 0.140213 17 C -0.137611 18 H 0.140197 19 C 0.307112 20 C 0.307116 21 O -0.254950 22 O -0.254948 23 O -0.245546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056022 3 C -0.016304 5 C -0.016301 7 C 0.055995 9 C 0.028338 12 C 0.028306 15 C 0.002574 17 C 0.002585 19 C 0.307112 20 C 0.307116 21 O -0.254950 22 O -0.254948 23 O -0.245546 APT charges: 1 1 C 0.035389 2 H 0.066098 3 C -0.149922 4 H 0.134487 5 C -0.149903 6 H 0.134479 7 C 0.035364 8 H 0.066098 9 C -0.049210 10 H 0.030792 11 H 0.041492 12 C -0.049232 13 H 0.030806 14 H 0.041477 15 C -0.161986 16 H 0.089715 17 C -0.161961 18 H 0.089695 19 C 1.132697 20 C 1.132610 21 O -0.714864 22 O -0.714811 23 O -0.909298 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101487 3 C -0.015435 5 C -0.015424 7 C 0.101463 9 C 0.023074 12 C 0.023051 15 C -0.072271 17 C -0.072266 19 C 1.132697 20 C 1.132610 21 O -0.714864 22 O -0.714811 23 O -0.909298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2983 Y= -0.0013 Z= 1.7627 Tot= 5.5838 N-N= 4.730965854628D+02 E-N=-8.478776373868D+02 KE=-4.736018583028D+01 Exact polarizability: 74.673 0.013 110.201 6.203 0.004 64.090 Approx polarizability: 49.485 0.014 94.299 5.569 0.005 45.024 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 --- -2.1785 -1.6916 -0.9317 -0.0034 0.1275 0.3009 Low frequencies --- 72.2112 148.1803 167.4013 Diagonal vibrational polarizability: 11.6176817 15.0923210 7.1001589 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 -- 72.2112 148.1803 167.4013 Red. masses -- 5.1647 9.0537 7.5987 Frc consts -- 0.0159 0.1171 0.1255 IR Inten -- 0.1402 4.9423 0.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 2 1 0.07 0.04 0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 3 6 0.04 0.18 0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 4 1 0.07 0.28 0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 5 6 -0.04 0.18 -0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 6 1 -0.07 0.28 -0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 7 6 -0.04 0.04 -0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 8 1 -0.07 0.04 -0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 9 6 0.00 -0.07 -0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 10 1 0.06 -0.24 -0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 11 1 -0.03 0.02 -0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 12 6 0.00 -0.07 0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 13 1 -0.06 -0.24 0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 14 1 0.03 0.02 0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 15 6 0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 16 1 0.12 -0.05 -0.04 0.00 -0.02 0.13 0.03 0.03 -0.13 17 6 -0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 18 1 -0.12 -0.05 0.04 0.00 0.02 0.13 0.03 -0.03 -0.13 19 6 -0.02 -0.04 0.09 0.04 0.00 0.05 -0.07 0.00 0.04 20 6 0.02 -0.04 -0.09 0.04 0.00 0.05 -0.07 0.00 0.04 21 8 -0.07 -0.05 0.25 0.21 0.00 -0.35 -0.04 0.01 -0.08 22 8 0.07 -0.05 -0.25 0.21 0.00 -0.35 -0.04 -0.01 -0.08 23 8 0.00 -0.05 0.00 -0.05 0.00 0.26 -0.23 0.00 0.46 4 5 6 A A A Frequencies -- 196.1394 252.6121 340.6670 Red. masses -- 3.8661 2.0181 5.4349 Frc consts -- 0.0876 0.0759 0.3716 IR Inten -- 1.2721 1.3294 11.8139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.02 0.04 0.02 0.03 -0.07 0.00 -0.10 2 1 -0.22 0.01 0.05 0.09 0.02 0.09 -0.09 0.00 -0.13 3 6 -0.08 0.03 0.01 0.00 0.08 0.01 -0.04 0.00 -0.10 4 1 -0.17 0.04 0.02 0.00 0.10 0.02 -0.03 0.00 -0.10 5 6 0.08 0.03 -0.01 0.00 0.08 -0.01 -0.04 0.00 -0.10 6 1 0.17 0.04 -0.02 0.00 0.10 -0.02 -0.03 0.00 -0.10 7 6 0.09 0.01 -0.02 -0.04 0.02 -0.03 -0.07 0.00 -0.10 8 1 0.22 0.01 -0.05 -0.09 0.02 -0.09 -0.09 0.00 -0.13 9 6 -0.01 0.13 0.10 -0.09 -0.07 0.12 -0.19 0.00 0.10 10 1 -0.19 0.28 0.17 -0.37 0.10 0.21 -0.42 0.01 0.13 11 1 0.08 0.04 0.31 -0.03 -0.29 0.39 -0.07 -0.01 0.31 12 6 0.01 0.13 -0.10 0.09 -0.07 -0.12 -0.19 0.00 0.10 13 1 0.19 0.28 -0.17 0.37 0.10 -0.21 -0.42 -0.01 0.13 14 1 -0.08 0.04 -0.31 0.02 -0.29 -0.39 -0.07 0.01 0.31 15 6 -0.01 -0.13 -0.07 -0.01 0.03 0.00 -0.01 0.02 -0.03 16 1 -0.04 -0.22 -0.10 0.00 0.03 0.00 0.05 0.00 -0.04 17 6 0.01 -0.13 0.06 0.01 0.03 0.00 -0.01 -0.02 -0.03 18 1 0.04 -0.23 0.10 0.00 0.03 0.00 0.05 0.00 -0.04 19 6 -0.05 -0.05 -0.04 0.00 0.00 0.01 0.02 0.01 0.01 20 6 0.05 -0.05 0.04 0.00 0.00 -0.01 0.02 -0.01 0.01 21 8 -0.20 0.01 0.04 0.07 -0.03 0.01 0.26 -0.13 0.09 22 8 0.20 0.01 -0.04 -0.07 -0.03 -0.01 0.26 0.13 0.09 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 382.6879 404.2714 451.4350 Red. masses -- 3.8260 2.7586 5.0102 Frc consts -- 0.3301 0.2656 0.6016 IR Inten -- 0.0031 2.4089 12.