Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2208. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product en do 4_ALIX.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55322 0.79451 -1.08971 C 0.95979 0.63273 -0.74316 C 0.15961 3.0499 -0.89898 C -1.00542 2.06089 -0.94801 H -1.17103 -0.01599 -1.41577 H -2.03758 2.33256 -0.87215 H -0.17882 4.05455 -1.04397 H 1.23782 -0.39153 -0.60957 C 0.94023 2.88773 0.3994 H 1.8631 3.39992 0.22367 H 0.47325 3.28944 1.27431 C 1.16376 1.37513 0.60653 H 2.12321 1.23277 1.05829 H 0.4034 0.96954 1.24075 C 1.60355 1.23666 -1.96222 H 2.66784 1.12632 -1.96573 C 1.29657 2.71376 -1.92531 H 2.16513 3.26698 -1.63473 C 1.01048 0.53335 -3.19722 C 0.90293 3.09489 -3.36454 O 1.64841 1.88488 -4.14937 O 0.19593 -0.39519 -3.86244 O 2.29084 3.70344 -3.32321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5606 estimate D2E/DX2 ! ! R2 R(1,4) 1.3521 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.0697 estimate D2E/DX2 ! ! R5 R(2,12) 1.5538 estimate D2E/DX2 ! ! R6 R(2,15) 1.5051 estimate D2E/DX2 ! ! R7 R(3,4) 1.529 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,9) 1.5236 estimate D2E/DX2 ! ! R10 R(3,17) 1.5681 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.543 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5091 estimate D2E/DX2 ! ! R19 R(15,19) 1.54 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,20) 1.54 estimate D2E/DX2 ! ! R22 R(19,21) 1.7721 estimate D2E/DX2 ! ! R23 R(19,22) 1.4029 estimate D2E/DX2 ! ! R24 R(20,21) 1.6235 estimate D2E/DX2 ! ! R25 R(20,23) 1.516 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.4566 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.2933 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.2481 estimate D2E/DX2 ! ! A4 A(1,2,8) 112.2707 estimate D2E/DX2 ! ! A5 A(1,2,12) 105.7014 estimate D2E/DX2 ! ! A6 A(1,2,15) 101.141 estimate D2E/DX2 ! ! A7 A(8,2,12) 108.3545 estimate D2E/DX2 ! ! A8 A(8,2,15) 111.9745 estimate D2E/DX2 ! ! A9 A(12,2,15) 117.1087 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.222 estimate D2E/DX2 ! ! A11 A(4,3,9) 110.4182 estimate D2E/DX2 ! ! A12 A(4,3,17) 113.1291 estimate D2E/DX2 ! ! A13 A(7,3,9) 112.1764 estimate D2E/DX2 ! ! A14 A(7,3,17) 109.9929 estimate D2E/DX2 ! ! A15 A(9,3,17) 99.4076 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.7532 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.5988 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.646 estimate D2E/DX2 ! ! A19 A(3,9,10) 104.536 estimate D2E/DX2 ! ! A20 A(3,9,11) 115.6727 estimate D2E/DX2 ! ! A21 A(3,9,12) 107.0344 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.3297 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.4905 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.7533 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.4363 estimate D2E/DX2 ! ! A26 A(2,12,13) 114.89 estimate D2E/DX2 ! ! A27 A(2,12,14) 103.914 estimate D2E/DX2 ! ! A28 A(9,12,13) 108.4815 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.3776 estimate D2E/DX2 ! ! A30 A(13,12,14) 109.6649 estimate D2E/DX2 ! ! A31 A(2,15,16) 112.7508 estimate D2E/DX2 ! ! A32 A(2,15,17) 106.6146 estimate D2E/DX2 ! ! A33 A(2,15,19) 107.552 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6588 estimate D2E/DX2 ! ! A35 A(16,15,19) 109.4712 estimate D2E/DX2 ! ! A36 A(17,15,19) 112.8471 estimate D2E/DX2 ! ! A37 A(3,17,15) 111.9196 estimate D2E/DX2 ! ! A38 A(3,17,18) 107.4558 estimate D2E/DX2 ! ! A39 A(3,17,20) 111.9189 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.3391 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.7467 estimate D2E/DX2 ! ! A42 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A43 A(15,19,21) 86.7868 estimate D2E/DX2 ! ! A44 A(15,19,22) 154.9751 estimate D2E/DX2 ! ! A45 A(21,19,22) 117.3245 estimate D2E/DX2 ! ! A46 A(17,20,21) 98.6243 estimate D2E/DX2 ! ! A47 A(17,20,23) 80.7849 estimate D2E/DX2 ! ! A48 A(21,20,23) 83.7986 estimate D2E/DX2 ! ! A49 A(19,21,20) 98.244 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 164.94 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 46.9969 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -75.5368 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -15.5507 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -133.4938 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 103.9725 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 17.1177 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -162.3964 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -162.3919 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 18.094 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -66.504 estimate D2E/DX2 ! ! D12 D(1,2,12,13) 171.1998 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 51.3894 estimate D2E/DX2 ! ! D14 D(8,2,12,9) 172.9626 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 50.6664 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -69.144 estimate D2E/DX2 ! ! D17 D(15,2,12,9) 45.1741 estimate D2E/DX2 ! ! D18 D(15,2,12,13) -77.1221 estimate D2E/DX2 ! ! D19 D(15,2,12,14) 163.0675 estimate D2E/DX2 ! ! D20 D(1,2,15,16) -173.8265 estimate D2E/DX2 ! ! D21 D(1,2,15,17) 68.2428 estimate D2E/DX2 ! ! D22 D(1,2,15,19) -53.0463 estimate D2E/DX2 ! ! D23 D(8,2,15,16) -54.0916 estimate D2E/DX2 ! ! D24 D(8,2,15,17) -172.0223 estimate D2E/DX2 ! ! D25 D(8,2,15,19) 66.6886 estimate D2E/DX2 ! ! D26 D(12,2,15,16) 71.9261 estimate D2E/DX2 ! ! D27 D(12,2,15,17) -46.0046 estimate D2E/DX2 ! ! D28 D(12,2,15,19) -167.2937 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 165.1777 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -15.3085 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -69.6092 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 109.9046 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 40.7964 estimate D2E/DX2 ! ! D34 D(17,3,4,6) -139.6898 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 164.4524 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -75.2801 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 46.0755 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -70.8782 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 49.3893 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 170.745 estimate D2E/DX2 ! ! D41 D(17,3,9,10) 45.3396 estimate D2E/DX2 ! ! D42 D(17,3,9,11) 165.6071 estimate D2E/DX2 ! ! D43 D(17,3,9,12) -73.0373 estimate D2E/DX2 ! ! D44 D(4,3,17,15) -42.8439 estimate D2E/DX2 ! ! D45 D(4,3,17,18) -164.1279 estimate D2E/DX2 ! ! D46 D(4,3,17,20) 75.6615 estimate D2E/DX2 ! ! D47 D(7,3,17,15) -167.8923 estimate D2E/DX2 ! ! D48 D(7,3,17,18) 70.8237 estimate D2E/DX2 ! ! D49 D(7,3,17,20) -49.3869 estimate D2E/DX2 ! ! D50 D(9,3,17,15) 74.2406 estimate D2E/DX2 ! ! D51 D(9,3,17,18) -47.0434 estimate D2E/DX2 ! ! D52 D(9,3,17,20) -167.254 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 18.6921 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 144.7444 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -95.0797 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -95.058 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 30.9943 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 151.1702 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 144.3212 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -89.6265 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 30.5494 estimate D2E/DX2 ! ! D62 D(2,15,17,3) -14.4215 estimate D2E/DX2 ! ! D63 D(2,15,17,18) 105.1829 estimate D2E/DX2 ! ! D64 D(2,15,17,20) -136.5306 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -135.6547 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -16.0504 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 102.2361 estimate D2E/DX2 ! ! D68 D(19,15,17,3) 103.4328 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -136.9629 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -18.6763 estimate D2E/DX2 ! ! D71 D(2,15,19,21) 163.3698 estimate D2E/DX2 ! ! D72 D(2,15,19,22) -1.7797 estimate D2E/DX2 ! ! D73 D(16,15,19,21) -73.8075 estimate D2E/DX2 ! ! D74 D(16,15,19,22) 121.0429 estimate D2E/DX2 ! ! D75 D(17,15,19,21) 46.0671 estimate D2E/DX2 ! ! D76 D(17,15,19,22) -119.0824 estimate D2E/DX2 ! ! D77 D(3,17,20,21) -145.191 estimate D2E/DX2 ! ! D78 D(3,17,20,23) 132.5845 estimate D2E/DX2 ! ! D79 D(15,17,20,21) -23.0814 estimate D2E/DX2 ! ! D80 D(15,17,20,23) -105.3058 estimate D2E/DX2 ! ! D81 D(18,17,20,21) 95.7821 estimate D2E/DX2 ! ! D82 D(18,17,20,23) 13.5577 estimate D2E/DX2 ! ! D83 D(15,19,21,20) -56.653 estimate D2E/DX2 ! ! D84 D(22,19,21,20) 116.3376 estimate D2E/DX2 ! ! D85 D(17,20,21,19) 50.6505 estimate D2E/DX2 ! ! D86 D(23,20,21,19) 130.3153 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.553222 0.794507 -1.089710 2 6 0 0.959791 0.632725 -0.743159 3 6 0 0.159614 3.049896 -0.898975 4 6 0 -1.005423 2.060889 -0.948013 5 1 0 -1.171027 -0.015987 -1.415771 6 1 0 -2.037576 2.332558 -0.872148 7 1 0 -0.178822 4.054555 -1.043970 8 1 0 1.237820 -0.391531 -0.609574 9 6 0 0.940234 2.887734 0.399404 10 1 0 1.863102 3.399917 0.223669 11 1 0 0.473254 3.289437 1.274312 12 6 0 1.163764 1.375125 0.606528 13 1 0 2.123215 1.232768 1.058290 14 1 0 0.403396 0.969539 1.240751 15 6 0 1.603555 1.236656 -1.962217 16 1 0 2.667845 1.126319 -1.965728 17 6 0 1.296566 2.713756 -1.925312 18 1 0 2.165131 3.266978 -1.634726 19 6 0 1.010480 0.533351 -3.197218 20 6 0 0.902929 3.094895 -3.364542 21 8 0 1.648408 1.884882 -4.149373 22 8 0 0.195929 -0.395187 -3.862443 23 8 0 2.290838 3.703436 -3.323211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560602 0.000000 3 C 2.373035 2.550937 0.000000 4 C 1.352141 2.437967 1.529003 0.000000 5 H 1.070000 2.326719 3.381912 2.135331 0.000000 6 H 2.148544 3.448228 2.311479 1.070000 2.561659 7 H 3.281795 3.618818 1.070000 2.160366 4.206188 8 H 2.201147 1.069694 3.617969 3.340814 2.567787 9 C 2.971442 2.528022 1.523631 2.506947 4.022919 10 H 3.788370 3.067259 2.069956 3.375540 4.854081 11 H 3.587050 3.371205 2.208829 2.938460 4.567936 12 C 2.482415 1.553839 2.465708 2.755402 3.387645 13 H 3.459667 2.226842 3.314901 3.807809 4.304928 14 H 2.525233 2.087802 2.994285 2.822500 3.241479 15 C 2.368217 1.505081 2.550155 2.918001 3.092899 16 H 3.354516 2.157721 3.336066 3.924546 4.042802 17 C 2.793468 2.416939 1.568126 2.584667 3.714855 18 H 3.714781 3.031010 2.147220 3.461017 4.685696 19 C 2.637225 2.456593 3.512676 3.384695 2.869547 20 C 3.547819 3.596827 2.575570 3.248166 4.216229 21 O 3.923981 3.693831 3.760166 4.162030 4.362923 22 O 3.108802 3.371946 4.544454 3.996180 2.828173 23 O 4.641021 4.225828 3.293350 4.382335 5.427425 6 7 8 9 10 6 H 0.000000 7 H 2.539638 0.000000 8 H 4.268234 4.686496 0.000000 9 C 3.285181 2.167276 3.443860 0.000000 10 H 4.189911 2.490966 3.931965 1.070000 0.000000 11 H 3.439066 2.526864 4.205129 1.070000 1.745776 12 C 3.654003 3.421406 2.146034 1.543001 2.176105 13 H 4.716811 4.204920 2.490791 2.138337 2.336832 14 H 3.504356 3.882815 2.443865 2.162298 3.011965 15 C 3.955640 3.458409 2.148115 2.956908 3.086286 16 H 4.979148 4.186611 2.487568 3.417758 3.257349 17 C 3.517239 2.179742 3.373044 2.358293 2.325920 18 H 4.372346 2.542319 3.910950 2.404554 1.887466 19 C 4.234825 4.295321 2.757353 4.299272 4.543856 20 C 3.929345 2.734261 4.456138 3.769827 3.726960 21 O 4.952484 4.205921 4.228571 4.711538 4.633025 22 O 4.622878 5.280571 3.415656 5.430920 5.820532 23 O 5.159669 3.378971 5.024085 4.043187 3.585449 11 12 13 14 15 11 H 0.000000 12 C 2.141805 0.000000 13 H 2.645548 1.070000 0.000000 14 H 2.321192 1.070000 1.749388 0.000000 15 C 3.995824 2.609797 3.064886 3.430851 0.000000 16 H 4.471372 2.990094 3.074515 3.928590 1.070000 17 C 3.353632 2.867016 3.431990 3.723440 1.509115 18 H 3.365331 3.099203 3.375218 4.080478 2.131860 19 C 5.280076 3.898790 4.453842 4.500487 1.540000 20 C 4.662771 4.335324 4.951571 5.096606 2.431140 21 O 5.724519 4.807632 5.269767 5.607258 2.281635 22 O 6.327686 4.903306 5.529763 5.286597 2.873182 23 O 4.961071 4.704697 5.032877 5.645032 2.899943 16 17 18 19 20 16 H 0.000000 17 C 2.098093 0.000000 18 H 2.223669 1.070000 0.000000 19 C 2.148263 2.540423 3.353701 0.000000 20 C 2.991137 1.540000 2.148263 2.569254 0.000000 21 O 2.526455 2.399431 2.915586 1.772057 1.623524 22 O 3.467401 3.824840 4.717195 1.402926 3.595612 23 O 2.937078 1.980446 1.748508 3.421203 1.516022 21 22 23 21 O 0.000000 22 O 2.718591 0.000000 23 O 2.098190 4.634450 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 -0.922853 1.507817 0.670709 2 6 0 -0.928208 1.046991 -0.820294 3 6 0 -1.182409 -0.842120 0.874971 4 6 0 -1.280209 0.532802 1.536693 5 1 0 -0.654515 2.496721 0.978871 6 1 0 -1.596324 0.701554 2.544906 7 1 0 -1.211221 -1.625434 1.603318 8 1 0 -0.898968 1.872555 -1.499877 9 6 0 -2.266713 -1.000908 -0.183575 10 1 0 -1.953671 -1.843232 -0.764433 11 1 0 -3.255134 -1.174363 0.187691 12 6 0 -2.272162 0.293875 -1.022835 13 1 0 -2.497362 0.039475 -2.037461 14 1 0 -3.007907 0.975919 -0.650819 15 6 0 0.332628 0.226940 -0.875762 16 1 0 0.569117 -0.101928 -1.866125 17 6 0 0.086730 -1.000137 -0.032408 18 1 0 -0.069332 -1.855167 -0.656482 19 6 0 1.479908 1.102132 -0.337814 20 6 0 1.367231 -1.198821 0.799721 21 8 0 2.405990 -0.397815 -0.156938 