Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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 16-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\ part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=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=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=700000,71=1,75=-5,135=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; ---------------- OPT_ENDO_AM1SEMI ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33116 -0.04644 -0.01743 C 0.19508 -0.04644 -0.01743 C -0.67543 2.36169 -0.01743 C -1.84889 1.3858 -0.01664 H -1.70445 -0.59314 -0.92063 H -2.4866 1.56802 -0.91893 C 0.69357 0.68547 -1.26049 H 1.81329 0.6785 -1.27388 C 0.17521 2.11748 -1.26087 H 1.03097 2.83959 -1.27554 H -1.05652 3.41595 -0.01739 H 0.57615 -1.10069 -0.01742 C 0.1765 2.11795 1.22522 H 1.0329 2.83936 1.23808 H -0.43746 2.30871 2.14209 C 0.69369 0.68551 1.22555 H 1.8134 0.67755 1.23946 H 0.34237 0.14667 2.14219 C 0.21156 -0.0564 -2.521 C -0.67097 2.37784 -2.52095 O 0.23941 -1.46638 -2.28417 O 1.13832 0.284 -3.70289 O -1.21055 3.70107 -2.46774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.54 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.43 estimate D2E/DX2 ! ! R23 R(19,22) 1.54 estimate D2E/DX2 ! ! R24 R(20,22) 3.0091 estimate D2E/DX2 ! ! R25 R(20,23) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 109.4712 estimate D2E/DX2 ! ! A44 A(7,19,22) 109.4712 estimate D2E/DX2 ! ! A45 A(21,19,22) 109.4713 estimate D2E/DX2 ! ! A46 A(9,20,22) 82.725 estimate D2E/DX2 ! ! A47 A(9,20,23) 109.4712 estimate D2E/DX2 ! ! A48 A(22,20,23) 152.2974 estimate D2E/DX2 ! ! A49 A(19,22,20) 59.371 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -36.7184 estimate D2E/DX2 ! ! D63 D(2,7,19,22) -156.7184 estimate D2E/DX2 ! ! D64 D(8,7,19,21) 82.0948 estimate D2E/DX2 ! ! D65 D(8,7,19,22) -37.9052 estimate D2E/DX2 ! ! D66 D(9,7,19,21) -157.707 estimate D2E/DX2 ! ! D67 D(9,7,19,22) 82.293 estimate D2E/DX2 ! ! D68 D(3,9,20,22) -149.8477 estimate D2E/DX2 ! ! D69 D(3,9,20,23) 55.7876 estimate D2E/DX2 ! ! D70 D(7,9,20,22) -28.8628 estimate D2E/DX2 ! ! D71 D(7,9,20,23) 176.7724 estimate D2E/DX2 ! ! D72 D(10,9,20,22) 91.3374 estimate D2E/DX2 ! ! D73 D(10,9,20,23) -63.0273 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D83 D(7,19,22,20) -68.3969 estimate D2E/DX2 ! ! D84 D(21,19,22,20) 171.6031 estimate D2E/DX2 ! ! D85 D(9,20,22,19) 62.1171 estimate D2E/DX2 ! ! D86 D(23,20,22,19) -179.216 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.331155 -0.046440 -0.017426 2 6 0 0.195078 -0.046440 -0.017426 3 6 0 -0.675428 2.361691 -0.017426 4 6 0 -1.848893 1.385802 -0.016645 5 1 0 -1.704447 -0.593137 -0.920629 6 1 0 -2.486600 1.568024 -0.918929 7 6 0 0.693575 0.685465 -1.260490 8 1 0 1.813295 0.678495 -1.273876 9 6 0 0.175211 2.117478 -1.260872 10 1 0 1.030969 2.839591 -1.275540 11 1 0 -1.056516 3.415946 -0.017394 12 1 0 0.576154 -1.100691 -0.017424 13 6 0 0.176503 2.117947 1.225222 14 1 0 1.032896 2.839360 1.238078 15 1 0 -0.437459 2.308707 2.142092 16 6 0 0.693694 0.685505 1.225549 17 1 0 1.813404 0.677554 1.239464 18 1 0 0.342371 0.146667 2.142186 19 6 0 0.211562 -0.056404 -2.521003 20 6 0 -0.670968 2.377843 -2.520948 21 8 0 0.239408 -1.466381 -2.284171 22 8 0 1.138319 0.284003 -3.702885 23 8 0 -1.210555 3.701065 -2.467744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 C 2.915105 2.495815 1.526232 2.486051 3.316069 10 H 3.935944 3.257413 2.173253 3.462936 4.403644 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 C 2.940744 2.503652 3.591913 3.549260 2.553502 20 C 3.546917 3.590934 2.503578 2.939930 3.529281 21 O 3.101779 2.675132 4.541937 4.199717 2.529896 22 O 4.448607 3.818574 4.603160 4.870911 4.073284 23 O 4.479106 4.692936 2.843297 3.431589 4.591042 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 C 2.739354 1.522945 2.180404 0.000000 10 H 3.757306 2.180440 2.298341 1.119814 0.000000 11 H 2.504540 3.473274 4.160313 2.179314 2.504538 12 H 4.161155 2.179301 2.504934 3.473259 4.161194 13 C 3.462935 2.915156 3.316112 2.486094 2.739469 14 H 4.319239 3.316209 3.404155 2.738884 2.513619 15 H 3.757318 3.935952 4.403671 3.462961 3.757436 16 C 3.935975 2.486039 2.738737 2.915761 3.318025 17 H 4.893019 2.739316 2.513340 3.317942 3.407617 18 H 4.403834 3.462925 3.757118 3.936095 4.405322 19 C 3.533482 1.540000 2.158923 2.512970 3.257207 20 C 2.553193 2.512941 3.257995 1.540000 2.158898 21 O 4.301467 2.425826 2.845753 3.727641 4.492806 22 O 4.747543 2.514809 2.551725 3.201974 3.526268 23 O 2.928649 3.765237 4.439022 2.425826 2.681028 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 C 4.464672 2.737037 4.331655 4.815676 5.268723 20 C 2.737533 4.463535 3.849616 4.152882 4.669395 21 O 5.536679 2.320618 5.016693 5.619187 5.856726 22 O 5.311235 3.976937 5.345530 5.563640 6.383280 23 O 2.471687 5.679195 4.250669 4.416868 4.877184 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.849615 4.152795 4.669442 0.000000 20 C 4.331576 4.817031 5.267810 2.589289 0.000000 21 O 4.141874 4.414739 4.712235 1.430000 3.957639 22 O 4.964712 5.003743 5.900615 1.540000 3.009097 23 O 5.134216 5.659446 6.024680 4.017938 1.430000 21 22 23 21 O 0.000000 22 O 2.425827 0.000000 23 O 5.370157 4.326557 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 0.575108 -1.131148 1.464323 2 6 0 0.237925 -1.534084 0.031376 3 6 0 1.587820 0.641842 0.029055 4 6 0 1.378624 0.162579 1.462904 5 1 0 -0.371677 -0.998860 2.047504 6 1 0 0.841424 0.953259 2.046199 7 6 0 -0.575248 -0.419727 -0.621579 8 1 0 -0.837331 -0.713926 -1.669796 9 6 0 0.227310 0.874593 -0.622272 10 1 0 0.372921 1.239957 -1.670742 11 1 0 2.178814 1.594420 0.028027 12 1 0 -0.353037 -2.486674 0.032413 13 6 0 2.336952 -0.434317 -0.752004 14 1 0 2.505444 -0.084178 -1.802254 15 1 0 3.342346 -0.600805 -0.287834 16 6 0 1.534401 -1.728645 -0.750061 17 1 0 1.295015 -2.038008 -1.799345 18 1 0 2.130859 -2.553966 -0.284142 19 6 0 -1.895045 -0.228336 0.148553 20 6 0 -0.529893 1.971841 0.148629 21 8 0 -2.377991 -1.499840 0.590075 22 8 0 -2.939103 0.424359 -0.776396 23 8 0 0.270531 3.155631 0.202123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0562031 0.8810852 0.6090833 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 460.0831911616 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 Simple Huckel Guess. 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) = 0.399438013730 A.U. after 33 cycles NFock= 32 Conv=0.86D-08 -V/T= 1.0087 ********************************************************************** 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 -- -1.56375 -1.37723 -1.30881 -1.23554 -1.19186 Alpha occ. eigenvalues -- -1.17706 -1.15175 -0.97522 -0.89938 -0.85901 Alpha occ. eigenvalues -- -0.82737 -0.75738 -0.67889 -0.65677 -0.64583 Alpha occ. eigenvalues -- -0.63351 -0.57934 -0.56636 -0.55795 -0.54016 Alpha occ. eigenvalues -- -0.53348 -0.52748 -0.52126 -0.51634 -0.51136 Alpha occ. eigenvalues -- -0.49770 -0.46084 -0.45685 -0.44624 -0.43262 Alpha occ. eigenvalues -- -0.39578 -0.38516 -0.36160 -0.34896 Alpha virt. eigenvalues -- -0.18097 -0.07868 -0.04834 -0.02797 0.03910 Alpha virt. eigenvalues -- 0.06649 0.06907 0.07893 0.09587 0.09969 Alpha virt. eigenvalues -- 0.10285 0.10433 0.11089 0.11253 0.11841 Alpha virt. eigenvalues -- 0.12433 0.12901 0.13091 0.13429 0.13974 Alpha virt. eigenvalues -- 0.14054 0.14548 0.15479 0.15581 0.16234 Alpha virt. eigenvalues -- 0.16541 0.16961 0.20746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094997 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.084015 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.214205 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828195 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867238 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.095844 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828636 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096689 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.813544 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842990 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.915958 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.880930 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.167874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.910289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889735 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.814736 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.600166 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.367563 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.336846 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.232091 Mulliken charges: 1 1 C -0.094997 2 C -0.093720 3 C -0.084015 4 C -0.214205 5 H 0.171805 6 H 0.132762 7 C -0.095844 8 H 0.171364 9 C -0.096689 10 H 0.186456 11 H 0.127067 12 H 0.157010 13 C -0.150808 14 H 0.084042 15 H 0.119070 16 C -0.167874 17 H 0.089711 18 H 0.110265 19 C 0.185264 20 C 0.399834 21 O -0.367563 22 O -0.336846 23 O -0.232091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076808 2 C 0.063290 3 C 0.043052 4 C -0.081443 7 C 0.075521 9 C 0.089767 13 C 0.052304 16 C 0.032102 19 C 0.185264 20 C 0.399834 21 O -0.367563 22 O -0.336846 23 O -0.232091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3263 Y= 1.6934 Z= -2.0233 Tot= 6.8544 N-N= 4.600831911616D+02 E-N=-8.243762571803D+02 KE=-4.583356156755D+01 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 -0.007671743 0.153970813 -0.058645368 2 6 -0.021773659 -0.012659304 0.039326068 3 6 -0.041567810 -0.003206380 0.032136767 4 6 0.088980617 -0.119846049 -0.054231838 5 1 -0.015201502 -0.019231615 0.030138973 6 1 -0.020960145 0.002880113 0.030820649 7 6 -0.036876116 0.017366894 -0.009917359 8 1 0.002909239 -0.003395247 -0.004604859 9 6 0.004565108 -0.044280825 -0.019456037 10 1 0.002742817 0.006077089 -0.008821660 11 1 -0.000209209 0.002501209 -0.001411794 12 1 0.000907037 -0.002249775 -0.001739864 13 6 0.007209191 -0.002449359 -0.002310406 14 1 0.000416335 0.000620215 0.000507898 15 1 -0.001876683 0.000668929 -0.001278759 16 6 0.001872900 0.002322314 -0.000248132 17 1 0.000473049 -0.000004151 0.000455510 18 1 -0.000327137 -0.000466620 -0.000390417 19 6 0.196780916 -0.192204732 -0.072672258 20 6 -0.082178647 0.298313814 0.061360374 21 8 -0.032809576 0.209651458 -0.050378273 22 8 -0.139417562 -0.021609734 0.133367309 23 8 0.094012579 -0.272769056 -0.042006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.298313814 RMS 0.077589322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289438306 RMS 0.034481917 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 -- first step. ITU= 0 Eigenvalues --- 0.00437 0.00666 0.00833 0.01604 0.01916 Eigenvalues --- 0.02090 0.02160 0.02593 0.03013 0.03438 Eigenvalues --- 0.03566 0.03910 0.04426 0.04545 0.04623 Eigenvalues --- 0.04720 0.04874 0.05090 0.05167 0.05269 Eigenvalues --- 0.05412 0.05664 0.06728 0.07531 0.07698 Eigenvalues --- 0.07900 0.07901 0.08280 0.08610 0.09012 Eigenvalues --- 0.09084 0.09588 0.11218 0.11757 0.12676 Eigenvalues --- 0.14948 0.16540 0.19127 0.19925 0.23902 Eigenvalues --- 0.25470 0.26188 0.26680 0.27081 0.27531 Eigenvalues --- 0.28026 0.28248 0.29541 0.29774 0.29836 Eigenvalues --- 0.29941 0.31461 0.31462 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.40989 0.40989 RFO step: Lambda=-3.00419883D-01 EMin= 4.36648715D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02290582 RMS(Int)= 0.00050878 Iteration 2 RMS(Cart)= 0.00058780 RMS(Int)= 0.00014126 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00014126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01283 0.00000 -0.01216 -0.01210 2.87207 R2 2.87795 -0.11039 0.00000 -0.09030 -0.09017 2.78778 R3 2.11616 -0.00985 0.00000 -0.00737 -0.00737 2.10878 R4 2.88417 0.00955 0.00000 0.00764 0.00765 2.89181 R5 2.11840 0.00242 0.00000 0.00182 0.00182 2.12022 R6 2.88414 -0.00409 0.00000 -0.00246 -0.00248 2.88166 R7 2.88416 -0.01687 0.00000 -0.01459 -0.01457 2.86959 R8 2.88416 0.00451 0.00000 0.00581 0.00577 2.88993 R9 2.11842 0.00242 0.00000 0.00182 0.00182 2.12023 R10 2.88415 -0.00351 0.00000 -0.00216 -0.00218 2.88197 R11 2.11615 -0.01243 0.00000 -0.00930 -0.00930 2.10685 R12 2.11616 0.00299 0.00000 0.00223 0.00223 2.11839 R13 2.87795 -0.00593 0.00000 -0.00177 -0.00185 2.87610 R14 2.91018 -0.00946 0.00000 -0.00766 -0.00766 2.90252 R15 2.11614 0.00613 0.00000 0.00459 0.00459 2.12073 R16 2.91018 -0.01561 0.00000 -0.01283 -0.01285 2.89733 R17 2.11617 0.00072 0.00000 0.00054 0.00054 2.11671 R18 2.11615 0.00010 0.00000 0.00007 0.00007 2.11622 R19 2.87796 -0.01454 0.00000 -0.00933 -0.00940 2.86856 R20 2.11616 0.00048 0.00000 0.00036 0.00036 2.11652 R21 2.11615 0.00001 0.00000 0.00001 0.00001 2.11616 R22 2.70231 -0.21570 0.00000 -0.14002 -0.14002 2.56229 R23 2.91018 -0.16766 0.00000 -0.13694 -0.13694 2.77324 R24 5.68637 -0.02074 0.00000 -0.02371 -0.02369 5.66268 R25 2.70231 -0.28944 0.00000 -0.18789 -0.18789 2.51442 A1 1.91767 0.01746 0.00000 0.01521 0.01523 1.93290 A2 1.91065 0.01412 0.00000 0.02046 0.02012 1.93077 A3 1.92433 0.00190 0.00000 0.00600 0.00544 1.92977 A4 1.90352 -0.01371 0.00000 -0.01212 -0.01210 1.89142 A5 1.91765 0.01114 0.00000 0.00884 0.00884 1.92649 A6 1.90361 -0.00210 0.00000 0.00069 0.00071 1.90432 A7 1.91767 -0.00160 0.00000 0.00095 0.00096 1.91863 A8 1.90352 0.01357 0.00000 0.00767 0.00770 1.91122 A9 1.91767 -0.00733 0.00000 -0.00609 -0.00611 1.91156 A10 1.90353 -0.01393 0.00000 -0.01211 -0.01214 1.89139 A11 1.91767 0.01096 0.00000 0.00914 0.00917 1.92684 A12 1.90355 0.00051 0.00000 0.00230 0.00231 1.90586 A13 1.91768 0.00175 0.00000 0.00335 0.00337 1.92106 A14 1.90358 0.00799 0.00000 0.00320 0.00324 1.90682 A15 1.91763 -0.00734 0.00000 -0.00598 -0.00602 1.91161 A16 1.91766 0.01243 0.00000 0.01162 0.01163 1.92929 A17 1.92433 0.00102 0.00000 0.00431 0.00383 1.92816 A18 1.91069 0.01634 0.00000 0.02166 0.02141 1.93210 A19 1.91064 0.00503 0.00000 0.00330 0.00331 1.91395 A20 1.91766 -0.01404 0.00000 -0.01010 -0.01011 1.90755 A21 1.91071 0.01345 0.00000 0.01174 0.01178 1.92249 A22 1.92430 0.00654 0.00000 0.00531 0.00537 1.92967 A23 1.87568 -0.01609 0.00000 -0.01424 -0.01420 1.86149 A24 1.92435 0.00532 0.00000 0.00411 0.00404 1.92839 A25 1.91767 -0.00007 0.00000 -0.00074 -0.00076 1.91691 A26 1.91071 0.00891 0.00000 0.00800 0.00796 1.91868 A27 1.91063 -0.01539 0.00000 -0.01247 -0.01235 1.89828 A28 1.92436 -0.00576 0.00000 -0.00327 -0.00319 1.92117 A29 1.92431 0.01538 0.00000 0.01328 0.01317 1.93749 A30 1.87566 -0.00323 0.00000 -0.00496 -0.00495 1.87070 A31 1.91065 0.00242 0.00000 0.00234 0.00234 1.91299 A32 1.91069 -0.00179 0.00000 -0.00266 -0.00265 1.90804 A33 1.91766 -0.00315 0.00000 -0.00212 -0.00217 1.91549 A34 1.87565 -0.00037 0.00000 -0.00005 -0.00005 1.87559 A35 1.92434 0.00557 0.00000 0.00531 0.00535 1.92969 A36 1.92436 -0.00261 0.00000 -0.00277 -0.00280 1.92156 A37 1.91767 -0.00507 0.00000 -0.00366 -0.00369 1.91397 A38 1.91068 0.00084 0.00000 0.00139 0.00140 1.91208 A39 1.91069 0.00200 0.00000 0.00047 0.00045 1.91114 A40 1.92436 0.00776 0.00000 0.00650 0.00652 1.93089 A41 1.92433 -0.00458 0.00000 -0.00417 -0.00419 1.92015 A42 1.87561 -0.00082 0.00000 -0.00041 -0.00041 1.87520 A43 1.91063 0.02838 0.00000 0.03186 0.03142 1.94205 A44 1.91063 0.01982 0.00000 0.02330 0.02306 1.93370 A45 1.91063 -0.00329 0.00000 0.00257 0.00153 1.91216 A46 1.44382 -0.02256 0.00000 -0.01467 -0.01494 1.42888 A47 1.91063 0.03525 0.00000 0.03648 0.03660 1.94723 A48 2.65809 0.00455 0.00000 -0.00181 -0.00208 2.65601 A49 1.03622 0.02069 0.00000 0.02041 0.02060 1.05682 D1 -1.03920 -0.01054 0.00000 -0.00832 -0.00845 -1.04766 D2 3.14105 -0.00687 0.00000 -0.00736 -0.00745 3.13359 D3 1.03806 -0.00340 0.00000 -0.00574 -0.00583 1.03223 D4 1.07643 0.01186 0.00000 0.02176 0.02186 1.09830 D5 -1.02650 0.01552 0.00000 0.02272 0.02286 -1.00364 D6 -3.12949 0.01899 0.00000 0.02433 0.02449 -3.10500 D7 0.00091 0.00002 0.00000 0.00053 0.00054 0.00146 D8 2.10837 0.02900 0.00000 0.03771 0.03772 2.14609 D9 -2.10650 -0.03000 0.00000 -0.03856 -0.03858 -2.14508 D10 0.00096 -0.00102 0.00000 -0.00138 -0.00140 -0.00044 D11 -3.12947 -0.00308 0.00000 -0.00288 -0.00291 -3.13238 D12 1.03812 -0.00549 0.00000 -0.00517 -0.00524 1.03288 D13 -1.07758 -0.01177 0.00000 -0.01135 -0.01128 -1.08886 D14 -1.02655 0.00108 0.00000 0.00100 0.00099 -1.02556 D15 3.14104 -0.00133 0.00000 -0.00129 -0.00135 3.13969 D16 1.02534 -0.00761 0.00000 -0.00747 -0.00739 1.01795 D17 1.07640 -0.00045 0.00000 -0.00111 -0.00113 1.07527 D18 -1.03920 -0.00287 0.00000 -0.00340 -0.00346 -1.04266 D19 3.12829 -0.00914 0.00000 -0.00958 -0.00950 3.11879 D20 -1.03907 0.01568 0.00000 0.01569 0.01570 -1.02337 D21 3.12841 0.00875 0.00000 0.00909 0.00908 3.13749 D22 1.07660 0.00808 0.00000 0.00851 0.00849 1.08510 D23 1.03819 0.00582 0.00000 0.00593 0.00598 1.04417 D24 -1.07751 -0.00111 0.00000 -0.00067 -0.00064 -1.07815 D25 -3.12932 -0.00177 0.00000 -0.00125 -0.00123 -3.13055 D26 3.14114 0.00781 0.00000 0.00815 0.00817 -3.13387 D27 1.02544 0.00088 0.00000 0.00154 0.00155 1.02699 D28 -1.02637 0.00021 0.00000 0.00096 0.00096 -1.02541 D29 1.03811 0.00565 0.00000 0.00361 0.00371 1.04182 D30 -1.07755 -0.01388 0.00000 -0.02286 -0.02296 -1.10052 D31 3.14108 0.00585 0.00000 0.00579 0.00585 -3.13626 D32 1.02541 -0.01369 0.00000 -0.02068 -0.02083 1.00459 D33 -1.03919 0.00387 0.00000 0.00550 0.00556 -1.03364 D34 3.12833 -0.01566 0.00000 -0.02098 -0.02112 3.10721 D35 -1.03920 0.00532 0.00000 0.00602 0.00607 -1.03313 D36 3.12827 0.00682 0.00000 0.00544 0.00542 3.13369 D37 1.07641 0.01450 0.00000 0.01405 0.01401 1.09042 D38 3.14103 -0.00053 0.00000 0.00029 0.00033 3.14137 D39 1.02531 0.00097 0.00000 -0.00029 -0.00032 1.02499 D40 -1.02654 0.00865 0.00000 0.00831 0.00827 -1.01827 D41 1.03808 0.00244 0.00000 0.00358 0.00364 1.04172 D42 -1.07764 0.00394 0.00000 0.00300 0.00298 -1.07465 D43 -3.12949 0.01162 0.00000 0.01161 0.01158 -3.11792 D44 -3.12936 -0.00854 0.00000 -0.00886 -0.00888 -3.13823 D45 -1.07751 -0.00862 0.00000 -0.00911 -0.00913 -1.08664 D46 1.03819 -0.01498 0.00000 -0.01558 -0.01562 1.02257 D47 1.07656 0.00333 0.00000 0.00257 0.00256 1.07912 D48 3.12840 0.00326 0.00000 0.00231 0.00231 3.13071 D49 -1.03909 -0.00311 0.00000 -0.00415 -0.00418 -1.04326 D50 -1.02642 0.00072 0.00000 0.00013 0.00012 -1.02631 D51 1.02542 0.00065 0.00000 -0.00012 -0.00014 1.02529 D52 3.14112 -0.00572 0.00000 -0.00659 -0.00663 3.13449 D53 0.00090 -0.00142 0.00000 -0.00139 -0.00139 -0.00049 D54 2.10841 0.00593 0.00000 0.00599 0.00598 2.11439 D55 -2.10647 0.00792 0.00000 0.00609 0.00605 -2.10043 D56 -2.10647 -0.00282 0.00000 -0.00239 -0.00240 -2.10887 D57 0.00104 0.00453 0.00000 0.00499 0.00497 0.00601 D58 2.06934 0.00652 0.00000 0.00509 0.00504 2.07438 D59 2.10839 0.00967 0.00000 0.00933 0.00929 2.11768 D60 -2.06728 0.01701 0.00000 0.01671 0.01665 -2.05063 D61 0.00102 0.01900 0.00000 0.01681 0.01672 0.01774 D62 -0.64086 0.01006 0.00000 0.01779 0.01811 -0.62274 D63 -2.73525 -0.01544 0.00000 -0.01913 -0.01937 -2.75462 D64 1.43282 0.01425 0.00000 0.02003 0.02030 1.45312 D65 -0.66157 -0.01125 0.00000 -0.01690 -0.01719 -0.67876 D66 -2.75251 0.01544 0.00000 0.02016 0.02046 -2.73204 D67 1.43628 -0.01005 0.00000 -0.01676 -0.01702 1.41927 D68 -2.61534 0.01847 0.00000 0.01605 0.01613 -2.59920 D69 0.97368 0.01010 0.00000 0.01010 0.01007 0.98375 D70 -0.50375 0.01824 0.00000 0.01554 0.01550 -0.48825 D71 3.08526 0.00988 0.00000 0.00959 0.00944 3.09470 D72 1.59414 0.01819 0.00000 0.01624 0.01621 1.61035 D73 -1.10003 0.00982 0.00000 0.01029 0.01015 -1.08989 D74 0.00078 0.00205 0.00000 0.00170 0.00169 0.00247 D75 2.10825 0.00479 0.00000 0.00522 0.00522 2.11347 D76 -2.10668 0.00576 0.00000 0.00615 0.00615 -2.10053 D77 -2.10662 -0.00250 0.00000 -0.00324 -0.00325 -2.10988 D78 0.00085 0.00025 0.00000 0.00028 0.00028 0.00113 D79 2.06910 0.00121 0.00000 0.00121 0.00121 2.07031 D80 2.10826 -0.00388 0.00000 -0.00475 -0.00476 2.10349 D81 -2.06745 -0.00113 0.00000 -0.00123 -0.00123 -2.06869 D82 0.00080 -0.00017 0.00000 -0.00030 -0.00030 0.00050 D83 -1.19375 0.00765 0.00000 0.00886 0.00900 -1.18475 D84 2.99504 -0.03723 0.00000 -0.04599 -0.04585 2.94919 D85 1.08415 -0.00795 0.00000 -0.01390 -0.01371 1.07044 D86 -3.12791 0.03087 0.00000 0.03868 0.03856 -3.08935 Item Value Threshold Converged? Maximum Force 0.289438 0.000450 NO RMS Force 0.034482 0.000300 NO Maximum Displacement 0.152184 0.001800 NO RMS Displacement 0.022937 0.001200 NO Predicted change in Energy=-1.224605D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323879 -0.017488 -0.028227 2 6 0 0.195748 -0.038013 -0.014000 3 6 0 -0.673425 2.355473 -0.015666 4 6 0 -1.827818 1.369000 -0.027994 5 1 0 -1.716309 -0.577100 -0.910333 6 1 0 -2.486857 1.544571 -0.909944 7 6 0 0.699574 0.685486 -1.264786 8 1 0 1.820407 0.674644 -1.281030 9 6 0 0.178815 2.115586 -1.262604 10 1 0 1.037222 2.838151 -1.284128 11 1 0 -1.059309 3.408990 -0.009904 12 1 0 0.572162 -1.094927 -0.005835 13 6 0 0.176623 2.117140 1.227901 14 1 0 1.028725 2.843954 1.245673 15 1 0 -0.443214 2.303556 2.141752 16 6 0 0.693210 0.689769 1.230273 17 1 0 1.812950 0.675357 1.250448 18 1 0 0.334102 0.153690 2.145514 19 6 0 0.233826 -0.054327 -2.527677 20 6 0 -0.676397 2.391069 -2.504952 21 8 0 0.224751 -1.396620 -2.336259 22 8 0 1.094317 0.273161 -3.670465 23 8 0 -1.184808 3.620533 -2.485989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519832 0.000000 3 C 2.460527 2.546417 0.000000 4 C 1.475229 2.464690 1.518520 0.000000 5 H 1.115920 2.179447 3.238521 2.139687 0.000000 6 H 2.137749 3.240935 2.178493 1.114896 2.257262 7 C 2.473381 1.530281 2.496855 2.895610 2.748864 8 H 3.454721 2.180083 3.262750 3.919410 3.769966 9 C 2.886482 2.489435 1.529285 2.471483 3.311517 10 H 3.912385 3.254785 2.183642 3.456116 4.402908 11 H 3.436726 3.668381 1.121980 2.180022 4.139002 12 H 2.180905 1.121972 3.668357 3.439670 2.514630 13 C 2.895859 2.487441 1.525072 2.480881 3.926088 14 H 3.917323 3.253669 2.174145 3.457970 4.887452 15 H 3.297215 3.246303 2.170287 2.738307 4.385679 16 C 2.480461 1.524910 2.488901 2.898306 3.463082 17 H 3.457563 2.173262 3.256977 3.920554 4.323574 18 H 2.739225 2.172416 3.245560 3.297729 3.751859 19 C 2.945344 2.514019 3.597283 3.539018 2.586913 20 C 3.514903 3.586910 2.489543 2.916456 3.526224 21 O 3.102784 2.690639 4.502230 4.146055 2.544129 22 O 4.381558 3.778094 4.562729 4.796596 4.030000 23 O 4.392622 4.626189 2.822125 3.394791 4.515009 6 7 8 9 10 6 H 0.000000 7 C 3.319229 0.000000 8 H 4.409876 1.121004 0.000000 9 C 2.748861 1.521966 2.184372 0.000000 10 H 3.772598 2.179070 2.300903 1.122242 0.000000 11 H 2.514761 3.476474 4.169554 2.185201 2.518918 12 H 4.140285 2.184276 2.513089 3.470099 4.161660 13 C 3.462997 2.921746 3.328296 2.490507 2.751505 14 H 4.323702 3.327121 3.422995 2.746693 2.529822 15 H 3.750385 3.940637 4.415063 3.465818 3.770165 16 C 3.927346 2.495072 2.752716 2.917533 3.325072 17 H 4.889905 2.750657 2.531488 3.325671 3.421039 18 H 4.384996 3.470811 3.771167 3.935533 4.411707 19 C 3.546216 1.535949 2.145407 2.512361 3.249352 20 C 2.557025 2.518000 3.267742 1.533202 2.150996 21 O 4.247092 2.389283 2.819532 3.672933 4.438510 22 O 4.696996 2.472474 2.529387 3.167092 3.503860 23 O 2.913566 3.695502 4.377387 2.370866 2.644619 11 12 13 14 15 11 H 0.000000 12 H 4.790301 0.000000 13 C 2.174528 3.463513 0.000000 14 H 2.501125 4.158065 1.120113 0.000000 15 H 2.496234 4.146421 1.119855 1.805988 0.000000 16 C 3.464611 2.174340 1.517977 2.180212 2.174067 17 H 4.160663 2.500341 2.181012 2.306046 2.921598 18 H 4.145407 2.498803 2.173004 2.920571 2.286080 19 C 4.472801 2.749001 4.338537 4.823906 5.274616 20 C 2.721773 4.467287 3.838864 4.144844 4.653375 21 O 5.491322 2.375413 5.005203 5.608839 5.847227 22 O 5.279322 3.946369 5.313795 5.548126 6.345738 23 O 2.488272 5.610140 4.231627 4.407733 4.868304 16 17 18 19 20 16 C 0.000000 17 H 1.120014 0.000000 18 H 1.119823 1.805622 0.000000 19 C 3.858355 4.159363 4.678893 0.000000 20 C 4.326911 4.821157 5.258689 2.609403 0.000000 21 O 4.158440 4.436206 4.743596 1.355903 3.897065 22 O 4.934743 4.989347 5.866670 1.467535 2.996563 23 O 5.091850 5.623307 5.981380 3.939398 1.330572 21 22 23 21 O 0.000000 22 O 2.307471 0.000000 23 O 5.213549 4.219277 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 0.628511 -1.062445 1.460971 2 6 0 0.327668 -1.515359 0.041728 3 6 0 1.552804 0.716957 0.034927 4 6 0 1.339341 0.230231 1.457402 5 1 0 -0.311301 -0.991398 2.058452 6 1 0 0.776353 0.986531 2.052422 7 6 0 -0.550123 -0.455149 -0.627000 8 1 0 -0.793536 -0.772770 -1.674147 9 6 0 0.184960 0.877527 -0.629855 10 1 0 0.311993 1.245121 -1.682548 11 1 0 2.098409 1.697341 0.034765 12 1 0 -0.205342 -2.502592 0.051357 13 6 0 2.366546 -0.319422 -0.732919 14 1 0 2.531114 0.034564 -1.782806 15 1 0 3.372721 -0.429637 -0.253816 16 6 0 1.637485 -1.650848 -0.727279 17 1 0 1.424605 -1.988652 -1.773702 18 1 0 2.274945 -2.434871 -0.244624 19 6 0 -1.887882 -0.329636 0.117168 20 6 0 -0.610343 1.945604 0.130020 21 8 0 -2.308764 -1.533055 0.578809 22 8 0 -2.916684 0.249279 -0.754660 23 8 0 0.048728 3.100227 0.183808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0865717 0.8891078 0.6200703 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 462.9790933822 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 0.003896 0.002907 -0.026057 Ang= 3.04 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) = 0.271430724602 A.U. after 24 cycles NFock= 23 Conv=0.93D-08 -V/T= 1.0059 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 -0.005183821 0.127530982 -0.054625319 2 6 -0.015763979 -0.016297714 0.034210418 3 6 -0.037519908 0.003368617 0.029250345 4 6 0.074665793 -0.099362330 -0.049849612 5 1 -0.013761423 -0.021813804 0.027785928 6 1 -0.022133862 0.005927188 0.028165932 7 6 -0.032739443 0.023940650 0.001011934 8 1 0.001942180 -0.002656302 -0.003279744 9 6 0.013531457 -0.049395332 -0.010647160 10 1 0.001554061 0.005001344 -0.008685452 11 1 -0.000091137 0.001710066 -0.001646344 12 1 0.000343007 -0.001644167 -0.002630629 13 6 0.007054178 0.000759739 -0.001438238 14 1 0.000314105 0.000413576 0.000320996 15 1 -0.001932964 0.001132141 -0.000986622 16 6 0.003586755 0.000123488 0.000080944 17 1 0.000312872 0.000225804 0.000313651 18 1 -0.000115175 -0.001042100 -0.000229267 19 6 0.186681037 -0.152896382 -0.090438516 20 6 -0.064895637 0.253626213 0.052692361 21 8 -0.034395217 0.152684568 -0.031072926 22 8 -0.130515358 -0.011486787 0.123729856 23 8 0.069062480 -0.219849458 -0.042032536 ------------------------------------------------------------------- Cartesian Forces: Max 0.253626213 RMS 0.065832996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230131152 RMS 0.028007782 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= -1.28D-01 DEPred=-1.22D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7505D-01 Trust test= 1.05D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.509 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.69761. Iteration 1 RMS(Cart)= 0.03209290 RMS(Int)= 0.01064192 Iteration 2 RMS(Cart)= 0.01032502 RMS(Int)= 0.00064822 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00064723 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00064723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87207 -0.00728 -0.02053 0.00000 -0.02020 2.85187 R2 2.78778 -0.08335 -0.15308 0.00000 -0.15251 2.63527 R3 2.10878 -0.00619 -0.01252 0.00000 -0.01252 2.09627 R4 2.89181 0.00759 0.01298 0.00000 0.01299 2.90480 R5 2.12022 0.00164 0.00309 0.00000 0.00309 2.12331 R6 2.88166 -0.00251 -0.00420 0.00000 -0.00428 2.87739 R7 2.86959 -0.00994 -0.02473 0.00000 -0.02464 2.84494 R8 2.88993 0.00561 0.00979 0.00000 0.00961 2.89954 R9 2.12023 0.00163 0.00308 0.00000 0.00308 2.12332 R10 2.88197 -0.00174 -0.00371 0.00000 -0.00383 2.87813 R11 2.10685 -0.00826 -0.01579 0.00000 -0.01579 2.09106 R12 2.11839 0.00202 0.00379 0.00000 0.00379 2.12218 R13 2.87610 -0.00375 -0.00314 0.00000 -0.00354 2.87256 R14 2.90252 -0.00084 -0.01300 0.00000 -0.01305 2.88947 R15 2.12073 0.00458 0.00779 0.00000 0.00779 2.12852 R16 2.89733 -0.00077 -0.02181 0.00000 -0.02185 2.87548 R17 2.11671 0.00051 0.00092 0.00000 0.00092 2.11763 R18 2.11622 0.00045 0.00012 0.00000 0.00012 2.11634 R19 2.86856 -0.00927 -0.01595 0.00000 -0.01625 2.85231 R20 2.11652 0.00032 0.00061 0.00000 0.00061 2.11713 R21 2.11616 0.00035 0.00001 0.00000 0.00001 2.11617 R22 2.56229 -0.15531 -0.23770 0.00000 -0.23770 2.32458 R23 2.77324 -0.15401 -0.23247 0.00000 -0.23246 2.54078 R24 5.66268 -0.01769 -0.04021 0.00000 -0.04010 5.62258 R25 2.51442 -0.23013 -0.31897 0.00000 -0.31897 2.19545 A1 1.93290 0.01401 0.02586 0.00000 0.02594 1.95885 A2 1.93077 0.01177 0.03415 0.00000 0.03253 1.96330 A3 1.92977 0.00355 0.00923 0.00000 0.00668 1.93644 A4 1.89142 -0.01161 -0.02054 0.00000 -0.02043 1.87098 A5 1.92649 0.00901 0.01500 0.00000 0.01500 1.94148 A6 1.90432 -0.00038 0.00121 0.00000 0.00131 1.90562 A7 1.91863 -0.00040 0.00163 0.00000 0.00166 1.92030 A8 1.91122 0.00949 0.01306 0.00000 0.01316 1.92438 A9 1.91156 -0.00606 -0.01038 0.00000 -0.01050 1.90106 A10 1.89139 -0.01222 -0.02061 0.00000 -0.02074 1.87064 A11 1.92684 0.00938 0.01557 0.00000 0.01572 1.94256 A12 1.90586 0.00154 0.00392 0.00000 0.00395 1.90981 A13 1.92106 0.00272 0.00573 0.00000 0.00582 1.92688 A14 1.90682 0.00506 0.00550 0.00000 0.00566 1.91248 A15 1.91161 -0.00651 -0.01023 0.00000 -0.01041 1.90121 A16 1.92929 0.00955 0.01975 0.00000 0.01979 1.94908 A17 1.92816 0.00291 0.00650 0.00000 0.00432 1.93248 A18 1.93210 0.01388 0.03635 0.00000 0.03518 1.96728 A19 1.91395 0.00405 0.00562 0.00000 0.00563 1.91958 A20 1.90755 -0.00998 -0.01716 0.00000 -0.01720 1.89035 A21 1.92249 0.01029 0.02000 0.00000 0.02019 1.94268 A22 1.92967 0.00480 0.00911 0.00000 0.00939 1.93906 A23 1.86149 -0.01371 -0.02410 0.00000 -0.02385 1.83764 A24 1.92839 0.00479 0.00686 0.00000 0.00646 1.93485 A25 1.91691 0.00016 -0.00129 0.00000 -0.00137 1.91554 A26 1.91868 0.00863 0.01352 0.00000 0.01334 1.93202 A27 1.89828 -0.01514 -0.02097 0.00000 -0.02040 1.87788 A28 1.92117 -0.00649 -0.00542 0.00000 -0.00505 1.91612 A29 1.93749 0.01661 0.02236 0.00000 0.02183 1.95931 A30 1.87070 -0.00386 -0.00841 0.00000 -0.00839 1.86231 A31 1.91299 0.00186 0.00397 0.00000 0.00399 1.91697 A32 1.90804 -0.00201 -0.00450 0.00000 -0.00447 1.90357 A33 1.91549 -0.00204 -0.00368 0.00000 -0.00390 1.91159 A34 1.87559 -0.00023 -0.00009 0.00000 -0.00009 1.87550 A35 1.92969 0.00437 0.00908 0.00000 0.00925 1.93894 A36 1.92156 -0.00194 -0.00475 0.00000 -0.00486 1.91670 A37 1.91397 -0.00365 -0.00627 0.00000 -0.00642 1.90756 A38 1.91208 0.00062 0.00238 0.00000 0.00245 1.91453 A39 1.91114 0.00119 0.00076 0.00000 0.00069 1.91182 A40 1.93089 0.00606 0.01108 0.00000 0.01120 1.94209 A41 1.92015 -0.00354 -0.00711 0.00000 -0.00717 1.91298 A42 1.87520 -0.00061 -0.00069 0.00000 -0.00068 1.87452 A43 1.94205 0.02314 0.05333 0.00000 0.05130 1.99335 A44 1.93370 0.01643 0.03915 0.00000 0.03794 1.97164 A45 1.91216 0.00424 0.00259 0.00000 -0.00210 1.91006 A46 1.42888 -0.02367 -0.02536 0.00000 -0.02664 1.40224 A47 1.94723 0.04032 0.06213 0.00000 0.06265 2.00988 A48 2.65601 0.00015 -0.00353 0.00000 -0.00472 2.65129 A49 1.05682 0.02495 0.03497 0.00000 0.03587 1.09269 D1 -1.04766 -0.00855 -0.01435 0.00000 -0.01497 -1.06263 D2 3.13359 -0.00623 -0.01265 0.00000 -0.01308 3.12051 D3 1.03223 -0.00411 -0.00989 0.00000 -0.01028 1.02196 D4 1.09830 0.01388 0.03712 0.00000 0.03758 1.13588 D5 -1.00364 0.01620 0.03881 0.00000 0.03947 -0.96416 D6 -3.10500 0.01832 0.04157 0.00000 0.04228 -3.06272 D7 0.00146 0.00021 0.00093 0.00000 0.00099 0.00245 D8 2.14609 0.02639 0.06404 0.00000 0.06401 2.21010 D9 -2.14508 -0.02696 -0.06550 0.00000 -0.06550 -2.21057 D10 -0.00044 -0.00078 -0.00238 0.00000 -0.00249 -0.00293 D11 -3.13238 -0.00242 -0.00493 0.00000 -0.00502 -3.13740 D12 1.03288 -0.00458 -0.00890 0.00000 -0.00922 1.02366 D13 -1.08886 -0.01063 -0.01915 0.00000 -0.01880 -1.10766 D14 -1.02556 0.00117 0.00168 0.00000 0.00164 -1.02392 D15 3.13969 -0.00099 -0.00228 0.00000 -0.00256 3.13714 D16 1.01795 -0.00704 -0.01254 0.00000 -0.01214 1.00582 D17 1.07527 -0.00058 -0.00191 0.00000 -0.00199 1.07328 D18 -1.04266 -0.00275 -0.00588 0.00000 -0.00618 -1.04884 D19 3.11879 -0.00880 -0.01613 0.00000 -0.01576 3.10303 D20 -1.02337 0.01325 0.02665 0.00000 0.02669 -0.99668 D21 3.13749 0.00767 0.01541 0.00000 0.01536 -3.13034 D22 1.08510 0.00735 0.01441 0.00000 0.01434 1.09944 D23 1.04417 0.00451 0.01015 0.00000 0.01036 1.05453 D24 -1.07815 -0.00107 -0.00109 0.00000 -0.00097 -1.07912 D25 -3.13055 -0.00139 -0.00209 0.00000 -0.00199 -3.13254 D26 -3.13387 0.00616 0.01387 0.00000 0.01398 -3.11989 D27 1.02699 0.00058 0.00263 0.00000 0.00265 1.02964 D28 -1.02541 0.00026 0.00163 0.00000 0.00163 -1.02377 D29 1.04182 0.00429 0.00630 0.00000 0.00676 1.04858 D30 -1.10052 -0.01557 -0.03898 0.00000 -0.03942 -1.13994 D31 -3.13626 0.00563 0.00993 0.00000 0.01018 -3.12608 D32 1.00459 -0.01422 -0.03535 0.00000 -0.03601 0.96858 D33 -1.03364 0.00442 0.00943 0.00000 0.00973 -1.02391 D34 3.10721 -0.01544 -0.03585 0.00000 -0.03646 3.07075 D35 -1.03313 0.00367 0.01030 0.00000 0.01052 -1.02261 D36 3.13369 0.00608 0.00920 0.00000 0.00908 -3.14042 D37 1.09042 0.01464 0.02378 0.00000 0.02360 1.11402 D38 3.14137 -0.00185 0.00057 0.00000 0.00078 -3.14104 D39 1.02499 0.00056 -0.00054 0.00000 -0.00065 1.02434 D40 -1.01827 0.00912 0.01404 0.00000 0.01386 -1.00441 D41 1.04172 0.00131 0.00617 0.00000 0.00643 1.04815 D42 -1.07465 0.00372 0.00507 0.00000 0.00500 -1.06965 D43 -3.11792 0.01228 0.01965 0.00000 0.01951 -3.09841 D44 -3.13823 -0.00767 -0.01507 0.00000 -0.01516 3.12979 D45 -1.08664 -0.00805 -0.01550 0.00000 -0.01558 -1.10222 D46 1.02257 -0.01297 -0.02651 0.00000 -0.02671 0.99586 D47 1.07912 0.00325 0.00435 0.00000 0.00433 1.08345 D48 3.13071 0.00288 0.00393 0.00000 0.00391 3.13463 D49 -1.04326 -0.00205 -0.00709 0.00000 -0.00722 -1.05048 D50 -1.02631 0.00079 0.00020 0.00000 0.00013 -1.02617 D51 1.02529 0.00041 -0.00023 0.00000 -0.00028 1.02500 D52 3.13449 -0.00451 -0.01125 0.00000 -0.01141 3.12308 D53 -0.00049 -0.00056 -0.00236 0.00000 -0.00238 -0.00287 D54 2.11439 0.00611 0.01014 0.00000 0.01008 2.12446 D55 -2.10043 0.00757 0.01026 0.00000 0.01006 -2.09037 D56 -2.10887 -0.00218 -0.00407 0.00000 -0.00409 -2.11296 D57 0.00601 0.00449 0.00844 0.00000 0.00836 0.01437 D58 2.07438 0.00596 0.00856 0.00000 0.00834 2.08272 D59 2.11768 0.00880 0.01577 0.00000 0.01556 2.13324 D60 -2.05063 0.01546 0.02827 0.00000 0.02801 -2.02262 D61 0.01774 0.01693 0.02839 0.00000 0.02800 0.04574 D62 -0.62274 0.01535 0.03075 0.00000 0.03217 -0.59058 D63 -2.75462 -0.01758 -0.03288 0.00000 -0.03391 -2.78853 D64 1.45312 0.01779 0.03446 0.00000 0.03565 1.48877 D65 -0.67876 -0.01514 -0.02917 0.00000 -0.03043 -0.70919 D66 -2.73204 0.01798 0.03474 0.00000 0.03611 -2.69593 D67 1.41927 -0.01495 -0.02889 0.00000 -0.02997 1.38930 D68 -2.59920 0.01624 0.02739 0.00000 0.02774 -2.57146 D69 0.98375 0.01055 0.01710 0.00000 0.01695 1.00070 D70 -0.48825 0.01698 0.02632 0.00000 0.02614 -0.46211 D71 3.09470 0.01130 0.01603 0.00000 0.01534 3.11004 D72 1.61035 0.01633 0.02752 0.00000 0.02736 1.63771 D73 -1.08989 0.01064 0.01722 0.00000 0.01657 -1.07332 D74 0.00247 0.00175 0.00287 0.00000 0.00284 0.00531 D75 2.11347 0.00403 0.00886 0.00000 0.00887 2.12235 D76 -2.10053 0.00482 0.01044 0.00000 0.01043 -2.09009 D77 -2.10988 -0.00205 -0.00552 0.00000 -0.00557 -2.11545 D78 0.00113 0.00023 0.00047 0.00000 0.00046 0.00159 D79 2.07031 0.00102 0.00205 0.00000 0.00202 2.07233 D80 2.10349 -0.00326 -0.00809 0.00000 -0.00814 2.09535 D81 -2.06869 -0.00097 -0.00210 0.00000 -0.00210 -2.07079 D82 0.00050 -0.00019 -0.00052 0.00000 -0.00054 -0.00005 D83 -1.18475 0.00864 0.01527 0.00000 0.01585 -1.16890 D84 2.94919 -0.03454 -0.07784 0.00000 -0.07683 2.87236 D85 1.07044 -0.00904 -0.02328 0.00000 -0.02222 1.04821 D86 -3.08935 0.03585 0.06546 0.00000 0.06487 -3.02448 Item Value Threshold Converged? Maximum Force 0.230131 0.000450 NO RMS Force 0.028008 0.000300 NO Maximum Displacement 0.263972 0.001800 NO RMS Displacement 0.039006 0.001200 NO Predicted change in Energy=-1.570540D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311976 0.031978 -0.047071 2 6 0 0.195672 -0.023588 -0.009382 3 6 0 -0.670064 2.344714 -0.013623 4 6 0 -1.791898 1.341317 -0.047550 5 1 0 -1.736881 -0.546514 -0.892851 6 1 0 -2.485180 1.503919 -0.894518 7 6 0 0.708376 0.685099 -1.273400 8 1 0 1.831032 0.666909 -1.294965 9 6 0 0.184227 2.111951 -1.266741 10 1 0 1.047022 2.835241 -1.300316 11 1 0 -1.063913 3.396921 0.002046 12 1 0 0.563438 -1.085075 0.012549 13 6 0 0.176952 2.115566 1.231252 14 1 0 1.021776 2.851330 1.257050 15 1 0 -0.452473 2.294692 2.140074 16 6 0 0.691914 0.696764 1.236929 17 1 0 1.811535 0.670832 1.267394 18 1 0 0.319648 0.165559 2.149757 19 6 0 0.268820 -0.050471 -2.539773 20 6 0 -0.685546 2.412185 -2.478655 21 8 0 0.207003 -1.272918 -2.417351 22 8 0 1.021299 0.254402 -3.611489 23 8 0 -1.140371 3.480845 -2.507597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509142 0.000000 3 C 2.400399 2.521580 0.000000 4 C 1.394523 2.411401 1.505479 0.000000 5 H 1.109297 2.188317 3.204737 2.069171 0.000000 6 H 2.064264 3.209939 2.185763 1.106542 2.182711 7 C 2.451994 1.537154 2.498290 2.860892 2.764231 8 H 3.440767 2.191782 3.272972 3.890564 3.790000 9 C 2.837694 2.478226 1.534372 2.446502 3.301195 10 H 3.872180 3.250263 2.201041 3.443937 4.399139 11 H 3.374432 3.645074 1.123612 2.181268 4.099318 12 H 2.183698 1.123605 3.644950 3.382099 2.530072 13 C 2.862229 2.472954 1.523043 2.472077 3.906564 14 H 3.885342 3.248300 2.175682 3.449476 4.876229 15 H 3.262242 3.227178 2.165239 2.736545 4.349803 16 C 2.471067 1.522647 2.476813 2.869609 3.461322 17 H 3.448518 2.173336 3.255951 3.894015 4.328955 18 H 2.739725 2.170951 3.226214 3.266373 3.740832 19 C 2.952842 2.531591 3.605530 3.520626 2.642206 20 C 3.459827 3.578665 2.466004 2.877680 3.517668 21 O 3.102947 2.712797 4.431074 4.055341 2.574967 22 O 4.265995 3.705956 4.491631 4.668739 3.954747 23 O 4.240085 4.506344 2.780627 3.324740 4.379823 6 7 8 9 10 6 H 0.000000 7 C 3.318557 0.000000 8 H 4.414820 1.123010 0.000000 9 C 2.762968 1.520093 2.191098 0.000000 10 H 3.796518 2.176814 2.305725 1.126362 0.000000 11 H 2.531262 3.481631 4.185201 2.195182 2.543163 12 H 4.101187 2.192758 2.527021 3.464297 4.162493 13 C 3.461208 2.932905 3.349084 2.498007 2.771966 14 H 4.329378 3.345737 3.455340 2.760017 2.557542 15 H 3.737107 3.948438 4.434362 3.470615 3.791697 16 C 3.910050 2.510410 2.776503 2.920422 3.337185 17 H 4.881563 2.769981 2.562436 3.338681 3.444166 18 H 4.350389 3.484112 3.794963 3.934367 4.422588 19 C 3.564760 1.529044 2.122425 2.510744 3.235613 20 C 2.563810 2.525566 3.283333 1.521638 2.137581 21 O 4.156645 2.322462 2.767698 3.575159 4.339398 22 O 4.608538 2.397932 2.488395 3.106287 3.464522 23 O 2.884228 3.571737 4.268249 2.273358 2.580508 11 12 13 14 15 11 H 0.000000 12 H 4.768298 0.000000 13 C 2.166233 3.446550 0.000000 14 H 2.494555 4.153810 1.120599 0.000000 15 H 2.481920 4.120833 1.119919 1.806374 0.000000 16 C 3.449451 2.165770 1.509377 2.179764 2.163023 17 H 4.159431 2.493109 2.181839 2.319137 2.919627 18 H 4.119297 2.488208 2.160218 2.916038 2.264834 19 C 4.485704 2.769757 4.349804 4.837692 5.284035 20 C 2.695690 4.471788 3.820379 4.130774 4.626098 21 O 5.410740 2.463076 4.979461 5.583413 5.825193 22 O 5.223138 3.890691 5.256329 5.517853 6.278157 23 O 2.512210 5.486504 4.192651 4.386769 4.845720 16 17 18 19 20 16 C 0.000000 17 H 1.120336 0.000000 18 H 1.119828 1.805435 0.000000 19 C 3.873093 4.170704 4.694779 0.000000 20 C 4.318059 4.827070 5.242132 2.641823 0.000000 21 O 4.179539 4.464307 4.789612 1.230116 3.792148 22 O 4.879686 4.959978 5.804495 1.344524 2.975343 23 O 5.012968 5.555221 5.900316 3.802243 1.161782 21 22 23 21 O 0.000000 22 O 2.102795 0.000000 23 O 4.941844 4.037491 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 0.687054 -0.953851 1.454538 2 6 0 0.441926 -1.480438 0.061654 3 6 0 1.502006 0.807400 0.041823 4 6 0 1.275042 0.310613 1.444733 5 1 0 -0.230458 -0.959796 2.077978 6 1 0 0.688945 1.019747 2.059594 7 6 0 -0.517128 -0.500131 -0.632650 8 1 0 -0.735668 -0.851531 -1.676638 9 6 0 0.130336 0.875142 -0.642449 10 1 0 0.232098 1.241101 -1.702831 11 1 0 1.990470 1.819282 0.041162 12 1 0 -0.011593 -2.508087 0.088969 13 6 0 2.396666 -0.173644 -0.704365 14 1 0 2.560128 0.183422 -1.753901 15 1 0 3.397141 -0.210948 -0.202492 16 6 0 1.765064 -1.544434 -0.689121 17 1 0 1.591198 -1.923459 -1.728959 18 1 0 2.450493 -2.268320 -0.179031 19 6 0 -1.874025 -0.458070 0.070938 20 6 0 -0.703071 1.909903 0.099228 21 8 0 -2.225272 -1.533405 0.554120 22 8 0 -2.855980 0.022980 -0.711432 23 8 0 -0.238245 2.973381 0.151085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1452850 0.9021226 0.6398623 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 468.4834654462 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.006659 0.004480 -0.033013 Ang= 3.89 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) = 0.157613225659 A.U. after 21 cycles NFock= 20 Conv=0.90D-08 -V/T= 1.0034 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 0.006916795 0.059927449 -0.047394043 2 6 -0.003695908 -0.023205960 0.025955245 3 6 -0.029864439 0.016552723 0.025053064 4 6 0.041461648 -0.042582059 -0.042377440 5 1 -0.011685362 -0.027044336 0.023371956 6 1 -0.025154038 0.011571647 0.023247024 7 6 -0.024049675 0.038006716 0.025431289 8 1 0.000240158 -0.001282595 -0.000737222 9 6 0.031590112 -0.059612652 0.005431074 10 1 -0.000408031 0.002995678 -0.007929871 11 1 0.000060848 0.000496779 -0.002070849 12 1 -0.000550067 -0.000563002 -0.003929011 13 6 0.006541238 0.006681183 0.000269275 14 1 0.000136651 0.000050291 -0.000022103 15 1 -0.001990452 0.001936837 -0.000459301 16 6 0.006594019 -0.004090127 0.000963295 17 1 0.000023854 0.000620389 0.000043165 18 1 0.000278531 -0.001996618 0.000105498 19 6 0.147092698 -0.002123607 -0.084286245 20 6 0.039894509 0.005245905 0.051611593 21 8 -0.060658131 -0.066776512 0.021640308 22 8 -0.070794062 0.040188999 0.043541154 23 8 -0.051980896 0.045002870 -0.057457856 ------------------------------------------------------------------- Cartesian Forces: Max 0.147092698 RMS 0.034608963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071562109 RMS 0.014169769 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 --- 0.00435 0.00670 0.00777 0.01449 0.01657 Eigenvalues --- 0.01821 0.02111 0.02526 0.02639 0.03275 Eigenvalues --- 0.03447 0.03797 0.04163 0.04433 0.04543 Eigenvalues --- 0.04572 0.04722 0.04965 0.05126 0.05266 Eigenvalues --- 0.05376 0.05674 0.06639 0.07633 0.07819 Eigenvalues --- 0.07857 0.07963 0.08386 0.08878 0.08905 Eigenvalues --- 0.09277 0.09795 0.11560 0.12232 0.12655 Eigenvalues --- 0.15511 0.17352 0.19155 0.19959 0.23936 Eigenvalues --- 0.25040 0.25985 0.26742 0.27123 0.27457 Eigenvalues --- 0.27816 0.28373 0.29467 0.29776 0.29837 Eigenvalues --- 0.29984 0.31460 0.31461 0.31578 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31585 0.40976 0.90641 RFO step: Lambda=-1.17529354D-01 EMin= 4.35180585D-03 Quartic linear search produced a step of 0.02252. Iteration 1 RMS(Cart)= 0.04738620 RMS(Int)= 0.00783541 Iteration 2 RMS(Cart)= 0.00665472 RMS(Int)= 0.00354540 Iteration 3 RMS(Cart)= 0.00013929 RMS(Int)= 0.00354299 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00354299 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00354299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85187 0.00138 -0.00045 -0.00737 -0.00772 2.84415 R2 2.63527 -0.01694 -0.00343 -0.07961 -0.08266 2.55261 R3 2.09627 0.00076 -0.00028 -0.00065 -0.00093 2.09534 R4 2.90480 0.00419 0.00029 0.01313 0.01323 2.91804 R5 2.12331 0.00028 0.00007 0.00115 0.00122 2.12453 R6 2.87739 0.00065 -0.00010 0.00304 0.00292 2.88031 R7 2.84494 0.00147 -0.00055 -0.00350 -0.00386 2.84108 R8 2.89954 0.01060 0.00022 0.02963 0.02992 2.92946 R9 2.12332 0.00042 0.00007 0.00144 0.00151 2.12483 R10 2.87813 0.00272 -0.00009 0.00576 0.00555 2.88368 R11 2.09106 -0.00033 -0.00036 -0.00362 -0.00397 2.08709 R12 2.12218 0.00028 0.00009 0.00128 0.00137 2.12355 R13 2.87256 0.00181 -0.00008 0.01253 0.01143 2.88398 R14 2.88947 0.01800 -0.00029 0.04938 0.05024 2.93971 R15 2.12852 0.00185 0.00018 0.00542 0.00559 2.13411 R16 2.87548 0.03052 -0.00049 0.05734 0.05485 2.93033 R17 2.11763 0.00014 0.00002 0.00046 0.00048 2.11811 R18 2.11634 0.00106 0.00000 0.00232 0.00232 2.11866 R19 2.85231 0.00250 -0.00037 0.00667 0.00608 2.85839 R20 2.11713 0.00001 0.00001 0.00013 0.00015 2.11728 R21 2.11617 0.00094 0.00000 0.00205 0.00205 2.11822 R22 2.32458 0.07156 -0.00535 0.07581 0.07046 2.39504 R23 2.54078 -0.05593 -0.00523 -0.18423 -0.19102 2.34976 R24 5.62258 -0.00611 -0.00090 -0.04495 -0.04432 5.57827 R25 2.19545 0.06318 -0.00718 0.04121 0.03403 2.22947 A1 1.95885 0.00573 0.00058 0.02350 0.02343 1.98227 A2 1.96330 0.00858 0.00073 0.06306 0.05805 2.02135 A3 1.93644 0.00753 0.00015 0.05744 0.05102 1.98747 A4 1.87098 -0.00728 -0.00046 -0.02638 -0.02633 1.84466 A5 1.94148 0.00353 0.00034 0.01454 0.01443 1.95591 A6 1.90562 0.00383 0.00003 0.01570 0.01585 1.92147 A7 1.92030 0.00282 0.00004 0.01529 0.01539 1.93569 A8 1.92438 -0.00002 0.00030 -0.01104 -0.01107 1.91330 A9 1.90106 -0.00285 -0.00024 -0.00826 -0.00849 1.89257 A10 1.87064 -0.00701 -0.00047 -0.02604 -0.02594 1.84470 A11 1.94256 0.00492 0.00035 0.02024 0.02021 1.96277 A12 1.90981 0.00363 0.00009 0.01398 0.01392 1.92373 A13 1.92688 0.00428 0.00013 0.02094 0.02097 1.94785 A14 1.91248 -0.00186 0.00013 -0.01663 -0.01670 1.89578 A15 1.90121 -0.00398 -0.00023 -0.01289 -0.01301 1.88819 A16 1.94908 0.00235 0.00045 0.01829 0.01871 1.96780 A17 1.93248 0.00779 0.00010 0.05174 0.04563 1.97812 A18 1.96728 0.00989 0.00079 0.06603 0.06199 2.02927 A19 1.91958 0.00081 0.00013 -0.00433 -0.00475 1.91483 A20 1.89035 0.00078 -0.00039 0.00179 0.00155 1.89191 A21 1.94268 0.00202 0.00045 0.00854 0.00823 1.95091 A22 1.93906 0.00033 0.00021 0.00506 0.00544 1.94449 A23 1.83764 -0.00534 -0.00054 -0.02648 -0.02566 1.81197 A24 1.93485 0.00134 0.00015 0.01505 0.01462 1.94947 A25 1.91554 -0.00122 -0.00003 -0.00175 -0.00228 1.91326 A26 1.93202 0.00644 0.00030 0.01908 0.01807 1.95009 A27 1.87788 -0.01167 -0.00046 -0.03991 -0.03804 1.83984 A28 1.91612 -0.00534 -0.00011 -0.00856 -0.00656 1.90956 A29 1.95931 0.01830 0.00049 0.05964 0.05749 2.01681 A30 1.86231 -0.00647 -0.00019 -0.02890 -0.02905 1.83326 A31 1.91697 0.00019 0.00009 0.00187 0.00189 1.91886 A32 1.90357 -0.00258 -0.00010 -0.01238 -0.01227 1.89130 A33 1.91159 0.00144 -0.00009 0.00514 0.00466 1.91625 A34 1.87550 0.00022 0.00000 0.00021 0.00016 1.87566 A35 1.93894 0.00140 0.00021 0.00797 0.00859 1.94752 A36 1.91670 -0.00079 -0.00011 -0.00334 -0.00368 1.91302 A37 1.90756 -0.00076 -0.00014 0.00116 0.00076 1.90831 A38 1.91453 0.00029 0.00006 0.00214 0.00235 1.91688 A39 1.91182 -0.00045 0.00002 -0.00574 -0.00576 1.90606 A40 1.94209 0.00225 0.00025 0.00674 0.00718 1.94927 A41 1.91298 -0.00114 -0.00016 -0.00399 -0.00423 1.90875 A42 1.87452 -0.00021 -0.00002 -0.00055 -0.00059 1.87393 A43 1.99335 0.00618 0.00116 0.07167 0.05411 2.04746 A44 1.97164 0.00040 0.00085 0.05475 0.04057 2.01221 A45 1.91006 0.03613 -0.00005 0.15644 0.13881 2.04887 A46 1.40224 -0.01879 -0.00060 -0.03197 -0.03660 1.36564 A47 2.00988 0.04806 0.00141 0.19622 0.20706 2.21694 A48 2.65129 -0.01734 -0.00011 -0.07403 -0.08826 2.56303 A49 1.09269 0.03054 0.00081 0.11496 0.12021 1.21290 D1 -1.06263 -0.00344 -0.00034 -0.00999 -0.01076 -1.07339 D2 3.12051 -0.00436 -0.00029 -0.02055 -0.02116 3.09936 D3 1.02196 -0.00553 -0.00023 -0.02966 -0.03048 0.99148 D4 1.13588 0.01827 0.00085 0.13727 0.13921 1.27509 D5 -0.96416 0.01735 0.00089 0.12672 0.12881 -0.83535 D6 -3.06272 0.01618 0.00095 0.11761 0.11949 -2.94323 D7 0.00245 0.00094 0.00002 0.00492 0.00503 0.00748 D8 2.21010 0.02182 0.00144 0.14611 0.14857 2.35867 D9 -2.21057 -0.02101 -0.00147 -0.14344 -0.14611 -2.35668 D10 -0.00293 -0.00013 -0.00006 -0.00225 -0.00256 -0.00549 D11 -3.13740 -0.00014 -0.00011 -0.00428 -0.00389 -3.14129 D12 1.02366 -0.00152 -0.00021 -0.00898 -0.00862 1.01504 D13 -1.10766 -0.00500 -0.00042 -0.03438 -0.03339 -1.14105 D14 -1.02392 0.00132 0.00004 0.00608 0.00617 -1.01775 D15 3.13714 -0.00006 -0.00006 0.00138 0.00144 3.13857 D16 1.00582 -0.00354 -0.00027 -0.02401 -0.02333 0.98248 D17 1.07328 -0.00043 -0.00004 -0.00143 -0.00169 1.07159 D18 -1.04884 -0.00181 -0.00014 -0.00613 -0.00643 -1.05527 D19 3.10303 -0.00529 -0.00035 -0.03152 -0.03120 3.07183 D20 -0.99668 0.00760 0.00060 0.03563 0.03622 -0.96046 D21 -3.13034 0.00512 0.00035 0.02516 0.02528 -3.10505 D22 1.09944 0.00547 0.00032 0.02795 0.02802 1.12746 D23 1.05453 0.00103 0.00023 0.00648 0.00714 1.06167 D24 -1.07912 -0.00146 -0.00002 -0.00399 -0.00380 -1.08293 D25 -3.13254 -0.00110 -0.00004 -0.00120 -0.00107 -3.13360 D26 -3.11989 0.00269 0.00031 0.01325 0.01393 -3.10596 D27 1.02964 0.00020 0.00006 0.00278 0.00299 1.03263 D28 -1.02377 0.00055 0.00004 0.00557 0.00573 -1.01805 D29 1.04858 0.00152 0.00015 -0.00096 -0.00038 1.04821 D30 -1.13994 -0.01855 -0.00089 -0.13659 -0.13856 -1.27851 D31 -3.12608 0.00520 0.00023 0.02009 0.02045 -3.10563 D32 0.96858 -0.01486 -0.00081 -0.11554 -0.11774 0.85085 D33 -1.02391 0.00576 0.00022 0.02613 0.02677 -0.99714 D34 3.07075 -0.01431 -0.00082 -0.10950 -0.11142 2.95933 D35 -1.02261 -0.00053 0.00024 0.01027 0.01076 -1.01185 D36 -3.14042 0.00277 0.00020 0.00972 0.00869 -3.13173 D37 1.11402 0.01378 0.00053 0.05708 0.05552 1.16953 D38 -3.14104 -0.00467 0.00002 -0.01049 -0.00973 3.13242 D39 1.02434 -0.00136 -0.00001 -0.01103 -0.01180 1.01254 D40 -1.00441 0.00964 0.00031 0.03632 0.03503 -0.96938 D41 1.04815 -0.00124 0.00014 0.00292 0.00409 1.05224 D42 -1.06965 0.00206 0.00011 0.00238 0.00202 -1.06764 D43 -3.09841 0.01307 0.00044 0.04973 0.04885 -3.04956 D44 3.12979 -0.00489 -0.00034 -0.02506 -0.02525 3.10454 D45 -1.10222 -0.00603 -0.00035 -0.03100 -0.03113 -1.13335 D46 0.99586 -0.00770 -0.00060 -0.03953 -0.04029 0.95557 D47 1.08345 0.00255 0.00010 0.00794 0.00769 1.09114 D48 3.13463 0.00142 0.00009 0.00200 0.00181 3.13644 D49 -1.05048 -0.00025 -0.00016 -0.00653 -0.00735 -1.05783 D50 -1.02617 0.00091 0.00000 0.00044 0.00011 -1.02607 D51 1.02500 -0.00022 -0.00001 -0.00549 -0.00578 1.01923 D52 3.12308 -0.00189 -0.00026 -0.01403 -0.01494 3.10815 D53 -0.00287 0.00062 -0.00005 -0.00014 -0.00063 -0.00349 D54 2.12446 0.00438 0.00023 0.01693 0.01612 2.14058 D55 -2.09037 0.00431 0.00023 0.01277 0.01171 -2.07866 D56 -2.11296 -0.00109 -0.00009 0.00093 0.00088 -2.11208 D57 0.01437 0.00268 0.00019 0.01800 0.01763 0.03200 D58 2.08272 0.00261 0.00019 0.01384 0.01322 2.09594 D59 2.13324 0.00449 0.00035 0.02119 0.02022 2.15346 D60 -2.02262 0.00826 0.00063 0.03826 0.03697 -1.98565 D61 0.04574 0.00819 0.00063 0.03411 0.03256 0.07829 D62 -0.59058 0.02934 0.00072 0.19049 0.19241 -0.39816 D63 -2.78853 -0.02636 -0.00076 -0.13456 -0.13604 -2.92458 D64 1.48877 0.02818 0.00080 0.17397 0.17577 1.66455 D65 -0.70919 -0.02752 -0.00069 -0.15108 -0.15268 -0.86187 D66 -2.69593 0.02609 0.00081 0.17225 0.17454 -2.52140 D67 1.38930 -0.02962 -0.00067 -0.15280 -0.15392 1.23538 D68 -2.57146 0.00251 0.00062 0.01578 0.02012 -2.55133 D69 1.00070 0.00905 0.00038 0.01287 0.00687 1.00757 D70 -0.46211 0.00445 0.00059 0.02363 0.02603 -0.43608 D71 3.11004 0.01100 0.00035 0.02072 0.01277 3.12282 D72 1.63771 0.00442 0.00062 0.02934 0.03204 1.66975 D73 -1.07332 0.01097 0.00037 0.02642 0.01879 -1.05453 D74 0.00531 0.00087 0.00006 0.00342 0.00332 0.00863 D75 2.12235 0.00218 0.00020 0.01124 0.01148 2.13382 D76 -2.09009 0.00259 0.00023 0.01217 0.01247 -2.07762 D77 -2.11545 -0.00125 -0.00013 -0.00757 -0.00793 -2.12338 D78 0.00159 0.00006 0.00001 0.00025 0.00023 0.00182 D79 2.07233 0.00047 0.00005 0.00119 0.00122 2.07356 D80 2.09535 -0.00189 -0.00018 -0.01066 -0.01111 2.08424 D81 -2.07079 -0.00059 -0.00005 -0.00284 -0.00296 -2.07375 D82 -0.00005 -0.00018 -0.00001 -0.00190 -0.00196 -0.00201 D83 -1.16890 0.01230 0.00036 0.07323 0.08095 -1.08795 D84 2.87236 -0.02598 -0.00173 -0.19450 -0.20302 2.66934 D85 1.04821 -0.01012 -0.00050 -0.08605 -0.07806 0.97015 D86 -3.02448 0.04471 0.00146 0.23274 0.21978 -2.80470 Item Value Threshold Converged? Maximum Force 0.071562 0.000450 NO RMS Force 0.014170 0.000300 NO Maximum Displacement 0.302260 0.001800 NO RMS Displacement 0.047395 0.001200 NO Predicted change in Energy=-9.528260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288112 0.048861 -0.090772 2 6 0 0.211986 -0.032115 0.000623 3 6 0 -0.669554 2.343681 -0.009784 4 6 0 -1.761863 1.313840 -0.091050 5 1 0 -1.761865 -0.607924 -0.848165 6 1 0 -2.542635 1.488462 -0.852422 7 6 0 0.746365 0.683605 -1.258983 8 1 0 1.869894 0.662139 -1.259177 9 6 0 0.216476 2.114797 -1.261064 10 1 0 1.084526 2.836327 -1.296416 11 1 0 -1.070790 3.393425 0.026969 12 1 0 0.575777 -1.095044 0.042813 13 6 0 0.179720 2.114509 1.237142 14 1 0 1.015491 2.860515 1.272868 15 1 0 -0.463577 2.286388 2.139138 16 6 0 0.700530 0.694447 1.248259 17 1 0 1.819687 0.664270 1.291906 18 1 0 0.315781 0.164600 2.158023 19 6 0 0.360034 -0.074569 -2.561250 20 6 0 -0.673741 2.496724 -2.471933 21 8 0 0.095154 -1.309691 -2.458222 22 8 0 0.950969 0.299973 -3.589191 23 8 0 -1.199839 3.534440 -2.667546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505059 0.000000 3 C 2.378103 2.534092 0.000000 4 C 1.350782 2.390832 1.503435 0.000000 5 H 1.108807 2.224429 3.256992 2.065527 0.000000 6 H 2.055819 3.260027 2.224831 1.104439 2.237064 7 C 2.430373 1.544158 2.514195 2.837688 2.850971 8 H 3.422613 2.194936 3.292015 3.870258 3.869324 9 C 2.810953 2.490202 1.550205 2.433986 3.390801 10 H 3.853953 3.266740 2.230452 3.445694 4.490627 11 H 3.353685 3.657940 1.124413 2.194581 4.153822 12 H 2.190992 1.124253 3.657656 3.359346 2.548666 13 C 2.860907 2.477501 1.525978 2.484936 3.940799 14 H 3.882202 3.260603 2.179836 3.459215 4.923672 15 H 3.264794 3.225691 2.159530 2.757740 4.357358 16 C 2.482837 1.524192 2.485915 2.870675 3.486338 17 H 3.456724 2.176480 3.272787 3.893843 4.361868 18 H 2.764588 2.168835 3.227795 3.270426 3.735046 19 C 2.972353 2.566498 3.663054 3.540059 2.778774 20 C 3.469786 3.645967 2.466905 2.872600 3.668716 21 O 3.060050 2.773404 4.463939 3.991858 2.556028 22 O 4.161186 3.680101 4.428881 4.541407 3.961940 23 O 4.335530 4.672547 2.960205 3.447502 4.559079 6 7 8 9 10 6 H 0.000000 7 C 3.410368 0.000000 8 H 4.507624 1.123735 0.000000 9 C 2.858667 1.526139 2.200912 0.000000 10 H 3.894890 2.179442 2.311987 1.129321 0.000000 11 H 2.562916 3.506972 4.214465 2.225077 2.589805 12 H 4.147342 2.210739 2.541183 3.483142 4.184261 13 C 3.488470 2.932442 3.346292 2.498476 2.785428 14 H 4.365735 3.349871 3.460363 2.759588 2.570324 15 H 3.729423 3.947164 4.430780 3.471784 3.808160 16 C 3.944799 2.507684 2.766891 2.923765 3.348204 17 H 4.930242 2.767568 2.551577 3.345440 3.457991 18 H 4.357285 3.482916 3.786828 3.937421 4.434213 19 C 3.713307 1.555627 2.125514 2.550376 3.255458 20 C 2.670613 2.602951 3.362524 1.550664 2.142119 21 O 4.167276 2.415673 2.911276 3.629742 4.417931 22 O 4.594310 2.370422 2.530722 3.041915 3.421658 23 O 3.046934 3.728139 4.433609 2.449393 2.754212 11 12 13 14 15 11 H 0.000000 12 H 4.780982 0.000000 13 C 2.159610 3.447392 0.000000 14 H 2.487734 4.165673 1.120854 0.000000 15 H 2.460791 4.112045 1.121147 1.807675 0.000000 16 C 3.451609 2.161236 1.512595 2.188985 2.164044 17 H 4.171715 2.490529 2.189905 2.338928 2.926152 18 H 4.109657 2.475563 2.160713 2.922508 2.260473 19 C 4.557754 2.805184 4.387750 4.872863 5.324105 20 C 2.684443 4.559172 3.825143 4.124243 4.620648 21 O 5.445631 2.555826 5.038651 5.670861 5.863419 22 O 5.170451 3.908746 5.213526 5.495466 6.225796 23 O 2.701287 5.650751 4.377896 4.570418 5.020351 16 17 18 19 20 16 C 0.000000 17 H 1.120414 0.000000 18 H 1.120911 1.805980 0.000000 19 C 3.901241 4.186081 4.725536 0.000000 20 C 4.356220 4.872531 5.277732 2.772764 0.000000 21 O 4.256882 4.575368 4.850972 1.267400 3.883322 22 O 4.859964 4.971166 5.783792 1.243442 2.951892 23 O 5.197162 5.747406 6.077750 3.933123 1.179787 21 22 23 21 O 0.000000 22 O 2.145350 0.000000 23 O 5.018609 3.992140 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 0.690919 -0.901334 1.437421 2 6 0 0.554111 -1.477375 0.053707 3 6 0 1.459155 0.889500 0.074299 4 6 0 1.178282 0.358374 1.452461 5 1 0 -0.175129 -1.055529 2.112430 6 1 0 0.628447 1.032122 2.133292 7 6 0 -0.448838 -0.562539 -0.682222 8 1 0 -0.602121 -0.934803 -1.731366 9 6 0 0.100122 0.861404 -0.670937 10 1 0 0.197502 1.234503 -1.732389 11 1 0 1.899133 1.924068 0.094094 12 1 0 0.188172 -2.540230 0.072976 13 6 0 2.434529 -0.028936 -0.656268 14 1 0 2.610630 0.350153 -1.696265 15 1 0 3.417116 -0.001192 -0.117081 16 6 0 1.898925 -1.443513 -0.662876 17 1 0 1.784159 -1.837871 -1.705296 18 1 0 2.618809 -2.115979 -0.128089 19 6 0 -1.868518 -0.636596 -0.050556 20 6 0 -0.784857 1.913816 0.045863 21 8 0 -2.154103 -1.674786 0.617953 22 8 0 -2.777695 -0.122694 -0.725428 23 8 0 -0.549414 3.060974 0.189018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1015040 0.9016068 0.6284897 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 466.0091910459 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 -0.000092 0.009214 -0.033148 Ang= -3.94 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) = 0.742525606599E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0016 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 0.014794917 0.008252488 -0.037686876 2 6 0.000664214 -0.017100765 0.013918947 3 6 -0.020214787 0.014482991 0.012862318 4 6 0.017853155 0.002456883 -0.035782239 5 1 -0.005264237 -0.022163704 0.021813121 6 1 -0.018370759 0.012462077 0.022044174 7 6 -0.022919264 0.024274345 0.017082323 8 1 -0.001163494 0.000831115 0.000247418 9 6 0.006939911 -0.035943490 -0.011571761 10 1 -0.003576132 0.001604500 -0.007560154 11 1 0.000191931 -0.001693497 -0.004137688 12 1 -0.001500084 0.000673573 -0.005897615 13 6 0.003755036 0.004233971 -0.000024041 14 1 -0.000047706 -0.000947943 -0.000440533 15 1 -0.001086381 0.001754001 -0.000419284 16 6 0.002611478 -0.002748991 0.001083069 17 1 -0.000611134 0.001187094 -0.000379407 18 1 0.000725296 -0.001442722 -0.000018596 19 6 0.043911421 -0.075228556 0.014840027 20 6 0.024762561 0.042021212 0.054991734 21 8 -0.030607467 0.015919661 0.016423659 22 8 -0.002507404 0.051615415 -0.040774007 23 8 -0.008341073 -0.024499657 -0.030614589 ------------------------------------------------------------------- Cartesian Forces: Max 0.075228556 RMS 0.020933756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044697603 RMS 0.008403588 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= -8.34D-02 DEPred=-9.53D-02 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 8.4853D-01 2.3313D+00 Trust test= 8.75D-01 RLast= 7.