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.04 -0.09 0.00 0.05 0.11 0.00 0.08 2 1 0.00 0.05 -0.03 -0.15 0.00 0.08 0.17 0.00 0.12 3 6 0.23 0.04 -0.04 0.13 0.00 0.03 -0.09 0.00 0.09 4 1 0.57 0.01 -0.08 0.44 0.00 0.02 -0.39 0.00 0.10 5 6 -0.23 0.04 0.04 0.13 0.00 0.03 -0.09 0.00 0.09 6 1 -0.57 0.01 0.08 0.44 0.00 0.02 -0.39 0.00 0.10 7 6 -0.09 0.05 0.04 -0.09 0.00 0.05 0.11 0.00 0.08 8 1 0.00 0.05 0.03 -0.15 0.00 0.08 0.17 0.00 0.12 9 6 -0.06 0.11 -0.01 0.01 0.00 -0.12 0.15 0.01 0.02 10 1 -0.05 0.11 -0.01 0.23 -0.02 -0.15 0.22 -0.01 0.01 11 1 -0.10 0.06 -0.04 -0.11 0.01 -0.33 0.11 0.01 -0.05 12 6 0.06 0.11 0.01 0.01 0.00 -0.12 0.15 -0.01 0.02 13 1 0.05 0.11 0.01 0.23 0.02 -0.15 0.22 0.01 0.01 14 1 0.10 0.06 0.04 -0.11 -0.01 -0.33 0.11 -0.01 -0.05 15 6 -0.06 -0.03 0.08 -0.08 0.02 0.06 -0.05 0.01 -0.15 16 1 -0.06 0.04 0.10 -0.09 -0.01 0.05 -0.22 0.03 -0.13 17 6 0.06 -0.03 -0.08 -0.08 -0.02 0.06 -0.05 -0.01 -0.15 18 1 0.06 0.04 -0.10 -0.09 0.01 0.05 -0.22 -0.03 -0.13 19 6 -0.05 -0.08 0.05 -0.06 0.01 0.02 -0.07 0.01 -0.17 20 6 0.05 -0.08 -0.05 -0.06 -0.01 0.02 -0.07 -0.01 -0.17 21 8 -0.08 -0.05 -0.07 0.08 -0.06 0.02 0.07 -0.11 0.08 22 8 0.08 -0.05 0.07 0.08 0.06 0.02 0.07 0.11 0.08 23 8 0.00 -0.06 0.00 -0.08 0.00 -0.05 -0.21 0.00 0.03 10 11 12 A A A Frequencies -- 505.6655 590.8069 618.1311 Red. masses -- 4.2057 3.6152 5.5551 Frc consts -- 0.6336 0.7435 1.2506 IR Inten -- 5.0501 9.3281 1.7286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.06 -0.11 -0.07 0.09 0.10 -0.05 0.10 2 1 0.13 0.05 0.00 -0.17 -0.06 0.11 -0.02 -0.04 0.02 3 6 -0.14 0.09 -0.05 0.08 -0.04 0.06 -0.09 -0.09 0.11 4 1 -0.44 0.04 -0.07 0.32 0.04 0.10 -0.38 0.00 0.18 5 6 0.14 0.09 0.05 -0.08 -0.04 -0.06 0.09 -0.09 -0.11 6 1 0.44 0.04 0.07 -0.32 0.04 -0.10 0.38 0.00 -0.18 7 6 -0.02 0.05 0.06 0.11 -0.07 -0.09 -0.10 -0.05 -0.10 8 1 -0.13 0.05 0.00 0.17 -0.06 -0.11 0.02 -0.05 -0.02 9 6 0.03 -0.07 0.01 0.05 0.00 0.02 -0.13 0.14 -0.07 10 1 0.14 -0.09 0.00 -0.13 0.05 0.06 -0.17 0.10 -0.09 11 1 -0.02 -0.07 -0.08 0.17 0.01 0.22 -0.15 0.13 -0.10 12 6 -0.03 -0.07 -0.01 -0.05 0.00 -0.02 0.13 0.14 0.07 13 1 -0.14 -0.09 0.00 0.13 0.05 -0.06 0.17 0.10 0.09 14 1 0.02 -0.07 0.08 -0.18 0.01 -0.22 0.15 0.13 0.10 15 6 0.01 0.06 0.12 0.13 -0.05 0.04 -0.07 -0.09 0.01 16 1 0.13 0.24 0.18 0.35 -0.01 0.04 0.11 -0.12 -0.01 17 6 -0.01 0.06 -0.12 -0.13 -0.05 -0.04 0.07 -0.09 -0.01 18 1 -0.13 0.24 -0.18 -0.35 -0.01 -0.04 -0.11 -0.12 0.01 19 6 -0.01 -0.09 0.18 0.09 0.02 0.17 -0.18 0.05 0.21 20 6 0.01 -0.09 -0.18 -0.09 0.02 -0.17 0.18 0.05 -0.21 21 8 -0.11 0.02 -0.11 0.01 0.12 -0.04 0.09 -0.03 -0.04 22 8 0.11 0.02 0.11 -0.01 0.12 0.04 -0.09 -0.03 0.04 23 8 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 13 14 15 A A A Frequencies -- 653.3118 665.1893 692.3271 Red. masses -- 7.0331 5.4299 12.2457 Frc consts -- 1.7686 1.4156 3.4582 IR Inten -- 8.8495 1.8891 2.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.21 -0.04 0.07 0.03 0.11 -0.03 0.09 0.00 2 1 0.11 -0.21 -0.03 0.18 0.02 -0.13 -0.11 0.08 0.00 3 6 0.01 -0.01 -0.16 -0.01 -0.16 0.15 -0.01 0.00 0.05 4 1 -0.23 0.11 -0.06 -0.11 -0.07 0.22 0.12 -0.05 0.00 5 6 0.01 0.00 -0.16 0.01 -0.16 -0.15 -0.01 0.00 0.05 6 1 -0.23 -0.11 -0.06 0.11 -0.07 -0.22 0.12 0.05 0.00 7 6 0.09 0.21 -0.04 -0.07 0.03 -0.11 -0.03 -0.09 0.00 8 1 0.11 0.21 -0.03 -0.18 0.02 0.13 -0.11 -0.08 0.00 9 6 0.17 0.02 0.07 -0.11 0.07 -0.07 -0.07 -0.01 -0.03 10 1 0.00 -0.02 0.07 -0.29 0.03 -0.06 -0.09 0.03 -0.01 11 1 0.18 -0.08 0.18 -0.08 0.01 0.03 -0.04 0.01 0.01 12 6 0.17 -0.02 0.07 0.11 0.07 0.07 -0.07 0.01 -0.03 13 1 0.00 0.02 0.07 0.29 0.03 0.06 -0.09 -0.03 -0.01 14 1 0.19 0.08 0.18 0.08 0.01 -0.03 -0.04 -0.01 0.01 15 6 -0.03 0.04 0.08 0.05 0.22 -0.07 0.11 0.06 0.05 16 1 0.17 -0.08 0.02 0.12 0.28 -0.05 -0.09 -0.12 -0.01 17 6 -0.03 -0.04 0.08 -0.05 0.22 0.07 0.10 -0.06 0.05 18 1 0.17 0.08 0.02 -0.12 0.28 0.05 -0.09 0.12 -0.01 19 6 -0.18 0.08 0.23 0.13 -0.09 -0.07 0.10 0.37 -0.13 20 6 -0.18 -0.08 0.23 -0.13 -0.09 0.07 0.10 -0.37 -0.13 21 8 0.04 0.03 -0.05 -0.11 0.01 -0.02 0.11 0.39 0.08 22 8 0.04 -0.03 -0.05 0.11 0.01 0.02 0.11 -0.39 0.08 23 8 -0.18 0.00 -0.20 0.00 -0.14 0.00 -0.34 0.00 -0.06 16 17 18 A A A Frequencies -- 733.3429 810.9374 817.9102 Red. masses -- 5.5324 4.9574 1.2889 Frc consts -- 1.7530 1.9208 0.5080 IR Inten -- 9.3923 4.5610 5.4263 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.27 -0.03 -0.11 0.06 0.03 -0.01 -0.02 0.00 2 1 0.09 0.26 -0.04 0.01 0.06 -0.10 -0.01 -0.02 -0.02 3 6 0.04 0.01 0.15 0.00 -0.05 0.05 0.04 0.00 -0.03 4 1 -0.28 -0.19 0.02 0.37 -0.02 0.05 -0.28 0.03 0.01 5 6 0.04 -0.01 0.15 0.00 -0.05 -0.05 0.04 0.00 -0.03 6 1 -0.28 0.19 0.02 -0.37 -0.02 -0.05 -0.28 -0.03 0.01 7 6 0.05 -0.27 -0.03 0.11 0.06 -0.03 -0.01 0.02 0.00 8 1 0.09 -0.26 -0.04 -0.01 0.06 0.10 -0.01 0.02 -0.02 9 6 -0.05 -0.02 -0.04 0.15 -0.06 0.04 -0.05 0.00 0.07 10 1 -0.02 0.06 -0.01 0.06 -0.04 0.06 0.33 -0.27 -0.08 11 1 0.02 0.06 0.01 0.27 0.01 0.19 -0.16 0.27 -0.33 12 6 -0.05 0.03 -0.04 -0.15 -0.06 -0.04 -0.05 0.00 0.07 13 1 -0.02 -0.06 -0.01 -0.06 -0.04 -0.06 0.33 0.27 -0.08 14 1 0.02 -0.06 0.01 -0.27 0.01 -0.19 -0.16 -0.27 -0.33 15 6 0.06 -0.03 -0.14 -0.03 0.16 -0.15 0.00 0.01 -0.03 16 1 0.25 0.18 -0.06 0.07 0.16 -0.16 0.03 0.02 -0.02 17 6 0.06 0.03 -0.14 0.03 0.16 0.15 0.00 -0.01 -0.02 18 1 0.25 -0.18 -0.06 -0.07 0.16 0.16 0.03 -0.02 -0.02 19 6 -0.12 0.01 0.22 -0.21 -0.02 0.09 0.01 0.01 0.01 20 6 -0.12 -0.01 0.22 0.21 -0.02 -0.09 0.01 -0.01 0.01 21 8 0.02 -0.01 -0.05 -0.02 -0.12 -0.05 0.01 0.02 0.00 22 8 0.02 0.01 -0.05 0.02 -0.12 0.05 0.01 -0.02 0.00 23 8 -0.03 0.00 -0.12 0.00 0.07 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.2476 962.9410 968.8926 Red. masses -- 1.5187 2.7950 1.7007 Frc consts -- 0.6653 1.5270 0.9407 IR Inten -- 48.6688 6.6894 0.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 0.09 -0.07 -0.02 -0.02 0.02 2 1 0.11 0.00 -0.02 0.22 0.08 -0.29 -0.01 -0.01 0.01 3 6 -0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 0.02 4 1 0.62 0.00 -0.04 0.05 -0.13 -0.11 -0.47 0.07 0.10 5 6 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 6 1 0.62 0.00 -0.04 0.05 0.13 -0.11 0.47 0.07 -0.10 7 6 0.01 0.00 0.00 0.06 -0.09 -0.07 0.02 -0.02 -0.02 8 1 0.11 0.00 -0.02 0.22 -0.08 -0.29 0.01 -0.01 -0.01 9 6 0.02 0.01 0.06 -0.01 -0.01 0.02 0.07 0.00 -0.05 10 1 0.15 -0.15 -0.02 0.05 -0.18 -0.06 -0.20 0.00 -0.02 11 1 -0.02 0.13 -0.10 0.09 0.25 -0.02 0.26 0.07 0.23 12 6 0.02 -0.01 0.06 -0.01 0.01 0.02 -0.07 0.00 0.05 13 1 0.15 0.15 -0.02 0.05 0.18 -0.05 0.20 0.00 0.02 14 1 -0.02 -0.13 -0.10 0.09 -0.25 -0.02 -0.26 0.07 -0.23 15 6 0.02 -0.01 -0.06 0.04 -0.09 0.18 -0.01 0.01 0.08 16 1 0.06 0.06 -0.03 0.01 -0.37 0.05 -0.10 0.18 0.14 17 6 0.02 0.01 -0.06 0.04 0.09 0.18 0.01 0.01 -0.08 18 1 0.06 -0.06 -0.03 0.01 0.37 0.05 0.10 0.18 -0.14 19 6 -0.01 0.00 0.03 -0.03 -0.02 -0.07 -0.02 0.00 -0.04 20 6 -0.01 0.00 0.03 -0.03 0.02 -0.07 0.02 0.00 0.04 21 8 0.01 0.01 -0.01 -0.03 -0.06 0.00 -0.01 -0.03 0.00 22 8 0.01 -0.01 -0.01 -0.03 0.06 0.00 0.01 -0.03 0.00 23 8 0.00 0.00 -0.01 -0.10 0.00 -0.02 0.00 0.04 0.00 22 23 24 A A A Frequencies -- 997.3353 1016.9120 1030.3068 Red. masses -- 1.9243 2.2185 2.7066 Frc consts -- 1.1277 1.3517 1.6928 IR Inten -- 1.7132 0.1348 0.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 -0.01 0.17 0.01 0.01 0.12 -0.01 2 1 0.06 -0.08 0.03 -0.04 0.15 -0.02 -0.04 0.12 -0.03 3 6 -0.12 0.02 0.05 -0.07 -0.05 0.01 0.04 -0.06 0.17 4 1 0.46 0.21 0.16 0.23 -0.25 -0.14 -0.07 0.15 0.33 5 6 0.12 0.02 -0.05 0.07 -0.05 -0.01 -0.04 -0.06 -0.18 6 1 -0.46 0.21 -0.16 -0.23 -0.25 0.14 0.07 0.15 -0.33 7 6 0.00 -0.09 -0.01 0.01 0.17 -0.01 -0.01 0.12 0.01 8 1 -0.06 -0.08 -0.03 0.04 0.15 0.02 0.04 0.12 0.03 9 6 0.01 0.02 -0.01 0.01 -0.03 -0.09 0.03 -0.04 0.12 10 1 -0.01 0.07 0.01 -0.38 -0.21 -0.11 0.42 0.03 0.11 11 1 0.08 0.11 0.05 0.14 -0.09 0.17 -0.16 -0.12 -0.15 12 6 -0.01 0.02 0.01 -0.01 -0.03 0.09 -0.03 -0.04 -0.12 13 1 0.01 0.07 -0.01 0.38 -0.21 0.11 -0.42 0.04 -0.11 14 1 -0.08 0.11 -0.05 -0.14 -0.09 -0.17 0.16 -0.12 0.15 15 6 -0.02 0.01 0.10 -0.01 -0.06 0.08 -0.01 -0.05 0.08 16 1 -0.13 0.28 0.20 -0.04 -0.17 0.03 -0.06 -0.08 0.06 17 6 0.02 0.01 -0.10 0.01 -0.06 -0.08 0.02 -0.05 -0.08 18 1 0.13 0.28 -0.20 0.04 -0.17 -0.03 0.06 -0.08 -0.06 19 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 20 6 0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 0.02 21 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1036.8680 1095.1678 1101.7780 Red. masses -- 1.7482 1.6843 1.8550 Frc consts -- 1.1074 1.1902 1.3267 IR Inten -- 0.4552 6.6466 9.5994 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.04 -0.01 -0.02 0.02 0.00 0.02 2 1 0.59 -0.03 0.19 0.29 -0.01 -0.13 -0.08 0.01 0.35 3 6 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 4 1 0.03 0.11 0.07 0.02 0.12 0.10 0.02 0.09 0.04 5 6 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.02 6 1 0.03 -0.11 0.07 -0.02 0.12 -0.10 0.02 -0.09 0.04 7 6 0.05 0.04 0.03 -0.04 -0.01 0.02 0.02 0.00 0.02 8 1 0.59 0.03 0.19 -0.29 -0.01 0.13 -0.08 -0.01 0.35 9 6 -0.09 0.11 -0.05 0.07 0.00 -0.02 -0.05 0.03 -0.01 10 1 -0.06 0.18 -0.02 -0.03 0.08 0.02 -0.04 0.02 -0.01 11 1 -0.08 0.10 -0.05 0.19 0.10 0.14 0.02 0.13 0.01 12 6 -0.09 -0.11 -0.05 -0.07 0.00 0.02 -0.05 -0.03 -0.01 13 1 -0.07 -0.18 -0.02 0.03 0.08 -0.02 -0.04 -0.02 -0.01 14 1 -0.08 -0.10 -0.05 -0.19 0.10 -0.14 0.02 -0.13 0.01 15 6 -0.02 -0.05 -0.01 -0.07 0.00 -0.04 0.10 0.09 0.04 16 1 -0.09 -0.07 -0.01 -0.43 -0.28 -0.10 0.41 0.35 0.13 17 6 -0.02 0.05 -0.01 0.07 0.00 0.04 0.10 -0.09 0.04 18 1 -0.09 0.07 -0.01 0.43 -0.28 0.10 0.41 -0.35 0.13 19 6 0.00 0.01 0.02 0.03 0.02 0.05 0.01 -0.03 -0.04 20 6 0.00 -0.01 0.02 -0.03 0.02 -0.05 0.01 0.03 -0.04 21 8 0.01 0.01 0.00 0.01 0.05 0.00 -0.03 -0.04 -0.01 22 8 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.03 0.04 -0.01 23 8 0.01 0.00 0.00 0.00 -0.12 0.00 -0.09 0.00 -0.03 28 29 30 A A A Frequencies -- 1117.5933 1121.4482 1126.5266 Red. masses -- 1.2567 1.7442 1.1948 Frc consts -- 0.9248 1.2925 0.8934 IR Inten -- 0.0282 0.9313 2.2012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.01 -0.11 -0.02 0.02 -0.03 -0.02 2 1 -0.51 -0.02 -0.17 -0.02 -0.11 -0.33 -0.05 -0.02 0.12 3 6 0.01 0.01 0.01 0.01 -0.02 0.13 0.01 0.00 0.04 4 1 -0.01 0.11 0.08 0.01 0.08 0.21 0.00 -0.12 -0.04 5 6 -0.01 0.01 -0.01 0.01 0.02 0.13 0.01 0.00 0.04 6 1 0.01 0.11 -0.08 0.01 -0.08 0.21 0.00 0.12 -0.04 7 6 0.06 -0.01 0.02 -0.01 0.11 -0.02 0.02 0.03 -0.02 8 1 0.51 -0.02 0.17 -0.02 0.11 -0.33 -0.05 0.02 0.12 9 6 -0.05 -0.02 -0.02 -0.03 0.00 -0.02 0.01 0.01 -0.04 10 1 -0.09 -0.17 -0.06 -0.13 -0.07 -0.05 -0.28 -0.36 -0.16 11 1 -0.09 -0.08 -0.05 -0.08 -0.05 -0.05 0.25 0.36 0.11 12 6 0.05 -0.02 0.02 -0.03 0.00 -0.02 0.01 -0.01 -0.04 13 1 0.09 -0.17 0.06 -0.13 0.07 -0.05 -0.28 0.36 -0.16 14 1 0.09 -0.08 0.05 -0.08 0.05 -0.05 0.25 -0.37 0.11 15 6 -0.03 0.02 -0.02 0.04 -0.01 -0.03 -0.04 0.03 -0.01 16 1 -0.33 0.12 0.04 0.42 -0.25 -0.16 -0.13 0.02 0.00 17 6 0.03 0.02 0.02 0.04 0.01 -0.03 -0.04 -0.03 -0.01 18 1 0.33 0.13 -0.05 0.41 0.25 -0.16 -0.13 -0.02 0.00 19 6 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 20 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 21 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 22 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 23 8 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.03 0.00 0.01 31 32 33 A A A Frequencies -- 1152.2018 1156.7135 1161.9816 Red. masses -- 1.0643 1.2272 1.1224 Frc consts -- 0.8325 0.9674 0.8929 IR Inten -- 0.5019 2.8026 1.2821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.01 0.03 -0.02 -0.03 -0.01 2 1 0.03 0.00 -0.34 -0.02 0.02 0.43 0.21 -0.04 -0.25 3 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.03 4 1 0.01 0.38 0.27 -0.01 -0.15 -0.09 -0.04 -0.37 -0.22 5 6 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 0.02 0.03 6 1 0.01 -0.38 0.26 0.01 -0.16 0.10 -0.04 0.37 -0.22 7 6 0.02 -0.01 0.02 0.00 0.01 -0.03 -0.02 0.03 -0.01 8 1 0.03 0.00 -0.34 0.02 0.02 -0.44 0.21 0.04 -0.25 9 6 -0.01 -0.03 -0.02 -0.02 0.00 0.08 0.01 0.02 0.01 10 1 -0.06 -0.07 -0.03 0.03 -0.28 -0.05 0.00 0.01 0.00 11 1 0.07 0.07 0.04 0.08 0.37 -0.02 -0.06 -0.08 -0.03 12 6 -0.01 0.03 -0.02 0.02 0.00 -0.08 0.01 -0.02 0.01 13 1 -0.06 0.07 -0.03 -0.03 -0.28 0.05 0.00 -0.01 0.00 14 1 0.07 -0.08 0.04 -0.08 0.37 0.02 -0.06 0.08 -0.03 15 6 0.00 -0.02 0.01 -0.03 0.01 0.00 -0.03 0.00 0.01 16 1 -0.17 0.31 0.15 -0.18 0.08 0.04 0.06 0.40 0.16 17 6 0.00 0.02 0.01 0.03 0.01 0.00 -0.03 0.00 0.01 18 1 -0.17 -0.32 0.15 0.18 0.08 -0.04 0.06 -0.40 0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1179.1863 1211.9579 1237.7838 Red. masses -- 1.1203 1.3344 1.6513 Frc consts -- 0.9178 1.1548 1.4906 IR Inten -- 1.4305 0.4743 0.1522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.06 -0.03 0.01 0.06 -0.04 0.01 2 1 -0.07 0.02 0.40 -0.30 -0.04 -0.26 0.06 -0.03 0.02 3 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 4 1 0.00 -0.15 -0.09 0.04 -0.13 -0.07 0.03 -0.12 -0.07 5 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 6 1 0.00 -0.15 0.09 0.04 0.13 -0.07 0.03 0.12 -0.07 7 6 0.01 0.00 -0.02 0.06 0.03 0.01 0.06 0.04 0.01 8 1 0.07 0.02 -0.40 -0.30 0.04 -0.26 0.06 0.03 0.02 9 6 0.03 0.00 -0.05 -0.05 0.05 -0.01 -0.05 -0.06 -0.01 10 1 0.09 0.35 0.08 0.19 0.37 0.09 -0.17 -0.20 -0.06 11 1 -0.09 -0.31 -0.03 0.08 0.26 0.03 -0.25 -0.30 -0.17 12 6 -0.03 0.00 0.05 -0.05 -0.05 -0.01 -0.05 0.06 -0.01 13 1 -0.09 0.35 -0.08 0.19 -0.37 0.09 -0.17 0.20 -0.06 14 1 0.09 -0.31 0.03 0.08 -0.26 0.03 -0.25 0.30 -0.17 15 6 -0.01 0.01 -0.01 0.02 0.06 0.00 0.10 0.07 0.00 16 1 -0.21 0.11 0.04 -0.20 -0.05 -0.03 -0.44 -0.05 0.00 17 6 0.01 0.01 0.01 0.02 -0.06 0.00 0.10 -0.07 0.00 18 1 0.21 0.11 -0.04 -0.20 0.05 -0.03 -0.44 0.05 0.00 19 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.03 20 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.03 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 22 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1253.8414 1284.5785 1296.8500 Red. masses -- 2.1310 1.4951 3.3702 Frc consts -- 1.9739 1.4536 3.3396 IR Inten -- 93.5256 26.2053 233.