22 8 0 2.048829 2.276361 0.177662 23 8 0 1.556637 -2.315736 -0.207727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370172 0.8882673 0.6589888 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.3767677236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.317072540 A.U. after 24 cycles NFock= 24 Conv=0.38D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20616 -19.19626 -19.16304 -10.37167 -10.31949 Alpha occ. eigenvalues -- -10.26211 -10.25905 -10.22211 -10.21860 -10.20948 Alpha occ. eigenvalues -- -10.20833 -10.20268 -10.19840 -1.02180 -0.99064 Alpha occ. eigenvalues -- -0.91462 -0.90310 -0.80798 -0.78751 -0.76894 Alpha occ. eigenvalues -- -0.68418 -0.64076 -0.61765 -0.60300 -0.56943 Alpha occ. eigenvalues -- -0.55544 -0.51016 -0.50090 -0.47927 -0.45554 Alpha occ. eigenvalues -- -0.44729 -0.44139 -0.42644 -0.41780 -0.41656 Alpha occ. eigenvalues -- -0.38947 -0.38090 -0.37888 -0.35193 -0.34661 Alpha occ. eigenvalues -- -0.34295 -0.33420 -0.32674 -0.28523 -0.26276 Alpha occ. eigenvalues -- -0.25697 -0.24251 Alpha virt. eigenvalues -- -0.16340 -0.09540 -0.01416 0.01987 0.02896 Alpha virt. eigenvalues -- 0.06012 0.07236 0.10505 0.10849 0.11904 Alpha virt. eigenvalues -- 0.13322 0.13812 0.15118 0.15724 0.16055 Alpha virt. eigenvalues -- 0.17158 0.18259 0.19106 0.20384 0.22072 Alpha virt. eigenvalues -- 0.24328 0.24892 0.25576 0.26876 0.30815 Alpha virt. eigenvalues -- 0.31461 0.36667 0.38119 0.45690 0.47055 Alpha virt. eigenvalues -- 0.50095 0.50836 0.52575 0.53010 0.53228 Alpha virt. eigenvalues -- 0.54410 0.56947 0.57724 0.59659 0.60718 Alpha virt. eigenvalues -- 0.62315 0.62677 0.63742 0.65358 0.67199 Alpha virt. eigenvalues -- 0.69053 0.70082 0.70805 0.72578 0.75558 Alpha virt. eigenvalues -- 0.78610 0.78840 0.80832 0.82358 0.83135 Alpha virt. eigenvalues -- 0.83774 0.85062 0.86212 0.86904 0.87935 Alpha virt. eigenvalues -- 0.88001 0.90171 0.90671 0.92710 0.94011 Alpha virt. eigenvalues -- 0.95004 0.95756 0.97373 0.98801 0.99592 Alpha virt. eigenvalues -- 1.01422 1.03344 1.05892 1.08616 1.10481 Alpha virt. eigenvalues -- 1.11110 1.14369 1.16375 1.18366 1.22497 Alpha virt. eigenvalues -- 1.24468 1.30397 1.31915 1.36906 1.38136 Alpha virt. eigenvalues -- 1.43564 1.45977 1.52702 1.53992 1.55752 Alpha virt. eigenvalues -- 1.56648 1.59689 1.61702 1.63305 1.64387 Alpha virt. eigenvalues -- 1.68246 1.69263 1.70547 1.71605 1.72517 Alpha virt. eigenvalues -- 1.73942 1.75017 1.78829 1.81219 1.82530 Alpha virt. eigenvalues -- 1.83597 1.84232 1.86235 1.87882 1.88694 Alpha virt. eigenvalues -- 1.93040 1.94165 1.95399 1.96598 1.99172 Alpha virt. eigenvalues -- 2.00080 2.02163 2.03664 2.07374 2.08231 Alpha virt. eigenvalues -- 2.11305 2.12746 2.15219 2.16031 2.19347 Alpha virt. eigenvalues -- 2.25142 2.25993 2.27799 2.30428 2.32021 Alpha virt. eigenvalues -- 2.34360 2.35756 2.36856 2.39334 2.41164 Alpha virt. eigenvalues -- 2.42774 2.46363 2.47657 2.49633 2.52330 Alpha virt. eigenvalues -- 2.57179 2.60289 2.61019 2.63167 2.67371 Alpha virt. eigenvalues -- 2.69086 2.70906 2.73742 2.76389 2.81716 Alpha virt. eigenvalues -- 2.85140 2.85720 2.89522 2.97740 3.04600 Alpha virt. eigenvalues -- 3.72543 3.86010 3.94848 4.18942 4.23416 Alpha virt. eigenvalues -- 4.25024 4.32112 4.41174 4.49780 4.55891 Alpha virt. eigenvalues -- 4.58610 4.73948 4.90654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066535 0.367693 -0.033282 0.626970 0.364926 -0.045408 2 C 0.367693 5.102546 -0.000123 -0.068085 -0.037989 0.005556 3 C -0.033282 -0.000123 5.074003 0.373413 0.004980 -0.039569 4 C 0.626970 -0.068085 0.373413 4.929136 -0.039566 0.370721 5 H 0.364926 -0.037989 0.004980 -0.039566 0.538079 -0.005238 6 H -0.045408 0.005556 -0.039569 0.370721 -0.005238 0.561832 7 H 0.006278 -0.000327 0.378509 -0.035126 -0.000171 -0.004451 8 H -0.032607 0.369842 0.000252 0.005586 -0.003994 -0.000102 9 C -0.025756 -0.040114 0.325786 -0.036885 -0.000115 0.003288 10 H 0.000501 -0.002463 -0.055299 0.005787 0.000025 -0.000214 11 H 0.000669 0.004092 -0.023653 -0.002039 0.000023 0.000238 12 C -0.033760 0.371697 -0.050882 -0.025785 0.002373 -0.000474 13 H 0.004512 -0.027860 0.004244 0.001555 -0.000099 0.000014 14 H -0.004391 -0.038968 -0.003009 0.006321 0.000947 -0.000291 15 C -0.047942 0.266524 -0.045147 -0.018022 0.000033 -0.000194 16 H 0.007274 -0.036452 0.004829 0.000193 -0.000236 0.000020 17 C -0.042966 -0.050016 0.341174 -0.024191 0.000708 0.002203 18 H 0.001124 0.001560 -0.055562 0.004195 0.000009 -0.000105 19 C -0.004955 -0.050657 -0.002322 -0.000430 0.002905 -0.000096 20 C 0.001597 0.004821 -0.055476 0.004290 0.000038 -0.000008 21 O -0.000340 0.006069 0.001265 0.000053 0.000055 0.000002 22 O -0.002079 0.000875 0.000059 -0.000667 0.004005 -0.000011 23 O 0.000111 -0.000058 0.003432 -0.000056 0.000001 0.000001 7 8 9 10 11 12 1 C 0.006278 -0.032607 -0.025756 0.000501 0.000669 -0.033760 2 C -0.000327 0.369842 -0.040114 -0.002463 0.004092 0.371697 3 C 0.378509 0.000252 0.325786 -0.055299 -0.023653 -0.050882 4 C -0.035126 0.005586 -0.036885 0.005787 -0.002039 -0.025785 5 H -0.000171 -0.003994 -0.000115 0.000025 0.000023 0.002373 6 H -0.004451 -0.000102 0.003288 -0.000214 0.000238 -0.000474 7 H 0.574463 -0.000011 -0.035029 -0.001419 -0.003839 0.006399 8 H -0.000011 0.573428 0.005434 -0.000224 -0.000153 -0.037546 9 C -0.035029 0.005434 5.105491 0.372030 0.367827 0.367148 10 H -0.001419 -0.000224 0.372030 0.597894 -0.032476 -0.032696 11 H -0.003839 -0.000153 0.367827 -0.032476 0.570662 -0.033581 12 C 0.006399 -0.037546 0.367148 -0.032696 -0.033581 5.050536 13 H -0.000158 -0.002807 -0.036214 -0.006902 0.002650 0.365087 14 H -0.000188 -0.001635 -0.029649 0.005124 -0.008583 0.373953 15 C 0.005890 -0.032802 -0.022434 0.002433 0.000124 -0.024795 16 H -0.000132 -0.003157 0.000452 -0.000859 0.000001 -0.001671 17 C -0.041810 0.006327 -0.048336 -0.008619 0.005697 -0.025301 18 H -0.000510 -0.000224 -0.004070 0.010816 0.000382 0.000249 19 C 0.000036 -0.002732 -0.000101 0.000002 0.000013 0.004722 20 C -0.003287 -0.000136 0.005717 0.001245 -0.000166 0.000177 21 O 0.000002 -0.000030 -0.000097 0.000003 0.000001 -0.000109 22 O 0.000000 0.000444 -0.000004 0.000000 0.000000 0.000014 23 O 0.000561 -0.000003 -0.000083 -0.000548 -0.000006 0.000019 13 14 15 16 17 18 1 C 0.004512 -0.004391 -0.047942 0.007274 -0.042966 0.001124 2 C -0.027860 -0.038968 0.266524 -0.036452 -0.050016 0.001560 3 C 0.004244 -0.003009 -0.045147 0.004829 0.341174 -0.055562 4 C 0.001555 0.006321 -0.018022 0.000193 -0.024191 0.004195 5 H -0.000099 0.000947 0.000033 -0.000236 0.000708 0.000009 6 H 0.000014 -0.000291 -0.000194 0.000020 0.002203 -0.000105 7 H -0.000158 -0.000188 0.005890 -0.000132 -0.041810 -0.000510 8 H -0.002807 -0.001635 -0.032802 -0.003157 0.006327 -0.000224 9 C -0.036214 -0.029649 -0.022434 0.000452 -0.048336 -0.004070 10 H -0.006902 0.005124 0.002433 -0.000859 -0.008619 0.010816 11 H 0.002650 -0.008583 0.000124 0.000001 0.005697 0.000382 12 C 0.365087 0.373953 -0.024795 -0.001671 -0.025301 0.000249 13 H 0.578820 -0.031962 -0.001714 0.001319 0.000095 -0.000219 14 H -0.031962 0.563563 0.004804 -0.000157 0.000506 -0.000007 15 C -0.001714 0.004804 5.303760 0.360667 0.319746 -0.029911 16 H 0.001319 -0.000157 0.360667 0.519393 -0.029310 -0.008813 17 C 0.000095 0.000506 0.319746 -0.029310 5.208210 0.354518 18 H -0.000219 -0.000007 -0.029911 -0.008813 0.354518 0.544856 19 C -0.000027 -0.000170 0.231009 -0.026778 -0.035882 0.003855 20 C -0.000005 0.000012 -0.050637 -0.000527 0.245624 -0.027344 21 O 0.000000 0.000001 -0.067408 -0.003738 -0.049151 0.005336 22 O 0.000000 0.000000 -0.033745 0.000316 0.000195 -0.000012 23 O -0.000002 0.000000 -0.013036 0.003880 0.000115 -0.022887 19 20 21 22 23 1 C -0.004955 0.001597 -0.000340 -0.002079 0.000111 2 C -0.050657 0.004821 0.006069 0.000875 -0.000058 3 C -0.002322 -0.055476 0.001265 0.000059 0.003432 4 C -0.000430 0.004290 0.000053 -0.000667 -0.000056 5 H 0.002905 0.000038 0.000055 0.004005 0.000001 6 H -0.000096 -0.000008 0.000002 -0.000011 0.000001 7 H 0.000036 -0.003287 0.000002 0.000000 0.000561 8 H -0.002732 -0.000136 -0.000030 0.000444 -0.000003 9 C -0.000101 0.005717 -0.000097 -0.000004 -0.000083 10 H 0.000002 0.001245 0.000003 0.000000 -0.000548 11 H 0.000013 -0.000166 0.000001 0.000000 -0.000006 12 C 0.004722 0.000177 -0.000109 0.000014 0.000019 13 H -0.000027 -0.000005 0.000000 0.000000 -0.000002 14 H -0.000170 0.000012 0.000001 0.000000 0.000000 15 C 0.231009 -0.050637 -0.067408 -0.033745 -0.013036 16 H -0.026778 -0.000527 -0.003738 0.000316 0.003880 17 C -0.035882 0.245624 -0.049151 0.000195 0.000115 18 H 0.003855 -0.027344 0.005336 -0.000012 -0.022887 19 C 4.800693 -0.001808 0.154022 0.403916 0.001485 20 C -0.001808 5.222808 0.163469 -0.000932 0.152651 21 O 0.154022 0.163469 8.377502 -0.025006 -0.115116 22 O 0.403916 -0.000932 -0.025006 8.079223 -0.000026 23 O 0.001485 0.152651 -0.115116 -0.000026 8.322162 Mulliken charges: 1 1 C -0.174702 2 C -0.148162 3 C -0.147621 4 C -0.077366 5 H 0.168299 6 H 0.152287 7 H 0.154321 8 H 0.156848 9 C -0.274286 10 H 0.145856 11 H 0.152115 12 C -0.275775 13 H 0.149674 14 H 0.163777 15 C -0.107202 16 H 0.213486 17 C -0.129534 18 H 0.222765 19 C 0.523298 20 C 0.337875 21 O -0.446786 22 O -0.426568 23 O -0.332597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006404 2 C 0.008686 3 C 0.006699 4 C 0.074921 9 C 0.023685 12 C 0.037675 15 C 0.106284 17 C 0.093231 19 C 0.523298 20 C 0.337875 21 O -0.446786 22 O -0.426568 23 O -0.332597 Electronic spatial extent (au): = 1874.0351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= 0.1306 Z= -0.9236 Tot= 5.9316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2122 YY= -80.6012 ZZ= -69.4763 XY= 0.0913 XZ= -1.3470 YZ= -1.8176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7823 YY= -2.1713 ZZ= 8.9536 XY= 0.0913 XZ= -1.3470 YZ= -1.8176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1906 YYY= 1.1466 ZZZ= -2.9860 XYY= -14.8107 XXY= -4.2992 XXZ= 0.0059 XZZ= 1.6995 YZZ= 1.0437 YYZ= -0.0980 XYZ= -3.9383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1281.1632 YYYY= -842.0079 ZZZZ= -348.0418 XXXY= -4.8476 XXXZ= -3.4382 YYYX= -8.3470 YYYZ= 3.2902 ZZZX= -16.6532 ZZZY= 8.6989 XXYY= -367.2259 XXZZ= -256.0979 YYZZ= -184.8560 XXYZ= -8.9544 YYXZ= -0.2722 ZZXY= 1.1596 N-N= 8.183767677236D+02 E-N=-3.063532457809D+03 KE= 6.064330844660D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002733656 0.012407728 0.023114471 2 6 -0.033271653 0.001052955 0.008833719 3 6 -0.009068631 -0.007388668 0.014270386 4 6 0.035708084 -0.011585973 -0.013870937 5 1 -0.005857857 -0.013444657 0.006556724 6 1 -0.010114223 0.007019029 -0.010598093 7 1 -0.002399806 0.016308875 -0.002914486 8 1 0.001974806 -0.017949123 -0.002956314 9 6 -0.007563050 -0.016465124 0.005979156 10 1 0.016674013 0.008067649 0.010029263 11 1 -0.009787464 0.010949600 0.011056230 12 6 0.000548422 0.013203775 -0.022154578 13 1 0.016155021 -0.009666818 0.004941189 14 1 -0.007548275 -0.004539477 0.015029184 15 6 -0.009202622 -0.041588685 0.020599091 16 1 0.017522638 -0.006807663 -0.009208580 17 6 -0.050876957 0.006990789 0.025040595 18 1 0.013081860 -0.000378003 0.019474649 19 6 -0.074102926 -0.030559068 -0.157104629 20 6 0.208210989 -0.027104210 -0.071500960 21 8 -0.104412694 -0.040965321 0.019589601 22 8 0.123750883 0.125409241 0.115475674 23 8 -0.112154214 0.027033148 -0.009681355 ------------------------------------------------------------------- Cartesian Forces: Max 0.208210989 RMS 0.048900282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209608065 RMS 0.024511560 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 --- 0.00277 0.00452 0.00677 0.00895 0.01407 Eigenvalues --- 0.01636 0.01820 0.02086 0.02758 0.03193 Eigenvalues --- 0.03777 0.04059 0.04329 0.04687 0.04843 Eigenvalues --- 0.05055 0.05134 0.05259 0.05514 0.05889 Eigenvalues --- 0.06291 0.07184 0.07262 0.07450 0.07728 Eigenvalues --- 0.08148 0.08481 0.08986 0.10031 0.10938 Eigenvalues --- 0.12058 0.13661 0.14493 0.15686 0.15999 Eigenvalues --- 0.16000 0.17913 0.20804 0.21052 0.23062 Eigenvalues --- 0.24096 0.25007 0.25300 0.25526 0.26725 Eigenvalues --- 0.26880 0.28063 0.28982 0.29014 0.30022 Eigenvalues --- 0.30753 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.45139 0.49020 RFO step: Lambda=-2.02848030D-01 EMin= 2.77430153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.03925324 RMS(Int)= 0.00182568 Iteration 2 RMS(Cart)= 0.00203942 RMS(Int)= 0.00028643 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00028639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94911 -0.01170 0.00000 -0.01362 -0.01363 2.93548 R2 2.55518 -0.00707 0.00000 -0.00557 -0.00549 2.54969 R3 2.02201 0.01157 0.00000 0.01036 0.01036 2.03236 R4 2.02143 0.01733 0.00000 0.01550 0.01550 2.03693 R5 2.93633 0.00837 0.00000 0.00817 0.00819 2.94452 R6 2.84419 0.02989 0.00000 0.03161 0.03167 2.87586 R7 2.88940 -0.00801 0.00000 -0.00859 -0.00855 2.88085 R8 2.02201 0.01647 0.00000 0.01474 0.01474 2.03675 R9 2.87925 0.02198 0.00000 0.02291 0.02294 2.90218 R10 2.96333 0.01025 0.00000 0.01065 0.01052 2.97385 R11 2.02201 0.01079 0.00000 0.00966 0.00966 2.03166 R12 2.02201 0.01660 0.00000 0.01486 0.01486 2.03687 R13 2.02201 