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00660 0.00734 0.01087 0.01140 Eigenvalues --- 0.01494 0.02089 0.02102 0.02409 0.02875 Eigenvalues --- 0.03287 0.03661 0.03837 0.04298 0.04501 Eigenvalues --- 0.04588 0.04729 0.04840 0.05112 0.05190 Eigenvalues --- 0.05344 0.05700 0.06624 0.07657 0.07839 Eigenvalues --- 0.07923 0.08071 0.08585 0.08799 0.09667 Eigenvalues --- 0.09856 0.10030 0.10832 0.12141 0.12949 Eigenvalues --- 0.15956 0.18800 0.19412 0.21241 0.24068 Eigenvalues --- 0.25550 0.26092 0.27038 0.27321 0.27720 Eigenvalues --- 0.28230 0.29414 0.29747 0.29780 0.29885 Eigenvalues --- 0.31457 0.31461 0.31576 0.31580 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31584 Eigenvalues --- 0.40610 0.47838 0.88158 RFO step: Lambda=-7.54241722D-02 EMin= 4.33944603D-03 Quartic linear search produced a step of 0.60987. Iteration 1 RMS(Cart)= 0.05451782 RMS(Int)= 0.01367190 Iteration 2 RMS(Cart)= 0.01045975 RMS(Int)= 0.00879612 Iteration 3 RMS(Cart)= 0.00046806 RMS(Int)= 0.00878686 Iteration 4 RMS(Cart)= 0.00002940 RMS(Int)= 0.00878683 Iteration 5 RMS(Cart)= 0.00000181 RMS(Int)= 0.00878683 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00878683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84415 -0.00101 -0.00471 -0.00564 -0.00994 2.83421 R2 2.55261 0.02064 -0.05041 0.08052 0.03214 2.58474 R3 2.09534 0.00048 -0.00057 0.00063 0.00006 2.09540 R4 2.91804 -0.00303 0.00807 -0.01207 -0.00423 2.91381 R5 2.12453 -0.00134 0.00075 -0.00447 -0.00372 2.12081 R6 2.88031 0.00029 0.00178 0.00245 0.00391 2.88421 R7 2.84108 -0.00113 -0.00236 -0.00379 -0.00493 2.83615 R8 2.92946 0.00367 0.01825 0.00020 0.01855 2.94801 R9 2.12483 -0.00178 0.00092 -0.00600 -0.00508 2.11975 R10 2.88368 0.00161 0.00338 0.00247 0.00493 2.88861 R11 2.08709 -0.00024 -0.00242 -0.00090 -0.00333 2.08376 R12 2.12355 -0.00118 0.00083 -0.00391 -0.00307 2.12048 R13 2.88398 -0.00431 0.00697 -0.02090 -0.01301 2.87097 R14 2.93971 0.00259 0.03064 0.00267 0.03870 2.97841 R15 2.13411 -0.00149 0.00341 -0.00603 -0.00262 2.13149 R16 2.93033 -0.01390 0.03345 -0.08432 -0.05581 2.87453 R17 2.11811 -0.00068 0.00029 -0.00227 -0.00198 2.11613 R18 2.11866 0.00055 0.00142 0.00096 0.00238 2.12104 R19 2.85839 0.00288 0.00371 0.00936 0.01126 2.86965 R20 2.11728 -0.00066 0.00009 -0.00210 -0.00201 2.11526 R21 2.11822 0.00042 0.00125 0.00061 0.00186 2.12007 R22 2.39504 -0.00778 0.04297 -0.07173 -0.02876 2.36628 R23 2.34976 0.04470 -0.11650 0.20853 0.08716 2.43692 R24 5.57827 -0.00311 -0.02703 -0.03657 -0.06238 5.51589 R25 2.22947 -0.01275 0.02075 -0.08166 -0.06091 2.16857 A1 1.98227 -0.00121 0.01429 -0.00551 0.00694 1.98921 A2 2.02135 0.00299 0.03541 0.02821 0.04732 2.06867 A3 1.98747 0.00908 0.03112 0.07592 0.09220 2.07967 A4 1.84466 -0.00232 -0.01606 -0.00678 -0.02187 1.82279 A5 1.95591 -0.00113 0.00880 -0.00255 0.00540 1.96131 A6 1.92147 0.00453 0.00966 0.00971 0.01951 1.94098 A7 1.93569 0.00353 0.00939 0.01176 0.02071 1.95640 A8 1.91330 -0.00537 -0.00675 -0.02451 -0.03087 1.88243 A9 1.89257 0.00063 -0.00518 0.01126 0.00558 1.89815 A10 1.84470 -0.00108 -0.01582 -0.00201 -0.01666 1.82804 A11 1.96277 0.00007 0.01232 0.00327 0.01456 1.97733 A12 1.92373 0.00362 0.00849 0.00786 0.01604 1.93976 A13 1.94785 0.00356 0.01279 0.01469 0.02660 1.97445 A14 1.89578 -0.00595 -0.01018 -0.02942 -0.03905 1.85673 A15 1.88819 -0.00040 -0.00794 0.00427 -0.00376 1.88443 A16 1.96780 -0.00181 0.01141 -0.00108 0.00984 1.97763 A17 1.97812 0.00911 0.02783 0.07237 0.08450 2.06261 A18 2.02927 0.00368 0.03780 0.03317 0.05577 2.08504 A19 1.91483 -0.00084 -0.00290 -0.00575 -0.00883 1.90600 A20 1.89191 0.00587 0.00095 0.02099 0.02159 1.91350 A21 1.95091 -0.00371 0.00502 -0.01472 -0.01409 1.93682 A22 1.94449 -0.00253 0.00332 -0.01131 -0.00894 1.93556 A23 1.81197 0.00174 -0.01565 0.00294 -0.01219 1.79978 A24 1.94947 -0.00095 0.00892 0.00606 0.01966 1.96912 A25 1.91326 -0.00011 -0.00139 0.00946 0.00663 1.91989 A26 1.95009 0.00269 0.01102 0.00898 0.01738 1.96747 A27 1.83984 -0.00650 -0.02320 -0.02978 -0.05245 1.78739 A28 1.90956 -0.00066 -0.00400 0.00929 0.00916 1.91872 A29 2.01681 0.01026 0.03506 0.03190 0.06558 2.08238 A30 1.83326 -0.00581 -0.01772 -0.03181 -0.04955 1.78371 A31 1.91886 -0.00057 0.00115 -0.00296 -0.00191 1.91695 A32 1.89130 -0.00190 -0.00748 -0.00719 -0.01429 1.87701 A33 1.91625 0.00250 0.00284 0.01007 0.01226 1.92851 A34 1.87566 0.00043 0.00010 0.00062 0.00058 1.87625 A35 1.94752 -0.00082 0.00524 -0.00521 0.00068 1.94820 A36 1.91302 0.00027 -0.00225 0.00434 0.00183 1.91484 A37 1.90831 0.00059 0.00046 0.00782 0.00826 1.91658 A38 1.91688 0.00023 0.00143 -0.00144 0.00018 1.91706 A39 1.90606 -0.00081 -0.00352 -0.00337 -0.00711 1.89895 A40 1.94927 -0.00078 0.00438 -0.00875 -0.00435 1.94492 A41 1.90875 0.00067 -0.00258 0.00540 0.00280 1.91155 A42 1.87393 0.00008 -0.00036 0.00024 -0.00012 1.87381 A43 2.04746 -0.01039 0.03300 -0.02077 -0.02532 2.02214 A44 2.01221 -0.00164 0.02474 0.02454 0.00719 2.01940 A45 2.04887 0.02847 0.08466 0.11899 0.17286 2.22173 A46 1.36564 0.00308 -0.02232 0.03920 0.00555 1.37119 A47 2.21694 0.03120 0.12628 0.10782 0.25031 2.46725 A48 2.56303 -0.02918 -0.05383 -0.09950 -0.18246 2.38057 A49 1.21290 0.00644 0.07331 0.02721 0.10527 1.31817 D1 -1.07339 0.00156 -0.00656 0.01297 0.00513 -1.06825 D2 3.09936 -0.00062 -0.01290 0.00441 -0.00910 3.09026 D3 0.99148 -0.00378 -0.01859 -0.01486 -0.03385 0.95762 D4 1.27509 0.01759 0.08490 0.15566 0.24071 1.51580 D5 -0.83535 0.01541 0.07856 0.14710 0.22648 -0.60887 D6 -2.94323 0.01226 0.07287 0.12783 0.20173 -2.74151 D7 0.00748 0.00064 0.00307 0.00033 0.00330 0.01078 D8 2.35867 0.01354 0.09061 0.12227 0.21732 2.57599 D9 -2.35668 -0.01237 -0.08911 -0.11831 -0.21280 -2.56948 D10 -0.00549 0.00054 -0.00156 0.00362 0.00122 -0.00427 D11 -3.14129 0.00134 -0.00237 0.00228 0.00109 -3.14020 D12 1.01504 0.00127 -0.00526 0.00650 0.00402 1.01906 D13 -1.14105 0.00082 -0.02037 -0.00609 -0.02671 -1.16776 D14 -1.01775 0.00052 0.00376 0.00163 0.00546 -1.01229 D15 3.13857 0.00045 0.00088 0.00584 0.00839 -3.13622 D16 0.98248 0.00000 -0.01423 -0.00675 -0.02233 0.96015 D17 1.07159 0.00006 -0.00103 0.00723 0.00515 1.07674 D18 -1.05527 -0.00001 -0.00392 0.01145 0.00808 -1.04719 D19 3.07183 -0.00046 -0.01903 -0.00114 -0.02265 3.04918 D20 -0.96046 0.00186 0.02209 0.00565 0.02726 -0.93320 D21 -3.10505 0.00230 0.01542 0.01237 0.02712 -3.07793 D22 1.12746 0.00255 0.01709 0.01490 0.03132 1.15877 D23 1.06167 -0.00146 0.00435 -0.01117 -0.00601 1.05566 D24 -1.08293 -0.00102 -0.00232 -0.00446 -0.00614 -1.08907 D25 -3.13360 -0.00077 -0.00065 -0.00193 -0.00195 -3.13555 D26 -3.10596 -0.00001 0.00849 -0.00467 0.00395 -3.10201 D27 1.03263 0.00042 0.00182 0.00204 0.00381 1.03644 D28 -1.01805 0.00067 0.00349 0.00457 0.00801 -1.01004 D29 1.04821 -0.00160 -0.00023 -0.01497 -0.01379 1.03441 D30 -1.27851 -0.01739 -0.08451 -0.15879 -0.24420 -1.52270 D31 -3.10563 0.00211 0.01247 0.00372 0.01655 -3.08908 D32 0.85085 -0.01368 -0.07180 -0.14009 -0.21386 0.63699 D33 -0.99714 0.00419 0.01633 0.01688 0.03345 -0.96369 D34 2.95933 -0.01161 -0.06795 -0.12693 -0.19695 2.76238 D35 -1.01185 -0.00116 0.00656 0.01028 0.01678 -0.99507 D36 -3.13173 -0.00203 0.00530 -0.01389 -0.01153 3.13992 D37 1.16953 0.00713 0.03386 0.03581 0.06673 1.23626 D38 3.13242 -0.00263 -0.00593 -0.00103 -0.00585 3.12657 D39 1.01254 -0.00350 -0.00720 -0.02520 -0.03416 0.97838 D40 -0.96938 0.00567 0.02136 0.02450 0.04410 -0.92528 D41 1.05224 -0.00048 0.00249 0.00367 0.00830 1.06054 D42 -1.06764 -0.00135 0.00123 -0.02050 -0.02001 -1.08765 D43 -3.04956 0.00782 0.02979 0.02920 0.05825 -2.99131 D44 3.10454 -0.00185 -0.01540 -0.01244 -0.02718 3.07736 D45 -1.13335 -0.00275 -0.01899 -0.01751 -0.03568 -1.16903 D46 0.95557 -0.00210 -0.02457 -0.01066 -0.03501 0.92056 D47 1.09114 0.00083 0.00469 0.00236 0.00609 1.09723 D48 3.13644 -0.00007 0.00110 -0.00270 -0.00241 3.13402 D49 -1.05783 0.00058 -0.00448 0.00414 -0.00174 -1.05957 D50 -1.02607 0.00027 0.00007 -0.00059 -0.00109 -1.02716 D51 1.01923 -0.00063 -0.00352 -0.00565 -0.00960 1.00963 D52 3.10815 0.00002 -0.00911 0.00119 -0.00892 3.09922 D53 -0.00349 -0.00038 -0.00038 -0.00971 -0.01161 -0.01510 D54 2.14058 0.00247 0.00983 0.01367 0.02085 2.16143 D55 -2.07866 0.00124 0.00714 0.00044 0.00728 -2.07138 D56 -2.11208 -0.00161 0.00054 -0.00930 -0.00912 -2.12120 D57 0.03200 0.00124 0.01075 0.01408 0.02334 0.05533 D58 2.09594 0.00001 0.00806 0.00085 0.00977 2.10571 D59 2.15346 -0.00160 0.01233 -0.00963 -0.00046 2.15300 D60 -1.98565 0.00125 0.02255 0.01374 0.03199 -1.95366 D61 0.07829 0.00002 0.01985 0.00051 0.01842 0.09672 D62 -0.39816 0.02002 0.11735 0.13932 0.24934 -0.14883 D63 -2.92458 -0.01584 -0.08297 -0.09476 -0.16858 -3.09316 D64 1.66455 0.01821 0.10720 0.12696 0.22539 1.88993 D65 -0.86187 -0.01765 -0.09312 -0.10711 -0.19253 -1.05440 D66 -2.52140 0.01576 0.10645 0.11837 0.21733 -2.30407 D67 1.23538 -0.02010 -0.09387 -0.11571 -0.20059 1.03479 D68 -2.55133 -0.00716 0.01227 -0.02811 -0.00779 -2.55912 D69 1.00757 0.00186 0.00419 -0.03896 -0.04919 0.95837 D70 -0.43608 -0.00574 0.01587 -0.01822 0.00069 -0.43539 D71 3.12282 0.00328 0.00779 -0.02907 -0.04071 3.08211 D72 1.66975 -0.00461 0.01954 -0.01028 0.01417 1.68392 D73 -1.05453 0.00441 0.01146 -0.02112 -0.02723 -1.08177 D74 0.00863 0.00020 0.00203 0.00142 0.00316 0.01179 D75 2.13382 0.00038 0.00700 -0.00081 0.00617 2.13999 D76 -2.07762 0.00043 0.00761 -0.00243 0.00514 -2.07248 D77 -2.12338 -0.00025 -0.00483 0.00170 -0.00346 -2.12684 D78 0.00182 -0.00007 0.00014 -0.00053 -0.00045 0.00137 D79 2.07356 -0.00002 0.00075 -0.00216 -0.00148 2.07208 D80 2.08424 -0.00045 -0.00678 0.00136 -0.00580 2.07844 D81 -2.07375 -0.00027 -0.00181 -0.00087 -0.00279 -2.07654 D82 -0.00201 -0.00022 -0.00120 -0.00249 -0.00382 -0.00583 D83 -1.08795 0.01326 0.04937 0.07922 0.13746 -0.95049 D84 2.66934 -0.00841 -0.12382 -0.10391 -0.25469 2.41464 D85 0.97015 -0.00993 -0.04761 -0.07428 -0.09948 0.87067 D86 -2.80470 0.02520 0.13404 0.11522 0.19497 -2.60973 Item Value Threshold Converged? Maximum Force 0.044698 0.000450 NO RMS Force 0.008404 0.000300 NO Maximum Displacement 0.268355 0.001800 NO RMS Displacement 0.058336 0.001200 NO Predicted change in Energy=-6.995833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263704 0.027643 -0.150247 2 6 0 0.226420 -0.056815 -0.002601 3 6 0 -0.679038 2.349469 -0.026831 4 6 0 -1.750065 1.306027 -0.155716 5 1 0 -1.781573 -0.749931 -0.747503 6 1 0 -2.645437 1.519917 -0.762722 7 6 0 0.777703 0.683642 -1.237644 8 1 0 1.899291 0.667006 -1.207822 9 6 0 0.257039 2.110822 -1.251770 10 1 0 1.121023 2.835037 -1.287606 11 1 0 -1.082120 3.395105 0.022542 12 1 0 0.590957 -1.116860 0.051574 13 6 0 0.173511 2.113346 1.219758 14 1 0 1.005068 2.862318 1.258794 15 1 0 -0.480492 2.288148 2.115033 16 6 0 0.701264 0.689611 1.241119 17 1 0 1.819201 0.668473 1.293177 18 1 0 0.313684 0.159689 2.150850 19 6 0 0.443345 -0.102227 -2.562306 20 6 0 -0.602786 2.578344 -2.416231 21 8 0 -0.046122 -1.244774 -2.410776 22 8 0 0.911831 0.409250 -3.649452 23 8 0 -1.198581 3.488417 -2.781853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499801 0.000000 3 C 2.397487 2.571117 0.000000 4 C 1.367787 2.405675 1.500828 0.000000 5 H 1.108839 2.251072 3.367676 2.139666 0.000000 6 H 2.123957 3.363247 2.257525 1.102677 2.428725 7 C 2.404186 1.541921 2.522527 2.819139 2.974099 8 H 3.395849 2.185171 3.297454 3.851373 3.970940 9 C 2.804576 2.502001 1.560022 2.424355 3.548821 10 H 3.855123 3.288519 2.250677 3.444154 4.644219 11 H 3.376778 3.691701 1.121725 2.200494 4.273585 12 H 2.188695 1.122283 3.692489 3.375460 2.530229 13 C 2.879697 2.491296 1.528586 2.498766 3.986329 14 H 3.894625 3.273949 2.179921 3.466069 4.983868 15 H 3.294662 3.237738 2.151920 2.780769 4.372282 16 C 2.497038 1.526259 2.503609 2.887928 3.491615 17 H 3.463876 2.177621 3.287760 3.904539 4.375136 18 H 2.792962 2.166065 3.243907 3.300514 3.690252 19 C 2.957856 2.569281 3.701241 3.547661 2.943347 20 C 3.475281 3.668413 2.401548 2.836366 3.905331 21 O 2.865579 2.699043 4.359170 3.807270 2.454208 22 O 4.137996 3.739856 4.406665 4.482866 4.125462 23 O 4.348166 4.724779 3.026098 3.458838 4.737305 6 7 8 9 10 6 H 0.000000 7 C 3.555671 0.000000 8 H 4.645441 1.122108 0.000000 9 C 3.002117 1.519254 2.187128 0.000000 10 H 4.023837 2.179189 2.304869 1.127936 0.000000 11 H 2.564552 3.521227 4.224350 2.250911 2.623739 12 H 4.253225 2.222332 2.545583 3.496875 4.206169 13 C 3.496977 2.906531 3.311096 2.472940 2.775877 14 H 4.383463 3.321223 3.420997 2.725293 2.549185 15 H 3.682205 3.924020 4.396911 3.451196 3.800249 16 C 3.988132 2.479948 2.726370 2.903734 3.342679 17 H 4.988454 2.736787 2.502282 3.316244 3.441206 18 H 4.369842 3.460018 3.748625 3.922748 4.430831 19 C 3.925612 1.576107 2.132165 2.578720 3.272861 20 C 2.833158 2.623874 3.372515 1.521133 2.076344 21 O 4.137153 2.402855 2.981046 3.563036 4.389600 22 O 4.713910 2.431070 2.646332 3.012139 3.392126 23 O 3.169428 3.762585 4.476019 2.521458 2.835532 11 12 13 14 15 11 H 0.000000 12 H 4.812261 0.000000 13 C 2.157045 3.460223 0.000000 14 H 2.483653 4.178842 1.119808 0.000000 15 H 2.442504 4.123099 1.122405 1.808232 0.000000 16 C 3.461949 2.165761 1.518552 2.193916 2.171541 17 H 4.179318 2.497514 2.191197 2.340289 2.930423 18 H 4.116538 2.472532 2.168722 2.928819 2.272078 19 C 4.608667 2.807781 4.391534 4.868763 5.333372 20 C 2.616194 4.601045 3.746902 4.021398 4.542193 21 O 5.340674 2.546644 4.950351 5.607044 5.757878 22 O 5.135631 4.016162 5.211359 5.487906 6.220780 23 O 2.808362 5.695553 4.448184 4.644878 5.092718 16 17 18 19 20 16 C 0.000000 17 H 1.119348 0.000000 18 H 1.121893 1.805836 0.000000 19 C 3.893529 4.165538 4.722207 0.000000 20 C 4.317878 4.824245 5.248623 2.881178 0.000000 21 O 4.199615 4.567189 4.786481 1.252179 3.863436 22 O 4.903124 5.031908 5.836399 1.289564 2.918881 23 O 5.256142 5.802151 6.139945 3.954345 1.147555 21 22 23 21 O 0.000000 22 O 2.277671 0.000000 23 O 4.885586 3.832471 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 0.733931 -0.863256 1.413232 2 6 0 0.726914 -1.439982 0.028768 3 6 0 1.339723 1.055718 0.109966 4 6 0 1.067137 0.462452 1.461341 5 1 0 0.020632 -1.268411 2.159274 6 1 0 0.606948 1.086921 2.245027 7 6 0 -0.346604 -0.626071 -0.721317 8 1 0 -0.419800 -0.996974 -1.777820 9 6 0 0.015660 0.848999 -0.688653 10 1 0 0.072894 1.254297 -1.739699 11 1 0 1.664896 2.128380 0.153846 12 1 0 0.502108 -2.539512 0.025136 13 6 0 2.418203 0.265947 -0.631465 14 1 0 2.556550 0.685518 -1.660441 15 1 0 3.383372 0.408020 -0.076438 16 6 0 2.063126 -1.209952 -0.672012 17 1 0 2.010752 -1.589353 -1.723797 18 1 0 2.855845 -1.800997 -0.142005 19 6 0 -1.782674 -0.915904 -0.140100 20 6 0 -0.929049 1.833100 -0.015662 21 8 0 -1.857447 -1.850065 0.690385 22 8 0 -2.758645 -0.323030 -0.739227 23 8 0 -1.020458 2.943821 0.257883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0961775 0.9069987 0.6350787 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 465.6247457977 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998248 -0.006072 0.002759 -0.058789 Ang= -6.78 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) = 0.139726831627E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0003 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 -0.003922989 0.024325482 -0.023515183 2 6 -0.000862811 -0.003014977 0.008357226 3 6 -0.009015770 0.001540620 0.012152553 4 6 0.017495142 -0.019833178 -0.026202795 5 1 -0.000225635 -0.008052801 0.018606222 6 1 -0.006390372 0.006665321 0.019744575 7 6 -0.006243117 0.005145803 -0.006904473 8 1 0.000269323 0.002610813 0.000983626 9 6 -0.005534674 -0.011565091 -0.016114429 10 1 0.000391254 0.001216342 -0.002072650 11 1 -0.000108108 -0.001598978 -0.005036240 12 1 -0.001016860 0.000925510 -0.006343161 13 6 -0.001235853 0.000354570 0.002644683 14 1 0.000410386 -0.001062454 -0.000538482 15 1 0.000418950 0.000798114 0.000006540 16 6 -0.003310023 -0.001364885 0.003140522 17 1 -0.000260598 0.001099487 -0.000639731 18 1 0.000943207 -0.000001593 0.000051340 19 6 0.033466991 0.000643344 -0.035160784 20 6 0.052928504 -0.027499732 0.057306474 21 8 -0.003740262 0.012053883 -0.007021666 22 8 -0.031481295 -0.009218626 0.046214346 23 8 -0.032975389 0.025833028 -0.039658512 ------------------------------------------------------------------- Cartesian Forces: Max 0.057306474 RMS 0.017172197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050242905 RMS 0.007349986 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= -6.03D-02 DEPred=-7.00D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0199D+00 Trust test= 8.62D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00501 0.00577 0.00650 0.00710 Eigenvalues --- 0.01379 0.01533 0.02065 0.02309 0.02873 Eigenvalues --- 0.03204 0.03675 0.03943 0.04126 0.04378 Eigenvalues --- 0.04525 0.04626 0.04902 0.05052 0.05106 Eigenvalues --- 0.05318 0.05636 0.06199 0.06873 0.07737 Eigenvalues --- 0.07921 0.08062 0.08269 0.09080 0.09319 Eigenvalues --- 0.09954 0.10929 0.11716 0.12184 0.13993 Eigenvalues --- 0.15970 0.18998 0.21625 0.23525 0.24664 Eigenvalues --- 0.25533 0.26076 0.27221 0.27313 0.27701 Eigenvalues --- 0.29200 0.29532 0.29768 0.29798 0.29925 Eigenvalues --- 0.31461 0.31465 0.31577 0.31580 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31632 Eigenvalues --- 0.42459 0.62052 0.93750 RFO step: Lambda=-5.63216259D-02 EMin= 4.26902772D-03 Quartic linear search produced a step of 0.64108. Iteration 1 RMS(Cart)= 0.05185769 RMS(Int)= 0.02592700 Iteration 2 RMS(Cart)= 0.02733587 RMS(Int)= 0.01142476 Iteration 3 RMS(Cart)= 0.00199469 RMS(Int)= 0.01127740 Iteration 4 RMS(Cart)= 0.00004471 RMS(Int)= 0.01127735 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.01127735 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.01127735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83421 0.00051 -0.00637 -0.00176 -0.00762 2.82659 R2 2.58474 -0.01121 0.02060 -0.03619 -0.01235 2.57239 R3 2.09540 -0.00427 0.00004 -0.01522 -0.01518 2.08022 R4 2.91381 0.00196 -0.00271 0.00171 -0.00117 2.91263 R5 2.12081 -0.00151 -0.00239 -0.00624 -0.00862 2.11218 R6 2.88421 0.00036 0.00250 0.00336 0.00540 2.88962 R7 2.83615 -0.00220 -0.00316 -0.01261 -0.01364 2.82251 R8 2.94801 0.00408 0.01189 0.02034 0.03184 2.97985 R9 2.11975 -0.00167 -0.00326 -0.00718 -0.01043 2.10932 R10 2.88861 -0.00085 0.00316 0.00084 0.00280 2.89141 R11 2.08376 -0.00439 -0.00213 -0.01639 -0.01853 2.06523 R12 2.12048 0.00026 -0.00197 0.00013 -0.00184 2.11863 R13 2.87097 -0.00353 -0.00834 -0.02339 -0.03133 2.83964 R14 2.97841 -0.00194 0.02481 -0.00432 0.02715 3.00557 R15 2.13149 0.00115 -0.00168 0.00319 0.00151 2.13300 R16 2.87453 -0.01846 -0.03578 -0.09312 -0.13522 2.73930 R17 2.11613 -0.00042 -0.00127 -0.00200 -0.00326 2.11287 R18 2.12104 -0.00011 0.00152 0.00006 0.00158 2.12262 R19 2.86965 -0.00452 0.00722 -0.00775 -0.00290 2.86675 R20 2.11526 -0.00031 -0.00129 -0.00160 -0.00289 2.11237 R21 2.12007 -0.00028 0.00119 -0.00065 0.00054 2.12061 R22 2.36628 -0.01039 -0.01844 -0.04743 -0.06587 2.30041 R23 2.43692 -0.04874 0.05588 -0.17164 -0.12360 2.31333 R24 5.51589 -0.01264 -0.03999 -0.14805 -0.18583 5.33005 R25 2.16857 0.05024 -0.03905 0.11219 0.07314 2.24171 A1 1.98921 0.00069 0.00445 0.00190 0.00434 1.99355 A2 2.06867 -0.00108 0.03034 0.00346 0.00879 2.07746 A3 2.07967 0.00477 0.05911 0.05303 0.09126 2.17092 A4 1.82279 0.00179 -0.01402 0.01753 0.00560 1.82838 A5 1.96131 0.00095 0.00346 -0.00091 0.00108 1.96239 A6 1.94098 -0.00229 0.01251 -0.01323 -0.00027 1.94072 A7 1.95640 -0.00181 0.01328 -0.01195 -0.00011 1.95629 A8 1.88243 0.00105 -0.01979 -0.00174 -0.02099 1.86144 A9 1.89815 0.00029 0.00358 0.00974 0.01301 1.91117 A10 1.82804 -0.00009 -0.01068 0.01063 0.00230 1.83034 A11 1.97733 0.00074 0.00934 0.00060 0.00778 1.98511 A12 1.93976 -0.00051 0.01028 -0.00608 0.00456 1.94432 A13 1.97445 0.00037 0.01705 -0.00022 0.01514 1.98959 A14 1.85673 -0.00008 -0.02504 -0.01008 -0.03468 1.82205 A15 1.88443 -0.00047 -0.00241 0.00418 0.00194 1.88637 A16 1.97763 0.00159 0.00631 0.00710 0.01161 1.98924 A17 2.06261 0.00402 0.05417 0.05511 0.08515 2.14776 A18 2.08504 -0.00056 0.03575 0.00894 0.01825 2.10329 A19 1.90600 0.00065 -0.00566 0.00370 -0.00223 1.90376 A20 1.91350 -0.00272 0.01384 -0.00483 0.00797 1.92147 A21 1.93682 0.00307 -0.00904 0.00841 -0.00332 1.93350 A22 1.93556 0.00032 -0.00573 -0.01159 -0.01764 1.91792 A23 1.79978 -0.00247 -0.00782 0.00467 -0.00492 1.79486 A24 1.96912 0.00127 0.01260 0.00021 0.01829 1.98742 A25 1.91989 0.00108 0.00425 0.00373 0.00662 1.92651 A26 1.96747 0.00102 0.01114 0.00493 0.01326 1.98073 A27 1.78739 -0.00018 -0.03363 0.01381 -0.02334 1.76405 A28 1.91872 -0.00137 0.00587 0.00381 0.01376 1.93248 A29 2.08238 0.00065 0.04204 -0.00643 0.03481 2.11720 A30 1.78371 -0.00114 -0.03177 -0.02027 -0.04925 1.73446 A31 1.91695 0.00074 -0.00123 0.00093 -0.00018 1.91677 A32 1.87701 0.00006 -0.00916 0.00305 -0.00572 1.87129 A33 1.92851 -0.00097 0.00786 -0.00438 0.00256 1.93107 A34 1.87625 -0.00011 0.00037 0.00099 0.00119 1.87744 A35 1.94820 -0.00011 0.00044 -0.00405 -0.00329 1.94491 A36 1.91484 0.00043 0.00117 0.00391 0.00532 1.92016 A37 1.91658 0.00050 0.00530 -0.00020 0.00490 1.92148 A38 1.91706 -0.00052 0.00012 -0.00249 -0.00216 1.91490 A39 1.89895 0.00059 -0.00456 0.00628 0.00159 1.90054 A40 1.94492 -0.00026 -0.00279 -0.00631 -0.00938 1.93554 A41 1.91155 -0.00043 0.00180 0.00217 0.00436 1.91591 A42 1.87381 0.00013 -0.00007 0.00090 0.00080 1.87461 A43 2.02214 0.00556 -0.01623 0.01079 -0.02125 2.00089 A44 2.01940 0.00296 0.00461 -0.01728 -0.05714 1.96226 A45 2.22173 -0.00689 0.11082 0.00437 0.09777 2.31949 A46 1.37119 -0.00259 0.00356 0.00495 -0.00623 1.36496 A47 2.46725 0.02788 0.16047 0.18957 0.35863 2.82589 A48 2.38057 -0.02078 -0.11697 -0.15636 -0.30465 2.07592 A49 1.31817 0.00565 0.06749 0.03424 0.10987 1.42804 D1 -1.06825 -0.00052 0.00329 0.00970 0.01219 -1.05607 D2 3.09026 -0.00001 -0.00583 0.01346 0.00809 3.09835 D3 0.95762 0.00061 -0.02170 0.01114 -0.00944 0.94818 D4 1.51580 0.00864 0.15432 0.12795 0.27860 1.79440 D5 -0.60887 0.00915 0.14519 0.13172 0.27450 -0.33437 D6 -2.74151 0.00977 0.12932 0.12939 0.25697 -2.48454 D7 0.01078 -0.00075 0.00212 -0.00630 -0.00449 0.00629 D8 2.57599 0.00726 0.13932 0.11202 0.26199 2.83798 D9 -2.56948 -0.00795 -0.13642 -0.10814 -0.25682 -2.82630 D10 -0.00427 0.00006 0.00078 0.01018 0.00966 0.00539 D11 -3.14020 -0.00251 0.00070 -0.02495 -0.02236 3.12063 D12 1.01906 -0.00160 0.00258 -0.00996 -0.00418 1.01488 D13 -1.16776 -0.00345 -0.01712 -0.01270 -0.03128 -1.19904 D14 -1.01229 -0.00122 0.00350 -0.02150 -0.01751 -1.02980 D15 -3.13622 -0.00031 0.00538 -0.00651 0.00067 -3.13555 D16 0.96015 -0.00216 -0.01432 -0.00925 -0.02643 0.93372 D17 1.07674 -0.00127 0.00330 -0.01779 -0.01511 1.06162 D18 -1.04719 -0.00036 0.00518 -0.00280 0.00307 -1.04412 D19 3.04918 -0.00221 -0.01452 -0.00554 -0.02403 3.02515 D20 -0.93320 -0.00006 0.01747 -0.00606 0.00949 -0.92371 D21 -3.07793 0.00028 0.01739 0.00362 0.01943 -3.05850 D22 1.15877 0.00008 0.02008 0.00031 0.01877 1.17754 D23 1.05566 0.00147 -0.00385 0.00695 0.00423 1.05989 D24 -1.08907 0.00181 -0.00394 0.01663 0.01417 -1.07490 D25 -3.13555 0.00161 -0.00125 0.01332 0.01351 -3.12204 D26 -3.10201 0.00008 0.00253 -0.00280 -0.00094 -3.10296 D27 1.03644 0.00042 0.00244 0.00688 0.00900 1.04544 D28 -1.01004 0.00022 0.00513 0.00356 0.00834 -1.00170 D29 1.03441 -0.00089 -0.00884 -0.01241 -0.02037 1.01404 D30 -1.52270 -0.01067 -0.15655 -0.14903 -0.30364 -1.82634 D31 -3.08908 -0.00004 0.01061 -0.00495 0.00506 -3.08402 D32 0.63699 -0.00983 -0.13710 -0.14157 -0.27821 0.35878 D33 -0.96369 -0.00051 0.02145 -0.00359 0.01676 -0.94692 D34 2.76238 -0.01030 -0.12626 -0.14021 -0.26651 2.49588 D35 -0.99507 0.00125 0.01076 0.01681 0.02772 -0.96736 D36 3.13992 0.00151 -0.00739 0.00565 -0.00508 3.13484 D37 1.23626 0.00252 0.04278 0.01989 0.05847 1.29473 D38 3.12657 0.00017 -0.00375 0.00885 0.00695 3.13352 D39 0.97838 0.00043 -0.02190 -0.00231 -0.02585 0.95254 D40 -0.92528 0.00144 0.02827 0.01193 0.03771 -0.88757 D41 1.06054 0.00059 0.00532 0.01035 0.01857 1.07911 D42 -1.08765 0.00085 -0.01283 -0.00081 -0.01423 -1.10188 D43 -2.99131 0.00186 0.03734 0.01343 0.04933 -2.94198 D44 3.07736 -0.00088 -0.01742 -0.00734 -0.02309 3.05427 D45 -1.16903 -0.00058 -0.02288 -0.00395 -0.02497 -1.19401 D46 0.92056 -0.00058 -0.02244 0.00013 -0.02054 0.90002 D47 1.09723 -0.00048 0.00390 -0.01137 -0.00915 1.08808 D48 3.13402 -0.00018 -0.00155 -0.00797 -0.01104 3.12299 D49 -1.05957 -0.00018 -0.00112 -0.00389 -0.00661 -1.06618 D50 -1.02716 -0.00061 -0.00070 -0.00772 -0.00880 -1.03596 D51 1.00963 -0.00032 -0.00615 -0.00433 -0.01068 0.99895 D52 3.09922 -0.00032 -0.00572 -0.00024 -0.00625 3.09297 D53 -0.01510 0.00028 -0.00744 -0.00432 -0.01375 -0.02885 D54 2.16143 0.00138 0.01337 0.00716 0.01795 2.17938 D55 -2.07138 -0.00082 0.00467 -0.02147 -0.01273 -2.08411 D56 -2.12120 0.00105 -0.00585 0.00165 -0.00486 -2.12606 D57 0.05533 0.00215 0.01496 0.01314 0.02683 0.08217 D58 2.10571 -0.00005 0.00626 -0.01549 -0.00384 2.10187 D59 2.15300 0.00315 -0.00030 0.00315 0.00156 2.15456 D60 -1.95366 0.00424 0.02051 0.01463 0.03325 -1.92040 D61 0.09672 0.00204 0.01181 -0.01400 0.00258 0.09930 D62 -0.14883 0.00403 0.15985 -0.01520 0.13302 -0.01581 D63 -3.09316 -0.00306 -0.10808 -0.00542 -0.09500 3.09503 D64 1.88993 0.00482 0.14449 -0.00451 0.12627 2.01621 D65 -1.05440 -0.00226 -0.12343 0.00527 -0.10175 -1.15615 D66 -2.30407 0.00433 0.13933 -0.01540 0.11128 -2.19279 D67 1.03479 -0.00276 -0.12859 -0.00562 -0.11675 0.91804 D68 -2.55912 0.00470 -0.00500 0.01500 0.01141 -2.54772 D69 0.95837 0.00300 -0.03154 -0.01577 -0.05658 0.90179 D70 -0.43539 0.00634 0.00045 0.02693 0.02221 -0.41317 D71 3.08211 0.00464 -0.02610 -0.00384 -0.04578 3.03633 D72 1.68392 0.00406 0.00908 0.01200 0.02078 1.70470 D73 -1.08177 0.00236 -0.01746 -0.01878 -0.04721 -1.12898 D74 0.01179 0.00084 0.00203 0.00407 0.00593 0.01772 D75 2.13999 0.00034 0.00396 -0.00344 0.00028 2.14028 D76 -2.07248 0.00007 0.00329 -0.00484 -0.00176 -2.07424 D77 -2.12684 0.00065 -0.00222 0.00881 0.00664 -2.12020 D78 0.00137 0.00016 -0.00029 0.00130 0.00099 0.00236 D79 2.07208 -0.00011 -0.00095 -0.00010 -0.00105 2.07103 D80 2.07844 0.00058 -0.00372 0.00757 0.00376 2.08220 D81 -2.07654 0.00009 -0.00179 0.00006 -0.00189 -2.07843 D82 -0.00583 -0.00019 -0.00245 -0.00133 -0.00392 -0.00976 D83 -0.95049 0.00475 0.08812 0.01489 0.09389 -0.85660 D84 2.41464 -0.00512 -0.16328 0.02559 -0.16783 2.24682 D85 0.87067 -0.00057 -0.06378 0.00958 -0.02583 0.84485 D86 -2.60973 0.02094 0.12499 0.17849 0.20525 -2.40448 Item Value Threshold Converged? Maximum Force 0.050243 0.000450 NO RMS Force 0.007350 0.000300 NO Maximum Displacement 0.450244 0.001800 NO RMS Displacement 0.073143 0.001200 NO Predicted change in Energy=-4.236228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265501 0.027431 -0.189782 2 6 0 0.218802 -0.066517 -0.030588 3 6 0 -0.694668 2.348329 -0.035614 4 6 0 -1.747926 1.300328 -0.187975 5 1 0 -1.818724 -0.846535 -0.566485 6 1 0 -2.741030 1.561999 -0.561664 7 6 0 0.792554 0.695974 -1.240968 8 1 0 1.912070 0.689202 -1.181179 9 6 0 0.289386 2.111897 -1.244854 10 1 0 1.150091 2.841551 -1.273713 11 1 0 -1.099420 3.386863 0.023859 12 1 0 0.577565 -1.124381 0.008250 13 6 0 0.163277 2.101149 1.206943 14 1 0 0.996992 2.845116 1.246173 15 1 0 -0.490764 2.277281 2.102976 16 6 0 0.688980 0.678188 1.219433 17 1 0 1.805683 0.666081 1.267916 18 1 0 0.307672 0.140558 2.127640 19 6 0 0.506045 -0.092606 -2.592142 20 6 0 -0.495873 2.629187 -2.348054 21 8 0 -0.086363 -1.146379 -2.448978 22 8 0 0.903609 0.512372 -3.579315 23 8 0 -1.162045 3.344568 -3.020112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495769 0.000000 3 C 2.395034 2.581848 0.000000 4 C 1.361251 2.400220 1.493610 0.000000 5 H 1.100808 2.246581 3.428189 2.181124 0.000000 6 H 2.161107 3.419753 2.254471 1.092873 2.579090 7 C 2.405729 1.541299 2.528831 2.815683 3.106933 8 H 3.393784 2.182230 3.295467 3.841288 4.081074 9 C 2.806394 2.494978 1.576871 2.434394 3.695488 10 H 3.863840 3.296895 2.275806 3.457267 4.787067 11 H 3.370313 3.696824 1.116205 2.195236 4.334462 12 H 2.182380 1.117719 3.698678 3.365357 2.479863 13 C 2.879679 2.496666 1.530071 2.497960 3.970165 14 H 3.888469 3.273118 2.179791 3.460885 4.984202 15 H 3.304358 3.247918 2.149464 2.789866 4.318302 16 C 2.495870 1.529119 2.505793 2.882077 3.435530 17 H 3.459036 2.177384 3.283429 3.892303 4.334670 18 H 2.803233 2.169960 3.249402 3.306452 3.571305 19 C 2.987326 2.577741 3.733056 3.577802 3.174310 20 C 3.466930 3.626049 2.337900 2.828329 4.123659 21 O 2.805737 2.666053 4.290378 3.722808 2.575803 22 O 4.053288 3.660265 4.299191 4.376379 4.281924 23 O 4.361751 4.741254 3.180905 3.541634 4.900699 6 7 8 9 10 6 H 0.000000 7 C 3.701036 0.000000 8 H 4.774611 1.121132 0.000000 9 C 3.154767 1.502675 2.158986 0.000000 10 H 4.157534 2.175410 2.285121 1.128734 0.000000 11 H 2.523459 3.524235 4.218834 2.272432 2.653556 12 H 4.307495 2.218210 2.546513 3.482358 4.207117 13 C 3.442913 2.891846 3.279480 2.455061 2.770496 14 H 4.345972 3.293399 3.373035 2.691380 2.524535 15 H 3.560285 3.915278 4.368212 3.441504 3.796424 16 C 3.964644 2.462644 2.694254 2.878873 3.332947 17 H 4.982232 2.705887 2.451513 3.271629 3.409156 18 H 4.306673 3.448350 3.717982 3.906434 4.424278 19 C 4.171817 1.590477 2.139848 2.592675 3.280599 20 C 3.061178 2.573518 3.305046 1.449576 1.976994 21 O 4.236098 2.371928 2.995064 3.493918 4.337470 22 O 4.846785 2.348172 2.607551 2.895766 3.286583 23 O 3.422676 3.741772 4.459016 2.603395 2.940903 11 12 13 14 15 11 H 0.000000 12 H 4.812883 0.000000 13 C 2.155725 3.465912 0.000000 14 H 2.486460 4.179148 1.118082 0.000000 15 H 2.434002 4.135277 1.123241 1.808305 0.000000 16 C 3.459002 2.174542 1.517016 2.188873 2.174752 17 H 4.170127 2.510137 2.181888 2.324359 2.926937 18 H 4.116345 2.482887 2.170818 2.926906 2.281161 19 C 4.639793 2.798519 4.400351 4.858384 5.352955 20 C 2.562091 4.560012 3.653944 3.897914 4.464923 21 O 5.262270 2.545437 4.896377 5.546154 5.710103 22 O 5.025702 3.956752 5.097113 5.360573 6.111270 23 O 3.044908 5.671748 4.601147 4.807502 5.275960 16 17 18 19 20 16 C 0.000000 17 H 1.117820 0.000000 18 H 1.122178 1.805364 0.000000 19 C 3.893031 4.143031 4.729700 0.000000 20 C 4.235238 4.714465 5.183705 2.910597 0.000000 21 O 4.169824 4.547543 4.770419 1.217325 3.799050 22 O 4.806406 4.932850 5.750020 1.224160 2.820542 23 O 5.339440 5.862498 6.238998 3.844457 1.186262 21 22 23 21 O 0.000000 22 O 2.238115 0.000000 23 O 4.653159 3.549784 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 0.826256 -0.781197 1.410891 2 6 0 0.884143 -1.353060 0.029968 3 6 0 1.219053 1.204963 0.131413 4 6 0 1.007264 0.566874 1.465152 5 1 0 0.382738 -1.381957 2.219691 6 1 0 0.727193 1.171589 2.331322 7 6 0 -0.259845 -0.655758 -0.732046 8 1 0 -0.268365 -1.018869 -1.792714 9 6 0 -0.066344 0.834129 -0.703308 10 1 0 -0.060261 1.256357 -1.750078 11 1 0 1.424890 2.300709 0.185126 12 1 0 0.776219 -2.465541 0.024072 13 6 0 2.370141 0.542217 -0.628115 14 1 0 2.447019 0.977411 -1.655151 15 1 0 3.318222 0.794469 -0.081142 16 6 0 2.182989 -0.962443 -0.676163 17 1 0 2.162800 -1.328218 -1.732252 18 1 0 3.042510 -1.468525 -0.161976 19 6 0 -1.675126 -1.131661 -0.184221 20 6 0 -1.051746 1.710177 -0.100984 21 8 0 -1.622248 -1.957513 0.708556 22 8 0 -2.605935 -0.556920 -0.733616 23 8 0 -1.593528 2.679075 0.317258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307886 0.9046404 0.6494971 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 467.4351331796 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998096 -0.002835 0.000699 -0.061615 Ang= -7.07 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) = -0.160537188538E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9997 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 -0.007364991 0.015277494 -0.006978015 2 6 0.002641933 0.006150060 0.002995530 3 6 0.005129058 -0.003352500 0.013869923 4 6 0.008434306 -0.016831792 -0.013002703 5 1 -0.000286352 -0.000823622 0.008865078 6 1 -0.003238586 0.002824090 0.010528382 7 6 0.007706948 -0.009329566 0.005384182 8 1 0.001388016 0.002374234 0.002124923 9 6 -0.008684344 0.014848630 0.000372310 10 1 0.006118998 0.001248729 0.006261341 11 1 -0.000746569 0.000898113 -0.005498272 12 1 0.000172994 -0.000707376 -0.005372161 13 6 -0.005669021 0.000825538 0.005411635 14 1 0.000970490 -0.000081302 -0.000451756 15 1 0.001326657 0.000227761 0.000257152 16 6 -0.004863422 -0.003841187 0.005000865 17 1 0.000890467 0.000274500 -0.000533856 18 1 0.000874526 0.000475362 -0.000113092 19 6 0.003961563 0.026480684 0.048829653 20 6 -0.028175060 0.029452909 -0.042186976 21 8 -0.029841030 -0.058979222 -0.002287957 22 8 0.015803829 0.034878740 -0.060386410 23 8 0.033449591 -0.042290277 0.026910222 ------------------------------------------------------------------- Cartesian Forces: Max 0.060386410 RMS 0.017761112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065308120 RMS 0.009503919 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= -3.00D-02 DEPred=-4.24D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.4000D+00 3.1946D+00 Trust test= 7.09D-01 RLast= 1.06D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00349 0.00445 0.00521 0.00695 Eigenvalues --- 0.01161 0.01186 0.02057 0.02262 0.02368 Eigenvalues --- 0.03127 0.03631 0.03823 0.04044 0.04411 Eigenvalues --- 0.04535 0.04646 0.04936 0.04959 0.05091 Eigenvalues --- 0.05321 0.05814 0.06030 0.06962 0.07787 Eigenvalues --- 0.07949 0.08072 0.08140 0.09098 0.09640 Eigenvalues --- 0.09790 0.11557 0.12210 0.14058 0.15356 Eigenvalues --- 0.16019 0.19050 0.22002 0.24219 0.25120 Eigenvalues --- 0.25454 0.26749 0.27145 0.27192 0.27663 Eigenvalues --- 0.28664 0.29633 0.29798 0.29898 0.30512 Eigenvalues --- 0.31461 0.31467 0.31577 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31588 0.31641 Eigenvalues --- 0.48100 0.79329 1.07371 RFO step: Lambda=-2.85323770D-02 EMin= 2.77102102D-03 Quartic linear search produced a step of -0.06133. Iteration 1 RMS(Cart)= 0.05732116 RMS(Int)= 0.00273951 Iteration 2 RMS(Cart)= 0.00256868 RMS(Int)= 0.00070895 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00070894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82659 0.00266 0.00047 0.00456 0.00512 2.83172 R2 2.57239 -0.01333 0.00076 -0.05833 -0.05681 2.51558 R3 2.08022 -0.00224 0.00093 -0.01139 -0.01046 2.06976 R4 2.91263 0.00134 0.00007 0.00542 0.00513 2.91776 R5 2.11218 0.00054 0.00053 -0.00132 -0.00079 2.11140 R6 2.88962 0.00160 -0.00033 0.00540 0.00503 2.89465 R7 2.82251 0.00117 0.00084 -0.00596 -0.00459 2.81792 R8 2.97985 0.00811 -0.00195 0.02969 0.02779 3.00765 R9 2.10932 0.00081 0.00064 -0.00107 -0.00043 2.10889 R10 2.89141 0.00146 -0.00017 0.00588 0.00555 2.89696 R11 2.06523 0.00002 0.00114 -0.00723 -0.00610 2.05913 R12 2.11863 0.00148 0.00011 0.00344 0.00355 2.12219 R13 2.83964 0.00909 0.00192 0.00857 0.01009 2.84974 R14 3.00557 0.01291 -0.00167 0.02745 0.02569 3.03126 R15 2.13300 0.00531 -0.00009 0.01335 0.01325 2.14625 R16 2.73930 0.01244 0.00829 -0.00385 0.00460 2.74390 R17 2.11287 0.00065 0.00020 0.00064 0.00084 2.11371 R18 2.12262 -0.00053 -0.00010 -0.00097 -0.00106 2.12155 R19 2.86675 -0.00032 0.00018 -0.00098 -0.00110 2.86565 R20 2.11237 0.00086 0.00018 0.00124 0.00141 2.11379 R21 2.12061 -0.00062 -0.00003 -0.00147 -0.00150 2.11911 R22 2.30041 0.06531 0.00404 0.09533 0.09936 2.39978 R23 2.31333 0.06342 0.00758 0.05533 0.06292 2.37625 R24 5.33005 -0.00653 0.01140 -0.16613 -0.15481 5.17525 R25 2.24171 -0.05953 -0.00449 -0.05176 -0.05625 2.18546 A1 1.99355 0.00103 -0.00027 0.00435 0.00402 1.99757 A2 2.07746 -0.00027 -0.00054 0.00694 0.00372 2.08118 A3 2.17092 0.00008 -0.00560 0.02816 0.01983 2.19075 A4 1.82838 0.00306 -0.00034 0.02619 0.02604 1.85442 A5 1.96239 0.00089 -0.00007 -0.00114 -0.00117 1.96122 A6 1.94072 -0.00433 0.00002 -0.02165 -0.02171 1.91901 A7 1.95629 -0.00342 0.00001 -0.02008 -0.02005 1.93624 A8 1.86144 0.00302 0.00129 0.00757 0.00900 1.87044 A9 1.91117 0.00082 -0.00080 0.00922 0.00829 1.91946 A10 1.83034 0.00215 -0.00014 0.01409 0.01414 1.84448 A11 1.98511 0.00011 -0.00048 -0.00439 -0.00503 1.98008 A12 1.94432 -0.00348 -0.00028 -0.01418 -0.01434 1.92998 A13 1.98959 -0.00321 -0.00093 -0.01449 -0.01555 1.97404 A14 1.82205 0.00360 0.00213 0.01014 0.01237 1.83441 A15 1.88637 0.00095 -0.00012 0.00917 0.00903 1.89540 A16 1.98924 0.00240 -0.00071 0.00703 0.00565 1.99488 A17 2.14776 0.00108 -0.00522 0.03596 0.02699 2.17475 A18 2.10329 -0.00227 -0.00112 0.00464 -0.00055 2.10273 A19 1.90376 -0.00100 0.00014 0.00097 0.00091 1.90467 A20 1.92147 -0.00076 -0.00049 -0.00641 -0.00692 1.91455 A21 1.93350 0.00289 0.00020 0.02829 0.02831 1.96181 A22 1.91792 0.00014 0.00108 -0.01018 -0.00925 1.90867 A23 1.79486 0.00165 0.00030 0.00836 0.00853 1.80339 A24 1.98742 -0.00277 -0.00112 -0.01986 -0.02071 1.96671 A25 1.92651 -0.00477 -0.00041 -0.01161 -0.01206 1.91445 A26 1.98073 -0.00303 -0.00081 -0.01972 -0.02100 1.95973 A27 1.76405 0.01150 0.00143 0.04711 0.04894 1.81299 A28 1.93248 0.00366 -0.00084 -0.00258 -0.00378 1.92870 A29 2.11720 -0.00806 -0.00214 -0.02963 -0.03146 2.08574 A30 1.73446 0.00119 0.00302 0.01936 0.02219 1.75665 A31 1.91677 0.00036 0.00001 0.00080 0.00084 1.91761 A32 1.87129 0.00125 0.00035 0.00816 0.00852 1.87981 A33 1.93107 -0.00151 -0.00016 -0.00807 -0.00836 1.92271 A34 1.87744 -0.00031 -0.00007 0.00040 0.00030 1.87774 A35 1.94491 0.00038 0.00020 -0.00397 -0.00382 1.94110 A36 1.92016 -0.00010 -0.00033 0.00341 0.00322 1.92338 A37 1.92148 0.00015 -0.00030 -0.00400 -0.00433 1.91715 A38 1.91490 -0.00055 0.00013 -0.00451 -0.00445 1.91046 A39 1.90054 0.00065 -0.00010 0.00916 0.00910 1.90963 A40 1.93554 -0.00002 0.00058 -0.00511 -0.00458 1.93096 A41 1.91591 -0.00022 -0.00027 0.00426 0.00400 1.91991 A42 1.87461 0.00000 -0.00005 0.00062 0.00059 1.87520 A43 2.00089 0.01193 0.00130 0.04236 0.04351 2.04439 A44 1.96226 -0.00017 0.00350 -0.02253 -0.01762 1.94464 A45 2.31949 -0.01173 -0.00600 -0.01918 -0.02534 2.29415 A46 1.36496 0.01552 0.00038 0.03989 0.04058 1.40554 A47 2.82589 0.00328 -0.02199 0.09721 0.07504 2.90093 A48 2.07592 -0.01904 0.01868 -0.13351 -0.11343 1.96250 A49 1.42804 -0.00835 -0.00674 0.01380 0.00575 1.43379 D1 -1.05607 -0.00036 -0.00075 0.00869 0.00819 -1.04788 D2 3.09835 0.00132 -0.00050 0.01682 0.01640 3.11475 D3 0.94818 0.00283 0.00058 0.02178 0.02246 0.97063 D4 1.79440 0.00252 -0.01709 0.14892 0.13209 1.92649 D5 -0.33437 0.00420 -0.01684 0.15705 0.14031 -0.19406 D6 -2.48454 0.00571 -0.01576 0.16201 0.14636 -2.33818 D7 0.00629 -0.00053 0.00028 -0.00471 -0.00446 0.00183 D8 2.83798 0.00333 -0.01607 0.16271 0.14789 2.98587 D9 -2.82630 -0.00353 0.01575 -0.14919 -0.13407 -2.96036 D10 0.00539 0.00033 -0.00059 0.01823 0.01828 0.02368 D11 3.12063 -0.00355 0.00137 -0.04249 -0.04114 3.07949 D12 1.01488 -0.00262 0.00026 -0.02660 -0.02612 0.98876 D13 -1.19904 -0.00059 0.00192 -0.01694 -0.01483 -1.21386 D14 -1.02980 -0.00242 0.00107 -0.03836 -0.03744 -1.06724 D15 -3.13555 -0.00150 -0.00004 -0.02247 -0.02242 3.12522 D16 0.93372 0.00054 0.00162 -0.01281 -0.01113 0.92259 D17 1.06162 -0.00146 0.00093 -0.03382 -0.03324 1.02839 D18 -1.04412 -0.00053 -0.00019 -0.01793 -0.01822 -1.06234 D19 3.02515 0.00150 0.00147 -0.00827 -0.00692 3.01822 D20 -0.92371 -0.00146 -0.00058 -0.01499 -0.01561 -0.93932 D21 -3.05850 -0.00117 -0.00119 -0.00299 -0.00422 -3.06272 D22 1.17754 -0.00123 -0.00115 -0.00648 -0.00766 1.16989 D23 1.05989 0.00168 -0.00026 0.00942 0.00915 1.06904 D24 -1.07490 0.00198 -0.00087 0.02142 0.02054 -1.05436 D25 -3.12204 0.00191 -0.00083 0.01793 0.01711 -3.10494 D26 -3.10296 -0.00015 0.00006 -0.00496 -0.00488 -3.10783 D27 1.04544 0.00014 -0.00055 0.00703 0.00651 1.05195 D28 -1.00170 0.00008 -0.00051 0.00354 0.00308 -0.99862 D29 1.01404 0.00101 0.00125 -0.00222 -0.00107 1.01298 D30 -1.82634 -0.00337 0.01862 -0.17106 -0.15186 -1.97820 D31 -3.08402 -0.00142 -0.00031 -0.01309 -0.01370 -3.09772 D32 0.35878 -0.00580 0.01706 -0.18194 -0.16449 0.19429 D33 -0.94692 -0.00277 -0.00103 -0.01517 -0.01642 -0.96335 D34 2.49588 -0.00715 0.01634 -0.18401 -0.16721 2.32866 D35 -0.96736 0.00153 -0.00170 0.00126 -0.00079 -0.96815 D36 3.13484 0.00273 0.00031 0.02880 0.02854 -3.11981 D37 1.29473 -0.00345 -0.00359 -0.01062 -0.01414 1.28060 D38 3.13352 0.00187 -0.00043 0.00577 0.00525 3.13878 D39 0.95254 0.00307 0.00159 0.03330 0.03458 0.98712 D40 -0.88757 -0.00311 -0.00231 -0.00612 -0.00809 -0.89566 D41 1.07911 0.00011 -0.00114 -0.00424 -0.00529 1.07382 D42 -1.10188 0.00131 0.00087 0.02330 0.02404 -1.07784 D43 -2.94198 -0.00487 -0.00303 -0.01613 -0.01863 -2.96062 D44 3.05427 0.00080 0.00142 -0.00299 -0.00144 3.05283 D45 -1.19401 0.00133 0.00153 0.00246 0.00416 -1.18985 D46 0.90002 0.00111 0.00126 0.00697 0.00844 0.90846 D47 1.08808 -0.00208 0.00056 -0.01848 -0.01797 1.07011 D48 3.12299 -0.00155 0.00068 -0.01303 -0.01237 3.11062 D49 -1.06618 -0.00177 0.00041 -0.00852 -0.00809 -1.07427 D50 -1.03596 -0.00076 0.00054 -0.01170 -0.01118 -1.04714 D51 0.99895 -0.00024 0.00066 -0.00625 -0.00558 0.99337 D52 3.09297 -0.00046 0.00038 -0.00174 -0.00130 3.09167 D53 -0.02885 0.00089 0.00084 0.01640 0.01709 -0.01176 D54 2.17938 -0.00389 -0.00110 -0.01985 -0.02131 2.15807 D55 -2.08411 -0.00486 0.00078 -0.01665 -0.01648 -2.10059 D56 -2.12606 0.00252 0.00030 0.02569 0.02602 -2.10003 D57 0.08217 -0.00227 -0.00165 -0.01056 -0.01238 0.06979 D58 2.10187 -0.00323 0.00024 -0.00736 -0.00755 2.09431 D59 2.15456 0.00203 -0.00010 0.03388 0.03352 2.18808 D60 -1.92040 -0.00275 -0.00204 -0.00238 -0.00488 -1.92528 D61 0.09930 -0.00372 -0.00016 0.00082 -0.00005 0.09924 D62 -0.01581 -0.00238 -0.00816 -0.03467 -0.04313 -0.05894 D63 3.09503 -0.00176 0.00583 -0.01657 -0.01172 3.08331 D64 2.01621 -0.00137 -0.00774 -0.01652 -0.02419 1.99201 D65 -1.15615 -0.00074 0.00624 0.00157 0.00722 -1.14892 D66 -2.19279 -0.00155 -0.00682 -0.03352 -0.04030 -2.23309 D67 0.91804 -0.00093 0.00716 -0.01542 -0.00888 0.90916 D68 -2.54772 -0.00502 -0.00070 -0.02512 -0.02550 -2.57322 D69 0.90179 -0.00002 0.00347 -0.00233 0.00204 0.90384 D70 -0.41317 -0.00659 -0.00136 -0.01901 -0.02052 -0.43369 D71 3.03633 -0.00159 0.00281 0.00378 0.00703 3.04336 D72 1.70470 -0.00540 -0.00127 -0.02333 -0.02547 1.67923 D73 -1.12898 -0.00040 0.00290 -0.00054 0.00208 -1.12691 D74 0.01772 0.00024 -0.00036 0.00622 0.00591 0.02363 D75 2.14028 -0.00037 -0.00002 -0.00556 -0.00555 2.13473 D76 -2.07424 -0.00052 0.00011 -0.00526 -0.00514 -2.07938 D77 -2.12020 0.00059 -0.00041 0.01364 0.01328 -2.10692 D78 0.00236 -0.00002 -0.00006 0.00187 0.00183 0.00419 D79 2.07103 -0.00017 0.00006 0.00216 0.00224 2.07327 D80 2.08220 0.00080 -0.00023 0.01344 0.01325 2.09545 D81 -2.07843 0.00019 0.00012 0.00166 0.00179 -2.07664 D82 -0.00976 0.00004 0.00024 0.00196 0.00220 -0.00755 D83 -0.85660 -0.00209 -0.00576 -0.01092 -0.01585 -0.87245 D84 2.24682 -0.00069 0.01029 0.01296 0.02310 2.26992 D85 0.84485 -0.00119 0.00158 0.02088 0.02190 0.86674 D86 -2.40448 -0.00067 -0.01259 0.05331 0.04464 -2.35985 Item Value Threshold Converged? Maximum Force 0.065308 0.000450 NO RMS Force 0.009504 0.000300 NO Maximum Displacement 0.340669 0.001800 NO RMS Displacement 0.057368 0.001200 NO Predicted change in Energy=-1.899352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286571 0.052008 -0.169846 2 6 0 0.202577 -0.055306 -0.041932 3 6 0 -0.698536 2.346243 -0.028330 4 6 0 -1.751917 1.299179 -0.161252 5 1 0 -1.868202 -0.842525 -0.417100 6 1 0 -2.782375 1.576713 -0.381390 7 6 0 0.795683 0.702699 -1.249254 8 1 0 1.915602 0.708393 -1.166155 9 6 0 0.287798 2.122595 -1.257251 10 1 0 1.155399 2.855511 -1.252069 11 1 0 -1.107221 3.383471 0.022038 12 1 0 0.552590 -1.116242 -0.025450 13 6 0 0.155455 2.096069 1.219957 14 1 0 0.997105 2.831760 1.258507 15 1 0 -0.492999 2.275094 2.118769 16 6 0 0.672198 0.670394 1.222649 17 1 0 1.789791 0.656245 1.267150 18 1 0 0.292903 0.126620 2.127055 19 6 0 0.531780 -0.056524 -2.637412 20 6 0 -0.465211 2.606282 -2.400651 21 8 0 -0.051531 -1.183057 -2.579664 22 8 0 0.962407 0.608696 -3.613753 23 8 0 -1.096310 3.217341 -3.152851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498480 0.000000 3 C 2.372620 2.565078 0.000000 4 C 1.331186 2.380948 1.491181 0.000000 5 H 1.095271 2.246907 3.418698 2.160064 0.000000 6 H 2.146370 3.418868 2.249270 1.089647 2.586445 7 C 2.433989 1.544012 2.534676 2.833691 3.190060 8 H 3.417219 2.186680 3.287996 3.848319 4.157356 9 C 2.819294 2.495499 1.591578 2.457573 3.761134 10 H 3.872216 3.293199 2.279028 3.473405 4.849207 11 H 3.341801 3.680333 1.115976 2.189407 4.316361 12 H 2.183614 1.117303 3.681593 3.341176 2.467498 13 C 2.861674 2.494594 1.533006 2.486129 3.925618 14 H 3.870709 3.264593 2.183317 3.452773 4.951567 15 H 3.287800 3.253186 2.158088 2.781327 4.247513 16 C 2.481576 1.531781 2.500466 2.861273 3.381026 17 H 3.448777 2.176981 3.275077 3.872646 4.296967 18 H 2.788559 2.178477 3.248901 3.285199 3.475966 19 C 3.067093 2.616274 3.754234 3.631056 3.362662 20 C 3.489332 3.618500 2.397909 2.894657 4.218664 21 O 2.976227 2.788633 4.402712 3.860249 2.844809 22 O 4.150698 3.711622 4.316602 4.445681 4.509654 23 O 4.353602 4.698419 3.267976 3.613700 4.956073 6 7 8 9 10 6 H 0.000000 7 C 3.784124 0.000000 8 H 4.841573 1.123012 0.000000 9 C 3.238995 1.508017 2.158243 0.000000 10 H 4.230778 2.182659 2.279343 1.135748 0.000000 11 H 2.496652 3.524736 4.207767 2.274306 2.649819 12 H 4.301243 2.205751 2.547215 3.475272 4.200333 13 C 3.385984 2.906608 3.273728 2.480883 2.772644 14 H 4.306841 3.295805 3.351315 2.708334 2.515674 15 H 3.461181 3.934044 4.364245 3.468489 3.796927 16 C 3.915154 2.475196 2.693304 2.899406 3.336533 17 H 4.946680 2.706048 2.437113 3.283103 3.403776 18 H 4.225210 3.461808 3.717102 3.929055 4.428231 19 C 4.329056 1.604073 2.159782 2.590932 3.284513 20 C 3.241401 2.557185 3.285458 1.452012 2.001932 21 O 4.461642 2.458422 3.073305 3.576486 4.419187 22 O 5.040697 2.372233 2.628546 2.880987 3.265420 23 O 3.635310 3.677872 4.394701 2.589888 2.968852 11 12 13 14 15 11 H 0.000000 12 H 4.796315 0.000000 13 C 2.164893 3.468097 0.000000 14 H 2.502284 4.175267 1.118527 0.000000 15 H 2.449908 4.146335 1.122678 1.808407 0.000000 16 C 3.459564 2.182688 1.516436 2.185944 2.176183 17 H 4.169021 2.518569 2.178617 2.315446 2.925244 18 H 4.122926 2.499084 2.172659 2.927124 2.287717 19 C 4.646780 2.818826 4.433348 4.872053 5.395171 20 C 2.624047 4.531521 3.708685 3.946979 4.531624 21 O 5.360645 2.625535 5.023209 5.652429 5.850553 22 O 5.020130 4.002409 5.121347 5.355570 6.144664 23 O 3.179251 5.592803 4.684614 4.898075 5.389043 16 17 18 19 20 16 C 0.000000 17 H 1.118568 0.000000 18 H 1.121385 1.805717 0.000000 19 C 3.930420 4.163680 4.773966 0.000000 20 C 4.262589 4.726567 5.217622 2.853170 0.000000 21 O 4.291463 4.644510 4.897662 1.269906 3.816053 22 O 4.845494 4.950761 5.799785 1.257458 2.738623 23 O 5.362794 5.867299 6.273745 3.692499 1.156496 21 22 23 21 O 0.000000 22 O 2.303864 0.000000 23 O 4.558904 3.354962 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 0.912600 -0.754609 1.407689 2 6 0 0.914337 -1.325458 0.022204 3 6 0 1.243975 1.216120 0.128726 4 6 0 1.085105 0.564298 1.460459 5 1 0 0.619899 -1.392250 2.248734 6 1 0 0.974283 1.167330 2.361236 7 6 0 -0.250446 -0.643468 -0.727557 8 1 0 -0.253240 -0.989570 -1.795902 9 6 0 -0.073364 0.853581 -0.687548 10 1 0 -0.059272 1.280811 -1.739784 11 1 0 1.431965 2.314360 0.191415 12 1 0 0.794701 -2.436335 0.019861 13 6 0 2.390785 0.567745 -0.655204 14 1 0 2.440243 1.001451 -1.685036 15 1 0 3.350267 0.825264 -0.132248 16 6 0 2.207169 -0.936818 -0.701603 17 1 0 2.164231 -1.296264 -1.759974 18 1 0 3.077204 -1.444795 -0.209158 19 6 0 -1.685041 -1.111461 -0.183528 20 6 0 -1.099861 1.679005 -0.076549 21 8 0 -1.699005 -2.004817 0.718903 22 8 0 -2.617853 -0.495667 -0.759601 23 8 0 -1.734622 2.540033 0.362988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1584868 0.8662244 0.6411949 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 465.3965249431 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.005640 -0.005129 -0.006075 Ang= -1.12 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) = -0.310288305055E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9993 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 0.007246303 -0.020446219 -0.002811126 2 6 0.005337912 0.003480149 -0.003480079 3 6 0.011921415 0.002820185 0.001663607 4 6 -0.007303175 0.017130472 -0.007327130 5 1 -0.000699429 -0.002635697 0.004004122 6 1 -0.003819047 0.003188828 0.005474019 7 6 -0.001495481 -0.021380798 -0.007246712 8 1 -0.000444765 0.000946967 0.001150805 9 6 -0.011536687 0.017974059 0.008641362 10 1 0.001155773 -0.001583583 0.005470514 11 1 0.000082792 0.000739943 -0.005077641 12 1 0.000006761 -0.001130780 -0.004272376 13 6 -0.004676810 0.001996164 0.001198837 14 1 0.000468033 0.000057068 -0.000493537 15 1 0.000892646 0.000283501 -0.000330104 16 6 -0.002085575 -0.004023086 0.002219755 17 1 0.000689518 -0.000076735 -0.000178350 18 1 0.000446105 0.000079973 -0.000634033 19 6 -0.016194596 -0.025409577 0.021014751 20 6 0.012404964 -0.015156509 0.003392307 21 8 0.022875119 0.042760795 -0.006765352 22 8 -0.010814521 0.001297650 -0.004180514 23 8 -0.004457255 -0.000912772 -0.011433127 ------------------------------------------------------------------- Cartesian Forces: Max 0.042760795 RMS 0.009907172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048748020 RMS 0.005205201 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= -1.50D-02 DEPred=-1.90D-02 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 4.0363D+00 1.5921D+00 Trust test= 7.88D-01 RLast= 5.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00403 0.00448 0.00475 0.00701 Eigenvalues --- 0.01091 0.01136 0.02091 0.02146 0.02298 Eigenvalues --- 0.03105 0.03661 0.03722 0.04112 0.04465 Eigenvalues --- 0.04612 0.04684 0.04961 0.04996 0.05093 Eigenvalues --- 0.05350 0.05741 0.06179 0.06919 0.07766 Eigenvalues --- 0.07899 0.07991 0.08222 0.09017 0.09479 Eigenvalues --- 0.09681 0.11176 0.12171 0.14983 0.15816 Eigenvalues --- 0.16092 0.18770 0.19845 0.23556 0.24327 Eigenvalues --- 0.25480 0.26427 0.27083 0.27340 0.27677 Eigenvalues --- 0.29177 0.29635 0.29794 0.29923 0.31072 Eigenvalues --- 0.31461 0.31467 0.31565 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31597 0.31779 Eigenvalues --- 0.54528 0.94398 1.16543 RFO step: Lambda=-1.60469791D-02 EMin= 2.63200392D-03 Quartic linear search produced a step of 0.04906. Iteration 1 RMS(Cart)= 0.05367893 RMS(Int)= 0.00568257 Iteration 2 RMS(Cart)= 0.00553280 RMS(Int)= 0.00083333 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00083324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83172 0.00057 0.00025 0.00917 0.00946 2.84118 R2 2.51558 0.02159 -0.00279 0.04457 0.04246 2.55804 R3 2.06976 0.00162 -0.00051 0.00042 -0.00009 2.06967 R4 2.91776 -0.00551 0.00025 -0.01569 -0.01589 2.90187 R5 2.11140 0.00101 -0.00004 0.00301 0.00297 2.11436 R6 2.89465 0.00144 0.00025 0.00406 0.00437 2.89901 R7 2.81792 0.00275 -0.00023 0.00863 0.00891 2.82684 R8 3.00765 -0.00770 0.00136 -0.01374 -0.01239 2.99525 R9 2.10889 0.00043 -0.00002 0.00173 0.00171 2.11060 R10 2.89696 -0.00034 0.00027 0.00233 0.00255 2.89951 R11 2.05913 0.00332 -0.00030 0.00776 0.00746 2.06659 R12 2.12219 -0.00035 0.00017 0.00093 0.00110 2.12329 R13 2.84974 0.01004 0.00050 0.02662 0.02707 2.87681 R14 3.03126 -0.01221 0.00126 -0.03714 -0.03621 2.99505 R15 2.14625 -0.00011 0.00065 0.00589 0.00654 2.15279 R16 2.74390 0.00214 0.00023 0.02114 0.02219 2.76609 R17 2.11371 0.00037 0.00004 0.00170 0.00174 2.11545 R18 2.12155 -0.00073 -0.00005 -0.00285 -0.00290 2.11865 R19 2.86565 0.00594 -0.00005 0.01498 0.01492 2.88057 R20 2.11379 0.00068 0.00007 0.00283 0.00290 2.11669 R21 2.11911 -0.00070 -0.00007 -0.00287 -0.00294 2.11617 R22 2.39978 -0.04875 0.00487 -0.04766 -0.04278 2.35699 R23 2.37625 -0.00133 0.00309 0.03220 0.03473 2.41098 R24 5.17525 -0.01084 -0.00759 -0.25981 -0.26777 4.90748 R25 2.18546 0.00939 -0.00276 0.00600 0.00324 2.18870 A1 1.99757 -0.00249 0.00020 -0.00657 -0.00645 1.99113 A2 2.08118 0.00044 0.00018 0.00498 0.00268 2.08386 A3 2.19075 0.00214 0.00097 0.01665 0.01514 2.20589 A4 1.85442 0.00297 0.00128 0.02831 0.03008 1.88450 A5 1.96122 -0.00148 -0.00006 -0.00337 -0.00328 1.95794 A6 1.91901 -0.00109 -0.00106 -0.02630 -0.02766 1.89135 A7 1.93624 -0.00042 -0.00098 -0.02120 -0.02236 1.91388 A8 1.87044 -0.00244 0.00044 0.00159 0.00221 1.87266 A9 1.91946 0.00239 0.00041 0.02075 0.02123 1.94069 A10 1.84448 0.00178 0.00069 0.01242 0.01351 1.85799 A11 1.98008 -0.00147 -0.00025 -0.00623 -0.00661 1.97346 A12 1.92998 -0.00089 -0.00070 -0.02034 -0.02106 1.90892 A13 1.97404 -0.00088 -0.00076 -0.02825 -0.02950 1.94454 A14 1.83441 -0.00148 0.00061 0.01452 0.01526 1.84967 A15 1.89540 0.00283 0.00044 0.02793 0.02868 1.92408 A16 1.99488 -0.00139 0.00028 -0.00451 -0.00496 1.98992 A17 2.17475 0.00295 0.00132 0.02804 0.02563 2.20039 A18 2.10273 -0.00137 -0.00003 -0.00625 -0.01010 2.09263 A19 1.90467 -0.00082 0.00004 -0.00053 -0.00069 1.90398 A20 1.91455 0.00053 -0.00034 0.00325 0.00244 1.91699 A21 1.96181 0.00137 0.00139 0.01791 0.01911 1.98092 A22 1.90867 -0.00064 -0.00045 -0.00431 -0.00437 1.90430 A23 1.80339 0.00064 0.00042 0.01223 0.01272 1.81611 A24 1.96671 -0.00116 -0.00102 -0.02811 -0.02892 1.93779 A25 1.91445 0.00212 -0.00059 -0.00059 -0.00145 1.91300 A26 1.95973 -0.00325 -0.00103 -0.03871 -0.04131 1.91842 A27 1.81299 0.00484 0.00240 0.05194 0.05449 1.86748 A28 1.92870 -0.00020 -0.00019 -0.00828 -0.00793 1.92076 A29 2.08574 -0.00808 -0.00154 -0.06498 -0.06571 2.02003 A30 1.75665 0.00452 0.00109 0.06292 0.06408 1.82073 A31 1.91761 -0.00042 0.00004 -0.00339 -0.00323 1.91438 A32 1.87981 0.00008 0.00042 0.00757 0.00799 1.88781 A33 1.92271 0.00069 -0.00041 0.00010 -0.00061 1.92211 A34 1.87774 0.00007 0.00001 -0.00109 -0.00110 1.87664 A35 1.94110 -0.00114 -0.00019 -0.00742 -0.00763 1.93347 A36 1.92338 0.00074 0.00016 0.00469 0.00498 1.92836 A37 1.91715 0.00176 -0.00021 0.00206 0.00163 1.91878 A38 1.91046 -0.00073 -0.00022 -0.00869 -0.00895 1.90151 A39 1.90963 -0.00056 0.00045 0.00660 0.00710 1.91674 A40 1.93096 -0.00164 -0.00022 -0.00761 -0.00775 1.92321 A41 1.91991 0.00088 0.00020 0.00832 0.00846 1.92837 A42 1.87520 0.00025 0.00003 -0.00066 -0.00061 1.87459 A43 2.04439 0.00099 0.00213 0.03085 0.03181 2.07620 A44 1.94464 0.00904 -0.00086 0.02937 0.02857 1.97321 A45 2.29415 -0.01003 -0.00124 -0.06018 -0.06227 2.23188 A46 1.40554 0.00659 0.00199 0.06760 0.06925 1.47479 A47 2.90093 0.00623 0.00368 0.00978 0.01345 2.91438 A48 1.96250 -0.01232 -0.00556 -0.07902 -0.08428 1.87822 A49 1.43379 -0.00340 0.00028 0.00339 0.00303 1.43682 D1 -1.04788 0.00239 0.00040 0.01950 0.02002 -1.02786 D2 3.11475 0.00182 0.00080 0.02894 0.02973 -3.13871 D3 0.97063 0.00058 0.00110 0.02364 0.02460 0.99523 D4 1.92649 0.00312 0.00648 0.11232 0.11895 2.04545 D5 -0.19406 0.00256 0.00688 0.12176 0.12866 -0.06541 D6 -2.33818 0.00131 0.00718 0.11646 0.12353 -2.21465 D7 0.00183 -0.00040 -0.00022 -0.00151 -0.00173 0.00010 D8 2.98587 0.00074 0.00725 0.12256 0.13181 3.11768 D9 -2.96036 -0.00095 -0.00658 -0.09959 -0.10722 -3.06758 D10 0.02368 0.00019 0.00090 0.02448 0.02633 0.05000 D11 3.07949 -0.00085 -0.00202 -0.03570 -0.03774 3.04175 D12 0.98876 0.00010 -0.00128 -0.03208 -0.03346 0.95531 D13 -1.21386 0.00020 -0.00073 -0.01102 -0.01150 -1.22537 D14 -1.06724 -0.00102 -0.00184 -0.03422 -0.03609 -1.10333 D15 3.12522 -0.00006 -0.00110 -0.03060 -0.03181 3.09341 D16 0.92259 0.00004 -0.00055 -0.00954 -0.00986 0.91273 D17 1.02839 0.00012 -0.00163 -0.02025 -0.02191 1.00648 D18 -1.06234 0.00108 -0.00089 -0.01663 -0.01763 -1.07997 D19 3.01822 0.00118 -0.00034 0.00444 0.00432 3.02254 D20 -0.93932 -0.00282 -0.00077 -0.03145 -0.03236 -0.97168 D21 -3.06272 -0.00143 -0.00021 -0.01775 -0.01813 -3.08085 D22 1.16989 -0.00099 -0.00038 -0.01573 -0.01628 1.15361 D23 1.06904 -0.00121 0.00045 -0.01062 -0.00996 1.05908 D24 -1.05436 0.00018 0.00101 0.00309 0.00427 -1.05009 D25 -3.10494 0.00062 0.00084 0.00510 0.00612 -3.09881 D26 -3.10783 -0.00183 -0.00024 -0.02336 -0.02348 -3.13131 D27 1.05195 -0.00044 0.00032 -0.00966 -0.00925 1.04270 D28 -0.99862 0.00000 0.00015 -0.00764 -0.00740 -1.00602 D29 1.01298 -0.00190 -0.00005 -0.00513 -0.00522 1.00776 D30 -1.97820 -0.00341 -0.00745 -0.12698 -0.13325 -2.11145 D31 -3.09772 -0.00267 -0.00067 -0.03586 -0.03695 -3.13467 D32 0.19429 -0.00418 -0.00807 -0.15771 -0.16498 0.02931 D33 -0.96335 -0.00070 -0.00081 -0.01914 -0.02008 -0.98342 D34 2.32866 -0.00222 -0.00820 -0.14099 -0.14811 2.18055 D35 -0.96815 -0.00009 -0.00004 -0.01876 -0.01886 -0.98701 D36 -3.11981 0.00090 0.00140 0.01930 0.01960 -3.10021 D37 1.28060 -0.00549 -0.00069 -0.06436 -0.06456 1.21604 D38 3.13878 0.00106 0.00026 -0.00178 -0.00145 3.13733 D39 0.98712 0.00205 0.00170 0.03628 0.03701 1.02413 D40 -0.89566 -0.00434 -0.00040 -0.04738 -0.04715 -0.94281 D41 1.07382 -0.00097 -0.00026 -0.02964 -0.02958 1.04424 D42 -1.07784 0.00002 0.00118 0.00843 0.00888 -1.06896 D43 -2.96062 -0.00638 -0.00091 -0.07524 -0.07528 -3.03590 D44 3.05283 0.00061 -0.00007 0.00385 0.00399 3.05682 D45 -1.18985 0.00052 0.00020 0.00500 0.00545 -1.18440 D46 0.90846 0.00187 0.00041 0.01538 0.01609 0.92455 D47 1.07011 -0.00027 -0.00088 -0.00893 -0.00985 1.06027 D48 3.11062 -0.00036 -0.00061 -0.00777 -0.00838 3.10223 D49 -1.07427 0.00099 -0.00040 0.00260 0.00226 -1.07201 D50 -1.04714 0.00011 -0.00055 0.00166 0.00100 -1.04614 D51 0.99337 0.00002 -0.00027 0.00282 0.00246 0.99583 D52 3.09167 0.00137 -0.00006 0.01319 0.01310 3.10477 D53 -0.01176 0.00076 0.00084 0.03408 0.03496 0.02321 D54 2.15807 -0.00204 -0.00105 -0.02122 -0.02308 2.13499 D55 -2.10059 -0.00172 -0.00081 0.01149 0.01052 -2.09008 D56 -2.10003 0.00183 0.00128 0.03538 0.03699 -2.06304 D57 0.06979 -0.00097 -0.00061 -0.01991 -0.02105 0.04874 D58 2.09431 -0.00065 -0.00037 0.01279 0.01255 2.10686 D59 2.18808 0.00211 0.00164 0.03918 0.04042 2.22850 D60 -1.92528 -0.00069 -0.00024 -0.01611 -0.01763 -1.94291 D61 0.09924 -0.00038 0.00000 0.01659 0.01597 0.11522 D62 -0.05894 -0.00037 -0.00212 0.01515 0.01394 -0.04499 D63 3.08331 0.00013 -0.00057 -0.04575 -0.04754 3.03577 D64 1.99201 -0.00030 -0.00119 0.03035 0.03044 2.02245 D65 -1.14892 0.00020 0.00035 -0.03055 -0.03104 -1.17997 D66 -2.23309 -0.00125 -0.00198 0.01879 0.01865 -2.21444 D67 0.90916 -0.00074 -0.00044 -0.04212 -0.04284 0.86632 D68 -2.57322 -0.00003 -0.00125 -0.02186 -0.02264 -2.59586 D69 0.90384 -0.00096 0.00010 0.00807 0.01003 0.91386 D70 -0.43369 0.00150 -0.00101 -0.02212 -0.02458 -0.45827 D71 3.04336 0.00057 0.00034 0.00782 0.00809 3.05145 D72 1.67923 0.00021 -0.00125 -0.02043 -0.02464 1.65459 D73 -1.12691 -0.00071 0.00010 0.00951 0.00803 -1.11888 D74 0.02363 0.00006 0.00029 0.01046 0.01084 0.03447 D75 2.13473 -0.00077 -0.00027 -0.00397 -0.00420 2.13053 D76 -2.07938 -0.00092 -0.00025 -0.00429 -0.00450 -2.08387 D77 -2.10692 0.00089 0.00065 0.01971 0.02044 -2.08647 D78 0.00419 0.00006 0.00009 0.00528 0.00540 0.00959 D79 2.07327 -0.00009 0.00011 0.00496 0.00510 2.07837 D80 2.09545 0.00105 0.00065 0.02276 0.02346 2.11891 D81 -2.07664 0.00022 0.00009 0.00833 0.00843 -2.06821 D82 -0.00755 0.00006 0.00011 0.00801 0.00813 0.00057 D83 -0.87245 -0.00171 -0.00078 -0.01277 -0.01210 -0.88455 D84 2.26992 -0.00112 0.00113 -0.08513 -0.08032 2.18960 D85 0.86674 -0.00385 0.00107 -0.00277 -0.00081 0.86594 D86 -2.35985 -0.00103 0.00219 -0.00391 -0.00097 -2.36081 Item Value Threshold Converged? Maximum Force 0.048748 0.000450 NO RMS Force 0.005205 0.000300 NO Maximum Displacement 0.300121 0.001800 NO RMS Displacement 0.055811 0.001200 NO Predicted change in Energy=-1.029237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298963 0.050139 -0.157209 2 6 0 0.197326 -0.059312 -0.059168 3 6 0 -0.689590 2.358967 -0.029888 4 6 0 -1.761990 1.322042 -0.141504 5 1 0 -1.896338 -0.857114 -0.297024 6 1 0 -2.808993 1.627204 -0.222806 7 6 0 0.806955 0.704699 -1.243534 8 1 0 1.924814 0.724429 -1.131869 9 6 0 0.282598 2.133774 -1.261319 10 1 0 1.151108 2.869177 -1.209654 11 1 0 -1.089270 3.401719 -0.011247 12 1 0 0.545238 -1.122553 -0.077963 13 6 0 0.150006 2.089734 1.225836 14 1 0 1.007281 2.808417 1.267512 15 1 0 -0.493652 2.279626 2.123949 16 6 0 0.650890 0.650046 1.223222 17 1 0 1.769670 0.629843 1.273807 18 1 0 0.265079 0.099204 2.118620 19 6 0 0.572211 -0.004628 -2.641281 20 6 0 -0.452898 2.526089 -2.464525 21 8 0 -0.017427 -1.103359 -2.669415 22 8 0 0.972719 0.694988 -3.630164 23 8 0 -1.076361 3.058524 -3.282608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503487 0.000000 3 C 2.391283 2.575956 0.000000 4 C 1.353654 2.398716 1.495899 0.000000 5 H 1.095223 2.253108 3.445400 2.188826 0.000000 6 H 2.184406 3.450952 2.250459 1.093595 2.647694 7 C 2.458341 1.535605 2.539525 2.862701 3.262351 8 H 3.434730 2.179255 3.274322 3.863999 4.218940 9 C 2.839354 2.502412 1.585019 2.468448 3.824009 10 H 3.880395 3.287759 2.245068 3.467089 4.899497 11 H 3.361305 3.692744 1.116881 2.189652 4.344041 12 H 2.186907 1.118873 3.694332 3.362050 2.465713 13 C 2.858719 2.504370 1.534357 2.472792 3.897505 14 H 3.867389 3.261898 2.182802 3.444343 4.931014 15 H 3.289806 3.273237 2.164185 2.767296 4.203306 16 C 2.463211 1.534090 2.507505 2.852376 3.327319 17 H 3.435166 2.173481 3.276804 3.867152 4.256544 18 H 2.761890 2.184601 3.260983 3.272997 3.379587 19 C 3.110451 2.609758 3.741403 3.668437 3.509417 20 C 3.488533 3.590658 2.451818 2.925726 4.269384 21 O 3.046977 2.819493 4.405293 3.913617 3.036311 22 O 4.199737 3.731249 4.300476 4.476894 4.663726 23 O 4.343737 4.661946 3.349502 3.654037 4.991823 6 7 8 9 10 6 H 0.000000 7 C 3.868847 0.000000 8 H 4.904113 1.123596 0.000000 9 C 3.300463 1.522341 2.167921 0.000000 10 H 4.266001 2.191929 2.281362 1.139208 0.000000 11 H 2.480143 3.519676 4.184301 2.247751 2.595972 12 H 4.339701 2.183094 2.534816 3.474619 4.193055 13 C 3.326887 2.906491 3.251580 2.491076 2.746151 14 H 4.263832 3.281937 3.307854 2.715749 2.482081 15 H 3.360613 3.938517 4.343727 3.476187 3.763737 16 C 3.875130 2.472293 2.678595 2.917196 3.330713 17 H 4.919220 2.696188 2.412528 3.301523 3.400707 18 H 4.155356 3.458950 3.702878 3.945095 4.419865 19 C 4.465919 1.584912 2.153923 2.561432 3.262427 20 C 3.374089 2.528934 3.267333 1.463752 2.065247 21 O 4.608113 2.445775 3.078499 3.542849 4.390605 22 O 5.174984 2.392400 2.673730 2.856186 3.258495 23 O 3.796456 3.639394 4.368149 2.605291 3.048706 11 12 13 14 15 11 H 0.000000 12 H 4.810936 0.000000 13 C 2.188032 3.489253 0.000000 14 H 2.526412 4.180468 1.119448 0.000000 15 H 2.484535 4.183602 1.121143 1.807182 0.000000 16 C 3.481922 2.201443 1.524334 2.188046 2.185593 17 H 4.184280 2.529309 2.181030 2.308130 2.926970 18 H 4.156586 2.529062 2.184609 2.935147 2.308667 19 C 4.613111 2.796620 4.418054 4.835408 5.390853 20 C 2.681467 4.472643 3.764660 4.017453 4.595269 21 O 5.339516 2.651902 5.039529 5.643705 5.886231 22 O 4.967369 4.013020 5.118878 5.334324 6.145823 23 O 3.289339 5.511872 4.771645 5.010759 5.493367 16 17 18 19 20 16 C 0.000000 17 H 1.120104 0.000000 18 H 1.119828 1.805292 0.000000 19 C 3.920354 4.142990 4.770930 0.000000 20 C 4.282215 4.744542 5.235502 2.736169 0.000000 21 O 4.321308 4.663335 4.944820 1.247266 3.661216 22 O 4.864253 4.968733 5.822735 1.275837 2.596927 23 O 5.393206 5.895701 6.303198 3.537229 1.158211 21 22 23 21 O 0.000000 22 O 2.266601 0.000000 23 O 4.338042 3.147353 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 0.981094 -0.703914 1.426308 2 6 0 0.953830 -1.299938 0.046277 3 6 0 1.230455 1.260811 0.086193 4 6 0 1.126620 0.641778 1.444033 5 1 0 0.821750 -1.351715 2.294915 6 1 0 1.149930 1.275253 2.335164 7 6 0 -0.214879 -0.664909 -0.721148 8 1 0 -0.189564 -1.018285 -1.787428 9 6 0 -0.086275 0.851775 -0.695598 10 1 0 -0.048387 1.258528 -1.759041 11 1 0 1.357059 2.369997 0.119370 12 1 0 0.829597 -2.411667 0.068667 13 6 0 2.393603 0.616405 -0.679362 14 1 0 2.421202 1.011999 -1.726218 15 1 0 3.350720 0.917745 -0.179279 16 6 0 2.245766 -0.900743 -0.678275 17 1 0 2.207336 -1.286199 -1.729265 18 1 0 3.125447 -1.379904 -0.177694 19 6 0 -1.638565 -1.123823 -0.197258 20 6 0 -1.196248 1.573417 -0.071290 21 8 0 -1.701599 -1.965037 0.721470 22 8 0 -2.601364 -0.500439 -0.755979 23 8 0 -1.921724 2.354113 0.382199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117105 0.8418393 0.6437035 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 465.5559707541 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.004429 -0.002043 -0.015197 Ang= 1.83 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) = -0.424533620283E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9991 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 -0.000738383 0.009577742 -0.000067254 2 6 -0.001683591 0.003420056 -0.002711755 3 6 0.007202648 -0.002374885 -0.006784305 4 6 0.003011312 -0.009450844 -0.002086967 5 1 -0.000393887 0.000633361 0.001136041 6 1 0.000858573 -0.000526830 0.001660417 7 6 -0.000366054 -0.011333564 -0.010082552 8 1 -0.000410095 0.000984674 0.001163991 9 6 -0.010135275 0.011777457 0.007263831 10 1 -0.003169084 -0.002928420 -0.000375049 11 1 0.000543937 -0.000172665 -0.001899170 12 1 -0.000565907 -0.000354707 -0.001504613 13 6 -0.001335184 -0.000650289 -0.001657589 14 1 0.000102975 -0.000264331 -0.000296003 15 1 0.000338298 -0.000274229 -0.000492715 16 6 0.000101208 -0.000139483 0.000303684 17 1 0.000006927 0.000063417 0.000440040 18 1 -0.000425424 0.000442649 -0.000716930 19 6 -0.002125306 0.012520201 -0.000561407 20 6 0.019071349 -0.012422054 0.010061625 21 8 0.006601678 0.004921220 -0.000464217 22 8 -0.015234848 0.001425492 0.014892434 23 8 -0.001255866 -0.004873967 -0.007221537 ------------------------------------------------------------------- Cartesian Forces: Max 0.019071349 RMS 0.005732482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016594294 RMS 0.002994627 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= -1.14D-02 DEPred=-1.03D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 4.0363D+00 1.6752D+00 Trust test= 1.11D+00 RLast= 5.