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.01 -0.04 0.02 0.01 -0.15 0.00 -0.05 2 1 -0.43 0.00 -0.02 0.32 0.01 -0.22 0.28 0.01 0.25 3 6 -0.02 0.00 -0.01 0.01 0.02 0.03 0.02 -0.04 -0.04 4 1 0.02 -0.01 -0.02 -0.02 -0.17 -0.11 -0.02 0.29 0.21 5 6 0.02 0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.04 0.04 6 1 -0.02 -0.02 0.02 0.02 -0.17 0.11 0.02 0.30 -0.21 7 6 -0.12 0.01 -0.01 0.04 0.02 -0.01 0.15 0.00 0.05 8 1 0.43 0.00 0.02 -0.32 0.01 0.22 -0.28 0.01 -0.25 9 6 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.02 -0.02 10 1 0.06 0.04 0.03 0.00 -0.03 -0.01 -0.10 -0.10 -0.06 11 1 0.14 0.04 0.11 -0.04 -0.02 -0.03 -0.15 -0.12 -0.08 12 6 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.06 0.02 0.02 13 1 -0.06 0.04 -0.02 0.00 -0.03 0.01 0.10 -0.10 0.06 14 1 -0.14 0.04 -0.11 0.04 -0.02 0.03 0.15 -0.12 0.08 15 6 -0.09 -0.02 -0.02 0.00 -0.10 -0.07 0.01 0.03 0.06 16 1 0.44 0.19 0.02 -0.05 0.50 0.18 0.19 -0.15 -0.04 17 6 0.09 -0.02 0.02 0.00 -0.10 0.06 -0.01 0.03 -0.06 18 1 -0.44 0.19 -0.02 0.05 0.50 -0.18 -0.19 -0.15 0.04 19 6 -0.03 0.06 -0.04 -0.02 0.03 0.00 -0.13 0.12 -0.06 20 6 0.03 0.06 0.04 0.02 0.03 0.00 0.13 0.12 0.06 21 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 22 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 23 8 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 40 41 42 A A A Frequencies -- 1301.4455 1314.8230 1323.7247 Red. masses -- 5.2628 1.8420 3.8196 Frc consts -- 5.2519 1.8761 3.9434 IR Inten -- 8.0702 28.7104 0.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.05 -0.04 -0.04 0.10 0.02 0.07 -0.11 2 1 -0.18 -0.02 0.13 -0.05 -0.05 -0.32 0.46 0.06 -0.14 3 6 -0.03 0.00 -0.02 0.01 0.06 0.05 0.00 0.01 0.03 4 1 0.13 -0.11 -0.11 -0.02 -0.40 -0.29 0.03 0.19 0.16 5 6 -0.03 0.00 -0.02 -0.01 0.06 -0.05 0.00 -0.01 0.03 6 1 0.13 0.11 -0.11 0.02 -0.40 0.29 0.03 -0.19 0.15 7 6 0.26 0.04 0.05 0.04 -0.04 -0.10 0.02 -0.07 -0.11 8 1 -0.18 0.02 0.13 0.05 -0.05 0.32 0.46 -0.06 -0.14 9 6 -0.13 -0.23 -0.06 -0.03 -0.02 0.02 0.01 -0.02 0.02 10 1 0.08 0.00 0.01 0.15 0.14 0.06 0.17 0.04 0.03 11 1 -0.03 -0.10 -0.01 -0.01 0.08 -0.03 -0.03 -0.11 0.00 12 6 -0.13 0.23 -0.06 0.03 -0.02 -0.02 0.01 0.02 0.02 13 1 0.08 0.00 0.01 -0.15 0.14 -0.06 0.17 -0.04 0.03 14 1 -0.03 0.10 -0.01 0.01 0.08 0.03 -0.03 0.11 0.00 15 6 -0.19 -0.06 0.02 0.00 0.05 0.09 -0.12 0.29 0.06 16 1 0.43 0.10 0.03 -0.09 -0.23 -0.03 0.10 -0.12 -0.11 17 6 -0.19 0.06 0.02 0.00 0.05 -0.09 -0.12 -0.29 0.06 18 1 0.43 -0.10 0.03 0.09 -0.23 0.03 0.10 0.12 -0.11 19 6 0.02 0.01 -0.01 -0.04 0.04 -0.02 -0.03 0.01 -0.03 20 6 0.02 -0.01 -0.01 0.04 0.04 0.02 -0.03 -0.01 -0.03 21 8 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 22 8 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 23 8 0.02 0.00 0.01 0.00 -0.06 0.00 0.08 0.00 0.04 43 44 45 A A A Frequencies -- 1357.7479 1373.1944 1380.0494 Red. masses -- 2.2220 4.3741 2.0258 Frc consts -- 2.4135 4.8596 2.2731 IR Inten -- 1.6319 59.2101 8.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.11 0.16 -0.01 -0.01 0.01 0.03 -0.11 2 1 -0.38 0.02 0.09 -0.15 -0.02 -0.02 -0.09 0.03 0.07 3 6 -0.01 0.01 0.04 -0.01 0.01 0.02 0.00 0.01 0.05 4 1 0.04 0.12 0.11 0.01 -0.04 -0.03 0.00 -0.02 0.02 5 6 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 0.01 -0.05 6 1 0.04 -0.12 0.11 -0.01 -0.04 0.03 0.00 -0.02 -0.02 7 6 0.10 -0.03 -0.11 -0.16 -0.01 0.01 -0.01 0.03 0.11 8 1 -0.38 -0.02 0.09 0.15 -0.02 0.02 0.09 0.03 -0.07 9 6 0.03 0.15 0.04 0.10 0.05 0.06 -0.09 -0.10 -0.06 10 1 -0.18 -0.07 -0.03 -0.23 -0.22 -0.04 0.00 0.40 0.13 11 1 -0.30 -0.22 -0.26 -0.12 -0.15 -0.12 0.20 0.47 0.01 12 6 0.03 -0.15 0.04 -0.10 0.05 -0.06 0.09 -0.10 0.06 13 1 -0.18 0.07 -0.03 0.23 -0.22 0.04 0.00 0.40 -0.13 14 1 -0.30 0.22 -0.26 0.12 -0.15 0.12 -0.20 0.47 -0.01 15 6 -0.06 -0.04 0.03 0.30 -0.01 -0.01 0.08 -0.02 -0.03 16 1 -0.05 0.13 0.08 -0.40 0.01 0.05 -0.01 0.02 0.00 17 6 -0.06 0.04 0.03 -0.30 -0.01 0.01 -0.08 -0.02 0.03 18 1 -0.05 -0.13 0.08 0.40 0.01 -0.05 0.01 0.02 0.00 19 6 0.00 0.01 0.00 -0.11 0.07 -0.02 -0.03 0.02 0.00 20 6 0.00 -0.01 0.00 0.11 0.07 0.02 0.03 0.02 0.00 21 8 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1402.9076 1405.9177 1416.5899 Red. masses -- 1.2811 2.4216 1.3363 Frc consts -- 1.4856 2.8202 1.5799 IR Inten -- 0.9568 28.4331 21.