0.01742 0.00000 0.01560 0.01560 2.03760 R14 2.91585 0.01117 0.00000 0.01049 0.01055 2.92640 R15 2.02201 0.01786 0.00000 0.01599 0.01599 2.03800 R16 2.02201 0.01599 0.00000 0.01431 0.01431 2.03632 R17 2.02201 0.01816 0.00000 0.01626 0.01626 2.03826 R18 2.85181 0.01162 0.00000 0.01527 0.01540 2.86722 R19 2.91018 -0.00522 0.00000 -0.00502 -0.00482 2.90536 R20 2.02201 0.01571 0.00000 0.01406 0.01406 2.03607 R21 2.91018 0.06661 0.00000 0.07068 0.07051 2.98069 R22 3.34870 -0.05789 0.00000 -0.08569 -0.08552 3.26318 R23 2.65115 -0.20961 0.00000 -0.16496 -0.16496 2.48619 R24 3.06801 -0.03987 0.00000 -0.04987 -0.05033 3.01768 R25 2.86487 -0.09210 0.00000 -0.09291 -0.09291 2.77196 A1 1.98019 0.00071 0.00000 0.00026 0.00016 1.98036 A2 2.15187 -0.00467 0.00000 -0.00628 -0.00625 2.14562 A3 2.15108 0.00392 0.00000 0.00594 0.00597 2.15705 A4 1.95949 -0.00228 0.00000 -0.00437 -0.00432 1.95517 A5 1.84484 -0.00427 0.00000 -0.00631 -0.00639 1.83845 A6 1.76524 0.00487 0.00000 0.00805 0.00807 1.77331 A7 1.89114 0.00316 0.00000 0.00443 0.00445 1.89560 A8 1.95432 0.00176 0.00000 0.00236 0.00229 1.95662 A9 2.04393 -0.00386 0.00000 -0.00508 -0.00502 2.03891 A10 1.94119 0.00367 0.00000 0.00445 0.00445 1.94564 A11 1.92716 -0.00484 0.00000 -0.00586 -0.00588 1.92128 A12 1.97448 -0.00411 0.00000 -0.00744 -0.00746 1.96702 A13 1.95785 0.00267 0.00000 0.00439 0.00444 1.96229 A14 1.91974 -0.00393 0.00000 -0.00624 -0.00627 1.91347 A15 1.73499 0.00661 0.00000 0.01104 0.01104 1.74603 A16 1.93301 0.01244 0.00000 0.01613 0.01612 1.94913 A17 2.17466 -0.00295 0.00000 -0.00344 -0.00343 2.17123 A18 2.17548 -0.00950 0.00000 -0.01273 -0.01273 2.16275 A19 1.82450 0.00526 0.00000 0.00877 0.00880 1.83330 A20 2.01887 0.00197 0.00000 0.00009 0.00010 2.01897 A21 1.86810 -0.00805 0.00000 -0.00707 -0.00712 1.86098 A22 1.90816 -0.00411 0.00000 -0.00627 -0.00628 1.90188 A23 1.94588 -0.00019 0.00000 -0.00402 -0.00395 1.94193 A24 1.89810 0.00495 0.00000 0.00808 0.00808 1.90618 A25 1.91002 0.00746 0.00000 0.00892 0.00893 1.91895 A26 2.00521 -0.00287 0.00000 -0.00459 -0.00468 2.00053 A27 1.81364 -0.00305 0.00000 -0.00298 -0.00295 1.81069 A28 1.89336 0.00231 0.00000 0.00607 0.00612 1.89948 A29 1.92645 -0.00370 0.00000 -0.00531 -0.00535 1.92111 A30 1.91401 -0.00055 0.00000 -0.00282 -0.00283 1.91119 A31 1.96787 0.00148 0.00000 0.00566 0.00560 1.97348 A32 1.86078 -0.00267 0.00000 -0.00068 -0.00087 1.85991 A33 1.87714 0.01384 0.00000 0.01353 0.01372 1.89085 A34 1.87900 0.00641 0.00000 0.00688 0.00701 1.88601 A35 1.91063 -0.00117 0.00000 -0.00265 -0.00285 1.90779 A36 1.96955 -0.01847 0.00000 -0.02325 -0.02329 1.94626 A37 1.95337 0.00058 0.00000 -0.00111 -0.00099 1.95238 A38 1.87546 -0.01171 0.00000 -0.01541 -0.01558 1.85988 A39 1.95335 0.02164 0.00000 0.02495 0.02485 1.97820 A40 1.92578 0.00476 0.00000 0.00243 0.00245 1.92824 A41 1.84563 -0.02328 0.00000 -0.02539 -0.02540 1.82023 A42 1.91063 0.00871 0.00000 0.01551 0.01563 1.92627 A43 1.51472 0.05417 0.00000 0.06887 0.06889 1.58361 A44 2.70483 -0.05288 0.00000 -0.06405 -0.06416 2.64066 A45 2.04770 -0.00376 0.00000 -0.00793 -0.00788 2.03982 A46 1.72132 0.03572 0.00000 0.04540 0.04402 1.76534 A47 1.40996 0.06447 0.00000 0.09319 0.09194 1.50190 A48 1.46256 0.05959 0.00000 0.10449 0.10276 1.56532 A49 1.71468 -0.00305 0.00000 0.00439 0.00378 1.71846 D1 2.87875 0.00766 0.00000 0.01642 0.01639 2.89514 D2 0.82025 0.00768 0.00000 0.01728 0.01720 0.83745 D3 -1.31837 0.01152 0.00000 0.02187 0.02178 -1.29658 D4 -0.27141 0.00281 0.00000 0.00661 0.00660 -0.26481 D5 -2.32991 0.00283 0.00000 0.00747 0.00742 -2.32249 D6 1.81466 0.00667 0.00000 0.01206 0.01200 1.82666 D7 0.29876 -0.00790 0.00000 -0.01992 -0.02007 0.27869 D8 -2.83435 -0.00701 0.00000 -0.01550 -0.01560 -2.84995 D9 -2.83427 -0.00300 0.00000 -0.01005 -0.01014 -2.84441 D10 0.31580 -0.00212 0.00000 -0.00563 -0.00567 0.31013 D11 -1.16071 0.00148 0.00000 0.00167 0.00174 -1.15897 D12 2.98800 -0.00527 0.00000 -0.00991 -0.00987 2.97813 D13 0.89691 -0.00094 0.00000 -0.00189 -0.00187 0.89504 D14 3.01877 0.00485 0.00000 0.00797 0.00802 3.02679 D15 0.88429 -0.00189 0.00000 -0.00361 -0.00359 0.88071 D16 -1.20679 0.00243 0.00000 0.00441 0.00441 -1.20238 D17 0.78844 0.00270 0.00000 0.00484 0.00492 0.79336 D18 -1.34603 -0.00404 0.00000 -0.00674 -0.00669 -1.35273 D19 2.84606 0.00028 0.00000 0.00128 0.00131 2.84738 D20 -3.03384 -0.00092 0.00000 0.00073 0.00066 -3.03318 D21 1.19106 -0.00788 0.00000 -0.01041 -0.01053 1.18053 D22 -0.92583 0.00790 0.00000 0.01008 0.01007 -0.91576 D23 -0.94408 0.00003 0.00000 0.00133 0.00134 -0.94274 D24 -3.00236 -0.00693 0.00000 -0.00981 -0.00985 -3.01221 D25 1.16394 0.00885 0.00000 0.01069 0.01074 1.17468 D26 1.25535 0.00280 0.00000 0.00539 0.00541 1.26076 D27 -0.80293 -0.00417 0.00000 -0.00575 -0.00578 -0.80872 D28 -2.91983 0.01162 0.00000 0.01474 0.01482 -2.90501 D29 2.88289 0.00162 0.00000 0.00769 0.00765 2.89054 D30 -0.26718 0.00078 0.00000 0.00332 0.00326 -0.26393 D31 -1.21491 0.00420 0.00000 0.01231 0.01230 -1.20261 D32 1.91820 0.00335 0.00000 0.00795 0.00791 1.92610 D33 0.71203 0.00711 0.00000 0.01817 0.01815 0.73019 D34 -2.43805 0.00626 0.00000 0.01381 0.01376 -2.42428 D35 2.87024 -0.00346 0.00000 -0.00408 -0.00412 2.86612 D36 -1.31389 -0.00373 0.00000 -0.00567 -0.00569 -1.31958 D37 0.80417 -0.00211 0.00000 -0.00052 -0.00058 0.80359 D38 -1.23706 -0.00035 0.00000 0.00055 0.00051 -1.23655 D39 0.86201 -0.00062 0.00000 -0.00105 -0.00107 0.86094 D40 2.98006 0.00100 0.00000 0.00411 0.00404 2.98411 D41 0.79132 -0.00028 0.00000 0.00100 0.00102 0.79235 D42 2.89039 -0.00056 0.00000 -0.00060 -0.00055 2.88983 D43 -1.27474 0.00106 0.00000 0.00456 0.00456 -1.27018 D44 -0.74777 0.00260 0.00000 -0.00222 -0.00212 -0.74989 D45 -2.86457 0.00409 0.00000 0.00565 0.00562 -2.85895 D46 1.32054 -0.01199 0.00000 -0.01840 -0.01842 1.30212 D47 -2.93027 0.00388 0.00000 0.00230 0.00234 -2.92794 D48 1.23611 0.00537 0.00000 0.01017 0.01008 1.24619 D49 -0.86196 -0.01071 0.00000 -0.01388 -0.01397 -0.87593 D50 1.29574 -0.00094 0.00000 -0.00580 -0.00578 1.28996 D51 -0.82106 0.00055 0.00000 0.00207 0.00196 -0.81910 D52 -2.91913 -0.01554 0.00000 -0.02198 -0.02208 -2.94122 D53 0.32624 -0.00589 0.00000 -0.01072 -0.01069 0.31554 D54 2.52627 -0.00292 0.00000 -0.00638 -0.00630 2.51997 D55 -1.65945 -0.00438 0.00000 -0.00924 -0.00919 -1.66864 D56 -1.65908 -0.00750 0.00000 -0.01511 -0.01514 -1.67421 D57 0.54095 -0.00454 0.00000 -0.01077 -0.01075 0.53021 D58 2.63842 -0.00600 0.00000 -0.01364 -0.01363 2.62478 D59 2.51888 -0.00553 0.00000 -0.01010 -0.01014 2.50874 D60 -1.56428 -0.00256 0.00000 -0.00576 -0.00574 -1.57002 D61 0.53319 -0.00402 0.00000 -0.00863 -0.00863 0.52456 D62 -0.25170 0.00614 0.00000 0.00981 0.00982 -0.24188 D63 1.83579 -0.00505 0.00000 -0.00872 -0.00878 1.82701 D64 -2.38291 -0.00557 0.00000 -0.00359 -0.00351 -2.38642 D65 -2.36762 0.00239 0.00000 -0.00023 -0.00016 -2.36778 D66 -0.28013 -0.00879 0.00000 -0.01876 -0.01877 -0.29890 D67 1.78436 -0.00931 0.00000 -0.01364 -0.01349 1.77086 D68 1.80524 0.01100 0.00000 0.01289 0.01304 1.81829 D69 -2.39045 -0.00019 0.00000 -0.00564 -0.00556 -2.39602 D70 -0.32596 -0.00071 0.00000 -0.00052 -0.00029 -0.32626 D71 2.85134 -0.01367 0.00000 -0.02249 -0.02228 2.82906 D72 -0.03106 -0.00838 0.00000 -0.01498 -0.01500 -0.04606 D73 -1.28818 -0.00392 0.00000 -0.00872 -0.00849 -1.29667 D74 2.11260 0.00136 0.00000 -0.00121 -0.00121 2.11139 D75 0.80402 -0.00862 0.00000 -0.01696 -0.01644 0.78758 D76 -2.07838 -0.00333 0.00000 -0.00944 -0.00916 -2.08754 D77 -2.53406 0.02950 0.00000 0.04631 0.04721 -2.48686 D78 2.31404 -0.03648 0.00000 -0.06907 -0.06931 2.24472 D79 -0.40285 0.02770 0.00000 0.04301 0.04358 -0.35926 D80 -1.83793 -0.03827 0.00000 -0.07237 -0.07293 -1.91087 D81 1.67171 0.02481 0.00000 0.03970 0.04013 1.71184 D82 0.23663 -0.04117 0.00000 -0.07568 -0.07639 0.16024 D83 -0.98878 0.02108 0.00000 0.03513 0.03571 -0.95307 D84 2.03047 0.00494 0.00000 0.01528 0.01580 2.04627 D85 0.88402 -0.03918 0.00000 -0.05691 -0.05802 0.82600 D86 2.27443 0.03207 0.00000 0.05013 0.05106 2.32549 Item Value Threshold Converged? Maximum Force 0.209608 0.000450 NO RMS Force 0.024512 0.000300 NO Maximum Displacement 0.250179 0.001800 NO RMS Displacement 0.038718 0.001200 NO Predicted change in Energy=-9.043518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553813 0.790781 -1.079327 2 6 0 0.950865 0.617043 -0.734696 3 6 0 0.168866 3.050907 -0.896179 4 6 0 -0.989619 2.061869 -0.957487 5 1 0 -1.177950 -0.023999 -1.400643 6 1 0 -2.024779 2.346007 -0.897743 7 1 0 -0.167946 4.063174 -1.049565 8 1 0 1.217893 -0.418641 -0.600830 9 6 0 0.936813 2.882394 0.423080 10 1 0 1.873381 3.393086 0.268735 11 1 0 0.456201 3.288639 1.298641 12 6 0 1.152132 1.361457 0.619280 13 1 0 2.113887 1.202686 1.080690 14 1 0 0.378744 0.956962 1.251275 15 6 0 1.617737 1.226745 -1.959255 16 1 0 2.689583 1.106215 -1.960862 17 6 0 1.311503 2.712365 -1.923932 18 1 0 2.179798 3.268938 -1.612212 19 6 0 1.029259 0.559450 -3.213115 20 6 0 0.937202 3.068303 -3.414273 21 8 0 1.609650 1.851817 -4.200420 22 8 0 0.236834 -0.318993 -3.788698 23 8 0 2.213562 3.790013 -3.455600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553387 0.000000 3 C 2.379912 2.561502 0.000000 4 C 1.349236 2.429534 1.524481 0.000000 5 H 1.075480 2.320835 3.394620 2.140725 0.000000 6 H 2.148358 3.445339 2.304119 1.075110 2.566507 7 H 3.295199 3.636852 1.077800 2.165374 4.224730 8 H 2.197864 1.077899 3.636681 3.339647 2.556464 9 C 2.975574 2.544102 1.535768 2.508060 4.030547 10 H 3.805330 3.092624 2.092721 3.387112 4.875850 11 H 3.593628 3.393608 2.226278 2.947113 4.574949 12 C 2.474103 1.558175 2.473392 2.750249 3.380660 13 H 3.457162 2.234105 3.332723 3.811051 4.300926 14 H 2.515748 2.094505 3.006695 2.823449 3.227732 15 C 2.383268 1.521841 2.560649 2.915351 3.113241 16 H 3.375829 2.183097 3.356991 3.931483 4.068051 17 C 2.808068 2.436127 1.573691 2.579209 3.736161 18 H 3.727984 3.051698 2.145714 3.454112 4.707725 19 C 2.666961 2.480327 3.509391 3.379495 2.915002 20 C 3.586391 3.631665 2.632763 3.280449 4.253340 21 O 3.943043 3.737634 3.798906 4.161362 4.373574 22 O 3.032723 3.273061 4.441566 3.897235 2.791315 23 O 4.722333 4.366401 3.358228 4.414456 5.501990 6 7 8 9 10 6 H 0.000000 7 H 2.533681 0.000000 8 H 4.271576 4.712597 0.000000 9 C 3.286839 2.187102 3.467597 0.000000 10 H 4.201511 2.520704 3.964223 1.077863 0.000000 11 H 3.444985 2.550202 4.234630 1.078253 1.754996 12 C 3.655607 3.439029 2.159106 1.548582 2.184170 13 H 4.727572 4.234045 2.501802 2.153921 2.348396 14 H 3.510648 3.904009 2.454944 2.169017 3.022255 15 C 3.955689 3.472971 2.170827 2.979992 3.118065 16 H 4.989240 4.211833 2.518083 3.451115 3.296523 17 C 3.509709 2.185857 3.400376 2.382806 2.363657 18 H 4.363570 2.541512 3.942891 2.415956 1.909782 19 C 4.228461 4.288395 2.795761 4.315846 4.567857 20 C 3.953222 2.793378 4.489212 3.841853 3.813982 21 O 4.935684 4.240028 4.273816 4.784512 4.734809 22 O 4.535938 5.183636 3.336901 5.336471 5.737645 23 O 5.156678 3.396352 5.182068 4.183063 3.760844 11 12 13 14 15 11 H 0.000000 12 C 2.158677 0.000000 13 H 2.673318 1.078462 0.000000 14 H 2.333444 1.077573 1.760739 0.000000 15 C 4.026718 2.623695 3.080262 3.451868 0.000000 16 H 4.513904 3.014305 3.097058 3.959808 1.078603 17 C 3.383579 2.884142 3.456979 3.746121 1.517265 18 H 3.382933 3.110328 3.394917 4.097388 2.146370 19 C 5.304037 3.917341 4.475146 4.529014 1.537450 20 C 4.742516 4.385096 5.006976 5.151405 2.443673 21 O 5.799532 4.866136 5.344694 5.660113 2.326715 22 O 6.240524 4.805408 5.435970 5.200916 2.764608 23 O 5.093378 4.860984 5.223229 5.792013 3.027276 16 17 18 19 20 16 H 0.000000 17 C 2.116646 0.000000 18 H 2.249180 1.077442 0.000000 19 C 2.150295 2.525213 3.350815 0.000000 20 C 3.005501 1.577311 2.198118 2.518587 0.000000 21 O 2.595728 2.451905 3.005350 1.726800 1.596889 22 O 3.374638 3.717714 4.624441 1.315635 3.479150 23 O 3.108635 2.078712 1.915917 3.449335 1.466857 21 22 23 21 O 0.000000 22 O 2.601260 0.000000 23 O 2.162423 4.571907 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 -1.018185 1.439421 0.718541 2 6 0 -1.014821 1.039174 -0.782393 3 6 0 -1.129693 -0.934436 0.846398 4 6 0 -1.285139 0.409749 1.548570 5 1 0 -0.809461 2.438429 1.057767 6 1 0 -1.583456 0.519084 2.575660 7 1 0 -1.096000 -1.747343 1.553292 8 1 0 -1.043935 1.900087 -1.430349 9 6 0 -2.238898 -1.113853 -0.200529 10 1 0 -1.902696 -1.922900 -0.828381 11 1 0 -3.214820 -1.355030 0.189393 12 6 0 -2.320301 0.214726 -0.991957 13 1 0 -2.551173 -0.007121 -2.021793 14 1 0 -3.090298 0.844972 -0.578365 15 6 0 0.300709 0.282315 -0.894404 16 1 0 0.543770 0.004881 -1.907980 17 6 0 0.137877 -0.990358 -0.084538 18 1 0 0.002962 -1.837434 -0.736566 19 6 0 1.420012 1.171439 -0.328388 20 6 0 1.493005 -1.121064 0.711989 21 8 0 2.457307 -0.199508 -0.166026 22 8 0 1.841979 2.301866 0.195992 23 8 0 1.785428 -2.254896 -0.171517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545322 0.8756503 0.6537358 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.2695432799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.66D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.010769 -0.003227 -0.031064 Ang= -3.