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00373 0.00445 0.00459 0.00698 Eigenvalues --- 0.00935 0.01104 0.01527 0.02107 0.02447 Eigenvalues --- 0.03080 0.03589 0.03736 0.04214 0.04468 Eigenvalues --- 0.04623 0.04958 0.05020 0.05043 0.05090 Eigenvalues --- 0.05359 0.05705 0.06328 0.07029 0.07774 Eigenvalues --- 0.07920 0.07978 0.08394 0.08916 0.09220 Eigenvalues --- 0.09555 0.10565 0.12236 0.15372 0.16037 Eigenvalues --- 0.16093 0.17808 0.19153 0.23565 0.24209 Eigenvalues --- 0.25686 0.26390 0.27138 0.27243 0.27622 Eigenvalues --- 0.29276 0.29574 0.29844 0.30729 0.31384 Eigenvalues --- 0.31461 0.31478 0.31572 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.31650 0.35514 Eigenvalues --- 0.65437 0.96641 1.08597 RFO step: Lambda=-1.79191834D-02 EMin= 2.64852853D-03 Quartic linear search produced a step of 0.82991. Iteration 1 RMS(Cart)= 0.06603539 RMS(Int)= 0.03807961 Iteration 2 RMS(Cart)= 0.02193037 RMS(Int)= 0.01807456 Iteration 3 RMS(Cart)= 0.01648049 RMS(Int)= 0.00223272 Iteration 4 RMS(Cart)= 0.00084029 RMS(Int)= 0.00205527 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00205527 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00205527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84118 -0.00202 0.00785 -0.00635 0.00155 2.84273 R2 2.55804 -0.00979 0.03524 -0.03620 0.00029 2.55832 R3 2.06967 -0.00045 -0.00007 -0.00304 -0.00311 2.06656 R4 2.90187 -0.00481 -0.01318 -0.02334 -0.03779 2.86408 R5 2.11436 0.00019 0.00246 0.00092 0.00338 2.11775 R6 2.89901 -0.00073 0.00362 0.00075 0.00435 2.90336 R7 2.82684 0.00001 0.00740 0.00135 0.00972 2.83655 R8 2.99525 -0.01287 -0.01029 -0.04693 -0.05682 2.93843 R9 2.11060 -0.00039 0.00142 -0.00190 -0.00048 2.11012 R10 2.89951 -0.00242 0.00212 -0.00509 -0.00290 2.89661 R11 2.06659 -0.00109 0.00619 -0.00325 0.00294 2.06953 R12 2.12329 -0.00028 0.00092 -0.00062 0.00029 2.12358 R13 2.87681 -0.00009 0.02246 -0.00392 0.01859 2.89540 R14 2.99505 -0.01130 -0.03005 -0.05079 -0.08321 2.91184 R15 2.15279 -0.00432 0.00543 -0.01282 -0.00739 2.14540 R16 2.76609 -0.01107 0.01841 -0.03836 -0.01687 2.74922 R17 2.11545 -0.00010 0.00144 -0.00002 0.00143 2.11687 R18 2.11865 -0.00064 -0.00241 -0.00286 -0.00526 2.11339 R19 2.88057 -0.00138 0.01239 0.00437 0.01678 2.89735 R20 2.11669 0.00003 0.00241 0.00092 0.00333 2.12002 R21 2.11617 -0.00064 -0.00244 -0.00313 -0.00557 2.11060 R22 2.35699 -0.00745 -0.03551 0.01402 -0.02148 2.33551 R23 2.41098 -0.01464 0.02882 -0.01224 0.01366 2.42464 R24 4.90748 -0.01659 -0.22222 -0.47608 -0.69792 4.20956 R25 2.18870 0.00354 0.00269 -0.00352 -0.00083 2.18787 A1 1.99113 0.00093 -0.00535 0.00585 0.00017 1.99130 A2 2.08386 0.00024 0.00222 -0.00381 -0.00640 2.07746 A3 2.20589 -0.00118 0.01257 -0.00014 0.00765 2.21354 A4 1.88450 0.00021 0.02496 0.01012 0.03581 1.92031 A5 1.95794 0.00002 -0.00272 -0.00506 -0.00739 1.95054 A6 1.89135 -0.00044 -0.02296 -0.00979 -0.03313 1.85822 A7 1.91388 0.00009 -0.01856 -0.00408 -0.02280 1.89108 A8 1.87266 -0.00036 0.00184 -0.00899 -0.00682 1.86584 A9 1.94069 0.00045 0.01762 0.01740 0.03518 1.97587 A10 1.85799 0.00045 0.01121 0.01007 0.02221 1.88019 A11 1.97346 0.00033 -0.00549 0.00187 -0.00374 1.96973 A12 1.90892 -0.00081 -0.01748 -0.00805 -0.02561 1.88330 A13 1.94454 -0.00088 -0.02448 -0.01555 -0.04100 1.90354 A14 1.84967 0.00014 0.01266 -0.00714 0.00588 1.85555 A15 1.92408 0.00074 0.02380 0.01774 0.04215 1.96623 A16 1.98992 0.00093 -0.00412 0.00492 -0.00062 1.98931 A17 2.20039 -0.00066 0.02127 0.00741 0.02084 2.22123 A18 2.09263 -0.00026 -0.00838 -0.01158 -0.02670 2.06593 A19 1.90398 0.00058 -0.00057 0.01017 0.00856 1.91254 A20 1.91699 -0.00175 0.00203 0.00194 0.00358 1.92056 A21 1.98092 0.00095 0.01586 0.01276 0.02652 2.00743 A22 1.90430 0.00022 -0.00362 -0.00607 -0.00851 1.89580 A23 1.81611 0.00028 0.01055 0.02395 0.03504 1.85115 A24 1.93779 -0.00014 -0.02400 -0.04152 -0.06532 1.87247 A25 1.91300 0.00185 -0.00121 0.00434 0.00205 1.91505 A26 1.91842 -0.00043 -0.03429 -0.00291 -0.04063 1.87779 A27 1.86748 0.00160 0.04522 0.02146 0.06691 1.93439 A28 1.92076 0.00045 -0.00658 0.01089 0.00702 1.92778 A29 2.02003 -0.00481 -0.05453 -0.05335 -0.10514 1.91489 A30 1.82073 0.00139 0.05318 0.02131 0.07291 1.89363 A31 1.91438 0.00005 -0.00268 0.00149 -0.00098 1.91340 A32 1.88781 0.00013 0.00663 -0.00266 0.00400 1.89181 A33 1.92211 -0.00023 -0.00050 0.00078 -0.00026 1.92185 A34 1.87664 0.00011 -0.00091 0.00229 0.00132 1.87796 A35 1.93347 0.00026 -0.00633 -0.00161 -0.00792 1.92555 A36 1.92836 -0.00032 0.00413 -0.00027 0.00409 1.93245 A37 1.91878 -0.00100 0.00135 -0.00576 -0.00507 1.91371 A38 1.90151 0.00068 -0.00743 0.00407 -0.00335 1.89816 A39 1.91674 0.00005 0.00590 -0.00095 0.00519 1.92193 A40 1.92321 0.00019 -0.00643 -0.00081 -0.00695 1.91625 A41 1.92837 0.00018 0.00702 0.00146 0.00845 1.93682 A42 1.87459 -0.00006 -0.00051 0.00223 0.00169 1.87627 A43 2.07620 -0.00072 0.02640 0.00208 0.02569 2.10189 A44 1.97321 0.00364 0.02371 -0.01006 0.01287 1.98608 A45 2.23188 -0.00281 -0.05168 0.00648 -0.04628 2.18560 A46 1.47479 0.00377 0.05747 0.07586 0.13308 1.60787 A47 2.91438 0.00711 0.01116 0.10681 0.11770 3.03208 A48 1.87822 -0.01020 -0.06994 -0.17315 -0.24293 1.63529 A49 1.43682 -0.00092 0.00251 0.06057 0.06158 1.49840 D1 -1.02786 0.00116 0.01662 0.02056 0.03776 -0.99010 D2 -3.13871 0.00090 0.02467 0.02202 0.04697 -3.09174 D3 0.99523 0.00062 0.02041 0.01022 0.03048 1.02572 D4 2.04545 0.00103 0.09872 0.04876 0.14801 2.19346 D5 -0.06541 0.00077 0.10678 0.05022 0.15721 0.09181 D6 -2.21465 0.00049 0.10252 0.03842 0.14073 -2.07392 D7 0.00010 0.00001 -0.00144 -0.00274 -0.00393 -0.00383 D8 3.11768 0.00008 0.10939 0.03414 0.14759 -3.01791 D9 -3.06758 0.00008 -0.08898 -0.03313 -0.12368 3.09193 D10 0.05000 0.00015 0.02185 0.00376 0.02784 0.07784 D11 3.04175 -0.00133 -0.03132 -0.01815 -0.04956 2.99220 D12 0.95531 -0.00089 -0.02777 -0.01812 -0.04657 0.90874 D13 -1.22537 -0.00005 -0.00955 0.02567 0.01735 -1.20802 D14 -1.10333 -0.00111 -0.02995 -0.02048 -0.05048 -1.15382 D15 3.09341 -0.00068 -0.02640 -0.02045 -0.04750 3.04591 D16 0.91273 0.00017 -0.00818 0.02335 0.01642 0.92915 D17 1.00648 -0.00073 -0.01819 -0.00722 -0.02527 0.98120 D18 -1.07997 -0.00030 -0.01463 -0.00719 -0.02228 -1.10225 D19 3.02254 0.00055 0.00359 0.03660 0.04163 3.06418 D20 -0.97168 0.00012 -0.02686 -0.00731 -0.03438 -1.00606 D21 -3.08085 0.00007 -0.01505 -0.00532 -0.02071 -3.10157 D22 1.15361 -0.00028 -0.01351 -0.00984 -0.02376 1.12984 D23 1.05908 -0.00005 -0.00826 -0.00518 -0.01291 1.04617 D24 -1.05009 -0.00010 0.00354 -0.00319 0.00076 -1.04933 D25 -3.09881 -0.00045 0.00508 -0.00771 -0.00229 -3.10111 D26 -3.13131 0.00010 -0.01949 -0.00566 -0.02472 3.12716 D27 1.04270 0.00005 -0.00768 -0.00367 -0.01105 1.03165 D28 -1.00602 -0.00030 -0.00614 -0.00819 -0.01410 -1.02012 D29 1.00776 -0.00061 -0.00433 -0.00887 -0.01353 0.99422 D30 -2.11145 -0.00067 -0.11058 -0.04353 -0.15119 -2.26264 D31 -3.13467 -0.00120 -0.03067 -0.02020 -0.05191 3.09660 D32 0.02931 -0.00126 -0.13692 -0.05485 -0.18957 -0.16026 D33 -0.98342 -0.00062 -0.01666 -0.00191 -0.01914 -1.00256 D34 2.18055 -0.00068 -0.12292 -0.03656 -0.15679 2.02376 D35 -0.98701 0.00183 -0.01565 0.01215 -0.00356 -0.99056 D36 -3.10021 0.00037 0.01627 -0.00226 0.01167 -3.08854 D37 1.21604 -0.00188 -0.05358 -0.03692 -0.08912 1.12692 D38 3.13733 0.00167 -0.00120 0.01270 0.01175 -3.13410 D39 1.02413 0.00021 0.03071 -0.00171 0.02698 1.05111 D40 -0.94281 -0.00204 -0.03913 -0.03637 -0.07381 -1.01662 D41 1.04424 0.00118 -0.02455 0.00429 -0.01964 1.02460 D42 -1.06896 -0.00028 0.00737 -0.01012 -0.00442 -1.07338 D43 -3.03590 -0.00253 -0.06247 -0.04478 -0.10521 -3.14110 D44 3.05682 -0.00032 0.00331 -0.00598 -0.00217 3.05465 D45 -1.18440 -0.00009 0.00452 -0.00394 0.00115 -1.18325 D46 0.92455 -0.00053 0.01335 -0.00546 0.00851 0.93306 D47 1.06027 -0.00053 -0.00817 -0.01018 -0.01867 1.04159 D48 3.10223 -0.00030 -0.00696 -0.00813 -0.01535 3.08688 D49 -1.07201 -0.00074 0.00187 -0.00966 -0.00799 -1.08000 D50 -1.04614 0.00004 0.00083 0.00297 0.00370 -1.04243 D51 0.99583 0.00027 0.00204 0.00501 0.00702 1.00285 D52 3.10477 -0.00017 0.01087 0.00349 0.01439 3.11916 D53 0.02321 -0.00031 0.02902 0.00384 0.03318 0.05639 D54 2.13499 0.00063 -0.01915 0.00992 -0.01131 2.12368 D55 -2.09008 -0.00046 0.00873 0.00992 0.01729 -2.07278 D56 -2.06304 -0.00009 0.03070 -0.00605 0.02579 -2.03725 D57 0.04874 0.00085 -0.01747 0.00004 -0.01870 0.03004 D58 2.10686 -0.00024 0.01041 0.00003 0.00991 2.11677 D59 2.22850 -0.00047 0.03354 -0.00851 0.02350 2.25199 D60 -1.94291 0.00046 -0.01463 -0.00243 -0.02099 -1.96390 D61 0.11522 -0.00063 0.01326 -0.00243 0.00761 0.12282 D62 -0.04499 -0.00276 0.01157 -0.07849 -0.06518 -0.11018 D63 3.03577 -0.00103 -0.03945 -0.10253 -0.14530 2.89047 D64 2.02245 -0.00139 0.02526 -0.04447 -0.01589 2.00656 D65 -1.17997 0.00034 -0.02576 -0.06851 -0.09601 -1.27598 D66 -2.21444 -0.00104 0.01547 -0.05806 -0.03846 -2.25291 D67 0.86632 0.00068 -0.03555 -0.08209 -0.11859 0.74774 D68 -2.59586 0.00170 -0.01879 -0.00083 -0.02029 -2.61614 D69 0.91386 0.00004 0.00832 -0.01752 -0.00503 0.90883 D70 -0.45827 0.00211 -0.02040 -0.01446 -0.04029 -0.49856 D71 3.05145 0.00045 0.00671 -0.03116 -0.02504 3.02641 D72 1.65459 0.00083 -0.02045 -0.01691 -0.04565 1.60894 D73 -1.11888 -0.00083 0.00666 -0.03360 -0.03039 -1.14927 D74 0.03447 -0.00015 0.00900 0.00632 0.01543 0.04991 D75 2.13053 0.00018 -0.00348 0.00720 0.00380 2.13434 D76 -2.08387 0.00033 -0.00373 0.01035 0.00676 -2.07711 D77 -2.08647 -0.00023 0.01697 0.00499 0.02204 -2.06443 D78 0.00959 0.00010 0.00448 0.00587 0.01041 0.02000 D79 2.07837 0.00025 0.00424 0.00902 0.01337 2.09174 D80 2.11891 -0.00033 0.01947 0.00335 0.02284 2.14176 D81 -2.06821 0.00000 0.00699 0.00422 0.01121 -2.05700 D82 0.00057 0.00015 0.00674 0.00738 0.01417 0.01474 D83 -0.88455 -0.00020 -0.01004 0.00871 0.00548 -0.87907 D84 2.18960 0.00184 -0.06666 -0.01820 -0.07591 2.11369 D85 0.86594 -0.00054 -0.00067 -0.00607 -0.00211 0.86383 D86 -2.36081 0.00273 -0.00080 0.04175 0.04207 -2.31875 Item Value Threshold Converged? Maximum Force 0.016594 0.000450 NO RMS Force 0.002995 0.000300 NO Maximum Displacement 0.665476 0.001800 NO RMS Displacement 0.090296 0.001200 NO Predicted change in Energy=-1.482292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311821 0.061658 -0.147943 2 6 0 0.186088 -0.062396 -0.086109 3 6 0 -0.672973 2.367776 -0.041621 4 6 0 -1.761962 1.338269 -0.127286 5 1 0 -1.919421 -0.847460 -0.163234 6 1 0 -2.801970 1.673623 -0.054652 7 6 0 0.818391 0.710596 -1.226172 8 1 0 1.932802 0.744660 -1.085655 9 6 0 0.283814 2.146338 -1.247192 10 1 0 1.137018 2.888827 -1.148945 11 1 0 -1.061862 3.414055 -0.071997 12 1 0 0.517758 -1.130484 -0.157303 13 6 0 0.149520 2.079936 1.219407 14 1 0 1.025965 2.776140 1.264095 15 1 0 -0.491050 2.284918 2.112927 16 6 0 0.626452 0.622792 1.216618 17 1 0 1.745958 0.589361 1.281206 18 1 0 0.222441 0.068259 2.097919 19 6 0 0.583375 0.114005 -2.627301 20 6 0 -0.402761 2.396023 -2.505278 21 8 0 0.022496 -0.979761 -2.755892 22 8 0 0.865844 0.918154 -3.586367 23 8 0 -0.983688 2.706369 -3.457458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504308 0.000000 3 C 2.395332 2.577926 0.000000 4 C 1.353806 2.399678 1.501040 0.000000 5 H 1.093576 2.248431 3.450532 2.191688 0.000000 6 H 2.197198 3.455899 2.239340 1.095150 2.673302 7 C 2.474167 1.515608 2.524594 2.873977 3.324604 8 H 3.445776 2.168281 3.242619 3.862917 4.269114 9 C 2.846101 2.497232 1.554952 2.468271 3.871955 10 H 3.871912 3.277744 2.184886 3.442688 4.926793 11 H 3.362561 3.693683 1.116628 2.191367 4.347902 12 H 2.183724 1.120663 3.697168 3.360471 2.453565 13 C 2.842290 2.509043 1.532821 2.453043 3.842117 14 H 3.850650 3.253572 2.181295 3.431611 4.882934 15 H 3.275375 3.286968 2.163801 2.744070 4.127099 16 C 2.435939 1.536392 2.513293 2.832403 3.247630 17 H 3.416277 2.174289 3.280832 3.853598 4.193550 18 H 2.719907 2.188235 3.266064 3.240728 3.246371 19 C 3.121173 2.578102 3.652894 3.639986 3.641433 20 C 3.439866 3.498992 2.478592 2.936173 4.278506 21 O 3.109076 2.827731 4.365426 3.932826 3.241978 22 O 4.159155 3.698020 4.127298 4.364298 4.753203 23 O 4.249124 4.516683 3.446611 3.683402 4.935303 6 7 8 9 10 6 H 0.000000 7 C 3.925162 0.000000 8 H 4.933964 1.123751 0.000000 9 C 3.341807 1.532178 2.170243 0.000000 10 H 4.264952 2.202766 2.287953 1.135297 0.000000 11 H 2.461175 3.489436 4.137775 2.190669 2.504147 12 H 4.346740 2.149985 2.525936 3.461235 4.185892 13 C 3.240310 2.881552 3.205677 2.471144 2.690454 14 H 4.196156 3.242066 3.235829 2.693325 2.418221 15 H 3.226829 3.916977 4.298648 3.451089 3.695282 16 C 3.804530 2.451892 2.649880 2.917011 3.315340 17 H 4.862488 2.676196 2.379298 3.309809 3.400585 18 H 4.044479 3.437635 3.676683 3.938520 4.397064 19 C 4.528962 1.540881 2.143677 2.474836 3.192443 20 C 3.504801 2.442946 3.193302 1.454823 2.110311 21 O 4.723849 2.414705 3.067995 3.480942 4.334791 22 O 5.147485 2.369778 2.724345 2.705353 3.146126 23 O 3.993971 3.494171 4.240243 2.608730 3.140050 11 12 13 14 15 11 H 0.000000 12 H 4.811997 0.000000 13 C 2.216990 3.512511 0.000000 14 H 2.559512 4.188121 1.120202 0.000000 15 H 2.524810 4.223341 1.118358 1.806419 0.000000 16 C 3.507432 2.230123 1.533213 2.190610 2.194275 17 H 4.206412 2.556492 2.185005 2.302321 2.927606 18 H 4.189549 2.571036 2.196348 2.945086 2.328706 19 C 4.486280 2.766577 4.341691 4.735590 5.323252 20 C 2.718761 4.335503 3.778651 4.048941 4.620384 21 O 5.261629 2.649654 5.018056 5.592320 5.884493 22 O 4.721903 4.009558 4.995830 5.196608 6.015908 23 O 3.459519 5.278902 4.852798 5.131923 5.607985 16 17 18 19 20 16 C 0.000000 17 H 1.121866 0.000000 18 H 1.116881 1.805456 0.000000 19 C 3.877684 4.105361 4.739205 0.000000 20 C 4.249251 4.713648 5.196035 2.488967 0.000000 21 O 4.325942 4.661612 4.969688 1.235899 3.411681 22 O 4.818009 4.957415 5.783372 1.283063 2.227601 23 O 5.364777 5.864096 6.267103 3.140891 1.157773 21 22 23 21 O 0.000000 22 O 2.236740 0.000000 23 O 3.884862 2.575869 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 1.033686 -0.661660 1.433476 2 6 0 0.988261 -1.264677 0.056069 3 6 0 1.192923 1.305039 0.075407 4 6 0 1.138416 0.688057 1.442697 5 1 0 1.021642 -1.324140 2.303466 6 1 0 1.295602 1.335073 2.312190 7 6 0 -0.158743 -0.667479 -0.734375 8 1 0 -0.093028 -1.002558 -1.804992 9 6 0 -0.083142 0.862327 -0.695009 10 1 0 -0.012094 1.283227 -1.747005 11 1 0 1.232960 2.420576 0.104218 12 1 0 0.849955 -2.376142 0.093534 13 6 0 2.381921 0.690627 -0.671802 14 1 0 2.396059 1.063622 -1.727987 15 1 0 3.324739 1.035291 -0.178826 16 6 0 2.285609 -0.839382 -0.648566 17 1 0 2.272462 -1.235186 -1.698209 18 1 0 3.168315 -1.287675 -0.131568 19 6 0 -1.564428 -1.069073 -0.247459 20 6 0 -1.280049 1.396773 -0.063909 21 8 0 -1.700330 -1.914053 0.644160 22 8 0 -2.505918 -0.341035 -0.726842 23 8 0 -2.176669 1.935664 0.432183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3507981 0.8282879 0.6688527 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 470.2596171387 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.008590 0.002414 -0.018827 Ang= -2.39 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) = -0.589320036443E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9988 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 -0.002931242 0.011879471 0.002575522 2 6 -0.005629805 -0.003383638 0.004492403 3 6 -0.000573351 -0.003432897 -0.007182266 4 6 0.002521158 -0.008634449 0.005552706 5 1 -0.001322146 0.000782482 -0.002391078 6 1 0.001070253 -0.002906732 -0.003582846 7 6 0.009966705 0.002096964 -0.005446333 8 1 0.000770529 -0.000396919 0.001424207 9 6 -0.004561026 0.011217960 0.011762794 10 1 -0.002004941 -0.001862661 -0.005390528 11 1 -0.000645783 0.000267317 0.003573675 12 1 -0.000574850 -0.000019562 0.002629144 13 6 0.001831682 -0.002712460 0.000506628 14 1 -0.000251261 -0.000481818 0.000043413 15 1 -0.000120512 -0.000683608 0.000702456 16 6 0.003185639 0.003684696 -0.000096683 17 1 -0.001060451 0.000070431 0.000926695 18 1 -0.001292267 0.000430196 0.000076868 19 6 -0.005516852 0.000779435 0.006068168 20 6 0.030342340 -0.015903172 -0.004808089 21 8 0.000253321 -0.017932884 -0.004494170 22 8 -0.011881499 0.020501807 0.002146399 23 8 -0.011575638 0.006640040 -0.009089087 ------------------------------------------------------------------- Cartesian Forces: Max 0.030342340 RMS 0.006995736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016223180 RMS 0.003194423 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= -1.65D-02 DEPred=-1.48D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-01 DXNew= 4.0363D+00 2.9162D+00 Trust test= 1.11D+00 RLast= 9.72D-01 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00301 0.00450 0.00473 0.00688 Eigenvalues --- 0.00763 0.01100 0.01661 0.02130 0.02487 Eigenvalues --- 0.03070 0.03454 0.03789 0.04367 0.04439 Eigenvalues --- 0.04658 0.04890 0.05070 0.05097 0.05192 Eigenvalues --- 0.05526 0.05709 0.06486 0.07331 0.07737 Eigenvalues --- 0.07890 0.07957 0.08484 0.08674 0.09046 Eigenvalues --- 0.09534 0.10418 0.12389 0.15515 0.15877 Eigenvalues --- 0.16071 0.18098 0.19405 0.23461 0.24801 Eigenvalues --- 0.25721 0.26206 0.27145 0.27305 0.27696 Eigenvalues --- 0.29404 0.29567 0.29868 0.31360 0.31455 Eigenvalues --- 0.31469 0.31543 0.31574 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31586 0.33248 0.35898 Eigenvalues --- 0.67688 0.99754 1.13380 RFO step: Lambda=-1.20695845D-02 EMin= 2.47057784D-03 Quartic linear search produced a step of 0.23170. Iteration 1 RMS(Cart)= 0.03738809 RMS(Int)= 0.02771991 Iteration 2 RMS(Cart)= 0.01860516 RMS(Int)= 0.00922905 Iteration 3 RMS(Cart)= 0.00890159 RMS(Int)= 0.00095816 Iteration 4 RMS(Cart)= 0.00004464 RMS(Int)= 0.00095746 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00095746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84273 0.00047 0.00036 0.00237 0.00289 2.84562 R2 2.55832 -0.01125 0.00007 -0.00642 -0.00619 2.55213 R3 2.06656 0.00012 -0.00072 0.00330 0.00258 2.06913 R4 2.86408 0.00728 -0.00876 0.01092 0.00232 2.86640 R5 2.11775 -0.00032 0.00078 0.00177 0.00256 2.12030 R6 2.90336 0.00094 0.00101 0.00518 0.00623 2.90959 R7 2.83655 0.00084 0.00225 0.00739 0.00960 2.84616 R8 2.93843 0.00077 -0.01316 -0.01974 -0.03327 2.90516 R9 2.11012 0.00038 -0.00011 0.00223 0.00212 2.11224 R10 2.89661 0.00213 -0.00067 0.00426 0.00368 2.90029 R11 2.06953 -0.00214 0.00068 0.00052 0.00121 2.07074 R12 2.12358 0.00093 0.00007 0.00218 0.00225 2.12583 R13 2.89540 0.00352 0.00431 0.02524 0.03013 2.92552 R14 2.91184 0.00678 -0.01928 -0.02101 -0.04180 2.87004 R15 2.14540 -0.00319 -0.00171 -0.01003 -0.01174 2.13366 R16 2.74922 0.00123 -0.00391 0.02192 0.02025 2.76947 R17 2.11687 -0.00049 0.00033 -0.00035 -0.00002 2.11685 R18 2.11339 0.00050 -0.00122 -0.00043 -0.00165 2.11174 R19 2.89735 -0.00343 0.00389 0.00054 0.00458 2.90193 R20 2.12002 -0.00101 0.00077 -0.00101 -0.00024 2.11978 R21 2.11060 0.00031 -0.00129 -0.00093 -0.00222 2.10838 R22 2.33551 0.01622 -0.00498 -0.00771 -0.01269 2.32282 R23 2.42464 0.01097 0.00316 0.03803 0.04118 2.46582 R24 4.20956 -0.01528 -0.16171 -0.40417 -0.56712 3.64244 R25 2.18787 0.01506 -0.00019 0.03142 0.03123 2.21910 A1 1.99130 0.00179 0.00004 0.00466 0.00481 1.99611 A2 2.07746 0.00076 -0.00148 0.00589 0.00358 2.08104 A3 2.21354 -0.00254 0.00177 -0.01019 -0.00923 2.20431 A4 1.92031 -0.00171 0.00830 -0.00448 0.00412 1.92443 A5 1.95054 0.00075 -0.00171 -0.00312 -0.00480 1.94574 A6 1.85822 -0.00017 -0.00768 -0.00454 -0.01240 1.84581 A7 1.89108 0.00089 -0.00528 0.01070 0.00520 1.89628 A8 1.86584 0.00101 -0.00158 -0.00123 -0.00273 1.86311 A9 1.97587 -0.00084 0.00815 0.00225 0.01052 1.98639 A10 1.88019 0.00077 0.00515 0.00866 0.01385 1.89404 A11 1.96973 0.00062 -0.00087 -0.00239 -0.00326 1.96647 A12 1.88330 -0.00159 -0.00593 -0.00988 -0.01573 1.86757 A13 1.90354 -0.00051 -0.00950 0.00518 -0.00428 1.89926 A14 1.85555 0.00168 0.00136 0.00058 0.00186 1.85741 A15 1.96623 -0.00083 0.00977 -0.00153 0.00831 1.97455 A16 1.98931 0.00142 -0.00014 0.00281 0.00237 1.99168 A17 2.22123 -0.00352 0.00483 -0.00741 -0.00362 2.21760 A18 2.06593 0.00220 -0.00619 0.00764 0.00056 2.06649 A19 1.91254 0.00076 0.00198 0.00553 0.00663 1.91917 A20 1.92056 -0.00121 0.00083 -0.00022 -0.00024 1.92032 A21 2.00743 0.00001 0.00614 0.01292 0.01975 2.02718 A22 1.89580 -0.00086 -0.00197 -0.00861 -0.00886 1.88694 A23 1.85115 0.00131 0.00812 0.01962 0.02653 1.87768 A24 1.87247 0.00000 -0.01514 -0.03030 -0.04625 1.82622 A25 1.91505 -0.00189 0.00048 -0.00117 -0.00024 1.91481 A26 1.87779 0.00242 -0.00941 0.01208 0.00183 1.87962 A27 1.93439 0.00321 0.01550 0.03130 0.04536 1.97975 A28 1.92778 0.00073 0.00163 0.00165 0.00312 1.93090 A29 1.91489 -0.00088 -0.02436 -0.03412 -0.05701 1.85788 A30 1.89363 -0.00351 0.01689 -0.00866 0.00774 1.90138 A31 1.91340 -0.00028 -0.00023 0.00108 0.00098 1.91437 A32 1.89181 0.00038 0.00093 0.00098 0.00183 1.89363 A33 1.92185 0.00070 -0.00006 0.00470 0.00458 1.92643 A34 1.87796 0.00023 0.00031 0.00096 0.00124 1.87920 A35 1.92555 0.00068 -0.00184 -0.00244 -0.00430 1.92125 A36 1.93245 -0.00173 0.00095 -0.00529 -0.00430 1.92815 A37 1.91371 -0.00069 -0.00118 0.00031 -0.00099 1.91272 A38 1.89816 0.00112 -0.00078 0.00798 0.00711 1.90527 A39 1.92193 -0.00017 0.00120 -0.00498 -0.00365 1.91828 A40 1.91625 0.00075 -0.00161 0.00153 0.00013 1.91638 A41 1.93682 -0.00095 0.00196 -0.00579 -0.00400 1.93282 A42 1.87627 0.00000 0.00039 0.00127 0.00166 1.87793 A43 2.10189 0.00703 0.00595 0.02872 0.03468 2.13657 A44 1.98608 -0.00703 0.00298 -0.00217 -0.00153 1.98456 A45 2.18560 0.00015 -0.01072 -0.01843 -0.02842 2.15719 A46 1.60787 0.00356 0.03083 0.07735 0.10805 1.71592 A47 3.03208 -0.00691 0.02727 -0.01238 0.01473 3.04681 A48 1.63529 0.00287 -0.05629 -0.06563 -0.12160 1.51369 A49 1.49840 0.00521 0.01427 0.08126 0.09453 1.59293 D1 -0.99010 -0.00078 0.00875 0.00500 0.01382 -0.97628 D2 -3.09174 -0.00124 0.01088 -0.00341 0.00763 -3.08411 D3 1.02572 -0.00055 0.00706 -0.00117 0.00592 1.03164 D4 2.19346 -0.00097 0.03429 -0.00341 0.03094 2.22440 D5 0.09181 -0.00142 0.03643 -0.01182 0.02476 0.11656 D6 -2.07392 -0.00073 0.03261 -0.00957 0.02304 -2.05087 D7 -0.00383 0.00082 -0.00091 0.00134 0.00041 -0.00342 D8 -3.01791 -0.00033 0.03420 -0.02797 0.00666 -3.01125 D9 3.09193 0.00112 -0.02866 0.01103 -0.01773 3.07419 D10 0.07784 -0.00003 0.00645 -0.01829 -0.01148 0.06636 D11 2.99220 -0.00151 -0.01148 -0.00384 -0.01493 2.97727 D12 0.90874 -0.00017 -0.01079 0.00345 -0.00799 0.90075 D13 -1.20802 0.00074 0.00402 0.03421 0.03900 -1.16902 D14 -1.15382 -0.00108 -0.01170 -0.00362 -0.01491 -1.16873 D15 3.04591 0.00026 -0.01100 0.00367 -0.00797 3.03794 D16 0.92915 0.00117 0.00380 0.03444 0.03902 0.96817 D17 0.98120 -0.00100 -0.00586 0.00445 -0.00090 0.98030 D18 -1.10225 0.00034 -0.00516 0.01174 0.00603 -1.09622 D19 3.06418 0.00126 0.00965 0.04251 0.05302 3.11720 D20 -1.00606 0.00192 -0.00797 0.00568 -0.00224 -1.00831 D21 -3.10157 0.00074 -0.00480 -0.00123 -0.00615 -3.10772 D22 1.12984 0.00017 -0.00551 -0.00462 -0.01026 1.11959 D23 1.04617 0.00036 -0.00299 -0.00236 -0.00492 1.04125 D24 -1.04933 -0.00083 0.00018 -0.00927 -0.00883 -1.05816 D25 -3.10111 -0.00139 -0.00053 -0.01266 -0.01293 -3.11404 D26 3.12716 0.00162 -0.00573 0.01138 0.00596 3.13312 D27 1.03165 0.00044 -0.00256 0.00447 0.00205 1.03370 D28 -1.02012 -0.00013 -0.00327 0.00108 -0.00205 -1.02217 D29 0.99422 0.00178 -0.00314 -0.00067 -0.00412 0.99010 D30 -2.26264 0.00237 -0.03503 0.02468 -0.01013 -2.27277 D31 3.09660 0.00205 -0.01203 0.01020 -0.00211 3.09449 D32 -0.16026 0.00264 -0.04392 0.03554 -0.00812 -0.16839 D33 -1.00256 0.00022 -0.00443 -0.00076 -0.00522 -1.00778 D34 2.02376 0.00081 -0.03633 0.02458 -0.01123 2.01253 D35 -0.99056 0.00110 -0.00082 0.01425 0.01312 -0.97744 D36 -3.08854 -0.00015 0.00270 0.00569 0.00838 -3.08015 D37 1.12692 0.00083 -0.02065 -0.00888 -0.02940 1.09752 D38 -3.13410 0.00017 0.00272 0.00868 0.01113 -3.12297 D39 1.05111 -0.00107 0.00625 0.00012 0.00639 1.05750 D40 -1.01662 -0.00010 -0.01710 -0.01445 -0.03139 -1.04801 D41 1.02460 0.00047 -0.00455 0.00727 0.00249 1.02709 D42 -1.07338 -0.00078 -0.00102 -0.00129 -0.00225 -1.07562 D43 -3.14110 0.00019 -0.02438 -0.01586 -0.04004 3.10205 D44 3.05465 0.00021 -0.00050 0.00358 0.00310 3.05775 D45 -1.18325 0.00055 0.00027 0.00589 0.00619 -1.17706 D46 0.93306 -0.00090 0.00197 0.00289 0.00487 0.93792 D47 1.04159 -0.00076 -0.00433 -0.00200 -0.00626 1.03533 D48 3.08688 -0.00042 -0.00356 0.00032 -0.00317 3.08371 D49 -1.08000 -0.00187 -0.00185 -0.00269 -0.00450 -1.08449 D50 -1.04243 -0.00075 0.00086 -0.00785 -0.00699 -1.04943 D51 1.00285 -0.00041 0.00163 -0.00554 -0.00391 0.99895 D52 3.11916 -0.00186 0.00333 -0.00854 -0.00523 3.11393 D53 0.05639 -0.00111 0.00769 -0.01313 -0.00498 0.05141 D54 2.12368 0.00114 -0.00262 0.00200 -0.00096 2.12272 D55 -2.07278 -0.00330 0.00401 -0.02924 -0.02442 -2.09720 D56 -2.03725 -0.00077 0.00598 -0.01446 -0.00749 -2.04474 D57 0.03004 0.00148 -0.00433 0.00068 -0.00347 0.02657 D58 2.11677 -0.00297 0.00230 -0.03056 -0.02693 2.08984 D59 2.25199 -0.00187 0.00544 -0.01762 -0.01109 2.24090 D60 -1.96390 0.00038 -0.00486 -0.00248 -0.00707 -1.97097 D61 0.12282 -0.00406 0.00176 -0.03372 -0.03053 0.09229 D62 -0.11018 -0.00556 -0.01510 -0.17653 -0.19072 -0.30090 D63 2.89047 -0.00452 -0.03367 -0.11911 -0.15227 2.73819 D64 2.00656 -0.00365 -0.00368 -0.14738 -0.14889 1.85767 D65 -1.27598 -0.00261 -0.02225 -0.08996 -0.11044 -1.38642 D66 -2.25291 -0.00401 -0.00891 -0.16202 -0.16855 -2.42146 D67 0.74774 -0.00296 -0.02748 -0.10460 -0.13010 0.61763 D68 -2.61614 0.00138 -0.00470 0.02410 0.02098 -2.59516 D69 0.90883 0.00088 -0.00117 0.01980 0.01981 0.92865 D70 -0.49856 0.00051 -0.00934 0.02037 0.01080 -0.48776 D71 3.02641 0.00001 -0.00580 0.01607 0.00963 3.03604 D72 1.60894 -0.00129 -0.01058 -0.00350 -0.01410 1.59484 D73 -1.14927 -0.00178 -0.00704 -0.00780 -0.01527 -1.16453 D74 0.04991 -0.00075 0.00358 -0.00629 -0.00255 0.04736 D75 2.13434 0.00065 0.00088 0.00463 0.00565 2.13999 D76 -2.07711 0.00054 0.00157 0.00358 0.00530 -2.07180 D77 -2.06443 -0.00130 0.00511 -0.00912 -0.00395 -2.06838 D78 0.02000 0.00010 0.00241 0.00179 0.00425 0.02425 D79 2.09174 -0.00001 0.00310 0.00075 0.00390 2.09564 D80 2.14176 -0.00093 0.00529 -0.00541 -0.00007 2.14168 D81 -2.05700 0.00048 0.00260 0.00551 0.00813 -2.04887 D82 0.01474 0.00037 0.00328 0.00446 0.00778 0.02252 D83 -0.87907 0.00156 0.00127 0.05003 0.05800 -0.82107 D84 2.11369 0.00327 -0.01759 0.11519 0.10295 2.21664 D85 0.86383 0.00080 -0.00049 -0.05740 -0.05606 0.80776 D86 -2.31875 -0.00174 0.00975 -0.06141 -0.05045 -2.36919 Item Value Threshold Converged? Maximum Force 0.016223 0.000450 NO RMS Force 0.003194 0.000300 NO Maximum Displacement 0.343174 0.001800 NO RMS Displacement 0.051722 0.001200 NO Predicted change in Energy=-1.155696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315487 0.063525 -0.129188 2 6 0 0.183190 -0.074378 -0.079267 3 6 0 -0.662711 2.370454 -0.049292 4 6 0 -1.758439 1.339278 -0.116058 5 1 0 -1.936254 -0.838329 -0.115050 6 1 0 -2.797547 1.676692 -0.031456 7 6 0 0.819996 0.697579 -1.219156 8 1 0 1.935773 0.735686 -1.081027 9 6 0 0.287394 2.151079 -1.237825 10 1 0 1.137382 2.887570 -1.138178 11 1 0 -1.053139 3.417078 -0.088175 12 1 0 0.499670 -1.148352 -0.152349 13 6 0 0.152534 2.077695 1.217667 14 1 0 1.034817 2.766210 1.266152 15 1 0 -0.489473 2.285794 2.108337 16 6 0 0.623403 0.616046 1.224636 17 1 0 1.741785 0.577483 1.302295 18 1 0 0.205245 0.070377 2.103380 19 6 0 0.548543 0.171451 -2.617777 20 6 0 -0.355952 2.340592 -2.540896 21 8 0 0.130068 -0.965703 -2.824311 22 8 0 0.684244 1.071763 -3.552479 23 8 0 -0.904629 2.592066 -3.548213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505836 0.000000 3 C 2.398838 2.587209 0.000000 4 C 1.350528 2.402020 1.506121 0.000000 5 H 1.094939 2.253208 3.452901 2.184855 0.000000 6 H 2.192798 3.457359 2.244805 1.095788 2.659727 7 C 2.479988 1.516835 2.522996 2.876965 3.342900 8 H 3.453765 2.175149 3.238682 3.865577 4.289898 9 C 2.855904 2.511131 1.537347 2.470388 3.891246 10 H 3.874256 3.287083 2.166429 3.439144 4.937241 11 H 3.364049 3.703897 1.117751 2.194419 4.346159 12 H 2.182653 1.122016 3.707256 3.359862 2.455856 13 C 2.833017 2.512846 1.534769 2.444565 3.826534 14 H 3.843880 3.256433 2.183716 3.427669 4.871107 15 H 3.259954 3.287628 2.166228 2.730220 4.098386 16 C 2.428460 1.539687 2.520898 2.827312 3.234472 17 H 3.414705 2.182396 3.289853 3.852742 4.188241 18 H 2.701303 2.187553 3.267675 3.223674 3.214529 19 C 3.111163 2.576422 3.591638 3.597858 3.668449 20 C 3.452836 3.490325 2.510594 2.974800 4.299723 21 O 3.226860 2.886616 4.411255 4.026665 3.409693 22 O 4.090769 3.691599 3.971550 4.224601 4.725609 23 O 4.272243 4.508532 3.514269 3.752087 4.961700 6 7 8 9 10 6 H 0.000000 7 C 3.931401 0.000000 8 H 4.938766 1.124940 0.000000 9 C 3.346227 1.548120 2.178319 0.000000 10 H 4.263182 2.214351 2.295931 1.129083 0.000000 11 H 2.464776 3.490476 4.136328 2.172896 2.486215 12 H 4.343631 2.155956 2.544491 3.479880 4.203237 13 C 3.228636 2.878946 3.203891 2.460287 2.678773 14 H 4.190209 3.240700 3.231717 2.684573 2.409575 15 H 3.205764 3.912716 4.296126 3.437801 3.680849 16 C 3.795476 2.453043 2.655694 2.921121 3.317663 17 H 4.857231 2.687347 2.396432 3.323202 3.414340 18 H 4.019271 3.436648 3.684809 3.936969 4.394674 19 C 4.489001 1.518762 2.145779 2.427220 3.148531 20 C 3.563626 2.414402 3.155779 1.465538 2.120577 21 O 4.832517 2.412267 3.032217 3.500860 4.324979 22 O 4.988628 2.367032 2.790582 2.584577 3.054724 23 O 4.097393 3.462357 4.195358 2.636907 3.172601 11 12 13 14 15 11 H 0.000000 12 H 4.822705 0.000000 13 C 2.225492 3.522049 0.000000 14 H 2.572429 4.197895 1.120191 0.000000 15 H 2.534204 4.228767 1.117485 1.806526 0.000000 16 C 3.518529 2.241540 1.535638 2.189563 2.192597 17 H 4.219989 2.576305 2.187125 2.300355 2.923447 18 H 4.193668 2.580756 2.194674 2.942220 2.321795 19 C 4.415695 2.796892 4.301304 4.696184 5.280538 20 C 2.767802 4.313928 3.801903 4.075414 4.651472 21 O 5.300489 2.703580 5.059680 5.610493 5.940294 22 O 4.529945 4.064955 4.903968 5.119888 5.907311 23 O 3.560135 5.243536 4.908745 5.193254 5.680028 16 17 18 19 20 16 C 0.000000 17 H 1.121738 0.000000 18 H 1.115707 1.805505 0.000000 19 C 3.868774 4.117725 4.734702 0.000000 20 C 4.255870 4.720082 5.199819 2.351424 0.000000 21 O 4.374847 4.691262 5.035996 1.229186 3.353823 22 O 4.799189 4.993150 5.763763 1.304854 1.927495 23 O 5.386987 5.881282 6.287388 2.972675 1.174297 21 22 23 21 O 0.000000 22 O 2.233520 0.000000 23 O 3.775229 2.199058 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 1.068151 -0.665771 1.430375 2 6 0 1.029782 -1.257203 0.046077 3 6 0 1.163895 1.326027 0.096960 4 6 0 1.135715 0.682772 1.458514 5 1 0 1.096750 -1.334422 2.296966 6 1 0 1.286868 1.318177 2.338380 7 6 0 -0.126353 -0.672793 -0.742976 8 1 0 -0.050910 -0.983166 -1.821617 9 6 0 -0.081356 0.873502 -0.682788 10 1 0 -0.013189 1.310281 -1.721732 11 1 0 1.171296 2.442584 0.148067 12 1 0 0.914192 -2.372766 0.078916 13 6 0 2.375495 0.748452 -0.647318 14 1 0 2.389661 1.131726 -1.699805 15 1 0 3.305703 1.107740 -0.142940 16 6 0 2.322136 -0.786257 -0.645780 17 1 0 2.335312 -1.167987 -1.700486 18 1 0 3.210412 -1.212003 -0.121845 19 6 0 -1.519045 -1.035330 -0.257575 20 6 0 -1.341126 1.301713 -0.068445 21 8 0 -1.727591 -1.981008 0.499459 22 8 0 -2.438996 -0.183645 -0.619470 23 8 0 -2.309644 1.748298 0.422990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4127544 0.8229922 0.6709822 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 472.2422468596 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.013277 0.002994 -0.010029 Ang= -1.94 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) = -0.691801267500E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9985 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 -0.002438714 0.008505461 0.001583730 2 6 -0.006008096 -0.002447685 0.004262513 3 6 -0.005301949 -0.004988769 -0.003908583 4 6 0.003086620 -0.004129603 0.005747026 5 1 -0.000194785 0.001092389 -0.002556804 6 1 0.001369618 -0.002566278 -0.003991450 7 6 0.008071498 0.013342706 0.001739668 8 1 -0.000225286 -0.002255612 0.000947977 9 6 -0.005878376 0.007329566 0.007548960 10 1 -0.000167813 -0.000274276 -0.005335250 11 1 -0.000779962 -0.000280308 0.004602547 12 1 -0.000083113 0.001578739 0.003343439 13 6 0.002584537 -0.002915158 0.000967753 14 1 -0.000453779 -0.000301338 -0.000024809 15 1 -0.000350707 -0.000390008 0.001015490 16 6 0.002970814 0.004181228 -0.002530843 17 1 -0.001375367 -0.000081171 0.000397115 18 1 -0.001307437 -0.000196066 0.000591722 19 6 0.004965062 -0.019109747 0.005446920 20 6 0.035051714 -0.018480967 -0.035369606 21 8 0.000253197 -0.020839380 -0.008499308 22 8 -0.006318454 0.014743613 0.013598579 23 8 -0.027469224 0.028482665 0.010423214 ------------------------------------------------------------------- Cartesian Forces: Max 0.035369606 RMS 0.009840212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043081951 RMS 0.006113644 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 9 10 DE= -1.02D-02 DEPred=-1.16D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 4.9045D+00 2.2328D+00 Trust test= 8.87D-01 RLast= 7.44D-01 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00360 0.00449 0.00466 0.00694 Eigenvalues --- 0.00875 0.01092 0.01730 0.02115 0.02160 Eigenvalues --- 0.03014 0.03133 0.03774 0.04282 0.04463 Eigenvalues --- 0.04582 0.04655 0.05044 0.05093 0.05137 Eigenvalues --- 0.05404 0.05782 0.06471 0.07543 0.07830 Eigenvalues --- 0.07957 0.08101 0.08531 0.08704 0.09193 Eigenvalues --- 0.10162 0.11327 0.12687 0.15602 0.15951 Eigenvalues --- 0.16208 0.18417 0.21855 0.23560 0.24732 Eigenvalues --- 0.26122 0.26828 0.27153 0.27573 0.29189 Eigenvalues --- 0.29446 0.29832 0.30072 0.31315 0.31459 Eigenvalues --- 0.31462 0.31543 0.31571 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31655 0.33063 0.42514 Eigenvalues --- 0.67363 0.92700 1.10453 RFO step: Lambda=-2.32197281D-02 EMin= 2.53477887D-03 Quartic linear search produced a step of 0.00436. Iteration 1 RMS(Cart)= 0.04377769 RMS(Int)= 0.00968067 Iteration 2 RMS(Cart)= 0.00931895 RMS(Int)= 0.00106762 Iteration 3 RMS(Cart)= 0.00006734 RMS(Int)= 0.00106324 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00106324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84562 -0.00003 0.00001 -0.00283 -0.00263 2.84299 R2 2.55213 -0.00774 -0.00003 -0.04161 -0.04138 2.51074 R3 2.06913 -0.00082 0.00001 0.00417 0.00418 2.07331 R4 2.86640 0.00508 0.00001 0.02781 0.02816 2.89457 R5 2.12030 -0.00175 0.00001 -0.00103 -0.00102 2.11928 R6 2.90959 -0.00144 0.00003 -0.00062 -0.00040 2.90919 R7 2.84616 -0.00153 0.00004 -0.00048 -0.00042 2.84573 R8 2.90516 0.00566 -0.00014 -0.03358 -0.03439 2.87078 R9 2.11224 -0.00015 0.00001 0.00241 0.00242 2.11466 R10 2.90029 0.00177 0.00002 0.00467 0.00466 2.90495 R11 2.07074 -0.00240 0.00001 -0.00560 -0.00560 2.06514 R12 2.12583 -0.00018 0.00001 0.00173 0.00174 2.12757 R13 2.92552 0.00561 0.00013 0.02982 0.02897 2.95449 R14 2.87004 0.01169 -0.00018 -0.02149 -0.02139 2.84865 R15 2.13366 -0.00078 -0.00005 -0.02291 -0.02296 2.11069 R16 2.76947 0.00379 0.00009 0.01401 0.01372 2.78318 R17 2.11685 -0.00054 0.00000 -0.00206 -0.00206 2.11479 R18 2.11174 0.00094 -0.00001 0.00111 0.00110 2.11285 R19 2.90193 -0.00507 0.00002 -0.01625 -0.01601 2.88593 R20 2.11978 -0.00134 0.00000 -0.00465 -0.00465 2.11512 R21 2.10838 0.00105 -0.00001 0.00088 0.00087 2.10925 R22 2.32282 0.02062 -0.00006 -0.00476 -0.00481 2.31801 R23 2.46582 0.01545 0.00018 0.05338 0.05578 2.52160 R24 3.64244 -0.00142 -0.00247 -0.30899 -0.31262 3.32982 R25 2.21910 0.00999 0.00014 0.05440 0.05454 2.27364 A1 1.99611 0.00124 0.00002 0.01063 0.01075 2.00686 A2 2.08104 0.00029 0.00002 0.01718 0.01693 2.09797 A3 2.20431 -0.00156 -0.00004 -0.02604 -0.02637 2.17794 A4 1.92443 -0.00223 0.00002 -0.01767 -0.01746 1.90697 A5 1.94574 0.00145 -0.00002 -0.00276 -0.00266 1.94308 A6 1.84581 0.00016 -0.00005 0.00380 0.00348 1.84929 A7 1.89628 0.00013 0.00002 0.02071 0.02060 1.91688 A8 1.86311 0.00231 -0.00001 0.00263 0.00271 1.86582 A9 1.98639 -0.00189 0.00005 -0.00792 -0.00787 1.97852 A10 1.89404 -0.00016 0.00006 0.00846 0.00825 1.90230 A11 1.96647 0.00086 -0.00001 -0.00377 -0.00402 1.96244 A12 1.86757 -0.00087 -0.00007 -0.00629 -0.00626 1.86131 A13 1.89926 -0.00026 -0.00002 0.01467 0.01501 1.91427 A14 1.85741 0.00261 0.00001 0.00460 0.00431 1.86172 A15 1.97455 -0.00202 0.00004 -0.01655 -0.01652 1.95803 A16 1.99168 0.00093 0.00001 0.00359 0.00349 1.99517 A17 2.21760 -0.00294 -0.00002 -0.02866 -0.02897 2.18863 A18 2.06649 0.00203 0.00000 0.02925 0.02905 2.09554 A19 1.91917 0.00177 0.00003 0.00968 0.00955 1.92872 A20 1.92032 -0.00040 0.00000 -0.00662 -0.00754 1.91278 A21 2.02718 -0.00349 0.00009 -0.00037 0.00117 2.02835 A22 1.88694 -0.00210 -0.00004 -0.01583 -0.01509 1.87185 A23 1.87768 0.00014 0.00012 0.02335 0.02229 1.89997 A24 1.82622 0.00412 -0.00020 -0.01225 -0.01295 1.81326 A25 1.91481 -0.00399 0.00000 -0.00516 -0.00400 1.91081 A26 1.87962 0.00447 0.00001 0.03888 0.03918 1.91880 A27 1.97975 -0.00184 0.00020 0.02357 0.02317 2.00292 A28 1.93090 -0.00104 0.00001 0.00131 -0.00039 1.93051 A29 1.85788 0.00727 -0.00025 -0.01620 -0.01703 1.84085 A30 1.90138 -0.00504 0.00003 -0.04368 -0.04326 1.85812 A31 1.91437 -0.00033 0.00000 0.00147 0.00157 1.91594 A32 1.89363 0.00033 0.00001 0.00205 0.00203 1.89566 A33 1.92643 0.00053 0.00002 0.00706 0.00700 1.93342 A34 1.87920 0.00013 0.00001 0.00222 0.00219 1.88139 A35 1.92125 0.00065 -0.00002 0.00016 -0.00004 1.92121 A36 1.92815 -0.00133 -0.00002 -0.01304 -0.01285 1.91529 A37 1.91272 0.00030 0.00000 -0.00355 -0.00353 1.90920 A38 1.90527 0.00036 0.00003 0.01526 0.01516 1.92042 A39 1.91828 -0.00041 -0.00002 -0.00796 -0.00806 1.91022 A40 1.91638 0.00068 0.00000 0.00718 0.00710 1.92348 A41 1.93282 -0.00108 -0.00002 -0.01322 -0.01335 1.91947 A42 1.87793 0.00018 0.00001 0.00286 0.00296 1.88089 A43 2.13657 0.01467 0.00015 0.05967 0.05838 2.19495 A44 1.98456 -0.01888 -0.00001 -0.02929 -0.02900 1.95555 A45 2.15719 0.00405 -0.00012 -0.02331 -0.02488 2.13231 A46 1.71592 -0.00826 0.00047 0.05350 0.05453 1.77044 A47 3.04681 -0.03737 0.00006 -0.18357 -0.18315 2.86365 A48 1.51369 0.04308 -0.00053 0.11939 0.12214 1.63583 A49 1.59293 0.01611 0.00041 0.08381 0.08336 1.67629 D1 -0.97628 -0.00280 0.00006 -0.00345 -0.00340 -0.97968 D2 -3.08411 -0.00242 0.00003 -0.01579 -0.01580 -3.09992 D3 1.03164 -0.00108 0.00003 -0.00687 -0.00680 1.02484 D4 2.22440 -0.00221 0.00013 -0.03286 -0.03302 2.19138 D5 0.11656 -0.00183 0.00011 -0.04521 -0.04542 0.07115 D6 -2.05087 -0.00049 0.00010 -0.03629 -0.03641 -2.08728 D7 -0.00342 0.00078 0.00000 0.00414 0.00396 0.00054 D8 -3.01125 0.00041 0.00003 -0.03589 -0.03516 -3.04641 D9 3.07419 0.00023 -0.00008 0.03783 0.03692 3.11112 D10 0.06636 -0.00015 -0.00005 -0.00219 -0.00219 0.06417 D11 2.97727 -0.00078 -0.00007 -0.00634 -0.00640 2.97087 D12 0.90075 0.00096 -0.00003 0.01123 0.01095 0.91169 D13 -1.16902 -0.00174 0.00017 0.03250 0.03264 -1.13638 D14 -1.16873 -0.00031 -0.00006 -0.00748 -0.00757 -1.17629 D15 3.03794 0.00143 -0.00003 0.01009 0.00978 3.04771 D16 0.96817 -0.00127 0.00017 0.03136 0.03147 0.99965 D17 0.98030 -0.00112 0.00000 -0.00343 -0.00328 0.97702 D18 -1.09622 0.00062 0.00003 0.01414 0.01406 -1.08216 D19 3.11720 -0.00208 0.00023 0.03541 0.03576 -3.13023 D20 -1.00831 0.00201 -0.00001 0.01743 0.01730 -0.99101 D21 -3.10772 0.00077 -0.00003 0.00141 0.00131 -3.10641 D22 1.11959 0.00059 -0.00004 -0.00646 -0.00651 1.11308 D23 1.04125 0.00063 -0.00002 0.00025 0.00024 1.04150 D24 -1.05816 -0.00060 -0.00004 -0.01576 -0.01574 -1.07391 D25 -3.11404 -0.00079 -0.00006 -0.02364 -0.02357 -3.13761 D26 3.13312 0.00123 0.00003 0.02311 0.02304 -3.12703 D27 1.03370 0.00000 0.00001 0.00710 0.00705 1.04076 D28 -1.02217 -0.00019 -0.00001 -0.00077 -0.00077 -1.02295 D29 0.99010 0.00328 -0.00002 0.01023 0.00977 0.99987 D30 -2.27277 0.00321 -0.00004 0.04192 0.04193 -2.23085 D31 3.09449 0.00339 -0.00001 0.03205 0.03181 3.12630 D32 -0.16839 0.00332 -0.00004 0.06373 0.06396 -0.10442 D33 -1.00778 0.00076 -0.00002 0.00395 0.00393 -1.00385 D34 2.01253 0.00069 -0.00005 0.03563 0.03609 2.04862 D35 -0.97744 -0.00097 0.00006 0.01359 0.01368 -0.96376 D36 -3.08015 -0.00009 0.00004 -0.00846 -0.00773 -3.08788 D37 1.09752 0.00429 -0.00013 0.00475 0.00423 1.10174 D38 -3.12297 -0.00177 0.00005 0.00384 0.00385 -3.11912 D39 1.05750 -0.00089 0.00003 -0.01820 -0.01756 1.03994 D40 -1.04801 0.00350 -0.00014 -0.00500 -0.00561 -1.05362 D41 1.02709 -0.00073 0.00001 0.01269 0.01261 1.03969 D42 -1.07562 0.00014 -0.00001 -0.00936 -0.00880 -1.08443 D43 3.10205 0.00453 -0.00017 0.00385 0.00315 3.10520 D44 3.05775 0.00027 0.00001 0.00546 0.00532 3.06307 D45 -1.17706 0.00043 0.00003 0.01014 0.01002 -1.16704 D46 0.93792 -0.00067 0.00002 -0.00028 -0.00023 0.93770 D47 1.03533 -0.00039 -0.00003 -0.00349 -0.00324 1.03209 D48 3.08371 -0.00023 -0.00001 0.00119 0.00146 3.08516 D49 -1.08449 -0.00133 -0.00002 -0.00922 -0.00879 -1.09328 D50 -1.04943 -0.00061 -0.00003 -0.01499 -0.01490 -1.06433 D51 0.99895 -0.00045 -0.00002 -0.01032 -0.01020 0.98874 D52 3.11393 -0.00155 -0.00002 -0.02073 -0.02045 3.09348 D53 0.05141 -0.00070 -0.00002 -0.02167 -0.02148 0.02993 D54 2.12272 0.00168 0.00000 0.02383 0.02427 2.14699 D55 -2.09720 -0.00064 -0.00011 -0.03720 -0.03668 -2.13388 D56 -2.04474 -0.00133 -0.00003 -0.01988 -0.01962 -2.06435 D57 0.02657 0.00105 -0.00002 0.02562 0.02614 0.05271 D58 2.08984 -0.00127 -0.00012 -0.03541 -0.03482 2.05502 D59 2.24090 -0.00255 -0.00005 -0.03372 -0.03236 2.20855 D60 -1.97097 -0.00017 -0.00003 0.01178 0.01340 -1.95758 D61 0.09229 -0.00249 -0.00013 -0.04924 -0.04756 0.04473 D62 -0.30090 -0.00425 -0.00083 -0.16364 -0.16487 -0.46577 D63 2.73819 -0.00579 -0.00066 -0.09149 -0.09151 2.64668 D64 1.85767 -0.00428 -0.00065 -0.13242 -0.13286 1.72482 D65 -1.38642 -0.00582 -0.00048 -0.06027 -0.05951 -1.44592 D66 -2.42146 -0.00466 -0.00073 -0.14600 -0.14664 -2.56810 D67 0.61763 -0.00620 -0.00057 -0.07386 -0.07328 0.54435 D68 -2.59516 0.00270 0.00009 0.04633 0.04887 -2.54629 D69 0.92865 -0.00017 0.00009 -0.01916 -0.01848 0.91017 D70 -0.48776 0.00157 0.00005 0.04306 0.04599 -0.44178 D71 3.03604 -0.00131 0.00004 -0.02243 -0.02136 3.01468 D72 1.59484 0.00174 -0.00006 0.01233 0.01516 1.61000 D73 -1.16453 -0.00114 -0.00007 -0.05316 -0.05219 -1.21672 D74 0.04736 -0.00058 -0.00001 -0.01061 -0.01047 0.03689 D75 2.13999 0.00046 0.00002 0.01038 0.01045 2.15044 D76 -2.07180 0.00044 0.00002 0.01026 0.01026 -2.06155 D77 -2.06838 -0.00094 -0.00002 -0.01717 -0.01701 -2.08539 D78 0.02425 0.00010 0.00002 0.00383 0.00391 0.02816 D79 2.09564 0.00008 0.00002 0.00371 0.00372 2.09936 D80 2.14168 -0.00069 0.00000 -0.01190 -0.01176 2.12992 D81 -2.04887 0.00036 0.00004 0.00909 0.00916 -2.03971 D82 0.02252 0.00033 0.00003 0.00897 0.00897 0.03149 D83 -0.82107 0.00240 0.00025 0.05246 0.05560 -0.76547 D84 2.21664 0.00153 0.00045 0.13116 0.13155 2.34818 D85 0.80776 0.00260 -0.00024 -0.05790 -0.06142 0.74634 D86 -2.36919 -0.01097 -0.00022 -0.12021 -0.11131 -2.48051 Item Value Threshold Converged? Maximum Force 0.043082 0.000450 NO RMS Force 0.006114 0.000300 NO Maximum Displacement 0.301791 0.001800 NO RMS Displacement 0.043496 0.001200 NO Predicted change in Energy=-1.561138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306745 0.066071 -0.113774 2 6 0 0.188501 -0.086938 -0.049075 3 6 0 -0.650794 2.357017 -0.070090 4 6 0 -1.742488 1.321169 -0.124395 5 1 0 -1.952585 -0.820826 -0.120235 6 1 0 -2.790638 1.627750 -0.083646 7 6 0 0.825072 0.671470 -1.217757 8 1 0 1.942830 0.722314 -1.092886 9 6 0 0.293741 2.141692 -1.240262 10 1 0 1.141310 2.866952 -1.184070 11 1 0 -1.051380 3.401557 -0.096410 12 1 0 0.490109 -1.166441 -0.086726 13 6 0 0.158243 2.077567 1.206801 14 1 0 1.036527 2.769254 1.257525 15 1 0 -0.491171 2.284308 2.093142 16 6 0 0.631433 0.625971 1.241492 17 1 0 1.745676 0.584785 1.339181 18 1 0 0.192555 0.102816 2.124400 19 6 0 0.512050 0.152335 -2.597938 20 6 0 -0.318923 2.317782 -2.567955 21 8 0 0.217098 -1.004718 -2.878790 22 8 0 0.554649 1.118002 -3.517838 23 8 0 -0.914653 2.751767 -3.518928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504447 0.000000 3 C 2.383404 2.584140 0.000000 4 C 1.328629 2.391058 1.505898 0.000000 5 H 1.097150 2.264488 3.434511 2.152278 0.000000 6 H 2.154457 3.437531 2.260741 1.092827 2.588280 7 C 2.475870 1.531739 2.517218 2.865295 3.338695 8 H 3.456741 2.195929 3.231912 3.857224 4.301348 9 C 2.852846 2.529188 1.519149 2.462650 3.882905 10 H 3.870845 3.304774 2.170857 3.439281 4.929873 11 H 3.345292 3.702587 1.119029 2.192357 4.317553 12 H 2.179106 1.121477 3.703606 3.342770 2.467251 13 C 2.817131 2.502643 1.537233 2.440697 3.823258 14 H 3.831264 3.253335 2.186219 3.424847 4.870492 15 H 3.233607 3.267086 2.170331 2.722297 4.083702 16 C 2.430385 1.539477 2.522077 2.825677 3.259551 17 H 3.420149 2.191634 3.296956 3.853778 4.216963 18 H 2.694193 2.181746 3.257061 3.207156 3.239309 19 C 3.080020 2.580434 3.550049 3.545071 3.627738 20 C 3.474046 3.519221 2.520120 2.998460 4.302447 21 O 3.333767 2.974967 4.465792 4.103221 3.514395 22 O 4.019825 3.690293 3.856840 4.102873 4.646395 23 O 4.354512 4.616826 3.481370 3.775550 5.039032 6 7 8 9 10 6 H 0.000000 7 C 3.908201 0.000000 8 H 4.923830 1.125861 0.000000 9 C 3.333960 1.563448 2.180791 0.000000 10 H 4.266940 2.218396 2.291336 1.116931 0.000000 11 H 2.484265 3.497409 4.139638 2.169103 2.505334 12 H 4.309387 2.183884 2.586533 3.508981 4.230424 13 C 3.250152 2.881016 3.210923 2.451651 2.702928 14 H 4.212952 3.251528 3.245887 2.680393 2.445795 15 H 3.233731 3.910984 4.302902 3.427537 3.707370 16 C 3.803961 2.467281 2.679247 2.927550 3.341455 17 H 4.867274 2.719000 2.443918 3.344488 3.455480 18 H 4.012521 3.448690 3.714589 3.935505 4.414359 19 C 4.405254 1.507442 2.153413 2.418364 3.124762 20 C 3.571738 2.417043 3.136378 1.472797 2.085426 21 O 4.877417 2.436856 3.024937 3.548316 4.326208 22 O 4.821251 2.358578 2.822057 2.510650 2.974805 23 O 4.072334 3.556637 4.262578 2.650420 3.113168 11 12 13 14 15 11 H 0.000000 12 H 4.821088 0.000000 13 C 2.216867 3.508124 0.000000 14 H 2.567548 4.194673 1.119101 0.000000 15 H 2.521154 4.197904 1.118070 1.807565 0.000000 16 C 3.510801 2.235369 1.527168 2.181289 2.176150 17 H 4.221214 2.583883 2.183086 2.298144 2.908663 18 H 4.166661 2.566833 2.177798 2.928080 2.286343 19 C 4.388554 2.836518 4.278754 4.689130 5.249570 20 C 2.796354 4.353256 3.812371 4.083549 4.664398 21 O 5.363389 2.810038 5.118203 5.658926 6.003286 22 O 4.415894 4.122545 4.837367 5.075720 5.825555 23 O 3.486338 5.394972 4.892665 5.159643 5.647405 16 17 18 19 20 16 C 0.000000 17 H 1.119275 0.000000 18 H 1.116169 1.805838 0.000000 19 C 3.870375 4.148463 4.733392 0.000000 20 C 4.275194 4.746741 5.214008 2.319607 0.000000 21 O 4.450567 4.759659 5.124368 1.226640 3.379784 22 O 4.785312 5.029264 5.744263 1.334371 1.762065 23 O 5.437922 5.947637 6.331667 3.104957 1.203158 21 22 23 21 O 0.000000 22 O 2.242379 0.000000 23 O 3.975150 2.197279 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 1.090023 -0.650074 1.426475 2 6 0 1.090462 -1.250408 0.046997 3 6 0 1.105458 1.333048 0.104506 4 6 0 1.098100 0.678094 1.460496 5 1 0 1.111318 -1.299024 2.310867 6 1 0 1.183812 1.287707 2.363434 7 6 0 -0.104491 -0.705761 -0.741465 8 1 0 -0.027731 -0.998112 -1.825993 9 6 0 -0.104187 0.856529 -0.681305 10 1 0 -0.084455 1.289617 -1.710663 11 1 0 1.096343 2.450142 0.169654 12 1 0 1.039916 -2.369946 0.089302 13 6 0 2.346438 0.804679 -0.632976 14 1 0 2.359390 1.196532 -1.681151 15 1 0 3.259842 1.187166 -0.113865 16 6 0 2.360806 -0.722382 -0.643948 17 1 0 2.410561 -1.100994 -1.696067 18 1 0 3.261755 -1.099152 -0.103423 19 6 0 -1.469947 -1.087419 -0.229364 20 6 0 -1.404352 1.227495 -0.097277 21 8 0 -1.737854 -2.096661 0.414300 22 8 0 -2.390846 -0.168312 -0.525560 23 8 0 -2.328877 1.834130 0.376893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3854459 0.8300049 0.6624446 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 471.8460174557 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.002088 0.002287 -0.008871 Ang= -1.08 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) = -0.925520908328E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9980 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 0.003869104 -0.021561639 -0.000572922 2 6 -0.000355109 -0.000145175 -0.002098646 3 6 -0.008985775 0.001065673 0.005724949 4 6 -0.006173222 0.020675417 0.003573263 5 1 0.002468558 -0.000522680 -0.000979641 6 1 -0.000505511 0.002052753 -0.002854263 7 6 0.000611298 0.014825091 0.012445831 8 1 -0.001735706 -0.004711032 0.000386278 9 6 -0.005151607 -0.004460163 -0.002964760 10 1 0.005368219 0.003984108 -0.000195471 11 1 -0.000645275 -0.000427384 0.003143177 12 1 0.001013785 0.002690787 0.001671286 13 6 0.001334974 0.001801852 0.002431111 14 1 -0.000216477 0.000648710 -0.000250036 15 1 -0.000618439 0.001001933 0.000719853 16 6 0.001295224 -0.000061827 -0.004096809 17 1 -0.000297196 -0.000603489 -0.000540662 18 1 -0.000449286 -0.001540248 0.001055229 19 6 0.011565130 -0.017908579 -0.001163426 20 6 0.025678836 -0.018959919 -0.080347105 21 8 0.002005380 -0.011225479 -0.007400798 22 8 -0.025380421 0.020260372 0.030481767 23 8 -0.004696483 0.013120920 0.041831796 ------------------------------------------------------------------- Cartesian Forces: Max 0.080347105 RMS 0.014090259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038909186 RMS 0.006298323 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 11 DE= -2.34D-02 DEPred=-1.56D-02 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.9045D+00 1.7598D+00 Trust test= 1.50D+00 RLast= 5.87D-01 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -12.64059 0.00001 0.00290 0.00408 0.00446 Eigenvalues --- 0.00471 0.00693 0.01067 0.01527 0.02118 Eigenvalues --- 0.02316 0.02971 0.03362 0.03776 0.04298 Eigenvalues --- 0.04533 0.04632 0.04773 0.05093 0.05128 Eigenvalues --- 0.05169 0.05593 0.05840 0.06677 0.07579 Eigenvalues --- 0.07831 0.08061 0.08118 0.08464 0.08680 Eigenvalues --- 0.09215 0.10229 0.11455 0.12691 0.15756 Eigenvalues --- 0.15914 0.16274 0.17687 0.18745 0.23702 Eigenvalues --- 0.24630 0.25735 0.26995 0.27165 0.27557 Eigenvalues --- 0.27889 0.29485 0.29784 0.29951 0.31343 Eigenvalues --- 0.31459 0.31479 0.31565 0.31576 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31620 0.34359 Eigenvalues --- 0.65839 0.72637 1.06875 RFO step: Lambda=-1.26406741D+01 EMin=-1.26405915D+01 I= 1 Eig= -1.26D+01 Dot1= 1.94D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.94D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.74D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05008238 RMS(Int)= 0.01455182 Iteration 2 RMS(Cart)= 0.01489165 RMS(Int)= 0.00025168 Iteration 3 RMS(Cart)= 0.00005859 RMS(Int)= 0.00024188 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84299 0.00021 0.00000 0.00263 0.00271 2.84571 R2 2.51074 0.02125 0.00000 0.29494 0.29534 2.80608 R3 2.07331 -0.00102 0.00000 -0.00217 -0.00217 2.07114 R4 2.89457 -0.00283 0.00000 -0.08262 -0.08293 2.81163 R5 2.11928 -0.00237 0.00000 -0.00621 -0.00621 2.11308 R6 2.90919 -0.00129 0.00000 0.00121 0.00078 2.90997 R7 2.84573 -0.00178 0.00000 -0.00236 -0.00214 2.84360 R8 2.87078 0.01283 0.00000 0.07429 0.07464 2.94542 R9 2.11466 -0.00024 0.00000 -0.00094 -0.00094 2.11372 R10 2.90495 0.00194 0.00000 0.00174 0.00185 2.90680 R11 2.06514 0.00095 0.00000 0.03430 0.03430 2.09944 R12 2.12757 -0.00189 0.00000 -0.01740 -0.01740 2.11017 R13 2.95449 0.00116 0.00000 -0.04496 -0.04471 2.90977 R14 2.84865 0.01035 0.00000 -0.01837 -0.01848 2.83017 R15 2.11069 0.00665 0.00000 0.07604 0.07604 2.18674 R16 2.78318 0.00532 0.00000 0.02122 0.02142 2.80461 R17 2.11479 0.00022 0.00000 0.00787 0.00787 2.12266 R18 2.11285 0.00112 0.00000 0.00170 0.00170 2.11454 R19 2.88593 0.00353 0.00000 0.08790 0.08746 2.97339 R20 2.11512 -0.00032 0.00000 0.01057 0.01057 2.12570 R21 2.10925 0.00173 0.00000 0.00684 0.00684 2.11609 R22 2.31801 0.01180 0.00000 -0.08247 -0.08247 2.23554 R23 2.52160 0.00772 0.00000 -0.08988 -0.09008 2.43151 R24 3.32982 -0.02305 0.00000 -0.22212 -0.22224 3.10758 R25 2.27364 -0.02601 0.00000 -0.35624 -0.35624 1.91740 A1 2.00686 -0.00220 0.00000 -0.03525 -0.03521 1.97165 A2 2.09797 -0.00122 0.00000 -0.01583 -0.01585 2.08211 A3 2.17794 0.00341 0.00000 0.05117 0.05115 2.22909 A4 1.90697 0.00023 0.00000 0.02522 0.02497 1.93194 A5 1.94308 -0.00027 0.00000 -0.01798 -0.01786 1.92522 A6 1.84929 0.00121 0.00000 0.01082 0.01105 1.86034 A7 1.91688 0.00000 0.00000 -0.00145 -0.00126 1.91562 A8 1.86582 -0.00075 0.00000 -0.03167 -0.03141 1.83441 A9 1.97852 -0.00039 0.00000 0.01576 0.01547 1.99399 A10 1.90230 -0.00083 0.00000 -0.00606 -0.00588 1.89641 A11 1.96244 -0.00104 0.00000 -0.01910 -0.01907 1.94337 A12 1.86131 0.00204 0.00000 0.02925 0.02907 1.89038 A13 1.91427 0.00224 0.00000 0.02463 0.02451 1.93878 A14 1.86172 -0.00145 0.00000 -0.04126 -0.04062 1.82110 A15 1.95803 -0.00103 0.00000 0.01066 0.01052 1.96855 A16 1.99517 -0.00210 0.00000 -0.03079 -0.03060 1.96457 A17 2.18863 0.00284 0.00000 0.05974 0.05963 2.24826 A18 2.09554 -0.00071 0.00000 -0.02875 -0.02883 2.06671 A19 1.92872 -0.00009 0.00000 -0.02004 -0.01999 1.90873 A20 1.91278 0.00418 0.00000 0.04906 0.04888 1.96166 A21 2.02835 -0.00357 0.00000 -0.00230 -0.00208 2.02627 A22 1.87185 -0.00264 0.00000 -0.00520 -0.00472 1.86713 A23 1.89997 0.00114 0.00000 0.01192 0.01170 1.91167 A24 1.81326 0.00104 0.00000 -0.03376 -0.03391 1.77936 A25 1.91081 -0.00234 0.00000 0.01433 0.01461 1.92542 A26 1.91880 0.00163 