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.03 0.06 0.18 0.01 0.02 0.04 2 1 0.00 0.02 -0.06 -0.06 0.04 -0.32 -0.06 0.01 -0.09 3 6 0.00 -0.02 -0.04 -0.01 0.01 -0.09 0.00 0.00 -0.02 4 1 0.00 0.08 0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 5 6 0.00 -0.02 0.04 -0.01 -0.01 -0.09 0.00 0.00 -0.02 6 1 0.00 0.08 -0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 7 6 0.01 0.02 -0.05 0.03 -0.06 0.17 0.01 -0.02 0.04 8 1 0.00 0.02 0.06 -0.06 -0.04 -0.32 -0.06 -0.01 -0.09 9 6 0.06 -0.04 0.04 0.03 0.07 -0.01 -0.04 0.08 -0.03 10 1 -0.40 0.22 0.13 -0.40 -0.13 -0.05 0.31 -0.32 -0.17 11 1 -0.16 0.19 -0.43 -0.12 -0.01 -0.18 0.07 -0.31 0.37 12 6 -0.06 -0.04 -0.04 0.03 -0.07 -0.01 -0.04 -0.08 -0.03 13 1 0.40 0.22 -0.13 -0.40 0.14 -0.05 0.32 0.33 -0.17 14 1 0.16 0.19 0.43 -0.12 0.01 -0.17 0.07 0.31 0.37 15 6 -0.03 0.00 0.01 0.00 0.05 0.00 -0.02 0.01 -0.01 16 1 -0.01 0.02 0.01 0.26 -0.09 -0.07 0.01 -0.05 -0.03 17 6 0.03 0.00 -0.01 0.00 -0.05 0.00 -0.02 -0.01 -0.01 18 1 0.01 0.02 -0.01 0.26 0.09 -0.07 0.01 0.05 -0.03 19 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.04 -0.03 0.02 20 6 -0.01 0.00 0.00 -0.08 -0.05 -0.03 0.04 0.03 0.02 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.07 0.00 0.03 -0.03 0.00 -0.01 49 50 51 A A A Frequencies -- 1419.6356 1428.5791 1814.3593 Red. masses -- 4.6219 2.5577 8.3958 Frc consts -- 5.4882 3.0754 16.2839 IR Inten -- 120.3137 11.3916 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.06 0.02 0.07 0.15 0.00 -0.05 -0.01 2 1 0.06 0.03 -0.15 -0.02 0.05 -0.17 -0.01 -0.01 -0.22 3 6 0.00 0.01 -0.04 -0.01 -0.08 -0.16 0.00 0.57 0.06 4 1 0.00 0.01 -0.04 0.01 0.30 0.13 -0.02 0.13 -0.31 5 6 0.00 -0.01 -0.04 0.01 -0.08 0.16 0.00 -0.57 0.06 6 1 0.00 -0.01 -0.04 -0.01 0.30 -0.13 -0.02 -0.13 -0.31 7 6 -0.01 -0.05 0.06 -0.02 0.07 -0.15 0.00 0.05 -0.01 8 1 0.06 -0.03 -0.15 0.02 0.05 0.17 -0.01 0.01 -0.22 9 6 0.06 0.00 0.02 -0.06 -0.03 -0.01 -0.01 -0.01 0.00 10 1 -0.36 0.11 0.07 0.39 0.14 0.02 0.02 0.01 0.00 11 1 -0.08 0.17 -0.28 0.13 0.06 0.19 0.00 0.01 0.01 12 6 0.06 0.00 0.02 0.06 -0.03 0.01 -0.01 0.01 0.00 13 1 -0.36 -0.11 0.07 -0.39 0.14 -0.02 0.02 -0.01 0.00 14 1 -0.08 -0.17 -0.28 -0.13 0.07 -0.19 0.00 -0.01 0.01 15 6 -0.11 0.05 -0.03 0.05 -0.02 0.01 0.01 -0.01 0.00 16 1 0.00 -0.21 -0.11 -0.22 0.10 0.07 -0.02 0.01 0.01 17 6 -0.11 -0.05 -0.03 -0.05 -0.02 -0.01 0.01 0.01 0.00 18 1 0.00 0.20 -0.11 0.22 0.10 -0.07 -0.02 -0.01 0.01 19 6 0.26 -0.16 0.10 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.26 0.16 0.10 0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.21 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.3536 2173.4039 3027.4439 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1621 36.2999 5.8874 IR Inten -- 546.0486 105.1698 0.2548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 0.47 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.39 0.17 0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 -0.47 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.18 -0.23 15 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 16 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 17 6 0.04 -0.04 0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 18 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 0.01 19 6 0.31 0.48 0.13 0.27 0.53 0.11 0.00 0.00 0.00 20 6 -0.31 0.48 -0.13 0.27 -0.53 0.11 0.00 0.00 0.00 21 8 -0.18 -0.34 -0.07 -0.16 -0.32 -0.07 0.00 0.00 0.00 22 8 0.18 -0.34 0.07 -0.16 0.32 -0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.1071 3053.8150 3061.7003 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0160 5.8919 5.9246 IR Inten -- 5.5710 8.8428 49.5444 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 9 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.19 0.47 0.00 0.00 0.01 0.00 -0.01 0.02 11 1 -0.39 0.18 0.23 0.00 0.00 0.00 -0.01 0.01 0.01 12 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.19 0.47 0.00 0.00 -0.01 0.00 0.01 0.02 14 1 -0.39 -0.18 0.22 0.00 0.00 0.00 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 16 1 0.00 0.01 -0.03 0.05 -0.26 0.66 0.05 -0.25 0.65 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 18 1 0.00 -0.01 -0.03 -0.05 -0.25 -0.65 0.05 0.26 0.66 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.3234 3086.5194 3106.0117 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0221 6.0318 5.9530 IR Inten -- 35.4147 0.1762 5.