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.415890864 A.U. after 21 cycles NFock= 21 Conv=0.63D-08 -V/T= 2.0101 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 0.001232927 0.009112626 0.019078867 2 6 -0.027149553 -0.000365136 0.003541140 3 6 -0.003627649 -0.007288382 0.010932581 4 6 0.026211465 -0.009520450 -0.011539535 5 1 -0.004236784 -0.009466359 0.007729497 6 1 -0.006694803 0.005339205 -0.010275372 7 1 -0.000694560 0.011043705 -0.001367252 8 1 0.001393389 -0.011771753 -0.003208869 9 6 -0.006208551 -0.014197530 0.001940539 10 1 0.011747436 0.005559674 0.009302661 11 1 -0.007350925 0.007890545 0.005895137 12 6 0.002141242 0.011007837 -0.016585394 13 1 0.010546482 -0.008031154 0.002638955 14 1 -0.003654464 -0.002788073 0.011560664 15 6 -0.009440674 -0.037877118 0.019846373 16 1 0.011472403 -0.004968871 -0.007425966 17 6 -0.055519360 0.008951544 0.019674859 18 1 0.004974541 -0.001651648 0.004885804 19 6 -0.065557272 -0.014653651 -0.131521214 20 6 0.234695097 -0.011652095 -0.047610415 21 8 -0.095103113 -0.028640117 0.034076208 22 8 0.107852177 0.099905930 0.092086915 23 8 -0.127029451 0.004061273 -0.013656183 ------------------------------------------------------------------- Cartesian Forces: Max 0.234695097 RMS 0.046123423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171952646 RMS 0.021578147 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= -9.88D-02 DEPred=-9.04D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0663D+00 Trust test= 1.09D+00 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07213290 RMS(Int)= 0.01321698 Iteration 2 RMS(Cart)= 0.01338673 RMS(Int)= 0.00219103 Iteration 3 RMS(Cart)= 0.00010749 RMS(Int)= 0.00218862 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00218862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93548 -0.00941 -0.02727 0.00000 -0.02731 2.90816 R2 2.54969 -0.00626 -0.01098 0.00000 -0.01054 2.53915 R3 2.03236 0.00732 0.02071 0.00000 0.02071 2.05307 R4 2.03693 0.01126 0.03101 0.00000 0.03101 2.06794 R5 2.94452 0.00493 0.01639 0.00000 0.01645 2.96097 R6 2.87586 0.01930 0.06334 0.00000 0.06361 2.93947 R7 2.88085 -0.00539 -0.01709 0.00000 -0.01681 2.86404 R8 2.03675 0.01078 0.02948 0.00000 0.02948 2.06623 R9 2.90218 0.01410 0.04587 0.00000 0.04602 2.94820 R10 2.97385 0.00377 0.02103 0.00000 0.02038 2.99423 R11 2.03166 0.00729 0.01931 0.00000 0.01931 2.05097 R12 2.03687 0.01151 0.02972 0.00000 0.02972 2.06658 R13 2.03760 0.01103 0.03119 0.00000 0.03119 2.06879 R14 2.92640 0.00700 0.02110 0.00000 0.02137 2.94776 R15 2.03800 0.01172 0.03198 0.00000 0.03198 2.06998 R16 2.03632 0.01045 0.02862 0.00000 0.02862 2.06494 R17 2.03826 0.01196 0.03252 0.00000 0.03252 2.07078 R18 2.86722 0.00804 0.03080 0.00000 0.03142 2.89864 R19 2.90536 -0.00981 -0.00964 0.00000 -0.00909 2.89627 R20 2.03607 0.00457 0.02812 0.00000 0.02812 2.06419 R21 2.98069 0.03859 0.14101 0.00000 0.14049 3.12117 R22 3.26318 -0.05398 -0.17105 0.00000 -0.17039 3.09279 R23 2.48619 -0.17195 -0.32991 0.00000 -0.32991 2.15628 R24 3.01768 -0.04568 -0.10067 0.00000 -0.10266 2.91502 R25 2.77196 -0.10815 -0.18582 0.00000 -0.18582 2.58614 A1 1.98036 0.00031 0.00033 0.00000 -0.00026 1.98009 A2 2.14562 -0.00346 -0.01251 0.00000 -0.01237 2.13325 A3 2.15705 0.00308 0.01194 0.00000 0.01212 2.16917 A4 1.95517 -0.00205 -0.00865 0.00000 -0.00836 1.94681 A5 1.83845 -0.00283 -0.01278 0.00000 -0.01320 1.82524 A6 1.77331 0.00477 0.01613 0.00000 0.01615 1.78946 A7 1.89560 0.00282 0.00891 0.00000 0.00903 1.90463 A8 1.95662 0.00201 0.00459 0.00000 0.00424 1.96086 A9 2.03891 -0.00518 -0.01005 0.00000 -0.00969 2.02922 A10 1.94564 0.00258 0.00890 0.00000 0.00892 1.95456 A11 1.92128 -0.00367 -0.01177 0.00000 -0.01193 1.90935 A12 1.96702 -0.00163 -0.01491 0.00000 -0.01494 1.95208 A13 1.96229 0.00244 0.00888 0.00000 0.00909 1.97138 A14 1.91347 -0.00367 -0.01254 0.00000 -0.01277 1.90070 A15 1.74603 0.00397 0.02208 0.00000 0.02215 1.76818 A16 1.94913 0.00936 0.03224 0.00000 0.03210 1.98123 A17 2.17123 -0.00212 -0.00687 0.00000 -0.00681 2.16441 A18 2.16275 -0.00724 -0.02546 0.00000 -0.02543 2.13733 A19 1.83330 0.00386 0.01760 0.00000 0.01772 1.85102 A20 2.01897 0.00095 0.00019 0.00000 0.00024 2.01920 A21 1.86098 -0.00502 -0.01425 0.00000 -0.01449 1.84649 A22 1.90188 -0.00310 -0.01257 0.00000 -0.01260 1.88928 A23 1.94193 -0.00019 -0.00790 0.00000 -0.00751 1.93442 A24 1.90618 0.00345 0.01616 0.00000 0.01611 1.92229 A25 1.91895 0.00494 0.01786 0.00000 0.01779 1.93674 A26 2.00053 -0.00216 -0.00936 0.00000 -0.00982 1.99071 A27 1.81069 -0.00203 -0.00591 0.00000 -0.00575 1.80494 A28 1.89948 0.00260 0.01223 0.00000 0.01254 1.91201 A29 1.92111 -0.00280 -0.01069 0.00000 -0.01088 1.91022 A30 1.91119 -0.00095 -0.00566 0.00000 -0.00572 1.90546 A31 1.97348 0.00074 0.01120 0.00000 0.01089 1.98437 A32 1.85991 -0.00003 -0.00173 0.00000 -0.00263 1.85728 A33 1.89085 0.01126 0.02743 0.00000 0.02815 1.91900 A34 1.88601 0.00443 0.01402 0.00000 0.01462 1.90063 A35 1.90779 -0.00062 -0.00569 0.00000 -0.00674 1.90105 A36 1.94626 -0.01644 -0.04658 0.00000 -0.04665 1.89962 A37 1.95238 -0.00108 -0.00197 0.00000 -0.00148 1.95090 A38 1.85988 -0.00712 -0.03116 0.00000 -0.03205 1.82782 A39 1.97820 0.02018 0.04969 0.00000 0.04882 2.02702 A40 1.92824 0.00448 0.00491 0.00000 0.00503 1.93327 A41 1.82023 -0.01779 -0.05080 0.00000 -0.05015 1.77007 A42 1.92627 0.00172 0.03127 0.00000 0.03165 1.95792 A43 1.58361 0.04275 0.13778 0.00000 0.13766 1.72127 A44 2.64066 -0.04657 -0.12833 0.00000 -0.12882 2.51184 A45 2.03982 0.00175 -0.01575 0.00000 -0.01519 2.02463 A46 1.76534 0.02963 0.08805 0.00000 0.07807 1.84341 A47 1.50190 0.06869 0.18389 0.00000 0.17184 1.67375 A48 1.56532 0.04840 0.20552 0.00000 0.19026 1.75558 A49 1.71846 0.00013 0.00755 0.00000 0.00482 1.72328 D1 2.89514 0.00717 0.03278 0.00000 0.03261 2.92774 D2 0.83745 0.00657 0.03441 0.00000 0.03396 0.87142 D3 -1.29658 0.01136 0.04357 0.00000 0.04307 -1.25351 D4 -0.26481 0.00293 0.01320 0.00000 0.01317 -0.25165 D5 -2.32249 0.00233 0.01483 0.00000 0.01452 -2.30797 D6 1.82666 0.00712 0.02399 0.00000 0.02362 1.85028 D7 0.27869 -0.00721 -0.04014 0.00000 -0.04099 0.23770 D8 -2.84995 -0.00640 -0.03120 0.00000 -0.03174 -2.88169 D9 -2.84441 -0.00286 -0.02028 0.00000 -0.02078 -2.86520 D10 0.31013 -0.00205 -0.01134 0.00000 -0.01153 0.29860 D11 -1.15897 0.00133 0.00348 0.00000 0.00388 -1.15510 D12 2.97813 -0.00438 -0.01975 0.00000 -0.01951 2.95862 D13 0.89504 -0.00071 -0.00375 0.00000 -0.00364 0.89140 D14 3.02679 0.00384 0.01605 0.00000 0.01634 3.04313 D15 0.88071 -0.00187 -0.00718 0.00000 -0.00704 0.87366 D16 -1.20238 0.00180 0.00882 0.00000 0.00882 -1.19356 D17 0.79336 0.00275 0.00985 0.00000 0.01030 0.80366 D18 -1.35273 -0.00296 -0.01338 0.00000 -0.01309 -1.36581 D19 2.84738 0.00071 0.00262 0.00000 0.00278 2.85015 D20 -3.03318 -0.00101 0.00132 0.00000 0.00092 -3.03226 D21 1.18053 -0.00685 -0.02106 0.00000 -0.02172 1.15881 D22 -0.91576 0.00657 0.02014 0.00000 0.02006 -0.89570 D23 -0.94274 0.00032 0.00267 0.00000 0.00266 -0.94008 D24 -3.01221 -0.00551 -0.01971 0.00000 -0.01998 -3.03219 D25 1.17468 0.00790 0.02149 0.00000 0.02180 1.19648 D26 1.26076 0.00166 0.01082 0.00000 0.01090 1.27166 D27 -0.80872 -0.00417 -0.01157 0.00000 -0.01173 -0.82045 D28 -2.90501 0.00924 0.02963 0.00000 0.03004 -2.87497 D29 2.89054 0.00196 0.01529 0.00000 0.01512 2.90566 D30 -0.26393 0.00119 0.00651 0.00000 0.00618 -0.25774 D31 -1.20261 0.00428 0.02459 0.00000 0.02451 -1.17810 D32 1.92610 0.00351 0.01582 0.00000 0.01557 1.94168 D33 0.73019 0.00605 0.03631 0.00000 0.03630 0.76648 D34 -2.42428 0.00528 0.02753 0.00000 0.02736 -2.39692 D35 2.86612 -0.00232 -0.00823 0.00000 -0.00845 2.85767 D36 -1.31958 -0.00292 -0.01139 0.00000 -0.01150 -1.33108 D37 0.80359 -0.00164 -0.00116 0.00000 -0.00152 0.80206 D38 -1.23655 0.00006 0.00102 0.00000 0.00078 -1.23577 D39 0.86094 -0.00054 -0.00214 0.00000 -0.00227 0.85867 D40 2.98411 0.00074 0.00809 0.00000 0.00771 2.99181 D41 0.79235 -0.00103 0.00205 0.00000 0.00213 0.79448 D42 2.88983 -0.00162 -0.00111 0.00000 -0.00091 2.88892 D43 -1.27018 -0.00034 0.00912 0.00000 0.00906 -1.26112 D44 -0.74989 0.00196 -0.00424 0.00000 -0.00377 -0.75366 D45 -2.85895 0.00169 0.01125 0.00000 0.01110 -2.84785 D46 1.30212 -0.00794 -0.03684 0.00000 -0.03657 1.26555 D47 -2.92794 0.00255 0.00467 0.00000 0.00469 -2.92325 D48 1.24619 0.00228 0.02016 0.00000 0.01956 1.26575 D49 -0.87593 -0.00735 -0.02793 0.00000 -0.02811 -0.90404 D50 1.28996 -0.00075 -0.01156 0.00000 -0.01156 1.27840 D51 -0.81910 -0.00102 0.00393 0.00000 0.00331 -0.81579 D52 -2.94122 -0.01066 -0.04417 0.00000 -0.04436 -2.98558 D53 0.31554 -0.00505 -0.02139 0.00000 -0.02126 0.29428 D54 2.51997 -0.00256 -0.01260 0.00000 -0.01216 2.50780 D55 -1.66864 -0.00381 -0.01838 0.00000 -0.01808 -1.68672 D56 -1.67421 -0.00672 -0.03028 0.00000 -0.03045 -1.70466 D57 0.53021 -0.00423 -0.02149 0.00000 -0.02135 0.50886 D58 2.62478 -0.00547 -0.02727 0.00000 -0.02726 2.59752 D59 2.50874 -0.00499 -0.02027 0.00000 -0.02047 2.48828 D60 -1.57002 -0.00250 -0.01148 0.00000 -0.01137 -1.58139 D61 0.52456 -0.00375 -0.01726 0.00000 -0.01728 0.50728 D62 -0.24188 0.00501 0.01965 0.00000 0.01974 -0.22213 D63 1.82701 -0.00166 -0.01756 0.00000 -0.01797 1.80903 D64 -2.38642 -0.00747 -0.00702 0.00000 -0.00657 -2.39299 D65 -2.36778 0.00171 -0.00032 0.00000 0.00004 -2.36774 D66 -0.29890 -0.00497 -0.03753 0.00000 -0.03768 -0.33657 D67 1.77086 -0.01078 -0.02699 0.00000 -0.02627 1.74460 D68 1.81829 0.00959 0.02608 0.00000 0.02689 1.84518 D69 -2.39602 0.00291 -0.01113 0.00000 -0.01083 -2.40684 D70 -0.32626 -0.00290 -0.00058 0.00000 0.00058 -0.32568 D71 2.82906 -0.01057 -0.04457 0.00000 -0.04377 2.78529 D72 -0.04606 -0.00761 -0.03000 0.00000 -0.02993 -0.07600 D73 -1.29667 -0.00284 -0.01698 0.00000 -0.01611 -1.31278 D74 2.11139 0.00012 -0.00241 0.00000 -0.00227 2.10912 D75 0.78758 -0.00801 -0.03289 0.00000 -0.03036 0.75722 D76 -2.08754 -0.00504 -0.01832 0.00000 -0.01652 -2.10406 D77 -2.48686 0.02895 0.09441 0.00000 0.10047 -2.38638 D78 2.24472 -0.03197 -0.13863 0.00000 -0.14123 2.10350 D79 -0.35926 0.02723 0.08717 0.00000 0.09140 -0.26787 D80 -1.91087 -0.03369 -0.14587 0.00000 -0.15031 -2.06117 D81 1.71184 0.02334 0.08026 0.00000 0.08377 1.79561 D82 0.16024 -0.03759 -0.15278 0.00000 -0.15793 0.00231 D83 -0.95307 0.02015 0.07142 0.00000 0.07468 -0.87839 D84 2.04627 0.00629 0.03159 0.00000 0.03464 2.08091 D85 0.82600 -0.03603 -0.11604 0.00000 -0.12293 0.70306 D86 2.32549 0.04300 0.10212 0.00000 0.10988 2.43538 Item Value Threshold Converged? Maximum Force 0.171953 0.000450 NO RMS Force 0.021578 0.000300 NO Maximum Displacement 0.470079 0.001800 NO RMS Displacement 0.074010 0.001200 NO Predicted change in Energy=-1.579133D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555219 0.786579 -1.059169 2 6 0 0.932948 0.588679 -0.720779 3 6 0 0.187421 3.055328 -0.889531 4 6 0 -0.957433 2.065798 -0.974039 5 1 0 -1.192824 -0.035967 -1.370986 6 1 0 -1.997529 2.374547 -0.945552 7 1 0 -0.146150 4.082739 -1.058892 8 1 0 1.177635 -0.469660 -0.588279 9 6 0 0.930391 2.873229 0.470179 10 1 0 1.892829 3.380522 0.359257 11 1 0 0.423367 3.287975 1.347338 12 6 0 1.130209 1.335797 0.642309 13 1 0 2.096196 1.143084 1.121475 14 1 0 0.331526 0.933139 1.270011 15 6 0 1.645407 1.210339 -1.955898 16 1 0 2.732057 1.068952 -1.954862 17 6 0 1.339918 2.713112 -1.921621 18 1 0 2.206144 3.276467 -1.567421 19 6 0 1.068276 0.617263 -3.245925 20 6 0 1.006870 3.015394 -3.510856 21 8 0 1.535643 1.791151 -4.286178 22 8 0 0.337859 -0.155758 -3.659363 23 8 0 2.034261 3.898508 -3.704355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538933 0.000000 3 C 2.393223 2.582372 0.000000 4 C 1.343660 2.412377 1.515587 0.000000 5 H 1.086439 2.309082 3.419500 2.151834 0.000000 6 H 2.148211 3.439120 2.289238 1.085329 2.576649 7 H 3.321447 3.672496 1.093401 2.175645 4.261064 8 H 2.191496 1.094308 3.673802 3.337045 2.533731 9 C 2.983296 2.576346 1.560120 2.510297 4.044917 10 H 3.838413 3.143602 2.138606 3.410303 4.918067 11 H 3.606368 3.438456 2.261278 2.964645 4.588022 12 C 2.457099 1.566878 2.488407 2.739293 3.366240 13 H 3.451421 2.248202 3.368122 3.816704 4.291873 14 H 2.496573 2.107986 3.031184 2.824906 3.199637 15 C 2.413805 1.555499 2.582024 2.910436 3.154514 16 H 3.418799 2.233924 3.399382 3.945637 4.119035 17 C 2.836706 2.474038 1.584478 2.568025 3.778282 18 H 3.752731 3.092253 2.140952 3.438901 4.750135 19 C 2.728792 2.528931 3.503236 3.370937 3.009099 20 C 3.663128 3.698505 2.746713 3.345992 4.327643 21 O 3.974225 3.810676 3.866918 4.154651 4.391040 22 O 2.906303 3.089271 4.243309 3.718071 2.755723 23 O 4.835961 4.590162 3.470591 4.445637 5.598105 6 7 8 9 10 6 H 0.000000 7 H 2.521581 0.000000 8 H 4.277713 4.764265 0.000000 9 C 3.290242 2.227086 3.515163 0.000000 10 H 4.224854 2.581024 4.029048 1.093588 0.000000 11 H 3.457229 2.597295 4.293641 1.094759 1.773186 12 C 3.658285 3.474027 2.185468 1.559889 2.200593 13 H 4.748441 4.292283 2.523481 2.185564 2.372439 14 H 3.522907 3.946130 2.477294 2.182275 3.042503 15 C 3.955650 3.502140 2.216211 3.026929 3.182900 16 H 5.009219 4.262600 2.578974 3.518841 3.376805 17 C 3.493693 2.197403 3.454588 2.431883 2.439990 18 H 4.344082 2.538102 4.006247 2.437612 1.954758 19 C 4.216506 4.274046 2.873403 4.349462 4.616581 20 C 4.002235 