0.00000 -0.03029 -0.03054 1.88825 A27 2.00292 -0.00029 0.00000 0.01737 0.01745 2.02038 A28 1.93051 -0.00124 0.00000 -0.00094 -0.00046 1.93005 A29 1.84085 0.00456 0.00000 -0.02654 -0.02694 1.81391 A30 1.85812 -0.00229 0.00000 0.02644 0.02655 1.88467 A31 1.91594 -0.00015 0.00000 0.00164 0.00131 1.91725 A32 1.89566 -0.00026 0.00000 -0.00597 -0.00598 1.88968 A33 1.93342 -0.00045 0.00000 -0.00998 -0.00955 1.92387 A34 1.88139 -0.00026 0.00000 -0.00404 -0.00395 1.87745 A35 1.92121 -0.00028 0.00000 -0.00917 -0.00932 1.91188 A36 1.91529 0.00141 0.00000 0.02783 0.02773 1.94302 A37 1.90920 0.00254 0.00000 0.02272 0.02251 1.93171 A38 1.92042 -0.00145 0.00000 -0.01843 -0.01824 1.90218 A39 1.91022 -0.00095 0.00000 -0.00542 -0.00581 1.90441 A40 1.92348 -0.00066 0.00000 -0.01346 -0.01337 1.91011 A41 1.91947 0.00010 0.00000 0.01240 0.01248 1.93195 A42 1.88089 0.00037 0.00000 0.00176 0.00170 1.88259 A43 2.19495 0.01183 0.00000 -0.02626 -0.02636 2.16858 A44 1.95555 -0.01428 0.00000 0.03992 0.03961 1.99516 A45 2.13231 0.00234 0.00000 -0.01450 -0.01456 2.11775 A46 1.77044 -0.00444 0.00000 0.03939 0.03921 1.80965 A47 2.86365 -0.03572 0.00000 0.01775 0.01776 2.88142 A48 1.63583 0.03891 0.00000 -0.05421 -0.05428 1.58156 A49 1.67629 0.01784 0.00000 0.01701 0.01691 1.69320 D1 -0.97968 -0.00121 0.00000 0.01690 0.01662 -0.96306 D2 -3.09992 -0.00119 0.00000 0.01344 0.01328 -3.08664 D3 1.02484 -0.00134 0.00000 -0.00226 -0.00214 1.02270 D4 2.19138 -0.00101 0.00000 0.01278 0.01262 2.20400 D5 0.07115 -0.00099 0.00000 0.00931 0.00928 0.08042 D6 -2.08728 -0.00114 0.00000 -0.00639 -0.00614 -2.09342 D7 0.00054 -0.00014 0.00000 -0.00915 -0.00915 -0.00861 D8 -3.04641 -0.00045 0.00000 -0.00946 -0.00937 -3.05577 D9 3.11112 -0.00045 0.00000 -0.00619 -0.00621 3.10490 D10 0.06417 -0.00076 0.00000 -0.00650 -0.00643 0.05774 D11 2.97087 0.00124 0.00000 0.02126 0.02098 2.99185 D12 0.91169 0.00196 0.00000 0.00964 0.00919 0.92088 D13 -1.13638 -0.00013 0.00000 0.01856 0.01835 -1.11803 D14 -1.17629 0.00105 0.00000 0.01436 0.01418 -1.16212 D15 3.04771 0.00177 0.00000 0.00274 0.00239 3.05010 D16 0.99965 -0.00032 0.00000 0.01166 0.01154 1.01119 D17 0.97702 0.00009 0.00000 0.01273 0.01273 0.98974 D18 -1.08216 0.00082 0.00000 0.00110 0.00094 -1.08122 D19 -3.13023 -0.00127 0.00000 0.01003 0.01009 -3.12014 D20 -0.99101 -0.00071 0.00000 -0.02780 -0.02774 -1.01875 D21 -3.10641 -0.00059 0.00000 -0.01401 -0.01379 -3.12020 D22 1.11308 0.00039 0.00000 -0.00190 -0.00180 1.11127 D23 1.04150 -0.00021 0.00000 -0.00858 -0.00888 1.03262 D24 -1.07391 -0.00009 0.00000 0.00521 0.00507 -1.06883 D25 -3.13761 0.00090 0.00000 0.01732 0.01706 -3.12054 D26 -3.12703 -0.00097 0.00000 -0.02249 -0.02271 3.13345 D27 1.04076 -0.00085 0.00000 -0.00870 -0.00875 1.03200 D28 -1.02295 0.00014 0.00000 0.00342 0.00323 -1.01971 D29 0.99987 -0.00011 0.00000 -0.03438 -0.03409 0.96578 D30 -2.23085 0.00041 0.00000 -0.02880 -0.02859 -2.25943 D31 3.12630 0.00147 0.00000 -0.02003 -0.01975 3.10655 D32 -0.10442 0.00198 0.00000 -0.01445 -0.01424 -0.11866 D33 -1.00385 0.00094 0.00000 0.00151 0.00134 -1.00250 D34 2.04862 0.00145 0.00000 0.00709 0.00685 2.05547 D35 -0.96376 -0.00250 0.00000 -0.01586 -0.01551 -0.97928 D36 -3.08788 -0.00049 0.00000 -0.00455 -0.00470 -3.09258 D37 1.10174 0.00147 0.00000 -0.02826 -0.02807 1.07368 D38 -3.11912 -0.00212 0.00000 -0.00410 -0.00369 -3.12282 D39 1.03994 -0.00011 0.00000 0.00721 0.00712 1.04707 D40 -1.05362 0.00185 0.00000 -0.01650 -0.01624 -1.06986 D41 1.03969 -0.00128 0.00000 -0.00609 -0.00525 1.03444 D42 -1.08443 0.00072 0.00000 0.00522 0.00556 -1.07886 D43 3.10520 0.00268 0.00000 -0.01849 -0.01781 3.08739 D44 3.06307 0.00050 0.00000 0.00275 0.00255 3.06562 D45 -1.16704 -0.00005 0.00000 -0.00466 -0.00492 -1.17197 D46 0.93770 0.00124 0.00000 0.01973 0.01954 0.95724 D47 1.03209 0.00117 0.00000 0.01550 0.01559 1.04768 D48 3.08516 0.00062 0.00000 0.00809 0.00811 3.09327 D49 -1.09328 0.00191 0.00000 0.03248 0.03258 -1.06071 D50 -1.06433 -0.00004 0.00000 0.00569 0.00584 -1.05849 D51 0.98874 -0.00059 0.00000 -0.00172 -0.00164 0.98711 D52 3.09348 0.00070 0.00000 0.02267 0.02283 3.11631 D53 0.02993 0.00031 0.00000 0.01036 0.01072 0.04065 D54 2.14699 0.00001 0.00000 -0.01862 -0.01815 2.12884 D55 -2.13388 -0.00080 0.00000 -0.00250 -0.00192 -2.13581 D56 -2.06435 -0.00038 0.00000 0.00986 0.00975 -2.05460 D57 0.05271 -0.00068 0.00000 -0.01912 -0.01912 0.03359 D58 2.05502 -0.00149 0.00000 -0.00301 -0.00289 2.05213 D59 2.20855 -0.00104 0.00000 0.01410 0.01369 2.22224 D60 -1.95758 -0.00133 0.00000 -0.01488 -0.01518 -1.97275 D61 0.04473 -0.00214 0.00000 0.00124 0.00105 0.04579 D62 -0.46577 -0.00130 0.00000 0.03171 0.03172 -0.43404 D63 2.64668 -0.00571 0.00000 -0.00114 -0.00112 2.64556 D64 1.72482 -0.00321 0.00000 0.01289 0.01294 1.73775 D65 -1.44592 -0.00763 0.00000 -0.01996 -0.01990 -1.46583 D66 -2.56810 -0.00523 0.00000 -0.00434 -0.00397 -2.57207 D67 0.54435 -0.00965 0.00000 -0.03719 -0.03681 0.50753 D68 -2.54629 0.00313 0.00000 -0.00019 -0.00032 -2.54661 D69 0.91017 -0.00235 0.00000 -0.02359 -0.02348 0.88669 D70 -0.44178 0.00321 0.00000 0.00950 0.00920 -0.43257 D71 3.01468 -0.00226 0.00000 -0.01390 -0.01396 3.00072 D72 1.61000 0.00290 0.00000 0.00808 0.00773 1.61773 D73 -1.21672 -0.00257 0.00000 -0.01532 -0.01544 -1.23217 D74 0.03689 0.00016 0.00000 0.00736 0.00732 0.04421 D75 2.15044 -0.00043 0.00000 -0.00941 -0.00951 2.14093 D76 -2.06155 -0.00032 0.00000 -0.00786 -0.00804 -2.06959 D77 -2.08539 0.00083 0.00000 0.01805 0.01801 -2.06738 D78 0.02816 0.00024 0.00000 0.00128 0.00118 0.02934 D79 2.09936 0.00035 0.00000 0.00283 0.00265 2.10201 D80 2.12992 0.00046 0.00000 0.01157 0.01163 2.14156 D81 -2.03971 -0.00013 0.00000 -0.00521 -0.00520 -2.04491 D82 0.03149 -0.00002 0.00000 -0.00365 -0.00373 0.02776 D83 -0.76547 0.00433 0.00000 0.02150 0.02221 -0.74326 D84 2.34818 0.00030 0.00000 -0.01027 -0.00984 2.33835 D85 0.74634 -0.00132 0.00000 -0.02930 -0.02903 0.71731 D86 -2.48051 -0.01080 0.00000 -0.01754 -0.01782 -2.49833 Item Value Threshold Converged? Maximum Force 0.038909 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.314861 0.001800 NO RMS Displacement 0.060229 0.001200 NO Predicted change in Energy=-2.294186D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309553 -0.014502 -0.127770 2 6 0 0.192904 -0.105922 -0.083615 3 6 0 -0.689456 2.392573 -0.054560 4 6 0 -1.805411 1.385143 -0.118246 5 1 0 -1.902855 -0.935974 -0.137699 6 1 0 -2.852729 1.752583 -0.069440 7 6 0 0.800021 0.675445 -1.194732 8 1 0 1.906570 0.722823 -1.052534 9 6 0 0.289656 2.127547 -1.237981 10 1 0 1.171639 2.871535 -1.150624 11 1 0 -1.083377 3.439007 -0.084866 12 1 0 0.518855 -1.173484 -0.150108 13 6 0 0.147847 2.107343 1.203878 14 1 0 1.035566 2.794869 1.235280 15 1 0 -0.482212 2.327990 2.101893 16 6 0 0.639480 0.612674 1.203028 17 1 0 1.762357 0.587848 1.265177 18 1 0 0.234098 0.062296 2.089975 19 6 0 0.493313 0.197551 -2.580569 20 6 0 -0.290335 2.262049 -2.597458 21 8 0 0.196499 -0.915302 -2.850657 22 8 0 0.506771 1.122417 -3.475018 23 8 0 -0.769234 2.585150 -3.431585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505883 0.000000 3 C 2.486742 2.649883 0.000000 4 C 1.484915 2.493539 1.504767 0.000000 5 H 1.096000 2.254798 3.543793 2.323243 0.000000 6 H 2.346782 3.567930 2.256005 1.110977 2.852238 7 C 2.462668 1.487853 2.543042 2.907020 3.319567 8 H 3.426701 2.135948 3.243974 3.884631 4.254439 9 C 2.894549 2.516010 1.558649 2.488830 3.924651 10 H 3.941034 3.310843 2.212338 3.483962 4.997565 11 H 3.461174 3.767681 1.118534 2.177339 4.451382 12 H 2.164905 1.118192 3.766418 3.456848 2.433360 13 C 2.898193 2.560900 1.538213 2.466739 3.907298 14 H 3.905131 3.296081 2.191171 3.448261 4.943538 15 H 3.338137 3.340083 2.167351 2.751151 4.205646 16 C 2.441946 1.539890 2.552575 2.884435 3.264862 17 H 3.426333 2.182599 3.318151 3.908773 4.209973 18 H 2.703173 2.180478 3.298814 3.284168 3.244324 19 C 3.051478 2.533204 3.549336 3.571770 3.604735 20 C 3.510107 3.487150 2.577337 3.034948 4.344881 21 O 3.239406 2.882990 4.420985 4.094601 3.430431 22 O 3.974379 3.620628 3.839765 4.084498 4.602279 23 O 4.238553 4.401873 3.383453 3.673131 4.953090 6 7 8 9 10 6 H 0.000000 7 C 3.971031 0.000000 8 H 4.967677 1.116654 0.000000 9 C 3.373525 1.539786 2.149895 0.000000 10 H 4.314690 2.227747 2.273039 1.157170 0.000000 11 H 2.444355 3.523672 4.153772 2.221447 2.557922 12 H 4.464970 2.142156 2.517162 3.483218 4.217741 13 C 3.278818 2.868622 3.178270 2.446057 2.678773 14 H 4.231724 3.233016 3.207197 2.668093 2.391011 15 H 3.265751 3.904198 4.270041 3.433761 3.689110 16 C 3.887685 2.403948 2.589442 2.894087 3.305348 17 H 4.943362 2.642899 2.326113 3.287145 3.376429 18 H 4.129001 3.389029 3.620611 3.917096 4.390022 19 C 4.463171 1.497664 2.146648 2.359852 3.107259 20 C 3.635423 2.381980 3.095545 1.484135 2.145266 21 O 4.914324 2.374195 2.973389 3.445044 4.263935 22 O 4.825072 2.342111 2.826224 2.462064 2.984003 23 O 4.042047 3.333623 4.035848 2.478416 3.008619 11 12 13 14 15 11 H 0.000000 12 H 4.883286 0.000000 13 C 2.224883 3.568578 0.000000 14 H 2.578297 4.234869 1.123265 0.000000 15 H 2.525405 4.281818 1.118968 1.809045 0.000000 16 C 3.551770 2.244079 1.573448 2.218084 2.237959 17 H 4.248521 2.579074 2.217942 2.323803 2.960790 18 H 4.227039 2.574143 2.230431 2.973182 2.376260 19 C 4.384236 2.790614 4.253080 4.647666 5.236016 20 C 2.885700 4.295020 3.829634 4.090450 4.703728 21 O 5.314856 2.731947 5.057470 5.582498 5.958804 22 O 4.403215 4.040586 4.794891 5.026294 5.790806 23 O 3.468183 5.153115 4.749406 5.008085 5.546881 16 17 18 19 20 16 C 0.000000 17 H 1.124869 0.000000 18 H 1.119789 1.814407 0.000000 19 C 3.809107 4.068485 4.679687 0.000000 20 C 4.246020 4.683636 5.204418 2.208290 0.000000 21 O 4.354688 4.653113 5.036562 1.182999 3.224388 22 O 4.707607 4.932719 5.671627 1.286700 1.644461 23 O 5.230179 5.697170 6.152974 2.831763 1.014646 21 22 23 21 O 0.000000 22 O 2.153692 0.000000 23 O 3.677401 1.941562 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 1.056216 -0.780278 1.429173 2 6 0 1.008307 -1.295888 0.015124 3 6 0 1.156275 1.346686 0.144689 4 6 0 1.132461 0.700810 1.503586 5 1 0 1.057181 -1.494334 2.260641 6 1 0 1.253342 1.347804 2.398604 7 6 0 -0.115861 -0.672381 -0.734003 8 1 0 -0.038653 -0.946891 -1.813632 9 6 0 -0.090018 0.865315 -0.658071 10 1 0 -0.035640 1.324174 -1.718983 11 1 0 1.177315 2.462179 0.224378 12 1 0 0.894163 -2.408233 0.011317 13 6 0 2.354552 0.782526 -0.637586 14 1 0 2.351251 1.188044 -1.685091 15 1 0 3.294065 1.134493 -0.142081 16 6 0 2.284688 -0.788764 -0.681250 17 1 0 2.279127 -1.133678 -1.751920 18 1 0 3.179280 -1.238689 -0.180052 19 6 0 -1.493165 -0.984377 -0.235315 20 6 0 -1.408458 1.216384 -0.074015 21 8 0 -1.774559 -1.954826 0.379935 22 8 0 -2.361935 -0.064212 -0.467980 23 8 0 -2.203682 1.697155 0.333398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4406170 0.8487920 0.6875034 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 476.8344279683 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.007908 -0.002104 0.013190 Ang= -1.78 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) = 0.560669991584E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0012 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 -0.039812479 0.128951443 0.002558550 2 6 -0.027438190 0.002708287 0.022068501 3 6 0.003972680 -0.022103493 -0.012450577 4 6 0.046709295 -0.116404242 0.003943762 5 1 -0.001644573 0.009896546 -0.001276808 6 1 0.014510667 -0.013713636 -0.002954206 7 6 0.016894334 0.030101092 0.001698604 8 1 0.007570558 -0.004281636 -0.001119773 9 6 -0.004199951 0.026306006 0.024863024 10 1 -0.014859690 -0.011292256 -0.003256318 11 1 0.002784238 -0.001114236 0.001291232 12 1 0.002120799 -0.001056730 0.004075001 13 6 0.004889615 -0.021730864 -0.001449048 14 1 -0.002489087 -0.003072980 -0.000492913 15 1 0.001800096 -0.003778573 -0.000058300 16 6 -0.005407018 0.018956382 0.006343296 17 1 -0.004565577 0.001246859 0.000761926 18 1 -0.000109754 0.003630663 -0.001036376 19 6 0.041972090 -0.003171601 0.048781328 20 6 0.295788357 -0.174202739 0.432729787 21 8 -0.027694031 -0.130663255 -0.031382085 22 8 0.054064114 -0.003458350 -0.029752614 23 8 -0.364856496 0.288247313 -0.463885995 ------------------------------------------------------------------- Cartesian Forces: Max 0.463885995 RMS 0.107922251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.645350433 RMS 0.056663507 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 12 11 ITU= 0 1 1 1 1 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 -0.93277. Iteration 1 RMS(Cart)= 0.04739857 RMS(Int)= 0.01174383 Iteration 2 RMS(Cart)= 0.01187224 RMS(Int)= 0.00010088 Iteration 3 RMS(Cart)= 0.00006704 RMS(Int)= 0.00001515 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84571 -0.00256 -0.00253 0.00000 -0.00254 2.84317 R2 2.80608 -0.12875 -0.27548 0.00000 -0.27551 2.53057 R3 2.07114 -0.00742 0.00203 0.00000 0.00203 2.07317 R4 2.81163 0.02188 0.07736 0.00000 0.07738 2.88901 R5 2.11308 0.00138 0.00579 0.00000 0.00579 2.11887 R6 2.90997 -0.00569 -0.00073 0.00000 -0.00070 2.90927 R7 2.84360 -0.00568 0.00199 0.00000 0.00198 2.84558 R8 2.94542 -0.01278 -0.06963 0.00000 -0.06965 2.87577 R9 2.11372 -0.00206 0.00087 0.00000 0.00087 2.11460 R10 2.90680 -0.00461 -0.00173 0.00000 -0.00174 2.90507 R11 2.09944 -0.01834 -0.03199 0.00000 -0.03199 2.06745 R12 2.11017 0.00718 0.01623 0.00000 0.01623 2.12640 R13 2.90977 0.01876 0.04171 0.00000 0.04169 2.95147 R14 2.83017 0.02983 0.01724 0.00000 0.01724 2.84742 R15 2.18674 -0.01883 -0.07093 0.00000 -0.07093 2.11581 R16 2.80461 0.02760 -0.01998 0.00000 -0.02000 2.78461 R17 2.12266 -0.00386 -0.00734 0.00000 -0.00734 2.11532 R18 2.11454 -0.00181 -0.00158 0.00000 -0.00158 2.11296 R19 2.97339 -0.04205 -0.08158 0.00000 -0.08155 2.89184 R20 2.12570 -0.00454 -0.00986 0.00000 -0.00986 2.11583 R21 2.11609 -0.00257 -0.00638 0.00000 -0.00638 2.10971 R22 2.23554 0.13703 0.07693 0.00000 0.07693 2.31247 R23 2.43151 0.08424 0.08403 0.00000 0.08404 2.51555 R24 3.10758 0.09453 0.20730 0.00000 0.20731 3.31489 R25 1.91740 0.64535 0.33229 0.00000 0.33229 2.24969 A1 1.97165 0.01169 0.03285 0.00000 0.03284 2.00449 A2 2.08211 0.00113 0.01479 0.00000 0.01479 2.09690 A3 2.22909 -0.01292 -0.04771 0.00000 -0.04771 2.18138 A4 1.93194 -0.00961 -0.02329 0.00000 -0.02327 1.90866 A5 1.92522 0.01064 0.01666 0.00000 0.01666 1.94188 A6 1.86034 -0.00672 -0.01030 0.00000 -0.01032 1.85002 A7 1.91562 -0.00546 0.00117 0.00000 0.00116 1.91678 A8 1.83441 0.01936 0.02930 0.00000 0.02928 1.86369 A9 1.99399 -0.00845 -0.01443 0.00000 -0.01441 1.97958 A10 1.89641 -0.00176 0.00549 0.00000 0.00547 1.90189 A11 1.94337 0.01138 0.01779 0.00000 0.01779 1.96116 A12 1.89038 -0.01218 -0.02711 0.00000 -0.02710 1.86327 A13 1.93878 -0.01374 -0.02286 0.00000 -0.02285 1.91593 A14 1.82110 0.02370 0.03789 0.00000 0.03785 1.85895 A15 1.96855 -0.00686 -0.00981 0.00000 -0.00980 1.95874 A16 1.96457 0.01463 0.02854 0.00000 0.02853 1.99310 A17 2.24826 -0.01664 -0.05562 0.00000 -0.05562 2.19265 A18 2.06671 0.00173 0.02689 0.00000 0.02690 2.09361 A19 1.90873 0.00999 0.01865 0.00000 0.01864 1.92738 A20 1.96166 -0.01577 -0.04560 0.00000 -0.04559 1.91607 A21 2.02627 -0.00931 0.00194 0.00000 0.00192 2.02820 A22 1.86713 0.00052 0.00440 0.00000 0.00437 1.87150 A23 1.91167 -0.00612 -0.01092 0.00000 -0.01090 1.90077 A24 1.77936 0.02132 0.03163 0.00000 0.03164 1.81099 A25 1.92542 -0.01576 -0.01363 0.00000 -0.01364 1.91178 A26 1.88825 0.01014 0.02849 0.00000 0.02851 1.91676 A27 2.02038 -0.01547 -0.01628 0.00000 -0.01629 2.00409 A28 1.93005 -0.00065 0.00043 0.00000 0.00040 1.93045 A29 1.81391 0.03203 0.02513 0.00000 0.02515 1.83906 A30 1.88467 -0.00987 -0.02477 0.00000 -0.02477 1.85989 A31 1.91725 -0.00139 -0.00122 0.00000 -0.00120 1.91605 A32 1.88968 0.00295 0.00558 0.00000 0.00558 1.89526 A33 1.92387 0.00089 0.00891 0.00000 0.00888 1.93276 A34 1.87745 0.00076 0.00368 0.00000 0.00368 1.88112 A35 1.91188 0.00502 0.00870 0.00000 0.00871 1.92059 A36 1.94302 -0.00827 -0.02586 0.00000 -0.02585 1.91716 A37 1.93171 -0.00720 -0.02100 0.00000 -0.02099 1.91072 A38 1.90218 0.00390 0.01701 0.00000 0.01700 1.91919 A39 1.90441 0.00279 0.00542 0.00000 0.00544 1.90985 A40 1.91011 0.00483 0.01247 0.00000 0.01246 1.92257 A41 1.93195 -0.00315 -0.01164 0.00000 -0.01165 1.92030 A42 1.88259 -0.00090 -0.00159 0.00000 -0.00158 1.88101 A43 2.16858 0.02071 0.02459 0.00000 0.02460 2.19318 A44 1.99516 -0.04325 -0.03694 0.00000 -0.03693 1.95824 A45 2.11775 0.02225 0.01358 0.00000 0.01359 2.13133 A46 1.80965 -0.04112 -0.03657 0.00000 -0.03656 1.77309 A47 2.88142 -0.09294 -0.01657 0.00000 -0.01657 2.86485 A48 1.58156 0.13090 0.05063 0.00000 0.05064 1.63219 A49 1.69320 0.02451 -0.01577 0.00000 -0.01577 1.67743 D1 -0.96306 -0.01191 -0.01551 0.00000 -0.01549 -0.97855 D2 -3.08664 -0.00576 -0.01239 0.00000 -0.01238 -3.09901 D3 1.02270 0.00248 0.00199 0.00000 0.00198 1.02469 D4 2.20400 -0.00772 -0.01177 0.00000 -0.01176 2.19224 D5 0.08042 -0.00157 -0.00865 0.00000 -0.00865 0.07177 D6 -2.09342 0.00667 0.00573 0.00000 0.00571 -2.08771 D7 -0.00861 0.00264 0.00853 0.00000 0.00853 -0.00008 D8 -3.05577 0.00581 0.00874 0.00000 0.00873 -3.04704 D9 3.10490 -0.00168 0.00580 0.00000 0.00580 3.11070 D10 0.05774 0.00149 0.00600 0.00000 0.00600 0.06374 D11 2.99185 -0.00492 -0.01957 0.00000 -0.01955 2.97230 D12 0.92088 -0.00232 -0.00857 0.00000 -0.00854 0.91234 D13 -1.11803 -0.01193 -0.01711 0.00000 -0.01710 -1.13513 D14 -1.16212 -0.00155 -0.01322 0.00000 -0.01321 -1.17533 D15 3.05010 0.00105 -0.00223 0.00000 -0.00220 3.04790 D16 1.01119 -0.00856 -0.01077 0.00000 -0.01076 1.00043 D17 0.98974 -0.00300 -0.01187 0.00000 -0.01187 0.97787 D18 -1.08122 -0.00040 -0.00087 0.00000 -0.00086 -1.08209 D19 -3.12014 -0.01001 -0.00941 0.00000 -0.00942 -3.12955 D20 -1.01875 0.00882 0.02588 0.00000 0.02587 -0.99288 D21 -3.12020 0.00482 0.01286 0.00000 0.01285 -3.10735 D22 1.11127 0.00209 0.00168 0.00000 0.00168 1.11295 D23 1.03262 0.00400 0.00828 0.00000 0.00830 1.04092 D24 -1.06883 0.00000 -0.00473 0.00000 -0.00472 -1.07356 D25 -3.12054 -0.00273 -0.01591 0.00000 -0.01590 -3.13644 D26 3.13345 0.00552 0.02118 0.00000 0.02119 -3.12854 D27 1.03200 0.00153 0.00817 0.00000 0.00817 1.04017 D28 -1.01971 -0.00120 -0.00302 0.00000 -0.00301 -1.02272 D29 0.96578 0.01875 0.03180 0.00000 0.03178 0.99757 D30 -2.25943 0.01474 0.02666 0.00000 0.02665 -2.23278 D31 3.10655 0.00771 0.01842 0.00000 0.01840 3.12495 D32 -0.11866 0.00370 0.01328 0.00000 0.01327 -0.10539 D33 -1.00250 -0.00191 -0.00125 0.00000 -0.00124 -1.00375 D34 2.05547 -0.00592 -0.00639 0.00000 -0.00637 2.04909 D35 -0.97928 0.00068 0.01447 0.00000 0.01445 -0.96483 D36 -3.09258 0.00464 0.00438 0.00000 0.00439 -3.08819 D37 1.07368 0.02021 0.02618 0.00000 0.02617 1.09985 D38 -3.12282 -0.00346 0.00345 0.00000 0.00342 -3.11940 D39 1.04707 0.00051 -0.00665 0.00000 -0.00664 1.04043 D40 -1.06986 0.01607 0.01515 0.00000 0.01514 -1.05472 D41 1.03444 -0.00232 0.00490 0.00000 0.00485 1.03929 D42 -1.07886 0.00165 -0.00519 0.00000 -0.00521 -1.08407 D43 3.08739 0.01722 0.01661 0.00000 0.01657 3.10396 D44 3.06562 -0.00161 -0.00238 0.00000 -0.00237 3.06325 D45 -1.17197 0.00022 0.00459 0.00000 0.00461 -1.16736 D46 0.95724 -0.00753 -0.01823 0.00000 -0.01822 0.93902 D47 1.04768 -0.00582 -0.01454 0.00000 -0.01454 1.03313 D48 3.09327 -0.00399 -0.00757 0.00000 -0.00757 3.08571 D49 -1.06071 -0.01174 -0.03039 0.00000 -0.03039 -1.09110 D50 -1.05849 -0.00056 -0.00545 0.00000 -0.00546 -1.06395 D51 0.98711 0.00127 0.00153 0.00000 0.00152 0.98863 D52 3.11631 -0.00648 -0.02130 0.00000 -0.02131 3.09501 D53 0.04065 -0.00076 -0.01000 0.00000 -0.01002 0.03063 D54 2.12884 0.00132 0.01693 0.00000 0.01690 2.14574 D55 -2.13581 0.00673 0.00179 0.00000 0.00176 -2.13405 D56 -2.05460 -0.00410 -0.00910 0.00000 -0.00909 -2.06369 D57 0.03359 -0.00201 0.01783 0.00000 0.01783 0.05142 D58 2.05213 0.00339 0.00269 0.00000 0.00269 2.05482 D59 2.22224 -0.00678 -0.01277 0.00000 -0.01275 2.20949 D60 -1.97275 -0.00469 0.01416 0.00000 0.01417 -1.95858 D61 0.04579 0.00071 -0.00098 0.00000 -0.00097 0.04482 D62 -0.43404 -0.00935 -0.02959 0.00000 -0.02959 -0.46363 D63 2.64556 -0.01415 0.00104 0.00000 0.00104 2.64660 D64 1.73775 -0.00810 -0.01207 0.00000 -0.01207 1.72568 D65 -1.46583 -0.01290 0.01857 0.00000 0.01856 -1.44727 D66 -2.57207 0.00030 0.00371 0.00000 0.00368 -2.56839 D67 0.50753 -0.00450 0.03434 0.00000 0.03432 0.54185 D68 -2.54661 0.00514 0.00029 0.00000 0.00030 -2.54630 D69 0.88669 -0.00394 0.02190 0.00000 0.02190 0.90859 D70 -0.43257 -0.00075 -0.00858 0.00000 -0.00857 -0.44114 D71 3.00072 -0.00983 0.01302 0.00000 0.01303 3.01375 D72 1.61773 0.00994 -0.00721 0.00000 -0.00718 1.61054 D73 -1.23217 0.00086 0.01440 0.00000 0.01441 -1.21775 D74 0.04421 -0.00190 -0.00683 0.00000 -0.00683 0.03738 D75 2.14093 0.00152 0.00887 0.00000 0.00887 2.14981 D76 -2.06959 0.00150 0.00750 0.00000 0.00751 -2.06208 D77 -2.06738 -0.00397 -0.01680 0.00000 -0.01680 -2.08418 D78 0.02934 -0.00055 -0.00110 0.00000 -0.00109 0.02825 D79 2.10201 -0.00057 -0.00247 0.00000 -0.00246 2.09955 D80 2.14156 -0.00300 -0.01085 0.00000 -0.01086 2.13070 D81 -2.04491 0.00042 0.00485 0.00000 0.00485 -2.04006 D82 0.02776 0.00041 0.00348 0.00000 0.00348 0.03124 D83 -0.74326 -0.00128 -0.02072 0.00000 -0.02076 -0.76402 D84 2.33835 -0.00589 0.00917 0.00000 0.00915 2.34750 D85 0.71731 0.00589 0.02708 0.00000 0.02706 0.74437 D86 -2.49833 -0.01787 0.01663 0.00000 0.01664 -2.48169 Item Value Threshold Converged? Maximum Force 0.645350 0.000450 NO RMS Force 0.056664 0.000300 NO Maximum Displacement 0.294347 0.001800 NO RMS Displacement 0.056161 0.001200 NO Predicted change in Energy=-1.447687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307037 0.060616 -0.114648 2 6 0 0.188784 -0.088344 -0.051630 3 6 0 -0.653315 2.359356 -0.068717 4 6 0 -1.746715 1.325467 -0.123726 5 1 0 -1.949443 -0.828675 -0.121365 6 1 0 -2.794901 1.636152 -0.082256 7 6 0 0.823275 0.671922 -1.216381 8 1 0 1.940303 0.722491 -1.090436 9 6 0 0.293415 2.140957 -1.239980 10 1 0 1.143385 2.867413 -1.181709 11 1 0 -1.053411 3.404048 -0.095036 12 1 0 0.492000 -1.167087 -0.091488 13 6 0 0.157818 2.079234 1.206771 14 1 0 1.036795 2.770586 1.256227 15 1 0 -0.490163 2.286761 2.094052 16 6 0 0.632208 0.624679 1.238755 17 1 0 1.747087 0.584497 1.333875 18 1 0 0.195673 0.099526 2.121947 19 6 0 0.510498 0.155824 -2.597041 20 6 0 -0.317205 2.314606 -2.569772 21 8 0 0.215326 -0.998194 -2.877352 22 8 0 0.550981 1.118911 -3.515107 23 8 0 -0.904944 2.740912 -3.513214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504540 0.000000 3 C 2.390328 2.588562 0.000000 4 C 1.339121 2.397960 1.505814 0.000000 5 H 1.097073 2.263839 3.441840 2.163662 0.000000 6 H 2.167279 3.446331 2.260442 1.094047 2.606089 7 C 2.475024 1.528800 2.518905 2.868077 3.337487 8 H 3.454774 2.191892 3.232660 3.859042 4.298294 9 C 2.855808 2.528419 1.521792 2.464381 3.885926 10 H 3.875732 3.305275 2.173708 3.442325 4.934671 11 H 3.353095 3.706984 1.118996 2.191345 4.326605 12 H 2.178148 1.121256 3.707838 3.350479 2.464966 13 C 2.822546 2.506577 1.537295 2.442464 3.828894 14 H 3.836246 3.256239 2.186563 3.426451 4.875455 15 H 3.240580 3.272009 2.170129 2.724252 4.091884 16 C 2.431160 1.539519 2.524115 2.829616 3.259921 17 H 3.420577 2.191038 3.298381 3.857497 4.216529 18 H 2.694812 2.181692 3.259850 3.212296 3.239681 19 C 3.078113 2.577253 3.549991 3.546881 3.626226 20 C 3.476762 3.517276 2.523935 3.000840 4.305707 21 O 3.327342 2.968709 4.462746 4.102616 3.508621 22 O 4.016882 3.685692 3.855727 4.101651 4.643565 23 O 4.346943 4.602552 3.474688 3.768381 5.033643 6 7 8 9 10 6 H 0.000000 7 C 3.912439 0.000000 8 H 4.926799 1.125242 0.000000 9 C 3.336592 1.561849 2.178680 0.000000 10 H 4.270234 2.218976 2.290000 1.119636 0.000000 11 H 2.481614 3.499125 4.140518 2.172610 2.508934 12 H 4.319948 2.181074 2.581857 3.507367 4.229666 13 C 3.252147 2.880109 3.208608 2.451283 2.701371 14 H 4.214305 3.250196 3.243123 2.679571 2.442186 15 H 3.235958 3.910472 4.300590 3.427977 3.706245 16 C 3.809622 2.463013 2.673165 2.925407 3.339133 17 H 4.872480 2.713831 2.435911 3.340728 3.450264 18 H 4.020356 3.444700 3.708264 3.934405 4.412879 19 C 4.409215 1.506788 2.152977 2.414434 3.123528 20 C 3.575893 2.414699 3.133625 1.473553 2.089411 21 O 4.879938 2.432635 3.021485 3.541377 4.321969 22 O 4.821506 2.357559 2.822480 2.507413 2.975391 23 O 4.069877 3.541596 4.247270 2.638863 3.106054 11 12 13 14 15 11 H 0.000000 12 H 4.825307 0.000000 13 C 2.217410 3.512230 0.000000 14 H 2.568296 4.197429 1.119381 0.000000 15 H 2.521445 4.203605 1.118130 1.807661 0.000000 16 C 3.513574 2.235985 1.530294 2.183784 2.180313 17 H 4.223084 2.583593 2.185445 2.299898 2.912191 18 H 4.170742 2.567375 2.181335 2.931129 2.292410 19 C 4.388258 2.833413 4.277018 4.686326 5.248673 20 C 2.802357 4.349585 3.813572 4.084055 4.667114 21 O 5.360104 2.804659 5.114091 5.653759 6.000292 22 O 4.415066 4.117090 4.834556 5.072443 5.823274 23 O 3.485073 5.378858 4.883189 5.149641 5.640898 16 17 18 19 20 16 C 0.000000 17 H 1.119651 0.000000 18 H 1.116412 1.806416 0.000000 19 C 3.866261 4.143068 4.729814 0.000000 20 C 4.273420 4.742683 5.213622 2.312180 0.000000 21 O 4.444080 4.752435 5.118434 1.223706 3.369397 22 O 4.780175 5.022838 5.739492 1.331173 1.754164 23 O 5.424250 5.931076 6.320072 3.086345 1.190485 21 22 23 21 O 0.000000 22 O 2.236410 0.000000 23 O 3.954773 2.179588 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 1.088137 -0.658877 1.426832 2 6 0 1.085147 -1.253580 0.044818 3 6 0 1.108789 1.334121 0.107286 4 6 0 1.100305 0.679689 1.463428 5 1 0 1.108301 -1.312408 2.307774 6 1 0 1.188258 1.291805 2.365934 7 6 0 -0.105201 -0.703387 -0.741050 8 1 0 -0.028378 -0.994421 -1.825285 9 6 0 -0.103268 0.857256 -0.679714 10 1 0 -0.081295 1.292124 -1.711213 11 1 0 1.101660 2.451134 0.173478 12 1 0 1.030369 -2.372814 0.083921 13 6 0 2.346982 0.803335 -0.633269 14 1 0 2.358821 1.196111 -1.681410 15 1 0 3.262190 1.183788 -0.115712 16 6 0 2.355885 -0.726876 -0.646506 17 1 0 2.401869 -1.103309 -1.699977 18 1 0 3.256606 -1.108604 -0.108583 19 6 0 -1.471567 -1.080516 -0.229947 20 6 0 -1.404683 1.226792 -0.095659 21 8 0 -1.740389 -2.087225 0.411714 22 8 0 -2.389063 -0.161221 -0.521698 23 8 0 -2.320743 1.824554 0.374203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3893185 0.8312010 0.6641117 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 472.1511964927 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000563 -0.000139 0.000849 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.007347 0.001965 -0.012341 Ang= 1.66 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) = -0.932015764523E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9980 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 -0.000436260 -0.007293318 -0.000530635 2 6 -0.002193443 0.000402109 -0.000655777 3 6 -0.008042510 -0.000645340 0.004324780 4 6 -0.001261369 0.007318591 0.003787673 5 1 0.002236516 0.000309388 -0.001009857 6 1 0.000670104 0.000918110 -0.002850293 7 6 0.001565146 0.015712104 0.011801091 8 1 -0.001133836 -0.004691758 0.000288610 9 6 -0.005194513 -0.002347980 -0.001175491 10 1 0.003886938 0.002867831 -0.000385029 11 1 -0.000410071 -0.000483550 0.003009501 12 1 0.001079785 0.002450854 0.001838808 13 6 0.001633635 -0.000070832 0.002184655 14 1 -0.000370805 0.000389867 -0.000269559 15 1 -0.000443508 0.000666301 0.000664615 16 6 0.000749902 0.001467917 -0.003490312 17 1 -0.000594499 -0.000470430 -0.000471290 18 1 -0.000419205 -0.001182525 0.000900856 19 6 0.013194316 -0.016859881 0.001827537 20 6 0.038872299 -0.027171911 -0.057191245 21 8 0.000300929 -0.018347478 -0.008934312 22 8 -0.022334654 0.020864135 0.027202009 23 8 -0.021354895 0.026197799 0.019133664 ------------------------------------------------------------------- Cartesian Forces: Max 0.057191245 RMS 0.012232767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042344723 RMS 0.006072374 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00276 0.00409 0.00446 0.00471 Eigenvalues --- 0.00693 0.01075 0.01529 0.02117 0.02222 Eigenvalues --- 0.02965 0.03267 0.03773 0.04271 0.04527 Eigenvalues --- 0.04629 0.04665 0.05059 0.05100 0.05148 Eigenvalues --- 0.05501 0.05827 0.06558 0.07535 0.07839 Eigenvalues --- 0.08031 0.08062 0.08463 0.08676 0.09214 Eigenvalues --- 0.10219 0.11350 0.12593 0.15726 0.15965 Eigenvalues --- 0.16127 0.17863 0.18903 0.23082 0.23736 Eigenvalues --- 0.25634 0.26993 0.27118 0.27264 0.27577 Eigenvalues --- 0.29446 0.29782 0.29973 0.31245 0.31446 Eigenvalues --- 0.31459 0.31548 0.31566 0.31578 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.34171 0.49493 Eigenvalues --- 0.70434 1.00298 1.21201 RFO step: Lambda=-5.23797656D-02 EMin= 3.40838630D-04 Quartic linear search produced a step of -0.00786. Iteration 1 RMS(Cart)= 0.05110568 RMS(Int)= 0.03183479 Iteration 2 RMS(Cart)= 0.02579765 RMS(Int)= 0.00829998 Iteration 3 RMS(Cart)= 0.00798551 RMS(Int)= 0.00301434 Iteration 4 RMS(Cart)= 0.00003687 RMS(Int)= 0.00301422 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00301422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84317 0.00020 0.00000 -0.00293 -0.00247 2.84069 R2 2.53057 0.00725 -0.00016 0.01309 0.01321 2.54378 R3 2.07317 -0.00155 0.00000 -0.00050 -0.00050 2.07267 R4 2.88901 -0.00163 0.00004 0.02234 0.02373 2.91275 R5 2.11887 -0.00213 0.00000 -0.01004 -0.01004 2.10883 R6 2.90927 -0.00175 0.00000 -0.00647 -0.00597 2.90330 R7 2.84558 -0.00186 0.00000 -0.00821 -0.00845 2.83713 R8 2.87577 0.01077 -0.00004 0.00347 0.00149 2.87726 R9 2.11460 -0.00038 0.00000 0.00160 0.00160 2.11620 R10 2.90507 0.00138 0.00000 0.01280 0.01272 2.91779 R11 2.06745 -0.00049 -0.00002 -0.00700 -0.00702 2.06043 R12 2.12640 -0.00130 0.00001 -0.00401 -0.00400 2.12240 R13 2.95147 0.00140 0.00002 0.01004 0.00665 2.95812 R14 2.84742 0.01164 0.00001 -0.00194 -0.00172 2.84570 R15 2.11581 0.00479 -0.00004 -0.00728 -0.00732 2.10848 R16 2.78461 0.00624 -0.00001 0.01290 0.01139 2.79600 R17 2.11532 -0.00006 0.00000 -0.00221 -0.00221 2.11311 R18 2.11296 0.00091 0.00000 0.00508 0.00508 2.11803 R19 2.89184 -0.00010 -0.00005 -0.01101 -0.01049 2.88135 R20 2.11583 -0.00062 -0.00001 -0.00733 -0.00733 2.10850 R21 2.10971 0.00143 0.00000 0.00699 0.00699 2.11670 R22 2.31247 0.01928 0.00004 0.00866 0.00870 2.32117 R23 2.51555 0.01226 0.00005 0.06809 0.07497 2.59052 R24 3.31489 -0.01844 0.00012 -0.52839 -0.53062 2.78426 R25 2.24969 0.00476 0.00019 0.00656 0.00675 2.25644 A1 2.00449 -0.00089 0.00002 0.00282 0.00319 2.00768 A2 2.09690 -0.00118 0.00001 0.01065 0.01035 2.10726 A3 2.18138 0.00206 -0.00003 -0.01281 -0.01314 2.16823 A4 1.90866 -0.00054 -0.00001 -0.01751 -0.01686 1.89180 A5 1.94188 0.00064 0.00001 0.00180 0.00182 1.94370 A6 1.85002 0.00060 -0.00001 0.01019 0.00968 1.85970 A7 1.91678 -0.00043 0.00000 0.01632 0.01603 1.93281 A8 1.86369 0.00079 0.00002 -0.00171 -0.00172 1.86197 A9 1.97958 -0.00103 -0.00001 -0.01025 -0.01000 1.96958 A10 1.90189 -0.00099 0.00000 0.00733 0.00630 1.90818 A11 1.96116 -0.00004 0.00001 -0.00813 -0.00841 1.95275 A12 1.86327 0.00097 -0.00002 -0.00052 0.00011 1.86339 A13 1.91593 0.00112 -0.00001 0.01933 0.02055 1.93647 A14 1.85895 0.00041 0.00002 0.00296 0.00195 1.86091 A15 1.95874 -0.00148 -0.00001 -0.02036 -0.02029 1.93845 A16 1.99310 -0.00058 0.00002 -0.00364 -0.00408 1.98902 A17 2.19265 0.00126 -0.00003 -0.02152 -0.02169 2.17096 A18 2.09361 -0.00067 0.00002 0.02850 0.02839 2.12200 A19 1.92738 0.00056 0.00001 0.00728 0.00699 1.93437 A20 1.91607 0.00270 -0.00003 0.00874 0.00607 1.92215 A21 2.02820 -0.00369 0.00000 -0.00615 -0.00061 2.02758 A22 1.87150 -0.00220 0.00000 -0.01800 -0.01561 1.85590 A23 1.90077 0.00070 -0.00001 0.02630 0.02282 1.92359 A24 1.81099 0.00203 0.00002 -0.02119 -0.02325 1.78774 A25 1.91178 -0.00332 -0.00001 -0.01311 -0.00918 1.90259 A26 1.91676 0.00214 0.00002 0.03643 0.03669 1.95345 A27 2.00409 -0.00078 -0.00001 0.03963 0.03731 2.04140 A28 1.93045 -0.00090 0.00000 -0.00360 -0.00735 1.92310 A29 1.83906 0.00578 0.00001 -0.01364 -0.01546 1.82360 A30 1.85989 -0.00286 -0.00001 -0.04901 -0.04658 1.81332 A31 1.91605 -0.00018 0.00000 -0.00423 -0.00376 1.91229 A32 1.89526 0.00004 0.00000 0.00425 0.00404 1.89930 A33 1.93276 -0.00057 0.00001 0.00357 0.00316 1.93592 A34 1.88112 -0.00022 0.00000 0.00065 0.00059 1.88171 A35 1.92059 0.00026 0.00000 0.00291 0.00260 1.92319 A36 1.91716 0.00069 -0.00001 -0.00726 -0.00671 1.91046 A37 1.91072 0.00166 -0.00001 0.00218 0.00232 1.91304 A38 1.91919 -0.00102 0.00001 0.00612 0.00570 1.92489 A39 1.90985 -0.00065 0.00000 -0.00838 -0.00811 1.90174 A40 1.92257 -0.00009 0.00001 0.00568 0.00578 1.92835 A41 1.92030 -0.00019 -0.00001 -0.00751 -0.00776 1.91254 A42 1.88101 0.00025 0.00000 0.00178 0.00184 1.88285 A43 2.19318 0.01242 0.00001 0.12162 0.11969 2.31287 A44 1.95824 -0.01595 -0.00002 -0.08659 -0.08314 1.87509 A45 2.13133 0.00340 0.00001 -0.03548 -0.03704 2.09430 A46 1.77309 -0.00575 -0.00002 0.06016 0.05980 1.83289 A47 2.86485 -0.03793 -0.00001 -0.39367 -0.39267 2.47217 A48 1.63219 0.04234 0.00003 0.32392 0.33153 1.96372 A49 1.67743 0.01793 -0.00001 0.15888 0.15820 1.83564 D1 -0.97855 -0.00193 -0.00001 -0.00679 -0.00666 -0.98521 D2 -3.09901 -0.00145 -0.00001 -0.01668 -0.01660 -3.11561 D3 1.02469 -0.00096 0.00000 -0.01186 -0.01178 1.01291 D4 2.19224 -0.00150 -0.00001 -0.03009 -0.03022 2.16202 D5 0.07177 -0.00102 0.00000 -0.03998 -0.04015 0.03162 D6 -2.08771 -0.00053 0.00000 -0.03516 -0.03534 -2.12304 D7 -0.00008 0.00006 0.00000 0.00852 0.00814 0.00806 D8 -3.04704 -0.00010 0.00000 -0.03426 -0.03412 -3.08116 D9 3.11070 -0.00047 0.00000 0.03358 0.03309 -3.13939 D10 0.06374 -0.00062 0.00000 -0.00920 -0.00917 0.05457 D11 2.97230 0.00064 -0.00001 0.00013 0.00058 2.97287 D12 0.91234 0.00134 -0.00001 0.01245 0.01177 0.92411 D13 -1.13513 -0.00085 -0.00001 0.03747 0.03775 -1.09738 D14 -1.17533 0.00080 -0.00001 0.00151 0.00206 -1.17327 D15 3.04790 0.00151 0.00000 0.01383 0.01325 3.06115 D16 1.00043 -0.00069 -0.00001 0.03885 0.03923 1.03966 D17 0.97787 -0.00021 -0.00001 -0.00230 -0.00163 0.97624 D18 -1.08209 0.00050 0.00000 0.01001 0.00956 -1.07252 D19 -3.12955 -0.00170 -0.00001 0.03503 0.03554 -3.09401 D20 -0.99288 0.00021 0.00001 0.01521 0.01512 -0.97776 D21 -3.10735 -0.00009 0.00001 0.00291 0.00278 -3.10457 D22 1.11295 0.00060 0.00000 0.00214 0.00205 1.11500 D23 1.04092 0.00025 0.00000 -0.00077 -0.00040 1.04052 D24 -1.07356 -0.00005 0.00000 -0.01307 -0.01273 -1.08629 D25 -3.13644 0.00064 -0.00001 -0.01384 -0.01346 3.13328 D26 -3.12854 -0.00037 0.00001 0.01217 0.01231 -3.11623 D27 1.04017 -0.00067 0.00000 -0.00013 -0.00003 1.04014 D28 -1.02272 0.00002 0.00000 -0.00090 -0.00075 -1.02347 D29 0.99757 0.00111 0.00002 0.00808 0.00673 1.00429 D30 -2.23278 0.00137 0.00002 0.04536 0.04476 -2.18802 D31 3.12495 0.00182 0.00001 0.03232 0.03164 -3.12659 D32 -0.10539 0.00208 0.00001 0.06960 0.06967 -0.03572 D33 -1.00375 0.00061 0.00000 0.00131 0.00129 -1.00246 D34 2.04909 0.00087 0.00000 0.03859 0.03932 2.08841 D35 -0.96483 -0.00191 0.00001 0.00113 0.00092 -0.96391 D36 -3.08819 -0.00003 0.00000 -0.00927 -0.00759 -3.09577 D37 1.09985 0.00261 0.00001 0.00012 -0.00130 1.09854 D38 -3.11940 -0.00194 0.00000 -0.00612 -0.00642 -3.12582 D39 1.04043 -0.00006 0.00000 -0.01652 -0.01493 1.02550 D40 -1.05472 0.00258 0.00001 -0.00713 -0.00864 -1.06337 D41 1.03929 -0.00105 0.00000 0.00561 0.00515 1.04444 D42 -1.08407 0.00083 0.00000 -0.00479 -0.00335 -1.08743 D43 3.10396 0.00347 0.00001 0.00460 0.00293 3.10689 D44 3.06325 0.00020 0.00000 0.01010 0.00966 3.07292 D45 -1.16736 -0.00014 0.00000 0.01096 0.01058 -1.15678 D46 0.93902 0.00038 -0.00001 0.00692 0.00684 0.94587 D47 1.03313 0.00068 -0.00001 0.00051 0.00142 1.03455 D48 3.08571 0.00034 0.00000 0.00136 0.00233 3.08804 D49 -1.09110 0.00085 -0.00002 -0.00268 -0.00140 -1.09250 D50 -1.06395 -0.00011 0.00000 -0.01330 -0.01317 -1.07712 D51 0.98863 -0.00045 0.00000 -0.01245 -0.01226 0.97637 D52 3.09501 0.00007 -0.00001 -0.01648 -0.01599 3.07902 D53 0.03063 0.00023 -0.00001 -0.01448 -0.01382 0.01681 D54 2.14574 0.00015 0.00001 0.02004 0.02115 2.16690 D55 -2.13405 -0.00049 0.00000 -0.04638 -0.04399 -2.17804 D56 -2.06369 -0.00067 -0.00001 -0.01749 -0.01634 -2.08003 D57 0.05142 -0.00075 0.00001 0.01703 0.01863 0.07005 D58 2.05482 -0.00139 0.00000 -0.04939 -0.04651 2.00830 D59 2.20949 -0.00147 -0.00001 -0.02993 -0.02529 2.18421 D60 -1.95858 -0.00155 0.00001 0.00459 0.00969 -1.94889 D61 0.04482 -0.00219 0.00000 -0.06183 -0.05546 -0.01064 D62 -0.46363 -0.00202 -0.00002 -0.10636 -0.10561 -0.56925 D63 2.64660 -0.00664 0.00000 -0.12351 -0.12202 2.52458 D64 1.72568 -0.00351 -0.00001 -0.07893 -0.07663 1.64905 D65 -1.44727 -0.00813 0.00001 -0.09607 -0.09304 -1.54031 D66 -2.56839 -0.00474 0.00000 -0.09860 -0.09642 -2.66481 D67 0.54185 -0.00936 0.00002 -0.11575 -0.11283 0.42902 D68 -2.54630 0.00341 0.00000 0.06290 0.06650 -2.47980 D69 0.90859 -0.00222 0.00001 -0.04157 -0.03602 0.87256 D70 -0.44114 0.00284 -0.00001 0.06045 0.06603 -0.37511 D71 3.01375 -0.00278 0.00001 -0.04402 -0.03650 2.97725 D72 1.61054 0.00325 0.00000 0.02701 0.03079 1.64133 D73 -1.21775 -0.00237 0.00001 -0.07746 -0.07174 -1.28949 D74 0.03738 0.00001 0.00000 -0.01165 -0.01110 0.02628 D75 2.14981 -0.00026 0.00000 0.00093 0.00122 2.15102 D76 -2.06208 -0.00012 0.00000 0.00199 0.00222 -2.05986 D77 -2.08418 0.00044 -0.00001 -0.01065 -0.01021 -2.09439 D78 0.02825 0.00018 0.00000 0.00194 0.00211 0.03035 D79 2.09955 0.00032 0.00000 0.00299 0.00311 2.10266 D80 2.13070 0.00013 -0.00001 -0.00878 -0.00840 2.12230 D81 -2.04006 -0.00013 0.00000 0.00381 0.00391 -2.03615 D82 0.03124 0.00001 0.00000 0.00486 0.00491 0.03615 D83 -0.76402 0.00412 -0.00001 0.07448 0.07813 -0.68589 D84 2.34750 -0.00011 0.00001 0.06133 0.06757 2.41506 D85 0.74437 -0.00086 0.00002 -0.06816 -0.07631 0.66806 D86 -2.48169 -0.01092 0.00001 -0.15989 -0.13284 -2.61453 Item Value Threshold Converged? Maximum Force 0.042345 0.000450 NO RMS Force 0.006072 0.000300 NO Maximum Displacement 0.459620 0.001800 NO RMS Displacement 0.068298 0.001200 NO Predicted change in Energy=-4.606826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293644 0.039677 -0.101626 2 6 0 0.199860 -0.105565 -0.011879 3 6 0 -0.651252 2.340744 -0.108641 4 6 0 -1.740830 1.308547 -0.146402 5 1 0 -1.942643 -0.844291 -0.121462 6 1 0 -2.794088 1.590222 -0.157874 7 6 0 0.833093 0.634174 -1.206696 8 1 0 1.947865 0.702977 -1.088528 9 6 0 0.305341 2.106545 -1.269820 10 1 0 1.160573 2.823003 -1.256046 11 1 0 -1.061987 3.382282 -0.132013 12 1 0 0.504274 -1.179169 -0.005382 13 6 0 0.154380 2.090779 1.184610 14 1 0 1.025070 2.791268 1.224708 15 1 0 -0.501591 2.308258 2.067012 16 6 0 0.637442 0.646268 1.254484 17 1 0 1.747488 0.610470 1.361540 18 1 0 0.189255 0.143445 2.149437 19 6 0 0.486365 0.106671 -2.573878 20 6 0 -0.250067 2.242412 -2.634451 21 8 0 0.244420 -1.023039 -2.990968 22 8 0 0.404449 1.181847 -3.420342 23 8 0 -0.893356 2.984132 -3.314015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503231 0.000000 3 C 2.389064 2.591946 0.000000 4 C 1.346110 2.405013 1.501345 0.000000 5 H 1.096810 2.268930 3.436903 2.162420 0.000000 6 H 2.158399 3.443942 2.271003 1.090333 2.579367 7 C 2.469335 1.541359 2.514237 2.864276 3.326906 8 H 3.452726 2.206453 3.224573 3.854969 4.297128 9 C 2.862406 2.546953 1.522582 2.466917 3.883245 10 H 3.886228 3.323768 2.198141 3.455868 4.936221 11 H 3.350760 3.711033 1.119844 2.182066 4.317359 12 H 2.174248 1.115946 3.706169 3.353969 2.472452 13 C 2.821027 2.501516 1.544028 2.444442 3.836400 14 H 3.834950 3.256034 2.188800 3.424705 4.882292 15 H 3.236788 3.261956 2.181036 2.726597 4.099342 16 C 2.436407 1.536361 2.527862 2.838533 3.282047 17 H 3.422739 2.189552 3.302912 3.863879 4.234701 18 H 2.697600 2.175639 3.260903 3.217696 3.267659 19 C 3.047122 2.586691 3.516056 3.506785 3.580329 20 C 3.515152 3.548706 2.559362 3.047107 4.325236 21 O 3.441409 3.117485 4.519411 4.179601 3.612376 22 O 3.898967 3.649233 3.664002 3.916242 4.527327 23 O 4.376012 4.652467 3.278260 3.682331 5.094136 6 7 8 9 10 6 H 0.000000 7 C 3.894932 0.000000 8 H 4.913190 1.123127 0.000000 9 C 3.333088 1.565370 2.168123 0.000000 10 H 4.285449 2.213741 2.267687 1.115761 0.000000 11 H 2.492453 3.506903 4.141595 2.188994 2.552649 12 H 4.309521 2.199884 2.607611 3.526229 4.244086 13 C 3.278152 2.881093 3.210879 2.459118 2.739595 14 H 4.235565 3.256015 3.250165 2.685055 2.484655 15 H 3.274329 3.911662 4.305136 3.438935 3.751062 16 C 3.828995 2.468974 2.685169 2.935099 3.363719 17 H 4.888194 2.726264 2.459988 3.352921 3.477287 18 H 4.039454 3.452387 3.726956 3.944433 4.440811 19 C 4.335825 1.505877 2.167447 2.394334 3.093492 20 C 3.609824 2.407935 3.096877 1.479580 2.055964 21 O 4.907961 2.505298 3.082229 3.572164 4.317560 22 O 4.587059 2.320324 2.837041 2.342996 2.819448 23 O 3.939161 3.597738 4.269543 2.527008 2.912013 11 12 13 14 15 11 H 0.000000 12 H 4.824525 0.000000 13 C 2.209304 3.497294 0.000000 14 H 2.558475 4.189119 1.118210 0.000000 15 H 2.510634 4.179560 1.120816 1.809273 0.000000 16 C 3.506594 2.221985 1.524744 2.179946 2.172512 17 H 4.219809 2.572327 2.181883 2.301410 2.904915 18 H 4.154598 2.547899 2.173527 2.926547 2.273869 19 C 4.369179 2.872434 4.262996 4.682576 5.230765 20 C 2.867178 4.380440 3.843409 4.101258 4.708646 21 O 5.411763 3.000937 5.209551 5.738490 6.102231 22 O 4.219651 4.152868 4.700454 4.954986 5.674571 23 O 3.211245 5.498499 4.704620 4.931284 5.437438 16 17 18 19 20 16 C 0.000000 17 H 1.115771 0.000000 18 H 1.120109 1.807480 0.000000 19 C 3.869153 4.163143 4.732794 0.000000 20 C 4.296413 4.756196 5.242542 2.259954 0.000000 21 O 4.578746 4.885887 5.271384 1.228310 3.321866 22 O 4.711170 4.999661 5.669834 1.370844 1.473369 23 O 5.355383 5.871042 6.252268 3.275853 1.194059 21 22 23 21 O 0.000000 22 O 2.251998 0.000000 23 O 4.178075 2.223474 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 1.095453 -0.702907 1.411529 2 6 0 1.132733 -1.267437 0.018826 3 6 0 1.040448 1.319953 0.141632 4 6 0 1.053202 0.640770 1.480506 5 1 0 1.108604 -1.365461 2.285510 6 1 0 1.076765 1.210717 2.409716 7 6 0 -0.092084 -0.738692 -0.753209 8 1 0 -0.015023 -0.990187 -1.845100 9 6 0 -0.151950 0.823002 -0.664274 10 1 0 -0.176807 1.266253 -1.687912 11 1 0 1.020716 2.435331 0.239577 12 1 0 1.139788 -2.383277 0.032490 13 6 0 2.306359 0.850962 -0.607726 14 1 0 2.307422 1.274503 -1.642620 15 1 0 3.209495 1.246267 -0.074521 16 6 0 2.374286 -0.671299 -0.662035 17 1 0 2.441539 -1.021718 -1.719214 18 1 0 3.290213 -1.025644 -0.123370 19 6 0 -1.440083 -1.145663 -0.219413 20 6 0 -1.497004 1.111361 -0.119448 21 8 0 -1.835966 -2.159715 0.349553 22 8 0 -2.294564 -0.091706 -0.414986 23 8 0 -2.160828 2.005536 0.311323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3482489 0.8549301 0.6639565 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 473.0120551484 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005902 0.001482 0.001169 Ang= -0.71 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) = -0.136928725953 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9971 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 -0.004048738 0.000254596 -0.001668788 2 6 -0.001460359 0.005569198 -0.007893782 3 6 -0.002734331 0.002916620 0.007683839 4 6 0.004411919 -0.005872341 0.001528471 5 1 0.003057853 -0.000148799 0.000418678 6 1 -0.001136151 0.003575987 -0.001854322 7 6 -0.001203232 0.004541770 0.016801240 8 1 -0.000278137 -0.007514939 -0.000232453 9 6 -0.003363137 -0.005313764 0.018323205 10 1 0.005035536 0.004813530 0.006315109 11 1 0.000851428 -0.000592613 0.000157341 12 1 0.002283905 0.000090556 0.000583986 13 6 -0.001727608 0.002856638 0.000286512 14 1 -0.000034943 0.000814704 -0.000397209 15 1 0.000168427 0.001060473 -0.001068288 16 6 -0.002293710 -0.000983364 -0.001532523 17 1 0.001679353 -0.000637883 -0.000490395 18 1 0.000862836 -0.000924830 -0.000177616 19 6 0.006325897 -0.030374999 0.007750953 20 6 0.045492812 -0.036220439 -0.017009885 21 8 0.008912738 0.015346898 0.000989891 22 8 -0.034929879 0.018855212 -0.011181882 23 8 -0.025872478 0.027887791 -0.017332081 ------------------------------------------------------------------- Cartesian Forces: Max 0.045492812 RMS 0.011789283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041125837 RMS 0.005254884 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 13 14 DE= -4.37D-02 DEPred=-4.61D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-01 DXNew= 4.9045D+00 2.6171D+00 Trust test= 9.49D-01 RLast= 8.72D-01 DXMaxT set to 2.92D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00301 0.00415 0.00445 0.00490 Eigenvalues --- 0.00690 0.01080 0.01534 0.02099 0.02262 Eigenvalues --- 0.02906 0.03130 0.03750 0.04189 0.04513 Eigenvalues --- 0.04539 0.04637 0.05044 0.05111 0.05173 Eigenvalues --- 0.05600 0.05870 0.06406 0.07435 0.07799 Eigenvalues --- 0.07974 0.08043 0.08382 0.08630 0.09312 Eigenvalues --- 0.10114 0.11165 0.12152 0.14355 0.15937 Eigenvalues --- 0.16300 0.17081 0.18580 0.23606 0.24854 Eigenvalues --- 0.25395 0.26971 0.27148 0.27554 0.27576 Eigenvalues --- 0.29506 0.29831 0.30451 0.31218 0.31446 Eigenvalues --- 0.31471 0.31538 0.31567 0.31581 0.31581 Eigenvalues --- 0.31582 0.31582 0.31623 0.35252 0.49044 Eigenvalues --- 0.71361 0.97742 1.25937 RFO step: Lambda=-2.05553987D-02 EMin= 8.68698509D-04 Quartic linear search produced a step of 0.22364. Iteration 1 RMS(Cart)= 0.04251513 RMS(Int)= 0.02024743 Iteration 2 RMS(Cart)= 0.01789990 RMS(Int)= 0.00542783 Iteration 3 RMS(Cart)= 0.00198792 RMS(Int)= 0.00507250 Iteration 4 RMS(Cart)= 0.00000865 RMS(Int)= 0.00507249 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00507249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84069 -0.00003 -0.00055 -0.00575 -0.00539 2.83530 R2 2.54378 -0.00065 0.00295 -0.03529 -0.03204 2.51174 R3 2.07267 -0.00170 -0.00011 -0.00445 -0.00456 2.06811 R4 2.91275 -0.00866 0.00531 -0.02773 -0.02030 2.89245 R5 2.10883 0.00054 -0.00224 0.00250 0.00025 2.10909 R6 2.90330 -0.00033 -0.00133 -0.00009 -0.00073 2.90257 R7 2.83713 -0.00024 -0.00189 -0.00071 -0.00327 2.83386 R8 2.87726 0.00249 0.00033 -0.02267 -0.02561 2.85165 R9 2.11620 -0.00087 0.00036 -0.00102 -0.00066 2.11554 R10 2.91779 -0.00282 0.00285 -0.00998 -0.00684 2.91095 R11 2.06043 0.00204 -0.00157 0.00425 0.00268 2.06311 R12 2.12240 -0.00076 -0.00089 -0.00132 -0.00221 2.12019 R13 2.95812 -0.00071 0.00149 0.01175 0.01087 2.96899 R14 2.84570 0.00947 -0.00038 -0.01175 -0.01579 2.82991 R15 2.10848 0.00703 -0.00164 0.00858 0.00694 2.11542 R16 2.79600 0.02533 0.00255 0.07398 0.07880 2.87480 R17 2.11311 0.00047 -0.00049 0.00135 0.00086 2.11397 R18 2.11803 -0.00073 0.00114 -0.00343 -0.00229 2.11574 R19 2.88135 0.00346 -0.00235 0.00724 0.00629 2.88764 R20 2.10850 0.00164 -0.00164 0.00424 0.00260 2.11110 R21 2.11670 -0.00007 0.00156 -0.00165 -0.00008 2.11662 R22 2.32117 -0.01621 0.00195 -0.04470 -0.04275 2.27842 R23 2.59052 0.02038 0.01677 0.08244 0.10333 2.69385 R24 2.78426 -0.01647 -0.11867 -0.29708 -0.41802 2.36624 R25 2.25644 0.04113 0.00151 0.04552 0.04703 2.30347 A1 2.00768 -0.00084 0.00071 0.00102 0.00273 2.01041 A2 2.10726 -0.00224 0.00232 -0.00144 0.00031 2.10757 A3 2.16823 0.00308 -0.00294 0.00045 -0.00304 2.16519 A4 1.89180 0.00095 -0.00377 0.00314 0.00065 1.89244 A5 1.94370 0.00030 0.00041 0.00214 0.00226 1.94596 A6 1.85970 0.00014 0.00216 -0.00071 0.00065 1.86035 A7 1.93281 -0.00098 0.00359 -0.00201 0.00095 1.93376 A8 1.86197 -0.00035 -0.00038 -0.00081 -0.00148 1.86049 A9 1.96958 0.00000 -0.00224 -0.00163 -0.00308 1.96650 A10 1.90818 -0.00233 0.00141 0.00056 0.00066 1.90885 A11 1.95275 0.00051 -0.00188 0.00248 0.00046 1.95320 A12 1.86339 0.00174 0.00002 0.00045 0.00134 1.86473 A13 1.93647 0.00114 0.00459 -0.00351 0.00283 1.93930 A14 1.86091 -0.00053 0.00044 -0.00161 -0.00291 1.85800 A15 1.93845 -0.00060 -0.00454 0.00159 -0.00259 1.93586 A16 1.98902 0.00106 -0.00091 0.00792 0.00637 1.99538 A17 2.17096 0.00280 -0.00485 0.00266 -0.00216 2.16880 A18 2.12200 -0.00382 0.00635 -0.00953 -0.00318 2.11882 A19 1.93437 -0.00054 0.00156 -0.00260 -0.00229 1.93208 A20 1.92215 0.00117 0.00136 -0.00408 -0.00710 1.91504 A21 2.02758 -0.00179 -0.00014 -0.01089 0.00133 2.02892 A22 1.85590 0.00082 -0.00349 0.00873 0.01101 1.86691 A23 1.92359 0.00060 0.00510 0.01095 0.00987 1.93346 A24 1.78774 0.00004 -0.00520 -0.00035 -0.01280 1.77494 A25 1.90259 -0.00019 -0.00205 0.00063 0.00433 1.90693 A26 1.95345 -0.00245 0.00821 -0.01783 -0.01010 1.94335 A27 2.04140 0.00258 0.00834 0.03501 0.03724 2.07864 A28 1.92310 0.00107 -0.00164 0.00330 -0.00372 1.91938 A29 1.82360 -0.00270 -0.00346 -0.03598 -0.04032 1.78328 A30 1.81332 0.00178 -0.01042 0.01370 0.00935 1.82267 A31 1.91229 0.00022 -0.00084 -0.00148 -0.00163 1.91066 A32 1.89930 -0.00013 0.00090 0.00046 0.00089 1.90019 A33 1.93592 -0.00198 0.00071 -0.00745 -0.00707 1.92885 A34 1.88171 -0.00047 0.00013 0.00072 0.00079 1.88251 A35 1.92319 0.00085 0.00058 0.00179 0.00192 1.92510 A36 1.91046 0.00156 -0.00150 0.00619 0.00531 1.91577 A37 1.91304 0.00104 0.00052 0.00072 0.00135 1.91439 A38 1.92489 -0.00113 0.00128 -0.00018 0.00045 1.92534 A39 1.90174 -0.00041 -0.00181 -0.00435 -0.00561 1.89613 A40 1.92835 0.00029 0.00129 0.00208 0.00386 1.93221 A41 1.91254 0.00019 -0.00173 0.00159 -0.00073 1.91182 A42 1.88285 -0.00001 0.00041 0.00005 0.00048 1.88333 A43 2.31287 0.00178 0.02677 0.02726 0.05883 2.37170 A44 1.87509 0.00423 -0.01859 0.04233 0.01294 1.88804 A45 2.09430 -0.00618 -0.00828 -0.07038 -0.07266 2.02164 A46 1.83289 0.00766 0.01337 0.11824 0.12035 1.95324 A47 2.47217 -0.00981 -0.08782 -0.09871 -0.18677 2.28540 A48 1.96372 0.00296 0.07414 0.00751 0.08073 2.04446 A49 1.83564 -0.00140 0.03538 0.06454 0.08610 1.92174 D1 -0.98521 -0.00056 -0.00149 0.00111 -0.00016 -0.98537 D2 -3.11561 -0.00017 -0.00371 0.00015 -0.00323 -3.11884 D3 1.01291 -0.00045 -0.00263 0.00132 -0.00124 1.01167 D4 2.16202 -0.00076 -0.00676 -0.00536 -0.01230 2.14972 D5 0.03162 -0.00036 -0.00898 -0.00631 -0.01537 0.01626 D6 -2.12304 -0.00064 -0.00790 -0.00514 -0.01338 -2.13642 D7 0.00806 -0.00097 0.00182 -0.00498 -0.00364 0.00443 D8 -3.08116 -0.00151 -0.00763 -0.02711 -0.03545 -3.11662 D9 -3.13939 -0.00078 0.00740 0.00174 0.00897 -3.13042 D10 0.05457 -0.00133 -0.00205 -0.02039 -0.02285 0.03172 D11 2.97287 0.00156 0.00013 0.01175 0.01328 2.98616 D12 0.92411 0.00015 0.00263 0.00511 0.00552 0.92963 D13 -1.09738 0.00040 0.00844 0.01553 0.02617 -1.07121 D14 -1.17327 0.00193 0.00046 0.01520 0.01713 -1.15614 D15 3.06115 0.00053 0.00296 0.00856 0.00937 3.07052 D16 1.03966 0.00078 0.00877 0.01899 0.03002 1.06968 D17 0.97624 0.00111 -0.00036 0.01147 0.01297 0.98921 D18 -1.07252 -0.00029 0.00214 0.00482 0.00521 -1.06732 D19 -3.09401 -0.00004 0.00795 0.01525 0.02585 -3.06816 D20 -0.97776 0.00002 0.00338 0.00564 0.00916 -0.96860 D21 -3.10457 -0.00029 0.00062 0.00269 0.00316 -3.10141 D22 1.11500 0.00063 0.00046 0.00537 0.00568 1.12068 D23 1.04052 0.00101 -0.00009 0.00852 0.00951 1.05003 D24 -1.08629 0.00069 -0.00285 0.00557 0.00350 -1.08278 D25 3.13328 0.00162 -0.00301 0.00825 0.00603 3.13931 D26 -3.11623 -0.00045 0.00275 0.00446 0.00780 -3.10843 D27 1.04014 -0.00076 -0.00001 0.00152 0.00180 1.04194 D28 -1.02347 0.00016 -0.00017 0.00419 0.00432 -1.01915 D29 1.00429 -0.00099 0.00150 -0.00329 -0.00381 1.00049 D30 -2.18802 -0.00024 0.01001 0.01854 0.02702 -2.16100 D31 -3.12659 -0.00084 0.00708 -0.00567 0.00059 -3.12600 D32 -0.03572 -0.00010 0.01558 0.01615 0.03142 -0.00430 D33 -1.00246 -0.00013 0.00029 -0.00191 -0.00144 -1.00390 D34 2.08841 0.00061 0.00879 0.01991 0.02938 2.11779 D35 -0.96391 0.00021 0.00020 0.01634 0.01581 -0.94810 D36 -3.09577 0.00061 -0.00170 0.02349 0.02416 -3.07161 D37 1.09854 -0.00174 -0.00029 -0.00686 -0.00897 1.08957 D38 -3.12582 0.00041 -0.00144 0.01518 0.01284 -3.11298 D39 1.02550 0.00081 -0.00334 0.02234 0.02119 1.04669 D40 -1.06337 -0.00154 -0.00193 -0.00802 -0.01194 -1.07531 D41 1.04444 0.00082 0.00115 0.01629 0.01618 1.06061 D42 -1.08743 0.00122 -0.00075 0.02344 0.02453 -1.06290 D43 3.10689 -0.00114 0.00066 -0.00691 -0.00861 3.09828 D44 3.07292 -0.00098 0.00216 -0.00444 -0.00286 3.07006 D45 -1.15678 -0.00151 0.00237 -0.00414 -0.00232 -1.15909 D46 0.94587 -0.00089 0.00153 -0.00081 0.00043 0.94630 D47 1.03455 0.00111 0.00032 -0.00451 -0.00285 1.03169 D48 3.08804 0.00059 0.00052 -0.00422 -0.00231 3.08572 D49 -1.09250 0.00120 -0.00031 -0.00088 0.00043 -1.09207 D50 -1.07712 0.00041 -0.00295 -0.00015 -0.00298 -1.08010 D51 0.97637 -0.00012 -0.00274 0.00015 -0.00244 0.97393 D52 3.07902 0.00050 -0.00358 0.00349 0.00031 3.07932 D53 0.01681 0.00079 -0.00309 -0.01104 -0.01237 0.00444 D54 2.16690 -0.00170 0.00473 -0.03074 -0.02453 2.14237 D55 -2.17804 -0.00055 -0.00984 -0.03143 -0.03476 -2.21280 D56 -2.08003 0.00030 -0.00365 -0.01085 -0.01219 -2.09223 D57 0.07005 -0.00219 0.00417 -0.03055 -0.02435 0.04570 D58 2.00830 -0.00104 -0.01040 -0.03124 -0.03458 1.97372 D59 2.18421 -0.00070 -0.00565 -0.02624 -0.02180 2.16241 D60 -1.94889 -0.00318 0.00217 -0.04593 -0.03395 -1.98284 D61 -0.01064 -0.00204 -0.01240 -0.04663 -0.04418 -0.05482 D62 -0.56925 -0.00148 -0.02362 -0.12396 -0.14606 -0.71531 D63 2.52458 -0.00584 -0.02729 -0.14608 -0.16856 2.35603 D64 1.64905 -0.00318 -0.01714 -0.12686 -0.13922 1.50983 D65 -1.54031 -0.00755 -0.02081 -0.14898 -0.16172 -1.70202 D66 -2.66481 -0.00200 -0.02156 -0.11279 -0.12921 -2.79402 D67 0.42902 -0.00636 -0.02523 -0.13491 -0.15170 0.27732 D68 -2.47980 0.00400 0.01487 0.13975 0.15993 -2.31987 D69 0.87256 -0.00314 -0.00806 -0.06849 -0.06595 0.80662 D70 -0.37511 0.00330 0.01477 0.13483 0.15684 -0.21828 D71 2.97725 -0.00385 -0.00816 -0.07341 -0.06904 2.90821 D72 1.64133 0.00413 0.00688 0.12972 0.14060 1.78192 D73 -1.28949 -0.00302 -0.01604 -0.07853 -0.08528 -1.37477 D74 0.02628 0.00031 -0.00248 -0.00607 -0.00758 0.01871 D75 2.15102 -0.00022 0.00027 -0.00447 -0.00360 2.14742 D76 -2.05986 0.00006 0.00050 -0.00216 -0.00110 -2.06095 D77 -2.09439 0.00079 -0.00228 -0.00045 -0.00212 -2.09651 D78 0.03035 0.00025 0.00047 0.00114 0.00185 0.03221 D79 2.10266 0.00054 0.00070 0.00346 0.00436 2.10702 D80 2.12230 -0.00009 -0.00188 -0.00618 -0.00752 2.11478 D81 -2.03615 -0.00062 0.00087 -0.00459 -0.00354 -2.03969 D82 0.03615 -0.00034 0.00110 -0.00227 -0.00104 0.03512 D83 -0.68589 0.00878 0.01747 0.20900 0.23607 -0.44982 D84 2.41506 0.00528 0.01511 0.19285 0.22240 2.63746 D85 0.66806 -0.01047 -0.01707 -0.22576 -0.25109 0.41698 D86 -2.61453 -0.00767 -0.02971 -0.10575 -0.09727 -2.71180 Item Value Threshold Converged? Maximum Force 0.041126 0.000450 NO RMS Force 0.005255 0.000300 NO Maximum Displacement 0.409979 0.001800 NO RMS Displacement 0.045118 0.001200 NO Predicted change in Energy=-2.740498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286974 0.043179 -0.100338 2 6 0 0.202576 -0.107425 -0.001902 3 6 0 -0.643117 2.332863 -0.122269 4 6 0 -1.726159 1.296289 -0.159347 5 1 0 -1.937889 -0.836224 -0.126032 6 1 0 -2.780106 1.576432 -0.210717 7 6 0 0.841384 0.612122 -1.192266 8 1 0 1.955827 0.663344 -1.073178 9 6 0 0.319006 2.092326 -1.259648 10 1 0 1.181863 2.804444 -1.220958 11 1 0 -1.058037 3.372013 -0.157985 12 1 0 0.504435 -1.181681 0.020255 13 6 0 0.151103 2.102189 1.177292 14 1 0 1.019211 2.806790 1.213847 15 1 0 -0.511208 2.327698 2.051364 16 6 0 0.638282 0.656089 1.257631 17 1 0 1.749284 0.619135 1.368655 18 1 0 0.185947 0.157597 2.152864 19 6 0 0.475277 0.098851 -2.550607 20 6 0 -0.188237 2.188699 -2.690626 21 8 0 0.317735 -0.985991 -3.052584 22 8 0 0.187498 1.217520 -3.385998 23 8 0 -0.887287 3.025401 -3.235685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500377 0.000000 3 C 2.378589 2.585477 0.000000 4 C 1.329155 2.390653 1.499613 0.000000 5 H 1.094395 2.264542 3.423384 2.143258 0.000000 6 H 2.143010 3.431526 2.268641 1.091752 2.556836 7 C 2.458843 1.530617 2.511889 2.850839 3.310426 8 H 3.441915 2.194448 3.232032 3.846131 4.278647 9 C 2.849943 2.536609 1.509029 2.455002 3.867178 10 H 3.869823 3.305160 2.181756 3.443565 4.917945 11 H 3.337195 3.704051 1.119494 2.180600 4.299351 12 H 2.173469 1.116080 3.699893 3.338883 2.470969 13 C 2.817787 2.505103 1.540407 2.441350 3.833643 14 H 3.831856 3.261532 2.184754 3.421159 4.879679 15 H 3.232748 3.264233 2.177638 2.725280 4.097179 16 C 2.434409 1.535974 2.521443 2.829887 3.283014 17 H 3.421772 2.190575 3.298985 3.856427 4.236438 18 H 2.694347 2.171067 3.255051 3.209219 3.269821 19 C 3.018683 2.571539 3.484027 3.463857 3.546309 20 C 3.538372 3.557268 2.612309 3.093376 4.334580 21 O 3.514262 3.176760 4.530428 4.213921 3.697970 22 O 3.787969 3.634255 3.547653 3.752275 4.400286 23 O 4.345549 4.632467 3.198842 3.627312 5.068122 6 7 8 9 10 6 H 0.000000 7 C 3.874083 0.000000 8 H 4.899656 1.121958 0.000000 9 C 3.312234 1.571122 2.180813 0.000000 10 H 4.269169 2.218789 2.281484 1.119434 0.000000 11 H 2.488455 3.506356 4.154256 2.178877 2.543462 12 H 4.295200 2.191226 2.589643 3.520179 4.229505 13 C 3.285571 2.882983 3.223650 2.442737 2.703188 14 H 4.240044 3.261529 3.271406 2.668132 2.440233 15 H 3.290791 3.910734 4.314986 3.421616 3.715086 16 C 3.832552 2.458694 2.677433 2.915717 3.324802 17 H 4.891442 2.717103 2.450951 3.335261 3.435642 18 H 4.049330 3.438908 3.714243 3.925063 4.402309 19 C 4.272687 1.497522 2.166443 2.380113 3.096363 20 C 3.639039 2.406407 3.088666 1.521276 2.101486 21 O 4.923296 2.507779 3.053146 3.562395 4.297554 22 O 4.360952 2.367812 2.963652 2.303030 2.862602 23 O 3.851325 3.603856 4.282411 2.496095 2.896434 11 12 13 14 15 11 H 0.000000 12 H 4.817594 0.000000 13 C 2.203959 3.499626 0.000000 14 H 2.552717 4.194944 1.118664 0.000000 15 H 2.504164 4.180033 1.119604 1.809184 0.000000 16 C 3.501101 2.219552 1.528072 2.184614 2.178444 17 H 4.217821 2.571142 2.188664 2.311451 2.914636 18 H 4.149697 2.538331 2.175866 2.931604 2.281593 19 C 4.334660 2.872271 4.244488 4.669038 5.207595 20 C 2.927637 4.380426 3.883739 4.133387 4.755008 21 O 5.409589 3.084719 5.239893 5.751495 6.141496 22 O 4.075937 4.178417 4.648395 4.937216 5.593352 23 O 3.101860 5.498870 4.626547 4.845706 5.346130 16 17 18 19 20 16 C 0.000000 17 H 1.117147 0.000000 18 H 1.120065 1.808874 0.000000 19 C 3.852241 4.153842 4.712728 0.000000 20 C 4.315178 4.763957 5.265433 2.197116 0.000000 21 O 4.623541 4.916617 5.331215 1.205688 3.235070 22 O 4.699117 5.040235 5.639365 1.425523 1.252161 23 O 5.303856 5.825939 6.197789 3.300092 1.218946 21 22 23 21 O 0.000000 22 O 2.232395 0.000000 23 O 4.192477 2.108599 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 1.078584 -0.695121 1.417912 2 6 0 1.143527 -1.271242 0.034077 3 6 0 1.018732 1.309114 0.138403 4 6 0 1.017415 0.631349 1.476114 5 1 0 1.076939 -1.347852 2.296343 6 1 0 0.988008 1.205149 2.404452 7 6 0 -0.068613 -0.771288 -0.755576 8 1 0 0.023769 -1.045356 -1.839615 9 6 0 -0.138462 0.796622 -0.683439 10 1 0 -0.127133 1.227797 -1.716440 11 1 0 0.982411 2.423853 0.234857 12 1 0 1.169296 -2.386803 0.056312 13 6 0 2.301528 0.861428 -0.587453 14 1 0 2.310675 1.283879 -1.623243 15 1 0 3.188614 1.271816 -0.041401 16 6 0 2.384816 -0.663596 -0.636136 17 1 0 2.470096 -1.021069 -1.691104 18 1 0 3.295342 -1.006927 -0.081510 19 6 0 -1.412805 -1.159927 -0.222022 20 6 0 -1.558030 1.032148 -0.189844 21 8 0 -1.900111 -2.153729 0.256070 22 8 0 -2.252317 -0.008166 -0.249990 23 8 0 -2.094842 2.034219 0.250063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3627489 0.8655608 0.6680594 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 474.9968271383 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001339 0.003901 