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 2 1 0.00 0.70 -0.02 0.00 0.70 -0.02 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 7 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 8 1 0.00 0.71 0.03 0.00 -0.70 -0.03 0.00 -0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 10 1 0.00 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.16 0.45 11 1 0.01 0.00 -0.01 -0.03 0.02 0.02 0.40 -0.17 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 13 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.01 0.16 0.46 14 1 -0.01 0.00 0.01 -0.03 -0.02 0.02 0.40 0.17 -0.27 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3108.7752 3220.2919 3232.5015 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9845 6.5859 6.7184 IR Inten -- 2.1055 48.9627 40.2314 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 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 4 1 0.00 0.00 0.00 -0.03 0.42 -0.57 0.03 -0.42 0.57 5 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 6 1 0.00 0.00 0.00 0.03 0.42 0.57 0.03 0.42 0.57 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 9 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.40 0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 0.17 -0.26 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.418602048.978922739.36013 X 0.99996 -0.00002 0.00867 Y 0.00002 1.00000 0.00000 Z -0.00867 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06274 0.04227 0.03162 Rotational constants (GHZ): 1.30739 0.88080 0.65882 Zero-point vibrational energy 503134.7 (Joules/Mol) 120.25209 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.90 213.20 240.85 282.20 363.45 (Kelvin) 490.14 550.60 581.66 649.51 727.54 850.04 889.35 939.97 957.06 996.10 1055.12 1166.76 1176.79 1240.58 1385.46 1394.02 1434.94 1463.11 1482.38 1491.82 1575.70 1585.21 1607.97 1613.51 1620.82 1657.76 1664.25 1671.83 1696.58 1743.73 1780.89 1804.00 1848.22 1865.88 1872.49 1891.73 1904.54 1953.49 1975.72 1985.58 2018.47 2022.80 2038.15 2042.54 2055.40 2610.46 3016.18 3127.04 4355.81 4388.42 4393.75 4405.10 4439.09 4440.81 4468.85 4472.83 4633.28 4650.84 Zero-point correction= 0.191634 (Hartree/Particle) Thermal correction to Energy= 0.200632 Thermal correction to Enthalpy= 0.201576 Thermal correction to Gibbs Free Energy= 0.157008 Sum of electronic and zero-point Energies= 0.031463 Sum of electronic and thermal Energies= 0.040461 Sum of electronic and thermal Enthalpies= 0.041406 Sum of electronic and thermal Free Energies= -0.003163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.899 36.461 93.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.121 30.500 21.936 Vibration 1 0.598 1.967 4.092 Vibration 2 0.618 1.905 2.695 Vibration 3 0.624 1.883 2.464 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.791 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.604487D-72 -72.218613 -166.289502 Total V=0 0.844647D+16 15.926675 36.672525 Vib (Bot) 0.649570D-86 -86.187374 -198.453763 Vib (Bot) 1 0.285524D+01 0.455642 1.049155 Vib (Bot) 2 0.136911D+01 0.136438 0.314159 Vib (Bot) 3 0.120486D+01 0.080938 0.186366 Vib (Bot) 4 0.101809D+01 0.007785 0.017926 Vib (Bot) 5 0.771654D+00 -0.112577 -0.259219 Vib (Bot) 6 0.544833D+00 -0.263736 -0.607275 Vib (Bot) 7 0.471573D+00 -0.326452 -0.751682 Vib (Bot) 8 0.439500D+00 -0.357041 -0.822117 Vib (Bot) 9 0.379429D+00 -0.420870 -0.969088 Vib (Bot) 10 0.323386D+00 -0.490279 -1.128910 Vib (Bot) 11 0.255125D+00 -0.593246 -1.366000 Vib (Bot) 12 0.237052D+00 -0.625157 -1.439477 Vib (V=0) 0.907641D+02 1.957914 4.508264 Vib (V=0) 1 0.339869D+01 0.531311 1.223389 Vib (V=0) 2 0.195755D+01 0.291713 0.671695 Vib (V=0) 3 0.180449D+01 0.256355 0.590278 Vib (V=0) 4 0.163424D+01 0.213316 0.491178 Vib (V=0) 5 0.141948D+01 0.152130 0.350293 Vib (V=0) 6 0.123949D+01 0.093243 0.214699 Vib (V=0) 7 0.118730D+01 0.074560 0.171681 Vib (V=0) 8 0.116570D+01 0.066588 0.153324 Vib (V=0) 9 0.112767D+01 0.052181 0.120151 Vib (V=0) 10 0.109546D+01 0.039598 0.091179 Vib (V=0) 11 0.106133D+01 0.025850 0.059521 Vib (V=0) 12 0.105335D+01 0.022572 0.051973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996426D+06 5.998445 13.811930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007802 -0.000014931 -0.000041634 2 1 -0.000005492 0.000003359 0.000002240 3 6 0.000009990 0.000001047 0.000038213 4 1 -0.000002600 0.000002053 -0.000001153 5 6 0.000004462 0.000010282 0.000003752 6 1 -0.000000272 0.000000476 -0.000002096 7 6 0.000002152 0.000002251 -0.000020208 8 1 -0.000006962 -0.000005510 0.000004496 9 6 -0.000018609 0.000032226 -0.000032628 10 1 0.000016712 0.000011964 0.000020731 11 1 0.000001354 -0.000000339 0.000001197 12 6 0.000002410 -0.000047772 0.000011880 13 1 -0.000002337 -0.000001723 0.000003550 14 1 -0.000006186 0.000007740 0.000000670 15 6 0.000015806 -0.000013335 0.000017646 16 1 -0.000005190 0.000005029 -0.000000239 17 6 0.000042283 0.000029724 -0.000009439 18 1 0.000016475 -0.000025845 -0.000001373 19 6 0.000015920 -0.000055749 -0.000003075 20 6 -0.000009809 0.000038242 -0.000016229 21 8 -0.000016681 0.000023104 0.000006311 22 8 -0.000008279 -0.000019283 0.000004337 23 8 -0.000037345 0.000016989 0.000013051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055749 RMS 0.000018259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040037 RMS 0.000008500 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 --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02955 Eigenvalues --- 0.03192 0.03655 0.03755 0.03902 0.04131 Eigenvalues --- 0.04174 0.04208 0.04526 0.04551 0.04677 Eigenvalues --- 0.04983 0.05323 0.06819 0.07189 0.07341 Eigenvalues --- 0.08080 0.08259 0.08353 0.09005 0.10304 Eigenvalues --- 0.10559 0.10992 0.11317 0.14123 0.17308 Eigenvalues --- 0.17357 0.19595 0.21746 0.27671 0.29974 Eigenvalues --- 0.29992 0.31605 0.32031 0.32116 0.32393 Eigenvalues --- 0.32471 0.33245 0.33618 0.34941 0.35688 Eigenvalues --- 0.36064 0.36487 0.37445 0.37821 0.39328 Eigenvalues --- 0.40687 0.42215 0.42236 0.52380 0.57463 Eigenvalues --- 0.70233 1.18752 1.19683 Angle between quadratic step and forces= 69.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040848 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11296 R2 2.83952 0.00003 0.00000 0.00009 0.00009 2.83960 R3 2.90431 0.00000 0.00000 0.00000 0.00000 2.90432 R4 2.90218 0.00000 0.00000 0.00000 0.00000 2.90219 R5 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R6 2.53965 0.00000 0.00000 0.00000 0.00000 2.53965 R7 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R8 2.83957 0.00000 0.00000 0.00003 0.00003 2.83960 R9 2.11297 -0.00001 0.00000 -0.00001 -0.00001 2.11296 R10 2.90437 0.00000 0.00000 -0.00005 -0.00005 2.90432 R11 2.90224 -0.00001 0.00000 -0.00006 -0.00006 2.90219 R12 2.11514 0.00000 0.00000 -0.00005 -0.00005 2.11509 R13 2.11508 0.00000 0.00000 0.00004 0.00004 2.11512 R14 2.88429 0.00004 0.00000 0.00012 0.00012 2.88441 R15 2.11512 0.00000 0.00000 -0.00003 -0.00003 2.11509 R16 2.11514 -0.00001 0.00000 -0.00002 -0.00002 2.11512 R17 2.11897 0.00000 0.00000 -0.00001 -0.00001 2.11896 R18 2.92660 -0.00001 0.00000 -0.00009 -0.00009 2.92651 R19 2.85564 0.00001 0.00000 0.00005 0.00005 2.85570 R20 2.11893 0.00002 0.00000 0.00003 0.00003 2.11896 R21 2.85559 0.00004 0.00000 0.00010 0.00010 2.85570 R22 2.30504 0.00003 0.00000 0.00003 0.00003 2.30507 R23 2.64197 -0.00001 0.00000 -0.00001 -0.00001 2.64196 R24 2.30505 0.00002 0.00000 0.00002 0.00002 2.30507 R25 2.64198 0.00001 0.00000 -0.00001 -0.00001 2.64196 A1 1.95947 0.00000 0.00000 -0.00006 -0.00006 1.95941 A2 1.94347 0.00000 0.00000 0.00009 0.00009 1.94356 A3 1.92633 0.00000 0.00000 -0.00002 -0.00002 1.92631 A4 1.87451 -0.00001 0.00000 -0.00016 -0.00016 1.87435 A5 1.89628 0.00000 0.00000 0.00018 0.00018 1.89646 A6 1.86005 0.00000 0.00000 -0.00002 -0.00002 1.86003 A7 2.08898 0.00000 0.00000 0.00000 0.00000 2.08897 A8 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A9 2.19974 0.00000 0.00000 0.00001 0.00001 2.19975 A10 2.19973 0.00000 0.00000 0.00002 0.00002 2.19975 A11 1.99446 0.00000 0.00000 -0.00001 -0.00001 1.99444 A12 2.08898 0.00000 0.00000 -0.00001 -0.00001 2.08897 A13 1.95950 -0.00001 0.00000 -0.00008 -0.00008 1.95941 A14 1.87441 0.00000 0.00000 -0.00005 -0.00005 1.87435 A15 1.89652 0.00000 0.00000 -0.00006 -0.00006 1.89646 A16 1.94349 0.00000 0.00000 0.00006 0.00006 1.94356 A17 1.92631 0.00000 0.00000 0.00000 0.00000 1.92630 A18 1.85989 0.00000 0.00000 0.00014 0.00014 1.86003 A19 1.91078 0.00001 0.00000 0.00018 0.00018 1.91096 A20 1.90120 0.00000 0.00000 -0.00009 -0.00009 1.90111 A21 1.92044 -0.00001 0.00000 0.00002 0.00002 1.92045 A22 1.87890 -0.00001 0.00000 -0.00017 -0.00017 1.87873 A23 1.92698 0.00001 0.00000 0.00021 0.00021 1.92718 A24 1.92489 0.00000 0.00000 -0.00015 -0.00015 1.92474 A25 1.92051 0.00000 0.00000 -0.00006 -0.00006 1.92045 A26 1.91091 0.00000 0.00000 0.00005 0.00005 1.91096 A27 1.90113 0.00000 0.00000 -0.00002 -0.00002 1.90111 A28 1.92714 0.00000 0.00000 0.00004 0.00004 1.92718 A29 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 16:21:15 2015.