2.912183 4.551507 3.984306 3.986980 21 O 4.897289 4.300602 4.349011 4.915297 4.922778 22 O 4.384205 4.996156 3.199268 5.155480 5.574272 23 O 5.117498 3.433163 5.433657 4.438069 4.098933 11 12 13 14 15 11 H 0.000000 12 C 2.192645 0.000000 13 H 2.729456 1.095386 0.000000 14 H 2.357895 1.092720 1.783311 0.000000 15 C 4.089172 2.651763 3.110942 3.494226 0.000000 16 H 4.599853 3.063074 3.142239 4.022537 1.095810 17 C 3.443346 2.917998 3.506763 3.791000 1.533893 18 H 3.416759 3.131571 3.434177 4.129939 2.175827 19 C 5.352259 3.954553 4.517443 4.586530 1.532642 20 C 4.900696 4.481633 5.113772 5.258190 2.466545 21 O 5.934150 4.966055 5.475118 5.749549 2.404079 22 O 6.077308 4.621357 5.256915 5.048214 2.545132 23 O 5.337353 5.126235 5.557413 6.036310 3.230257 16 17 18 19 20 16 H 0.000000 17 C 2.154628 0.000000 18 H 2.302133 1.092325 0.000000 19 C 2.153842 2.494024 3.344172 0.000000 20 C 3.030845 1.651654 2.298555 2.413502 0.000000 21 O 2.718089 2.545476 3.169759 1.636634 1.542561 22 O 3.183932 3.500612 4.432480 1.141052 3.244354 23 O 3.399123 2.250647 2.232256 3.451066 1.368526 21 22 23 21 O 0.000000 22 O 2.370241 0.000000 23 O 2.242340 4.395097 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 -1.143484 1.320518 0.814331 2 6 0 -1.145154 1.042759 -0.699328 3 6 0 -1.052330 -1.070744 0.781596 4 6 0 -1.266922 0.210775 1.561764 5 1 0 -1.015902 2.320372 1.219750 6 1 0 -1.517040 0.214847 2.617871 7 1 0 -0.922418 -1.933968 1.439998 8 1 0 -1.260433 1.964999 -1.276990 9 6 0 -2.215602 -1.255512 -0.241455 10 1 0 -1.870779 -2.004871 -0.959434 11 1 0 -3.167548 -1.595811 0.178656 12 6 0 -2.398342 0.131368 -0.931690 13 1 0 -2.654571 -0.015112 -1.986564 14 1 0 -3.205219 0.679408 -0.439106 15 6 0 0.242164 0.375229 -0.921429 16 1 0 0.480593 0.195347 -1.975750 17 6 0 0.198793 -0.969838 -0.185400 18 1 0 0.071340 -1.793672 -0.891252 19 6 0 1.344625 1.242238 -0.303475 20 6 0 1.682622 -0.993821 0.539609 21 8 0 2.508626 0.099665 -0.168559 22 8 0 1.552148 2.232514 0.224055 23 8 0 2.137196 -2.110850 -0.107286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3111119 0.8463485 0.6460309 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.3897460406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998837 -0.022123 -0.006027 -0.042415 Ang= -5.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.548237995 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0099 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 -0.000823807 0.001826482 0.011142159 2 6 -0.015191617 -0.003341631 -0.005380116 3 6 0.003837279 -0.002412915 0.006860705 4 6 0.008006923 -0.003962479 -0.008283689 5 1 -0.001276471 -0.001848889 0.009574038 6 1 -0.000286333 0.002227223 -0.009565088 7 1 0.002040157 0.000913885 0.001590998 8 1 0.000603234 -0.000169374 -0.003551281 9 6 -0.002555556 -0.010685265 -0.004397765 10 1 0.002187052 0.001019343 0.007471576 11 1 -0.002829888 0.002061895 -0.003635886 12 6 0.004777327 0.006351686 -0.006318415 13 1 0.000287416 -0.004400208 -0.001843463 14 1 0.003929126 0.000306653 0.005436010 15 6 -0.002848078 -0.024177565 0.022294965 16 1 -0.000064058 -0.002062674 -0.003227329 17 6 -0.055148706 0.001038798 -0.001139854 18 1 -0.001681167 0.000740651 -0.015173465 19 6 0.058831537 0.120865268 -0.021375549 20 6 0.230785570 0.018613711 -0.015152680 21 8 -0.070284105 -0.000107361 0.050452611 22 8 -0.040563919 -0.072443868 -0.010182059 23 8 -0.121731917 -0.030353364 -0.005596422 ------------------------------------------------------------------- Cartesian Forces: Max 0.230785570 RMS 0.039604427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110178021 RMS 0.015246164 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 --- 0.00312 0.00439 0.00634 0.00916 0.01419 Eigenvalues --- 0.01534 0.01668 0.02052 0.02756 0.03084 Eigenvalues --- 0.03758 0.04039 0.04354 0.04566 0.04849 Eigenvalues --- 0.05051 0.05095 0.05370 0.05518 0.05842 Eigenvalues --- 0.06186 0.06516 0.07108 0.07412 0.07563 Eigenvalues --- 0.07915 0.08553 0.08780 0.09104 0.10852 Eigenvalues --- 0.12152 0.12907 0.14844 0.15808 0.15994 Eigenvalues --- 0.16018 0.18106 0.19845 0.21505 0.23154 Eigenvalues --- 0.23348 0.24992 0.25244 0.25589 0.26272 Eigenvalues --- 0.26838 0.27950 0.28630 0.29023 0.29149 Eigenvalues --- 0.30283 0.37126 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37266 0.48964 0.79481 RFO step: Lambda=-1.10431223D-01 EMin= 3.11720920D-03 Quartic linear search produced a step of 0.29700. Iteration 1 RMS(Cart)= 0.04882514 RMS(Int)= 0.01785490 Iteration 2 RMS(Cart)= 0.01684279 RMS(Int)= 0.00414951 Iteration 3 RMS(Cart)= 0.00092974 RMS(Int)= 0.00406712 Iteration 4 RMS(Cart)= 0.00000412 RMS(Int)= 0.00406712 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00406712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90816 -0.00450 -0.00811 -0.01162 -0.01979 2.88838 R2 2.53915 -0.00324 -0.00313 -0.00636 -0.00953 2.52962 R3 2.05307 -0.00060 0.00615 -0.00180 0.00435 2.05743 R4 2.06794 -0.00013 0.00921 -0.00102 0.00819 2.07613 R5 2.96097 -0.00143 0.00488 -0.00557 -0.00091 2.96006 R6 2.93947 -0.00041 0.01889 0.00033 0.01895 2.95841 R7 2.86404 -0.00113 -0.00499 -0.00297 -0.00792 2.85612 R8 2.06623 -0.00001 0.00876 -0.00073 0.00802 2.07425 R9 2.94820 0.00049 0.01367 0.00017 0.01414 2.96234 R10 2.99423 -0.00499 0.00605 -0.01930 -0.01305 2.98118 R11 2.05097 0.00066 0.00574 0.00097 0.00671 2.05768 R12 2.06658 0.00164 0.00883 0.00286 0.01169 2.07827 R13 2.06879 -0.00082 0.00926 -0.00253 0.00673 2.07552 R14 2.94776 -0.00082 0.00635 -0.00348 0.00296 2.95072 R15 2.06998 0.00022 0.00950 -0.00028 0.00922 2.07920 R16 2.06494 0.00014 0.00850 -0.00038 0.00812 2.07307 R17 2.07078 0.00020 0.00966 -0.00034 0.00931 2.08009 R18 2.89864 0.00226 0.00933 0.00621 0.01539 2.91403 R19 2.89627 -0.01069 -0.00270 -0.01974 -0.02518 2.87109 R20 2.06419 -0.00587 0.00835 -0.01330 -0.00495 2.05925 R21 3.12117 -0.00944 0.04173 -0.04025 0.00398 3.12515 R22 3.09279 -0.03643 -0.05061 -0.11773 -0.16933 2.92346 R23 2.15628 0.07873 -0.09799 0.15094 0.05295 2.20923 R24 2.91502 -0.04860 -0.03049 -0.14745 -0.17675 2.73826 R25 2.58614 -0.11018 -0.05519 -0.26833 -0.32352 2.26262 A1 1.98009 -0.00018 -0.00008 0.00084 0.00019 1.98028 A2 2.13325 -0.00103 -0.00367 -0.00315 -0.00665 2.12661 A3 2.16917 0.00111 0.00360 0.00188 0.00566 2.17483 A4 1.94681 -0.00132 -0.00248 -0.00149 -0.00400 1.94281 A5 1.82524 0.00002 -0.00392 0.00075 -0.00306 1.82219 A6 1.78946 0.00370 0.00480 0.01593 0.02048 1.80994 A7 1.90463 0.00191 0.00268 0.00593 0.00872 1.91335 A8 1.96086 0.00233 0.00126 0.00589 0.00706 1.96792 A9 2.02922 -0.00676 -0.00288 -0.02661 -0.02943 1.99980 A10 1.95456 0.00064 0.00265 0.00176 0.00448 1.95903 A11 1.90935 -0.00151 -0.00354 -0.00150 -0.00529 1.90406 A12 1.95208 0.00207 -0.00444 0.00921 0.00507 1.95714 A13 1.97138 0.00214 0.00270 0.00590 0.00866 1.98004 A14 1.90070 -0.00279 -0.00379 -0.00868 -0.01271 1.88799 A15 1.76818 -0.00058 0.00658 -0.00719 -0.00054 1.76763 A16 1.98123 0.00348 0.00953 0.01037 0.01951 2.00074 A17 2.16441 -0.00037 -0.00202 -0.00120 -0.00306 2.16135 A18 2.13733 -0.00313 -0.00755 -0.00931 -0.01670 2.12062 A19 1.85102 0.00120 0.00526 0.00522 0.01049 1.86151 A20 2.01920 -0.00130 0.00007 -0.00908 -0.00898 2.01023 A21 1.84649 0.00101 -0.00430 0.00816 0.00381 1.85030 A22 1.88928 -0.00108 -0.00374 -0.00444 -0.00816 1.88112 A23 1.93442 -0.00056 -0.00223 -0.00413 -0.00621 1.92821 A24 1.92229 0.00076 0.00479 0.00427 0.00897 1.93126 A25 1.93674 0.00040 0.00528 -0.00173 0.00308 1.93983 A26 1.99071 -0.00071 -0.00292 -0.00246 -0.00541 1.98530 A27 1.80494 -0.00015 -0.00171 0.00202 0.00043 1.80536 A28 1.91201 0.00298 0.00372 0.01247 0.01648 1.92850 A29 1.91022 -0.00117 -0.00323 -0.00312 -0.00635 1.90387 A30 1.90546 -0.00168 -0.00170 -0.00835 -0.01012 1.89535 A31 1.98437 -0.00042 0.00323 0.00162 0.00422 1.98858 A32 1.85728 0.00529 -0.00078 0.01891 0.01835 1.87563 A33 1.91900 0.00404 0.00836 0.00883 0.01841 1.93742 A34 1.90063 0.00021 0.00434 -0.00252 0.00258 1.90320 A35 1.90105 0.00168 -0.00200 0.00564 0.00340 1.90445 A36 1.89962 -0.01148 -0.01385 -0.03459 -0.05071 1.84891 A37 1.95090 -0.00465 -0.00044 -0.01611 -0.01714 1.93376 A38 1.82782 0.00089 -0.00952 0.01587 0.00685 1.83467 A39 2.02702 0.01481 0.01450 0.05453 0.06828 2.09530 A40 1.93327 0.00355 0.00149 0.02014 0.02115 1.95441 A41 1.77007 -0.00491 -0.01490 -0.01287 -0.02609 1.74398 A42 1.95792 -0.01002 0.00940 -0.06321 -0.05395 1.90397 A43 1.72127 0.01482 0.04089 0.04138 0.07853 1.79980 A44 2.51184 -0.03104 -0.03826 -0.08293 -0.11984 2.39200 A45 2.02463 0.01509 -0.00451 0.04397 0.04245 2.06708 A46 1.84341 0.01454 0.02319 0.04985 0.05777 1.90118 A47 1.67375 0.05617 0.05104 0.22722 0.25383 1.92757 A48 1.75558 0.02972 0.05651 0.14053 0.16182 1.91740 A49 1.72328 0.01009 0.00143 0.04190 0.04627 1.76955 D1 2.92774 0.00599 0.00969 0.03217 0.04190 2.96964 D2 0.87142 0.00438 0.01009 0.02545 0.03535 0.90676 D3 -1.25351 0.01028 0.01279 0.04777 0.06050 -1.19302 D4 -0.25165 0.00319 0.00391 0.01993 0.02394 -0.22771 D5 -2.30797 0.00157 0.00431 0.01321 0.01738 -2.29059 D6 1.85028 0.00747 0.00702 0.03553 0.04253 1.89282 D7 0.23770 -0.00568 -0.01217 -0.03411 -0.04660 0.19110 D8 -2.88169 -0.00476 -0.00943 -0.02664 -0.03617 -2.91786 D9 -2.86520 -0.00276 -0.00617 -0.02145 -0.02774 -2.89294 D10 0.29860 -0.00183 -0.00343 -0.01398 -0.01732 0.28128 D11 -1.15510 0.00137 0.00115 0.00655 0.00796 -1.14714 D12 2.95862 -0.00239 -0.00579 -0.00685 -0.01245 2.94616 D13 0.89140 0.00010 -0.00108 0.00322 0.00221 0.89361 D14 3.04313 0.00195 0.00485 0.00495 0.01000 3.05314 D15 0.87366 -0.00181 -0.00209 -0.00845 -0.01041 0.86325 D16 -1.19356 0.00069 0.00262 0.00163 0.00426 -1.18930 D17 0.80366 0.00262 0.00306 0.01355 0.01673 0.82039 D18 -1.36581 -0.00115 -0.00389 0.00014 -0.00369 -1.36950 D19 2.85015 0.00135 0.00083 0.01022 0.01098 2.86113 D20 -3.03226 -0.00104 0.00027 -0.00481 -0.00454 -3.03680 D21 1.15881 -0.00462 -0.00645 -0.01540 -0.02302 1.13579 D22 -0.89570 0.00389 0.00596 0.01031 0.01719 -0.87851 D23 -0.94008 0.00077 0.00079 0.00591 0.00690 -0.93318 D24 -3.03219 -0.00281 -0.00593 -0.00469 -0.01158 -3.04377 D25 1.19648 0.00570 0.00647 0.02102 0.02863 1.22511 D26 1.27166 -0.00032 0.00324 -0.00368 -0.00004 1.27162 D27 -0.82045 -0.00391 -0.00349 -0.01428 -0.01852 -0.83897 D28 -2.87497 0.00460 0.00892 0.01143 0.02169 -2.85328 D29 2.90566 0.00300 0.00449 0.02234 0.02693 2.93260 D30 -0.25774 0.00212 0.00184 0.01512 0.01696 -0.24078 D31 -1.17810 0.00510 0.00728 0.03017 0.03748 -1.14062 D32 1.94168 0.00423 0.00463 0.02294 0.02750 1.96918 D33 0.76648 0.00465 0.01078 0.02560 0.03651 0.80299 D34 -2.39692 0.00378 0.00813 0.01837 0.02653 -2.37039 D35 2.85767 -0.00030 -0.00251 0.00058 -0.00189 2.85578 D36 -1.33108 -0.00160 -0.00342 -0.00681 -0.01017 -1.34125 D37 0.80206 -0.00070 -0.00045 -0.00104 -0.00161 0.80045 D38 -1.23577 0.00094 0.00023 0.00605 0.00627 -1.22951 D39 0.85867 -0.00035 -0.00067 -0.00134 -0.00202 0.85665 D40 2.99181 0.00054 0.00229 0.00444 0.00654 2.99836 D41 0.79448 -0.00173 0.00063 -0.00565 -0.00518 0.78930 D42 2.88892 -0.00303 -0.00027 -0.01304 -0.01347 2.87545 D43 -1.26112 -0.00213 0.00269 -0.00726 -0.00490 -1.26602 D44 -0.75366 -0.00020 -0.00112 -0.00008 -0.00133 -0.75499 D45 -2.84785 -0.00253 0.00330 -0.02541 -0.02167 -2.86951 D46 1.26555 0.00004 -0.01086 0.00831 -0.00228 1.26328 D47 -2.92325 -0.00043 0.00139 -0.00243 -0.00137 -2.92462 D48 1.26575 -0.00276 0.00581 -0.02776 -0.02171 1.24404 D49 -0.90404 -0.00019 -0.00835 0.00596 -0.00232 -0.90635 D50 1.27840 -0.00139 -0.00343 -0.00186 -0.00562 1.27278 D51 -0.81579 -0.00372 0.00098 -0.02719 -0.02595 -0.84174 D52 -2.98558 -0.00115 -0.01318 0.00654 -0.00656 -2.99214 D53 0.29428 -0.00349 -0.00631 -0.01554 -0.02194 0.27234 D54 2.50780 -0.00190 -0.00361 -0.01071 -0.01422 2.49358 D55 -1.68672 -0.00286 -0.00537 -0.01524 -0.02052 -1.70724 D56 -1.70466 -0.00518 -0.00904 -0.02414 -0.03332 -1.73798 D57 0.50886 -0.00359 -0.00634 -0.01931 -0.02560 0.48326 D58 2.59752 -0.00455 -0.00810 -0.02384 -0.03190 2.56562 D59 2.48828 -0.00396 -0.00608 -0.01873 -0.02495 2.46332 D60 -1.58139 -0.00237 -0.00338 -0.01390 -0.01723 -1.59862 D61 0.50728 -0.00333 -0.00513 -0.01843 -0.02353 0.48374 D62 -0.22213 0.00303 0.00586 0.00566 0.01197 -0.21016 D63 1.80903 0.00350 -0.00534 0.02815 0.02303 1.83206 D64 -2.39299 -0.00921 -0.00195 -0.04315 -0.04436 -2.43734 D65 -2.36774 0.00025 0.00001 -0.00616 -0.00592 -2.37366 D66 -0.33657 0.00071 -0.01119 0.01632 0.00514 -0.33143 D67 1.74460 -0.01199 -0.00780 -0.05498 -0.06225 1.68235 D68 1.84518 0.00472 0.00799 0.00843 0.01684 1.86201 D69 -2.40684 0.00519 -0.00322 0.03092 0.02790 -2.37895 D70 -0.32568 -0.00752 0.00017 -0.04038 -0.03949 -0.36517 D71 2.78529 -0.00597 -0.01300 -0.01534 -0.02832 2.75697 D72 -0.07600 -0.00652 -0.00889 -0.04693 -0.05496 -0.13095 D73 -1.31278 -0.00262 -0.00478 -0.00347 -0.00776 -1.32055 D74 2.10912 -0.00316 -0.00068 -0.03506 -0.03440 2.07472 D75 0.75722 -0.00802 -0.00902 -0.02320 -0.03109 0.72613 D76 -2.10406 -0.00857 -0.00491 -0.05478 -0.05772 -2.16178 D77 -2.38638 0.02554 0.02984 0.10162 0.13857 -2.24781 D78 2.10350 -0.02559 -0.04194 -0.12511 -0.17537 1.92813 D79 -0.26787 0.02432 0.02714 0.10194 0.13493 -0.13294 D80 -2.06117 -0.02682 -0.04464 -0.12478 -0.17902 -2.24019 D81 1.79561 0.02118 0.02488 0.08982 0.12318 1.91880 D82 0.00231 -0.02996 -0.04691 -0.13691 -0.19076 -0.18845 D83 -0.87839 0.01596 0.02218 0.06475 0.08857 -0.78982 D84 2.08091 0.00710 0.01029 0.06004 0.07516 2.15607 D85 0.70306 -0.02584 -0.03651 -0.10073 -0.14424 0.55882 D86 2.43538 0.04669 0.03264 0.19697 0.23693 2.67231 Item Value Threshold Converged? Maximum Force 0.110178 0.000450 NO RMS Force 0.015246 0.000300 NO Maximum Displacement 0.367370 0.001800 NO RMS Displacement 0.053692 0.001200 NO Predicted change in Energy=-1.050334D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562549 0.782355 -1.043369 2 6 0 0.915266 0.569181 -0.716543 3 6 0 0.201075 3.053337 -0.893909 4 6 0 -0.938737 2.066203 -0.997411 5 1 0 -1.210785 -0.041846 -1.336363 6 1 0 -1.977010 2.394279 -1.001029 7 1 0 -0.126485 4.086164 -1.069414 8 1 0 1.147080 -0.497589 -0.592932 9 6 0 0.928363 2.854613 0.480479 10 1 0 1.901737 3.359826 0.397997 11 1 0 0.405571 3.273833 1.350680 12 6 0 1.124576 1.314324 0.645273 13 1 0 2.091048 1.098211 1.124662 14 1 0 0.322768 0.916436 1.279497 15 6 0 1.660794 1.213830 -1.932884 16 1 0 2.750836 1.061253 -1.920456 17 6 0 1.364168 2.726871 -1.908485 18 1 0 2.218664 3.304387 -1.556676 19 6 0 1.101467 0.700293 -3.248848 20 6 0 1.154141 3.002211 -3.525581 21 8 0 1.507003 1.801845 -4.256529 22 8 0 0.340952 -0.117605 -3.594383 23 8 0 1.839857 3.914805 -3.886912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528462 0.000000 3 C 2.400588 2.590861 0.000000 4 C 1.338618 2.399436 1.511396 0.000000 5 H 1.088744 2.297308 3.430638 2.152388 0.000000 6 H 2.144945 3.431789 2.278132 1.088878 2.575705 7 H 3.332564 3.684960 1.097647 2.178343 4.276381 8 H 2.182655 1.098643 3.687084 3.329755 2.513945 9 C 2.973077 2.579968 1.567604 2.508349 4.033156 10 H 3.846245 3.162756 2.157594 3.418906 4.926172 11 H 3.588341 3.442142 2.264645 2.962949 4.563610 12 C 2.445588 1.566395 2.499220 2.742444 3.349626 13 H 3.441178 2.247749 3.386613 3.823585 4.272994 14 H 2.489472 2.110881 3.050385 2.845641 3.180065 15 C 2.433242 1.565525 2.567886 2.891231 3.190381 16 H 3.438835 2.249635 3.394626 3.933814 4.153605 17 C 2.870855 2.505566 1.577571 2.563183 3.824069 18 H 3.789364 3.144204 2.138447 3.437304 4.796555 19 C 2.764022 2.542524 3.448661 3.331233 3.091096 20 C 3.746487 3.723894 2.799401 3.412901 4.433040 21 O 3.955604 3.794879 3.818232 4.083305 4.394649 22 O 2.852002 3.013880 4.167373 3.626415 2.740854 23 O 4.865135 4.700990 3.519347 4.414423 5.609528 6 7 8 9 10 6 H 0.000000 7 H 2.508305 0.000000 8 H 4.276608 4.781192 0.000000 9 C 3.293625 2.243121 3.526657 0.000000 10 H 4.234883 2.606636 4.053529 1.099772 0.000000 11 H 3.461335 2.607647 4.307097 1.098320 1.775813 12 C 3.673751 3.491189 2.194696 1.561456 2.202090 13 H 4.769429 4.319640 2.527407 2.202671 2.383020 14 H 3.560027 3.970691 2.486956 2.182133 3.039792 15 C 3.936424 3.491454 2.233456 3.008812 3.177478 16 H 4.997483 4.260673 2.600835 3.507426 3.373371 17 C 3.478155 2.184894 3.489262 2.431746 2.451423 18 H 4.329056 2.519588 4.065970 2.452992 1.980976 19 C 4.171247 4.209741 2.913913 4.310329 4.583997 20 C 4.067807 2.974510 4.566079 4.015131 4.010144 21 O 4.804956 4.247834 4.340378 4.886961 4.924199 22 O 4.290454 4.926016 3.130964 5.077758 5.519753 23 O 5.020836 3.440081 5.549726 4.585731 4.321143 11 12 13 14 15 11 H 0.000000 12 C 2.203234 0.000000 13 H 2.761386 1.100267 0.000000 14 H 2.359924 1.097019 1.784329 0.000000 15 C 4.074432 2.635247 3.089835 3.492585 0.000000 16 H 4.593050 3.048235 3.115996 4.019476 1.100738 17 C 3.440963 2.928203 3.518646 3.811222 1.542037 18 H 3.426508 3.163220 3.474633 4.164206 2.196174 19 C 5.316299 3.942303 4.501689 4.599891 1.519318 20 C 4.940856 4.499540 5.111534 5.303811 2.447793 21 O 5.900906 4.940809 5.458336 5.730091 2.401820 22 O 5.996639 4.543036 5.177879 4.982397 2.505051 23 O 5.468124 5.273976 5.754318 6.163080 3.338496 16 17 18 19 20 16 H 0.000000 17 C 2.167320 0.000000 18 H 2.333922 1.089706 0.000000 19 C 2.148333 2.443891 3.300437 0.000000 20 C 2.982144 1.653760 2.258563 2.319092 0.000000 21 O 2.748242 2.527724 3.170694 1.547029 1.449026 22 O 3.162163 3.461252 4.403190 1.169074 3.224789 23 O 3.583238 2.356192 2.438463 3.359380 1.197328 21 22 23 21 O 0.000000 22 O 2.341452 0.000000 23 O 2.170717 4.311916 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 -1.207564 1.250110 0.870069 2 6 0 -1.217016 1.037628 -0.643523 3 6 0 -0.987036 -1.137095 0.745811 4 6 0 -1.223962 0.108348 1.568644 5 1 0 -1.137666 2.243430 1.310287 6 1 0 -1.421396 0.054689 2.638129 7 1 0 -0.799330 -2.019105 1.371634 8 1 0 -1.378410 1.983510 -1.178569 9 6 0 -2.178686 -1.324718 -0.255263 10 1 0 -1.839671 -2.040499 -1.018299 11 1 0 -3.103163 -1.719226 0.187470 12 6 0 -2.429028 0.077653 -0.894661 13 1 0 -2.699919 -0.025704 -1.956038 14 1 0 -3.256800 0.569095 -0.368610 15 6 0 0.185206 0.406912 -0.938211 16 1 0 0.400744 0.278295 -2.009951 17 6 0 0.227211 -0.971177 -0.247570 18 1 0 0.124354 -1.788299 -0.961146 19 6 0 1.295429 1.226214 -0.302226 20 6 0 1.775568 -0.951871 0.333067 21 8 0 2.459466 0.213377 -0.190534 22 8 0 1.392105 2.249099 0.255532 23 8 0 2.357243 -1.946003 0.006036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3482919 0.8388797 0.6469858 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3978798648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.05D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.010310 -0.005113 -0.024695 Ang= -3.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.651708707 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0094 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 -0.000122540 -0.001666939 0.005502648 2 6 -0.008207171 -0.003003157 -0.007115384 3 6 0.006355329 0.001832276 0.005219692 4 6 -0.000819516 0.001118782 -0.006254902 5 1 -0.000600364 0.000579853 0.009153518 6 1 0.001849520 0.000844346 -0.008465318 7 1 0.001596977 -0.001447928 0.003986321 8 1 0.001140617 0.003260195 -0.003629324 9 6 0.000375228 -0.007277428 -0.004542472 10 1 -0.001745632 -0.000287888 0.006222394 11 1 -0.001791283 0.000079741 -0.005136593 12 6 0.003038332 0.003099513 -0.001560292 13 1 -0.002084358 -0.001836794 -0.003291644 14 1 0.005734577 0.000962482 0.003875841 15 6 0.000412392 -0.016137665 0.022541656 16 1 -0.002750360 -0.002176498 -0.001024023 17 6 -0.048963346 -0.008998218 -0.018720526 18 1 0.001437498 0.003306086 -0.015066951 19 6 0.019838662 0.067793148 -0.029103122 20 6 0.116948136 -0.035455656 0.027675374 21 8 -0.054040998 -0.023672324 0.044021280 22 8 -0.008030812 -0.036103059 -0.000652993 23 8 -0.029570887 0.055187132 -0.023635178 ------------------------------------------------------------------- Cartesian Forces: Max 0.116948136 RMS 0.023270582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037271070 RMS 0.008995326 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= -1.03D-01 DEPred=-1.05D-01 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 8.4853D-01 2.3144D+00 Trust test= 9.85D-01 RLast= 7.71D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00426 0.00595 0.00925 0.01329 Eigenvalues --- 0.01420 0.01663 0.02035 0.02681 0.03018 Eigenvalues --- 0.03627 0.03860 0.04026 0.04306 0.04477 Eigenvalues --- 0.04867 0.05072 0.05165 0.05449 0.05712 Eigenvalues --- 0.05951 0.06237 0.07156 0.07283 0.07553 Eigenvalues --- 0.07982 0.08531 0.08735 0.09053 0.10754 Eigenvalues --- 0.12081 0.12438 0.15825 0.15988 0.16080 Eigenvalues --- 0.16524 0.18090 0.21228 0.21706 0.23310 Eigenvalues --- 0.24134 0.24975 0.25328 0.25579 0.26746 Eigenvalues --- 0.26964 0.28127 0.28961 0.29015 0.30063 Eigenvalues --- 0.37012 0.37202 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37264 Eigenvalues --- 0.45493 0.49013 0.71894 RFO step: Lambda=-5.46787955D-02 EMin= 3.11148743D-03 Quartic linear search produced a step of 0.38836. Iteration 1 RMS(Cart)= 0.04317280 RMS(Int)= 0.01259422 Iteration 2 RMS(Cart)= 0.01182464 RMS(Int)= 0.00685505 Iteration 3 RMS(Cart)= 0.00050750 RMS(Int)= 0.00683001 Iteration 4 RMS(Cart)= 0.00001266 RMS(Int)= 0.00683000 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00683000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88838 -0.00130 -0.00768 -0.00004 -0.00814 2.88023 R2 2.52962 0.00075 -0.00370 0.00326 -0.00155 2.52807 R3 2.05743 -0.00254 0.00169 -0.00739 -0.00570 2.05173 R4 2.07613 -0.00333 0.00318 -0.01010 -0.00692 2.06921 R5 2.96006 -0.00159 -0.00035 -0.00612 -0.00736 2.95270 R6 2.95841 -0.00684 0.00736 -0.01935 -0.01347 2.94494 R7 2.85612 0.00034 -0.00308 0.00247 -0.00095 2.85518 R8 2.07425 -0.00248 0.00312 -0.00773 -0.00462 2.06964 R9 2.96234 -0.00200 0.00549 -0.00769 -0.00150 2.96084 R10 2.98118 -0.00304 -0.00507 -0.01366 -0.01655 2.96462 R11 2.05768 -0.00148 0.00261 -0.00500 -0.00240 2.05528 R12 2.07827 -0.00214 0.00454 -0.00762 -0.00308 2.07519 R13 2.07552 -0.00319 0.00261 -0.00938 -0.00676 2.06876 R14 2.95072 -0.00264 0.00115 -0.00991 -0.00890 2.94183 R15 2.07920 -0.00290 0.00358 -0.00912 -0.00553 2.07367 R16 2.07307 -0.00230 0.00316 -0.00731 -0.00415 2.06892 R17 2.08009 -0.00244 0.00362 -0.00780 -0.00419 2.07591 R18 2.91403 0.00406 0.00598 0.00766 0.01320 2.92722 R19 2.87109 -0.00682 -0.00978 -0.00297 -0.01834 2.85276 R20 2.05925 -0.00198 -0.00192 -0.00416 -0.00608 2.05316 R21 3.12515 -0.01966 0.00155 -0.08251 -0.07396 3.05119 R22 2.92346 -0.03536 -0.06576 -0.12648 -0.19722 2.72624 R23 2.20923 0.03068 0.02056 0.03907 0.05964 2.26886 R24 2.73826 -0.01275 -0.06864 -0.00955 -0.07319 2.66508 R25 2.26262 0.03226 -0.12564 0.18113 0.05549 2.31812 A1 1.98028 -0.00003 0.00007 0.00298 0.00229 1.98257 A2 2.12661 -0.00014 -0.00258 -0.00057 -0.00278 2.12382 A3 2.17483 0.00011 0.00220 -0.00269 -0.00023 2.17459 A4 1.94281 -0.00016 -0.00155 0.00575 0.00374 1.94655 A5 1.82219 0.00054 -0.00119 0.00249 0.00211 1.82430 A6 1.80994 0.00183 0.00795 0.00794 0.01536 1.82530 A7 1.91335 0.00108 0.00339 0.00334 0.00682 1.92017 A8 1.96792 0.00090 0.00274 -0.00276 0.00040 1.96832 A9 1.99980 -0.00415 -0.01143 -0.01552 -0.02759 1.97220 A10 1.95903 0.00007 0.00174 -0.00225 -0.00062 1.95842 A11 1.90406 -0.00065 -0.00205 0.00280 0.00024 1.90430 A12 1.95714 0.00168 0.00197 0.00122 0.00458 1.96172 A13 1.98004 0.00065 0.00336 -0.00382 -0.00041 1.97964 A14 1.88799 -0.00148 -0.00494 0.00227 -0.00366 1.88434 A15 1.76763 -0.00022 -0.00021 0.00004 0.00007 1.76771 A16 2.00074 0.00058 0.00758 -0.00037 0.00651 2.00725 A17 2.16135 0.00051 -0.00119 0.00237 0.00145 2.16280 A18 2.12062 -0.00113 -0.00649 -0.00225 -0.00841 2.11221 A19 1.86151 0.00027 0.00407 0.00288 0.00661 1.86812 A20 2.01023 -0.00186 -0.00349 -0.01095 -0.01426 1.99596 A21 1.85030 0.00277 0.00148 0.01364 0.01533 1.86564 A22 1.88112 -0.00037 -0.00317 -0.00328 -0.00639 1.87473 A23 1.92821 -0.00081 -0.00241 -0.00327 -0.00544 1.92277 A24 1.93126 0.00000 0.00348 0.00108 0.00417 1.93543 A25 1.93983 -0.00083 0.00120 -0.00549 -0.00550 1.93433 A26 1.98530 -0.00009 -0.00210 -0.00066 -0.00216 1.98314 A27 1.80536 0.00075 0.00017 0.00801 0.00822 1.81359 A28 1.92850 0.00204 0.00640 0.00735 0.01417 1.94267 A29 1.90387 -0.00044 -0.00247 -0.00059 -0.00279 1.90108 A30 1.89535 -0.00161 -0.00393 -0.00895 -0.01302 1.88232 A31 1.98858 -0.00053 0.00164 -0.00013 0.00028 1.98886 A32 1.87563 0.00593 0.00713 0.01861 0.02864 1.90427 A33 1.93742 0.00081 0.00715 -0.00114 0.00525 1.94267 A34 1.90320 -0.00114 0.00100 -0.00392 -0.00292 1.90028 A35 1.90445 0.00168 0.00132 0.00377 0.00771 1.91216 A36 1.84891 -0.00730 -0.01969 -0.01859 -0.04264 1.80627 A37 1.93376 -0.00574 -0.00666 -0.01599 -0.02632 1.90744 A38 1.83467 0.00348 0.00266 0.01517 0.01890 1.85358 A39 2.09530 0.00727 0.02652 0.03113 0.05824 2.15354 A40 1.95441 0.00126 0.00821 0.01144 0.02116 1.97558 A41 1.74398 0.00456 -0.01013 0.02038 0.01333 1.75731 A42 1.90397 -0.01120 -0.02095 -0.06314 -0.08569 1.81827 A43 1.79980 0.00304 0.03050 0.01586 0.03873 1.83853 A44 2.39200 -0.01415 -0.04654 -0.03219 -0.07564 2.31636 A45 2.06708 0.01092 0.01649 0.02248 0.04333 2.11041 A46 1.90118 -0.00528 0.02243 -0.00860 -0.01437 1.88681 A47 1.92757 0.03727 0.09857 0.17648 0.23017 2.15774 A48 1.91740 0.02154 0.06284 0.14655 0.14884 2.06623 A49 1.76955 0.01794 0.01797 0.06936 0.09726 1.86681 D1 2.96964 0.00449 0.01627 0.03247 0.04929 3.01894 D2 0.90676 0.00299 0.01373 0.02419 0.03805 0.94481 D3 -1.19302 0.00660 0.02349 0.03700 0.06130 -1.13171 D4 -0.22771 0.00327 0.00930 0.02715 0.03690 -0.19081 D5 -2.29059 0.00176 0.00675 0.01887 0.02566 -2.26493 D6 1.89282 0.00537 0.01652 0.03168 0.04891 1.94172 D7 0.19110 -0.00434 -0.01810 -0.03598 -0.05370 0.13740 D8 -2.91786 -0.00309 -0.01405 -0.02701 -0.04063 -2.95849 D9 -2.89294 -0.00307 -0.01077 -0.03058 -0.04079 -2.93374 D10 0.28128 -0.00182 -0.00672 -0.02161 -0.02773 0.25356 D11 -1.14714 0.00126 0.00309 0.00964 0.01303 -1.13411 D12 2.94616 -0.00074 -0.00484 0.00474 0.00012 2.94629 D13 0.89361 0.00078 0.00086 0.01084 0.01175 0.90536 D14 3.05314 0.00062 0.00388 -0.00012 0.00402 3.05715 D15 0.86325 -0.00138 -0.00404 -0.00502 -0.00888 0.85437 D16 -1.18930 0.00014 0.00165 0.00108 0.00274 -1.18656 D17 0.82039 0.00182 0.00650 0.01333 0.01965 0.84004 D18 -1.36950 -0.00018 -0.00143 0.00843 0.00675 -1.36274 D19 2.86113 0.00134 0.00426 0.01453 0.01838 2.87951 D20 -3.03680 -0.00049 -0.00176 -0.00417 -0.00537 -3.04217 D21 1.13579 -0.00290 -0.00894 -0.01227 -0.02251 1.11329 D22 -0.87851 0.00199 0.00668 -0.00015 0.00935 -0.86917 D23 -0.93318 0.00094 0.00268 0.00630 0.00924 -0.92394 D24 -3.04377 -0.00147 -0.00450 -0.00180 -0.00790 -3.05168 D25 1.22511 0.00342 0.01112 0.01033 0.02395 1.24906 D26 1.27162 -0.00032 -0.00002 -0.00476 -0.00414 1.26748 D27 -0.83897 -0.00273 -0.00719 -0.01286 -0.02128 -0.86026 D28 -2.85328 0.00216 0.00842 -0.00074 0.01057 -2.84271 D29 2.93260 0.00415 0.01046 0.03641 0.04717 2.97976 D30 -0.24078 0.00297 0.00659 0.02776 0.03471 -0.20608 D31 -1.14062 0.00455 0.01456 0.03191 0.04637 -1.09425 D32 1.96918 0.00336 0.01068 0.02326 0.03391 2.00309 D33 0.80299 0.00480 0.01418 0.03420 0.04903 0.85203 D34 -2.37039 0.00362 0.01030 0.02555 0.03657 -2.33382 D35 2.85578 0.00077 -0.00073 0.00919 0.00899 2.86477 D36 -1.34125 -0.00064 -0.00395 0.00042 -0.00305 -1.34430 D37 0.80045 0.00022 -0.00063 0.00490 0.00436 0.80482 D38 -1.22951 0.00083 0.00243 0.00559 0.00807 -1.22144 D39 0.85665 -0.00058 -0.00078 -0.00318 -0.00397 0.85268 D40 2.99836 0.00028 0.00254 0.00129 0.00344 3.00179 D41 0.78930 -0.00076 -0.00201 0.00664 0.00365 0.79295 D42 2.87545 -0.00217 -0.00523 -0.00214 -0.00839 2.86707 D43 -1.26602 -0.00131 -0.00190 0.00234 -0.00098 -1.26700 D44 -0.75499 -0.00272 -0.00052 -0.01612 -0.01700 -0.77199 D45 -2.86951 -0.00322 -0.00841 -0.03034 -0.03918 -2.90870 D46 1.26328 0.00379 -0.00088 0.01998 0.02025 1.28353 D47 -2.92462 -0.00288 -0.00053 -0.01570 -0.01668 -2.94130 D48 1.24404 -0.00338 -0.00843 -0.02992 -0.03886 1.20518 D49 -0.90635 0.00363 -0.00090 0.02040 0.02058 -0.88578 D50 1.27278 -0.00289 -0.00218 -0.01234 -0.01474 1.25804 D51 -0.84174 -0.00339 -0.01008 -0.02656 -0.03692 -0.87867 D52 -2.99214 0.00363 -0.00255 0.02376 0.02251 -2.96963 D53 0.27234 -0.00245 -0.00852 -0.01654 -0.02562 0.24672 D54 2.49358 -0.00163 -0.00552 -0.01595 -0.02175 2.47184 D55 -1.70724 -0.00264 -0.00797 -0.02285 -0.03093 -1.73817 D56 -1.73798 -0.00388 -0.01294 -0.02578 -0.03914 -1.77712 D57 0.48326 -0.00306 -0.00994 -0.02519 -0.03526 0.44800 D58 2.56562 -0.00408 -0.01239 -0.03209 -0.04444 2.52118 D59 2.46332 -0.00290 -0.00969 -0.02029 -0.03036 2.43297 D60 -1.59862 -0.00208 -0.00669 -0.01970 -0.02648 -1.62510 D61 0.48374 -0.00309 -0.00914 -0.02660 -0.03566 0.44808 D62 -0.21016 0.00249 0.00465 0.00837 0.01349 -0.19668 D63 1.83206 0.00393 0.00894 0.02422 0.03311 1.86517 D64 -2.43734 -0.00599 -0.01723 -0.03288 -0.05012 -2.48746 D65 -2.37366 0.00011 -0.00230 -0.00077 -0.00343 -2.37708 D66 -0.33143 0.00155 0.00200 0.01508 0.01619 -0.31524 D67 1.68235 -0.00837 -0.02417 -0.04202 -0.06703 1.61531 D68 1.86201 0.00262 0.00654 0.00674 0.01113 1.87314 D69 -2.37895 0.00406 0.01083 0.02259 0.03075 -2.34820 D70 -0.36517 -0.00586 -0.01534 -0.03450 -0.05248 -0.41764 D71 2.75697 -0.00388 -0.01100 -0.02549 -0.03719 2.71978 D72 -0.13095 -0.00548 -0.02134 -0.06305 -0.08293 -0.21388 D73 -1.32055 -0.00275 -0.00302 -0.02370 -0.02728 -1.34783 D74 2.07472 -0.00435 -0.01336 -0.06126 -0.07302 2.00170 D75 0.72613 -0.00716 -0.01207 -0.03639 -0.04940 0.67673 D76 -2.16178 -0.00876 -0.02242 -0.07395 -0.09514 -2.25693 D77 -2.24781 0.02131 0.05382 0.10461 0.16092 -2.08689 D78 1.92813 -0.02506 -0.06811 -0.18036 -0.26092 1.66720 D79 -0.13294 0.02155 0.05240 0.11732 0.17188 0.03895 D80 -2.24019 -0.02481 -0.06952 -0.16766 -0.24996 -2.49014 D81 1.91880 0.02094 0.04784 0.11613 0.17011 2.08891 D82 -0.18845 -0.02543 -0.07408 -0.16885 -0.25173 -0.44018 D83 -0.78982 0.01192 0.03440 0.08669 0.12161 -0.66822 D84 2.15607 0.00896 0.02919 0.10614 0.13958 2.29565 D85 0.55882 -0.01950 -0.05602 -0.11617 -0.17828 0.38054 D86 2.67231 0.03635 0.09201 0.18611 0.27448 2.94679 Item Value Threshold Converged? Maximum Force 0.037271 0.000450 NO RMS Force 0.008995 0.000300 NO Maximum Displacement 0.266785 0.001800 NO RMS Displacement 0.048741 0.001200 NO Predicted change in Energy=-7.161570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574245 0.778663 -1.030623 2 6 0 0.899534 0.552764 -0.714413 3 6 0 0.214210 3.046791 -0.906792 4 6 0 -0.930252 2.068219 -1.030911 5 1 0 -1.233556 -0.042916 -1.293527 6 1 0 -1.960850 2.413314 -1.071797 7 1 0 -0.105346 4.080897 -1.074065 8 1 0 1.127534 -0.512196 -0.601019 9 6 0 0.926932 2.830320 0.471633 10 1 0 1.900249 3.335476 0.413387 11 1 0 0.390400 3.250649 1.328321 12 6 0 1.127910 1.295912 0.640942 13 1 0 2.094180 1.069608 1.109194 14 1 0 0.339606 0.904255 1.291956 15 6 0 1.661360 1.209443 -1.904787 16 1 0 2.747778 1.048389 -1.882219 17 6 0 1.380469 2.732779 -1.907993 18 1 0 2.229889 3.325187 -1.579369 19 6 0 1.109319 0.746724 -3.231465 20 6 0 1.290087 3.017234 -3.494788 21 8 0 1.447264 1.789038 -4.169896 22 8 0 0.357695 -0.138340 -3.536818 23 8 0 1.719635 4.035005 -4.028088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524154 0.000000 3 C 2.404454 2.593617 0.000000 4 C 1.337795 2.396851 1.510894 0.000000 5 H 1.085727 2.289167 3.433931 2.148919 0.000000 6 H 2.143933 3.430914 2.271432 1.087609 2.571223 7 H 3.335642 3.686036 1.095204 2.175593 4.280988 8 H 2.178745 1.094980 3.687010 3.328338 2.504903 9 C 2.952897 2.568018 1.566809 2.507502 4.004870 10 H 3.839997 3.164940 2.160773 3.421063 4.914044 11 H 3.550474 3.422070 2.251296 2.950972 4.512083 12 C 2.441108 1.562502 2.509165 2.761808 3.333340 13 H 3.432777 2.240502 3.392306 3.837247 4.252600 14 H 2.499054 2.112482 3.072569 2.891896 3.171229 15 C 2.438784 1.558396 2.542849 2.866637 3.212878 16 H 3.440030 2.241745 3.371058 3.910586 4.169955 17 C 2.899872 2.531482 1.568811 2.559365 3.862018 18 H 3.827411 3.194421 2.143088 3.444890 4.839554 19 C 2.771122 2.533216 3.390521 3.278512 3.141369 20 C 3.815632 3.735858 2.802875 3.449816 4.536392 21 O 3.868125 3.710626 3.708127 3.947626 4.337782 22 O 2.826733 2.955873 4.133120 3.578726 2.752007 23 O 4.985023 4.876373 3.603520 4.457939 5.729626 6 7 8 9 10 6 H 0.000000 7 H 2.494741 0.000000 8 H 4.279995 4.779150 0.000000 9 C 3.300811 2.240251 3.516139 0.000000 10 H 4.238424 2.605874 4.053478 1.098144 0.000000 11 H 3.462668 2.589698 4.292403 1.094741 1.767468 12 C 3.704390 3.495471 2.193564 1.556749 2.192740 13 H 4.796408 4.321157 2.522170 2.206594 2.378216 14 H 3.627215 3.985862 2.492091 2.174306 3.019656 15 C 3.906863 3.472261 2.224595 2.968838 3.154523 16 H 4.969002 4.241407 2.588838 3.468628 3.349460 17 C 3.459147 2.172672 3.507423 2.424424 2.454021 18 H 4.318731 2.505943 4.110701 2.479758 2.019862 19 C 4.107021 4.152890 2.916240 4.252949 4.540061 20 C 4.099293 2.989735 4.566968 3.987395 3.968301 21 O 4.647922 4.152997 4.258495 4.785269 4.858307 22 O 4.238268 4.907292 3.057995 5.020423 5.481878 23 O 4.991544 3.472595 5.724720 4.725160 4.499851 11 12 13 14 15 11 H 0.000000 12 C 2.199411 0.000000 13 H 2.776296 1.097338 0.000000 14 H 2.347225 1.094823 1.771799 0.000000 15 C 4.029249 2.602457 3.048110 3.472656 0.000000 16 H 4.551346 3.008585 3.062057 3.986910 1.098523 17 C 3.423763 2.936911 3.518372 3.829696 1.549020 18 H 3.441502 3.203450 3.512040 4.204591 2.214835 19 C 5.251489 3.911201 4.462682 4.591145 1.509614 20 C 4.911854 4.482580 5.063247 5.317990 2.435991 21 O 5.786506 4.846578 5.367017 5.642834 2.347868 22 O 5.929240 4.483747 5.104894 4.940079 2.485877 23 O 5.574334 5.445421 5.943529 6.325262 3.534912 16 17 18 19 20 16 H 0.000000 17 C 2.169647 0.000000 18 H 2.354515 1.086487 0.000000 19 C 2.143832 2.401982 3.260916 0.000000 20 C 2.932847 1.614621 2.155666 2.292866 0.000000 21 O 2.733745 2.451798 3.111766 1.442664 1.410298 22 O 3.139827 3.455786 4.396900 1.200631 3.290709 23 O 3.818600 2.511101 2.600082 3.438006 1.226694 21 22 23 21 O 0.000000 22 O 2.302767 0.000000 23 O 2.266862 4.417356 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 -1.275104 1.167796 0.921806 2 6 0 -1.289404 1.006894 -0.593763 3 6 0 -0.893618 -1.197161 0.714804 4 6 0 -1.166519 0.009452 1.582220 5 1 0 -1.284923 2.146615 1.391507 6 1 0 -1.303365 -0.091878 2.656417 7 1 0 -0.652851 -2.086606 1.306741 8 1 0 -1.502740 1.955901 -1.096609 9 6 0 -2.098462 -1.407986 -0.264376 10 1 0 -1.755614 -2.089460 -1.054293 11 1 0 -2.982019 -1.860048 0.197603 12 6 0 -2.439550 -0.014406 -0.868577 13 1 0 -2.711991 -0.095206 -1.928482 14 1 0 -3.297314 0.404665 -0.332613 15 6 0 0.121265 0.443462 -0.941835 16 1 0 0.314644 0.360102 -2.019985 17 6 0 0.282950 -0.954305 -0.294094 18 1 0 0.237950 -1.767132 -1.013638 19 6 0 1.213251 1.260205 -0.294200 20 6 0 1.835254 -0.902113 0.147076 21 8 0 2.343556 0.370052 -0.187833 22 8 0 1.214949 2.327796 0.255129 23 8 0 2.591226 -1.866345 0.087577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382087 0.8415125 0.6449759 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4955852699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.02D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 -0.008187 -0.005090 -0.029057 Ang= -3.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710777402 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0096 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 0.000921057 0.000108033 0.002736268 2 6 -0.006284604 0.000737214 -0.004660171 3 6 0.003967672 0.005859706 0.002241873 4 6 -0.001025194 0.001098528 -0.004048180 5 1 -0.001587036 -0.000245595 0.007496689 6 1 0.001191082 0.000445677 -0.007208772 7 1 0.000347368 0.000027240 0.004688121 8 1 0.001688927 0.001452502 -0.003478331 9 6 0.002430083 -0.004901049 -0.004141370 10 1 -0.001393772 0.000502497 0.004828454 11 1 -0.003030369 0.000315960 -0.003146450 12 6 -0.000585361 0.001061923 -0.000093884 13 1 0.000108452 -0.000721011 -0.002985496 14 1 0.004095613 0.000085237 0.004278717 15 6 0.001025522 -0.008057974 0.018603085 16 1 -0.001042325 -0.003116172 -0.000201539 17 6 -0.023085805 -0.002838561 -0.028805031 18 1 0.003953638 0.001702072 -0.004713393 19 6 -0.013352116 0.015906173 -0.018512182 20 6 0.077491298 0.016101892 0.005353603 21 8 -0.028024648 -0.000169637 0.014434810 22 8 0.021357305 0.001120381 0.002833251 23 8 -0.039166788 -0.026475036 0.014499925 ------------------------------------------------------------------- Cartesian Forces: Max 0.077491298 RMS 0.013851575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041989591 RMS 0.005411930 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.91D-02 DEPred=-7.16D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-01 DXNew= 1.4270D+00 2.4669D+00 Trust test= 8.25D-01 RLast= 8.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00409 0.00555 0.00929 0.01094 Eigenvalues --- 0.01397 0.01659 0.02018 0.02558 0.02913 Eigenvalues --- 0.03598 0.03948 0.04276 0.04426 0.04481 Eigenvalues --- 0.04802 0.05046 0.05174 0.05372 0.05804 Eigenvalues --- 0.06004 0.06275 0.07300 0.07445 0.07573 Eigenvalues --- 0.08033 0.08573 0.08799 0.09084 0.09940 Eigenvalues --- 0.11082 0.12348 0.15861 0.15979 0.16295 Eigenvalues --- 0.17987 0.19499 0.21438 0.21934 0.23556 Eigenvalues --- 0.24460 0.24825 0.25323 0.25604 0.26680 Eigenvalues --- 0.27203 0.27801 0.28928 0.29026 0.29982 Eigenvalues --- 0.36959 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37279 Eigenvalues --- 0.48953 0.53370 0.72192 RFO step: Lambda=-3.58975795D-02 EMin= 2.90109855D-03 Quartic linear search produced a step of 0.66352. Iteration 1 RMS(Cart)= 0.05315629 RMS(Int)= 0.01548743 Iteration 2 RMS(Cart)= 0.01152231 RMS(Int)= 0.00813006 Iteration 3 RMS(Cart)= 0.00029032 RMS(Int)= 0.00812443 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00812443 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00812443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88023 0.00011 -0.00540 0.00311 -0.00321 2.87703 R2 2.52807 0.00117 -0.00103 0.00490 0.00179 2.52986 R3 2.05173 -0.00067 -0.00378 -0.00009 -0.00387 2.04785 R4 2.06921 -0.00142 -0.00459 -0.00209 -0.00668 2.06253 R5 2.95270 0.00055 -0.00488 0.00253 -0.00363 2.94908 R6 2.94494 -0.00431 -0.00894 -0.00838 -0.01933 2.92561 R7 2.85518 0.00020 -0.00063 0.00239 0.00102 2.85620 R8 2.06964 -0.00079 -0.00306 -0.00036 -0.00343 2.06621 R9 2.96084 -0.00124 -0.00100 -0.00232 -0.00240 2.95844 R10 2.96462 -0.00075 -0.01098 -0.00433 -0.01178 2.95284 R11 2.05528 -0.00072 -0.00159 -0.00116 -0.00275 2.05253 R12 2.07519 -0.00125 -0.00204 -0.00255 -0.00460 2.07060 R13 2.06876 -0.00086 -0.00449 0.00003 -0.00446 2.06430 R14 2.94183 -0.00045 -0.00590 -0.00121 -0.00740 2.93443 R15 2.07367 -0.00103 -0.00367 -0.00091 -0.00458 2.06908 R16 2.06892 -0.00044 -0.00275 0.00079 -0.00197 2.06695 R17 2.07591 -0.00058 -0.00278 0.00046 -0.00232 2.07359 R18 2.92722 -0.00053 0.00876 -0.00698 0.00222 2.92944 R19 2.85276 0.00096 -0.01217 0.02037 0.00184 2.85459 R20 2.05316 0.00259 -0.00404 0.01396 0.00992 2.06309 R21 3.05119 -0.02327 -0.04908 -0.09916 -0.13913 2.91206 R22 2.72624 -0.01622 -0.13086 -0.04369 -0.18105 2.54519 R23 2.26886 -0.01491 0.03957 -0.06977 -0.03020 2.23866 R24 2.66508 -0.01100 -0.04856 -0.03933 -0.08236 2.58271 R25 2.31812 -0.04199 0.03682 -0.18020 -0.14338 2.17474 A1 1.98257 0.00049 0.00152 0.00601 0.00566 1.98822 A2 2.12382 -0.00015 -0.00185 -0.00114 -0.00202 2.12181 A3 2.17459 -0.00040 -0.00015 -0.00468 -0.00403 2.17057 A4 1.94655 0.00035 0.00248 0.01612 0.01806 1.96461 A5 1.82430 -0.00005 0.00140 -0.00263 0.00000 1.82430 A6 1.82530 0.00094 0.01019 0.01123 0.02065 1.84595 A7 