0.002162 Ang= 0.53 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) = -0.124740904836 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9974 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 0.000688324 -0.021223108 -0.001743871 2 6 -0.000722733 -0.000774326 -0.003159080 3 6 -0.006762448 0.006870363 0.007445532 4 6 -0.007533166 0.015271790 -0.000413774 5 1 0.002190912 -0.002653690 0.000988520 6 1 -0.001210894 0.004136099 -0.000931385 7 6 0.002553238 0.016304530 0.008414975 8 1 0.000522033 -0.006828024 -0.001216786 9 6 0.013135043 -0.004195571 -0.000128304 10 1 0.001706283 0.002580313 0.005279223 11 1 0.000268921 0.000122109 -0.000429713 12 1 0.002078453 -0.000430777 0.001198456 13 6 0.000508700 0.000309480 0.002156145 14 1 -0.000017094 0.000310669 0.000048379 15 1 0.000179807 0.000597020 -0.000248923 16 6 -0.001624030 0.000757903 0.000673018 17 1 0.000601591 -0.000173645 -0.000546944 18 1 0.000982241 -0.000725902 0.000071909 19 6 0.009668368 -0.003575614 0.009617172 20 6 -0.053735921 0.141110202 0.109987253 21 8 0.002119829 -0.015388116 -0.011277205 22 8 0.052443835 -0.168686512 -0.117456676 23 8 -0.018041291 0.036284806 -0.008327920 ------------------------------------------------------------------- Cartesian Forces: Max 0.168686512 RMS 0.034839094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197368017 RMS 0.017237964 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 1.22D-02 DEPred=-2.74D-02 R=-4.45D-01 Trust test=-4.45D-01 RLast= 8.32D-01 DXMaxT set to 1.46D+00 ITU= -1 1 0 0 1 1 1 1 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 -0.55788. Iteration 1 RMS(Cart)= 0.02468939 RMS(Int)= 0.00308985 Iteration 2 RMS(Cart)= 0.00257581 RMS(Int)= 0.00108616 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00108600 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00108600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83530 0.00390 0.00301 0.00000 0.00281 2.83811 R2 2.51174 0.02325 0.01787 0.00000 0.01782 2.52955 R3 2.06811 0.00081 0.00255 0.00000 0.00255 2.07065 R4 2.89245 0.00500 0.01132 0.00000 0.01091 2.90336 R5 2.10909 0.00100 -0.00014 0.00000 -0.00014 2.10894 R6 2.90257 0.00187 0.00041 0.00000 0.00028 2.90285 R7 2.83386 0.00329 0.00183 0.00000 0.00198 2.83583 R8 2.85165 0.00751 0.01429 0.00000 0.01494 2.86659 R9 2.11554 0.00003 0.00037 0.00000 0.00037 2.11591 R10 2.91095 -0.00045 0.00382 0.00000 0.00373 2.91468 R11 2.06311 0.00227 -0.00150 0.00000 -0.00150 2.06162 R12 2.12019 0.00008 0.00123 0.00000 0.00123 2.12143 R13 2.96899 0.02215 -0.00606 0.00000 -0.00572 2.96327 R14 2.82991 0.02329 0.00881 0.00000 0.00974 2.83964 R15 2.11542 0.00314 -0.00387 0.00000 -0.00387 2.11155 R16 2.87480 0.00592 -0.04396 0.00000 -0.04475 2.83005 R17 2.11397 0.00018 -0.00048 0.00000 -0.00048 2.11349 R18 2.11574 -0.00018 0.00128 0.00000 0.00128 2.11702 R19 2.88764 -0.00074 -0.00351 0.00000 -0.00380 2.88384 R20 2.11110 0.00055 -0.00145 0.00000 -0.00145 2.10965 R21 2.11662 -0.00002 0.00005 0.00000 0.00005 2.11666 R22 2.27842 0.01826 0.02385 0.00000 0.02385 2.30227 R23 2.69385 0.00452 -0.05765 0.00000 -0.05861 2.63524 R24 2.36624 0.19737 0.23321 0.00000 0.23404 2.60028 R25 2.30347 0.03898 -0.02624 0.00000 -0.02624 2.27724 A1 2.01041 -0.00333 -0.00152 0.00000 -0.00174 2.00866 A2 2.10757 -0.00187 -0.00017 0.00000 -0.00005 2.10751 A3 2.16519 0.00521 0.00170 0.00000 0.00182 2.16701 A4 1.89244 0.00274 -0.00036 0.00000 -0.00062 1.89182 A5 1.94596 0.00087 -0.00126 0.00000 -0.00119 1.94477 A6 1.86035 -0.00138 -0.00036 0.00000 -0.00020 1.86015 A7 1.93376 -0.00383 -0.00053 0.00000 -0.00040 1.93336 A8 1.86049 0.00364 0.00082 0.00000 0.00089 1.86138 A9 1.96650 -0.00167 0.00172 0.00000 0.00155 1.96805 A10 1.90885 -0.00218 -0.00037 0.00000 -0.00012 1.90873 A11 1.95320 0.00051 -0.00025 0.00000 -0.00024 1.95296 A12 1.86473 0.00139 -0.00075 0.00000 -0.00091 1.86381 A13 1.93930 0.00009 -0.00158 0.00000 -0.00191 1.93738 A14 1.85800 0.00139 0.00162 0.00000 0.00196 1.85996 A15 1.93586 -0.00113 0.00144 0.00000 0.00137 1.93723 A16 1.99538 -0.00167 -0.00355 0.00000 -0.00342 1.99197 A17 2.16880 0.00464 0.00121 0.00000 0.00119 2.16998 A18 2.11882 -0.00301 0.00177 0.00000 0.00177 2.12059 A19 1.93208 0.00434 0.00128 0.00000 0.00157 1.93364 A20 1.91504 -0.00726 0.00396 0.00000 0.00483 1.91987 A21 2.02892 -0.01190 -0.00074 0.00000 -0.00336 2.02556 A22 1.86691 -0.00084 -0.00614 0.00000 -0.00739 1.85952 A23 1.93346 -0.00628 -0.00551 0.00000 -0.00426 1.92920 A24 1.77494 0.02386 0.00714 0.00000 0.00878 1.78372 A25 1.90693 0.00253 -0.00242 0.00000 -0.00353 1.90339 A26 1.94335 0.00163 0.00564 0.00000 0.00574 1.94909 A27 2.07864 -0.01616 -0.02077 0.00000 -0.01948 2.05916 A28 1.91938 -0.00455 0.00207 0.00000 0.00315 1.92253 A29 1.78328 0.01240 0.02250 0.00000 0.02255 1.80582 A30 1.82267 0.00487 -0.00522 0.00000 -0.00646 1.81621 A31 1.91066 0.00026 0.00091 0.00000 0.00078 1.91144 A32 1.90019 -0.00071 -0.00049 0.00000 -0.00039 1.89980 A33 1.92885 0.00029 0.00394 0.00000 0.00399 1.93284 A34 1.88251 -0.00014 -0.00044 0.00000 -0.00043 1.88207 A35 1.92510 -0.00101 -0.00107 0.00000 -0.00098 1.92413 A36 1.91577 0.00130 -0.00296 0.00000 -0.00307 1.91269 A37 1.91439 0.00470 -0.00075 0.00000 -0.00076 1.91363 A38 1.92534 -0.00239 -0.00025 0.00000 -0.00012 1.92522 A39 1.89613 -0.00093 0.00313 0.00000 0.00301 1.89914 A40 1.93221 -0.00143 -0.00215 0.00000 -0.00227 1.92994 A41 1.91182 -0.00059 0.00040 0.00000 0.00053 1.91234 A42 1.88333 0.00056 -0.00027 0.00000 -0.00027 1.88306 A43 2.37170 -0.00253 -0.03282 0.00000 -0.03402 2.33768 A44 1.88804 0.01047 -0.00722 0.00000 -0.00458 1.88345 A45 2.02164 -0.00772 0.04053 0.00000 0.03910 2.06074 A46 1.95324 -0.02334 -0.06714 0.00000 -0.06456 1.88868 A47 2.28540 -0.00272 0.10420 0.00000 0.10525 2.39065 A48 2.04446 0.02603 -0.04504 0.00000 -0.04496 1.99950 A49 1.92174 -0.02221 -0.04804 0.00000 -0.04472 1.87702 D1 -0.98537 -0.00656 0.00009 0.00000 0.00004 -0.98533 D2 -3.11884 -0.00417 0.00180 0.00000 0.00172 -3.11711 D3 1.01167 -0.00172 0.00069 0.00000 0.00068 1.01235 D4 2.14972 -0.00407 0.00686 0.00000 0.00690 2.15661 D5 0.01626 -0.00168 0.00857 0.00000 0.00858 0.02483 D6 -2.13642 0.00077 0.00746 0.00000 0.00753 -2.12889 D7 0.00443 -0.00159 0.00203 0.00000 0.00211 0.00654 D8 -3.11662 0.00055 0.01978 0.00000 0.01994 -3.09667 D9 -3.13042 -0.00414 -0.00500 0.00000 -0.00499 -3.13542 D10 0.03172 -0.00200 0.01275 0.00000 0.01284 0.04455 D11 2.98616 0.00300 -0.00741 0.00000 -0.00773 2.97843 D12 0.92963 0.00588 -0.00308 0.00000 -0.00258 0.92706 D13 -1.07121 -0.01205 -0.01460 0.00000 -0.01513 -1.08634 D14 -1.15614 0.00345 -0.00956 0.00000 -0.00988 -1.16602 D15 3.07052 0.00634 -0.00523 0.00000 -0.00473 3.06579 D16 1.06968 -0.01159 -0.01675 0.00000 -0.01728 1.05239 D17 0.98921 0.00146 -0.00723 0.00000 -0.00764 0.98157 D18 -1.06732 0.00434 -0.00290 0.00000 -0.00249 -1.06981 D19 -3.06816 -0.01359 -0.01442 0.00000 -0.01505 -3.08320 D20 -0.96860 -0.00223 -0.00511 0.00000 -0.00515 -0.97375 D21 -3.10141 -0.00198 -0.00176 0.00000 -0.00173 -3.10315 D22 1.12068 -0.00073 -0.00317 0.00000 -0.00314 1.11754 D23 1.05003 0.00199 -0.00530 0.00000 -0.00554 1.04449 D24 -1.08278 0.00223 -0.00195 0.00000 -0.00212 -1.08490 D25 3.13931 0.00349 -0.00336 0.00000 -0.00353 3.13578 D26 -3.10843 -0.00133 -0.00435 0.00000 -0.00448 -3.11291 D27 1.04194 -0.00109 -0.00100 0.00000 -0.00106 1.04087 D28 -1.01915 0.00017 -0.00241 0.00000 -0.00247 -1.02162 D29 1.00049 0.00272 0.00212 0.00000 0.00252 1.00300 D30 -2.16100 0.00075 -0.01507 0.00000 -0.01476 -2.17576 D31 -3.12600 0.00162 -0.00033 0.00000 -0.00019 -3.12618 D32 -0.00430 -0.00035 -0.01753 0.00000 -0.01746 -0.02176 D33 -1.00390 0.00145 0.00081 0.00000 0.00076 -1.00314 D34 2.11779 -0.00053 -0.01639 0.00000 -0.01651 2.10128 D35 -0.94810 -0.00325 -0.00882 0.00000 -0.00864 -0.95674 D36 -3.07161 -0.00030 -0.01348 0.00000 -0.01396 -3.08557 D37 1.08957 0.00438 0.00500 0.00000 0.00531 1.09488 D38 -3.11298 -0.00242 -0.00716 0.00000 -0.00694 -3.11992 D39 1.04669 0.00053 -0.01182 0.00000 -0.01226 1.03443 D40 -1.07531 0.00521 0.00666 0.00000 0.00701 -1.06830 D41 1.06061 -0.00196 -0.00903 0.00000 -0.00873 1.05188 D42 -1.06290 0.00099 -0.01368 0.00000 -0.01405 -1.07695 D43 3.09828 0.00567 0.00480 0.00000 0.00521 3.10350 D44 3.07006 -0.00007 0.00159 0.00000 0.00170 3.07176 D45 -1.15909 -0.00051 0.00129 0.00000 0.00140 -1.15770 D46 0.94630 0.00082 -0.00024 0.00000 -0.00018 0.94612 D47 1.03169 0.00108 0.00159 0.00000 0.00133 1.03302 D48 3.08572 0.00065 0.00129 0.00000 0.00102 3.08675 D49 -1.09207 0.00198 -0.00024 0.00000 -0.00055 -1.09262 D50 -1.08010 0.00076 0.00166 0.00000 0.00164 -1.07846 D51 0.97393 0.00033 0.00136 0.00000 0.00134 0.97527 D52 3.07932 0.00166 -0.00017 0.00000 -0.00024 3.07908 D53 0.00444 -0.00046 0.00690 0.00000 0.00650 0.01094 D54 2.14237 0.00028 0.01368 0.00000 0.01338 2.15575 D55 -2.21280 0.00991 0.01939 0.00000 0.01800 -2.19480 D56 -2.09223 -0.00110 0.00680 0.00000 0.00630 -2.08593 D57 0.04570 -0.00036 0.01358 0.00000 0.01318 0.05888 D58 1.97372 0.00926 0.01929 0.00000 0.01780 1.99152 D59 2.16241 -0.00434 0.01216 0.00000 0.01002 2.17243 D60 -1.98284 -0.00360 0.01894 0.00000 0.01689 -1.96595 D61 -0.05482 0.00602 0.02465 0.00000 0.02151 -0.03331 D62 -0.71531 0.00375 0.08149 0.00000 0.08106 -0.63425 D63 2.35603 0.00799 0.09403 0.00000 0.09306 2.44909 D64 1.50983 -0.00607 0.07767 0.00000 0.07655 1.58638 D65 -1.70202 -0.00183 0.09022 0.00000 0.08855 -1.61347 D66 -2.79402 0.00253 0.07208 0.00000 0.07087 -2.72315 D67 0.27732 0.00677 0.08463 0.00000 0.08287 0.36019 D68 -2.31987 0.00057 -0.08922 0.00000 -0.09071 -2.41058 D69 0.80662 -0.00096 0.03679 0.00000 0.03491 0.84152 D70 -0.21828 0.00406 -0.08750 0.00000 -0.08936 -0.30764 D71 2.90821 0.00254 0.03852 0.00000 0.03625 2.94447 D72 1.78192 0.00556 -0.07844 0.00000 -0.07960 1.70232 D73 -1.37477 0.00404 0.04758 0.00000 0.04602 -1.32876 D74 0.01871 0.00094 0.00423 0.00000 0.00403 0.02273 D75 2.14742 0.00015 0.00201 0.00000 0.00188 2.14930 D76 -2.06095 -0.00041 0.00061 0.00000 0.00049 -2.06047 D77 -2.09651 0.00109 0.00118 0.00000 0.00106 -2.09544 D78 0.03221 0.00030 -0.00103 0.00000 -0.00108 0.03113 D79 2.10702 -0.00026 -0.00243 0.00000 -0.00247 2.10454 D80 2.11478 0.00108 0.00419 0.00000 0.00409 2.11886 D81 -2.03969 0.00028 0.00198 0.00000 0.00194 -2.03775 D82 0.03512 -0.00028 0.00058 0.00000 0.00055 0.03566 D83 -0.44982 0.00826 -0.13170 0.00000 -0.13415 -0.58397 D84 2.63746 0.01160 -0.12407 0.00000 -0.12737 2.51009 D85 0.41698 -0.00707 0.14008 0.00000 0.14226 0.55923 D86 -2.71180 -0.00558 0.05426 0.00000 0.04660 -2.66520 Item Value Threshold Converged? Maximum Force 0.197368 0.000450 NO RMS Force 0.017238 0.000300 NO Maximum Displacement 0.220265 0.001800 NO RMS Displacement 0.025268 0.001200 NO Predicted change in Energy=-1.536951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290230 0.040910 -0.101592 2 6 0 0.201473 -0.106099 -0.007746 3 6 0 -0.647749 2.337280 -0.113990 4 6 0 -1.734134 1.302733 -0.152151 5 1 0 -1.939810 -0.841230 -0.124547 6 1 0 -2.787935 1.583545 -0.181198 7 6 0 0.836685 0.625527 -1.200107 8 1 0 1.951301 0.687590 -1.081650 9 6 0 0.311713 2.101705 -1.265090 10 1 0 1.169842 2.816924 -1.240047 11 1 0 -1.060691 3.377658 -0.142217 12 1 0 0.505306 -1.179870 0.005281 13 6 0 0.152514 2.095336 1.182154 14 1 0 1.021756 2.797996 1.221267 15 1 0 -0.506525 2.315579 2.060896 16 6 0 0.637810 0.650380 1.255989 17 1 0 1.748276 0.614505 1.364991 18 1 0 0.187842 0.148746 2.150691 19 6 0 0.479765 0.101314 -2.562399 20 6 0 -0.221059 2.221309 -2.659595 21 8 0 0.278160 -1.012277 -3.013559 22 8 0 0.304057 1.194512 -3.410161 23 8 0 -0.887954 3.007583 -3.283453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501865 0.000000 3 C 2.384586 2.588931 0.000000 4 C 1.338583 2.398382 1.500659 0.000000 5 H 1.095743 2.266970 3.431102 2.153983 0.000000 6 H 2.151552 3.438247 2.270028 1.090960 2.569448 7 C 2.464200 1.536390 2.512627 2.857609 3.319206 8 H 3.447642 2.201162 3.226903 3.850299 4.288832 9 C 2.857766 2.543122 1.516936 2.462211 3.876991 10 H 3.879985 3.316680 2.191278 3.450995 4.929134 11 H 3.344880 3.707789 1.119689 2.181498 4.309544 12 H 2.173862 1.116005 3.703255 3.347117 2.471866 13 C 2.819606 2.502913 1.542383 2.442955 3.835193 14 H 3.833635 3.258390 2.186873 3.423013 4.881194 15 H 3.234913 3.262677 2.179574 2.725886 4.098281 16 C 2.435533 1.536123 2.524903 2.834527 3.282515 17 H 3.422338 2.190040 3.300950 3.860383 4.235548 18 H 2.696128 2.173472 3.258323 3.213839 3.268587 19 C 3.031848 2.578123 3.502219 3.486267 3.561721 20 C 3.527130 3.553543 2.583722 3.069276 4.331249 21 O 3.471110 3.140375 4.525963 4.194789 3.646236 22 O 3.849568 3.643973 3.616157 3.844550 4.469278 23 O 4.368891 4.648884 3.248461 3.664367 5.089052 6 7 8 9 10 6 H 0.000000 7 C 3.885079 0.000000 8 H 4.906517 1.122610 0.000000 9 C 3.324324 1.568095 2.172929 0.000000 10 H 4.278595 2.216937 2.273726 1.117385 0.000000 11 H 2.490728 3.506193 4.146215 2.184581 2.548515 12 H 4.303100 2.195957 2.599948 3.524210 4.238727 13 C 3.281295 2.881596 3.215928 2.452426 2.724464 14 H 4.237398 3.258362 3.259033 2.677864 2.465837 15 H 3.281416 3.910835 4.308928 3.431828 3.736011 16 C 3.830409 2.464259 2.681641 2.927204 3.347710 17 H 4.889473 2.722287 2.456138 3.345565 3.459979 18 H 4.043712 3.446181 3.721313 3.936617 4.424997 19 C 4.306389 1.502675 2.168353 2.390150 3.098283 20 C 3.624644 2.407374 3.092143 1.497596 2.074724 21 O 4.915435 2.506584 3.069401 3.571436 4.313145 22 O 4.487533 2.343454 2.896954 2.329031 2.844503 23 O 3.906634 3.604012 4.276876 2.516665 2.906265 11 12 13 14 15 11 H 0.000000 12 H 4.821323 0.000000 13 C 2.206848 3.498066 0.000000 14 H 2.555716 4.191510 1.118411 0.000000 15 H 2.507752 4.179416 1.120280 1.809240 0.000000 16 C 3.503988 2.220730 1.526061 2.181943 2.174918 17 H 4.218647 2.571686 2.184661 2.305671 2.908963 18 H 4.152365 2.543380 2.174517 2.928783 2.277142 19 C 4.354849 2.869680 4.254985 4.677818 5.220210 20 C 2.894705 4.381459 3.861925 4.115610 4.730055 21 O 5.413747 3.032009 5.222744 5.744987 6.118861 22 O 4.160302 4.164545 4.682286 4.953420 5.643252 23 O 3.167673 5.503789 4.675084 4.897286 5.402446 16 17 18 19 20 16 C 0.000000 17 H 1.116379 0.000000 18 H 1.120089 1.808096 0.000000 19 C 3.860898 4.158951 4.722360 0.000000 20 C 4.305493 4.759978 5.253719 2.234945 0.000000 21 O 4.595957 4.896873 5.293922 1.218308 3.290986 22 O 4.709609 5.022375 5.659523 1.394509 1.376011 23 O 5.337686 5.855301 6.233795 3.291956 1.205062 21 22 23 21 O 0.000000 22 O 2.242294 0.000000 23 O 4.194274 2.173515 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 1.088120 -0.700973 1.413047 2 6 0 1.138877 -1.267578 0.023090 3 6 0 1.030187 1.316298 0.142807 4 6 0 1.036455 0.634943 1.479853 5 1 0 1.094747 -1.360958 2.287705 6 1 0 1.035803 1.204896 2.410094 7 6 0 -0.080286 -0.750665 -0.755971 8 1 0 0.003982 -1.009169 -1.845158 9 6 0 -0.146391 0.813795 -0.672209 10 1 0 -0.155272 1.254263 -1.699077 11 1 0 1.002448 2.431203 0.242425 12 1 0 1.155076 -2.383366 0.038003 13 6 0 2.304439 0.859041 -0.596207 14 1 0 2.309430 1.284335 -1.630588 15 1 0 3.199967 1.260412 -0.055875 16 6 0 2.380222 -0.664146 -0.651156 17 1 0 2.456286 -1.015348 -1.708121 18 1 0 3.293694 -1.014255 -0.105636 19 6 0 -1.425177 -1.154417 -0.220916 20 6 0 -1.525573 1.077189 -0.151369 21 8 0 -1.857317 -2.165161 0.304371 22 8 0 -2.279745 -0.058605 -0.337390 23 8 0 -2.138113 2.019649 0.283070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3530645 0.8595479 0.6648888 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 473.7568022507 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000116 0.001808 0.000205 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001462 -0.002079 -0.001968 Ang= -0.37 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) = -0.144736610208 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 -0.002084122 -0.008997206 -0.001748546 2 6 -0.001015260 0.002820075 -0.005683731 3 6 -0.004441778 0.004680490 0.007243836 4 6 -0.000794563 0.003344410 0.000718509 5 1 0.002677587 -0.001244659 0.000673240 6 1 -0.001156963 0.003822868 -0.001454410 7 6 0.000640044 0.009609974 0.012143808 8 1 0.000065717 -0.007294684 -0.000699707 9 6 0.002658521 -0.004779169 0.008683763 10 1 0.003586675 0.003739189 0.006025774 11 1 0.000579645 -0.000287234 -0.000079999 12 1 0.002199004 -0.000153295 0.000832000 13 6 -0.000724711 0.001808251 0.001029740 14 1 -0.000017396 0.000591756 -0.000192623 15 1 0.000161232 0.000873147 -0.000715600 16 6 -0.001971684 -0.000292974 -0.000504503 17 1 0.001208798 -0.000449685 -0.000518043 18 1 0.000920039 -0.000827619 -0.000049180 19 6 0.007857557 -0.014885968 0.007212998 20 6 0.011068175 0.007639079 0.015999719 21 8 0.005520568 0.001744559 -0.003790375 22 8 -0.005758744 -0.030736775 -0.033075605 23 8 -0.021178342 0.029275467 -0.012051067 ------------------------------------------------------------------- Cartesian Forces: Max 0.033075605 RMS 0.008587787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038902713 RMS 0.005318349 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00328 0.00417 0.00451 0.00500 Eigenvalues --- 0.00697 0.00914 0.01076 0.02102 0.02582 Eigenvalues --- 0.02863 0.03672 0.03959 0.04386 0.04521 Eigenvalues --- 0.04639 0.04921 0.05112 0.05151 0.05577 Eigenvalues --- 0.05734 0.06035 0.07241 0.07665 0.07889 Eigenvalues --- 0.07919 0.08053 0.08463 0.09091 0.09406 Eigenvalues --- 0.10644 0.11893 0.13438 0.15602 0.16069 Eigenvalues --- 0.16866 0.17630 0.18971 0.23479 0.24975 Eigenvalues --- 0.26481 0.27058 0.27129 0.27556 0.27850 Eigenvalues --- 0.29379 0.29832 0.31168 0.31297 0.31439 Eigenvalues --- 0.31513 0.31555 0.31567 0.31581 0.31581 Eigenvalues --- 0.31582 0.31582 0.32448 0.34809 0.49164 Eigenvalues --- 0.63163 0.98140 1.09529 RFO step: Lambda=-3.13952997D-02 EMin= 2.44450991D-03 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.05881501 RMS(Int)= 0.00763120 Iteration 2 RMS(Cart)= 0.00525589 RMS(Int)= 0.00303056 Iteration 3 RMS(Cart)= 0.00014593 RMS(Int)= 0.00302836 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00302836 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00302836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 0.00171 0.00000 -0.00447 -0.00402 2.83409 R2 2.52955 0.00932 -0.00001 0.01420 0.01542 2.54498 R3 2.07065 -0.00060 0.00000 -0.02535 -0.02535 2.04530 R4 2.90336 -0.00304 0.00000 -0.09921 -0.09988 2.80347 R5 2.10894 0.00076 0.00000 -0.00363 -0.00363 2.10531 R6 2.90285 0.00072 0.00000 -0.00894 -0.00876 2.89410 R7 2.83583 0.00101 0.00000 -0.01231 -0.01175 2.82408 R8 2.86659 0.00457 0.00000 0.07193 0.07063 2.93722 R9 2.11591 -0.00048 0.00000 -0.00986 -0.00986 2.10604 R10 2.91468 -0.00133 0.00000 -0.02402 -0.02309 2.89159 R11 2.06162 0.00214 0.00000 0.01073 0.01073 2.07235 R12 2.12143 -0.00041 0.00000 -0.01186 -0.01186 2.10956 R13 2.96327 0.00458 0.00000 -0.05864 -0.06299 2.90028 R14 2.83964 0.01164 0.00000 0.10809 0.10676 2.94641 R15 2.11155 0.00528 0.00000 0.07888 0.07888 2.19044 R16 2.83005 0.01653 0.00002 0.16316 0.16370 2.99375 R17 2.11349 0.00035 0.00000 0.00505 0.00505 2.11854 R18 2.11702 -0.00048 0.00000 -0.00332 -0.00332 2.11370 R19 2.88384 0.00245 0.00000 0.03308 0.03472 2.91856 R20 2.10965 0.00117 0.00000 0.01364 0.01364 2.12329 R21 2.11666 -0.00004 0.00000 0.00378 0.00378 2.12044 R22 2.30227 -0.00110 -0.00001 -0.02374 -0.02375 2.27852 R23 2.63524 0.01263 0.00002 0.07468 0.07607 2.71131 R24 2.60028 0.03890 -0.00008 0.14723 0.14822 2.74850 R25 2.27724 0.03706 0.00001 0.07233 0.07234 2.34957 A1 2.00866 -0.00184 0.00000 -0.01933 -0.01915 1.98952 A2 2.10751 -0.00211 0.00000 -0.05170 -0.05222 2.05529 A3 2.16701 0.00395 0.00000 0.07102 0.07031 2.23731 A4 1.89182 0.00157 0.00000 0.02217 0.02187 1.91369 A5 1.94477 0.00016 0.00000 0.02260 0.02309 1.96786 A6 1.86015 -0.00013 0.00000 0.01137 0.01086 1.87101 A7 1.93336 -0.00155 0.00000 -0.04254 -0.04233 1.89103 A8 1.86138 0.00040 0.00000 -0.00115 -0.00220 1.85919 A9 1.96805 -0.00032 0.00000 -0.01021 -0.01018 1.95787 A10 1.90873 -0.00206 0.00000 -0.04437 -0.04429 1.86444 A11 1.95296 0.00020 0.00000 0.02318 0.02245 1.97541 A12 1.86381 0.00178 0.00000 0.03648 0.03574 1.89955 A13 1.93738 0.00105 0.00000 -0.00380 -0.00284 1.93455 A14 1.85996 -0.00051 0.00000 -0.01869 -0.01932 1.84064 A15 1.93723 -0.00050 0.00000 0.00589 0.00549 1.94272 A16 1.99197 -0.00021 0.00000 0.00902 0.00958 2.00155 A17 2.16998 0.00365 0.00000 0.06688 0.06649 2.23648 A18 2.12059 -0.00344 0.00000 -0.07656 -0.07692 2.04367 A19 1.93364 0.00073 0.00000 -0.02326 -0.02530 1.90835 A20 1.91987 -0.00123 0.00000 -0.00087 -0.00012 1.91975 A21 2.02556 -0.00396 0.00000 -0.03357 -0.03119 1.99437 A22 1.85952 0.00068 0.00000 0.06014 0.06073 1.92025 A23 1.92920 -0.00155 0.00000 -0.04815 -0.05203 1.87717 A24 1.78372 0.00603 0.00000 0.06185 0.05853 1.84225 A25 1.90339 0.00128 0.00000 0.01933 0.02044 1.92383 A26 1.94909 -0.00134 0.00000 -0.08601 -0.08543 1.86367 A27 2.05916 -0.00358 0.00001 -0.01744 -0.01406 2.04510 A28 1.92253 -0.00106 0.00000 -0.00355 -0.00695 1.91558 A29 1.80582 0.00175 -0.00001 0.00871 0.00561 1.81143 A30 1.81621 0.00317 0.00000 0.08704 0.08638 1.90259 A31 1.91144 0.00024 0.00000 -0.01049 -0.01064 1.90079 A32 1.89980 -0.00036 0.00000 -0.00815 -0.00788 1.89192 A33 1.93284 -0.00104 0.00000 -0.03340 -0.03255 1.90029 A34 1.88207 -0.00034 0.00000 -0.00678 -0.00733 1.87474 A35 1.92413 0.00001 0.00000 0.01613 0.01502 1.93915 A36 1.91269 0.00151 0.00000 0.04317 0.04301 1.95570 A37 1.91363 0.00210 0.00000 0.01821 0.01787 1.93150 A38 1.92522 -0.00150 0.00000 -0.03717 -0.03713 1.88808 A39 1.89914 -0.00049 0.00000 -0.00132 -0.00194 1.89720 A40 1.92994 -0.00034 0.00000 0.00220 0.00217 1.93211 A41 1.91234 0.00004 0.00000 0.02624 0.02635 1.93869 A42 1.88306 0.00015 0.00000 -0.00825 -0.00860 1.87446 A43 2.33768 0.00122 0.00001 0.01982 0.01772 2.35540 A44 1.88345 0.00428 0.00000 0.04788 0.03854 1.92199 A45 2.06074 -0.00555 -0.00002 -0.07596 -0.07754 1.98319 A46 1.88868 -0.00153 0.00003 0.03509 0.02500 1.91368 A47 2.39065 -0.00874 -0.00004 -0.13199 -0.13253 2.25812 A48 1.99950 0.01060 0.00002 0.11198 0.10878 2.10828 A49 1.87702 -0.00593 0.00002 0.01124 0.00007 1.87709 D1 -0.98533 -0.00195 0.00000 -0.02211 -0.02093 -1.00626 D2 -3.11711 -0.00117 0.00000 0.00172 0.00237 -3.11474 D3 1.01235 -0.00080 0.00000 -0.00714 -0.00703 1.00532 D4 2.15661 -0.00143 0.00000 0.02467 0.02410 2.18071 D5 0.02483 -0.00065 0.00000 0.04849 0.04740 0.07223 D6 -2.12889 -0.00027 0.00000 0.03964 0.03800 -2.09089 D7 0.00654 -0.00110 0.00000 -0.01288 -0.01279 -0.00625 D8 -3.09667 -0.00091 -0.00001 0.00853 0.00978 -3.08689 D9 -3.13542 -0.00164 0.00000 -0.06149 -0.06352 3.08424 D10 0.04455 -0.00146 0.00000 -0.04008 -0.04095 0.00360 D11 2.97843 0.00231 0.00000 0.06659 0.06539 3.04382 D12 0.92706 0.00179 0.00000 0.00728 0.00632 0.93338 D13 -1.08634 -0.00255 0.00000 -0.05005 -0.04835 -1.13469 D14 -1.16602 0.00256 0.00000 0.08233 0.08102 -1.08500 D15 3.06579 0.00204 0.00000 0.02302 0.02196 3.08775 D16 1.05239 -0.00230 0.00001 -0.03432 -0.03272 1.01968 D17 0.98157 0.00150 0.00000 0.04337 0.04316 1.02472 D18 -1.06981 0.00098 0.00000 -0.01594 -0.01591 -1.08572 D19 -3.08320 -0.00336 0.00000 -0.07327 -0.07058 3.12940 D20 -0.97375 -0.00087 0.00000 -0.00699 -0.00701 -0.98076 D21 -3.10315 -0.00085 0.00000 0.00249 0.00295 -3.10020 D22 1.11754 0.00014 0.00000 0.03505 0.03523 1.15277 D23 1.04449 0.00106 0.00000 0.02328 0.02237 1.06686 D24 -1.08490 0.00108 0.00000 0.03276 0.03232 -1.05258 D25 3.13578 0.00207 0.00000 0.06532 0.06460 -3.08280 D26 -3.11291 -0.00079 0.00000 -0.03673 -0.03707 3.13320 D27 1.04087 -0.00076 0.00000 -0.02725 -0.02712 1.01376 D28 -1.02162 0.00023 0.00000 0.00531 0.00516 -1.01646 D29 1.00300 -0.00023 0.00000 -0.02262 -0.02393 0.97907 D30 -2.17576 -0.00024 0.00001 -0.03991 -0.04060 -2.21636 D31 -3.12618 -0.00022 0.00000 -0.04322 -0.04401 3.11300 D32 -0.02176 -0.00023 0.00001 -0.06052 -0.06068 -0.08244 D33 -1.00314 0.00045 0.00000 0.00201 0.00272 -1.00042 D34 2.10128 0.00044 0.00001 -0.01529 -0.01395 2.08733 D35 -0.95674 -0.00107 0.00000 -0.00756 -0.00743 -0.96416 D36 -3.08557 0.00027 0.00000 0.04006 0.04157 -3.04400 D37 1.09488 -0.00017 0.00000 0.00732 0.00634 1.10122 D38 -3.11992 -0.00060 0.00000 -0.00338 -0.00361 -3.12353 D39 1.03443 0.00074 0.00000 0.04424 0.04538 1.07982 D40 -1.06830 0.00031 0.00000 0.01151 0.01015 -1.05815 D41 1.05188 -0.00027 0.00000 0.00336 0.00324 1.05512 D42 -1.07695 0.00107 0.00000 0.05098 0.05224 -1.02471 D43 3.10350 0.00064 0.00000 0.01825 0.01700 3.12050 D44 3.07176 -0.00058 0.00000 -0.02471 -0.02501 3.04675 D45 -1.15770 -0.00106 0.00000 -0.04359 -0.04416 -1.20186 D46 0.94612 -0.00008 0.00000 -0.01617 -0.01629 0.92983 D47 1.03302 0.00117 0.00000 0.01781 0.01867 1.05169 D48 3.08675 0.00069 0.00000 -0.00108 -0.00048 3.08626 D49 -1.09262 0.00167 0.00000 0.02635 0.02739 -1.06524 D50 -1.07846 0.00050 0.00000 0.03074 0.03098 -1.04748 D51 0.97527 0.00002 0.00000 0.01186 0.01183 0.98710 D52 3.07908 0.00101 0.00000 0.03928 0.03970 3.11879 D53 0.01094 0.00049 0.00000 0.01945 0.01978 0.03072 D54 2.15575 -0.00102 -0.00001 -0.07736 -0.07708 2.07866 D55 -2.19480 0.00300 -0.00001 0.02432 0.02169 -2.17311 D56 -2.08593 -0.00011 0.00000 0.01217 0.01337 -2.07256 D57 0.05888 -0.00163 -0.00001 -0.08465 -0.08350 -0.02462 D58 1.99152 0.00240 -0.00001 0.01704 0.01528 2.00680 D59 2.17243 -0.00128 -0.00001 0.01556 0.01778 2.19020 D60 -1.96595 -0.00279 -0.00001 -0.08126 -0.07909 -2.04504 D61 -0.03331 0.00123 -0.00001 0.02043 0.01968 -0.01363 D62 -0.63425 0.00005 -0.00003 0.06205 0.06038 -0.57387 D63 2.44909 -0.00128 -0.00003 -0.12284 -0.13103 2.31806 D64 1.58638 -0.00365 -0.00003 -0.04195 -0.03832 1.54806 D65 -1.61347 -0.00499 -0.00003 -0.22683 -0.22973 -1.84320 D66 -2.72315 -0.00048 -0.00003 0.03840 0.03771 -2.68544 D67 0.36019 -0.00181 -0.00003 -0.14648 -0.15370 0.20648 D68 -2.41058 0.00297 0.00003 0.10424 0.10632 -2.30427 D69 0.84152 -0.00204 -0.00001 -0.09729 -0.08972 0.75180 D70 -0.30764 0.00382 0.00003 0.12522 0.12824 -0.17939 D71 2.94447 -0.00119 -0.00001 -0.07631 -0.06779 2.87667 D72 1.70232 0.00454 0.00003 0.15797 0.15880 1.86113 D73 -1.32876 -0.00047 -0.00002 -0.04356 -0.03723 -1.36599 D74 0.02273 0.00056 0.00000 0.01203 0.01220 0.03493 D75 2.14930 -0.00015 0.00000 -0.02098 -0.02112 2.12818 D76 -2.06047 -0.00015 0.00000 -0.01343 -0.01367 -2.07414 D77 -2.09544 0.00094 0.00000 0.03658 0.03705 -2.05839 D78 0.03113 0.00022 0.00000 0.00356 0.00374 0.03486 D79 2.10454 0.00023 0.00000 0.01112 0.01119 2.11573 D80 2.11886 0.00042 0.00000 0.00865 0.00867 2.12753 D81 -2.03775 -0.00029 0.00000 -0.02437 -0.02465 -2.06240 D82 0.03566 -0.00028 0.00000 -0.01681 -0.01720 0.01846 D83 -0.58397 0.00851 0.00005 0.26101 0.25976 -0.32421 D84 2.51009 0.00761 0.00004 0.11305 0.11526 2.62536 D85 0.55923 -0.00855 -0.00005 -0.24513 -0.24532 0.31392 D86 -2.66520 -0.00598 -0.00002 -0.11034 -0.08554 -2.75074 Item Value Threshold Converged? Maximum Force 0.038903 0.000450 NO RMS Force 0.005318 0.000300 NO Maximum Displacement 0.265289 0.001800 NO RMS Displacement 0.060216 0.001200 NO Predicted change in Energy=-2.506113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293740 0.048420 -0.150278 2 6 0 0.196819 -0.076508 -0.041490 3 6 0 -0.663780 2.356103 -0.075550 4 6 0 -1.736519 1.320110 -0.172008 5 1 0 -1.876844 -0.863375 -0.157502 6 1 0 -2.773528 1.675847 -0.198101 7 6 0 0.840948 0.636929 -1.171525 8 1 0 1.948389 0.628115 -1.031192 9 6 0 0.331192 2.083035 -1.238022 10 1 0 1.217185 2.817509 -1.099662 11 1 0 -1.054862 3.398530 -0.124991 12 1 0 0.542356 -1.135592 -0.052764 13 6 0 0.134952 2.122149 1.208462 14 1 0 1.000122 2.834679 1.233017 15 1 0 -0.521659 2.362638 2.081459 16 6 0 0.620784 0.656353 1.234688 17 1 0 1.740943 0.610462 1.309592 18 1 0 0.202577 0.108370 2.120069 19 6 0 0.539556 0.022577 -2.572508 20 6 0 -0.226313 2.219308 -2.714631 21 8 0 0.343215 -1.091466 -2.989846 22 8 0 0.166234 1.056277 -3.494808 23 8 0 -0.967610 3.091184 -3.200642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499735 0.000000 3 C 2.393289 2.580579 0.000000 4 C 1.346744 2.388592 1.494441 0.000000 5 H 1.082328 2.220967 3.441406 2.188037 0.000000 6 H 2.200131 3.452279 2.220091 1.096639 2.693201 7 C 2.438479 1.483534 2.533955 2.847649 3.265815 8 H 3.409318 2.131666 3.274542 3.846505 4.197652 9 C 2.821923 2.472523 1.554309 2.448238 3.837223 10 H 3.856673 3.245953 2.190829 3.439057 4.899958 11 H 3.358710 3.694532 1.114470 2.187852 4.340569 12 H 2.186925 1.114084 3.694214 3.352307 2.436719 13 C 2.861413 2.529881 1.530162 2.459953 3.850524 14 H 3.865041 3.277907 2.170243 3.428880 4.887339 15 H 3.306412 3.312485 2.161696 2.764211 4.154110 16 C 2.439900 1.531490 2.501196 2.824224 3.238196 17 H 3.414148 2.163717 3.278503 3.845969 4.172882 18 H 2.719748 2.169459 3.259390 3.237595 3.233513 19 C 3.037900 2.556039 3.623280 3.553379 3.529327 20 C 3.525346 3.549013 2.678589 3.090989 4.331985 21 O 3.470174 3.121598 4.625245 4.252200 3.605948 22 O 3.785919 3.634494 3.750973 3.838109 4.358537 23 O 4.320821 4.622814 3.224725 3.591733 5.072075 6 7 8 9 10 6 H 0.000000 7 C 3.884758 0.000000 8 H 4.907981 1.116331 0.000000 9 C 3.299474 1.534762 2.185153 0.000000 10 H 4.247588 2.213967 2.309285 1.159129 0.000000 11 H 2.434501 3.509383 4.185202 2.211450 2.539640 12 H 4.349758 2.117219 2.458640 3.436420 4.144683 13 C 3.261420 2.892861 3.246035 2.454653 2.642384 14 H 4.198979 3.261482 3.300724 2.668046 2.342819 15 H 3.277039 3.926407 4.335701 3.438675 3.653768 16 C 3.822775 2.416342 2.626317 2.869421 3.236584 17 H 4.877359 2.639438 2.350025 3.262852 3.309061 18 H 4.085106 3.394331 3.639841 3.897771 4.328456 19 C 4.398594 1.559172 2.174198 2.463687 3.231114 20 C 3.621682 2.454413 3.177293 1.584222 2.247145 21 O 5.016567 2.557612 3.061024 3.625809 4.429076 22 O 4.460308 2.455349 3.070635 2.484860 3.153278 23 O 3.778859 3.662180 4.390475 2.560299 3.043410 11 12 13 14 15 11 H 0.000000 12 H 4.807763 0.000000 13 C 2.196111 3.517036 0.000000 14 H 2.526870 4.198313 1.121081 0.000000 15 H 2.495155 4.233751 1.118524 1.805130 0.000000 16 C 3.489420 2.207884 1.544434 2.211109 2.221172 17 H 4.200938 2.518199 2.207857 2.345597 2.963995 18 H 4.176913 2.526676 2.211539 2.975853 2.368065 19 C 4.464254 2.773170 4.343689 4.754162 5.316151 20 C 2.963662 4.351062 3.940890 4.179324 4.807312 21 O 5.506549 2.944156 5.291171 5.803337 6.196529 22 O 4.281693 4.097979 4.822635 5.119611 5.768408 23 O 3.092200 5.482223 4.647028 4.857478 5.350723 16 17 18 19 20 16 C 0.000000 17 H 1.123598 0.000000 18 H 1.122089 1.809845 0.000000 19 C 3.860441 4.106049 4.705443 0.000000 20 C 4.330996 4.759502 5.292857 2.330746 0.000000 21 O 4.580241 4.830670 5.250773 1.205742 3.370657 22 O 4.768091 5.075502 5.694444 1.434762 1.454445 23 O 5.303164 5.816567 6.210997 3.475982 1.243341 21 22 23 21 O 0.000000 22 O 2.213394 0.000000 23 O 4.388310 2.347974 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 0.978487 -0.702031 1.440407 2 6 0 1.039520 -1.287925 0.061201 3 6 0 1.137470 1.290041 0.123514 4 6 0 1.025572 0.643641 1.466273 5 1 0 0.947376 -1.386728 2.278056 6 1 0 1.044533 1.303970 2.341615 7 6 0 -0.075562 -0.752646 -0.757910 8 1 0 0.032926 -1.111217 -1.809506 9 6 0 -0.063572 0.781649 -0.722012 10 1 0 0.082096 1.197493 -1.794129 11 1 0 1.145275 2.403434 0.171863 12 1 0 0.971632 -2.399938 0.062109 13 6 0 2.386810 0.755203 -0.579687 14 1 0 2.418446 1.162448 -1.623705 15 1 0 3.287782 1.142560 -0.041821 16 6 0 2.334407 -0.788329 -0.586203 17 1 0 2.375558 -1.182716 -1.637505 18 1 0 3.206119 -1.224067 -0.030024 19 6 0 -1.493297 -1.171351 -0.262197 20 6 0 -1.516376 1.158807 -0.215189 21 8 0 -1.953826 -2.147036 0.276102 22 8 0 -2.358035 -0.027370 -0.216589 23 8 0 -1.942201 2.240957 0.224720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010753 0.8623960 0.6509304 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 470.7413656094 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.010913 0.005657 0.024737 Ang= 3.17 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) = -0.134217610584 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9972 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 -0.002401897 0.008306295 0.003137755 2 6 -0.012630767 -0.015244973 0.017332390 3 6 0.010346500 -0.003483006 -0.022272150 4 6 -0.006724956 -0.003038720 0.006240017 5 1 -0.007491542 -0.004446372 -0.002058515 6 1 0.000104314 -0.005122584 -0.002090935 7 6 0.012824764 0.006767658 -0.055690558 8 1 0.006076464 -0.000642808 -0.002234990 9 6 0.004042613 0.020981418 -0.033268561 10 1 -0.017724771 -0.012011585 -0.008408863 11 1 -0.000926301 0.001132669 -0.001384515 12 1 -0.001371722 -0.006261695 0.004741251 13 6 0.002971208 -0.011181477 -0.000315421 14 1 0.000355006 -0.002740035 0.001254395 15 1 0.001397689 -0.003457464 0.001270076 16 6 0.002287516 0.008425651 0.011543872 17 1 -0.002400858 0.002482059 0.001847847 18 1 -0.000024768 0.003329541 -0.001201320 19 6 -0.021045718 0.060748475 0.017918255 20 6 -0.007577320 -0.004563732 0.009049335 21 8 0.009501764 -0.023727606 -0.006747339 22 8 -0.012409768 0.032080274 0.047435121 23 8 0.042822549 -0.048331983 0.013902853 ------------------------------------------------------------------- Cartesian Forces: Max 0.060748475 RMS 0.017285394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064858068 RMS 0.010219958 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 DE= 1.05D-02 DEPred=-2.51D-02 R=-4.20D-01 Trust test=-4.20D-01 RLast= 7.74D-01 DXMaxT set to 7.29D-01 ITU= -1 0 -1 1 0 0 1 1 1 1 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 -0.64603. Iteration 1 RMS(Cart)= 0.03818117 RMS(Int)= 0.00195564 Iteration 2 RMS(Cart)= 0.00185354 RMS(Int)= 0.00068503 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00068502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83409 0.00648 0.00260 0.00000 0.00250 2.83659 R2 2.54498 -0.00666 -0.00996 0.00000 -0.01023 2.53475 R3 2.04530 0.00780 0.01638 0.00000 0.01638 2.06168 R4 2.80347 0.03551 0.06453 0.00000 0.06470 2.86817 R5 2.10531 0.00548 0.00235 0.00000 0.00235 2.10766 R6 2.89410 0.00783 0.00566 0.00000 0.00563 2.89972 R7 2.82408 0.00823 0.00759 0.00000 0.00747 2.83155 R8 2.93722 -0.00722 -0.04563 0.00000 -0.04537 2.89185 R9 2.10604 0.00145 0.00637 0.00000 0.00637 2.11241 R10 2.89159 0.00874 0.01492 0.00000 0.01470 2.90628 R11 2.07235 -0.00171 -0.00693 0.00000 -0.00693 2.06542 R12 2.10956 0.00575 0.00766 0.00000 0.00766 2.11723 R13 2.90028 -0.00949 0.04069 0.00000 0.04179 2.94207 R14 2.94641 -0.03756 -0.06897 0.00000 -0.06855 2.87786 R15 2.19044 -0.02216 -0.05096 0.00000 -0.05096 2.13947 R16 2.99375 -0.05150 -0.10575 0.00000 -0.10593 2.88781 R17 2.11854 -0.00144 -0.00326 0.00000 -0.00326 2.11528 R18 2.11370 -0.00057 0.00214 0.00000 0.00214 2.11585 R19 2.91856 -0.01078 -0.02243 0.00000 -0.02280 2.89576 R20 2.12329 -0.00237 -0.00881 0.00000 -0.00881 2.11448 R21 2.12044 -0.00256 -0.00244 0.00000 -0.00244 2.11800 R22 2.27852 0.02271 0.01534 0.00000 0.01534 2.29386 R23 2.71131 -0.02638 -0.04914 0.00000 -0.04959 2.66172 R24 2.74850 -0.05599 -0.09575 0.00000 -0.09608 2.65242 R25 2.34957 -0.06486 -0.04673 0.00000 -0.04673 2.30284 A1 1.98952 -0.00064 0.01237 0.00000 0.01233 2.00185 A2 2.05529 0.00428 0.03374 0.00000 0.03387 2.08916 A3 2.23731 -0.00360 -0.04542 0.00000 -0.04527 2.19204 A4 1.91369 -0.00299 -0.01413 0.00000 -0.01405 1.89964 A5 1.96786 -0.00189 -0.01491 0.00000 -0.01502 1.95284 A6 1.87101 0.00151 -0.00702 0.00000 -0.00692 1.86409 A7 1.89103 0.00632 0.02735 0.00000 0.02728 1.91832 A8 1.85919 -0.00280 0.00142 0.00000 0.00167 1.86086 A9 1.95787 -0.00041 0.00658 0.00000 0.00657 1.96444 A10 1.86444 0.00716 0.02861 0.00000 0.02859 1.89303 A11 1.97541 -0.00105 -0.01450 0.00000 -0.01433 1.96108 A12 1.89955 -0.00562 -0.02309 0.00000 -0.02292 1.87663 A13 1.93455 -0.00484 0.00183 0.00000 0.00161 1.93616 A14 1.84064 0.00134 0.01248 0.00000 0.01263 1.85327 A15 1.94272 0.00326 -0.00355 0.00000 -0.00345 1.93927 A16 2.00155 0.00044 -0.00619 0.00000 -0.00631 1.99523 A17 2.23648 -0.00540 -0.04296 0.00000 -0.04287 2.19360 A18 2.04367 0.00506 0.04969 0.00000 0.04977 2.09344 A19 1.90835 0.00195 0.01634 0.00000 0.01681 1.92515 A20 1.91975 -0.00135 0.00008 0.00000 -0.00014 1.91962 A21 1.99437 0.00373 0.02015 0.00000 0.01966 2.01403 A22 1.92025 0.00034 -0.03923 0.00000 -0.03937 1.88087 A23 1.87717 0.00132 0.03361 0.00000 0.03443 1.91160 A24 1.84225 -0.00621 -0.03781 0.00000 -0.03702 1.80523 A25 1.92383 0.00124 -0.01320 0.00000 -0.01344 1.91039 A26 1.86367 0.00250 0.05519 0.00000 0.05506 1.91873 A27 2.04510 -0.00012 0.00909 0.00000 0.00834 2.05344 A28 1.91558 0.00043 0.00449 0.00000 0.00524 1.92082 A29 1.81143 -0.00204 -0.00362 0.00000 -0.00296 1.80847 A30 1.90259 -0.00211 -0.05580 0.00000 -0.05565 1.84694 A31 1.90079 -0.00158 0.00688 0.00000 0.00692 1.90771 A32 1.89192 0.00119 0.00509 0.00000 0.00503 1.89695 A33 1.90029 0.00616 0.02103 0.00000 0.02084 1.92112 A34 1.87474 0.00152 0.00474 0.00000 0.00486 1.87960 A35 1.93915 -0.00200 -0.00970 0.00000 -0.00945 1.92970 A36 1.95570 -0.00526 -0.02778 0.00000 -0.02775 1.92795 A37 1.93150 -0.00466 -0.01154 0.00000 -0.01146 1.92004 A38 1.88808 0.00489 0.02399 0.00000 0.02398 1.91206 A39 1.89720 0.00110 0.00126 0.00000 0.00140 1.89860 A40 1.93211 -0.00141 -0.00140 0.00000 -0.00139 1.93072 A41 1.93869 0.00087 -0.01702 0.00000 -0.01705 1.92164 A42 1.87446 -0.00050 0.00556 0.00000 0.00564 1.88010 A43 2.35540 -0.00160 -0.01145 0.00000 -0.01087 2.34453 A44 1.92199 -0.00475 -0.02490 0.00000 -0.02297 1.89902 A45 1.98319 0.00709 0.05009 0.00000 0.05058 2.03378 A46 1.91368 0.00611 -0.01615 0.00000 -0.01396 1.89973 A47 2.25812 0.01061 0.08562 0.00000 0.08630 2.34442 A48 2.10828 -0.01644 -0.07027 0.00000 -0.06986 2.03842 A49 1.87709 0.00677 -0.00004 0.00000 0.00267 1.87976 D1 -1.00626 0.00502 0.01352 0.00000 0.01324 -0.99302 D2 -3.11474 0.00032 -0.00153 0.00000 -0.00169 -3.11643 D3 1.00532 0.00101 0.00454 0.00000 0.00452 1.00984 D4 2.18071 0.00423 -0.01557 0.00000 -0.01546 2.16526 D5 0.07223 -0.00046 -0.03062 0.00000 -0.03038 0.04185 D6 -2.09089 0.00022 -0.02455 0.00000 -0.02418 -2.11507 D7 -0.00625 0.00320 0.00826 0.00000 0.00823 0.00198 D8 -3.08689 0.00092 -0.00632 0.00000 -0.00662 -3.09351 D9 3.08424 0.00435 0.04104 0.00000 0.04151 3.12575 D10 0.00360 0.00207 0.02646 0.00000 0.02666 0.03026 D11 3.04382 -0.00020 -0.04224 0.00000 -0.04199 3.00183 D12 0.93338 -0.00101 -0.00409 0.00000 -0.00385 0.92953 D13 -1.13469 0.00543 0.03123 0.00000 0.03082 -1.10386 D14 -1.08500 -0.00035 -0.05234 0.00000 -0.05206 -1.13706 D15 3.08775 -0.00116 -0.01418 0.00000 -0.01392 3.07382 D16 1.01968 0.00529 0.02114 0.00000 0.02075 1.04043 D17 1.02472 0.00103 -0.02788 0.00000 -0.02784 0.99688 D18 -1.08572 0.00022 0.01028 0.00000 0.01029 -1.07543 D19 3.12940 0.00667 0.04560 0.00000 0.04497 -3.10882 D20 -0.98076 -0.00012 0.00453 0.00000 0.00453 -0.97622 D21 -3.10020 0.00136 -0.00190 0.00000 -0.00201 -3.10221 D22 1.15277 -0.00128 -0.02276 0.00000 -0.02280 1.12997 D23 1.06686 -0.00423 -0.01445 0.00000 -0.01423 1.05263 D24 -1.05258 -0.00276 -0.02088 0.00000 -0.02077 -1.07336 D25 -3.08280 -0.00540 -0.04173 0.00000 -0.04156 -3.12436 D26 3.13320 0.00148 0.02395 0.00000 0.02403 -3.12595 D27 1.01376 0.00295 0.01752 0.00000 0.01749 1.03125 D28 -1.01646 0.00032 -0.00334 0.00000 -0.00330 -1.01976 D29 0.97907 0.00212 0.01546 0.00000 0.01576 0.99483 D30 -2.21636 0.00376 0.02623 0.00000 0.02639 -2.18998 D31 3.11300 0.00038 0.02843 0.00000 0.02861 -3.14158 D32 -0.08244 0.00202 0.03920 0.00000 0.03924 -0.04320 D33 -1.00042 -0.00035 -0.00175 0.00000 -0.00191 -1.00234 D34 2.08733 0.00129 0.00901 0.00000 0.00871 2.09604 D35 -0.96416 0.00162 0.00480 0.00000 0.00479 -0.95938 D36 -3.04400 -0.00106 -0.02685 0.00000 -0.02718 -3.07118 D37 1.10122 -0.00020 -0.00409 0.00000 -0.00389 1.09733 D38 -3.12353 0.00118 0.00234 0.00000 0.00240 -3.12113 D39 1.07982 -0.00150 -0.02932 0.00000 -0.02957 1.05025 D40 -1.05815 -0.00064 -0.00656 0.00000 -0.00627 -1.06443 D41 1.05512 -0.00091 -0.00209 0.00000 -0.00206 1.05306 D42 -1.02471 -0.00359 -0.03375 0.00000 -0.03403 -1.05874 D43 3.12050 -0.00272 -0.01099 0.00000 -0.01074 3.10977 D44 3.04675 0.00207 0.01616 0.00000 0.01622 3.06298 D45 -1.20186 0.00366 0.02853 0.00000 0.02866 -1.17320 D46 0.92983 0.00172 0.01052 0.00000 0.01055 0.94038 D47 1.05169 -0.00428 -0.01206 0.00000 -0.01225 1.03944 D48 3.08626 -0.00269 0.00031 0.00000 0.00018 3.08644 D49 -1.06524 -0.00462 -0.01769 0.00000 -0.01793 -1.08316 D50 -1.04748 -0.00105 -0.02002 0.00000 -0.02007 -1.06755 D51 0.98710 0.00054 -0.00764 0.00000 -0.00764 0.97946 D52 3.11879 -0.00140 -0.02565 0.00000 -0.02575 3.09304 D53 0.03072 -0.00185 -0.01278 0.00000 -0.01287 0.01785 D54 2.07866 0.00220 0.04980 0.00000 0.04972 2.12838 D55 -2.17311 -0.00111 -0.01401 0.00000 -0.01344 -2.18655 D56 -2.07256 -0.00363 -0.00864 0.00000 -0.00890 -2.08146 D57 -0.02462 0.00043 0.05394 0.00000 0.05370 0.02908 D58 2.00680 -0.00289 -0.00987 0.00000 -0.00947 1.99733 D59 2.19020 -0.00199 -0.01148 0.00000 -0.01195 2.17825 D60 -2.04504 0.00207 0.05109 0.00000 0.05065 -1.99439 D61 -0.01363 -0.00125 -0.01272 0.00000 -0.01252 -0.02614 D62 -0.57387 -0.00935 -0.03901 0.00000 -0.03870 -0.61256 D63 2.31806 -0.00449 0.08465 0.00000 0.08655 2.40460 D64 1.54806 -0.00349 0.02476 0.00000 0.02389 1.57194 D65 -1.84320 0.00137 0.14841 0.00000 0.14913 -1.69407 D66 -2.68544 -0.00559 -0.02436 0.00000 -0.02425 -2.70969 D67 0.20648 -0.00072 0.09930 0.00000 0.10099 0.30747 D68 -2.30427 0.00007 -0.06868 0.00000 -0.06928 -2.37355 D69 0.75180 0.00301 0.05796 0.00000 0.05645 0.80824 D70 -0.17939 0.00004 -0.08285 0.00000 -0.08366 -0.26306 D71 2.87667 0.00298 0.04380 0.00000 0.04206 2.91873 D72 1.86113 -0.00146 -0.10259 0.00000 -0.10293 1.75820 D73 -1.36599 0.00148 0.02405 0.00000 0.02280 -1.34319 D74 0.03493 -0.00250 -0.00788 0.00000 -0.00792 0.02701 D75 2.12818 -0.00035 0.01364 0.00000 0.01368 2.14186 D76 -2.07414 -0.00134 0.00883 0.00000 0.00889 -2.06525 D77 -2.05839 -0.00327 -0.02394 0.00000 -0.02405 -2.08244 D78 0.03486 -0.00112 -0.00241 0.00000 -0.00245 0.03241 D79 2.11573 -0.00211 -0.00723 0.00000 -0.00724 2.10849 D80 2.12753 -0.00023 -0.00560 0.00000 -0.00560 2.12193 D81 -2.06240 0.00192 0.01593 0.00000 0.01599 -2.04641 D82 0.01846 0.00093 0.01111 0.00000 0.01120 0.02966 D83 -0.32421 -0.00096 -0.16781 0.00000 -0.16774 -0.49195 D84 2.62536 0.00183 -0.07446 0.00000 -0.07509 2.55026 D85 0.31392 0.00159 0.15848 0.00000 0.15877 0.47268 D86 -2.75074 -0.00248 0.05526 0.00000 0.04961 -2.70112 Item Value Threshold Converged? Maximum Force 0.064858 0.000450 NO RMS Force 0.010220 0.000300 NO Maximum Displacement 0.173017 0.001800 NO RMS Displacement 0.038796 0.001200 NO Predicted change in Energy=-3.671433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291497 0.043384 -0.118577 2 6 0 0.199804 -0.095675 -0.019293 3 6 0 -0.653194 2.343802 -0.100023 4 6 0 -1.734929 1.308648 -0.159111 5 1 0 -1.917714 -0.849824 -0.135860 6 1 0 -2.783348 1.616164 -0.188033 7 6 0 0.838692 0.629238 -1.189743 8 1 0 1.951338 0.666281 -1.063587 9 6 0 0.318972 2.095336 -1.255435 10 1 0 1.187737 2.818463 -1.191219 11 1 0 -1.058474 3.384969 -0.135942 12 1 0 0.518374 -1.164527 -0.014833 13 6 0 0.146324 2.104838 1.191845 14 1 0 1.014150 2.811008 1.225897 15 1 0 -0.512058 2.332276 2.068452 16 6 0 0.631665 0.652478 1.248917 17 1 0 1.745663 0.612767 1.346102 18 1 0 0.192731 0.134413 2.140618 19 6 0 0.500743 0.072108 -2.566192 20 6 0 -0.223645 2.221286 -2.678456 21 8 0 0.301112 -1.042022 -3.004733 22 8 0 0.256010 1.146618 -3.443383 23 8 0 -0.918041 3.039628 -3.255642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501058 0.000000 3 C 2.387403 2.585570 0.000000 4 C 1.341330 2.394758 1.498394 0.000000 5 H 1.090994 2.250824 3.435046 2.166323 0.000000 6 H 2.168889 3.443554 2.252722 1.092971 2.614028 7 C 2.455265 1.517771 2.520504 2.854352 3.300919 8 H 3.434679 2.176923 3.244398 3.849581 4.257794 9 C 2.845446 2.518488 1.530300 2.457502 3.863959 10 H 3.872754 3.292662 2.192040 3.447719 4.920766 11 H 3.349744 3.702938 1.117842 2.183858 4.321084 12 H 2.178404 1.115325 3.699757 3.348848 2.459311 13 C 2.834453 2.512364 1.537940 2.449105 3.840974 14 H 3.844913 3.265343 2.180913 3.425313 4.883841 15 H 3.260313 3.280301 2.173094 2.739574 4.118327 16 C 2.437126 1.534468 2.516164 2.830878 3.267086 17 H 3.419623 2.180797 3.292761 3.855443 4.213753 18 H 2.704660 2.172144 3.258445 3.222338 3.256540 19 C 3.033771 2.570099 3.546005 3.510170 3.550409 20 C 3.526548 3.552290 2.616837 3.076359 4.332018 21 O 3.470505 3.133478 4.562000 4.215291 3.631881 22 O 3.829652 3.642917 3.665781 3.844025 4.432895 23 O 4.354093 4.642592 3.242260 3.640344 5.085295 6 7 8 9 10 6 H 0.000000 7 C 3.885437 0.000000 8 H 4.907761 1.120388 0.000000 9 C 3.315621 1.556878 2.177986 0.000000 10 H 4.268656 2.216876 2.287195 1.132161 0.000000 11 H 2.471149 3.507675 4.160619 2.194031 2.545585 12 H 4.320140 2.168089 2.550515 3.493646 4.206678 13 C 3.275034 2.885954 3.227149 2.453381 2.696812 14 H 4.224670 3.259789 3.274127 2.674410 2.423352 15 H 3.280746 3.916720 4.318973 3.434382 3.708252 16 C 3.828293 2.447542 2.662593 2.907129 3.309830 17 H 4.885930 2.693210 2.419042 3.316844 3.407986 18 H 4.058972 3.428327 3.693577 3.923562 4.392642 19 C 4.338779 1.522896 2.171425 2.417556 3.147217 20 C 3.622217 2.424756 3.123522 1.528163 2.135531 21 O 4.951126 2.525132 3.067506 3.592127 4.356407 22 O 4.478334 2.384553 2.961130 2.385612 2.955575 23 O 3.862104 3.628227 4.321020 2.534308 2.957205 11 12 13 14 15 11 H 0.000000 12 H 4.816537 0.000000 13 C 2.203019 3.504745 0.000000 14 H 2.545546 4.194053 1.119356 0.000000 15 H 2.503215 4.198749 1.119658 1.807871 0.000000 16 C 3.498701 2.216168 1.532372 2.192277 2.191224 17 H 4.212450 2.552872 2.192705 2.319876 2.928448 18 H 4.161052 2.537569 2.187441 2.945439 2.309229 19 C 4.394578 2.835314 4.287242 4.705857 5.254907 20 C 2.918128 4.371408 3.889687 4.138101 4.756956 21 O 5.447631 3.000285 5.247662 5.766497 6.146896 22 O 4.204432 4.143088 4.734507 5.014693 5.689994 23 O 3.141896 5.499186 4.667639 4.885675 5.386200 16 17 18 19 20 16 C 0.000000 17 H 1.118934 0.000000 18 H 1.120797 1.808778 0.000000 19 C 3.861220 4.141036 4.717289 0.000000 20 C 4.314739 4.760522 5.268006 2.270750 0.000000 21 O 4.590657 4.873891 5.279241 1.213860 3.321296 22 O 4.733177 5.044128 5.675353 1.408521 1.403600 23 O 5.328333 5.844743 6.228461 3.360724 1.218611 21 22 23 21 O 0.000000 22 O 2.232621 0.000000 23 O 4.267219 2.235426 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 1.050919 -0.700297 1.423332 2 6 0 1.106386 -1.273896 0.037302 3 6 0 1.066435 1.309523 0.134892 4 6 0 1.031564 0.639903 1.474884 5 1 0 1.045691 -1.369075 2.285293 6 1 0 1.034825 1.242975 2.386409 7 6 0 -0.077087 -0.752047 -0.756863 8 1 0 0.017293 -1.046244 -1.833807 9 6 0 -0.118060 0.802897 -0.691013 10 1 0 -0.074020 1.237021 -1.735708 11 1 0 1.049106 2.424287 0.215955 12 1 0 1.094578 -2.389106 0.048028 13 6 0 2.333179 0.826538 -0.591291 14 1 0 2.346982 1.245184 -1.629320 15 1 0 3.229835 1.224784 -0.051806 16 6 0 2.366615 -0.705025 -0.628132 17 1 0 2.431486 -1.072531 -1.682999 18 1 0 3.267093 -1.083986 -0.078846 19 6 0 -1.446934 -1.164447 -0.234696 20 6 0 -1.524033 1.104170 -0.173559 21 8 0 -1.886964 -2.163722 0.295663 22 8 0 -2.309561 -0.052636 -0.295372 23 8 0 -2.075571 2.099203 0.263166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3330846 0.8604002 0.6594736 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 472.5824470810 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004049 0.001961 0.007920 Ang= 1.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.006860 -0.003704 -0.016819 Ang= -2.12 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) = -0.150137285861 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.002147536 -0.003110440 -0.000082213 2 6 -0.004249062 -0.002815184 0.001475305 3 6 0.001186174 0.001775495 -0.004100488 4 6 -0.002988820 0.001191632 0.002718133 5 1 -0.000902304 -0.002148341 -0.000320581 6 1 -0.000520980 0.000652070 -0.001592384 7 6 0.003392345 0.008569360 -0.013267764 8 1 0.001944190 -0.004907058 -0.001226906 9 6 0.002566705 0.003522458 -0.010332952 10 1 -0.004782183 -0.002535030 0.001244057 11 1 0.000039275 0.000184650 -0.000526518 12 1 0.000935685 -0.002182375 0.002201687 13 6 0.000578781 -0.002903122 0.000577623 14 1 0.000099472 -0.000613437 0.000315429 15 1 0.000632912 -0.000690817 -0.000018485 16 6 -0.000466661 0.002902325 0.003606883 17 1 -0.000118843 0.000586095 0.000232741 18 1 0.000601984 0.000654308 -0.000508082 19 6 -0.001660864 0.014786338 0.012304086 20 6 0.008615842 0.000048369 0.010898501 21 8 0.006929846 -0.006822989 -0.004814673 22 8 -0.013625816 -0.005018427 0.000391738 23 8 0.003939857 -0.001125878 0.000824861 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786338 RMS 0.004652682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012181260 RMS 0.002078861 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 18 ITU= 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00321 0.00445 0.00446 0.00674 Eigenvalues --- 0.00689 0.01075 0.01474 0.02108 0.02854 Eigenvalues --- 0.02958 0.03721 0.04106 0.04475 0.04559 Eigenvalues --- 0.04647 0.04903 0.05100 0.05150 0.05573 Eigenvalues --- 0.05670 0.06036 0.07300 0.07855 0.07918 Eigenvalues --- 0.07994 0.08173 0.08428 0.09247 0.09626 Eigenvalues --- 0.10686 0.12214 0.14948 0.15729 0.16048 Eigenvalues --- 0.17042 0.18540 0.21873 0.23294 0.25567 Eigenvalues --- 0.26846 0.27134 0.27373 0.27576 0.29377 Eigenvalues --- 0.29830 0.30905 0.31204 0.31292 0.31509 Eigenvalues --- 0.31531 0.31563 0.31580 0.31581 0.31582 Eigenvalues --- 0.31582 0.31924 0.32655 0.42313 0.48698 Eigenvalues --- 0.70334 0.98063 1.12643 RFO step: Lambda=-1.11775181D-02 EMin= 2.47515755D-03 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.04111530 RMS(Int)= 0.01213163 Iteration 2 RMS(Cart)= 0.01006717 RMS(Int)= 0.00153353 Iteration 3 RMS(Cart)= 0.00029398 RMS(Int)= 0.00150651 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00150651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83659 0.00328 0.00000 0.01295 0.01290 2.84949 R2 2.53475 0.00352 -0.00001 0.02869 0.02863 2.56337 R3 2.06168 0.00228 0.00001 0.01259 0.01260 2.07428 R4 2.86817 0.00887 0.00005 0.03954 0.03932 2.90749 R5 2.10766 0.00237 0.00000 0.00830 0.00830 2.11596 R6 2.89972 0.00300 0.00000 0.01112 0.01150 2.91123 R7 2.83155 0.00343 0.00001 0.01876 0.01877 2.85033 R8 2.89185 -0.00045 -0.00003 -0.02065 -0.02104 2.87081 R9 2.11241 0.00017 0.00000 0.00289 0.00289 2.11531 R10 2.90628 0.00226 0.00001 0.00781 0.00812 2.91440 R11 2.06542 0.00073 0.00000 0.00463 0.00462 2.07004 R12 2.11723 0.00163 0.00001 0.00544 0.00545 2.12267 R13 2.94207 -0.00290 0.00003 0.01602 0.01532 2.95740 R14 2.87786 -0.00890 -0.00005 -0.03741 -0.03694 2.84092 R15 2.13947 -0.00522 -0.00004 -0.02581 -0.02585 2.11363 R16 2.88781 -0.01218 -0.00007 -0.03425 -0.03475 2.85306 R17 2.11528 -0.00030 0.00000 -0.00105 -0.00105 2.11422 R18 2.11585 -0.00053 0.00000 -0.00122 -0.00122 2.11463 R19 2.89576 -0.00229 -0.00002 -0.00993 -0.00897 2.88679 R20 2.11448 -0.00012 -0.00001 -0.00153 -0.00153 2.11295 R21 2.11800 -0.00094 0.00000 -0.00286 -0.00286 2.11514 R22 2.29386 0.00686 0.00001 0.03099 0.03100 2.32487 R23 2.66172 -0.00293 -0.00003 -0.00393 -0.00386 2.65785 R24 2.65242 -0.00171 -0.00007 -0.00037 -0.00085 2.65156 R25 2.30284 -0.00339 -0.00003 0.00057 0.00053 2.30338 A1 2.00185 -0.00149 0.00001 -0.00488 -0.00469 1.99716 A2 2.08916 0.00025 0.00002 0.01006 0.00999 2.09915 A3 2.19204 0.00124 -0.00003 -0.00521 -0.00533 2.18671 A4 1.89964 -0.00016 -0.00001 -0.01013 -0.00989 1.88975 A5 1.95284 -0.00065 -0.00001 -0.00397 -0.00418 1.94866 A6 1.86409 0.00066 -0.00001 0.00194 0.00185 1.86595 A7 1.91832 0.00148 0.00002 0.02176 0.02206 1.94038 A8 1.86086 -0.00108 0.00000 0.00141 0.00072 1.86158 A9 1.96444 -0.00030 0.00000 -0.01153 -0.01114 1.95330 A10 1.89303 0.00117 0.00002 0.00822 0.00836 1.90139 A11 1.96108 -0.00037 -0.00001 -0.00377 -0.00406 1.95702 A12 1.87663 -0.00068 -0.00002 -0.00650 -0.00649 1.87013 A13 1.93616 -0.00077 0.00000 0.00192 0.00223 1.93839 A14 1.85327 -0.00016 0.00001 0.00310 0.00242 1.85569 A15 1.93927 0.00084 0.00000 -0.00259 -0.00217 1.93710 A16 1.99523 -0.00010 0.00000 -0.00236 -0.00215 1.99308 A17 2.19360 0.00052 -0.00003 -0.00725 -0.00742 2.18618 A18 2.09344 -0.00039 0.00003 0.01019 0.01007 2.10351 A19 1.92515 0.00087 0.00001 0.00812 0.00749 1.93264 A20 1.91962 -0.00051 0.00000 -0.00258 -0.00242 1.91719 A21 2.01403 -0.00116 0.00001 -0.02201 -0.01971 1.99432 A22 1.88087 0.00050 -0.00003 0.00201 0.00257 1.88345 A23 1.91160 -0.00034 0.00002 -0.00302 -0.00280 1.90880 A24 1.80523 0.00072 -0.00003 0.01919 0.01633 1.82155 A25 1.91039 0.00135 -0.00001 0.00307 0.00337 1.91376 A26 1.91873 -0.00002 0.00004 0.02104 0.02041 1.93914 A27 2.05344 -0.00178 0.00001 -0.01665 -0.01434 2.03910 A28 1.92082 -0.00061 0.00000 -0.00204 -0.00154 1.91928 A29 1.80847 -0.00004 0.00000 0.00375 0.00045 1.80891 A30 1.84694 0.00109 -0.00004 -0.01029 -0.00974 1.83720 A31 1.90771 -0.00037 0.00000 0.00354 0.00360 1.91131 A32 1.89695 0.00028 0.00000 0.00449 0.00458 1.90153 A33 1.92112 0.00148 0.00002 0.01040 0.01030 1.93142 A34 1.87960 0.00028 0.00000 0.00065 0.00054 1.88014 A35 1.92970 -0.00086 -0.00001 -0.00782 -0.00778 1.92192 A36 1.92795 -0.00082 -0.00002 -0.01118 -0.01127 1.91668 A37 1.92004 -0.00048 -0.00001 -0.00053 -0.00058 1.91946 A38 1.91206 0.00080 0.00002 0.01126 0.01129 1.92335 A39 1.89860 0.00007 0.00000 -0.00220 -0.00221 1.89639 A40 1.93072 -0.00070 0.00000 -0.00285 -0.00280 1.92792 A41 1.92164 0.00047 -0.00001 -0.00662 -0.00670 1.91494 A42 1.88010 -0.00012 0.00000 0.00105 0.00103 1.88113 A43 2.34453 0.00011 -0.00001 -0.00253 -0.00113 2.34340 A44 1.89902 0.00074 -0.00002 0.02868 0.02030 1.91932 A45 2.03378 -0.00079 0.00003 -0.01475 -0.01332 2.02046 A46 1.89973 0.00235 -0.00001 0.03792 0.02874 1.92847 A47 2.34442 -0.00090 0.00006 -0.02877 -0.02612 2.31830 A48 2.03842 -0.00140 -0.00005 -0.00603 -0.00351 2.03491 A49 1.87976 -0.00141 0.00000 0.04334 0.03223 1.91199 D1 -0.99302 0.00095 0.00001 0.00209 0.00278 -0.99024 D2 -3.11643 -0.00038 0.00000 -0.01580 -0.01548 -3.13190 D3 1.00984 -0.00004 0.00000 -0.00023 -0.00027 1.00957 D4 2.16526 0.00077 -0.00001 0.00422 0.00466 2.16992 D5 0.04185 -0.00056 -0.00002 -0.01367 -0.01359 0.02826 D6 -2.11507 -0.00023 -0.00002 0.00190 0.00162 -2.11345 D7 0.00198 0.00043 0.00001 -0.00102 -0.00104 0.00094 D8 -3.09351 -0.00031 0.00000 -0.01601 -0.01622 -3.10973 D9 3.12575 0.00061 0.00003 -0.00313 -0.00286 3.12289 D10 0.03026 -0.00013 0.00002 -0.01811 -0.01805 0.01221 D11 3.00183 0.00147 -0.00003 0.02456 0.02441 3.02625 D12 0.92953 0.00064 0.00000 0.01867 0.01810 0.94763 D13 -1.10386 0.00083 0.00002 0.01008 0.01159 -1.09228 D14 -1.13706 0.00151 -0.00004 0.02697 0.02681 -1.11025 D15 3.07382 0.00067 -0.00001 0.02107 0.02050 3.09432 D16 1.04043 0.00087 0.00002 0.01249 0.01398 1.05441 D17 0.99688 0.00134 -0.00002 0.02651 0.02669 1.02357 D18 -1.07543 0.00050 0.00001 0.02062 0.02038 -1.05505 D19 -3.10882 0.00070 0.00003 0.01204 0.01386 -3.09496 D20 -0.97622 -0.00066 0.00000 0.00127 0.00142 -0.97481 D21 -3.10221 0.00001 0.00000 -0.00215 -0.00209 -3.10430 D22 1.12997 -0.00034 -0.00002 -0.00855 -0.00851 1.12146 D23 1.05263 -0.00105 -0.00001 -0.00876 -0.00872 1.04391 D24 -1.07336 -0.00038 -0.00001 -0.01218 -0.01223 -1.08559 D25 -3.12436 -0.00073 -0.00003 -0.01858 -0.01865 3.14018 D26 -3.12595 -0.00011 0.00002 0.01219 0.01233 -3.11362 D27 1.03125 0.00056 0.00001 0.00877 0.00882 1.04007 D28 -1.01976 0.00021 0.00000 0.00237 0.00241 -1.01735 D29 0.99483 0.00021 0.00001 0.00844 0.00771 1.00254 D30 -2.18998 0.00093 0.00002 0.02201 0.02162 -2.16836 D31 -3.14158 -0.00018 0.00002 0.01419 0.01375 -3.12782 D32 -0.04320 0.00054 0.00003 0.02776 0.02766 -0.01554 D33 -1.00234 0.00016 0.00000 0.00405 0.00407 -0.99827 D34 2.09604 0.00088 0.00001 0.01761 0.01798 2.11402 D35 -0.95938 -0.00013 0.00000 0.00812 0.00884 -0.95053 D36 -3.07118 -0.00021 -0.00002 -0.00456 -0.00460 -3.07578 D37 1.09733 -0.00034 0.00000 0.00418 0.00239 1.09972 D38 -3.12113 0.00004 0.00000 0.00597 0.00671 -3.11442 D39 1.05025 -0.00004 -0.00002 -0.00671 -0.00673 1.04352 D40 -1.06443 -0.00018 0.00000 0.00203 0.00026 -1.06417 D41 1.05306 -0.00044 0.00000 0.00610 0.00657 1.05963 D42 -1.05874 -0.00052 -0.00002 -0.00658 -0.00687 -1.06561 D43 3.10977 -0.00065 -0.00001 0.00216 0.00012 3.10989 D44 3.06298 0.00031 0.00001 0.00623 0.00613 3.06911 D45 -1.17320 0.00060 0.00002 0.01154 0.01146 -1.16174 D46 0.94038 0.00068 0.00001 0.00702 0.00686 0.94724 D47 1.03944 -0.00064 -0.00001 -0.00167 -0.00158 1.03786 D48 3.08644 -0.00035 0.00000 0.00364 0.00375 3.09019 D49 -1.08316 -0.00027 -0.00001 -0.00087 -0.00085 -1.08401 D50 -1.06755 -0.00008 -0.00001 -0.00446 -0.00455 -1.07210 D51 0.97946 0.00021 -0.00001 0.00085 0.00077 0.98023 D52 3.09304 0.00029 -0.00002 -0.00366 -0.00383 3.08921 D53 0.01785 -0.00027 -0.00001 -0.01967 -0.01977 -0.00192 D54 2.12838 0.00017 0.00004 0.00702 0.00680 2.13518 D55 -2.18655 0.00114 -0.00001 -0.00373 -0.00473 -2.19129 D56 -2.08146 -0.00133 -0.00001 -0.02924 -0.02902 -2.11047 D57 0.02908 -0.00089 0.00004 -0.00255 -0.00245 0.02663 D58 1.99733 0.00008 -0.00001 -0.01330 -0.01399 1.98335 D59 2.17825 -0.00149 -0.00001 -0.03574 -0.03478 2.14347 D60 -1.99439 -0.00105 0.00004 -0.00905 -0.00822 -2.00261 D61 -0.02614 -0.00009 -0.00001 -0.01980 -0.01975 -0.04590 D62 -0.61256 -0.00349 -0.00003 -0.24568 -0.24642 -0.85898 D63 2.40460 -0.00293 0.00006 -0.12557 -0.12659 2.27802 D64 1.57194 -0.00349 0.00002 -0.25416 -0.25356 1.31839 D65 -1.69407 -0.00293 0.00010 -0.13405 -0.13372 -1.82780 D66 -2.70969 -0.00271 -0.00002 -0.24354 -0.24359 -2.95328 D67 0.30747 -0.00215 0.00007 -0.12344 -0.12375 0.18372 D68 -2.37355 0.00162 -0.00005 0.16066 0.16149 -2.21206 D69 0.80824 0.00017 0.00004 0.05793 0.05866 0.86691 D70 -0.26306 0.00224 -0.00006 0.15748 0.15765 -0.10541 D71 2.91873 0.00080 0.00003 0.05475 0.05482 2.97356 D72 1.75820 0.00198 -0.00007 0.15263 0.15220 1.91040 D73 -1.34319 0.00054 0.00002 0.04991 0.04937 -1.29382 D74 0.02701 -0.00055 -0.00001 -0.00862 -0.00862 0.01839 D75 2.14186 -0.00033 0.00001 0.00327 0.00330 2.14517 D76 -2.06525 -0.00062 0.00001 -0.00140 -0.00135 -2.06660 D77 -2.08244 -0.00049 -0.00002 -0.01478 -0.01478 -2.09722 D78 0.03241 -0.00027 0.00000 -0.00289 -0.00286 0.02955 D79 2.10849 -0.00056 -0.00001 -0.00756 -0.00751 2.10097 D80 2.12193 0.00023 0.00000 -0.00349 -0.00358 2.11835 D81 -2.04641 0.00045 0.00001 0.00840 0.00835 -2.03806 D82 0.02966 0.00015 0.00001 0.00373 0.00369 0.03336 D83 -0.49195 0.00470 -0.00012 0.23144 0.23170 -0.26025 D84 2.55026 0.00520 -0.00005 0.32768 0.32743 2.87769 D85 0.47268 -0.00423 0.00011 -0.24215 -0.24381 0.22887 D86 -2.70112 -0.00308 0.00005 -0.16066 -0.16025 -2.86137 Item Value Threshold Converged? Maximum Force 0.012181 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.384100 0.001800 NO RMS Displacement 0.045954 0.001200 NO Predicted change in Energy=-9.113645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296091 0.035005 -0.122195 2 6 0 0.201515 -0.104119 -0.014813 3 6 0 -0.642477 2.351236 -0.114499 4 6 0 -1.738207 1.316379 -0.173657 5 1 0 -1.935192 -0.857321 -0.135208 6 1 0 -2.789176 1.621167 -0.223748 7 6 0 0.840889 0.629761 -1.206381 8 1 0 1.959191 0.655368 -1.103991 9 6 0 0.328222 2.107514 -1.257395 10 1 0 1.193918 2.814019 -1.208118 11 1 0 -1.046053 3.394876 -0.145116 12 1 0 0.515561 -1.178502 0.014250 13 6 0 0.148111 2.102652 1.186142 14 1 0 1.019642 2.802601 1.233216 15 1 0 -0.513490 2.323050 2.061301 16 6 0 0.632261 0.655386 1.254409 17 1 0 1.744159 0.620073 1.366804 18 1 0 0.182406 0.148307 2.145081 19 6 0 0.476149 0.061792 -2.549673 20 6 0 -0.219006 2.246466 -2.657631 21 8 0 0.468501 -1.070933 -3.029704 22 8 0 0.052753 1.092396 -3.408025 23 8 0 -0.873171 3.114484 -3.209279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507883 0.000000 3 C 2.406698 2.598274 0.000000 4 C 1.356479 2.409475 1.508328 0.000000 5 H 1.097664 2.268772 3.459246 2.182947 0.000000 6 H 2.180716 3.458973 2.270078 1.095417 2.622981 7 C 2.468983 1.538576 2.521122 2.861765 3.326478 8 H 3.456245 2.202851 3.259407 3.869523 4.288705 9 C 2.867467 2.539959 1.519166 2.463841 3.895202 10 H 3.886167 3.305204 2.186896 3.451143 4.941782 11 H 3.369240 3.717038 1.119373 2.190900 4.344174 12 H 2.184788 1.119717 3.717079 3.367374 2.476224 13 C 2.841237 2.512963 1.542236 2.454684 3.853253 14 H 3.854782 3.267404 2.186940 3.434222 4.898843 15 H 3.258108 3.273015 2.179802 2.740138 4.118331 16 C 2.449173 1.540556 2.524831 2.845242 3.288029 17 H 3.435483 2.193871 3.299578 3.871013 4.239854 18 H 2.709120 2.174678 3.261753 3.229504 3.270356 19 C 3.005695 2.555087 3.524620 3.481783 3.533975 20 C 3.532578 3.561822 2.580275 3.056658 4.352173 21 O 3.576380 3.177354 4.630759 4.327334 3.768485 22 O 3.705959 3.601065 3.593791 3.703895 4.297052 23 O 4.380884 4.660362 3.195846 3.632695 5.133522 6 7 8 9 10 6 H 0.000000 7 C 3.889193 0.000000 8 H 4.924894 1.123271 0.000000 9 C 3.320110 1.564987 2.189137 0.000000 10 H 4.272811 2.212604 2.292654 1.118484 0.000000 11 H 2.488113 3.511794 4.178018 2.187029 2.546534 12 H 4.337750 2.205809 2.587973 3.528467 4.230198 13 C 3.293520 2.893703 3.258734 2.450171 2.707810 14 H 4.245660 3.271822 3.309969 2.676631 2.447573 15 H 3.300429 3.921647 4.349067 3.430550 3.720939 16 C 3.850183 2.469751 2.706066 2.917238 3.322528 17 H 4.907461 2.727136 2.480385 3.332234 3.427301 18 H 4.075655 3.449304 3.737719 3.928944 4.401491 19 C 4.301618 1.503349 2.154470 2.424220 3.144792 20 C 3.594518 2.417279 3.112865 1.509776 2.102274 21 O 5.072794 2.521019 2.985069 3.641879 4.351696 22 O 4.300672 2.383784 3.022263 2.394067 3.017588 23 O 3.848957 3.622630 4.301368 2.503434 2.892712 11 12 13 14 15 11 H 0.000000 12 H 4.835268 0.000000 13 C 2.206382 3.503473 0.000000 14 H 2.552976 4.193942 1.118799 0.000000 15 H 2.510122 4.184522 1.119014 1.807259 0.000000 16 C 3.504313 2.216925 1.527626 2.181982 2.178284 17 H 4.215533 2.563928 2.185875 2.303519 2.911947 18 H 4.158645 2.532164 2.177201 2.928777 2.284907 19 C 4.382743 2.848435 4.269547 4.702943 5.230081 20 C 2.883675 4.405557 3.863942 4.120949 4.728731 21 O 5.527944 3.046217 5.286553 5.786234 6.196915 22 O 4.141903 4.133174 4.704900 5.039920 5.634595 23 O 3.081818 5.545218 4.624559 4.838986 5.341793 16 17 18 19 20 16 C 0.000000 17 H 1.118123 0.000000 18 H 1.119283 1.807581 0.000000 19 C 3.853280 4.154314 4.704731 0.000000 20 C 4.308160 4.763953 5.256372 2.295146 0.000000 21 O 4.621754 4.880173 5.324171 1.230266 3.408260 22 O 4.718590 5.087527 5.634279 1.406476 1.403148 23 O 5.313944 5.832070 6.211411 3.402156 1.218894 21 22 23 21 O 0.000000 22 O 2.235165 0.000000 23 O 4.398868 2.232863 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 1.032254 -0.702634 1.441785 2 6 0 1.095982 -1.291949 0.055294 3 6 0 1.058633 1.305363 0.115344 4 6 0 1.013369 0.653314 1.474695 5 1 0 1.022753 -1.358502 2.321907 6 1 0 0.997188 1.263615 2.384205 7 6 0 -0.101008 -0.758779 -0.751032 8 1 0 -0.029172 -1.076001 -1.826182 9 6 0 -0.114378 0.805629 -0.710596 10 1 0 -0.077842 1.214899 -1.750870 11 1 0 1.055746 2.422666 0.183325 12 1 0 1.099302 -2.411343 0.081962 13 6 0 2.332819 0.798180 -0.590140 14 1 0 2.366887 1.199485 -1.633933 15 1 0 3.229316 1.188234 -0.045765 16 6 0 2.364705 -0.728942 -0.613047 17 1 0 2.445751 -1.102489 -1.663805 18 1 0 3.259312 -1.096472 -0.049670 19 6 0 -1.442549 -1.157608 -0.202159 20 6 0 -1.496573 1.136902 -0.201458 21 8 0 -1.940098 -2.223033 0.159598 22 8 0 -2.272410 -0.027251 -0.093530 23 8 0 -2.016088 2.175167 0.169773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3038438 0.8725898 0.6553863 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 472.1153670267 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002470 0.001312 0.005548 Ang= 0.71 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) = -0.155977517646 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.003443672 0.014696009 -0.000189217 2 6 -0.004004026 0.004878550 -0.002057659 3 6 -0.006823904 -0.003746966 0.005237282 4 6 0.008329937 -0.014004032 0.002337531 5 1 0.002733201 0.002245788 -0.000316361 6 1 0.002328115 0.000565969 -0.000818857 7 6 -0.000681182 0.005783313 0.007602101 8 1 -0.000716471 -0.004805949 0.000389095 9 6 0.009807450 -0.009015788 -0.009412657 10 1 0.002496977 0.002774840 0.004779277 11 1 0.000149342 -0.000775361 -0.000377420 12 1 0.000940324 0.002247964 -0.000341502 13 6 -0.000797493 -0.000510346 -0.000616883 14 1 -0.000140457 0.000541928 -0.000271091 15 1 -0.000346881 0.000572091 -0.000249045 16 6 -0.002777908 -0.000317296 -0.003077622 17 1 0.000082100 -0.000431941 -0.000912996 18 1 0.000517632 -0.000704237 0.000189644 19 6 -0.001564718 -0.012429945 -0.013394686 20 6 -0.007923383 -0.008999165 0.004128946 21 8 0.002461546 0.023599864 0.008665913 22 8 -0.004945625 -0.003067320 0.002391155 23 8 0.004319094 0.000902029 -0.003684946 ------------------------------------------------------------------- Cartesian Forces: Max 0.023599864 RMS 0.005778901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025125372 RMS 0.002999378 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -5.84D-03 DEPred=-9.11D-03 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 1.2261D+00 2.3022D+00 Trust test= 6.41D-01 RLast= 7.67D-01 DXMaxT set to 1.23D+00 ITU= 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00373 0.00442 0.00531 0.00670 Eigenvalues --- 0.01075 0.01107 0.01414 0.02097 0.02676 Eigenvalues --- 0.02969 0.03716 0.04047 0.04530 0.04573 Eigenvalues --- 0.04634 0.04914 0.05104 0.05164 0.05584 Eigenvalues --- 0.05650 0.06084 0.07449 0.07895 0.07902 Eigenvalues --- 0.08045 0.08181 0.08396 0.09339 0.09586 Eigenvalues --- 0.10765 0.12208 0.14893 0.15668 0.16023 Eigenvalues --- 0.16850 0.18548 0.22341 0.23460 0.25856 Eigenvalues --- 0.26849 0.27170 0.27577 0.27671 0.28785 Eigenvalues --- 0.29833 0.30878 0.31237 0.31311 0.31507 Eigenvalues --- 0.31538 0.31563 0.31581 0.31581 0.31582 Eigenvalues --- 0.31582 0.32065 0.34289 0.40962 0.56208 Eigenvalues --- 0.68868 1.02516 1.14014 RFO step: Lambda=-7.46858731D-03 EMin= 2.07822474D-03 Quartic linear search produced a step of 0.06011. Iteration 1 RMS(Cart)= 0.03326143 RMS(Int)= 0.00815206 Iteration 2 RMS(Cart)= 0.00675508 RMS(Int)= 0.00113369 Iteration 3 RMS(Cart)= 0.00012769 RMS(Int)= 0.00112532 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00112532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84949 -0.00402 0.00078 -0.00669 -0.00575 2.84373 R2 2.56337 -0.01619 0.00172 -0.03402 -0.03208 2.53130 R3 2.07428 -0.00341 0.00076 -0.00701 -0.00625 2.06804 R4 2.90749 -0.00528 0.00236 -0.00900 -0.00699 2.90050 R5 2.11596 -0.00190 0.00050 -0.00103 -0.00054 2.11542 R6 2.91123 -0.00429 0.00069 -0.00446 -0.00385 2.90738 R7 2.85033 -0.00559 0.00113 -0.00816 -0.00701 2.84331 R8 2.87081 0.00337 -0.00126 0.01634 0.01507 2.88588 R9 2.11531 -0.00077 0.00017 -0.00262 -0.00244 2.11287 R10 2.91440 -0.00314 0.00049 -0.00724 -0.00646 2.90794 R11 2.07004 -0.00204 0.00028 -0.00271 -0.00243 2.06760 R12 2.12267 -0.00079 0.00033 -0.00003 0.00029 2.12297 R13 2.95740 -0.00979 0.00092 -0.03100 -0.03091 2.92649 R14 2.84092 0.00120 -0.00222 -0.00276 -0.00695 2.83396 R15 2.11363 0.00390 -0.00155 0.00735 0.00580 2.11943 R16 2.85306 0.00178 -0.00209 -0.01110 -0.01135 2.84171 R17 2.11422 0.00022 -0.00006 0.00055 0.00049 2.11471 R18 2.11463 0.00012 -0.00007 -0.00113 -0.00120 2.11343 R19 2.88679 -0.00184 -0.00054 -0.00438 -0.00462 2.88217 R20 2.11295 0.00000 -0.00009 0.00106 0.00097 2.11392 R21 2.11514 0.00026 -0.00017 -0.00109 -0.00126 2.11388 R22 2.32487 -0.02513 0.00186 -0.02016 -0.01830 2.30657 R23 2.65785 -0.00703 -0.00023 -0.00055 -0.00165 2.65621 R24 2.65156 -0.00478 -0.00005 -0.01702 -0.01572 2.63584 R25 2.30338 -0.00001 0.00003 0.00610 0.00613 2.30951 A1 1.99716 0.00173 -0.00028 -0.00391 -0.00415 1.99301 A2 2.09915 -0.00177 0.00060 -0.01063 -0.01016 2.08899 A3 2.18671 0.00005 -0.00032 0.01415 0.01369 2.20040 A4 1.88975 0.00005 -0.00059 0.01173 0.01089 1.90064 A5 1.94866 0.00109 -0.00025 0.00745 0.00721 1.95587 A6 1.86595 -0.00077 0.00011 0.00145 0.00166 1.86761 A7 1.94038 -0.00164 0.00133 -0.01096 -0.00944 1.93094 A8 1.86158 0.00184 0.00004 -0.00055 -0.00083 1.86075 A9 1.95330 -0.00050 -0.00067 -0.00840 -0.00899 1.94431 A10 1.90139 -0.00141 0.00050 -0.00318 -0.00270 1.89869 A11 1.95702 0.00065 -0.00024 -0.00250 -0.00273 1.95429 A12 1.87013 0.00041 -0.00039 -0.00011 -0.00056 1.86957 A13 1.93839 0.00038 0.00013 -0.00864 -0.00844 1.92995 A14 1.85569 0.00060 0.00015 0.00710 0.00711 1.86280 A15 1.93710 -0.00063 -0.00013 0.00799 0.00792 1.94502 A16 1.99308 0.00123 -0.00013 0.00397 0.00378 1.99687 A17 2.18618 0.00065 -0.00045 0.01456 0.01410 2.20028 A18 2.10351 -0.00186 0.00061 -0.01816 -0.01758 2.08593 A19 1.93264 -0.00066 0.00045 -0.00899 -0.00901 1.92364 A20 1.91719 0.00003 -0.00015 -0.00422 -0.00373 1.91347 A21 1.99432 0.00085 -0.00118 0.00082 0.00072 1.99504 A22 1.88345 0.00215 0.00015 0.04020 0.04050 1.92394 A23 1.90880 -0.00025 -0.00017 -0.02466 -0.02467 1.88413 A24 1.82155 -0.00206 0.00098 0.00030 -0.00077 1.82078 A25 1.91376 -0.00074 0.00020 0.00014 -0.00001 1.91375 A26 1.93914 -0.00091 0.00123 -0.01723 -0.01542 1.92372 A27 2.03910 -0.00144 -0.00086 -0.04191 -0.04207 1.99703 A28 1.91928 0.00078 -0.00009 0.00118 0.00022 1.91950 A29 1.80891 0.00002 0.00003 0.00290 0.00237 1.81128 A30 1.83720 0.00255 -0.00059 0.05881 0.05786 1.89506 A31 1.91131 0.00050 0.00022 -0.00047 -0.00037 1.91094 A32 1.90153 0.00018 0.00028 0.00196 0.00224 1.90377 A33 1.93142 -0.00235 0.00062 -0.01099 -0.01016 1.92126 A34 1.88014 -0.00042 0.00003 0.00013 0.00018 1.88033 A35 1.92192 0.00110 -0.00047 0.00235 0.00179 1.92370 A36 1.91668 0.00104 -0.00068 0.00732 0.00659 1.92327 A37 1.91946 -0.00060 -0.00003 -0.00059 -0.00084 1.91861 A38 1.92335 -0.00079 0.00068 -0.01003 -0.00927 1.91408 A39 1.89639 0.00036 -0.00013 0.00458 0.00443 1.90082 A40 1.92792 0.00116 -0.00017 -0.00282 -0.00303 1.92489 A41 1.91494 -0.00002 -0.00040 0.00998 0.00968 1.92462 A42 1.88113 -0.00012 0.00006 -0.00090 -0.00085 1.88028 A43 2.34340 -0.00159 -0.00007 -0.00962 -0.00777 2.33562 A44 1.91932 0.00409 0.00122 0.02327 0.01958 1.93890 A45 2.02046 -0.00250 -0.00080 -0.01382 -0.01274 2.00772 A46 1.92847 0.00163 0.00173 0.02058 0.01775 1.94622 A47 2.31830 0.00221 -0.00157 0.02305 0.01492 2.33322 A48 2.03491 -0.00372 -0.00021 -0.03320 -0.03917 1.99574 A49 1.91199 -0.00340 0.00194 -0.01106 -0.01179 1.90020 D1 -0.99024 -0.00069 0.00017 -0.01100 -0.01042 -1.00067 D2 -3.13190 0.00063 -0.00093 -0.01008 -0.01080 3.14048 D3 1.00957 0.00109 -0.00002 -0.00521 -0.00520 1.00437 D4 2.16992 -0.00138 0.00028 0.01062 0.01103 2.18094 D5 0.02826 -0.00006 -0.00082 0.01154 0.01065 0.03891 D6 -2.11345 0.00040 0.00010 0.01641 0.01625 -2.09720 D7 0.00094 -0.00043 -0.00006 0.01390 0.01391 0.01485 D8 -3.10973 -0.00124 -0.00098 0.00015 -0.00096 -3.11069 D9 3.12289 0.00027 -0.00017 -0.00929 -0.00945 3.11343 D10 0.01221 -0.00053 -0.00109 -0.02304 -0.02432 -0.01211 D11 3.02625 0.00089 0.00147 0.02654 0.02783 3.05408 D12 0.94763 -0.00138 0.00109 -0.01494 -0.01434 0.93329 D13 -1.09228 0.00067 0.00070 -0.01293 -0.01125 -1.10353 D14 -1.11025 0.00124 0.00161 0.03672 0.03809 -1.07216 D15 3.09432 -0.00104 0.00123 -0.00476 -0.00408 3.09024 D16 1.05441 0.00102 0.00084 -0.00275 -0.00100 1.05342 D17 1.02357 0.00083 0.00160 0.01949 0.02104 1.04460 D18 -1.05505 -0.00144 0.00122 -0.02199 -0.02114 -1.07618 D19 -3.09496 0.00061 0.00083 -0.01998 -0.01805 -3.11301 D20 -0.97481 0.00081 0.00009 -0.00498 -0.00481 -0.97962 D21 -3.10430 0.00026 -0.00013 0.00554 0.00555 -3.09875 D22 1.12146 0.00065 -0.00051 0.00969 0.00930 1.13076 D23 1.04391 0.00138 -0.00052 0.00893 0.00812 1.05203 D24 -1.08559 0.00084 -0.00074 0.01945 0.01848 -1.06710 D25 3.14018 0.00123 -0.00112 0.02360 0.02223 -3.12078 D26 -3.11362 0.00027 0.00074 -0.01001 -0.00931 -3.12294 D27 1.04007 -0.00027 0.00053 0.00051 0.00105 1.04112 D28 -1.01735 0.00012 0.00014 0.00465 0.00480 -1.01256 D29 1.00254 -0.00079 0.00046 -0.01219 -0.01190 0.99065 D30 -2.16836 0.00003 0.00130 0.00145 0.00250 -2.16585 D31 -3.12782 -0.00088 0.00083 -0.02717 -0.02634 3.12902 D32 -0.01554 -0.00007 0.00166 -0.01352 -0.01194 -0.02748 D33 -0.99827 -0.00099 0.00024 -0.01885 -0.01856 -1.01683 D34 2.11402 -0.00018 0.00108 -0.00521 -0.00416 2.10986 D35 -0.95053 0.00094 0.00053 -0.01174 -0.01145 -0.96199 D36 -3.07578 0.00107 -0.00028 -0.00197 -0.00171 -3.07749 D37 1.09972 -0.00055 0.00014 -0.03574 -0.03544 1.06428 D38 -3.11442 0.00086 0.00040 -0.00055 -0.00057 -3.11499 D39 1.04352 0.00098 -0.00040 0.00922 0.00917 1.05270 D40 -1.06417 -0.00063 0.00002 -0.02455 -0.02456 -1.08873 D41 1.05963 0.00104 0.00039 -0.00974 -0.00975 1.04988 D42 -1.06561 0.00116 -0.00041 0.00003 -0.00001 -1.06562 D43 3.10989 -0.00045 0.00001 -0.03374 -0.03374 3.07614 D44 3.06911 -0.00058 0.00037 -0.00308 -0.00275 3.06636 D45 -1.16174 -0.00069 0.00069 -0.00205 -0.00144 -1.16318 D46 0.94724 -0.00076 0.00041 0.00141 0.00179 0.94903 D47 1.03786 0.00056 -0.00009 -0.00285 -0.00286 1.03500 D48 3.09019 0.00045 0.00023 -0.00182 -0.00155 3.08865 D49 -1.08401 0.00038 -0.00005 0.00164 0.00168 -1.08233 D50 -1.07210 0.00010 -0.00027 -0.00134 -0.00162 -1.07372 D51 0.98023 -0.00002 0.00005 -0.00031 -0.00031 0.97992 D52 3.08921 -0.00009 -0.00023 0.00315 0.00292 3.09213 D53 -0.00192 0.00025 -0.00119 0.02477 0.02379 0.02187 D54 2.13518 -0.00087 0.00041 0.00412 0.00473 2.13991 D55 -2.19129 0.00237 -0.00028 0.07307 0.07242 -2.11887 D56 -2.11047 -0.00029 -0.00174 0.01356 0.01174 -2.09873 D57 0.02663 -0.00141 -0.00015 -0.00709 -0.00732 0.01931 D58 1.98335 0.00183 -0.00084 0.06186 0.06037 2.04372 D59 2.14347 0.00004 -0.00209 0.02366 0.02219 2.16566 D60 -2.00261 -0.00108 -0.00049 0.00300 0.00313 -1.99949 D61 -0.04590 0.00216 -0.00119 0.07196 0.07082 0.02492 D62 -0.85898 -0.00146 -0.01481 -0.08228 -0.09759 -0.95657 D63 2.27802 -0.00262 -0.00761 -0.13415 -0.14336 2.13466 D64 1.31839 -0.00191 -0.01524 -0.11310 -0.12785 1.19054 D65 -1.82780 -0.00306 -0.00804 -0.16497 -0.17362 -2.00142 D66 -2.95328 -0.00059 -0.01464 -0.07775 -0.09289 -3.04617 D67 0.18372 -0.00175 -0.00744 -0.12962 -0.13866 0.04506 D68 -2.21206 0.00034 0.00971 0.02812 0.03816 -2.17390 D69 0.86691 0.00281 0.00353 0.24362 0.24801 1.11491 D70 -0.10541 -0.00142 0.00948 0.00600 0.01624 -0.08917 D71 2.97356 0.00105 0.00330 0.22151 0.22609 -3.08354 D72 1.91040 0.00047 0.00915 0.03200 0.04200 1.95240 D73 -1.29382 0.00294 0.00297 0.24750 0.25185 -1.04197 D74 0.01839 0.00047 -0.00052 0.00390 0.00332 0.02171 D75 2.14517 -0.00015 0.00020 -0.01093 -0.01080 2.13436 D76 -2.06660 0.00040 -0.00008 -0.00756 -0.00769 -2.07429 D77 -2.09722 0.00065 -0.00089 0.01015 0.00924 -2.08799 D78 0.02955 0.00004 -0.00017 -0.00468 -0.00489 0.02467 D79 2.10097 0.00059 -0.00045 -0.00131 -0.00177 2.09920 D80 2.11835 -0.00014 -0.00022 0.00407 0.00385 2.12220 D81 -2.03806 -0.00075 0.00050 -0.01076 -0.01027 -2.04834 D82 0.03336 -0.00021 0.00022 -0.00738 -0.00716 0.02620 D83 -0.26025 0.00136 0.01393 0.14298 0.15714 -0.10311 D84 2.87769 0.00044 0.01968 0.10172 0.12069 2.99838 D85 0.22887 -0.00021 -0.01466 -0.09283 -0.10770 0.12117 D86 -2.86137 -0.00244 -0.00963 -0.27142 -0.27576 -3.13713 Item Value Threshold Converged? Maximum Force 0.025125 0.000450 NO RMS Force 0.002999 0.000300 NO Maximum Displacement 0.262350 0.001800 NO RMS Displacement 0.035585 0.001200 NO Predicted change in Energy=-5.297485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304305 0.050711 -0.131865 2 6 0 0.189956 -0.091335 -0.024404 3 6 0 -0.638572 2.348597 -0.107193 4 6 0 -1.734212 1.318941 -0.164238 5 1 0 -1.934780 -0.843762 -0.137942 6 1 0 -2.777738 1.644327 -0.212156 7 6 0 0.845006 0.640573 -1.203839 8 1 0 1.963215 0.626754 -1.096582 9 6 0 0.330436 2.100094 -1.261070 10 1 0 1.193927 2.813429 -1.202610 11 1 0 -1.041268 3.390773 -0.149706 12 1 0 0.509639 -1.163851 0.000975 13 6 0 0.147610 2.101917 1.192429 14 1 0 1.022808 2.797846 1.237150 15 1 0 -0.511942 2.327367 2.067033 16 6 0 0.622253 0.653633 1.250424 17 1 0 1.735715 0.614079 1.350352 18 1 0 0.181836 0.136724 2.139324 19 6 0 0.502640 0.073460 -2.549267 20 6 0 -0.288735 2.208251 -2.627178 21 8 0 0.586994 -1.039290 -3.043733 22 8 0 -0.086077 1.047694 -3.373892 23 8 0 -0.803992 3.124723 -3.250244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504839 0.000000 3 C 2.392507 2.578096 0.000000 4 C 1.339505 2.389738 1.504617 0.000000 5 H 1.094357 2.256888 3.445614 2.172143 0.000000 6 H 2.171880 3.443106 2.254560 1.094129 2.628055 7 C 2.473177 1.534877 2.514157 2.862397 3.326650 8 H 3.455314 2.193095 3.273062 3.875481 4.275018 9 C 2.854374 2.520206 1.527143 2.464956 3.880581 10 H 3.875600 3.291471 2.184963 3.447566 4.929237 11 H 3.350451 3.695496 1.118080 2.184690 4.327793 12 H 2.187053 1.119434 3.696942 3.350584 2.469198 13 C 2.840644 2.508551 1.538815 2.448438 3.844901 14 H 3.851806 3.260756 2.183865 3.428150 4.888714 15 H 3.262845 3.273666 2.178013 2.736683 4.116120 16 C 2.446602 1.538520 2.511116 2.827866 3.272334 17 H 3.428713 2.185620 3.281803 3.851130 4.220528 18 H 2.715569 2.175729 3.257650 3.221067 3.259963 19 C 3.018179 2.549483 3.527370 3.499013 3.549198 20 C 3.451514 3.505948 2.548021 2.991045 4.268553 21 O 3.639243 3.189452 4.647909 4.386427 3.852428 22 O 3.603997 3.548612 3.559343 3.618260 4.179317 23 O 4.407284 4.662296 3.241683 3.694536 5.168557 6 7 8 9 10 6 H 0.000000 7 C 3.887831 0.000000 8 H 4.928925 1.123427 0.000000 9 C 3.311901 1.548631 2.205392 0.000000 10 H 4.256985 2.200694 2.320473 1.121554 0.000000 11 H 2.463595 3.497546 4.190859 2.186906 2.537328 12 H 4.328756 2.195448 2.554169 3.504027 4.211368 13 C 3.277180 2.892056 3.272935 2.460303 2.708734 14 H 4.227913 3.262494 3.323298 2.684649 2.445803 15 H 3.285586 3.922396 4.361989 3.440571 3.719786 16 C 3.831520 2.464386 2.703209 2.912904 3.317967 17 H 4.886113 2.705172 2.457520 3.317013 3.412959 18 H 4.069570 3.445344 3.726195 3.929323 4.399727 19 C 4.323262 1.499669 2.133004 2.407561 3.130303 20 C 3.513613 2.401848 3.148831 1.503769 2.143344 21 O 5.151801 2.504739 2.908794 3.619315 4.312951 22 O 4.194947 2.396203 3.092399 2.396882 3.077450 23 O 3.913723 3.616347 4.305293 2.508706 2.877741 11 12 13 14 15 11 H 0.000000 12 H 4.813794 0.000000 13 C 2.208146 3.495120 0.000000 14 H 2.556432 4.181688 1.119058 0.000000 15 H 2.514945 4.183399 1.118378 1.807074 0.000000 16 C 3.495655 2.208405 1.525180 2.181346 2.180513 17 H 4.203789 2.546588 2.181898 2.299977 2.915639 18 H 4.162268 2.524180 2.181688 2.933040 2.299015 19 C 4.375628 2.834558 4.270945 4.693592 5.236382 20 C 2.846495 4.349213 3.845920 4.123202 4.701024 21 O 5.536434 3.048236 5.292004 5.765371 6.217875 22 O 4.098511 4.078668 4.692258 5.055132 5.605585 23 O 3.120965 5.539667 4.657148 4.856002 5.384655 16 17 18 19 20 16 C 0.000000 17 H 1.118637 0.000000 18 H 1.118617 1.806899 0.000000 19 C 3.845589 4.125502 4.699979 0.000000 20 C 4.275808 4.739254 5.218448 2.278087 0.000000 21 O 4.615952 4.833339 5.330219 1.220584 3.389240 22 O 4.694817 5.081872 5.594389 1.405605 1.394828 23 O 5.328834 5.823996 6.240788 3.392472 1.222138 21 22 23 21 O 0.000000 22 O 2.217551 0.000000 23 O 4.395054 2.201077 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 1.019270 -0.663821 1.457876 2 6 0 1.078936 -1.281200 0.086809 3 6 0 1.073948 1.296891 0.087946 4 6 0 1.027306 0.675660 1.457533 5 1 0 1.012603 -1.307950 2.342563 6 1 0 1.017660 1.320100 2.341684 7 6 0 -0.103365 -0.763077 -0.743588 8 1 0 -0.029884 -1.138353 -1.799929 9 6 0 -0.113486 0.785407 -0.724795 10 1 0 -0.065366 1.181691 -1.772902 11 1 0 1.066128 2.413963 0.134783 12 1 0 1.071454 -2.399825 0.128678 13 6 0 2.343841 0.771802 -0.604588 14 1 0 2.377502 1.148266 -1.657884 15 1 0 3.242446 1.170551 -0.071413 16 6 0 2.356161 -0.753251 -0.589216 17 1 0 2.421901 -1.151143 -1.632628 18 1 0 3.246384 -1.127992 -0.024967 19 6 0 -1.449965 -1.149408 -0.208404 20 6 0 -1.457817 1.127765 -0.144376 21 8 0 -1.970782 -2.214893 0.080247 22 8 0 -2.235282 -0.013340 0.053040 23 8 0 -2.045162 2.179493 0.061817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3148994 0.8744053 0.6570756 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 472.9932949418 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006588 0.000186 0.002475 Ang= 0.81 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) = -0.158730225505 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.002795447 -0.005311590 0.002158212 2 6 -0.000240702 -0.001442287 -0.000173146 3 6 -0.003270956 0.000266327 0.003892906 4 6 -0.002164763 0.005922244 -0.000575654 5 1 0.000496873 0.000161439 -0.001030722 6 1 0.000172755 0.000027653 -0.000508115 7 6 0.005919990 0.001063880 0.005092106 8 1 -0.000299267 -0.001266117 0.001866174 9 6 0.001167557 -0.002273966 0.001787061 10 1 -0.000727436 0.002226279 0.000070716 11 1 0.000269857 0.000297169 0.000226310 12 1 0.000104271 0.001040918 -0.000250527 13 6 -0.000194228 0.000826117 -0.000604015 14 1 -0.000098158 0.000480221 -0.000005639 15 1 -0.000429894 0.000362150 0.000167670 16 6 0.000174703 -0.000624354 -0.001431628 17 1 0.000328715 -0.000403005 -0.000123970 18 1 -0.000055949 -0.000372396 0.000264525 19 6 -0.010914808 -0.005581595 -0.008992408 20 6 0.005171567 0.010982626 -0.013126476 21 8 0.003802616 0.001606495 0.000388657 22 8 0.001008925 -0.008093678 0.006032977 23 8 -0.003017116 0.000105471 0.004874988 ------------------------------------------------------------------- Cartesian Forces: Max 0.013126476 RMS 0.003617214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007175119 RMS 0.001433146 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.75D-03 DEPred=-5.30D-03 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 2.0621D+00 2.0199D+00 Trust test= 5.20D-01 RLast= 6.73D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00438 0.00481 0.00570 0.00713 Eigenvalues --- 0.01064 0.01112 0.01182 0.02115 0.02668 Eigenvalues --- 0.03336 0.03845 0.04066 0.04573 0.04632 Eigenvalues --- 0.04705 0.04931 0.05105 0.05154 0.05465 Eigenvalues --- 0.05614 0.06048 0.07544 0.07873 0.07905 Eigenvalues --- 0.08047 0.08151 0.08457 0.09308 0.09720 Eigenvalues --- 0.10681 0.12279 0.15016 0.15889 0.16037 Eigenvalues --- 0.17344 0.18509 0.22524 0.23487 0.25569 Eigenvalues --- 0.26878 0.27132 0.27584 0.27634 0.28783 Eigenvalues --- 0.29836 0.30619 0.31268 0.31294 0.31508 Eigenvalues --- 0.31529 0.31558 0.31581 0.31581 0.31582 Eigenvalues --- 0.31584 0.31940 0.32967 0.41193 0.53187 Eigenvalues --- 0.68803 0.96206 1.12252 RFO step: Lambda=-2.78550321D-03 EMin= 3.60236246D-03 Quartic linear search produced a step of -0.20213. Iteration 1 RMS(Cart)= 0.02420097 RMS(Int)= 0.00121807 Iteration 2 RMS(Cart)= 0.00112945 RMS(Int)= 0.00053015 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00053015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84373 -0.00108 0.00116 -0.01204 -0.01085 2.83288 R2 2.53130 0.00568 0.00648 -0.01097 -0.00450 2.52679 R3 2.06804 -0.00041 0.00126 -0.00444 -0.00318 2.06486 R4 2.90050 -0.00105 0.00141 -0.00938 -0.00782 2.89268 R5 2.11542 -0.00097 0.00011 -0.00509 -0.00498 2.11045 R6 2.90738 -0.00053 0.00078 -0.00973 -0.00903 2.89835 R7 2.84331 -0.00065 0.00142 -0.01082 -0.00945 2.83387 R8 2.88588 0.00383 -0.00305 0.02274 0.01971 2.90559 R9 2.11287 0.00017 0.00049 -0.00033 0.00017 2.11303 R10 2.90794 -0.00043 0.00131 -0.00593 -0.00469 2.90325 R11 2.06760 -0.00013 0.00049 -0.00198 -0.00149 2.06611 R12 2.12297 -0.00010 -0.00006 -0.00148 -0.00154 2.12142 R13 2.92649 0.00353 0.00625 -0.01096 -0.00441 2.92208 R14 2.83396 0.00718 0.00141 0.02250 0.02381 2.85777 R15 2.11943 0.00086 -0.00117 0.00721 0.00604 2.12547 R16 2.84171 0.00489 0.00229 0.01962 0.02205 2.86376 R17 2.11471 0.00022 -0.00010 0.00104 0.00094 2.11565 R18 2.11343 0.00046 0.00024 0.00175 0.00199 2.11542 R19 2.88217 0.00243 0.00093 0.00379 0.00450 2.88668 R20 2.11392 0.00033 -0.00020 0.00049 0.00029 2.11421 R21 2.11388 0.00040 0.00025 0.00165 0.00191 2.11579 R22 2.30657 -0.00136 0.00370 -0.02132 -0.01763 2.28894 R23 2.65621 -0.00272 0.00033 -0.01512 -0.01489 2.64132 R24 2.63584 0.00544 0.00318 -0.00047 0.00271 2.63855 R25 2.30951 -0.00113 -0.00124 -0.00528 -0.00652 2.30299 A1 1.99301 0.00030 0.00084 0.00286 0.00363 1.99664 A2 2.08899 -0.00039 0.00205 -0.00366 -0.00169 2.08729 A3 2.20040 0.00010 -0.00277 0.00160 -0.00126 2.19913 A4 1.90064 0.00029 -0.00220 -0.00152 -0.00368 1.89696 A5 1.95587 0.00003 -0.00146 0.00552 0.00406 1.95993 A6 1.86761 -0.00014 -0.00034 0.00555 0.00519 1.87280 A7 1.93094 -0.00040 0.00191 -0.00692 -0.00510 1.92584 A8 1.86075 -0.00023 0.00017 0.00073 0.00105 1.86180 A9 1.94431 0.00045 0.00182 -0.00320 -0.00145 1.94286 A10 1.89869 -0.00016 0.00055 -0.00667 -0.00614 1.89254 A11 1.95429 -0.00004 0.00055 0.00043 0.00104 1.95533 A12 1.86957 0.00034 0.00011 0.00754 0.00765 1.87722 A13 1.92995 0.00018 0.00171 0.00196 0.00362 1.93357 A14 1.86280 -0.00047 -0.00144 -0.00166 -0.00295 1.85985 A15 1.94502 0.00013 -0.00160 -0.00172 -0.00341 1.94161 A16 1.99687 -0.00060 -0.00076 0.00014 -0.00078 1.99608 A17 2.20028 0.00037 -0.00285 0.00260 -0.00034 2.19994 A18 2.08593 0.00023 0.00355 -0.00310 0.00036 2.08629 A19 1.92364 -0.00096 0.00182 -0.01425 -0.01236 1.91128 A20 1.91347 0.00089 0.00075 0.00281 0.00328 1.91675 A21 1.99504 -0.00119 -0.00015 -0.01260 -0.01325 1.98179 A22 1.92394 0.00011 -0.00819 0.03160 0.02350 1.94745 A23 1.88413 0.00137 0.00499 0.00545 0.01033 1.89446 A24 1.82078 -0.00013 0.00016 -0.01056 -0.00985 1.81093 A25 1.91375 -0.00099 0.00000 -0.00501 -0.00505 1.90871 A26 1.92372 -0.00016 0.00312 -0.00829 -0.00517 1.91855 A27 1.99703 0.00026 0.00850 -0.03393 -0.02592 1.97111 A28 1.91950 0.00088 -0.00005 0.01793 0.01783 1.93733 A29 1.81128 0.00089 -0.00048 0.01166 0.01177 1.82305 A30 1.89506 -0.00078 -0.01170 0.02061 0.00852 1.90358 A31 1.91094 -0.00017 0.00007 -0.00391 -0.00379 1.90715 A32 1.90377 -0.00030 -0.00045 -0.00185 -0.00231 1.90146 A33 1.92126 0.00013 0.00205 -0.00456 -0.00256 1.91870 A34 1.88033 -0.00006 -0.00004 -0.00084 -0.00090 1.87942 A35 1.92370 0.00011 -0.00036 0.00461 0.00425 1.92796 A36 1.92327 0.00028 -0.00133 0.00653 0.00521 1.92848 A37 1.91861 0.00063 0.00017 0.00057 0.00068 1.91930 A38 1.91408 -0.00049 0.00187 -0.00567 -0.00380 1.91028 A39 1.90082 -0.00022 -0.00090 -0.00322 -0.00407 1.89675 A40 1.92489 0.00019 0.00061 0.00493 0.00560 1.93049 A41 1.92462 -0.00018 -0.00196 0.00379 0.00182 1.92644 A42 1.88028 0.00005 0.00017 -0.00057 -0.00044 1.87984 A43 2.33562 -0.00071 0.00157 -0.01872 -0.01902 2.31660 A44 1.93890 -0.00145 -0.00396 0.00741 0.00318 1.94208 A45 2.00772 0.00223 0.00258 0.01498 0.01555 2.02327 A46 1.94622 -0.00326 -0.00359 -0.00975 -0.01466 1.93157 A47 2.33322 -0.00214 -0.00302 0.00997 0.00356 2.33677 A48 1.99574 0.00583 0.00792 0.01429 0.01880 2.01454 A49 1.90020 0.00410 0.00238 0.00990 0.01416 1.91436 D1 -1.00067 -0.00012 0.00211 0.00436 0.00630 -0.99436 D2 3.14048 0.00016 0.00218 0.01052 0.01265 -3.13005 D3 1.00437 -0.00032 0.00105 0.00734 0.00839 1.01276 D4 2.18094 -0.00057 -0.00223 -0.01606 -0.01837 2.16257 D5 0.03891 -0.00028 -0.00215 -0.00990 -0.01203 0.02688 D6 -2.09720 -0.00077 -0.00328 -0.01307 -0.01629 -2.11349 D7 0.01485 -0.00037 -0.00281 -0.01855 -0.02139 -0.00654 D8 -3.11069 -0.00030 0.00019 0.00773 0.00797 -3.10273 D9 3.11343 0.00009 0.00191 0.00325 0.00513 3.11856 D10 -0.01211 0.00016 0.00492 0.02953 0.03449 0.02238 D11 3.05408 0.00015 -0.00563 0.04201 0.03643 3.09051 D12 0.93329 0.00006 0.00290 0.01002 0.01303 0.94633 D13 -1.10353 0.00036 0.00227 0.02933 0.03139 -1.07214 D14 -1.07216 0.00012 -0.00770 0.04335 0.03569 -1.03646 D15 3.09024 0.00003 0.00082 0.01135 0.01229 3.10254 D16 1.05342 0.00033 0.00020 0.03067 0.03065 1.08407 D17 1.04460 0.00030 -0.00425 0.03591 0.03164 1.07625 D18 -1.07618 0.00020 0.00427 0.00391 0.00825 -1.06794 D19 -3.11301 0.00051 0.00365 0.02323 0.02660 -3.08641 D20 -0.97962 0.00020 0.00097 0.01405 0.01501 -0.96461 D21 -3.09875 -0.00012 -0.00112 0.01121 0.01007 -3.08868 D22 1.13076 0.00023 -0.00188 0.01704 0.01511 1.14587 D23 1.05203 0.00035 -0.00164 0.01535 0.01381 1.06584 D24 -1.06710 0.00003 -0.00374 0.01252 0.00887 -1.05823 D25 -3.12078 0.00038 -0.00449 0.01834 0.01391 -3.10687 D26 -3.12294 -0.00003 0.00188 0.00551 0.00741 -3.11553 D27 1.04112 -0.00035 -0.00021 0.00267 0.00247 1.04359 D28 -1.01256 0.00000 -0.00097 0.00849 0.00751 -1.00504 D29 0.99065 0.00014 0.00241 0.01188 0.01439 1.00503 D30 -2.16585 0.00007 -0.00051 -0.01248 -0.01290 -2.17875 D31 3.12902 0.00023 0.00532 0.01001 0.01538 -3.13879 D32 -0.02748 0.00017 0.00241 -0.01435 -0.01191 -0.03939 D33 -1.01683 0.00059 0.00375 0.01322 0.01696 -0.99987 D34 2.10986 0.00053 0.00084 -0.01114 -0.01033 2.09953 D35 -0.96199 -0.00029 0.00232 0.00641 0.00855 -0.95344 D36 -3.07749 -0.00064 0.00035 -0.00733 -0.00703 -3.08451 D37 1.06428 0.00033 0.00716 -0.00333 0.00418 1.06845 D38 -3.11499 -0.00025 0.00012 0.00908 0.00903 -3.10596 D39 1.05270 -0.00060 -0.00185 -0.00467 -0.00655 1.04615 D40 -1.08873 0.00036 0.00496 -0.00066 0.00466 -1.08407 D41 1.04988 -0.00022 0.00197 0.01105 0.01292 1.06280 D42 -1.06562 -0.00057 0.00000 -0.00269 -0.00266 -1.06828 D43 3.07614 0.00039 0.00682 0.00131 0.00855 3.08469 D44 3.06636 0.00009 0.00056 0.00508 0.00565 3.07201 D45 -1.16318 -0.00026 0.00029 0.00074 0.00106 -1.16213 D46 0.94903 -0.00002 -0.00036 0.00478 0.00443 0.95345 D47 1.03500 0.00034 0.00058 0.00991 0.01048 1.04548 D48 3.08865 -0.00001 0.00031 0.00558 0.00589 3.09453 D49 -1.08233 0.00023 -0.00034 0.00961 0.00926 -1.07307 D50 -1.07372 0.00034 0.00033 0.00957 0.00991 -1.06381 D51 0.97992 0.00000 0.00006 0.00524 0.00532 0.98524 D52 3.09213 0.00023 -0.00059 0.00927 0.00869 3.10082 D53 0.02187 0.00005 -0.00481 -0.01350 -0.01823 0.00364 D54 2.13991 -0.00022 -0.00096 -0.01554 -0.01651 2.12340 D55 -2.11887 -0.00026 -0.01464 0.02245 0.00821 -2.11066 D56 -2.09873 0.00060 -0.00237 -0.01794 -0.02032 -2.11905 D57 0.01931 0.00033 0.00148 -0.01999 -0.01859 0.00071 D58 2.04372 0.00029 -0.01220 0.01800 0.00613 2.04984 D59 2.16566 -0.00097 -0.00449 -0.03320 -0.03794 2.12772 D60 -1.99949 -0.00124 -0.00063 -0.03524 -0.03621 -2.03570 D61 0.02492 -0.00128 -0.01431 0.00275 -0.01150 0.01343 D62 -0.95657 -0.00109 0.01972 -0.15285 -0.13239 -1.08896 D63 2.13466 0.00093 0.02898 -0.05430 -0.02499 2.10967 D64 1.19054 -0.00211 0.02584 -0.17573 -0.14960 1.04094 D65 -2.00142 -0.00009 0.03509 -0.07718 -0.04220 -2.04362 D66 -3.04617 -0.00143 0.01878 -0.14232 -0.12286 3.11416 D67 0.04506 0.00059 0.02803 -0.04377 -0.01546 0.02960 D68 -2.17390 0.00243 -0.00771 0.05678 0.04865 -2.12525 D69 1.11491 -0.00195 -0.05013 -0.07677 -0.12695 0.98797 D70 -0.08917 0.00195 -0.00328 0.04010 0.03629 -0.05288 D71 -3.08354 -0.00244 -0.04570 -0.09346 -0.13931 3.06034 D72 1.95240 0.00306 -0.00849 0.07568 0.06693 2.01933 D73 -1.04197 -0.00133 -0.05091 -0.05787 -0.10867 -1.15064 D74 0.02171 0.00006 -0.00067 -0.01508 -0.01572 0.00599 D75 2.13436 -0.00002 0.00218 -0.01860 -0.01639 2.11797 D76 -2.07429 0.00005 0.00155 -0.01385 -0.01226 -2.08655 D77 -2.08799 0.00013 -0.00187 -0.01024 -0.01208 -2.10007 D78 0.02467 0.00004 0.00099 -0.01375 -0.01275 0.01191 D79 2.09920 0.00011 0.00036 -0.00901 -0.00862 2.09058 D80 2.12220 -0.00005 -0.00078 -0.01614 -0.01691 2.10529 D81 -2.04834 -0.00013 0.00208 -0.01965 -0.01758 -2.06592 D82 0.02620 -0.00006 0.00145 -0.01490 -0.01345 0.01275 D83 -0.10311 0.00032 -0.03176 0.06980 0.03814 -0.06497 D84 2.99838 0.00186 -0.02439 0.14724 0.12482 3.12320 D85 0.12117 -0.00133 0.02177 -0.06935 -0.04722 0.07394 D86 -3.13713 0.00158 0.05574 0.03659 0.09212 -3.04501 Item Value Threshold Converged? Maximum Force 0.007175 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.154596 0.001800 NO RMS Displacement 0.024268 0.001200 NO Predicted change in Energy=-1.822211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295188 0.060193 -0.139355 2 6 0 0.191681 -0.088136 -0.018926 3 6 0 -0.629183 2.350842 -0.112689 4 6 0 -1.721444 1.326430 -0.192693 5 1 0 -1.926410 -0.831448 -0.161180 6 1 0 -2.763583 1.652760 -0.246058 7 6 0 0.853355 0.631056 -1.197107 8 1 0 1.969585 0.574387 -1.091882 9 6 0 0.361692 2.095739 -1.260391 10 1 0 1.224311 2.813944 -1.188791 11 1 0 -1.028598 3.394263 -0.157853 12 1 0 0.509694 -1.158288 0.010833 13 6 0 0.141298 2.105721 1.193677 14 1 0 1.010149 2.809683 1.247883 15 1 0 -0.531714 2.328907 2.059917 16 6 0 0.623189 0.657258 1.250147 17 1 0 1.737139 0.616283 1.345703 18 1 0 0.185742 0.135231 2.138792 19 6 0 0.467886 0.063719 -2.544882 20 6 0 -0.275318 2.222060 -2.629625 21 8 0 0.626637 -1.023400 -3.054896 22 8 0 -0.134704 1.034345 -3.350119 23 8 0 -0.885801 3.110107 -3.198735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499095 0.000000 3 C 2.385654 2.575117 0.000000 4 C 1.337121 2.385632 1.499618 0.000000 5 H 1.092676 2.249236 3.436877 2.167819 0.000000 6 H 2.168833 3.437426 2.249616 1.093341 2.622851 7 C 2.461902 1.530738 2.516256 2.849909 3.307440 8 H 3.439541 2.179705 3.296697 3.872699 4.245157 9 C 2.854018 2.517826 1.537573 2.463995 3.874545 10 H 3.877156 3.294993 2.192692 3.447083 4.926654 11 H 3.344762 3.692626 1.118167 2.181097 4.320036 12 H 2.182854 1.116800 3.691381 3.345627 2.463944 13 C 2.832782 2.507180 1.536333 2.449311 3.839013 14 H 3.846909 3.266811 2.179244 3.425917 4.885354 15 H 3.250654 3.269095 2.174902 2.737639 4.106859 16 C 2.442820 1.533739 2.508781 2.833175 3.272391 17 H 3.421935 2.178728 3.276444 3.851333 4.217608 18 H 2.718223 2.169256 3.262239 3.239157 3.268872 19 C 2.982449 2.545545 3.514264 3.452592 3.495141 20 C 3.451847 3.517221 2.544950 2.971880 4.259488 21 O 3.656223 3.206403 4.649643 4.384904 3.863741 22 O 3.550310 3.530346 3.529678 3.545757 4.106182 23 O 4.339283 4.636908 3.188419 3.593897 5.083844 6 7 8 9 10 6 H 0.000000 7 C 3.876934 0.000000 8 H 4.927595 1.122610 0.000000 9 C 3.315486 1.546296 2.219961 0.000000 10 H 4.259155 2.214199 2.362296 1.124748 0.000000 11 H 2.459836 3.501015 4.220570 2.198786 2.544642 12 H 4.322306 2.186086 2.519806 3.496656 4.210511 13 C 3.273583 2.897846 3.303241 2.463965 2.711209 14 H 4.220355 3.278563 3.375140 2.687313 2.446071 15 H 3.279624 3.925470 4.389610 3.446300 3.724646 16 C 3.834042 2.458193 2.702730 2.905237 3.310749 17 H 4.885130 2.692057 2.449001 3.297327 3.393577 18 H 4.085208 3.437989 3.716478 3.927976 4.396242 19 C 4.272240 1.512268 2.151066 2.406304 3.158307 20 C 3.492414 2.420187 3.181048 1.515434 2.162225 21 O 5.152183 2.498001 2.865284 3.608251 4.308686 22 O 4.114442 2.402991 3.120773 2.395815 3.112111 23 O 3.790545 3.629996 4.361415 2.518405 2.929192 11 12 13 14 15 11 H 0.000000 12 H 4.808380 0.000000 13 C 2.203550 3.491216 0.000000 14 H 2.544468 4.186352 1.119555 0.000000 15 H 2.510056 4.176578 1.119432 1.807730 0.000000 16 C 3.493144 2.201133 1.527564 2.186933 2.187221 17 H 4.198471 2.537242 2.188207 2.312810 2.931020 18 H 4.167792 2.511244 2.185875 2.937016 2.309368 19 C 4.362327 2.833147 4.272383 4.713750 5.228235 20 C 2.837454 4.360620 3.847693 4.127081 4.697761 21 O 5.536100 3.070922 5.298804 5.775251 6.224231 22 O 4.069253 4.064343 4.676549 5.060053 5.576916 23 O 3.057466 5.519776 4.621365 4.843274 5.328140 16 17 18 19 20 16 C 0.000000 17 H 1.118792 0.000000 18 H 1.119626 1.807550 0.000000 19 C 3.844301 4.129525 4.692709 0.000000 20 C 4.278849 4.736215 5.225441 2.284288 0.000000 21 O 4.621474 4.825665 5.339589 1.211257 3.395201 22 O 4.677504 5.072407 5.571287 1.397726 1.396263 23 O 5.299629 5.809552 6.203813 3.397128 1.218690 21 22 23 21 O 0.000000 22 O 2.213846 0.000000 23 O 4.403866 2.212657 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 0.986241 -0.637561 1.466978 2 6 0 1.069999 -1.286509 0.118225 3 6 0 1.073676 1.287975 0.061269 4 6 0 0.983497 0.699234 1.437535 5 1 0 0.948707 -1.260314 2.364035 6 1 0 0.963092 1.361877 2.306950 7 6 0 -0.097852 -0.790510 -0.738086 8 1 0 -0.018379 -1.226863 -1.769363 9 6 0 -0.102642 0.755375 -0.773443 10 1 0 -0.025986 1.134654 -1.829534 11 1 0 1.071232 2.405941 0.082309 12 1 0 1.057911 -2.401366 0.182959 13 6 0 2.354581 0.746240 -0.591515 14 1 0 2.413257 1.110679 -1.648466 15 1 0 3.241825 1.151600 -0.042326 16 6 0 2.353301 -0.780823 -0.552427 17 1 0 2.423675 -1.201285 -1.586813 18 1 0 3.233508 -1.156665 0.028556 19 6 0 -1.454949 -1.141501 -0.170593 20 6 0 -1.453103 1.142524 -0.205190 21 8 0 -2.003555 -2.197679 0.054492 22 8 0 -2.214934 0.005974 0.073049 23 8 0 -1.979678 2.206089 0.071855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131957 0.8831548 0.6610308 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 473.5401189926 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006857 0.003719 0.004912 Ang= 1.06 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) = -0.159522120788 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000528853 -0.009046178 0.000167518 2 6 0.001248150 -0.002150866 0.000082547 3 6 0.001977613 0.002637846 -0.001486093 4 6 -0.005314237 0.007447382 0.002693811 5 1 -0.000602996 -0.001021875 -0.000413707 6 1 -0.000609117 0.000209594 -0.001399935 7 6 0.001050096 0.001207042 -0.004078639 8 1 -0.000570935 0.000450874 -0.000184001 9 6 0.000310828 0.005202132 -0.000239492 10 1 -0.002414496 -0.000974964 -0.000253415 11 1 0.000622514 0.000225095 -0.000554451 12 1 0.000307333 -0.001263854 0.000065961 13 6 0.000760820 -0.000389919 0.000188373 14 1 -0.000002255 -0.000252842 0.000328901 15 1 0.000262968 -0.000384666 -0.000075190 16 6 0.000064003 0.001320904 0.002404668 17 1 0.000233946 0.000401926 0.000271728 18 1 0.000224608 0.000493215 0.000316935 19 6 0.001931862 0.014607403 0.006597616 20 6 -0.000840236 -0.003308064 0.004847843 21 8 0.001459363 -0.017679011 -0.008056161 22 8 -0.000807664 -0.001342469 -0.000783255 23 8 0.001236684 0.003611297 -0.000441561 ------------------------------------------------------------------- Cartesian Forces: Max 0.017679011 RMS 0.003720609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019450551 RMS 0.001960154 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -7.92D-04 DEPred=-1.82D-03 R= 4.35D-01 Trust test= 4.35D-01 RLast= 4.08D-01 DXMaxT set to 2.02D+00 ITU= 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00438 0.00484 0.00650 0.00703 Eigenvalues --- 0.01059 0.01183 0.01608 0.02115 0.02704 Eigenvalues --- 0.03403 0.03855 0.04065 0.04539 0.04653 Eigenvalues --- 0.04787 0.04888 0.05095 0.05135 0.05390 Eigenvalues --- 0.05597 0.06116 0.07422 0.07886 0.07953 Eigenvalues --- 0.08004 0.08239 0.08408 0.09397 0.09667 Eigenvalues --- 0.10701 0.12175 0.14625 0.15624 0.16008 Eigenvalues --- 0.16692 0.18534 0.22335 0.23177 0.25684 Eigenvalues --- 0.26903 0.27150 0.27564 0.27754 0.28769 Eigenvalues --- 0.29843 0.30986 0.31203 0.31293 0.31509 Eigenvalues --- 0.31543 0.31571 0.31580 0.31581 0.31582 Eigenvalues --- 0.31590 0.31990 0.34018 0.39893 0.53619 Eigenvalues --- 0.68187 1.03313 1.12652 RFO step: Lambda=-1.16483582D-03 EMin= 3.73033641D-03 Quartic linear search produced a step of -0.33480. Iteration 1 RMS(Cart)= 0.02003827 RMS(Int)= 0.00075766 Iteration 2 RMS(Cart)= 0.00071533 RMS(Int)= 0.00021530 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00021530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83288 0.00342 0.00363 0.00358 0.00714 2.84002 R2 2.52679 0.00908 0.00151 0.02184 0.02337 2.55016 R3 2.06486 0.00119 0.00106 0.00064 0.00170 2.06656 R4 2.89268 0.00406 0.00262 0.00463 0.00716 2.89984 R5 2.11045 0.00130 0.00167 -0.00054 0.00113 2.11157 R6 2.89835 0.00351 0.00302 0.00385 0.00689 2.90524 R7 2.83387 0.00325 0.00316 0.00292 0.00617 2.84004 R8 2.90559 -0.00033 -0.00660 0.00548 -0.00105 2.90454 R9 2.11303 0.00001 -0.00006 0.00006 0.00001 2.11304 R10 2.90325 0.00136 0.00157 0.00011 0.00168 2.90493 R11 2.06611 0.00071 0.00050 -0.00033 0.00016 2.06628 R12 2.12142 -0.00061 0.00052 -0.00219 -0.00167 2.11975 R13 2.92208 0.00259 0.00148 0.00986 0.01127 2.93334 R14 2.85777 0.00103 -0.00797 0.01960 0.01171 2.86948 R15 2.12547 -0.00249 -0.00202 -0.00375 -0.00577 2.11970 R16 2.86376 -0.00341 -0.00738 0.00473 -0.00274 2.86101 R17 2.11565 -0.00014 -0.00031 -0.00004 -0.00036 2.11530 R18 2.11542 -0.00029 -0.00067 0.00070 0.00004 2.11546 R19 2.88668 0.00018 -0.00151 0.00210 0.00060 2.88728 R20 2.11421 0.00024 -0.00010 0.00054 0.00044 2.11465 R21 2.11579 -0.00007 -0.00064 0.00120 0.00056 2.11635 R22 2.28894 0.01945 0.00590 0.01858 0.02448 2.31342 R23 2.64132 0.00115 0.00498 -0.00320 0.00185 2.64317 R24 2.63855 0.00292 -0.00091 0.00103 0.00011 2.63867 R25 2.30299 0.00222 0.00218 0.00100 0.00318 2.30617 A1 1.99664 -0.00154 -0.00121 0.00012 -0.00100 1.99564 A2 2.08729 0.00070 0.00057 0.00079 0.00122 2.08851 A3 2.19913 0.00084 0.00042 -0.00042 -0.00014 2.19900 A4 1.89696 0.00070 0.00123 -0.00376 -0.00252 1.89444 A5 1.95993 -0.00058 -0.00136 0.00041 -0.00096 1.95897 A6 1.87280 0.00009 -0.00174 0.00222 0.00049 1.87329 A7 1.92584 0.00029 0.00171 -0.00121 0.00051 1.92635 A8 1.86180 -0.00107 -0.00035 -0.00115 -0.00153 1.86027 A9 1.94286 0.00054 0.00049 0.00335 0.00384 1.94670 A10 1.89254 0.00089 0.00206 0.00134 0.00349 1.89604 A11 1.95533 -0.00042 -0.00035 0.00466 0.00423 1.95956 A12 1.87722 0.00003 -0.00256 0.00115 -0.00139 1.87583 A13 1.93357 -0.00032 -0.00121 -0.00155 -0.00281 1.93076 A14 1.85985 -0.00077 0.00099 -0.00480 -0.00386 1.85599 A15 1.94161 0.00059 0.00114 -0.00113 0.00004 1.94164 A16 1.99608 -0.00070 0.00026 -0.00259 -0.00243 1.99365 A17 2.19994 0.00037 0.00011 -0.00045 -0.00090 2.19904 A18 2.08629 0.00036 -0.00012 0.00483 0.00415 2.09044 A19 1.91128 0.00031 0.00414 -0.00424 -0.00017 1.91111 A20 1.91675 -0.00070 -0.00110 -0.00085 -0.00186 1.91489 A21 1.98179 0.00001 0.00444 -0.01060 -0.00606 1.97573 A22 1.94745 -0.00052 -0.00787 -0.00115 -0.00904 1.93841 A23 1.89446 -0.00049 -0.00346 0.01486 0.01151 1.90597 A24 1.81093 0.00141 0.00330 0.00241 0.00554 1.81647 A25 1.90871 0.00150 0.00169 0.00265 0.00428 1.91299 A26 1.91855 -0.00063 0.00173 -0.00171 -0.00009 1.91846 A27 1.97111 -0.00008 0.00868 0.00065 0.00945 1.98056 A28 1.93733 -0.00031 -0.00597 0.01468 0.00887 1.94619 A29 1.82305 -0.00075 -0.00394 0.00032 -0.00385 1.81921 A30 1.90358 0.00027 -0.00285 -0.01594 -0.01858 1.88499 A31 1.90715 -0.00014 0.00127 0.00015 0.00142 1.90857 A32 1.90146 -0.00014 0.00077 -0.00188 -0.00110 1.90036 A33 1.91870 0.00114 0.00086 0.00278 0.00363 1.92233 A34 1.87942 0.00018 0.00030 -0.00088 -0.00057 1.87885 A35 1.92796 -0.00080 -0.00142 0.00089 -0.00054 1.92742 A36 1.92848 -0.00025 -0.00174 -0.00118 -0.00291 1.92556 A37 1.91930 0.00041 -0.00023 0.00261 0.00239 1.92169 A38 1.91028 0.00021 0.00127 0.00107 0.00234 1.91262 A39 1.89675 0.00020 0.00136 0.00007 0.00144 1.89819 A40 1.93049 -0.00087 -0.00187 0.00007 -0.00181 1.92868 A41 1.92644 0.00006 -0.00061 -0.00291 -0.00353 1.92291 A42 1.87984 0.00001 0.00015 -0.00096 -0.00081 1.87903 A43 2.31660 0.00137 0.00637 0.00072 0.00766 2.32426 A44 1.94208 -0.00197 -0.00107 -0.01125 -0.01210 1.92998 A45 2.02327 0.00063 -0.00520 0.00947 0.00488 2.02815 A46 1.93157 0.00102 0.00491 -0.00335 0.00164 1.93321 A47 2.33677 -0.00269 -0.00119 -0.01750 -0.01784 2.31893 A48 2.01454 0.00170 -0.00630 0.02120 0.01567 2.03021 A49 1.91436 0.00032 -0.00474 0.01608 0.01085 1.92521 D1 -0.99436 0.00027 -0.00211 -0.00437 -0.00644 -1.00080 D2 -3.13005 -0.00021 -0.00423 -0.00048 -0.00470 -3.13475 D3 1.01276 -0.00058 -0.00281 -0.00645 -0.00924 1.00352 D4 2.16257 0.00016 0.00615 -0.03631 -0.03013 2.13245 D5 0.02688 -0.00032 0.00403 -0.03242 -0.02838 -0.00150 D6 -2.11349 -0.00069 0.00545 -0.03840 -0.03292 -2.14641 D7 -0.00654 0.00023 0.00716 0.00138 0.00855 0.00201 D8 -3.10273 -0.00057 -0.00267 -0.04515 -0.04772 3.13274 D9 3.11856 0.00033 -0.00172 0.03572 0.03400 -3.13062 D10 0.02238 -0.00046 -0.01155 -0.01080 -0.02227 0.00011 D11 3.09051 -0.00003 -0.01220 0.00512 -0.00705 3.08346 D12 0.94633 0.00087 -0.00436 0.00991 0.00552 0.95184 D13 -1.07214 -0.00044 -0.01051 0.01392 0.00349 -1.06865 D14 -1.03646 -0.00010 -0.01195 0.00233 -0.00960 -1.04607 D15 3.10254 0.00081 -0.00412 0.00712 0.00296 3.10550 D16 1.08407 -0.00050 -0.01026 0.01113 0.00094 1.08501 D17 1.07625 0.00007 -0.01059 0.00499 -0.00560 1.07065 D18 -1.06794 0.00097 -0.00276 0.00977 0.00697 -1.06097 D19 -3.08641 -0.00034 -0.00891 0.01378 0.00495 -3.08146 D20 -0.96461 -0.00095 -0.00503 0.00593 0.00091 -0.96370 D21 -3.08868 -0.00026 -0.00337 0.00348 0.00011 -3.08857 D22 1.14587 -0.00050 -0.00506 0.00399 -0.00106 1.14481 D23 1.06584 -0.00062 -0.00462 0.00209 -0.00252 1.06332 D24 -1.05823 0.00007 -0.00297 -0.00035 -0.00332 -1.06156 D25 -3.10687 -0.00017 -0.00466 0.00016 -0.00450 -3.11136 D26 -3.11553 -0.00062 -0.00248 0.00183 -0.00064 -3.11617 D27 1.04359 0.00006 -0.00083 -0.00062 -0.00145 1.04214 D28 -1.00504 -0.00018 -0.00252 -0.00011 -0.00262 -1.00766 D29 1.00503 -0.00043 -0.00482 -0.00310 -0.00792 0.99711 D30 -2.17875 0.00032 0.00432 0.04000 0.04439 -2.13436 D31 -3.13879 -0.00049 -0.00515 -0.00108 -0.00625 3.13815 D32 -0.03939 0.00026 0.00399 0.04202 0.04607 0.00668 D33 -0.99987 0.00001 -0.00568 0.00124 -0.00446 -1.00433 D34 2.09953 0.00075 0.00346 0.04434 0.04785 2.14738 D35 -0.95344 -0.00033 -0.00286 0.00625 0.00345 -0.94999 D36 -3.08451 -0.00051 0.00235 -0.01260 -0.01035 -3.09486 D37 1.06845 -0.00035 -0.00140 0.00872 0.00714 1.07559 D38 -3.10596 -0.00020 -0.00302 0.00053 -0.00238 -3.10834 D39 1.04615 -0.00038 0.00219 -0.01833 -0.01618 1.02997 D40 -1.08407 -0.00021 -0.00156 0.00300 0.00131 -1.08276 D41 1.06280 -0.00025 -0.00433 0.00578 0.00157 1.06436 D42 -1.06828 -0.00043 0.00089 -0.01307 -0.01223 -1.08051 D43 3.08469 -0.00027 -0.00286 0.00826 0.00525 3.08994 D44 3.07201 0.00040 -0.00189 0.00632 0.00449 3.07649 D45 -1.16213 0.00045 -0.00035 0.00427 0.00398 -1.15815 D46 0.95345 0.00077 -0.00148 0.00336 0.00194 0.95540 D47 1.04548 -0.00027 -0.00351 0.00660 0.00304 1.04852 D48 3.09453 -0.00021 -0.00197 0.00456 0.00253 3.09706 D49 -1.07307 0.00010 -0.00310 0.00365 0.00049 -1.07258 D50 -1.06381 0.00027 -0.00332 0.01216 0.00885 -1.05496 D51 0.98524 0.00032 -0.00178 0.01012 0.00834 0.99358 D52 3.10082 0.00064 -0.00291 0.00921 0.00631 3.10713 D53 0.00364 -0.00018 0.00610 -0.01104 -0.00500 -0.00136 D54 2.12340 -0.00017 0.00553 -0.00192 0.00360 2.12700 D55 -2.11066 -0.00043 -0.00275 -0.01334 -0.01616 -2.12682 D56 -2.11905 0.00026 0.00680 -0.00432 0.00243 -2.11662 D57 0.00071 0.00027 0.00622 0.00480 0.01103 0.01174 D58 2.04984 0.00001 -0.00205 -0.00662 -0.00873 2.04111 D59 2.12772 0.00029 0.01270 -0.02259 -0.00991 2.11781 D60 -2.03570 0.00030 0.01212 -0.01348 -0.00131 -2.03701 D61 0.01343 0.00004 0.00385 -0.02489 -0.02107 -0.00764 D62 -1.08896 0.00056 0.04433 -0.03725 0.00686 -1.08211 D63 2.10967 -0.00026 0.00837 -0.01295 -0.00442 2.10524 D64 1.04094 0.00060 0.05009 -0.03901 0.01090 1.05183 D65 -2.04362 -0.00022 0.01413 -0.01471 -0.00038 -2.04400 D66 3.11416 0.00050 0.04113 -0.03219 0.00877 3.12293 D67 0.02960 -0.00032 0.00517 -0.00790 -0.00251 0.02709 D68 -2.12525 -0.00103 -0.01629 0.04748 0.03123 -2.09402 D69 0.98797 0.00035 0.04250 0.06430 0.10641 1.09437 D70 -0.05288 0.00026 -0.01215 0.05122 0.03899 -0.01389 D71 3.06034 0.00164 0.04664 0.06803 0.11416 -3.10868 D72 2.01933 -0.00037 -0.02241 0.06075 0.03840 2.05773 D73 -1.15064 0.00101 0.03638 0.07757 0.11358 -1.03706 D74 0.00599 0.00001 0.00526 -0.00477 0.00050 0.00649 D75 2.11797 -0.00003 0.00549 -0.00167 0.00382 2.12179 D76 -2.08655 -0.00054 0.00411 -0.00467 -0.00056 -2.08711 D77 -2.10007 -0.00004 0.00404 -0.00733 -0.00328 -2.10335 D78 0.01191 -0.00007 0.00427 -0.00423 0.00004 0.01195 D79 2.09058 -0.00058 0.00289 -0.00723 -0.00435 2.08623 D80 2.10529 0.00041 0.00566 -0.00606 -0.00040 2.10489 D81 -2.06592 0.00037 0.00589 -0.00296 0.00293 -2.06299 D82 0.01275 -0.00013 0.00450 -0.00597 -0.00146 0.01129 D83 -0.06497 0.00056 -0.01277 0.04060 0.02753 -0.03744 D84 3.12320 -0.00015 -0.04179 0.06062 0.01814 3.14134 D85 0.07394 -0.00039 0.01581 -0.05746 -0.04180 0.03214 D86 -3.04501 -0.00142 -0.03084 -0.07027 -0.10271 3.13547 Item Value Threshold Converged? Maximum Force 0.019451 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.169336 0.001800 NO RMS Displacement 0.020092 0.001200 NO Predicted change in Energy=-8.884054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293615 0.045742 -0.130693 2 6 0 0.198192 -0.094008 -0.014045 3 6 0 -0.638067 2.350954 -0.106619 4 6 0 -1.730785 1.321594 -0.177619 5 1 0 -1.919081 -0.850079 -0.177702 6 1 0 -2.772499 1.641009 -0.269215 7 6 0 0.850326 0.629648 -1.199719 8 1 0 1.966462 0.587533 -1.096107 9 6 0 0.350323 2.098087 -1.256211 10 1 0 1.202179 2.825247 -1.194717 11 1 0 -1.035765 3.395042 -0.151604 12 1 0 0.521843 -1.163114 0.014879 13 6 0 0.141677 2.107442 1.195593 14 1 0 1.007192 2.815372 1.247607 15 1 0 -0.528353 2.326022 2.065335 16 6 0 0.631250 0.661259 1.253071 17 1 0 1.745839 0.628182 1.346970 18 1 0 0.199456 0.142544 2.146781 19 6 0 0.451518 0.051666 -2.546056 20 6 0 -0.275586 2.225637 -2.628841 21 8 0 0.601423 -1.047825 -3.063103 22 8 0 -0.167320 1.026310 -3.335670 23 8 0 -0.796192 3.157393 -3.220545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502872 0.000000 3 C 2.396732 2.585679 0.000000 4 C 1.349488 2.398257 1.502883 0.000000 5 H 1.093579 2.254168 3.448574 2.179821 0.000000 6 H 2.179716 3.449696 2.255275 1.093428 2.634809 7 C 2.465815 1.534529 2.524495 2.861051 3.302079 8 H 3.442914 2.182231 3.297319 3.879703 4.243541 9 C 2.860321 2.524163 1.537016 2.469273 3.873636 10 H 3.884170 3.305151 2.189844 3.449310 4.927941 11 H 3.359276 3.703383 1.118172 2.186989 4.336126 12 H 2.185958 1.117396 3.702543 3.359339 2.468439 13 C 2.840723 2.512529 1.537223 2.451405 3.857408 14 H 3.855420 3.272726 2.180937 3.429162 4.902051 15 H 3.256969 3.272344 2.174866 2.735976 4.129523 16 C 2.449238 1.537385 2.512964 2.839388 3.291723 17 H 3.429432 2.183834 3.280834 3.859029 4.235743 18 H 2.724981 2.173736 3.264403 3.243273 3.297987 19 C 2.979849 2.548818 3.524879 3.461886 3.470157 20 C 3.468294 3.527375 2.551215 2.990549 4.262533 21 O 3.658700 3.220111 4.672134 4.402199 3.836350 22 O 3.535806 3.524472 3.521797 3.536227 4.069676 23 O 4.413274 4.673548 3.220541 3.674646 5.155542 6 7 8 9 10 6 H 0.000000 7 C 3.874732 0.000000 8 H 4.924562 1.121725 0.000000 9 C 3.306826 1.552258 2.217952 0.000000 10 H 4.249358 2.223619 2.366689 1.121696 0.000000 11 H 2.471177 3.507604 4.217530 2.196244 2.533997 12 H 4.335494 2.190238 2.527049 3.504357 4.222914 13 C 3.294791 2.902340 3.300281 2.460683 2.711731 14 H 4.238625 3.285026 3.372901 2.686090 2.450115 15 H 3.309919 3.929252 4.386475 3.443355 3.724501 16 C 3.855227 2.462757 2.703121 2.905148 3.316695 17 H 4.904412 2.699550 2.453355 3.299187 3.403356 18 H 4.112779 3.443830 3.719764 3.927755 4.400904 19 C 4.254915 1.518465 2.164385 2.421111 3.175273 20 C 3.484853 2.420175 3.171662 1.513983 2.144769 21 O 5.139940 2.519538 2.899448 3.636574 4.341942 22 O 4.070375 2.399006 3.124291 2.395998 3.113741 23 O 3.862067 3.631013 4.330089 2.509031 2.864924 11 12 13 14 15 11 H 0.000000 12 H 4.819818 0.000000 13 C 2.204365 3.497878 0.000000 14 H 2.543124 4.193272 1.119367 0.000000 15 H 2.512984 4.181071 1.119451 1.807219 0.000000 16 C 3.496515 2.207584 1.527884 2.186678 2.185380 17 H 4.199829 2.545854 2.187341 2.310687 2.927569 18 H 4.169782 2.520651 2.183786 2.933420 2.303023 19 C 4.373051 2.835318 4.280439 4.726385 5.234288 20 C 2.842900 4.371359 3.848944 4.125548 4.702048 21 O 5.558442 3.081169 5.320110 5.802685 6.241804 22 O 4.062433 4.061367 4.668690 5.058324 5.566907 23 O 3.087437 5.556255 4.635113 4.830481 5.357560 16 17 18 19 20 16 C 0.000000 17 H 1.119026 0.000000 18 H 1.119924 1.807441 0.000000 19 C 3.851918 4.142860 4.700480 0.000000 20 C 4.282390 4.737625 5.231778 2.293836 0.000000 21 O 4.642329 4.854630 5.359240 1.224210 3.416619 22 O 4.671993 5.074032 5.565324 1.398707 1.396322 23 O 5.318036 5.806981 6.236090 3.414272 1.220374 21 22 23 21 O 0.000000 22 O 2.228743 0.000000 23 O 4.434183 2.224915 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 0.997845 -0.685759 1.452105 2 6 0 1.077787 -1.292973 0.079690 3 6 0 1.075027 1.292613 0.101398 4 6 0 0.997803 0.663675 1.464163 5 1 0 0.938310 -1.336307 2.329121 6 1 0 0.938332 1.298398 2.352519 7 6 0 -0.100156 -0.771401 -0.754091 8 1 0 -0.022192 -1.167057 -1.800822 9 6 0 -0.102756 0.780817 -0.743179 10 1 0 -0.038616 1.199499 -1.781829 11 1 0 1.069284 2.409747 0.149233 12 1 0 1.068363 -2.409913 0.110192 13 6 0 2.352240 0.770582 -0.576291 14 1 0 2.406046 1.167047 -1.621711 15 1 0 3.242412 1.159119 -0.019691 16 6 0 2.356703 -0.757274 -0.584352 17 1 0 2.425260 -1.143535 -1.632361 18 1 0 3.244066 -1.143902 -0.021026 19 6 0 -1.453803 -1.147042 -0.177662 20 6 0 -1.457088 1.146789 -0.173976 21 8 0 -2.005934 -2.219068 0.033528 22 8 0 -2.200886 -0.000201 0.110442 23 8 0 -2.009790 2.215112 0.032224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3015873 0.8794736 0.6565243 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 472.6888396334 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008534 -0.000623 -0.001594 Ang= -1.00 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) = -0.159873428329 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.002179517 0.006874918 -0.000933689 2 6 -0.001358785 0.001951610 0.000417982 3 6 0.001057997 -0.001666068 -0.000009559 4 6 0.003524149 -0.006799011 -0.000749296 5 1 -0.000141895 0.000257044 0.000556499 6 1 0.000041777 -0.000141389 0.000559476 7 6 -0.001882287 0.000444560 -0.003862509 8 1 -0.000623109 -0.000363842 -0.000932335 9 6 -0.001262356 -0.001285392 -0.001576181 10 1 -0.000056261 -0.000626459 0.001071649 11 1 0.000184191 -0.000161739 -0.000376128 12 1 0.000203102 -0.000334188 0.000276766 13 6 0.000064331 -0.000738311 -0.000037973 14 1 0.000042261 -0.000173380 0.000146091 15 1 0.000184606 -0.000225155 -0.000045881 16 6 -0.000946031 0.000346055 0.000200250 17 1 -0.000048483 0.000145828 -0.000131215 18 1 0.000265988 0.000224054 -0.000158496 19 6 0.003939183 -0.002304811 0.000572994 20 6 0.002545450 -0.000343133 0.003196873 21 8 -0.002427508 0.010481112 0.004469280 22 8 -0.001231248 -0.002992402 -0.002977940 23 8 0.000104444 -0.002569899 0.000323340 ------------------------------------------------------------------- Cartesian Forces: Max 0.010481112 RMS 0.002258610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011598185 RMS 0.001412922 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -3.51D-04 DEPred=-8.88D-04 R= 3.95D-01 Trust test= 3.95D-01 RLast= 2.72D-01 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00439 0.00498 0.00643 0.00737 Eigenvalues --- 0.01067 0.01217 0.01570 0.02101 0.02693 Eigenvalues --- 0.03373 0.03834 0.04054 0.04517 0.04667 Eigenvalues --- 0.04763 0.04912 0.05094 0.05147 0.05400 Eigenvalues --- 0.05587 0.06166 0.07373 0.07920 0.07976 Eigenvalues --- 0.08039 0.08252 0.08453 0.09382 0.09680 Eigenvalues --- 0.10719 0.12292 0.15221 0.15914 0.16164 Eigenvalues --- 0.18366 0.18560 0.22971 0.24357 0.25671 Eigenvalues --- 0.26929 0.27224 0.27611 0.27711 0.29059 Eigenvalues --- 0.29859 0.30955 0.31148 0.31292 0.31500 Eigenvalues --- 0.31543 0.31573 0.31580 0.31581 0.31584 Eigenvalues --- 0.31678 0.31972 0.33287 0.40598 0.61695 Eigenvalues --- 0.69377 1.10992 1.17998 RFO step: Lambda=-3.53790843D-04 EMin= 3.77547013D-03 Quartic linear search produced a step of -0.37095. Iteration 1 RMS(Cart)= 0.01029830 RMS(Int)= 0.00025392 Iteration 2 RMS(Cart)= 0.00019535 RMS(Int)= 0.00013482 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84002 -0.00040 -0.00265 0.00386 0.00124 2.84125 R2 2.55016 -0.00757 -0.00867 -0.00528 -0.01393 2.53623 R3 2.06656 -0.00015 -0.00063 0.00012 -0.00052 2.06605 R4 2.89984 0.00037 -0.00266 0.00893 0.00628 2.90612 R5 2.11157 0.00039 -0.00042 0.00149 0.00108 2.11265 R6 2.90524 -0.00070 -0.00256 0.00306 0.00051 2.90575 R7 2.84004 -0.00066 -0.00229 0.00129 -0.00101 2.83903 R8 2.90454 -0.00155 0.00039 -0.00057 -0.00021 2.90433 R9 2.11304 -0.00020 0.00000 -0.00011 -0.00011 2.11293 R10 2.90493 -0.00040 -0.00062 0.00099 0.00037 2.90530 R11 2.06628 -0.00013 -0.00006 -0.00087 -0.00093 2.06535 R12 2.11975 -0.00069 0.00062 -0.00121 -0.00059 2.11916 R13 2.93334 -0.00422 -0.00418 -0.00290 -0.00713 2.92622 R14 2.86948 -0.00547 -0.00434 -0.00840 -0.01275 2.85673 R15 2.11970 -0.00039 0.00214 -0.00437 -0.00223 2.11747 R16 2.86101 -0.00193 0.00102 -0.01375 -0.01273 2.84828 R17 2.11530 -0.00007 0.00013 -0.00029 -0.00016 2.11514 R18 2.11546 -0.00019 -0.00001 -0.00051 -0.00052 2.11494 R19 2.88728 -0.00226 -0.00022 -0.00538 -0.00559 2.88170 R20 2.11465 -0.00006 -0.00016 -0.00002 -0.00018 2.11447 R21 2.11635 -0.00033 -0.00021 -0.00067 -0.00088 2.11547 R22 2.31342 -0.01160 -0.00908 0.00234 -0.00674 2.30668 R23 2.64317 -0.00278 -0.00069 -0.00276 -0.00343 2.63974 R24 2.63867 -0.00044 -0.00004 0.00753 0.00751 2.64617 R25 2.30617 -0.00216 -0.00118 -0.00882 -0.01000 2.29618 A1 1.99564 0.00014 0.00037 -0.00210 -0.00177 1.99387 A2 2.08851 0.00017 -0.00045 0.00228 0.00190 2.09041 A3 2.19900 -0.00030 0.00005 -0.00029 -0.00017 2.19883 A4 1.89444 -0.00027 0.00094 0.00413 0.00504 1.89948 A5 1.95897 0.00020 0.00036 0.00004 0.00042 1.95938 A6 1.87329 0.00010 -0.00018 -0.00210 -0.00230 1.87099 A7 1.92635 0.00002 -0.00019 -0.00326 -0.00344 1.92291 A8 1.86027 0.00051 0.00057 0.00211 0.00267 1.86294 A9 1.94670 -0.00053 -0.00143 -0.00063 -0.00206 1.94464 A10 1.89604 -0.00026 -0.00130 0.00494 0.00360 1.89964 A11 1.95956 0.00023 -0.00157 -0.00022 -0.00176 1.95780 A12 1.87583 -0.00005 0.00051 -0.00303 -0.00254 1.87329 A13 1.93076 -0.00037 0.00104 -0.00970 -0.00864 1.92213 A14 1.85599 0.00071 0.00143 0.00509 0.00653 1.86253 A15 1.94164 -0.00023 -0.00001 0.00344 0.00344 1.94508 A16 1.99365 0.00073 0.00090 -0.00114 -0.00019 1.99347 A17 2.19904 -0.00049 0.00033 -0.00058 -0.00005 2.19899 A18 2.09044 -0.00024 -0.00154 0.00144 0.00010 2.09054 A19 1.91111 0.00032 0.00006 -0.00018 -0.00007 1.91104 A20 1.91489 -0.00056 0.00069 -0.00390 -0.00322 1.91167 A21 1.97573 0.00037 0.00225 0.00142 0.00367 1.97940 A22 1.93841 0.00044 0.00335 0.00224 0.00556 1.94397 A23 1.90597 -0.00049 -0.00427 -0.00204 -0.00635 1.89962 A24 1.81647 -0.00009 -0.00206 0.00265 0.00065 1.81712 A25 1.91299 0.00014 -0.00159 -0.00030 -0.00183 1.91115 A26 1.91846 -0.00043 0.00003 -0.00878 -0.00872 1.90975 A27 1.98056 0.00036 -0.00351 0.00406 0.00053 1.98110 A28 1.94619 0.00015 -0.00329 0.00193 -0.00150 1.94470 A29 1.81921 -0.00084 0.00143 -0.00456 -0.00307 1.81614 A30 1.88499 0.00062 0.00689 0.00822 0.01508 1.90008 A31 1.90857 0.00026 -0.00053 0.00195 0.00142 1.90999 A32 1.90036 0.00038 0.00041 0.00294 0.00334 1.90370 A33 1.92233 -0.00064 -0.00135 -0.00124 -0.00258 1.91975 A34 1.87885 -0.00009 0.00021 0.00011 0.00032 1.87917 A35 1.92742 0.00024 0.00020 -0.00138 -0.00118 1.92624 A36 1.92556 -0.00013 0.00108 -0.00225 -0.00117 1.92439 A37 1.92169 -0.00051 -0.00089 -0.00153 -0.00241 1.91928 A38 1.91262 0.00018 -0.00087 -0.00047 -0.00135 1.91127 A39 1.89819 0.00022 -0.00053 0.00533 0.00479 1.90298 A40 1.92868 0.00015 0.00067 -0.00321 -0.00255 1.92612 A41 1.92291 0.00004 0.00131 0.00039 0.00171 1.92462 A42 1.87903 -0.00007 0.00030 -0.00035 -0.00004 1.87899 A43 2.32426 -0.00065 -0.00284 0.00715 0.00375 2.32802 A44 1.92998 0.00328 0.00449 0.00538 0.00951 1.93949 A45 2.02815 -0.00260 -0.00181 -0.01021 -0.01257 2.01557 A46 1.93321 0.00160 -0.00061 0.00982 0.00903 1.94223 A47 2.31893 0.00065 0.00662 -0.01547 -0.00923 2.30970 A48 2.03021 -0.00223 -0.00581 0.00709 0.00087 2.03108 A49 1.92521 -0.00395 -0.00403 -0.01163 -0.01543 1.90978 D1 -1.00080 -0.00003 0.00239 -0.00081 0.00158 -0.99922 D2 -3.13475 0.00001 0.00174 0.00041 0.00214 -3.13260 D3 1.00352 0.00049 0.00343 0.00263 0.00604 1.00956 D4 2.13245 0.00010 0.01118 -0.01386 -0.00268 2.12977 D5 -0.00150 0.00014 0.01053 -0.01263 -0.00212 -0.00362 D6 -2.14641 0.00062 0.01221 -0.01042 0.00178 -2.14463 D7 0.00201 -0.00003 -0.00317 0.00207 -0.00110 0.00091 D8 3.13274 0.00017 0.01770 -0.02887 -0.01120 3.12154 D9 -3.13062 -0.00017 -0.01261 0.01607 0.00346 -3.12716 D10 0.00011 0.00002 0.00826 -0.01487 -0.00664 -0.00653 D11 3.08346 0.00013 0.00261 -0.00145 0.00114 3.08460 D12 0.95184 -0.00025 -0.00205 -0.00161 -0.00365 0.94820 D13 -1.06865 -0.00001 -0.00130 -0.00323 -0.00457 -1.07322 D14 -1.04607 0.00021 0.00356 -0.00076 0.00278 -1.04328 D15 3.10550 -0.00018 -0.00110 -0.00092 -0.00200 3.10350 D16 1.08501 0.00007 -0.00035 -0.00254 -0.00293 1.08208 D17 1.07065 -0.00011 0.00208 -0.00210 -0.00005 1.07060 D18 -1.06097 -0.00050 -0.00259 -0.00226 -0.00483 -1.06580 D19 -3.08146 -0.00025 -0.00184 -0.00389 -0.00576 -3.08722 D20 -0.96370 0.00011 -0.00034 -0.00290 -0.00323 -0.96693 D21 -3.08857 0.00014 -0.00004 0.00238 0.00235 -3.08622 D22 1.14481 -0.00001 0.00039 -0.00001 0.00040 1.14521 D23 1.06332 0.00010 0.00094 0.00188 0.00280 1.06611 D24 -1.06156 0.00013 0.00123 0.00717 0.00838 -1.05317 D25 -3.11136 -0.00002 0.00167 0.00477 0.00643 -3.10493 D26 -3.11617 0.00014 0.00024 -0.00113 -0.00090 -3.11707 D27 1.04214 0.00017 0.00054 0.00416 0.00469 1.04683 D28 -1.00766 0.00002 0.00097 0.00176 0.00273 -1.00493 D29 0.99711 0.00031 0.00294 0.00004 0.00297 1.00008 D30 -2.13436 0.00013 -0.01647 0.02889 0.01239 -2.12197 D31 3.13815 -0.00020 0.00232 -0.00893 -0.00661 3.13154 D32 0.00668 -0.00037 -0.01709 0.01992 0.00281 0.00949 D33 -1.00433 -0.00037 0.00166 -0.00683 -0.00516 -1.00949 D34 2.14738 -0.00055 -0.01775 0.02202 0.00426 2.15164 D35 -0.94999 0.00020 -0.00128 -0.00232 -0.00362 -0.95361 D36 -3.09486 0.00020 0.00384 0.00125 0.00511 -3.08975 D37 1.07559 -0.00053 -0.00265 -0.00574 -0.00833 1.06726 D38 -3.10834 0.00034 0.00088 0.00097 0.00180 -3.10653 D39 1.02997 0.00033 0.00600 0.00453 0.01054 1.04051 D40 -1.08276 -0.00040 -0.00049 -0.00246 -0.00290 -1.08566 D41 1.06436 0.00039 -0.00058 -0.00082 -0.00143 1.06293 D42 -1.08051 0.00038 0.00454 0.00274 0.00730 -1.07321 D43 3.08994 -0.00035 -0.00195 -0.00425 -0.00614 3.08380 D44 3.07649 -0.00021 -0.00166 0.00508 0.00338 3.07988 D45 -1.15815 0.00004 -0.00148 0.00800 0.00650 -1.15165 D46 0.95540 -0.00027 -0.00072 0.00632 0.00557 0.96097 D47 1.04852 -0.00024 -0.00113 -0.00169 -0.00279 1.04573 D48 3.09706 0.00001 -0.00094 0.00123 0.00033 3.09739 D49 -1.07258 -0.00030 -0.00018 -0.00045 -0.00059 -1.07317 D50 -1.05496 -0.00010 -0.00328 0.00495 0.00166 -1.05331 D51 0.99358 0.00015 -0.00309 0.00788 0.00478 0.99836 D52 3.10713 -0.00016 -0.00234 0.00619 0.00385 3.11098 D53 -0.00136 0.00010 0.00185 0.00245 0.00431 0.00295 D54 2.12700 -0.00024 -0.00133 -0.00757 -0.00891 2.11810 D55 -2.12682 0.00009 0.00600 0.00045 0.00639 -2.12043 D56 -2.11662 -0.00021 -0.00090 0.00382 0.00293 -2.11369 D57 0.01174 -0.00055 -0.00409 -0.00621 -0.01028 0.00146 D58 2.04111 -0.00022 0.00324 0.00181 0.00501 2.04611 D59 2.11781 0.00020 0.00368 0.00365 0.00736 2.12517 D60 -2.03701 -0.00013 0.00049 -0.00638 -0.00586 -2.04287 D61 -0.00764 0.00019 0.00782 0.00164 0.00943 0.00179 D62 -1.08211 0.00004 -0.00254 0.03791 0.03542 -1.04669 D63 2.10524 -0.00078 0.00164 -0.02866 -0.02725 2.07800 D64 1.05183 0.00035 -0.00404 0.03716 0.03320 1.08504 D65 -2.04400 -0.00047 0.00014 -0.02940 -0.02946 -2.07346 D66 3.12293 0.00057 -0.00325 0.04020 0.03697 -3.12329 D67 0.02709 -0.00025 0.00093 -0.02636 -0.02569 0.00140 D68 -2.09402 0.00014 -0.01158 0.02479 0.01328 -2.08074 D69 1.09437 -0.00027 -0.03947 -0.01568 -0.05488 1.03949 D70 -0.01389 -0.00003 -0.01446 0.02367 0.00938 -0.00451 D71 -3.10868 -0.00044 -0.04235 -0.01680 -0.05878 3.11573 D72 2.05773 0.00001 -0.01425 0.02741 0.01316 2.07090 D73 -1.03706 -0.00040 -0.04213 -0.01306 -0.05499 -1.09205 D74 0.00649 -0.00004 -0.00019 -0.00155 -0.00174 0.00475 D75 2.12179 -0.00005 -0.00142 -0.00524 -0.00666 2.11513 D76 -2.08711 -0.00002 0.00021 -0.00743 -0.00723 -2.09435 D77 -2.10335 -0.00010 0.00122 -0.00228 -0.00107 -2.10441 D78 0.01195 -0.00011 -0.00002 -0.00597 -0.00599 0.00597 D79 2.08623 -0.00008 0.00161 -0.00817 -0.00656 2.07967 D80 2.10489 -0.00006 0.00015 -0.00013 0.00001 2.10491 D81 -2.06299 -0.00007 -0.00109 -0.00383 -0.00491 -2.06790 D82 0.01129 -0.00004 0.00054 -0.00602 -0.00548 0.00581 D83 -0.03744 0.00033 -0.01021 0.04336 0.03312 -0.00432 D84 3.14134 -0.00036 -0.00673 -0.01117 -0.01768 3.12366 D85 0.03214 -0.00024 0.01551 -0.04219 -0.02655 0.00559 D86 3.13547 0.00016 0.03810 -0.00978 0.02934 -3.11838 Item Value Threshold Converged? Maximum Force 0.011598 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.069876 0.001800 NO RMS Displacement 0.010333 0.001200 NO Predicted change in Energy=-3.643843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295890 0.053079 -0.132804 2 6 0 0.196519 -0.088507 -0.017643 3 6 0 -0.631222 2.348775 -0.110344 4 6 0 -1.726848 1.323227 -0.180433 5 1 0 -1.923786 -0.840584 -0.182106 6 1 0 -2.766347 1.645450 -0.281045 7 6 0 0.856730 0.634298 -1.203675 8 1 0 1.972046 0.586797 -1.097018 9 6 0 0.356934 2.098802 -1.260620 10 1 0 1.207274 2.824654 -1.185663 11 1 0 -1.026844 3.393227 -0.163052 12 1 0 0.519604 -1.158410 0.010113 13 6 0 0.140931 2.105475 1.196653 14 1 0 1.007765 2.811240 1.253993 15 1 0 -0.531609 2.322279 2.064548 16 6 0 0.627652 0.661432 1.253618 17 1 0 1.742288 0.629705 1.346269 18 1 0 0.197701 0.142170 2.147318 19 6 0 0.469955 0.060281 -2.547625 20 6 0 -0.267909 2.219514 -2.626925 21 8 0 0.593364 -1.043017 -3.055040 22 8 0 -0.174723 1.015946 -3.336546 23 8 0 -0.833169 3.135824 -3.190205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503527 0.000000 3 C 2.390085 2.575673 0.000000 4 C 1.342114 2.391409 1.502351 0.000000 5 H 1.093306 2.255739 3.442075 2.172755 0.000000 6 H 2.172525 3.443046 2.254454 1.092936 2.626798 7 C 2.473530 1.537855 2.519683 2.862957 3.309100 8 H 3.448763 2.184853 3.294707 3.881272 4.248762 9 C 2.861604 2.520922 1.536904 2.471936 3.873611 10 H 3.880202 3.297333 2.182393 3.445845 4.923884 11 H 3.351102 3.693269 1.118112 2.185224 4.327819 12 H 2.187270 1.117965 3.693136 3.352816 2.471460 13 C 2.836237 2.508219 1.537419 2.448852 3.852700 14 H 3.851946 3.268595 2.182102 3.427809 4.898182 15 H 3.249885 3.267657 2.177333 2.732516 4.121809 16 C 2.447913 1.537657 2.508442 2.835163 3.290470 17 H 3.427927 2.183000 3.272686 3.853142 4.235301 18 H 2.727217 2.177216 3.263933 3.243025 3.300414 19 C 2.991592 2.549062 3.519962 3.467647 3.483853 20 C 3.459888 3.514400 2.545954 2.986161 4.252443 21 O 3.648310 3.208482 4.655652 4.387010 3.825019 22 O 3.528185 3.517493 3.520398 3.530518 4.056650 23 O 4.366364 4.639151 3.185243 3.625314 5.103913 6 7 8 9 10 6 H 0.000000 7 C 3.873030 0.000000 8 H 4.923305 1.121411 0.000000 9 C 3.304539 1.548486 2.218448 0.000000 10 H 4.242466 2.218302 2.366588 1.120517 0.000000 11 H 2.468707 3.498919 4.212088 2.189757 2.521962 12 H 4.329420 2.191059 2.526079 3.500094 4.215160 13 C 3.293551 2.904876 3.304587 2.466758 2.707349 14 H 4.237845 3.286642 3.377164 2.693405 2.447836 15 H 3.309676 3.931672 4.390408 3.449086 3.720210 16 C 3.852625 2.468096 2.708958 2.908731 3.311432 17 H 4.899764 2.699342 2.454441 3.297473 3.393335 18 H 4.116113 3.450458 3.724474 3.932913 4.395875 19 C 4.257205 1.511719 2.153545 2.413446 3.168649 20 C 3.474895 2.409017 3.166035 1.507245 2.149324 21 O 5.119625 2.512031 2.896706 3.625860 4.339393 22 O 4.055721 2.399727 3.131816 2.400979 3.131715 23 O 3.797579 3.613820 4.329920 2.493002 2.877226 11 12 13 14 15 11 H 0.000000 12 H 4.810289 0.000000 13 C 2.206989 3.493454 0.000000 14 H 2.546834 4.188515 1.119283 0.000000 15 H 2.520791 4.176236 1.119176 1.807140 0.000000 16 C 3.493854 2.206763 1.524928 2.183154 2.181721 17 H 4.193232 2.545118 2.182803 2.303722 2.924268 18 H 4.172132 2.522454 2.182098 2.928851 2.300352 19 C 4.362926 2.833673 4.279100 4.723274 5.233728 20 C 2.832712 4.357123 3.847064 4.127833 4.700002 21 O 5.537953 3.068211 5.309858 5.796101 6.229042 22 O 4.055692 4.050931 4.672965 5.068965 5.568275 23 O 3.044245 5.523811 4.610317 4.821337 5.325902 16 17 18 19 20 16 C 0.000000 17 H 1.118930 0.000000 18 H 1.119460 1.806964 0.000000 19 C 3.851714 4.135878 4.703543 0.000000 20 C 4.276478 4.728071 5.227384 2.283203 0.000000 21 O 4.633665 4.846601 5.350303 1.220642 3.401350 22 O 4.673231 5.074729 5.565514 1.396889 1.400293 23 O 5.291898 5.787332 6.205950 3.401471 1.215084 21 22 23 21 O 0.000000 22 O 2.215521 0.000000 23 O 4.417689 2.224601 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 0.984072 -0.672973 1.459035 2 6 0 1.063538 -1.293155 0.091682 3 6 0 1.077630 1.282477 0.087916 4 6 0 0.992088 0.669115 1.456684 5 1 0 0.914643 -1.313398 2.342411 6 1 0 0.924602 1.313376 2.336958 7 6 0 -0.108228 -0.773494 -0.757974 8 1 0 -0.026116 -1.182687 -1.798829 9 6 0 -0.100954 0.774976 -0.757931 10 1 0 -0.016606 1.183882 -1.797759 11 1 0 1.071530 2.399954 0.125110 12 1 0 1.045246 -2.410259 0.131540 13 6 0 2.358782 0.749079 -0.573742 14 1 0 2.424451 1.134399 -1.622556 15 1 0 3.247588 1.135093 -0.013767 16 6 0 2.352547 -0.775825 -0.568025 17 1 0 2.421262 -1.169302 -1.613233 18 1 0 3.235059 -1.165183 0.000098 19 6 0 -1.464279 -1.135766 -0.196567 20 6 0 -1.448878 1.147385 -0.195617 21 8 0 -2.014434 -2.197833 0.046970 22 8 0 -2.204143 0.008639 0.110415 23 8 0 -1.966370 2.219595 0.047274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078851 0.8830664 0.6605533 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 473.3012256990 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002629 0.000917 0.003513 Ang= 0.51 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) = -0.159867817993 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 0.001631380 -0.002221607 -0.001463537 2 6 -0.000023753 -0.000201408 0.000107371 3 6 -0.000291562 0.001073877 0.000502525 4 6 -0.000044704 0.001801446 -0.002065240 5 1 -0.000023069 -0.000386744 0.000679578 6 1 -0.000586923 0.000376062 0.000903781 7 6 0.000857399 -0.000597054 0.000868773 8 1 -0.000187902 0.000046191 0.000072157 9 6 0.002375074 -0.001888642 0.002818050 10 1 0.000586016 0.000193178 0.000177616 11 1 0.000004034 0.000142044 0.000256070 12 1 -0.000039601 -0.000069256 0.000170794 13 6 0.000033963 0.000960984 -0.000774322 14 1 -0.000032204 0.000163788 0.000085000 15 1 -0.000179454 0.000160294 -0.000183679 16 6 0.000490403 -0.000835739 -0.000850963 17 1 0.000249864 -0.000184587 0.000023912 18 1 0.000019075 -0.000155096 -0.000278705 19 6 -0.003494849 -0.003172672 0.001185897 20 6 -0.001023979 -0.007593102 0.004375643 21 8 0.001663164 0.001245208 0.000801205 22 8 0.001641974 0.003974597 -0.000241344 23 8 -0.003624347 0.007168239 -0.007170580 ------------------------------------------------------------------- Cartesian Forces: Max 0.007593102 RMS 0.002031555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010415807 RMS 0.001061147 Search for a local minimum. Step number 23 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 20 21 23 22 DE= 5.61D-06 DEPred=-3.64D-04 R=-1.54D-02 Trust test=-1.54D-02 RLast= 1.52D-01 DXMaxT set to 1.01D+00 ITU= -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50269. Iteration 1 RMS(Cart)= 0.00521313 RMS(Int)= 0.00006261 Iteration 2 RMS(Cart)= 0.00004931 RMS(Int)= 0.00003106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84125 -0.00061 -0.00062 0.00000 -0.00062 2.84063 R2 2.53623 0.00274 0.00700 0.00000 0.00700 2.54323 R3 2.06605 0.00030 0.00026 0.00000 0.00026 2.06631 R4 2.90612 -0.00169 -0.00316 0.00000 -0.00316 2.90297 R5 2.11265 0.00006 -0.00054 0.00000 -0.00054 2.11211 R6 2.90575 -0.00073 -0.00026 0.00000 -0.00026 2.90549 R7 2.83903 0.00010 0.00051 0.00000 0.00050 2.83953 R8 2.90433 -0.00092 0.00011 0.00000 0.00011 2.90443 R9 2.11293 0.00012 0.00006 0.00000 0.00006 2.11298 R10 2.90530 -0.00059 -0.00019 0.00000 -0.00019 2.90511 R11 2.06535 0.00059 0.00047 0.00000 0.00047 2.06582 R12 2.11916 -0.00018 0.00030 0.00000 0.00030 2.11946 R13 2.92622 0.00050 0.00358 0.00000 0.00360 2.92981 R14 2.85673 -0.00077 0.00641 0.00000 0.00642 2.86315 R15 2.11747 0.00058 0.00112 0.00000 0.00112 2.11859 R16 2.84828 0.00355 0.00640 0.00000 0.00639 2.85467 R17 2.11514 0.00008 0.00008 0.00000 0.00008 2.11522 R18 2.11494 0.00000 0.00026 0.00000 0.00026 2.11520 R19 2.88170 0.00144 0.00281 0.00000 0.00281 2.88450 R20 2.11447 0.00026 0.00009 0.00000 0.00009 2.11456 R21 2.11547 -0.00016 0.00044 0.00000 0.00044 2.11591 R22 2.30668 -0.00129 0.00339 0.00000 0.00339 2.31007 R23 2.63974 0.00172 0.00173 0.00000 0.00173 2.64146 R24 2.64617 -0.00179 -0.00377 0.00000 -0.00378 2.64239 R25 2.29618 0.01042 0.00503 0.00000 0.00503 2.30120 A1 1.99387 -0.00008 0.00089 0.00000 0.00089 1.99476 A2 2.09041 -0.00022 -0.00095 0.00000 -0.00095 2.08945 A3 2.19883 0.00030 0.00008 0.00000 0.00008 2.19891 A4 1.89948 -0.00031 -0.00254 0.00000 -0.00253 1.89695 A5 1.95938 -0.00017 -0.00021 0.00000 -0.00021 1.95917 A6 1.87099 0.00065 0.00115 0.00000 0.00116 1.87215 A7 1.92291 0.00045 0.00173 0.00000 0.00173 1.92464 A8 1.86294 -0.00065 -0.00134 0.00000 -0.00135 1.86160 A9 1.94464 0.00000 0.00104 0.00000 0.00104 1.94567 A10 1.89964 -0.00050 -0.00181 0.00000 -0.00180 1.89783 A11 1.95780 0.00005 0.00088 0.00000 0.00088 1.95868 A12 1.87329 0.00054 0.00128 0.00000 0.00128 1.87457 A13 1.92213 0.00055 0.00434 0.00000 0.00434 1.92647 A14 1.86253 -0.00061 -0.00328 0.00000 -0.00329 1.85924 A15 1.94508 -0.00008 -0.00173 0.00000 -0.00173 1.94335 A16 1.99347 -0.00020 0.00009 0.00000 0.00010 1.99356 A17 2.19899 0.00031 0.00003 0.00000 0.00003 2.19902 A18 2.09054 -0.00009 -0.00005 0.00000 -0.00005 2.09049 A19 1.91104 -0.00006 0.00004 0.00000 0.00003 1.91107 A20 1.91167 0.00059 0.00162 0.00000 0.00162 1.91329 A21 1.97940 -0.00041 -0.00184 0.00000 -0.00184 1.97756 A22 1.94397 -0.00027 -0.00279 0.00000 -0.00279 1.94118 A23 1.89962 0.00023 0.00319 0.00000 0.00320 1.90282 A24 1.81712 -0.00010 -0.00033 0.00000 -0.00033 1.81679 A25 1.91115 0.00020 0.00092 0.00000 0.00092 1.91207 A26 1.90975 0.00008 0.00438 0.00000 0.00438 1.91413 A27 1.98110 -0.00040 -0.00027 0.00000 -0.00027 1.98083 A28 1.94470 -0.00032 0.00075 0.00000 0.00078 1.94548 A29 1.81614 0.00027 0.00154 0.00000 0.00153 1.81767 A30 1.90008 0.00016 -0.00758 0.00000 -0.00758 1.89250 A31 1.90999 -0.00002 -0.00071 0.00000 -0.00071 1.90928 A32 1.90370 -0.00024 -0.00168 0.00000 -0.00168 1.90202 A33 1.91975 0.00008 0.00130 0.00000 0.00130 1.92105 A34 1.87917 -0.00002 -0.00016 0.00000 -0.00016 1.87901 A35 1.92624 0.00006 0.00059 0.00000 0.00060 1.92683 A36 1.92439 0.00013 0.00059 0.00000 0.00059 1.92498 A37 1.91928 0.00022 0.00121 0.00000 0.00121 1.92049 A38 1.91127 -0.00007 0.00068 0.00000 0.00068 1.91195 A39 1.90298 -0.00031 -0.00241 0.00000 -0.00241 1.90057 A40 1.92612 0.00006 0.00128 0.00000 0.00129 1.92741 A41 1.92462 0.00007 -0.00086 0.00000 -0.00086 1.92376 A42 1.87899 0.00002 0.00002 0.00000 0.00002 1.87901 A43 2.32802 -0.00113 -0.00189 0.00000 -0.00175 2.32626 A44 1.93949 -0.00003 -0.00478 0.00000 -0.00468 1.93481 A45 2.01557 0.00117 0.00632 0.00000 0.00646 2.02203 A46 1.94223 -0.00128 -0.00454 0.00000 -0.00443 1.93780 A47 2.30970 0.00307 0.00464 0.00000 0.00481 2.31451 A48 2.03108 -0.00177 -0.00044 0.00000 -0.00027 2.03081 A49 1.90978 0.00112 0.00776 0.00000 0.00770 1.91748 D1 -0.99922 0.00007 -0.00080 0.00000 -0.00080 -1.00002 D2 -3.13260 -0.00017 -0.00108 0.00000 -0.00108 -3.13368 D3 1.00956 -0.00051 -0.00304 0.00000 -0.00304 1.00653 D4 2.12977 0.00053 0.00135 0.00000 0.00135 2.13111 D5 -0.00362 0.00029 0.00107 0.00000 0.00107 -0.00255 D6 -2.14463 -0.00005 -0.00089 0.00000 -0.00089 -2.14552 D7 0.00091 -0.00001 0.00055 0.00000 0.00055 0.00146 D8 3.12154 0.00057 0.00563 0.00000 0.00563 3.12717 D9 -3.12716 -0.00050 -0.00174 0.00000 -0.00174 -3.12890 D10 -0.00653 0.00009 0.00334 0.00000 0.00334 -0.00319 D11 3.08460 0.00022 -0.00057 0.00000 -0.00057 3.08403 D12 0.94820 0.00022 0.00183 0.00000 0.00183 0.95003 D13 -1.07322 0.00020 0.00230 0.00000 0.00230 -1.07092 D14 -1.04328 0.00010 -0.00140 0.00000 -0.00139 -1.04468 D15 3.10350 0.00010 0.00100 0.00000 0.00100 3.10451 D16 1.08208 0.00008 0.00147 0.00000 0.00148 1.08356 D17 1.07060 -0.00004 0.00002 0.00000 0.00003 1.07063 D18 -1.06580 -0.00004 0.00243 0.00000 0.00243 -1.06337 D19 -3.08722 -0.00006 0.00290 0.00000 0.00290 -3.08432 D20 -0.96693 0.00025 0.00163 0.00000 0.00162 -0.96531 D21 -3.08622 0.00009 -0.00118 0.00000 -0.00119 -3.08740 D22 1.14521 0.00028 -0.00020 0.00000 -0.00020 1.14500 D23 1.06611 -0.00011 -0.00141 0.00000 -0.00140 1.06471 D24 -1.05317 -0.00027 -0.00421 0.00000 -0.00421 -1.05738 D25 -3.10493 -0.00008 -0.00323 0.00000 -0.00323 -3.10816 D26 -3.11707 0.00002 0.00045 0.00000 0.00046 -3.11662 D27 1.04683 -0.00014 -0.00236 0.00000 -0.00235 1.04447 D28 -1.00493 0.00005 -0.00137 0.00000 -0.00137 -1.00630 D29 1.00008 -0.00014 -0.00150 0.00000 -0.00150 0.99859 D30 -2.12197 -0.00069 -0.00623 0.00000 -0.00623 -2.12820 D31 3.13154 0.00024 0.00332 0.00000 0.00332 3.13486 D32 0.00949 -0.00031 -0.00141 0.00000 -0.00141 0.00807 D33 -1.00949 0.00054 0.00259 0.00000 0.00259 -1.00690 D34 2.15164 -0.00001 -0.00214 0.00000 -0.00214 2.14950 D35 -0.95361 -0.00016 0.00182 0.00000 0.00183 -0.95178 D36 -3.08975 0.00007 -0.00257 0.00000 -0.00257 -3.09232 D37 1.06726 0.00007 0.00419 0.00000 0.00418 1.07144 D38 -3.10653 -0.00024 -0.00091 0.00000 -0.00090 -3.10743 D39 1.04051 -0.00002 -0.00530 0.00000 -0.00529 1.03522 D40 -1.08566 -0.00001 0.00146 0.00000 0.00145 -1.08421 D41 1.06293 -0.00009 0.00072 0.00000 0.00072 1.06365 D42 -1.07321 0.00013 -0.00367 0.00000 -0.00367 -1.07688 D43 3.08380 0.00014 0.00309 0.00000 0.00307 3.08687 D44 3.07988 -0.00025 -0.00170 0.00000 -0.00170 3.07818 D45 -1.15165 -0.00042 -0.00327 0.00000 -0.00327 -1.15491 D46 0.96097 -0.00036 -0.00280 0.00000 -0.00280 0.95817 D47 1.04573 0.00037 0.00140 0.00000 0.00140 1.04713 D48 3.09739 0.00020 -0.00017 0.00000 -0.00017 3.09722 D49 -1.07317 0.00026 0.00030 0.00000 0.00029 -1.07288 D50 -1.05331 0.00013 -0.00083 0.00000 -0.00083 -1.05413 D51 0.99836 -0.00004 -0.00240 0.00000 -0.00240 0.99596 D52 3.11098 0.00002 -0.00193 0.00000 -0.00193 3.10904 D53 0.00295 0.00009 -0.00217 0.00000 -0.00217 0.00079 D54 2.11810 0.00011 0.00448 0.00000 0.00448 2.12257 D55 -2.12043 0.00030 -0.00321 0.00000 -0.00320 -2.12363 D56 -2.11369 -0.00005 -0.00147 0.00000 -0.00147 -2.11516 D57 0.00146 -0.00003 0.00517 0.00000 0.00517 0.00663 D58 2.04611 0.00016 -0.00252 0.00000 -0.00251 2.04361 D59 2.12517 -0.00014 -0.00370 0.00000 -0.00370 2.12147 D60 -2.04287 -0.00012 0.00295 0.00000 0.00294 -2.03993 D61 0.00179 0.00007 -0.00474 0.00000 -0.00473 -0.00295 D62 -1.04669 -0.00056 -0.01781 0.00000 -0.01782 -1.06451 D63 2.07800 0.00090 0.01370 0.00000 0.01374 2.09174 D64 1.08504 -0.00074 -0.01669 0.00000 -0.01671 1.06833 D65 -2.07346 0.00073 0.01481 0.00000 0.01485 -2.05861 D66 -3.12329 -0.00100 -0.01859 0.00000 -0.01860 3.14130 D67 0.00140 0.00047 0.01292 0.00000 0.01296 0.01436 D68 -2.08074 -0.00080 -0.00668 0.00000 -0.00669 -2.08742 D69 1.03949 0.00078 0.02759 0.00000 0.02755 1.06705 D70 -0.00451 -0.00059 -0.00472 0.00000 -0.00474 -0.00925 D71 3.11573 0.00098 0.02955 0.00000 0.02950 -3.13796 D72 2.07090 -0.00075 -0.00662 0.00000 -0.00662 2.06428 D73 -1.09205 0.00083 0.02765 0.00000 0.02762 -1.06443 D74 0.00475 -0.00004 0.00087 0.00000 0.00087 0.00563 D75 2.11513 0.00005 0.00335 0.00000 0.00335 2.11848 D76 -2.09435 0.00015 0.00364 0.00000 0.00364 -2.09071 D77 -2.10441 -0.00011 0.00054 0.00000 0.00054 -2.10388 D78 0.00597 -0.00002 0.00301 0.00000 0.00301 0.00898 D79 2.07967 0.00008 0.00330 0.00000 0.00330 2.08297 D80 2.10491 -0.00021 -0.00001 0.00000 -0.00001 2.10490 D81 -2.06790 -0.00012 0.00247 0.00000 0.00247 -2.06543 D82 0.00581 -0.00001 0.00275 0.00000 0.00275 0.00856 D83 -0.00432 -0.00087 -0.01665 0.00000 -0.01662 -0.02094 D84 3.12366 0.00029 0.00889 0.00000 0.00884 3.13250 D85 0.00559 0.00092 0.01335 0.00000 0.01332 0.01891 D86 -3.11838 -0.00045 -0.01475 0.00000 -0.01488 -3.13326 Item Value Threshold Converged? Maximum Force 0.010416 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.034918 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-1.819655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294742 0.049382 -0.131731 2 6 0 0.197363 -0.091282 -0.015813 3 6 0 -0.634658 2.349863 -0.108467 4 6 0 -1.728819 1.322396 -0.179016 5 1 0 -1.921417 -0.845368 -0.179880 6 1 0 -2.769441 1.643210 -0.275105 7 6 0 0.853525 0.631949 -1.201668 8 1 0 1.969256 0.587145 -1.096529 9 6 0 0.353625 2.098438 -1.258394 10 1 0 1.204729 2.824976 -1.190195 11 1 0 -1.031333 3.394137 -0.157300 12 1 0 0.520729 -1.160785 0.012536 13 6 0 0.141310 2.106463 1.196134 14 1 0 1.007484 2.813318 1.250796 15 1 0 -0.529973 2.324161 2.064956 16 6 0 0.629463 0.661344 1.253365 17 1 0 1.744075 0.628934 1.346648 18 1 0 0.198581 0.142362 2.147072 19 6 0 0.460713 0.055939 -2.546840 20 6 0 -0.271752 2.222557 -2.627882 21 8 0 0.597402 -1.045528 -3.059125 22 8 0 -0.171016 1.021166 -3.336210 23 8 0 -0.814691 3.146880 -3.205586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503197 0.000000 3 C 2.393422 2.580704 0.000000 4 C 1.345817 2.394848 1.502616 0.000000 5 H 1.093443 2.254949 3.445338 2.176304 0.000000 6 H 2.176139 3.446392 2.254867 1.093183 2.630824 7 C 2.469656 1.536184 2.522104 2.861998 3.305574 8 H 3.445825 2.183533 3.296029 3.880487 4.246137 9 C 2.860964 2.522557 1.536961 2.470601 3.873629 10 H 3.882219 3.301290 2.186141 3.447598 4.925947 11 H 3.355208 3.698358 1.118142 2.186108 4.331993 12 H 2.186608 1.117679 3.697866 3.356091 2.469937 13 C 2.838495 2.510386 1.537320 2.450139 3.855070 14 H 3.853696 3.270672 2.181517 3.428493 4.900131 15 H 3.253449 3.270012 2.176095 2.734260 4.125691 16 C 2.448582 1.537520 2.510715 2.837287 3.291103 17 H 3.428688 2.183421 3.276786 3.856103 4.235527 18 H 2.726097 2.175468 3.264170 3.243152 3.299198 19 C 2.985702 2.548946 3.522441 3.464759 3.476981 20 C 3.464097 3.520912 2.548599 2.988357 4.257496 21 O 3.653584 3.214400 4.664015 4.394701 3.830739 22 O 3.532112 3.521119 3.521182 3.533464 4.063284 23 O 4.390163 4.656672 3.203091 3.650274 5.130086 6 7 8 9 10 6 H 0.000000 7 C 3.873893 0.000000 8 H 4.923947 1.121569 0.000000 9 C 3.305696 1.550390 2.218213 0.000000 10 H 4.245938 2.221001 2.366677 1.121110 0.000000 11 H 2.469948 3.503295 4.214841 2.193023 2.528001 12 H 4.332476 2.190648 2.526562 3.502245 4.219088 13 C 3.294180 2.903601 3.302427 2.463706 2.709555 14 H 4.238242 3.285827 3.375025 2.689725 2.448976 15 H 3.309804 3.930456 4.388435 3.446208 3.722367 16 C 3.853937 2.465412 2.706022 2.906933 3.314095 17 H 4.902109 2.699445 2.453889 3.298339 3.398392 18 H 4.114443 3.447130 3.722106 3.930327 4.398421 19 C 4.256067 1.515116 2.159000 2.417305 3.172004 20 C 3.479893 2.414615 3.168868 1.510628 2.147055 21 O 5.129884 2.515884 2.898169 3.631333 4.340800 22 O 4.063141 2.399468 3.128148 2.398559 3.122785 23 O 3.830116 3.622639 4.330210 2.501150 2.871146 11 12 13 14 15 11 H 0.000000 12 H 4.815086 0.000000 13 C 2.205669 3.495679 0.000000 14 H 2.544967 4.190908 1.119325 0.000000 15 H 2.516869 4.178666 1.119314 1.807181 0.000000 16 C 3.495193 2.207177 1.526414 2.184926 2.183560 17 H 4.196557 2.545491 2.185087 2.307225 2.925928 18 H 4.170953 2.521550 2.182947 2.931150 2.301691 19 C 4.368028 2.834506 4.279781 4.724843 5.234019 20 C 2.837840 4.364268 3.848012 4.126692 4.701035 21 O 5.548332 3.074779 5.315101 5.799507 6.235542 22 O 4.059139 4.056294 4.670927 5.063724 5.567696 23 O 3.065961 5.540364 4.622936 4.826067 5.341960 16 17 18 19 20 16 C 0.000000 17 H 1.118978 0.000000 18 H 1.119693 1.807203 0.000000 19 C 3.851824 4.139395 4.702020 0.000000 20 C 4.279445 4.732872 5.229589 2.288516 0.000000 21 O 4.638104 4.850724 5.354870 1.222436 3.409073 22 O 4.672734 5.074503 5.565544 1.397802 1.398291 23 O 5.305254 5.797428 6.221318 3.408008 1.217743 21 22 23 21 O 0.000000 22 O 2.222266 0.000000 23 O 4.426256 2.224869 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 0.991005 -0.679441 1.455574 2 6 0 1.070776 -1.293073 0.085649 3 6 0 1.076297 1.287609 0.094725 4 6 0 0.994920 0.666362 1.460479 5 1 0 0.926549 -1.324998 2.335754 6 1 0 0.931404 1.305805 2.344859 7 6 0 -0.104109 -0.772448 -0.756049 8 1 0 -0.024021 -1.174819 -1.799888 9 6 0 -0.101855 0.777931 -0.750517 10 1 0 -0.027643 1.191833 -1.789779 11 1 0 1.070327 2.404924 0.137308 12 1 0 1.056989 -2.410115 0.120783 13 6 0 2.355526 0.759974 -0.574998 14 1 0 2.415244 1.150944 -1.622121 15 1 0 3.245001 1.147265 -0.016695 16 6 0 2.354729 -0.766439 -0.576234 17 1 0 2.423404 -1.156266 -1.622862 18 1 0 3.239690 -1.154411 -0.010517 19 6 0 -1.458994 -1.141475 -0.187120 20 6 0 -1.453029 1.147032 -0.184751 21 8 0 -2.010126 -2.208682 0.040193 22 8 0 -2.202595 0.004119 0.110406 23 8 0 -1.988345 2.217520 0.039728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3046545 0.8812447 0.6584933 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 472.9886608040 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001297 0.000462 0.001731 Ang= 0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001332 -0.000455 -0.001782 Ang= -0.26 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) = -0.160053703295 A.U. after 8 cycles NFock= 7 Conv=0.59D-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 -0.000285955 0.002391638 -0.001202195 2 6 -0.000694860 0.000890650 0.000256490 3 6 0.000389884 -0.000307441 0.000243268 4 6 0.001756028 -0.002560644 -0.001401746 5 1 -0.000082186 -0.000062393 0.000617997 6 1 -0.000269892 0.000114644 0.000731838 7 6 -0.000538897 -0.000077525 -0.001546722 8 1 -0.000408472 -0.000159159 -0.000434342 9 6 0.000516237 -0.001607791 0.000570312 10 1 0.000259599 -0.000222903 0.000623679 11 1 0.000096080 -0.000011702 -0.000061491 12 1 0.000082418 -0.000202325 0.000224399 13 6 0.000048350 0.000101480 -0.000407388 14 1 0.000004812 -0.000006181 0.000115367 15 1 0.000003494 -0.000033584 -0.000114632 16 6 -0.000234314 -0.000237572 -0.000325331 17 1 0.000099385 -0.000018098 -0.000054195 18 1 0.000143160 0.000035515 -0.000218593 19 6 0.000200689 -0.002759376 0.000889720 20 6 0.000674894 -0.003910946 0.003806639 21 8 -0.000369495 0.005973570 0.002650622 22 8 0.000203280 0.000450087 -0.001551778 23 8 -0.001594239 0.002220054 -0.003411918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973570 RMS 0.001384074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006534551 RMS 0.000797435 Search for a local minimum. Step number 24 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 20 21 23 22 24 ITU= 0 -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00438 0.00570 0.00666 0.00811 Eigenvalues --- 0.01063 0.01522 0.02094 0.02488 0.03071 Eigenvalues --- 0.03420 0.03835 0.04122 0.04515 0.04680 Eigenvalues --- 0.04775 0.04930 0.05096 0.05145 0.05386 Eigenvalues --- 0.05588 0.06176 0.07420 0.07916 0.07967 Eigenvalues --- 0.08050 0.08236 0.08795 0.09475 0.10131 Eigenvalues --- 0.10929 0.12301 0.15251 0.15881 0.16144 Eigenvalues --- 0.18024 0.18550 0.22764 0.23712 0.25639 Eigenvalues --- 0.26860 0.27122 0.27606 0.28097 0.29304 Eigenvalues --- 0.29889 0.31116 0.31228 0.31410 0.31448 Eigenvalues --- 0.31536 0.31572 0.31581 0.31582 0.31585 Eigenvalues --- 0.31638 0.32079 0.36059 0.42078 0.62535 Eigenvalues --- 0.71051 1.16056 1.20968 RFO step: Lambda=-2.54896163D-04 EMin= 3.78889890D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00579217 RMS(Int)= 0.00005468 Iteration 2 RMS(Cart)= 0.00004601 RMS(Int)= 0.00002355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84063 -0.00051 0.00000 0.00048 0.00048 2.84112 R2 2.54323 -0.00248 0.00000 -0.00179 -0.00178 2.54145 R3 2.06631 0.00007 0.00000 0.00092 0.00092 2.06723 R4 2.90297 -0.00067 0.00000 -0.00063 -0.00063 2.90234 R5 2.11211 0.00022 0.00000 0.00151 0.00151 2.11362 R6 2.90549 -0.00072 0.00000 -0.00009 -0.00009 2.90540 R7 2.83953 -0.00028 0.00000 0.00138 0.00139 2.84092 R8 2.90443 -0.00124 0.00000 -0.00376 -0.00377 2.90067 R9 2.11298 -0.00004 0.00000 -0.00009 -0.00009 2.11290 R10 2.90511 -0.00050 0.00000 -0.00101 -0.00102 2.90410 R11 2.06582 0.00023 0.00000 0.00149 0.00149 2.06731 R12 2.11946 -0.00044 0.00000 -0.00114 -0.00114 2.11832 R13 2.92981 -0.00190 0.00000 -0.00454 -0.00456 2.92526 R14 2.86315 -0.00318 0.00000 -0.00972 -0.00971 2.85345 R15 2.11859 0.00009 0.00000 -0.00062 -0.00062 2.11797 R16 2.85467 0.00074 0.00000 0.00186 0.00184 2.85652 R17 2.11522 0.00001 0.00000 0.00008 0.00008 2.11530 R18 2.11520 -0.00010 0.00000 -0.00056 -0.00056 2.11464 R19 2.88450 -0.00043 0.00000 -0.00080 -0.00081 2.88369 R20 2.11456 0.00010 0.00000 0.00057 0.00057 2.11514 R21 2.11591 -0.00025 0.00000 -0.00080 -0.00080 2.11511 R22 2.31007 -0.00653 0.00000 -0.00429 -0.00429 2.30578 R23 2.64146 -0.00057 0.00000 -0.00057 -0.00056 2.64091 R24 2.64239 -0.00114 0.00000 0.00050 0.00049 2.64288 R25 2.30120 0.00401 0.00000 0.00460 0.00460 2.30580 A1 1.99476 0.00003 0.00000 -0.00133 -0.00135 1.99342 A2 2.08945 -0.00002 0.00000 0.00051 0.00038 2.08983 A3 2.19891 0.00000 0.00000 0.00106 0.00093 2.19985 A4 1.89695 -0.00029 0.00000 -0.00027 -0.00026 1.89669 A5 1.95917 0.00002 0.00000 0.00048 0.00047 1.95964 A6 1.87215 0.00037 0.00000 0.00188 0.00189 1.87404 A7 1.92464 0.00023 0.00000 0.00182 0.00181 1.92645 A8 1.86160 -0.00007 0.00000 -0.00128 -0.00128 1.86032 A9 1.94567 -0.00027 0.00000 -0.00268 -0.00268 1.94299 A10 1.89783 -0.00038 0.00000 -0.00209 -0.00208 1.89575 A11 1.95868 0.00014 0.00000 0.00103 0.00102 1.95970 A12 1.87457 0.00024 0.00000 0.00138 0.00139 1.87596 A13 1.92647 0.00009 0.00000 -0.00092 -0.00092 1.92555 A14 1.85924 0.00006 0.00000 0.00040 0.00040 1.85964 A15 1.94335 -0.00015 0.00000 0.00016 0.00016 1.94351 A16 1.99356 0.00027 0.00000 0.00067 0.00066 1.99422 A17 2.19902 -0.00009 0.00000 0.00085 0.00074 2.19976 A18 2.09049 -0.00017 0.00000 -0.00120 -0.00132 2.08918 A19 1.91107 0.00013 0.00000 0.00117 0.00117 1.91224 A20 1.91329 0.00001 0.00000 -0.00032 -0.00032 1.91297 A21 1.97756 -0.00001 0.00000 0.00039 0.00038 1.97794 A22 1.94118 0.00008 0.00000 0.00324 0.00324 1.94442 A23 1.90282 -0.00013 0.00000 -0.00454 -0.00454 1.89828 A24 1.81679 -0.00009 0.00000 0.00010 0.00011 1.81690 A25 1.91207 0.00017 0.00000 0.00151 0.00151 1.91358 A26 1.91413 -0.00017 0.00000 -0.00255 -0.00255 1.91157 A27 1.98083 -0.00001 0.00000 -0.00264 -0.00263 1.97820 A28 1.94548 -0.00009 0.00000 -0.00136 -0.00135 1.94412 A29 1.81767 -0.00029 0.00000 -0.00193 -0.00194 1.81573 A30 1.89250 0.00039 0.00000 0.00702 0.00703 1.89953 A31 1.90928 0.00012 0.00000 0.00148 0.00148 1.91076 A32 1.90202 0.00007 0.00000 -0.00027 -0.00026 1.90175 A33 1.92105 -0.00028 0.00000 -0.00050 -0.00051 1.92054 A34 1.87901 -0.00005 0.00000 -0.00021 -0.00021 1.87880 A35 1.92683 0.00015 0.00000 -0.00005 -0.00005 1.92678 A36 1.92498 0.00000 0.00000 -0.00043 -0.00042 1.92456 A37 1.92049 -0.00015 0.00000 -0.00007 -0.00007 1.92042 A38 1.91195 0.00006 0.00000 -0.00021 -0.00021 1.91175 A39 1.90057 -0.00004 0.00000 0.00047 0.00047 1.90105 A40 1.92741 0.00010 0.00000 -0.00057 -0.00057 1.92684 A41 1.92376 0.00006 0.00000 0.00061 0.00062 1.92437 A42 1.87901 -0.00003 0.00000 -0.00023 -0.00023 1.87878 A43 2.32626 -0.00090 0.00000 -0.00372 -0.00381 2.32246 A44 1.93481 0.00164 0.00000 0.00667 0.00663 1.94144 A45 2.02203 -0.00074 0.00000 -0.00321 -0.00329 2.01874 A46 1.93780 0.00016 0.00000 0.00254 0.00250 1.94030 A47 2.31451 0.00182 0.00000 0.00429 0.00429 2.31880 A48 2.03081 -0.00199 0.00000 -0.00695 -0.00696 2.02386 A49 1.91748 -0.00143 0.00000 -0.00758 -0.00757 1.90992 D1 -1.00002 0.00003 0.00000 0.00079 0.00079 -0.99923 D2 -3.13368 -0.00008 0.00000 -0.00163 -0.00162 -3.13530 D3 1.00653 -0.00001 0.00000 0.00014 0.00014 1.00667 D4 2.13111 0.00032 0.00000 0.02464 0.02464 2.15575 D5 -0.00255 0.00021 0.00000 0.02222 0.02222 0.01967 D6 -2.14552 0.00029 0.00000 0.02399 0.02399 -2.12154 D7 0.00146 -0.00002 0.00000 -0.00148 -0.00148 -0.00002 D8 3.12717 0.00037 0.00000 0.02194 0.02196 -3.13406 D9 -3.12890 -0.00033 0.00000 -0.02707 -0.02708 3.12720 D10 -0.00319 0.00005 0.00000 -0.00365 -0.00364 -0.00684 D11 3.08403 0.00018 0.00000 0.00490 0.00491 3.08894 D12 0.95003 -0.00002 0.00000 0.00033 0.00034 0.95037 D13 -1.07092 0.00010 0.00000 0.00018 0.00019 -1.07073 D14 -1.04468 0.00015 0.00000 0.00650 0.00650 -1.03818 D15 3.10451 -0.00004 0.00000 0.00192 0.00193 3.10643 D16 1.08356 0.00007 0.00000 0.00178 0.00178 1.08533 D17 1.07063 -0.00008 0.00000 0.00351 0.00350 1.07414 D18 -1.06337 -0.00027 0.00000 -0.00107 -0.00107 -1.06444 D19 -3.08432 -0.00016 0.00000 -0.00121 -0.00122 -3.08554 D20 -0.96531 0.00018 0.00000 0.00091 0.00090 -0.96441 D21 -3.08740 0.00012 0.00000 0.00179 0.00179 -3.08562 D22 1.14500 0.00014 0.00000 0.00192 0.00191 1.14691 D23 1.06471 -0.00001 0.00000 0.00087 0.00088 1.06559 D24 -1.05738 -0.00007 0.00000 0.00176 0.00177 -1.05562 D25 -3.10816 -0.00005 0.00000 0.00189 0.00189 -3.10627 D26 -3.11662 0.00008 0.00000 0.00073 0.00073 -3.11589 D27 1.04447 0.00002 0.00000 0.00162 0.00162 1.04609 D28 -1.00630 0.00004 0.00000 0.00174 0.00174 -1.00456 D29 0.99859 0.00008 0.00000 0.00149 0.00149 1.00008 D30 -2.12820 -0.00028 0.00000 -0.02036 -0.02035 -2.14855 D31 3.13486 0.00002 0.00000 -0.00045 -0.00046 3.13440 D32 0.00807 -0.00034 0.00000 -0.02231 -0.02230 -0.01422 D33 -1.00690 0.00008 0.00000 0.00135 0.00135 -1.00556 D34 2.14950 -0.00028 0.00000 -0.02050 -0.02049 2.12900 D35 -0.95178 0.00002 0.00000 -0.00131 -0.00132 -0.95310 D36 -3.09232 0.00013 0.00000 0.00106 0.00105 -3.09127 D37 1.07144 -0.00023 0.00000 -0.00432 -0.00434 1.06710 D38 -3.10743 0.00005 0.00000 -0.00060 -0.00060 -3.10803 D39 1.03522 0.00016 0.00000 0.00177 0.00177 1.03698 D40 -1.08421 -0.00021 0.00000 -0.00361 -0.00362 -1.08783 D41 1.06365 0.00015 0.00000 -0.00052 -0.00051 1.06314 D42 -1.07688 0.00026 0.00000 0.00185 0.00185 -1.07503 D43 3.08687 -0.00011 0.00000 -0.00353 -0.00353 3.08334 D44 3.07818 -0.00023 0.00000 0.00051 0.00051 3.07869 D45 -1.15491 -0.00019 0.00000 0.00094 0.00095 -1.15397 D46 0.95817 -0.00032 0.00000 -0.00007 -0.00006 0.95811 D47 1.04713 0.00006 0.00000 0.00205 0.00204 1.04917 D48 3.09722 0.00011 0.00000 0.00248 0.00248 3.09970 D49 -1.07288 -0.00002 0.00000 0.00148 0.00147 -1.07141 D50 -1.05413 0.00001 0.00000 0.00282 0.00282 -1.05132 D51 0.99596 0.00006 0.00000 0.00325 0.00325 0.99921 D52 3.10904 -0.00007 0.00000 0.00225 0.00225 3.11129 D53 0.00079 0.00010 0.00000 0.00118 0.00118 0.00197 D54 2.12257 -0.00006 0.00000 -0.00190 -0.00190 2.12067 D55 -2.12363 0.00019 0.00000 0.00462 0.00462 -2.11902 D56 -2.11516 -0.00013 0.00000 -0.00219 -0.00219 -2.11735 D57 0.00663 -0.00029 0.00000 -0.00528 -0.00528 0.00135 D58 2.04361 -0.00004 0.00000 0.00124 0.00124 2.04485 D59 2.12147 0.00003 0.00000 0.00153 0.00152 2.12300 D60 -2.03993 -0.00013 0.00000 -0.00156 -0.00156 -2.04149 D61 -0.00295 0.00013 0.00000 0.00496 0.00496 0.00201 D62 -1.06451 -0.00025 0.00000 -0.02216 -0.02214 -1.08665 D63 2.09174 0.00004 0.00000 0.00150 0.00151 2.09324 D64 1.06833 -0.00019 0.00000 -0.02368 -0.02367 1.04465 D65 -2.05861 0.00011 0.00000 -0.00002 -0.00002 -2.05863 D66 3.14130 -0.00021 0.00000 -0.02204 -0.02202 3.11928 D67 0.01436 0.00009 0.00000 0.00162 0.00163 0.01599 D68 -2.08742 -0.00032 0.00000 -0.00943 -0.00945 -2.09687 D69 1.06705 0.00026 0.00000 0.00231 0.00231 1.06936 D70 -0.00925 -0.00030 0.00000 -0.01022 -0.01024 -0.01948 D71 -3.13796 0.00028 0.00000 0.00151 0.00152 -3.13644 D72 2.06428 -0.00037 0.00000 -0.00948 -0.00950 2.05478 D73 -1.06443 0.00021 0.00000 0.00225 0.00226 -1.06218 D74 0.00563 -0.00004 0.00000 -0.00154 -0.00154 0.00408 D75 2.11848 0.00000 0.00000 -0.00222 -0.00222 2.11626 D76 -2.09071 0.00007 0.00000 -0.00248 -0.00248 -2.09319 D77 -2.10388 -0.00011 0.00000 -0.00303 -0.00303 -2.10691 D78 0.00898 -0.00007 0.00000 -0.00371 -0.00371 0.00527 D79 2.08297 0.00000 0.00000 -0.00397 -0.00397 2.07901 D80 2.10490 -0.00013 0.00000 -0.00247 -0.00247 2.10243 D81 -2.06543 -0.00009 0.00000 -0.00314 -0.00315 -2.06858 D82 0.00856 -0.00002 0.00000 -0.00340 -0.00340 0.00516 D83 -0.02094 -0.00027 0.00000 -0.00816 -0.00815 -0.02909 D84 3.13250 -0.00003 0.00000 0.01100 0.01105 -3.13964 D85 0.01891 0.00034 0.00000 0.01161 0.01158 0.03049 D86 -3.13326 -0.00011 0.00000 0.00205 0.00207 -3.13119 Item Value Threshold Converged? Maximum Force 0.006535 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.039159 0.001800 NO RMS Displacement 0.005798 0.001200 NO Predicted change in Energy=-1.284322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297761 0.050674 -0.136155 2 6 0 0.194339 -0.091049 -0.018138 3 6 0 -0.633018 2.350165 -0.109766 4 6 0 -1.728873 1.323684 -0.183924 5 1 0 -1.927366 -0.843517 -0.162615 6 1 0 -2.770788 1.647823 -0.262147 7 6 0 0.852190 0.632604 -1.202367 8 1 0 1.967364 0.583424 -1.099729 9 6 0 0.353949 2.097159 -1.257810 10 1 0 1.205945 2.821780 -1.185874 11 1 0 -1.027055 3.395342 -0.159579 12 1 0 0.517519 -1.161384 0.012431 13 6 0 0.141211 2.105583 1.195015 14 1 0 1.007899 2.811634 1.252713 15 1 0 -0.531173 2.322196 2.062878 16 6 0 0.627921 0.660389 1.251177 17 1 0 1.742938 0.627520 1.343095 18 1 0 0.198356 0.141234 2.144886 19 6 0 0.462225 0.060320 -2.544177 20 6 0 -0.275693 2.218563 -2.626662 21 8 0 0.618124 -1.034287 -3.060248 22 8 0 -0.166882 1.020953 -3.340694 23 8 0 -0.820957 3.140848 -3.210540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503454 0.000000 3 C 2.393792 2.579233 0.000000 4 C 1.344877 2.393261 1.503350 0.000000 5 H 1.093929 2.255817 3.446409 2.176376 0.000000 6 H 2.176367 3.446041 2.255341 1.093971 2.632118 7 C 2.469360 1.535852 2.519848 2.859493 3.314506 8 H 3.445771 2.183660 3.295965 3.879285 4.252442 9 C 2.859084 2.520023 1.534966 2.467720 3.879617 10 H 3.879366 3.297200 2.182251 3.444032 4.929412 11 H 3.355687 3.696854 1.118097 2.187443 4.333416 12 H 2.187784 1.118479 3.697248 3.355651 2.471668 13 C 2.839948 2.509931 1.536783 2.451541 3.849592 14 H 3.855894 3.271469 2.182180 3.430429 4.896842 15 H 3.253185 3.268141 2.175209 2.734892 4.113868 16 C 2.450447 1.537470 2.509477 2.837949 3.284819 17 H 3.430274 2.183451 3.274672 3.856152 4.231105 18 H 2.729417 2.175464 3.264048 3.245883 3.288312 19 C 2.982652 2.544711 3.517002 3.459450 3.492693 20 C 3.456442 3.515628 2.545539 2.979850 4.263318 21 O 3.660339 3.213056 4.661032 4.397916 3.861631 22 O 3.534035 3.522274 3.524625 3.535061 4.083594 23 O 4.385016 4.654828 3.205511 3.645106 5.137038 6 7 8 9 10 6 H 0.000000 7 C 3.878228 0.000000 8 H 4.927938 1.120967 0.000000 9 C 3.310171 1.547979 2.217992 0.000000 10 H 4.248041 2.217635 2.365886 1.120779 0.000000 11 H 2.470819 3.500241 4.213942 2.190562 2.523598 12 H 4.333590 2.192289 2.526520 3.501195 4.216095 13 C 3.288252 2.902172 3.304187 2.462047 2.704668 14 H 4.234116 3.286310 3.379271 2.690882 2.446637 15 H 3.297939 3.928134 4.389544 3.443987 3.717735 16 C 3.849208 2.463930 2.706805 2.904201 3.308314 17 H 4.898117 2.696820 2.453507 3.294515 3.390991 18 H 4.108460 3.445729 3.721888 3.927873 4.392553 19 C 4.263825 1.509979 2.150700 2.411468 3.166033 20 C 3.484562 2.411638 3.168045 1.511604 2.152903 21 O 5.148574 2.506997 2.877685 3.622779 4.327593 22 O 4.080532 2.400367 3.125438 2.401644 3.125840 23 O 3.837184 3.622632 4.332514 2.506561 2.882604 11 12 13 14 15 11 H 0.000000 12 H 4.814462 0.000000 13 C 2.205277 3.494737 0.000000 14 H 2.544862 4.190900 1.119369 0.000000 15 H 2.517311 4.176052 1.119020 1.806837 0.000000 16 C 3.494159 2.205796 1.525984 2.184546 2.182649 17 H 4.194249 2.544110 2.184520 2.306253 2.926020 18 H 4.171500 2.519136 2.182702 2.929568 2.301202 19 C 4.361952 2.834054 4.274074 4.720578 5.227607 20 C 2.834758 4.360967 3.846009 4.129030 4.697637 21 O 5.544557 3.076952 5.309755 5.791776 6.231636 22 O 4.061663 4.058872 4.673756 5.068139 5.569966 23 O 3.068485 5.539698 4.626711 4.834638 5.344446 16 17 18 19 20 16 C 0.000000 17 H 1.119282 0.000000 18 H 1.119269 1.806953 0.000000 19 C 3.846070 4.131928 4.697179 0.000000 20 C 4.275753 4.729192 5.225676 2.282397 0.000000 21 O 4.632539 4.839033 5.352708 1.220164 3.401167 22 O 4.674078 5.073468 5.567665 1.397508 1.398553 23 O 5.306491 5.798790 6.222321 3.402976 1.220179 21 22 23 21 O 0.000000 22 O 2.217859 0.000000 23 O 4.418744 2.222321 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 0.991049 -0.667982 1.461326 2 6 0 1.070715 -1.290947 0.095331 3 6 0 1.076019 1.288257 0.084318 4 6 0 0.993818 0.676879 1.455275 5 1 0 0.950208 -1.307558 2.347866 6 1 0 0.949581 1.324532 2.335820 7 6 0 -0.104303 -0.776154 -0.749159 8 1 0 -0.028522 -1.188670 -1.788705 9 6 0 -0.101550 0.771815 -0.753979 10 1 0 -0.025725 1.177203 -1.796120 11 1 0 1.068613 2.405841 0.117364 12 1 0 1.059686 -2.408570 0.137678 13 6 0 2.354468 0.756574 -0.582453 14 1 0 2.415140 1.140177 -1.632288 15 1 0 3.243796 1.146997 -0.026691 16 6 0 2.353315 -0.769381 -0.573039 17 1 0 2.418909 -1.166027 -1.617626 18 1 0 3.239424 -1.154122 -0.007753 19 6 0 -1.454592 -1.139850 -0.179527 20 6 0 -1.451233 1.142542 -0.183136 21 8 0 -2.008837 -2.205515 0.034877 22 8 0 -2.205521 0.002277 0.111475 23 8 0 -1.992810 2.213198 0.038737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074626 0.8811762 0.6591439 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 473.1214352219 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001991 -0.000310 -0.000310 Ang= 0.23 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) = -0.160148402786 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.000172109 0.001255383 0.000569477 2 6 -0.000379546 -0.000040877 0.000345768 3 6 -0.000700960 -0.000309010 0.000067466 4 6 0.000615889 -0.000861642 0.000327512 5 1 0.000222794 0.000215653 -0.000307257 6 1 0.000279814 -0.000081185 -0.000009303 7 6 -0.000326227 -0.000252852 0.000846064 8 1 0.000235823 0.000075045 0.000030526 9 6 0.000000783 -0.000204535 -0.000695494 10 1 0.000314884 0.000149520 -0.000140188 11 1 -0.000127776 0.000005273 0.000063752 12 1 -0.000120668 0.000244631 -0.000033739 13 6 -0.000112246 0.000056542 -0.000045690 14 1 -0.000057837 0.000027885 0.000001497 15 1 -0.000122999 0.000067349 0.000090871 16 6 -0.000070860 -0.000322557 -0.000304080 17 1 -0.000038478 -0.000083800 -0.000085316 18 1 0.000016763 -0.000069293 -0.000020322 19 6 0.001154498 -0.001585001 -0.001567308 20 6 -0.000654110 0.001172276 -0.000403047 21 8 -0.000346706 -0.000009991 0.000474620 22 8 -0.000357879 0.001519493 0.000829836 23 8 0.000402935 -0.000968306 -0.000035646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585001 RMS 0.000526313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092796 RMS 0.000254860 Search for a local minimum. Step number 25 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 20 21 23 22 24 25 DE= -9.47D-05 DEPred=-1.28D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 1.6986D+00 2.5644D-01 Trust test= 7.37D-01 RLast= 8.55D-02 DXMaxT set to 1.01D+00 ITU= 1 0 -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00375 0.00443 0.00633 0.00685 0.00821 Eigenvalues --- 0.01072 0.01697 0.02104 0.02630 0.03178 Eigenvalues --- 0.03422 0.03876 0.04116 0.04532 0.04694 Eigenvalues --- 0.04809 0.04921 0.05098 0.05166 0.05396 Eigenvalues --- 0.05582 0.06205 0.07502 0.07917 0.07987 Eigenvalues --- 0.08037 0.08244 0.08783 0.09483 0.10150 Eigenvalues --- 0.10749 0.12280 0.15304 0.15930 0.16054 Eigenvalues --- 0.18509 0.18573 0.23282 0.25570 0.25974 Eigenvalues --- 0.27054 0.27599 0.27844 0.28401 0.29456 Eigenvalues --- 0.29971 0.31148 0.31214 0.31409 0.31471 Eigenvalues --- 0.31566 0.31578 0.31580 0.31583 0.31620 Eigenvalues --- 0.31893 0.32180 0.36941 0.41371 0.62518 Eigenvalues --- 0.71106 1.14615 1.21761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-2.09121010D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79408 0.20592 Iteration 1 RMS(Cart)= 0.00312932 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84112 -0.00062 -0.00010 -0.00157 -0.00167 2.83945 R2 2.54145 -0.00109 0.00037 -0.00337 -0.00300 2.53845 R3 2.06723 -0.00030 -0.00019 -0.00047 -0.00066 2.06657 R4 2.90234 0.00004 0.00013 0.00010 0.00023 2.90257 R5 2.11362 -0.00027 -0.00031 -0.00027 -0.00058 2.11304 R6 2.90540 -0.00053 0.00002 -0.00130 -0.00128 2.90412 R7 2.84092 -0.00057 -0.00029 -0.00127 -0.00156 2.83936 R8 2.90067 0.00058 0.00078 0.00114 0.00192 2.90258 R9 2.11290 0.00005 0.00002 0.00002 0.00004 2.11294 R10 2.90410 -0.00009 0.00021 0.00007 0.00027 2.90437 R11 2.06731 -0.00029 -0.00031 -0.00039 -0.00070 2.06661 R12 2.11832 0.00023 0.00023 0.00023 0.00046 2.11878 R13 2.92526 0.00050 0.00094 0.00011 0.00105 2.92630 R14 2.85345 0.00081 0.00200 -0.00023 0.00178 2.85522 R15 2.11797 0.00033 0.00013 0.00074 0.00086 2.11883 R16 2.85652 0.00003 -0.00038 -0.00092 -0.00131 2.85521 R17 2.11530 -0.00003 -0.00002 -0.00008 -0.00010 2.11520 R18 2.11464 0.00016 0.00011 0.00025 0.00036 2.11501 R19 2.88369 0.00015 0.00017 0.00048 0.00064 2.88434 R20 2.11514 -0.00004 -0.00012 -0.00001 -0.00013 2.11501 R21 2.11511 0.00001 0.00017 -0.00021 -0.00005 2.11506 R22 2.30578 -0.00024 0.00088 -0.00194 -0.00106 2.30472 R23 2.64091 0.00077 0.00011 0.00156 0.00168 2.64259 R24 2.64288 -0.00065 -0.00010 -0.00013 -0.00023 2.64265 R25 2.30580 -0.00089 -0.00095 0.00025 -0.00070 2.30510 A1 1.99342 0.00034 0.00028 0.00074 0.00100 1.99442 A2 2.08983 -0.00021 -0.00008 -0.00108 -0.00117 2.08866 A3 2.19985 -0.00013 -0.00019 0.00047 0.00026 2.20010 A4 1.89669 -0.00002 0.00005 0.00040 0.00045 1.89714 A5 1.95964 0.00016 -0.00010 -0.00011 -0.00021 1.95943 A6 1.87404 -0.00023 -0.00039 -0.00001 -0.00040 1.87364 A7 1.92645 -0.00017 -0.00037 0.00024 -0.00013 1.92632 A8 1.86032 0.00032 0.00026 -0.00036 -0.00009 1.86023 A9 1.94299 -0.00005 0.00055 -0.00017 0.00038 1.94337 A10 1.89575 0.00001 0.00043 -0.00012 0.00030 1.89605 A11 1.95970 0.00013 -0.00021 -0.00012 -0.00032 1.95938 A12 1.87596 -0.00027 -0.00029 -0.00067 -0.00096 1.87500 A13 1.92555 -0.00005 0.00019 0.00070 0.00089 1.92644 A14 1.85964 0.00022 -0.00008 0.00021 0.00012 1.85977 A15 1.94351 -0.00003 -0.00003 -0.00002 -0.00005 1.94346 A16 1.99422 0.00014 -0.00014 0.00065 0.00052 1.99474 A17 2.19976 -0.00006 -0.00015 0.00027 0.00013 2.19989 A18 2.08918 -0.00007 0.00027 -0.00097 -0.00068 2.08849 A19 1.91224 0.00002 -0.00024 0.00029 0.00005 1.91229 A20 1.91297 -0.00007 0.00007 0.00015 0.00021 1.91318 A21 1.97794 0.00010 -0.00008 0.00132 0.00124 1.97918 A22 1.94442 0.00007 -0.00067 -0.00070 -0.00137 1.94305 A23 1.89828 -0.00008 0.00093 -0.00163 -0.00069 1.89758 A24 1.81690 -0.00004 -0.00002 0.00055 0.00053 1.81743 A25 1.91358 -0.00031 -0.00031 -0.00069 -0.00100 1.91259 A26 1.91157 0.00021 0.00053 0.00042 0.00095 1.91252 A27 1.97820 -0.00005 0.00054 0.00040 0.00094 1.97914 A28 1.94412 0.00002 0.00028 -0.00181 -0.00153 1.94259 A29 1.81573 0.00030 0.00040 0.00142 0.00182 1.81754 A30 1.89953 -0.00017 -0.00145 0.00022 -0.00122 1.89830 A31 1.91076 0.00000 -0.00030 0.00015 -0.00016 1.91060 A32 1.90175 0.00000 0.00005 -0.00030 -0.00025 1.90151 A33 1.92054 -0.00008 0.00010 -0.00006 0.00005 1.92059 A34 1.87880 -0.00002 0.00004 -0.00016 -0.00012 1.87868 A35 1.92678 0.00011 0.00001 0.00023 0.00024 1.92702 A36 1.92456 0.00001 0.00009 0.00014 0.00022 1.92478 A37 1.92042 -0.00002 0.00001 -0.00031 -0.00029 1.92013 A38 1.91175 -0.00007 0.00004 -0.00051 -0.00047 1.91128 A39 1.90105 -0.00003 -0.00010 -0.00027 -0.00037 1.90067 A40 1.92684 0.00015 0.00012 0.00048 0.00060 1.92744 A41 1.92437 -0.00003 -0.00013 0.00057 0.00045 1.92482 A42 1.87878 0.00000 0.00005 0.00003 0.00008 1.87885 A43 2.32246 0.00014 0.00078 -0.00041 0.00036 2.32282 A44 1.94144 -0.00081 -0.00136 -0.00241 -0.00378 1.93766 A45 2.01874 0.00068 0.00068 0.00310 0.00376 2.02250 A46 1.94030 -0.00031 -0.00052 -0.00223 -0.00274 1.93756 A47 2.31880 0.00078 -0.00088 0.00961 0.00873 2.32752 A48 2.02386 -0.00046 0.00143 -0.00748 -0.00605 2.01781 A49 1.90992 0.00087 0.00156 0.00269 0.00425 1.91417 D1 -0.99923 -0.00013 -0.00016 0.00167 0.00150 -0.99772 D2 -3.13530 0.00000 0.00033 0.00116 0.00149 -3.13381 D3 1.00667 0.00011 -0.00003 0.00145 0.00142 1.00809 D4 2.15575 -0.00023 -0.00507 -0.00744 -0.01251 2.14324 D5 0.01967 -0.00010 -0.00458 -0.00796 -0.01253 0.00715 D6 -2.12154 0.00001 -0.00494 -0.00767 -0.01260 -2.13414 D7 -0.00002 0.00003 0.00031 -0.00206 -0.00176 -0.00178 D8 -3.13406 -0.00001 -0.00452 0.00689 0.00236 -3.13170 D9 3.12720 0.00014 0.00558 0.00771 0.01330 3.14050 D10 -0.00684 0.00010 0.00075 0.01666 0.01741 0.01057 D11 3.08894 -0.00014 -0.00101 -0.00118 -0.00219 3.08676 D12 0.95037 -0.00019 -0.00007 -0.00058 -0.00065 0.94972 D13 -1.07073 -0.00015 -0.00004 -0.00216 -0.00220 -1.07293 D14 -1.03818 -0.00006 -0.00134 -0.00089 -0.00223 -1.04041 D15 3.10643 -0.00011 -0.00040 -0.00030 -0.00069 3.10574 D16 1.08533 -0.00008 -0.00037 -0.00187 -0.00224 1.08309 D17 1.07414 -0.00002 -0.00072 -0.00118 -0.00190 1.07224 D18 -1.06444 -0.00007 0.00022 -0.00058 -0.00036 -1.06480 D19 -3.08554 -0.00003 0.00025 -0.00216 -0.00191 -3.08745 D20 -0.96441 0.00013 -0.00018 0.00187 0.00168 -0.96273 D21 -3.08562 0.00000 -0.00037 0.00180 0.00143 -3.08419 D22 1.14691 0.00006 -0.00039 0.00221 0.00182 1.14873 D23 1.06559 0.00015 -0.00018 0.00215 0.00197 1.06756 D24 -1.05562 0.00002 -0.00036 0.00208 0.00171 -1.05390 D25 -3.10627 0.00008 -0.00039 0.00249 0.00210 -3.10417 D26 -3.11589 0.00012 -0.00015 0.00212 0.00197 -3.11392 D27 1.04609 -0.00001 -0.00033 0.00205 0.00171 1.04781 D28 -1.00456 0.00005 -0.00036 0.00246 0.00210 -1.00246 D29 1.00008 0.00005 -0.00031 0.00121 0.00090 1.00098 D30 -2.14855 0.00008 0.00419 -0.00711 -0.00292 -2.15147 D31 3.13440 0.00007 0.00009 0.00194 0.00203 3.13643 D32 -0.01422 0.00011 0.00459 -0.00639 -0.00179 -0.01602 D33 -1.00556 -0.00007 -0.00028 0.00138 0.00110 -1.00446 D34 2.12900 -0.00004 0.00422 -0.00694 -0.00273 2.12628 D35 -0.95310 0.00015 0.00027 0.00098 0.00125 -0.95185 D36 -3.09127 0.00020 -0.00022 0.00340 0.00318 -3.08809 D37 1.06710 0.00029 0.00089 0.00253 0.00343 1.07053 D38 -3.10803 0.00002 0.00012 0.00075 0.00087 -3.10716 D39 1.03698 0.00006 -0.00036 0.00317 0.00281 1.03979 D40 -1.08783 0.00016 0.00074 0.00230 0.00305 -1.08478 D41 1.06314 -0.00005 0.00011 0.00024 0.00034 1.06349 D42 -1.07503 0.00000 -0.00038 0.00266 0.00228 -1.07275 D43 3.08334 0.00009 0.00073 0.00179 0.00252 3.08587 D44 3.07869 0.00001 -0.00011 0.00119 0.00108 3.07977 D45 -1.15397 -0.00002 -0.00020 0.00091 0.00071 -1.15326 D46 0.95811 -0.00006 0.00001 0.00085 0.00086 0.95897 D47 1.04917 0.00002 -0.00042 0.00155 0.00114 1.05031 D48 3.09970 -0.00001 -0.00051 0.00127 0.00076 3.10047 D49 -1.07141 -0.00005 -0.00030 0.00121 0.00091 -1.07049 D50 -1.05132 -0.00003 -0.00058 0.00058 0.00000 -1.05132 D51 0.99921 -0.00006 -0.00067 0.00030 -0.00037 0.99884 D52 3.11129 -0.00011 -0.00046 0.00024 -0.00023 3.11106 D53 0.00197 -0.00002 -0.00024 -0.00061 -0.00085 0.00111 D54 2.12067 0.00005 0.00039 -0.00173 -0.00134 2.11933 D55 -2.11902 0.00003 -0.00095 -0.00154 -0.00249 -2.12150 D56 -2.11735 -0.00003 0.00045 -0.00061 -0.00016 -2.11751 D57 0.00135 0.00003 0.00109 -0.00173 -0.00065 0.00071 D58 2.04485 0.00002 -0.00026 -0.00154 -0.00179 2.04306 D59 2.12300 0.00005 -0.00031 0.00133 0.00102 2.12401 D60 -2.04149 0.00011 0.00032 0.00021 0.00053 -2.04096 D61 0.00201 0.00010 -0.00102 0.00040 -0.00062 0.00140 D62 -1.08665 0.00018 0.00456 0.01061 0.01517 -1.07148 D63 2.09324 -0.00017 -0.00031 0.00061 0.00030 2.09354 D64 1.04465 0.00021 0.00487 0.01069 0.01556 1.06022 D65 -2.05863 -0.00014 0.00000 0.00069 0.00069 -2.05794 D66 3.11928 0.00023 0.00453 0.00940 0.01393 3.13321 D67 0.01599 -0.00012 -0.00034 -0.00061 -0.00094 0.01505 D68 -2.09687 0.00015 0.00195 -0.00038 0.00157 -2.09530 D69 1.06936 0.00017 -0.00048 0.00536 0.00489 1.07425 D70 -0.01948 -0.00007 0.00211 -0.00011 0.00201 -0.01748 D71 -3.13644 -0.00005 -0.00031 0.00564 0.00533 -3.13111 D72 2.05478 0.00004 0.00196 -0.00135 0.00061 2.05539 D73 -1.06218 0.00005 -0.00047 0.00439 0.00393 -1.05824 D74 0.00408 -0.00001 0.00032 -0.00234 -0.00203 0.00206 D75 2.11626 -0.00001 0.00046 -0.00287 -0.00241 2.11385 D76 -2.09319 0.00006 0.00051 -0.00217 -0.00166 -2.09485 D77 -2.10691 -0.00002 0.00062 -0.00264 -0.00202 -2.10892 D78 0.00527 -0.00002 0.00076 -0.00316 -0.00240 0.00287 D79 2.07901 0.00005 0.00082 -0.00247 -0.00165 2.07736 D80 2.10243 -0.00006 0.00051 -0.00267 -0.00216 2.10027 D81 -2.06858 -0.00007 0.00065 -0.00319 -0.00255 -2.07112 D82 0.00516 0.00001 0.00070 -0.00250 -0.00180 0.00336 D83 -0.02909 0.00007 0.00168 0.00051 0.00219 -0.02690 D84 -3.13964 -0.00021 -0.00227 -0.00754 -0.00983 3.13372 D85 0.03049 0.00001 -0.00239 -0.00023 -0.00262 0.02788 D86 -3.13119 0.00002 -0.00043 -0.00466 -0.00507 -3.13626 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.017524 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-2.957725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296946 0.051399 -0.133271 2 6 0 0.194386 -0.090688 -0.017251 3 6 0 -0.634307 2.349847 -0.109195 4 6 0 -1.728356 1.322578 -0.182414 5 1 0 -1.924710 -0.843273 -0.170620 6 1 0 -2.770321 1.646048 -0.257541 7 6 0 0.851601 0.632586 -1.202224 8 1 0 1.967067 0.584798 -1.099435 9 6 0 0.353402 2.097723 -1.258151 10 1 0 1.206886 2.821229 -1.185519 11 1 0 -1.030064 3.394437 -0.158165 12 1 0 0.516970 -1.160892 0.012939 13 6 0 0.140111 2.105432 1.195674 14 1 0 1.005522 2.812913 1.254006 15 1 0 -0.533026 2.320666 2.063544 16 6 0 0.629085 0.660608 1.250945 17 1 0 1.744251 0.628651 1.340543 18 1 0 0.201746 0.140286 2.145010 19 6 0 0.463291 0.059411 -2.545191 20 6 0 -0.274098 2.222147 -2.626953 21 8 0 0.608870 -1.038436 -3.056047 22 8 0 -0.165770 1.023517 -3.339103 23 8 0 -0.815174 3.140670 -3.219813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502571 0.000000 3 C 2.392181 2.579030 0.000000 4 C 1.343289 2.391973 1.502526 0.000000 5 H 1.093581 2.253990 3.444550 2.174765 0.000000 6 H 2.174668 3.444340 2.253862 1.093603 2.630462 7 C 2.469148 1.535975 2.520242 2.858720 3.309119 8 H 3.445544 2.183988 3.295925 3.878325 4.248296 9 C 2.859448 2.520766 1.535980 2.468152 3.875819 10 H 3.879221 3.296857 2.184185 3.444970 4.926001 11 H 3.353766 3.696651 1.118119 2.186504 4.331135 12 H 2.186623 1.118172 3.696707 3.353696 2.469085 13 C 2.837302 2.509398 1.536927 2.450134 3.850339 14 H 3.853810 3.271839 2.182152 3.429065 4.897296 15 H 3.249483 3.267027 2.175294 2.733006 4.115676 16 C 2.448834 1.536793 2.509914 2.837297 3.287001 17 H 3.428444 2.182461 3.274416 3.854859 4.232192 18 H 2.728469 2.174574 3.265361 3.246538 3.294138 19 C 2.985943 2.546629 3.519218 3.461448 3.486542 20 C 3.460754 3.518412 2.546598 2.983264 4.260855 21 O 3.655475 3.210032 4.659386 4.392582 3.844841 22 O 3.535807 3.522196 3.522922 3.534940 4.076525 23 O 4.393454 4.660181 3.214663 3.655838 5.138137 6 7 8 9 10 6 H 0.000000 7 C 3.877867 0.000000 8 H 4.927260 1.121212 0.000000 9 C 3.311023 1.548533 2.217667 0.000000 10 H 4.249749 2.217356 2.363665 1.121237 0.000000 11 H 2.468853 3.501221 4.214601 2.192126 2.527443 12 H 4.331092 2.192068 2.527368 3.501570 4.215397 13 C 3.285344 2.902656 3.304183 2.463090 2.705633 14 H 4.231233 3.287945 3.380495 2.692153 2.447835 15 H 3.293635 3.928365 4.389549 3.445158 3.719444 16 C 3.847413 2.463400 2.705593 2.904628 3.307339 17 H 4.895951 2.694904 2.450524 3.293303 3.387794 18 H 4.107646 3.445090 3.720265 3.928875 4.392059 19 C 4.266967 1.510918 2.151182 2.413143 3.166904 20 C 3.489575 2.413245 3.168129 1.510912 2.151731 21 O 5.143639 2.507567 2.882346 3.623973 4.330532 22 O 4.082555 2.398775 3.123713 2.398712 3.123120 23 O 3.851175 3.624816 4.332361 2.510264 2.886022 11 12 13 14 15 11 H 0.000000 12 H 4.813898 0.000000 13 C 2.205385 3.494247 0.000000 14 H 2.544800 4.191665 1.119316 0.000000 15 H 2.517145 4.174772 1.119213 1.806873 0.000000 16 C 3.494595 2.205242 1.526325 2.184978 2.183258 17 H 4.194345 2.543858 2.185209 2.307425 2.927736 18 H 4.172706 2.517569 2.183309 2.929655 2.302301 19 C 4.364677 2.834793 4.276064 4.723312 5.229375 20 C 2.835607 4.363458 3.846774 4.128956 4.698671 21 O 5.543842 3.072803 5.308557 5.793684 6.228780 22 O 4.060374 4.058813 4.672078 5.066607 5.568309 23 O 3.079653 5.543350 4.634740 4.841220 5.354052 16 17 18 19 20 16 C 0.000000 17 H 1.119216 0.000000 18 H 1.119243 1.806928 0.000000 19 C 3.847022 4.130838 4.698183 0.000000 20 C 4.276943 4.728001 5.228021 2.286450 0.000000 21 O 4.630048 4.837176 5.348469 1.219604 3.405165 22 O 4.672477 5.069831 5.566925 1.398397 1.398430 23 O 5.312652 5.801530 6.230390 3.403490 1.219808 21 22 23 21 O 0.000000 22 O 2.220774 0.000000 23 O 4.418104 2.217722 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 0.995594 -0.669439 1.458299 2 6 0 1.074576 -1.288504 0.091463 3 6 0 1.073664 1.290524 0.088999 4 6 0 0.993862 0.673848 1.456818 5 1 0 0.945361 -1.312197 2.341621 6 1 0 0.951296 1.318258 2.339366 7 6 0 -0.102433 -0.774222 -0.750785 8 1 0 -0.025615 -1.182497 -1.792190 9 6 0 -0.103695 0.774311 -0.751587 10 1 0 -0.028260 1.181166 -1.793677 11 1 0 1.064565 2.407964 0.126914 12 1 0 1.065749 -2.405932 0.131276 13 6 0 2.353358 0.763693 -0.579566 14 1 0 2.413762 1.152049 -1.627611 15 1 0 3.241821 1.153569 -0.021652 16 6 0 2.354772 -0.762628 -0.576582 17 1 0 2.418888 -1.155365 -1.622666 18 1 0 3.242081 -1.148720 -0.014158 19 6 0 -1.453054 -1.143903 -0.183305 20 6 0 -1.454079 1.142546 -0.182623 21 8 0 -1.999497 -2.211341 0.038981 22 8 0 -2.203866 -0.001122 0.109692 23 8 0 -2.007267 2.206756 0.039577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074801 0.8806091 0.6587446 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 473.0930144230 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000866 -0.000117 -0.001392 Ang= -0.19 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) = -0.160163501327 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.000293426 -0.000779333 -0.000663704 2 6 0.000178662 -0.000082094 0.000002255 3 6 0.000152573 0.000106156 -0.000106379 4 6 -0.000397966 0.000775481 0.000537266 5 1 -0.000078707 -0.000058866 0.000233521 6 1 -0.000065271 0.000011119 -0.000206406 7 6 0.000089862 -0.000085553 0.000162282 8 1 0.000084530 0.000050324 0.000085205 9 6 -0.000165365 0.000297985 0.000178837 10 1 0.000036070 0.000052432 0.000005784 11 1 0.000012527 0.000003861 -0.000003958 12 1 -0.000000305 0.000021960 -0.000035107 13 6 0.000034933 0.000051762 -0.000009222 14 1 -0.000017421 -0.000002360 0.000017112 15 1 -0.000037680 0.000001655 -0.000000160 16 6 0.000029500 0.000024922 -0.000004457 17 1 0.000012038 0.000013757 -0.000004060 18 1 0.000012015 0.000004747 0.000054051 19 6 -0.000678501 0.000668966 0.000103848 20 6 0.000036109 -0.000618444 -0.000573740 21 8 0.000046805 -0.000162367 -0.000305893 22 8 0.000381021 -0.000566590 0.000039238 23 8 0.000041143 0.000270479 0.000493686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779333 RMS 0.000272983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757888 RMS 0.000124609 Search for a local minimum. Step number 26 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 20 21 23 22 24 25 26 DE= -1.51D-05 DEPred=-2.96D-05 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.6986D+00 1.4263D-01 Trust test= 5.10D-01 RLast= 4.75D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.00513 0.00623 0.00680 0.00806 Eigenvalues --- 0.01081 0.01673 0.02108 0.02658 0.03240 Eigenvalues --- 0.03414 0.03913 0.04116 0.04528 0.04690 Eigenvalues --- 0.04817 0.04923 0.05098 0.05177 0.05391 Eigenvalues --- 0.05612 0.06216 0.07563 0.07917 0.07993 Eigenvalues --- 0.08102 0.08385 0.08795 0.09479 0.10474 Eigenvalues --- 0.12237 0.12974 0.15331 0.15935 0.16128 Eigenvalues --- 0.18523 0.18581 0.23357 0.25560 0.26012 Eigenvalues --- 0.27051 0.27600 0.28389 0.28540 0.29316 Eigenvalues --- 0.30054 0.31113 0.31239 0.31413 0.31484 Eigenvalues --- 0.31562 0.31574 0.31582 0.31586 0.31623 Eigenvalues --- 0.31887 0.32224 0.36933 0.42028 0.65081 Eigenvalues --- 0.70997 1.12779 1.21266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-5.17187761D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61770 0.31093 0.07137 Iteration 1 RMS(Cart)= 0.00129480 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83945 0.00007 0.00060 -0.00071 -0.00010 2.83934 R2 2.53845 0.00076 0.00127 -0.00040 0.00087 2.53932 R3 2.06657 0.00009 0.00019 -0.00011 0.00007 2.06664 R4 2.90257 -0.00013 -0.00004 -0.00049 -0.00054 2.90203 R5 2.11304 -0.00002 0.00011 -0.00025 -0.00013 2.11290 R6 2.90412 0.00013 0.00050 -0.00034 0.00015 2.90427 R7 2.83936 0.00008 0.00050 -0.00055 -0.00006 2.83931 R8 2.90258 -0.00005 -0.00046 0.00048 0.00002 2.90260 R9 2.11294 0.00000 -0.00001 0.00004 0.00003 2.11297 R10 2.90437 0.00002 -0.00003 -0.00023 -0.00026 2.90411 R11 2.06661 0.00008 0.00016 -0.00010 0.00006 2.06667 R12 2.11878 0.00009 -0.00010 0.00037 0.00028 2.11906 R13 2.92630 0.00000 -0.00008 0.00022 0.00014 2.92645 R14 2.85522 0.00022 0.00001 0.00049 0.00050 2.85572 R15 2.11883 0.00006 -0.00029 0.00050 0.00021 2.11904 R16 2.85521 -0.00003 0.00037 -0.00005 0.00032 2.85553 R17 2.11520 -0.00001 0.00003 -0.00007 -0.00003 2.11516 R18 2.11501 0.00002 -0.00010 0.00019 0.00009 2.11509 R19 2.88434 0.00014 -0.00019 0.00036 0.00017 2.88451 R20 2.11501 0.00001 0.00001 -0.00001 -0.00001 2.11500 R21 2.11506 0.00004 0.00008 0.00000 0.00008 2.11514 R22 2.30472 0.00028 0.00071 -0.00071 0.00000 2.30472 R23 2.64259 -0.00049 -0.00060 0.00036 -0.00024 2.64235 R24 2.64265 0.00008 0.00005 -0.00094 -0.00089 2.64176 R25 2.30510 -0.00005 -0.00006 0.00008 0.00002 2.30512 A1 1.99442 -0.00007 -0.00029 0.00033 0.00004 1.99446 A2 2.08866 0.00005 0.00042 -0.00028 0.00013 2.08879 A3 2.20010 0.00002 -0.00017 -0.00005 -0.00023 2.19988 A4 1.89714 0.00001 -0.00015 -0.00077 -0.00092 1.89622 A5 1.95943 -0.00006 0.00005 -0.00003 0.00002 1.95945 A6 1.87364 0.00006 0.00002 0.00069 0.00071 1.87435 A7 1.92632 0.00004 -0.00008 0.00008 0.00000 1.92632 A8 1.86023 -0.00011 0.00013 -0.00007 0.00005 1.86028 A9 1.94337 0.00006 0.00005 0.00008 0.00013 1.94350 A10 1.89605 0.00003 0.00003 0.00065 0.00068 1.89673 A11 1.95938 -0.00006 0.00005 -0.00011 -0.00006 1.95932 A12 1.87500 0.00006 0.00027 -0.00113 -0.00087 1.87414 A13 1.92644 0.00005 -0.00028 0.00034 0.00006 1.92650 A14 1.85977 -0.00011 -0.00008 0.00014 0.00007 1.85984 A15 1.94346 0.00003 0.00001 0.00011 0.00012 1.94358 A16 1.99474 -0.00010 -0.00025 0.00012 -0.00013 1.99461 A17 2.19989 0.00004 -0.00010 0.00003 -0.00008 2.19981 A18 2.08849 0.00006 0.00035 -0.00008 0.00027 2.08876 A19 1.91229 -0.00006 -0.00010 0.00026 0.00015 1.91244 A20 1.91318 0.00008 -0.00006 -0.00013 -0.00019 1.91299 A21 1.97918 0.00001 -0.00050 0.00025 -0.00025 1.97893 A22 1.94305 -0.00004 0.00029 -0.00029 0.00000 1.94305 A23 1.89758 0.00010 0.00059 0.00015 0.00074 1.89833 A24 1.81743 -0.00010 -0.00021 -0.00027 -0.00048 1.81695 A25 1.91259 0.00008 0.00027 0.00014 0.00041 1.91299 A26 1.91252 -0.00006 -0.00018 0.00012 -0.00006 1.91246 A27 1.97914 0.00006 -0.00017 0.00030 0.00013 1.97927 A28 1.94259 0.00000 0.00068 -0.00070 -0.00002 1.94257 A29 1.81754 -0.00013 -0.00056 0.00018 -0.00038 1.81717 A30 1.89830 0.00004 -0.00003 -0.00007 -0.00010 1.89820 A31 1.91060 0.00000 -0.00005 0.00016 0.00012 1.91072 A32 1.90151 -0.00003 0.00011 -0.00030 -0.00019 1.90132 A33 1.92059 0.00003 0.00002 -0.00027 -0.00025 1.92033 A34 1.87868 0.00001 0.00006 -0.00002 0.00004 1.87873 A35 1.92702 -0.00004 -0.00009 0.00029 0.00020 1.92722 A36 1.92478 0.00003 -0.00006 0.00014 0.00008 1.92486 A37 1.92013 0.00003 0.00012 0.00030 0.00041 1.92054 A38 1.91128 -0.00001 0.00019 -0.00046 -0.00027 1.91101 A39 1.90067 0.00001 0.00011 0.00000 0.00011 1.90078 A40 1.92744 -0.00004 -0.00019 0.00004 -0.00015 1.92729 A41 1.92482 0.00000 -0.00021 0.00021 -0.00001 1.92481 A42 1.87885 0.00000 -0.00001 -0.00010 -0.00011 1.87874 A43 2.32282 0.00010 0.00013 0.00029 0.00044 2.32325 A44 1.93766 0.00021 0.00097 -0.00033 0.00064 1.93830 A45 2.02250 -0.00031 -0.00120 0.00006 -0.00113 2.02137 A46 1.93756 0.00019 0.00087 -0.00004 0.00083 1.93839 A47 2.32752 -0.00074 -0.00364 0.00000 -0.00364 2.32389 A48 2.01781 0.00055 0.00281 0.00002 0.00283 2.02064 A49 1.91417 -0.00017 -0.00108 0.00036 -0.00073 1.91344 D1 -0.99772 -0.00002 -0.00063 -0.00327 -0.00390 -1.00163 D2 -3.13381 -0.00003 -0.00045 -0.00282 -0.00328 -3.13709 D3 1.00809 -0.00011 -0.00055 -0.00339 -0.00394 1.00415 D4 2.14324 0.00010 0.00303 0.00459 0.00762 2.15085 D5 0.00715 0.00009 0.00320 0.00504 0.00824 0.01539 D6 -2.13414 0.00001 0.00310 0.00448 0.00758 -2.12656 D7 -0.00178 0.00008 0.00078 0.00432 0.00509 0.00332 D8 -3.13170 -0.00005 -0.00247 -0.00326 -0.00573 -3.13743 D9 3.14050 -0.00004 -0.00315 -0.00413 -0.00728 3.13321 D10 0.01057 -0.00018 -0.00640 -0.01171 -0.01810 -0.00753 D11 3.08676 0.00003 0.00049 0.00008 0.00057 3.08732 D12 0.94972 0.00005 0.00022 0.00036 0.00059 0.95030 D13 -1.07293 0.00012 0.00083 0.00064 0.00146 -1.07147 D14 -1.04041 -0.00002 0.00039 -0.00041 -0.00002 -1.04043 D15 3.10574 0.00001 0.00013 -0.00013 -0.00001 3.10574 D16 1.08309 0.00008 0.00073 0.00014 0.00087 1.08397 D17 1.07224 0.00001 0.00048 -0.00031 0.00017 1.07240 D18 -1.06480 0.00004 0.00021 -0.00003 0.00018 -1.06462 D19 -3.08745 0.00011 0.00082 0.00024 0.00106 -3.08639 D20 -0.96273 -0.00003 -0.00071 0.00125 0.00054 -0.96219 D21 -3.08419 0.00001 -0.00067 0.00131 0.00063 -3.08356 D22 1.14873 0.00000 -0.00083 0.00169 0.00085 1.14959 D23 1.06756 -0.00005 -0.00082 0.00066 -0.00016 1.06740 D24 -1.05390 -0.00001 -0.00078 0.00072 -0.00006 -1.05397 D25 -3.10417 -0.00002 -0.00094 0.00110 0.00016 -3.10401 D26 -3.11392 -0.00004 -0.00080 0.00076 -0.00004 -3.11396 D27 1.04781 0.00000 -0.00077 0.00082 0.00005 1.04786 D28 -1.00246 -0.00001 -0.00093 0.00120 0.00027 -1.00219 D29 1.00098 -0.00013 -0.00045 -0.00349 -0.00394 0.99704 D30 -2.15147 0.00000 0.00257 0.00356 0.00613 -2.14534 D31 3.13643 -0.00009 -0.00074 -0.00268 -0.00343 3.13300 D32 -0.01602 0.00004 0.00228 0.00436 0.00664 -0.00938 D33 -1.00446 -0.00005 -0.00052 -0.00339 -0.00391 -1.00837 D34 2.12628 0.00008 0.00250 0.00365 0.00616 2.13244 D35 -0.95185 -0.00003 -0.00038 0.00083 0.00045 -0.95140 D36 -3.08809 -0.00005 -0.00129 0.00154 0.00025 -3.08784 D37 1.07053 -0.00010 -0.00100 0.00133 0.00033 1.07086 D38 -3.10716 0.00000 -0.00029 0.00032 0.00003 -3.10712 D39 1.03979 -0.00002 -0.00120 0.00103 -0.00017 1.03962 D40 -1.08478 -0.00007 -0.00091 0.00082 -0.00009 -1.08487 D41 1.06349 -0.00001 -0.00010 -0.00010 -0.00019 1.06330 D42 -1.07275 -0.00003 -0.00100 0.00061 -0.00039 -1.07315 D43 3.08587 -0.00008 -0.00071 0.00040 -0.00031 3.08555 D44 3.07977 0.00003 -0.00045 0.00127 0.00082 3.08059 D45 -1.15326 0.00002 -0.00034 0.00117 0.00083 -1.15242 D46 0.95897 0.00006 -0.00032 0.00098 0.00066 0.95963 D47 1.05031 0.00002 -0.00058 0.00100 0.00042 1.05073 D48 3.10047 0.00001 -0.00047 0.00091 0.00044 3.10090 D49 -1.07049 0.00005 -0.00045 0.00072 0.00026 -1.07023 D50 -1.05132 0.00001 -0.00020 0.00044 0.00024 -1.05108 D51 0.99884 0.00000 -0.00009 0.00034 0.00025 0.99909 D52 3.11106 0.00004 -0.00007 0.00015 0.00008 3.11114 D53 0.00111 0.00000 0.00024 0.00005 0.00029 0.00141 D54 2.11933 -0.00001 0.00065 -0.00016 0.00048 2.11981 D55 -2.12150 -0.00004 0.00062 -0.00048 0.00014 -2.12136 D56 -2.11751 0.00004 0.00022 0.00001 0.00023 -2.11729 D57 0.00071 0.00002 0.00062 -0.00021 0.00042 0.00112 D58 2.04306 0.00000 0.00060 -0.00052 0.00007 2.04313 D59 2.12401 0.00000 -0.00050 0.00012 -0.00038 2.12364 D60 -2.04096 -0.00002 -0.00009 -0.00009 -0.00019 -2.04114 D61 0.00140 -0.00004 -0.00012 -0.00041 -0.00053 0.00087 D62 -1.07148 -0.00004 -0.00422 0.00347 -0.00075 -1.07223 D63 2.09354 0.00010 -0.00022 0.00229 0.00206 2.09561 D64 1.06022 -0.00003 -0.00426 0.00408 -0.00019 1.06003 D65 -2.05794 0.00011 -0.00026 0.00289 0.00263 -2.05531 D66 3.13321 -0.00007 -0.00375 0.00367 -0.00008 3.13313 D67 0.01505 0.00006 0.00024 0.00249 0.00273 0.01778 D68 -2.09530 -0.00003 0.00007 -0.00223 -0.00215 -2.09746 D69 1.07425 -0.00005 -0.00203 -0.00113 -0.00316 1.07108 D70 -0.01748 0.00002 -0.00004 -0.00179 -0.00183 -0.01930 D71 -3.13111 0.00000 -0.00215 -0.00069 -0.00284 -3.13395 D72 2.05539 -0.00003 0.00045 -0.00254 -0.00209 2.05329 D73 -1.05824 -0.00005 -0.00166 -0.00144 -0.00311 -1.06135 D74 0.00206 0.00000 0.00088 -0.00064 0.00024 0.00230 D75 2.11385 -0.00001 0.00108 -0.00100 0.00008 2.11393 D76 -2.09485 -0.00003 0.00081 -0.00096 -0.00015 -2.09500 D77 -2.10892 0.00001 0.00099 -0.00085 0.00013 -2.10879 D78 0.00287 0.00000 0.00118 -0.00121 -0.00003 0.00284 D79 2.07736 -0.00002 0.00091 -0.00118 -0.00026 2.07709 D80 2.10027 0.00001 0.00100 -0.00110 -0.00010 2.10017 D81 -2.07112 0.00000 0.00120 -0.00146 -0.00026 -2.07138 D82 0.00336 -0.00003 0.00093 -0.00142 -0.00049 0.00287 D83 -0.02690 -0.00005 -0.00026 -0.00375 -0.00401 -0.03091 D84 3.13372 0.00005 0.00297 -0.00471 -0.00174 3.13197 D85 0.02788 0.00002 0.00017 0.00347 0.00364 0.03152 D86 -3.13626 0.00002 0.00179 0.00258 0.00436 -3.13190 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008624 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-8.044927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296470 0.051170 -0.135450 2 6 0 0.194662 -0.090867 -0.017522 3 6 0 -0.634160 2.349950 -0.109200 4 6 0 -1.728386 1.322803 -0.180846 5 1 0 -1.924884 -0.843349 -0.166057 6 1 0 -2.770036 1.646051 -0.261575 7 6 0 0.851950 0.632213 -1.202204 8 1 0 1.967562 0.584583 -1.099321 9 6 0 0.353502 2.097347 -1.258102 10 1 0 1.207006 2.821034 -1.185797 11 1 0 -1.029889 3.394554 -0.158477 12 1 0 0.517261 -1.160988 0.012810 13 6 0 0.140035 2.105675 1.195663 14 1 0 1.005372 2.813198 1.254219 15 1 0 -0.533436 2.320886 2.063339 16 6 0 0.628845 0.660695 1.250791 17 1 0 1.743997 0.628749 1.340521 18 1 0 0.201503 0.140359 2.144896 19 6 0 0.462695 0.059330 -2.545319 20 6 0 -0.273953 2.221175 -2.627165 21 8 0 0.607716 -1.038188 -3.057038 22 8 0 -0.163690 1.023964 -3.340480 23 8 0 -0.816790 3.141310 -3.215919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502516 0.000000 3 C 2.392433 2.579329 0.000000 4 C 1.343750 2.392332 1.502496 0.000000 5 H 1.093620 2.254055 3.444758 2.175096 0.000000 6 H 2.175076 3.444689 2.254032 1.093637 2.630688 7 C 2.468052 1.535689 2.520674 2.859759 3.310844 8 H 3.444921 2.183963 3.296334 3.879252 4.249835 9 C 2.858251 2.520426 1.535988 2.468736 3.877021 10 H 3.878501 3.296798 2.184233 3.445453 4.927099 11 H 3.354075 3.696965 1.118136 2.186447 4.331385 12 H 2.186533 1.118101 3.696937 3.354050 2.469202 13 C 2.838379 2.509900 1.536787 2.449216 3.849014 14 H 3.854666 3.272334 2.182103 3.428428 4.896316 15 H 3.250924 3.267516 2.175067 2.731381 4.113237 16 C 2.449494 1.536873 2.509650 2.836285 3.284987 17 H 3.428779 2.182331 3.274119 3.854052 4.230548 18 H 2.729808 2.174756 3.265206 3.245261 3.290852 19 C 2.983655 2.546401 3.519191 3.462360 3.489448 20 C 3.458773 3.517865 2.546857 2.984448 4.263089 21 O 3.653533 3.210403 4.659558 4.393647 3.848350 22 O 3.535780 3.523253 3.524308 3.538484 4.082355 23 O 4.389573 4.658298 3.211123 3.653717 5.138778 6 7 8 9 10 6 H 0.000000 7 C 3.877039 0.000000 8 H 4.926801 1.121358 0.000000 9 C 3.309566 1.548610 2.217849 0.000000 10 H 4.248721 2.217493 2.363819 1.121348 0.000000 11 H 2.469009 3.501601 4.214954 2.192189 2.527451 12 H 4.331406 2.191767 2.527296 3.501254 4.215318 13 C 3.286839 2.903046 3.304622 2.463047 2.705831 14 H 4.232442 3.288502 3.381078 2.692422 2.448346 15 H 3.295907 3.928700 4.390007 3.445084 3.719700 16 C 3.848451 2.463285 2.705731 2.904192 3.307310 17 H 4.896745 2.694664 2.450462 3.292886 3.387737 18 H 4.109532 3.445008 3.720382 3.928524 4.392104 19 C 4.264238 1.511182 2.152074 2.412957 3.166908 20 C 3.486720 2.413083 3.168142 1.511081 2.151885 21 O 5.140911 2.508047 2.883612 3.623861 4.330622 22 O 4.081628 2.399420 3.123793 2.399153 3.122647 23 O 3.844362 3.624267 4.332373 2.508484 2.884392 11 12 13 14 15 11 H 0.000000 12 H 4.814143 0.000000 13 C 2.205363 3.494642 0.000000 14 H 2.544793 4.192076 1.119297 0.000000 15 H 2.517080 4.175174 1.119259 1.806924 0.000000 16 C 3.494484 2.205352 1.526415 2.185190 2.183430 17 H 4.194177 2.543788 2.185175 2.307560 2.927882 18 H 4.172725 2.517737 2.183412 2.929774 2.302495 19 C 4.364464 2.834815 4.276281 4.723851 5.229401 20 C 2.835962 4.362856 3.846913 4.129444 4.698734 21 O 5.543700 3.073635 5.309243 5.794673 6.229275 22 O 4.061421 4.059835 4.673215 5.067477 5.569558 23 O 3.075305 5.542035 4.631427 4.838395 5.350136 16 17 18 19 20 16 C 0.000000 17 H 1.119212 0.000000 18 H 1.119283 1.806885 0.000000 19 C 3.847037 4.131069 4.698181 0.000000 20 C 4.276527 4.727629 5.227659 2.285371 0.000000 21 O 4.630771 4.838217 5.349215 1.219604 3.403759 22 O 4.673312 5.070231 5.568076 1.398270 1.397959 23 O 5.309879 5.799288 6.227437 3.403731 1.219817 21 22 23 21 O 0.000000 22 O 2.219882 0.000000 23 O 4.418445 2.219281 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 0.992722 -0.670492 1.458024 2 6 0 1.073177 -1.289657 0.091380 3 6 0 1.074677 1.289670 0.088796 4 6 0 0.995871 0.673254 1.456756 5 1 0 0.948665 -1.313045 2.341872 6 1 0 0.948178 1.317641 2.339101 7 6 0 -0.103076 -0.774668 -0.750971 8 1 0 -0.026444 -1.182967 -1.792538 9 6 0 -0.103022 0.773942 -0.751626 10 1 0 -0.027516 1.180851 -1.793809 11 1 0 1.066195 2.407133 0.126617 12 1 0 1.063568 -2.407007 0.131215 13 6 0 2.353974 0.761945 -0.579502 14 1 0 2.414984 1.150246 -1.627513 15 1 0 3.242542 1.151210 -0.021238 16 6 0 2.353981 -0.764466 -0.576224 17 1 0 2.417961 -1.157305 -1.622274 18 1 0 3.240980 -1.151272 -0.013722 19 6 0 -1.454152 -1.142612 -0.182742 20 6 0 -1.453413 1.142759 -0.182604 21 8 0 -2.002330 -2.209063 0.040007 22 8 0 -2.205325 0.000489 0.107460 23 8 0 -2.001540 2.209382 0.040605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074951 0.8808118 0.6588244 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 473.1016055325 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000023 0.000535 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) = -0.160168831244 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.000072784 -0.000216411 0.000553546 2 6 0.000089402 -0.000028198 -0.000084948 3 6 0.000104131 0.000060807 -0.000016514 4 6 -0.000137869 0.000159359 -0.000579242 5 1 -0.000023769 -0.000025396 -0.000165287 6 1 -0.000047911 -0.000001723 0.000144948 7 6 0.000064385 0.000008456 -0.000049690 8 1 -0.000033066 0.000023151 -0.000005979 9 6 -0.000059969 0.000104847 0.000152023 10 1 -0.000028047 0.000005307 0.000008786 11 1 0.000026146 -0.000000321 -0.000023155 12 1 0.000010549 -0.000025130 0.000000529 13 6 0.000092811 -0.000011792 0.000051561 14 1 -0.000002366 -0.000018763 0.000025607 15 1 -0.000001836 -0.000012312 0.000000113 16 6 -0.000004314 0.000018281 0.000020784 17 1 0.000022012 0.000012771 -0.000002630 18 1 0.000005201 0.000018522 0.000016814 19 6 -0.000125274 0.000424985 0.000105902 20 6 -0.000004044 0.000005177 -0.000072446 21 8 0.000040792 -0.000288674 -0.000178489 22 8 0.000068857 -0.000259780 0.000012134 23 8 0.000016964 0.000046837 0.000085634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579242 RMS 0.000137079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339517 RMS 0.000050525 Search for a local minimum. Step number 27 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 20 21 23 22 24 25 26 27 DE= -5.33D-06 DEPred=-8.04D-06 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.6986D+00 9.3887D-02 Trust test= 6.63D-01 RLast= 3.13D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00614 0.00624 0.00673 0.00808 Eigenvalues --- 0.01618 0.02045 0.02109 0.02662 0.03235 Eigenvalues --- 0.03419 0.03912 0.04119 0.04559 0.04690 Eigenvalues --- 0.04833 0.04926 0.05098 0.05178 0.05384 Eigenvalues --- 0.05614 0.06190 0.07562 0.07917 0.08010 Eigenvalues --- 0.08101 0.08323 0.08794 0.09480 0.10458 Eigenvalues --- 0.11897 0.12334 0.15326 0.15933 0.16094 Eigenvalues --- 0.18510 0.18561 0.23351 0.25643 0.26037 Eigenvalues --- 0.27009 0.27593 0.28083 0.28512 0.29571 Eigenvalues --- 0.30044 0.31107 0.31255 0.31409 0.31476 Eigenvalues --- 0.31539 0.31574 0.31581 0.31584 0.31621 Eigenvalues --- 0.31954 0.32247 0.37935 0.42018 0.65308 Eigenvalues --- 0.71102 1.14900 1.20994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-9.96047502D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44181 0.32630 0.18081 0.05107 Iteration 1 RMS(Cart)= 0.00082348 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83934 0.00013 0.00042 -0.00023 0.00019 2.83953 R2 2.53932 0.00021 0.00030 0.00006 0.00035 2.53967 R3 2.06664 0.00004 0.00007 -0.00001 0.00005 2.06669 R4 2.90203 0.00006 0.00028 -0.00019 0.00009 2.90213 R5 2.11290 0.00003 0.00013 -0.00012 0.00001 2.11291 R6 2.90427 0.00006 0.00022 -0.00028 -0.00006 2.90421 R7 2.83931 0.00014 0.00032 -0.00015 0.00017 2.83948 R8 2.90260 -0.00012 -0.00026 -0.00013 -0.00039 2.90221 R9 2.11297 -0.00001 -0.00002 0.00001 -0.00001 2.11296 R10 2.90411 0.00011 0.00014 0.00009 0.00022 2.90433 R11 2.06667 0.00003 0.00005 0.00000 0.00005 2.06672 R12 2.11906 -0.00003 -0.00020 0.00018 -0.00002 2.11904 R13 2.92645 0.00002 -0.00009 0.00007 -0.00002 2.92643 R14 2.85572 0.00003 -0.00019 0.00031 0.00011 2.85583 R15 2.11904 -0.00002 -0.00029 0.00030 0.00002 2.11906 R16 2.85553 0.00001 0.00003 0.00015 0.00018 2.85571 R17 2.11516 -0.00001 0.00004 -0.00006 -0.00002 2.11514 R18 2.11509 0.00000 -0.00010 0.00012 0.00001 2.11510 R19 2.88451 -0.00001 -0.00020 0.00016 -0.00004 2.88446 R20 2.11500 0.00002 0.00000 0.00003 0.00003 2.11504 R21 2.11514 0.00000 0.00001 0.00001 0.00002 2.11516 R22 2.30472 0.00034 0.00046 -0.00016 0.00031 2.30502 R23 2.64235 -0.00015 -0.00023 0.00003 -0.00019 2.64215 R24 2.64176 0.00013 0.00053 -0.00061 -0.00008 2.64168 R25 2.30512 -0.00001 -0.00008 0.00003 -0.00005 2.30507 A1 1.99446 -0.00004 -0.00018 0.00016 -0.00003 1.99443 A2 2.08879 0.00004 0.00018 -0.00003 0.00015 2.08894 A3 2.19988 0.00000 0.00002 -0.00011 -0.00008 2.19980 A4 1.89622 0.00002 0.00042 -0.00004 0.00038 1.89660 A5 1.95945 -0.00002 0.00001 0.00002 0.00003 1.95948 A6 1.87435 0.00002 -0.00040 0.00007 -0.00033 1.87402 A7 1.92632 0.00002 -0.00006 0.00000 -0.00006 1.92626 A8 1.86028 -0.00005 0.00006 -0.00014 -0.00009 1.86019 A9 1.94350 0.00001 -0.00002 0.00009 0.00007 1.94357 A10 1.89673 0.00001 -0.00034 -0.00013 -0.00048 1.89625 A11 1.95932 -0.00002 0.00006 -0.00002 0.00004 1.95936 A12 1.87414 0.00004 0.00064 -0.00014 0.00050 1.87463 A13 1.92650 -0.00001 -0.00019 0.00010 -0.00009 1.92641 A14 1.85984 -0.00004 -0.00009 0.00013 0.00005 1.85988 A15 1.94358 0.00002 -0.00006 0.00005 -0.00001 1.94357 A16 1.99461 -0.00004 -0.00008 -0.00003 -0.00012 1.99450 A17 2.19981 0.00000 -0.00002 -0.00004 -0.00006 2.19975 A18 2.08876 0.00003 0.00008 0.00007 0.00016 2.08892 A19 1.91244 0.00000 -0.00016 0.00007 -0.00009 1.91235 A20 1.91299 0.00000 0.00007 0.00008 0.00015 1.91314 A21 1.97893 0.00001 -0.00017 0.00022 0.00005 1.97898 A22 1.94305 -0.00002 0.00015 -0.00036 -0.00021 1.94284 A23 1.89833 0.00001 -0.00002 0.00018 0.00016 1.89848 A24 1.81695 0.00001 0.00014 -0.00021 -0.00007 1.81688 A25 1.91299 0.00005 -0.00007 0.00001 -0.00007 1.91293 A26 1.91246 -0.00002 -0.00006 0.00016 0.00010 1.91256 A27 1.97927 0.00000 -0.00016 0.00005 -0.00011 1.97916 A28 1.94257 0.00000 0.00044 -0.00019 0.00025 1.94282 A29 1.81717 -0.00004 -0.00011 -0.00011 -0.00022 1.81694 A30 1.89820 0.00002 -0.00002 0.00007 0.00005 1.89825 A31 1.91072 0.00001 -0.00011 0.00009 -0.00001 1.91071 A32 1.90132 0.00001 0.00017 -0.00016 0.00002 1.90134 A33 1.92033 0.00001 0.00016 0.00002 0.00018 1.92051 A34 1.87873 0.00000 0.00001 -0.00006 -0.00004 1.87869 A35 1.92722 -0.00002 -0.00016 0.00004 -0.00013 1.92709 A36 1.92486 0.00000 -0.00008 0.00006 -0.00001 1.92485 A37 1.92054 0.00002 -0.00016 0.00003 -0.00013 1.92041 A38 1.91101 0.00001 0.00027 -0.00015 0.00012 1.91113 A39 1.90078 0.00000 0.00000 0.00005 0.00005 1.90084 A40 1.92729 -0.00003 -0.00003 0.00007 0.00004 1.92733 A41 1.92481 0.00000 -0.00013 0.00003 -0.00010 1.92471 A42 1.87874 0.00000 0.00006 -0.00003 0.00002 1.87877 A43 2.32325 0.00002 -0.00013 0.00025 0.00013 2.32338 A44 1.93830 0.00004 0.00018 0.00012 0.00030 1.93860 A45 2.02137 -0.00006 -0.00007 -0.00036 -0.00043 2.02094 A46 1.93839 0.00001 0.00005 0.00031 0.00035 1.93874 A47 2.32389 -0.00012 -0.00021 -0.00109 -0.00130 2.32259 A48 2.02064 0.00011 0.00018 0.00076 0.00094 2.02158 A49 1.91344 -0.00002 -0.00019 -0.00016 -0.00035 1.91308 D1 -1.00163 0.00009 0.00179 0.00102 0.00281 -0.99882 D2 -3.13709 0.00007 0.00157 0.00104 0.00260 -3.13449 D3 1.00415 0.00006 0.00186 0.00087 0.00273 1.00688 D4 2.15085 -0.00002 -0.00261 -0.00029 -0.00290 2.14796 D5 0.01539 -0.00005 -0.00283 -0.00027 -0.00311 0.01228 D6 -2.12656 -0.00005 -0.00254 -0.00044 -0.00298 -2.12953 D7 0.00332 -0.00010 -0.00236 -0.00158 -0.00394 -0.00062 D8 -3.13743 0.00002 0.00153 0.00044 0.00197 -3.13545 D9 3.13321 0.00003 0.00236 -0.00017 0.00219 3.13541 D10 -0.00753 0.00014 0.00625 0.00185 0.00810 0.00057 D11 3.08732 0.00000 -0.00006 0.00016 0.00010 3.08742 D12 0.95030 0.00002 -0.00019 0.00051 0.00031 0.95062 D13 -1.07147 0.00001 -0.00032 0.00058 0.00027 -1.07120 D14 -1.04043 0.00000 0.00020 0.00015 0.00035 -1.04008 D15 3.10574 0.00002 0.00007 0.00050 0.00057 3.10630 D16 1.08397 0.00001 -0.00006 0.00058 0.00052 1.08449 D17 1.07240 -0.00001 0.00017 0.00017 0.00034 1.07275 D18 -1.06462 0.00002 0.00004 0.00052 0.00056 -1.06406 D19 -3.08639 0.00000 -0.00009 0.00060 0.00051 -3.08587 D20 -0.96219 -0.00002 -0.00074 0.00118 0.00044 -0.96175 D21 -3.08356 -0.00001 -0.00078 0.00117 0.00040 -3.08316 D22 1.14959 -0.00002 -0.00100 0.00126 0.00027 1.14985 D23 1.06740 -0.00002 -0.00041 0.00109 0.00067 1.06808 D24 -1.05397 0.00000 -0.00045 0.00108 0.00063 -1.05333 D25 -3.10401 -0.00001 -0.00067 0.00118 0.00050 -3.10351 D26 -3.11396 -0.00001 -0.00047 0.00106 0.00059 -3.11337 D27 1.04786 0.00000 -0.00051 0.00105 0.00054 1.04840 D28 -1.00219 -0.00001 -0.00073 0.00114 0.00041 -1.00177 D29 0.99704 0.00007 0.00191 0.00096 0.00287 0.99991 D30 -2.14534 -0.00003 -0.00170 -0.00092 -0.00263 -2.14797 D31 3.13300 0.00005 0.00147 0.00098 0.00245 3.13545 D32 -0.00938 -0.00006 -0.00215 -0.00090 -0.00305 -0.01243 D33 -1.00837 0.00009 0.00186 0.00095 0.00280 -1.00556 D34 2.13244 -0.00001 -0.00176 -0.00094 -0.00270 2.12974 D35 -0.95140 -0.00003 -0.00047 0.00059 0.00012 -0.95128 D36 -3.08784 -0.00004 -0.00093 0.00072 -0.00021 -3.08805 D37 1.07086 -0.00004 -0.00076 0.00049 -0.00027 1.07059 D38 -3.10712 0.00000 -0.00019 0.00064 0.00045 -3.10668 D39 1.03962 -0.00001 -0.00065 0.00077 0.00012 1.03974 D40 -1.08487 -0.00001 -0.00047 0.00053 0.00006 -1.08481 D41 1.06330 0.00001 0.00005 0.00043 0.00049 1.06378 D42 -1.07315 -0.00001 -0.00040 0.00056 0.00016 -1.07299 D43 3.08555 -0.00001 -0.00023 0.00033 0.00010 3.08565 D44 3.08059 0.00000 -0.00073 0.00117 0.00044 3.08103 D45 -1.15242 0.00000 -0.00068 0.00107 0.00039 -1.15204 D46 0.95963 0.00001 -0.00056 0.00105 0.00049 0.96012 D47 1.05073 -0.00001 -0.00060 0.00133 0.00072 1.05145 D48 3.10090 0.00000 -0.00055 0.00122 0.00067 3.10158 D49 -1.07023 0.00000 -0.00043 0.00121 0.00078 -1.06946 D50 -1.05108 0.00001 -0.00028 0.00109 0.00081 -1.05027 D51 0.99909 0.00002 -0.00022 0.00098 0.00076 0.99985 D52 3.11114 0.00003 -0.00010 0.00097 0.00087 3.11201 D53 0.00141 -0.00002 -0.00003 -0.00106 -0.00109 0.00032 D54 2.11981 -0.00002 0.00014 -0.00098 -0.00085 2.11897 D55 -2.12136 -0.00002 0.00026 -0.00106 -0.00080 -2.12216 D56 -2.11729 0.00000 0.00002 -0.00097 -0.00094 -2.11823 D57 0.00112 0.00000 0.00019 -0.00089 -0.00070 0.00042 D58 2.04313 -0.00001 0.00031 -0.00096 -0.00065 2.04248 D59 2.12364 -0.00001 -0.00010 -0.00088 -0.00099 2.12265 D60 -2.04114 -0.00001 0.00006 -0.00080 -0.00074 -2.04188 D61 0.00087 -0.00001 0.00018 -0.00088 -0.00070 0.00017 D62 -1.07223 -0.00001 -0.00197 0.00239 0.00042 -1.07181 D63 2.09561 0.00001 -0.00130 0.00197 0.00067 2.09628 D64 1.06003 0.00000 -0.00230 0.00275 0.00045 1.06049 D65 -2.05531 0.00001 -0.00163 0.00233 0.00070 -2.05461 D66 3.13313 -0.00001 -0.00206 0.00231 0.00025 3.13338 D67 0.01778 0.00000 -0.00139 0.00189 0.00050 0.01828 D68 -2.09746 -0.00002 0.00132 -0.00032 0.00100 -2.09646 D69 1.07108 -0.00002 0.00051 0.00074 0.00125 1.07233 D70 -0.01930 0.00002 0.00108 -0.00036 0.00071 -0.01859 D71 -3.13395 0.00001 0.00027 0.00070 0.00097 -3.13298 D72 2.05329 0.00000 0.00151 -0.00061 0.00091 2.05420 D73 -1.06135 -0.00001 0.00071 0.00045 0.00116 -1.06019 D74 0.00230 -0.00001 0.00041 -0.00176 -0.00134 0.00096 D75 2.11393 -0.00001 0.00063 -0.00188 -0.00125 2.11268 D76 -2.09500 -0.00002 0.00060 -0.00186 -0.00126 -2.09626 D77 -2.10879 -0.00001 0.00055 -0.00191 -0.00136 -2.11015 D78 0.00284 -0.00001 0.00076 -0.00203 -0.00127 0.00157 D79 2.07709 -0.00002 0.00073 -0.00201 -0.00128 2.07582 D80 2.10017 0.00000 0.00068 -0.00190 -0.00122 2.09895 D81 -2.07138 0.00000 0.00090 -0.00202 -0.00113 -2.07251 D82 0.00287 -0.00001 0.00087 -0.00200 -0.00114 0.00173 D83 -0.03091 0.00001 0.00215 -0.00220 -0.00005 -0.03096 D84 3.13197 0.00002 0.00269 -0.00255 0.00014 3.13211 D85 0.03152 -0.00002 -0.00202 0.00158 -0.00043 0.03109 D86 -3.13190 -0.00001 -0.00136 0.00069 -0.00068 -3.13258 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003926 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-2.308318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296442 0.050847 -0.133939 2 6 0 0.194902 -0.090939 -0.017118 3 6 0 -0.634209 2.349818 -0.109611 4 6 0 -1.728366 1.322556 -0.182569 5 1 0 -1.924671 -0.843757 -0.166740 6 1 0 -2.770242 1.645625 -0.261431 7 6 0 0.851723 0.632009 -1.202204 8 1 0 1.967355 0.584209 -1.099768 9 6 0 0.353790 2.097314 -1.257972 10 1 0 1.207349 2.820916 -1.185332 11 1 0 -1.029906 3.394418 -0.159110 12 1 0 0.517720 -1.160996 0.013293 13 6 0 0.139493 2.105605 1.195694 14 1 0 1.004299 2.813698 1.254957 15 1 0 -0.534577 2.320100 2.063090 16 6 0 0.629436 0.661032 1.250795 17 1 0 1.744679 0.629910 1.339886 18 1 0 0.202957 0.140619 2.145281 19 6 0 0.461606 0.059257 -2.545191 20 6 0 -0.273290 2.221262 -2.627299 21 8 0 0.605711 -1.038480 -3.057089 22 8 0 -0.164190 1.023959 -3.340553 23 8 0 -0.814712 3.142676 -3.215300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502617 0.000000 3 C 2.392575 2.579394 0.000000 4 C 1.343938 2.392551 1.502587 0.000000 5 H 1.093647 2.254266 3.444921 2.175247 0.000000 6 H 2.175238 3.444912 2.254235 1.093663 2.630775 7 C 2.468512 1.535739 2.520441 2.858910 3.310352 8 H 3.445239 2.183929 3.296350 3.878758 4.249412 9 C 2.859150 2.520597 1.535784 2.468220 3.877121 10 H 3.879134 3.296767 2.184135 3.445146 4.927160 11 H 3.354273 3.697029 1.118130 2.186551 4.331604 12 H 2.186646 1.118105 3.697007 3.354295 2.469479 13 C 2.837581 2.509738 1.536905 2.449831 3.849122 14 H 3.854322 3.272647 2.182188 3.428913 4.896639 15 H 3.249136 3.266881 2.175187 2.731888 4.112724 16 C 2.449248 1.536841 2.509881 2.837494 3.285918 17 H 3.428687 2.182405 3.273872 3.854824 4.231519 18 H 2.729671 2.174777 3.265876 3.247441 3.292604 19 C 2.984114 2.546536 3.518456 3.460330 3.488092 20 C 3.460402 3.518312 2.546673 2.983558 4.263303 21 O 3.653713 3.210611 4.658926 4.391499 3.846410 22 O 3.537133 3.523800 3.523891 3.536759 4.081757 23 O 4.391612 4.658750 3.210376 3.653089 5.139784 6 7 8 9 10 6 H 0.000000 7 C 3.876996 0.000000 8 H 4.926890 1.121345 0.000000 9 C 3.310089 1.548601 2.217680 0.000000 10 H 4.249251 2.217672 2.363850 1.121356 0.000000 11 H 2.469315 3.501354 4.214936 2.191938 2.527320 12 H 4.331661 2.191770 2.527072 3.501367 4.215200 13 C 3.286542 2.903217 3.305279 2.463020 2.705784 14 H 4.232138 3.289482 3.382725 2.692802 2.448733 15 H 3.294923 3.928565 4.390518 3.445037 3.719861 16 C 3.848904 2.463221 2.705749 2.903927 3.306629 17 H 4.896980 2.694364 2.450221 3.291916 3.386142 18 H 4.110623 3.444999 3.720244 3.928554 4.391558 19 C 4.263445 1.511241 2.152232 2.412931 3.167351 20 C 3.487615 2.412939 3.167615 1.511175 2.152009 21 O 5.139764 2.508316 2.884146 3.624015 4.331325 22 O 4.081540 2.399633 3.123777 2.399488 3.123324 23 O 3.845855 3.623950 4.331412 2.507851 2.883233 11 12 13 14 15 11 H 0.000000 12 H 4.814215 0.000000 13 C 2.205454 3.494540 0.000000 14 H 2.544566 4.192456 1.119285 0.000000 15 H 2.517476 4.174569 1.119265 1.806891 0.000000 16 C 3.494660 2.205374 1.526391 2.185066 2.183404 17 H 4.193783 2.544135 2.185197 2.307446 2.928271 18 H 4.173414 2.517668 2.183326 2.929194 2.302358 19 C 4.363633 2.835138 4.276157 4.724679 5.228771 20 C 2.835616 4.363266 3.846952 4.129786 4.698700 21 O 5.542933 3.074085 5.309311 5.795851 6.228687 22 O 4.060803 4.060457 4.673298 5.068260 5.569248 23 O 3.074082 5.542633 4.630647 4.837379 5.349440 16 17 18 19 20 16 C 0.000000 17 H 1.119229 0.000000 18 H 1.119294 1.806924 0.000000 19 C 3.847052 4.131071 4.698303 0.000000 20 C 4.276545 4.726854 5.228136 2.284968 0.000000 21 O 4.631065 4.838818 5.349499 1.219767 3.403421 22 O 4.673546 5.070066 5.568614 1.398167 1.397916 23 O 5.309437 5.797775 6.227667 3.403749 1.219790 21 22 23 21 O 0.000000 22 O 2.219629 0.000000 23 O 4.418676 2.219872 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 0.994288 -0.671916 1.457530 2 6 0 1.073903 -1.289638 0.090074 3 6 0 1.073853 1.289756 0.090077 4 6 0 0.993823 0.672022 1.457471 5 1 0 0.948163 -1.315326 2.340684 6 1 0 0.947756 1.315450 2.340635 7 6 0 -0.102845 -0.774201 -0.751402 8 1 0 -0.026483 -1.181707 -1.793287 9 6 0 -0.103111 0.774400 -0.751231 10 1 0 -0.027328 1.182144 -1.793076 11 1 0 1.064823 2.407176 0.128862 12 1 0 1.064688 -2.407038 0.128691 13 6 0 2.353796 0.763191 -0.578169 14 1 0 2.415494 1.153124 -1.625520 15 1 0 3.241930 1.151742 -0.018704 16 6 0 2.354201 -0.763200 -0.577445 17 1 0 2.417742 -1.154321 -1.624183 18 1 0 3.241636 -1.150614 -0.016029 19 6 0 -1.453699 -1.142640 -0.182810 20 6 0 -1.453910 1.142328 -0.182356 21 8 0 -2.001748 -2.209351 0.039900 22 8 0 -2.205429 -0.000130 0.107781 23 8 0 -2.001598 2.209325 0.040005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074367 0.8808576 0.6588478 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 473.1008698584 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\ENDO\OPT_ENDO_AM1SEMI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 0.000025 -0.000130 Ang= -0.04 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) = -0.160170628353 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000037707 0.000008302 -0.000097759 2 6 0.000000572 -0.000005756 0.000011981 3 6 0.000033101 0.000013659 -0.000034669 4 6 -0.000044118 -0.000036684 0.000104367 5 1 -0.000010113 -0.000002377 0.000006688 6 1 -0.000000665 -0.000006766 -0.000015665 7 6 0.000015864 -0.000030502 -0.000059081 8 1 -0.000025084 -0.000002272 -0.000020663 9 6 0.000032303 -0.000007018 0.000018416 10 1 -0.000027477 -0.000015455 0.000000996 11 1 0.000010510 0.000001616 -0.000002074 12 1 0.000000899 -0.000018828 -0.000000465 13 6 0.000026243 0.000005293 -0.000001843 14 1 -0.000003880 -0.000003113 0.000013612 15 1 -0.000007804 -0.000012937 -0.000012888 16 6 -0.000011410 0.000022989 0.000038505 17 1 0.000008484 0.000010911 -0.000005546 18 1 0.000014546 0.000012069 0.000011643 19 6 -0.000002040 0.000019059 0.000001653 20 6 0.000035674 0.000159877 0.000064641 21 8 0.000021618 -0.000034343 0.000000845 22 8 0.000011859 -0.000063430 0.000043773 23 8 -0.000041376 -0.000014294 -0.000066465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159877 RMS 0.000035426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109183 RMS 0.000018417 Search for a local minimum. Step number 28 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 20 21 23 22 24 25 26 27 28 DE= -1.80D-06 DEPred=-2.31D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.6986D+00 4.5198D-02 Trust test= 7.79D-01 RLast= 1.51D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 -1 0 0 1 1 0 -1 0 -1 1 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00340 0.00604 0.00622 0.00650 0.00811 Eigenvalues --- 0.01663 0.02106 0.02442 0.02662 0.03262 Eigenvalues --- 0.03413 0.03898 0.04114 0.04564 0.04684 Eigenvalues --- 0.04835 0.04915 0.05098 0.05178 0.05382 Eigenvalues --- 0.05617 0.06209 0.07543 0.07924 0.07998 Eigenvalues --- 0.08096 0.08429 0.08804 0.09478 0.10489 Eigenvalues --- 0.12258 0.14243 0.15286 0.15938 0.16148 Eigenvalues --- 0.18521 0.18650 0.23354 0.25623 0.26070 Eigenvalues --- 0.27030 0.27648 0.28303 0.29061 0.29408 Eigenvalues --- 0.30222 0.31166 0.31305 0.31417 0.31517 Eigenvalues --- 0.31536 0.31575 0.31580 0.31584 0.31645 Eigenvalues --- 0.31931 0.32370 0.36835 0.41487 0.64057 Eigenvalues --- 0.71024 1.13156 1.20948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.30744110D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.62838 0.18218 0.11800 0.05555 0.01589 Iteration 1 RMS(Cart)= 0.00026068 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83953 0.00005 0.00006 0.00007 0.00013 2.83966 R2 2.53967 -0.00001 -0.00005 0.00004 -0.00002 2.53966 R3 2.06669 0.00001 0.00000 0.00003 0.00003 2.06672 R4 2.90213 0.00002 0.00006 0.00000 0.00006 2.90219 R5 2.11291 0.00002 0.00004 0.00000 0.00004 2.11296 R6 2.90421 0.00005 0.00009 0.00007 0.00015 2.90436 R7 2.83948 0.00006 0.00004 0.00009 0.00013 2.83961 R8 2.90221 0.00000 0.00006 -0.00005 0.00001 2.90223 R9 2.11296 0.00000 0.00000 0.00000 -0.00001 2.11295 R10 2.90433 0.00000 -0.00004 0.00002 -0.00001 2.90432 R11 2.06672 0.00000 0.00000 0.00001 0.00000 2.06673 R12 2.11904 -0.00003 -0.00006 -0.00002 -0.00008 2.11896 R13 2.92643 0.00004 -0.00002 0.00010 0.00007 2.92650 R14 2.85583 -0.00005 -0.00011 -0.00001 -0.00012 2.85572 R15 2.11906 -0.00003 -0.00010 0.00001 -0.00009 2.11897 R16 2.85571 0.00001 -0.00006 0.00006 0.00000 2.85570 R17 2.11514 0.00000 0.00002 -0.00004 -0.00001 2.11513 R18 2.11510 -0.00001 -0.00004 0.00003 -0.00001 2.11509 R19 2.88446 -0.00002 -0.00005 -0.00001 -0.00006 2.88440 R20 2.11504 0.00001 -0.00001 0.00003 0.00002 2.11506 R21 2.11516 0.00000 -0.00001 0.00000 -0.00001 2.11515 R22 2.30502 0.00003 0.00003 0.00000 0.00003 2.30506 R23 2.64215 -0.00003 0.00001 -0.00016 -0.00015 2.64200 R24 2.64168 0.00007 0.00021 0.00009 0.00030 2.64197 R25 2.30507 0.00004 -0.00001 0.00001 0.00000 2.30507 A1 1.99443 -0.00001 -0.00005 0.00003 -0.00001 1.99442 A2 2.08894 0.00001 0.00000 0.00005 0.00005 2.08899 A3 2.19980 0.00000 0.00004 -0.00008 -0.00004 2.19976 A4 1.89660 0.00000 0.00001 -0.00014 -0.00013 1.89646 A5 1.95948 0.00000 -0.00001 -0.00001 -0.00002 1.95946 A6 1.87402 0.00001 -0.00001 0.00026 0.00025 1.87427 A7 1.92626 0.00000 0.00000 -0.00002 -0.00002 1.92624 A8 1.86019 0.00000 0.00005 -0.00015 -0.00010 1.86010 A9 1.94357 0.00000 -0.00003 0.00005 0.00001 1.94358 A10 1.89625 0.00001 0.00006 0.00011 0.00017 1.89643 A11 1.95936 0.00000 0.00000 0.00004 0.00004 1.95940 A12 1.87463 0.00000 0.00003 -0.00016 -0.00013 1.87450 A13 1.92641 -0.00001 -0.00003 -0.00005 -0.00008 1.92633 A14 1.85988 0.00000 -0.00005 0.00009 0.00004 1.85992 A15 1.94357 0.00000 -0.00002 -0.00002 -0.00004 1.94353 A16 1.99450 0.00000 0.00002 -0.00005 -0.00003 1.99446 A17 2.19975 -0.00001 0.00002 -0.00005 -0.00003 2.19972 A18 2.08892 0.00001 -0.00004 0.00010 0.00007 2.08898 A19 1.91235 0.00001 -0.00002 0.00008 0.00007 1.91242 A20 1.91314 -0.00001 -0.00003 -0.00005 -0.00008 1.91306 A21 1.97898 -0.00001 -0.00007 0.00007 0.00001 1.97899 A22 1.94284 0.00000 0.00012 -0.00012 0.00000 1.94285 A23 1.89848 -0.00001 -0.00008 -0.00001 -0.00009 1.89840 A24 1.81688 0.00003 0.00008 0.00002 0.00009 1.81697 A25 1.91293 0.00000 -0.00001 0.00004 0.00004 1.91296 A26 1.91256 0.00000 -0.00005 -0.00002 -0.00007 1.91249 A27 1.97916 0.00000 -0.00001 -0.00004 -0.00005 1.97911 A28 1.94282 0.00000 0.00004 0.00001 0.00005 1.94287 A29 1.81694 0.00001 0.00006 -0.00003 0.00002 1.81696 A30 1.89825 0.00000 -0.00002 0.00005 0.00002 1.89827 A31 1.91071 0.00000 -0.00003 0.00019 0.00016 1.91087 A32 1.90134 -0.00001 0.00005 -0.00016 -0.00011 1.90123 A33 1.92051 0.00001 -0.00001 -0.00002 -0.00003 1.92048 A34 1.87869 0.00000 0.00002 0.00000 0.00002 1.87871 A35 1.92709 0.00000 -0.00001 0.00006 0.00005 1.92715 A36 1.92485 -0.00001 -0.00002 -0.00008 -0.00010 1.92475 A37 1.92041 0.00000 -0.00001 0.00003 0.00003 1.92043 A38 1.91113 0.00001 0.00004 -0.00009 -0.00004 1.91109 A39 1.90084 0.00001 -0.00002 0.00020 0.00018 1.90101 A40 1.92733 -0.00001 -0.00002 -0.00010 -0.00012 1.92721 A41 1.92471 0.00000 0.00000 -0.00001 -0.00001 1.92470 A42 1.87877 0.00000 0.00001 -0.00003 -0.00002 1.87875 A43 2.32338 -0.00001 -0.00009 -0.00003 -0.00013 2.32325 A44 1.93860 -0.00002 -0.00007 0.00000 -0.00007 1.93853 A45 2.02094 0.00004 0.00016 0.00003 0.00019 2.02113 A46 1.93874 -0.00006 -0.00013 -0.00006 -0.00019 1.93855 A47 2.32259 0.00011 0.00048 0.00013 0.00061 2.32320 A48 2.02158 -0.00005 -0.00034 -0.00006 -0.00041 2.02117 A49 1.91308 0.00006 0.00009 0.00007 0.00016 1.91324 D1 -0.99882 -0.00002 -0.00043 -0.00029 -0.00072 -0.99953 D2 -3.13449 -0.00002 -0.00043 -0.00017 -0.00059 -3.13508 D3 1.00688 -0.00002 -0.00037 -0.00040 -0.00077 1.00611 D4 2.14796 0.00000 0.00014 -0.00048 -0.00034 2.14761 D5 0.01228 0.00000 0.00013 -0.00035 -0.00021 0.01207 D6 -2.12953 0.00000 0.00019 -0.00058 -0.00039 -2.12993 D7 -0.00062 0.00002 0.00065 0.00028 0.00093 0.00031 D8 -3.13545 0.00000 -0.00017 0.00027 0.00011 -3.13535 D9 3.13541 0.00000 0.00004 0.00048 0.00052 3.13593 D10 0.00057 -0.00002 -0.00077 0.00047 -0.00030 0.00028 D11 3.08742 0.00000 -0.00007 0.00016 0.00009 3.08751 D12 0.95062 0.00001 -0.00019 0.00028 0.00010 0.95072 D13 -1.07120 -0.00001 -0.00022 0.00026 0.00003 -1.07117 D14 -1.04008 0.00000 -0.00007 0.00004 -0.00003 -1.04011 D15 3.10630 0.00000 -0.00019 0.00017 -0.00002 3.10628 D16 1.08449 -0.00002 -0.00023 0.00014 -0.00009 1.08440 D17 1.07275 0.00000 -0.00008 -0.00001 -0.00008 1.07266 D18 -1.06406 0.00000 -0.00020 0.00012 -0.00008 -1.06413 D19 -3.08587 -0.00002 -0.00024 0.00009 -0.00014 -3.08601 D20 -0.96175 0.00000 -0.00040 0.00067 0.00027 -0.96148 D21 -3.08316 0.00001 -0.00040 0.00083 0.00043 -3.08273 D22 1.14985 0.00000 -0.00042 0.00080 0.00038 1.15023 D23 1.06808 0.00000 -0.00038 0.00056 0.00019 1.06826 D24 -1.05333 0.00001 -0.00037 0.00072 0.00035 -1.05298 D25 -3.10351 0.00000 -0.00040 0.00070 0.00030 -3.10321 D26 -3.11337 0.00000 -0.00036 0.00047 0.00011 -3.11326 D27 1.04840 0.00000 -0.00036 0.00064 0.00028 1.04868 D28 -1.00177 0.00000 -0.00038 0.00061 0.00023 -1.00155 D29 0.99991 -0.00001 -0.00041 -0.00025 -0.00066 0.99926 D30 -2.14797 0.00001 0.00035 -0.00024 0.00011 -2.14786 D31 3.13545 -0.00001 -0.00040 -0.00021 -0.00061 3.13484 D32 -0.01243 0.00001 0.00036 -0.00020 0.00015 -0.01227 D33 -1.00556 -0.00002 -0.00040 -0.00032 -0.00072 -1.00629 D34 2.12974 0.00000 0.00036 -0.00032 0.00004 2.12978 D35 -0.95128 0.00000 -0.00020 0.00023 0.00003 -0.95124 D36 -3.08805 0.00000 -0.00021 0.00021 -0.00001 -3.08806 D37 1.07059 0.00001 -0.00014 0.00019 0.00005 1.07064 D38 -3.10668 0.00000 -0.00023 0.00014 -0.00008 -3.10676 D39 1.03974 0.00000 -0.00024 0.00012 -0.00012 1.03961 D40 -1.08481 0.00000 -0.00017 0.00010 -0.00006 -1.08487 D41 1.06378 0.00000 -0.00016 0.00015 -0.00001 1.06377 D42 -1.07299 0.00000 -0.00018 0.00012 -0.00006 -1.07304 D43 3.08565 0.00001 -0.00010 0.00011 0.00001 3.08565 D44 3.08103 0.00001 -0.00040 0.00080 0.00040 3.08143 D45 -1.15204 0.00001 -0.00037 0.00083 0.00046 -1.15158 D46 0.96012 0.00000 -0.00037 0.00062 0.00025 0.96037 D47 1.05145 -0.00001 -0.00046 0.00071 0.00025 1.05170 D48 3.10158 0.00000 -0.00043 0.00073 0.00030 3.10188 D49 -1.06946 -0.00001 -0.00043 0.00052 0.00010 -1.06936 D50 -1.05027 0.00000 -0.00039 0.00073 0.00034 -1.04993 D51 0.99985 0.00001 -0.00036 0.00076 0.00040 1.00025 D52 3.11201 0.00000 -0.00036 0.00055 0.00019 3.11220 D53 0.00032 0.00000 0.00039 -0.00031 0.00008 0.00040 D54 2.11897 0.00000 0.00035 -0.00030 0.00005 2.11902 D55 -2.12216 0.00000 0.00037 -0.00026 0.00011 -2.12204 D56 -2.11823 0.00000 0.00035 -0.00030 0.00005 -2.11817 D57 0.00042 -0.00001 0.00031 -0.00029 0.00002 0.00044 D58 2.04248 -0.00001 0.00034 -0.00025 0.00009 2.04257 D59 2.12265 0.00000 0.00034 -0.00024 0.00010 2.12275 D60 -2.04188 0.00000 0.00030 -0.00023 0.00007 -2.04181 D61 0.00017 0.00000 0.00032 -0.00019 0.00013 0.00031 D62 -1.07181 0.00000 -0.00075 0.00011 -0.00063 -1.07245 D63 2.09628 0.00000 -0.00068 0.00026 -0.00043 2.09585 D64 1.06049 0.00000 -0.00087 0.00026 -0.00061 1.05988 D65 -2.05461 0.00000 -0.00081 0.00041 -0.00040 -2.05501 D66 3.13338 0.00000 -0.00072 0.00013 -0.00060 3.13278 D67 0.01828 0.00000 -0.00066 0.00027 -0.00039 0.01789 D68 -2.09646 0.00001 0.00008 0.00005 0.00013 -2.09633 D69 1.07233 -0.00001 -0.00025 -0.00011 -0.00036 1.07197 D70 -0.01859 0.00001 0.00010 0.00006 0.00016 -0.01843 D71 -3.13298 -0.00001 -0.00023 -0.00011 -0.00033 -3.13331 D72 2.05420 0.00001 0.00017 0.00007 0.00024 2.05444 D73 -1.06019 0.00000 -0.00016 -0.00009 -0.00025 -1.06044 D74 0.00096 0.00000 0.00062 -0.00078 -0.00016 0.00080 D75 2.11268 0.00000 0.00066 -0.00093 -0.00028 2.11240 D76 -2.09626 -0.00001 0.00065 -0.00104 -0.00039 -2.09665 D77 -2.11015 -0.00001 0.00067 -0.00105 -0.00037 -2.11052 D78 0.00157 -0.00001 0.00071 -0.00120 -0.00049 0.00108 D79 2.07582 -0.00001 0.00071 -0.00131 -0.00060 2.07521 D80 2.09895 0.00000 0.00066 -0.00104 -0.00038 2.09858 D81 -2.07251 0.00000 0.00070 -0.00119 -0.00049 -2.07300 D82 0.00173 -0.00001 0.00070 -0.00130 -0.00060 0.00113 D83 -0.03096 0.00001 0.00075 -0.00025 0.00050 -0.03046 D84 3.13211 0.00001 0.00081 -0.00013 0.00068 3.13279 D85 0.03109 -0.00001 -0.00053 0.00012 -0.00041 0.03068 D86 -3.13258 0.00001 -0.00024 0.00025 0.00001 -3.13257 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.082820D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5357 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5368 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5369 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1213 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5486 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5112 -DE/DX = -0.0001 ! ! R15 R(9,10) 1.1214 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5112 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1193 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,22) 1.3982 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3979 -DE/DX = 0.0001 ! ! R25 R(20,23) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2725 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6877 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0391 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.6671 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.27 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3732 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3666 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.5813 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.3582 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6474 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2629 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4085 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3751 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.5633 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.3586 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2762 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0366 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6861 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5696 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.615 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.3871 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3167 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.775 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.0994 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6026 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.5818 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.3977 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3154 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.103 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.7617 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4756 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9387 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0371 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6408 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4143 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2856 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0312 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4998 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9099 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4278 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2778 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6455 -DE/DX = 0.0 ! ! A43 A(7,19,21) 133.1198 -DE/DX = 0.0 ! ! A44 A(7,19,22) 111.0738 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7912 -DE/DX = 0.0 ! ! A46 A(9,20,22) 111.0817 -DE/DX = -0.0001 ! ! A47 A(9,20,23) 133.0745 -DE/DX = 0.0001 ! ! A48 A(22,20,23) 115.8278 -DE/DX = 0.0 ! ! A49 A(19,22,20) 109.6116 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -57.2279 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.593 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6901 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.0689 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7038 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.0132 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0355 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.6483 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.6457 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0328 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.8962 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.4664 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -61.3751 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.5922 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.9781 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 62.1365 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.4639 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.9659 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -176.8074 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.1042 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.6521 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 65.8817 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.1962 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.3516 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.8178 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.3832 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.0689 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3972 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2908 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.0695 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.6483 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7121 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6145 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.0251 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.5042 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -176.9322 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 61.3402 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.9994 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.5727 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -62.155 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.9503 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.4777 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 176.7947 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.5299 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.0068 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0107 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.2439 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.7073 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.2753 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.1759 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2874 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.3049 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0181 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.408 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -121.5907 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3656 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0242 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 117.0256 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 121.6188 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.9914 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.01 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -61.4103 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 120.1078 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 60.7614 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -117.7205 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.5293 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 1.0474 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) -120.1183 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 61.4402 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -1.065 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -179.5065 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) 117.697 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -60.7445 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0548 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.0476 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.107 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.9027 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.09 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.9355 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.2611 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.7461 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0994 -DE/DX = 0.0 ! ! D83 D(7,19,22,20) -1.774 -DE/DX = 0.0 ! ! D84 D(21,19,22,20) 179.4567 -DE/DX = 0.0 ! ! D85 D(9,20,22,19) 1.7811 -DE/DX = 0.0 ! ! D86 D(23,20,22,19) -179.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296442 0.050847 -0.133939 2 6 0 0.194902 -0.090939 -0.017118 3 6 0 -0.634209 2.349818 -0.109611 4 6 0 -1.728366 1.322556 -0.182569 5 1 0 -1.924671 -0.843757 -0.166740 6 1 0 -2.770242 1.645625 -0.261431 7 6 0 0.851723 0.632009 -1.202204 8 1 0 1.967355 0.584209 -1.099768 9 6 0 0.353790 2.097314 -1.257972 10 1 0 1.207349 2.820916 -1.185332 11 1 0 -1.029906 3.394418 -0.159110 12 1 0 0.517720 -1.160996 0.013293 13 6 0 0.139493 2.105605 1.195694 14 1 0 1.004299 2.813698 1.254957 15 1 0 -0.534577 2.320100 2.063090 16 6 0 0.629436 0.661032 1.250795 17 1 0 1.744679 0.629910 1.339886 18 1 0 0.202957 0.140619 2.145281 19 6 0 0.461606 0.059257 -2.545191 20 6 0 -0.273290 2.221262 -2.627299 21 8 0 0.605711 -1.038480 -3.057089 22 8 0 -0.164190 1.023959 -3.340553 23 8 0 -0.814712 3.142676 -3.215300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502617 0.000000 3 C 2.392575 2.579394 0.000000 4 C 1.343938 2.392551 1.502587 0.000000 5 H 1.093647 2.254266 3.444921 2.175247 0.000000 6 H 2.175238 3.444912 2.254235 1.093663 2.630775 7 C 2.468512 1.535739 2.520441 2.858910 3.310352 8 H 3.445239 2.183929 3.296350 3.878758 4.249412 9 C 2.859150 2.520597 1.535784 2.468220 3.877121 10 H 3.879134 3.296767 2.184135 3.445146 4.927160 11 H 3.354273 3.697029 1.118130 2.186551 4.331604 12 H 2.186646 1.118105 3.697007 3.354295 2.469479 13 C 2.837581 2.509738 1.536905 2.449831 3.849122 14 H 3.854322 3.272647 2.182188 3.428913 4.896639 15 H 3.249136 3.266881 2.175187 2.731888 4.112724 16 C 2.449248 1.536841 2.509881 2.837494 3.285918 17 H 3.428687 2.182405 3.273872 3.854824 4.231519 18 H 2.729671 2.174777 3.265876 3.247441 3.292604 19 C 2.984114 2.546536 3.518456 3.460330 3.488092 20 C 3.460402 3.518312 2.546673 2.983558 4.263303 21 O 3.653713 3.210611 4.658926 4.391499 3.846410 22 O 3.537133 3.523800 3.523891 3.536759 4.081757 23 O 4.391612 4.658750 3.210376 3.653089 5.139784 6 7 8 9 10 6 H 0.000000 7 C 3.876996 0.000000 8 H 4.926890 1.121345 0.000000 9 C 3.310089 1.548601 2.217680 0.000000 10 H 4.249251 2.217672 2.363850 1.121356 0.000000 11 H 2.469315 3.501354 4.214936 2.191938 2.527320 12 H 4.331661 2.191770 2.527072 3.501367 4.215200 13 C 3.286542 2.903217 3.305279 2.463020 2.705784 14 H 4.232138 3.289482 3.382725 2.692802 2.448733 15 H 3.294923 3.928565 4.390518 3.445037 3.719861 16 C 3.848904 2.463221 2.705749 2.903927 3.306629 17 H 4.896980 2.694364 2.450221 3.291916 3.386142 18 H 4.110623 3.444999 3.720244 3.928554 4.391558 19 C 4.263445 1.511241 2.152232 2.412931 3.167351 20 C 3.487615 2.412939 3.167615 1.511175 2.152009 21 O 5.139764 2.508316 2.884146 3.624015 4.331325 22 O 4.081540 2.399633 3.123777 2.399488 3.123324 23 O 3.845855 3.623950 4.331412 2.507851 2.883233 11 12 13 14 15 11 H 0.000000 12 H 4.814215 0.000000 13 C 2.205454 3.494540 0.000000 14 H 2.544566 4.192456 1.119285 0.000000 15 H 2.517476 4.174569 1.119265 1.806891 0.000000 16 C 3.494660 2.205374 1.526391 2.185066 2.183404 17 H 4.193783 2.544135 2.185197 2.307446 2.928271 18 H 4.173414 2.517668 2.183326 2.929194 2.302358 19 C 4.363633 2.835138 4.276157 4.724679 5.228771 20 C 2.835616 4.363266 3.846952 4.129786 4.698700 21 O 5.542933 3.074085 5.309311 5.795851 6.228687 22 O 4.060803 4.060457 4.673298 5.068260 5.569248 23 O 3.074082 5.542633 4.630647 4.837379 5.349440 16 17 18 19 20 16 C 0.000000 17 H 1.119229 0.000000 18 H 1.119294 1.806924 0.000000 19 C 3.847052 4.131071 4.698303 0.000000 20 C 4.276545 4.726854 5.228136 2.284968 0.000000 21 O 4.631065 4.838818 5.349499 1.219767 3.403421 22 O 4.673546 5.070066 5.568614 1.398167 1.397916 23 O 5.309437 5.797775 6.227667 3.403749 1.219790 21 22 23 21 O 0.000000 22 O 2.219629 0.000000 23 O 4.418676 2.219872 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 0.994288 -0.671916 1.457530 2 6 0 1.073903 -1.289638 0.090074 3 6 0 1.073853 1.289756 0.090077 4 6 0 0.993823 0.672022 1.457471 5 1 0 0.948163 -1.315326 2.340684 6 1 0 0.947756 1.315450 2.340635 7 6 0 -0.102845 -0.774201 -0.751402 8 1 0 -0.026483 -1.181707 -1.793287 9 6 0 -0.103111 0.774400 -0.751231 10 1 0 -0.027328 1.182144 -1.793076 11 1 0 1.064823 2.407176 0.128862 12 1 0 1.064688 -2.407038 0.128691 13 6 0 2.353796 0.763191 -0.578169 14 1 0 2.415494 1.153124 -1.625520 15 1 0 3.241930 1.151742 -0.018704 16 6 0 2.354201 -0.763200 -0.577445 17 1 0 2.417742 -1.154321 -1.624183 18 1 0 3.241636 -1.150614 -0.016029 19 6 0 -1.453699 -1.142640 -0.182810 20 6 0 -1.453910 1.142328 -0.182356 21 8 0 -2.001748 -2.209351 0.039900 22 8 0 -2.205429 -0.000130 0.107781 23 8 0 -2.001598 2.209325 0.040005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074367 0.8808576 0.6588478 ********************************************************************** 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 -- -1.59079 -1.48411 -1.45153 -1.37195 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18013 -0.97678 -0.89920 -0.86081 Alpha occ. eigenvalues -- -0.84862 -0.79907 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64923 -0.62799 -0.60258 -0.58589 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01956 0.03642 0.05672 0.07827 Alpha virt. eigenvalues -- 0.09020 0.09332 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12555 0.12976 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18994 Alpha virt. eigenvalues -- 0.19507 0.22193 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167239 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167241 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849080 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.137538 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859771 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137679 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859777 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876664 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155980 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913135 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902569 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155992 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913081 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902591 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692960 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692939 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254904 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.245388 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255049 Mulliken charges: 1 1 C -0.167239 2 C -0.067377 3 C -0.067318 4 C -0.167241 5 H 0.150919 6 H 0.150920 7 C -0.137538 8 H 0.140229 9 C -0.137679 10 H 0.140223 11 H 0.123353 12 H 0.123336 13 C -0.155980 14 H 0.086865 15 H 0.097431 16 C -0.155992 17 H 0.086919 18 H 0.097409 19 C 0.307040 20 C 0.307061 21 O -0.254904 22 O -0.245388 23 O -0.255049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016320 2 C 0.055960 3 C 0.056036 4 C -0.016321 7 C 0.002691 9 C 0.002543 13 C 0.028316 16 C 0.028336 19 C 0.307040 20 C 0.307061 21 O -0.254904 22 O -0.245388 23 O -0.255049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2971 Y= -0.0019 Z= -1.7627 Tot= 5.5827 N-N= 4.731008698584D+02 E-N=-8.478859867265D+02 KE=-4.736029696235D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C10H10O3|KL1713|16-Oct-20 15|0||# opt am1 geom=connectivity integral=grid=ultrafine||OPT_ENDO_AM 1SEMI||0,1|C,-1.2964418152,0.050846511,-0.1339393157|C,0.1949019424,-0 .0909385151,-0.0171180356|C,-0.6342094255,2.3498182791,-0.109610945|C, -1.7283655298,1.3225563218,-0.1825694004|H,-1.9246714827,-0.8437569953 ,-0.1667402923|H,-2.7702421721,1.6456249501,-0.2614314234|C,0.85172250 69,0.6320085856,-1.2022042491|H,1.9673554758,0.5842094052,-1.099768026 7|C,0.3537898906,2.0973135469,-1.2579716278|H,1.2073485859,2.820916072 ,-1.1853321736|H,-1.0299062089,3.3944178388,-0.1591103069|H,0.51771953 23,-1.1609960729,0.0132929265|C,0.1394934983,2.105604647,1.1956937326| H,1.0042994892,2.8136983191,1.2549574782|H,-0.5345765532,2.3201000082, 2.0630897655|C,0.6294355428,0.6610317707,1.2507946374|H,1.7446792223,0 .6299101454,1.3398857695|H,0.2029573273,0.1406187594,2.1452811747|C,0. 4616062947,0.0592567613,-2.5451911536|C,-0.2732899448,2.2212618438,-2. 6272987508|O,0.6057111444,-1.0384797513,-3.0570886847|O,-0.1641904658, 1.0239586018,-3.3405531701|O,-0.8147122052,3.1426760076,-3.2153004488| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601706|RMSD=6.589e-009|RMSF =3.543e-005|Dipole=0.6109111,0.2858966,2.0902877|PG=C01 [X(C10H10O3)]| |@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 13:13:41 2015.