1.92017 0.00096 0.00453 0.00453 0.00880 1.92897 A8 1.96832 -0.00030 0.00027 -0.01665 -0.01582 1.95251 A9 1.97220 -0.00188 -0.01831 -0.01049 -0.02989 1.94231 A10 1.95842 0.00000 -0.00041 0.00095 0.00033 1.95875 A11 1.90430 0.00022 0.00016 0.00389 0.00334 1.90763 A12 1.96172 -0.00025 0.00304 -0.01849 -0.01325 1.94847 A13 1.97964 -0.00029 -0.00027 -0.01404 -0.01422 1.96542 A14 1.88434 0.00079 -0.00243 0.02231 0.01846 1.90279 A15 1.76771 -0.00052 0.00005 0.00499 0.00527 1.77298 A16 2.00725 -0.00026 0.00432 0.00129 0.00391 2.01116 A17 2.16280 0.00054 0.00096 0.00079 0.00249 2.16529 A18 2.11221 -0.00031 -0.00558 -0.00234 -0.00709 2.10512 A19 1.86812 0.00028 0.00438 0.00427 0.00798 1.87610 A20 1.99596 -0.00197 -0.00946 -0.01930 -0.02832 1.96764 A21 1.86564 0.00200 0.01017 0.01429 0.02443 1.89006 A22 1.87473 -0.00017 -0.00424 -0.00335 -0.00762 1.86711 A23 1.92277 -0.00072 -0.00361 0.00016 -0.00307 1.91970 A24 1.93543 0.00055 0.00276 0.00417 0.00655 1.94197 A25 1.93433 -0.00116 -0.00365 -0.00503 -0.01068 1.92365 A26 1.98314 -0.00012 -0.00143 -0.00639 -0.00663 1.97651 A27 1.81359 0.00120 0.00546 0.01645 0.02197 1.83556 A28 1.94267 0.00123 0.00940 -0.00038 0.00959 1.95225 A29 1.90108 0.00002 -0.00185 0.00492 0.00361 1.90470 A30 1.88232 -0.00119 -0.00864 -0.00809 -0.01697 1.86535 A31 1.98886 0.00000 0.00019 0.00435 0.00260 1.99146 A32 1.90427 0.00285 0.01900 0.00537 0.02858 1.93285 A33 1.94267 0.00271 0.00348 0.02854 0.03043 1.97310 A34 1.90028 -0.00041 -0.00194 -0.00456 -0.00630 1.89398 A35 1.91216 0.00023 0.00512 -0.01751 -0.00838 1.90378 A36 1.80627 -0.00597 -0.02829 -0.01885 -0.05359 1.75268 A37 1.90744 -0.00146 -0.01746 0.00610 -0.01753 1.88991 A38 1.85358 0.00086 0.01254 0.00255 0.01552 1.86909 A39 2.15354 0.00123 0.03865 -0.02086 0.01866 2.17220 A40 1.97558 0.00006 0.01404 -0.00322 0.01547 1.99104 A41 1.75731 0.00253 0.00885 0.02587 0.03854 1.79585 A42 1.81827 -0.00327 -0.05686 -0.01094 -0.07013 1.74815 A43 1.83853 0.00173 0.02570 0.02643 0.03873 1.87726 A44 2.31636 -0.00285 -0.05019 0.00371 -0.04423 2.27213 A45 2.11041 0.00126 0.02875 -0.01005 0.02159 2.13201 A46 1.88681 0.00359 -0.00953 0.02427 -0.01890 1.86791 A47 2.15774 0.00898 0.15272 0.02573 0.12189 2.27963 A48 2.06623 0.00017 0.09876 0.01587 0.04940 2.11564 A49 1.86681 0.00381 0.06454 0.01445 0.09007 1.95688 D1 3.01894 0.00383 0.03271 0.04903 0.08253 3.10147 D2 0.94481 0.00253 0.02525 0.03693 0.06248 1.00729 D3 -1.13171 0.00425 0.04068 0.04492 0.08704 -1.04468 D4 -0.19081 0.00304 0.02448 0.05168 0.07666 -0.11415 D5 -2.26493 0.00174 0.01702 0.03957 0.05660 -2.20834 D6 1.94172 0.00346 0.03245 0.04757 0.08116 2.02288 D7 0.13740 -0.00366 -0.03563 -0.05579 -0.09091 0.04649 D8 -2.95849 -0.00294 -0.02696 -0.04935 -0.07578 -3.03428 D9 -2.93374 -0.00285 -0.02707 -0.05870 -0.08495 -3.01868 D10 0.25356 -0.00213 -0.01840 -0.05226 -0.06982 0.18373 D11 -1.13411 0.00090 0.00864 0.01484 0.02396 -1.11015 D12 2.94629 0.00029 0.00008 0.02454 0.02494 2.97123 D13 0.90536 0.00104 0.00780 0.02731 0.03520 0.94056 D14 3.05715 0.00002 0.00267 -0.00497 -0.00203 3.05512 D15 0.85437 -0.00059 -0.00590 0.00472 -0.00105 0.85332 D16 -1.18656 0.00016 0.00182 0.00749 0.00921 -1.17735 D17 0.84004 0.00111 0.01304 0.02175 0.03447 0.87451 D18 -1.36274 0.00050 0.00448 0.03144 0.03546 -1.32728 D19 2.87951 0.00125 0.01219 0.03421 0.04571 2.92523 D20 -3.04217 -0.00040 -0.00356 -0.01971 -0.02226 -3.06442 D21 1.11329 -0.00197 -0.01493 -0.02078 -0.03752 1.07577 D22 -0.86917 0.00209 0.00620 -0.01681 -0.00634 -0.87550 D23 -0.92394 0.00047 0.00613 -0.00206 0.00427 -0.91967 D24 -3.05168 -0.00110 -0.00525 -0.00312 -0.01099 -3.06267 D25 1.24906 0.00296 0.01589 0.00085 0.02019 1.26925 D26 1.26748 -0.00001 -0.00275 -0.01817 -0.01979 1.24769 D27 -0.86026 -0.00158 -0.01412 -0.01923 -0.03505 -0.89531 D28 -2.84271 0.00248 0.00701 -0.01526 -0.00387 -2.84658 D29 2.97976 0.00354 0.03130 0.05918 0.09083 3.07060 D30 -0.20608 0.00287 0.02303 0.05302 0.07654 -0.12954 D31 -1.09425 0.00333 0.03077 0.04451 0.07508 -1.01918 D32 2.00309 0.00266 0.02250 0.03836 0.06079 2.06387 D33 0.85203 0.00269 0.03253 0.04290 0.07625 0.92828 D34 -2.33382 0.00202 0.02427 0.03675 0.06196 -2.27186 D35 2.86477 0.00059 0.00597 0.01721 0.02394 2.88871 D36 -1.34430 -0.00062 -0.00202 0.00439 0.00316 -1.34114 D37 0.80482 0.00027 0.00289 0.00759 0.01049 0.81531 D38 -1.22144 0.00055 0.00535 0.01112 0.01652 -1.20492 D39 0.85268 -0.00066 -0.00264 -0.00170 -0.00426 0.84842 D40 3.00179 0.00023 0.00228 0.00150 0.00308 3.00487 D41 0.79295 0.00104 0.00242 0.03411 0.03497 0.82792 D42 2.86707 -0.00016 -0.00557 0.02128 0.01419 2.88125 D43 -1.26700 0.00072 -0.00065 0.02448 0.02152 -1.24548 D44 -0.77199 -0.00162 -0.01128 -0.02179 -0.03275 -0.80475 D45 -2.90870 -0.00138 -0.02600 -0.02291 -0.05055 -2.95925 D46 1.28353 0.00150 0.01344 0.00484 0.01976 1.30328 D47 -2.94130 -0.00202 -0.01107 -0.02662 -0.03741 -2.97870 D48 1.20518 -0.00178 -0.02578 -0.02773 -0.05520 1.14998 D49 -0.88578 0.00110 0.01365 0.00002 0.01510 -0.87067 D50 1.25804 -0.00177 -0.00978 -0.02236 -0.03162 1.22641 D51 -0.87867 -0.00152 -0.02450 -0.02348 -0.04942 -0.92809 D52 -2.96963 0.00136 0.01494 0.00427 0.02089 -2.94874 D53 0.24672 -0.00133 -0.01700 -0.02397 -0.04197 0.20474 D54 2.47184 -0.00144 -0.01443 -0.03667 -0.05170 2.42013 D55 -1.73817 -0.00215 -0.02052 -0.04376 -0.06454 -1.80271 D56 -1.77712 -0.00240 -0.02597 -0.03706 -0.06370 -1.84083 D57 0.44800 -0.00251 -0.02340 -0.04976 -0.07343 0.37456 D58 2.52118 -0.00322 -0.02949 -0.05685 -0.08627 2.43490 D59 2.43297 -0.00207 -0.02014 -0.03563 -0.05639 2.37657 D60 -1.62510 -0.00218 -0.01757 -0.04833 -0.06612 -1.69122 D61 0.44808 -0.00289 -0.02366 -0.05542 -0.07896 0.36912 D62 -0.19668 0.00121 0.00895 0.01584 0.02526 -0.17142 D63 1.86517 0.00134 0.02197 0.02113 0.04248 1.90765 D64 -2.48746 -0.00105 -0.03326 0.02109 -0.01202 -2.49949 D65 -2.37708 -0.00040 -0.00227 0.00990 0.00706 -2.37002 D66 -0.31524 -0.00027 0.01074 0.01519 0.02428 -0.29095 D67 1.61531 -0.00265 -0.04448 0.01515 -0.03022 1.58510 D68 1.87314 0.00251 0.00738 0.04138 0.04448 1.91762 D69 -2.34820 0.00265 0.02040 0.04667 0.06170 -2.28650 D70 -0.41764 0.00026 -0.03482 0.04663 0.00720 -0.41045 D71 2.71978 -0.00527 -0.02468 -0.07989 -0.10414 2.61563 D72 -0.21388 -0.00638 -0.05503 -0.19473 -0.24757 -0.46145 D73 -1.34783 -0.00310 -0.01810 -0.06639 -0.08431 -1.43214 D74 2.00170 -0.00421 -0.04845 -0.18123 -0.22774 1.77396 D75 0.67673 -0.00652 -0.03278 -0.08899 -0.12077 0.55596 D76 -2.25693 -0.00764 -0.06313 -0.20383 -0.26420 -2.52113 D77 -2.08689 0.00635 0.10677 -0.00409 0.09789 -1.98900 D78 1.66720 -0.01340 -0.17313 -0.11312 -0.29775 1.36945 D79 0.03895 0.00741 0.11405 0.01410 0.12213 0.16107 D80 -2.49014 -0.01234 -0.16585 -0.09493 -0.27351 -2.76366 D81 2.08891 0.00732 0.11287 0.01674 0.12800 2.21691 D82 -0.44018 -0.01244 -0.16703 -0.09229 -0.26764 -0.70782 D83 -0.66822 0.00867 0.08069 0.08955 0.16957 -0.49864 D84 2.29565 0.00901 0.09261 0.18901 0.28910 2.58475 D85 0.38054 -0.00880 -0.11829 -0.05890 -0.17773 0.20281 D86 2.94679 0.01325 0.18213 0.04728 0.20544 -3.13095 Item Value Threshold Converged? Maximum Force 0.041990 0.000450 NO RMS Force 0.005412 0.000300 NO Maximum Displacement 0.373206 0.001800 NO RMS Displacement 0.060960 0.001200 NO Predicted change in Energy=-3.409754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603483 0.798655 -1.005519 2 6 0 0.868330 0.540503 -0.713974 3 6 0 0.236380 3.054768 -0.926246 4 6 0 -0.922425 2.096701 -1.080236 5 1 0 -1.293603 -0.013153 -1.203154 6 1 0 -1.937517 2.468677 -1.184890 7 1 0 -0.066491 4.096057 -1.065851 8 1 0 1.096099 -0.522601 -0.618150 9 6 0 0.930133 2.809815 0.455641 10 1 0 1.900424 3.318294 0.431776 11 1 0 0.368353 3.233675 1.291131 12 6 0 1.136182 1.281010 0.633366 13 1 0 2.114590 1.049248 1.066766 14 1 0 0.382637 0.895909 1.326351 15 6 0 1.649124 1.194785 -1.879778 16 1 0 2.732343 1.022894 -1.845831 17 6 0 1.394268 2.723309 -1.921771 18 1 0 2.254610 3.326622 -1.625599 19 6 0 1.127873 0.793408 -3.239580 20 6 0 1.358148 3.024542 -3.432608 21 8 0 1.352687 1.821176 -4.080515 22 8 0 0.555187 -0.186134 -3.580056 23 8 0 1.525953 4.009059 -4.004409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522457 0.000000 3 C 2.408672 2.601144 0.000000 4 C 1.338743 2.400564 1.511434 0.000000 5 H 1.083678 2.284685 3.439428 2.145779 0.000000 6 H 2.144946 3.436916 2.266324 1.086153 2.564067 7 H 3.341387 3.693193 1.093391 2.174915 4.290719 8 H 2.187316 1.091444 3.692101 3.338968 2.512458 9 C 2.920913 2.553742 1.565537 2.509865 3.957999 10 H 3.831964 3.177119 2.163957 3.427381 4.896258 11 H 3.485454 3.394643 2.228495 2.929540 4.418762 12 C 2.438246 1.560583 2.527499 2.799937 3.309308 13 H 3.427110 2.232269 3.394390 3.863967 4.230487 14 H 2.533675 2.127237 3.123501 2.989440 3.167739 15 C 2.448569 1.548168 2.522817 2.839998 3.252165 16 H 3.447339 2.233460 3.347235 3.885425 4.206503 17 C 2.921442 2.549515 1.562574 2.543204 3.902472 18 H 3.865723 3.242729 2.153196 3.450171 4.891051 19 C 2.826420 2.551471 3.355595 3.250394 3.265137 20 C 3.833189 3.715016 2.746112 3.405225 4.607586 21 O 3.785202 3.634326 3.566133 3.775411 4.318197 22 O 2.990078 2.973295 4.200927 3.693748 3.016225 23 O 4.882062 4.826003 3.471132 4.266433 5.654654 6 7 8 9 10 6 H 0.000000 7 H 2.482594 0.000000 8 H 4.297879 4.783728 0.000000 9 C 3.321314 2.227692 3.505078 0.000000 10 H 4.250322 2.591631 4.062235 1.095712 0.000000 11 H 3.468852 2.547186 4.276047 1.092382 1.758662 12 C 3.763540 3.501179 2.195657 1.552833 2.185230 13 H 4.848124 4.311405 2.519321 2.208169 2.365935 14 H 3.763382 4.020609 2.510434 2.172769 2.995311 15 C 3.869065 3.467448 2.201581 2.929070 3.148924 16 H 4.933023 4.229205 2.563796 3.426050 3.338928 17 C 3.421786 2.179645 3.510593 2.423838 2.479795 18 H 4.301653 2.508557 4.144107 2.520494 2.087656 19 C 4.052764 4.130266 2.933391 4.214221 4.522249 20 C 4.027733 2.962986 4.535644 3.917625 3.913287 21 O 4.430502 4.034520 4.188926 4.661832 4.785619 22 O 4.358718 5.004485 3.029634 5.040153 5.494130 23 O 4.724202 3.343436 5.673400 4.656740 4.505232 11 12 13 14 15 11 H 0.000000 12 C 2.198891 0.000000 13 H 2.805603 1.094912 0.000000 14 H 2.338075 1.093783 1.757998 0.000000 15 C 3.981472 2.566405 2.986631 3.460142 0.000000 16 H 4.507387 2.959859 2.977505 3.949681 1.097297 17 C 3.411117 2.945430 3.500386 3.861747 1.550194 18 H 3.474755 3.246280 3.529145 4.257541 2.230684 19 C 5.201838 3.903528 4.425345 4.627484 1.510585 20 C 4.830854 4.429596 4.971756 5.303810 2.417428 21 O 5.640803 4.749666 5.260311 5.570576 2.307268 22 O 5.954701 4.499221 5.054786 5.027268 2.448383 23 O 5.475765 5.394731 5.901168 6.278206 3.528365 16 17 18 19 20 16 H 0.000000 17 C 2.165092 0.000000 18 H 2.363027 1.091739 0.000000 19 C 2.137644 2.352043 3.208059 0.000000 20 C 2.900495 1.540998 2.039652 2.251276 0.000000 21 O 2.744908 2.340032 3.017689 1.346856 1.366713 22 O 3.034681 3.452365 4.364332 1.184650 3.312843 23 O 3.877114 2.451096 2.579806 3.329240 1.150820 21 22 23 21 O 0.000000 22 O 2.217151 0.000000 23 O 2.196052 4.326905 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 -1.270661 1.103993 1.034232 2 6 0 -1.289046 1.070030 -0.487735 3 6 0 -0.866572 -1.237061 0.636896 4 6 0 -1.084864 -0.094238 1.601642 5 1 0 -1.331119 2.037271 1.581676 6 1 0 -1.139010 -0.275871 2.671131 7 1 0 -0.649874 -2.177125 1.151509 8 1 0 -1.481595 2.050792 -0.926235 9 6 0 -2.098513 -1.346414 -0.322933 10 1 0 -1.807960 -1.991585 -1.159544 11 1 0 -2.964573 -1.811919 0.153033 12 6 0 -2.438848 0.076538 -0.843191 13 1 0 -2.691586 0.071395 -1.908522 14 1 0 -3.316941 0.452530 -0.310328 15 6 0 0.089906 0.508988 -0.912641 16 1 0 0.253951 0.497336 -1.997545 17 6 0 0.288691 -0.929149 -0.369184 18 1 0 0.259651 -1.703787 -1.137940 19 6 0 1.246777 1.215374 -0.245906 20 6 0 1.787270 -0.957421 -0.011220 21 8 0 2.248911 0.324348 -0.120119 22 8 0 1.325654 2.317442 0.181436 23 8 0 2.510963 -1.843400 0.114058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532215 0.8614679 0.6593098 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.4012484005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.020219 -0.005288 0.007431 Ang= -2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.732282505 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0084 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 0.003477913 0.000624677 -0.003016435 2 6 -0.005208750 0.003490913 -0.000725202 3 6 0.002632845 0.006097604 -0.000675863 4 6 0.000083249 0.000490411 0.000172637 5 1 -0.001988062 -0.000954498 0.004624905 6 1 0.000168132 -0.000271488 -0.004681972 7 1 0.000047659 0.000789262 0.003286546 8 1 0.000218382 -0.000704355 -0.002371181 9 6 0.001778322 -0.002015714 -0.002422924 10 1 -0.000422766 0.001343942 0.002923500 11 1 -0.003413445 -0.000083318 -0.000937953 12 6 -0.003068095 -0.000544469 0.000882997 13 1 0.002096878 0.000191447 -0.002849284 14 1 0.002273718 -0.000580966 0.003173621 15 6 0.001515811 0.005941186 0.009970422 16 1 -0.000272108 -0.004856020 0.001041663 17 6 0.002251592 0.004405285 -0.003301343 18 1 0.002702124 -0.001796730 0.006050909 19 6 0.007125635 -0.000600691 0.019878662 20 6 -0.003757766 -0.069634156 0.059607544 21 8 -0.006874984 0.001424417 -0.038737878 22 8 -0.007166388 -0.028587199 -0.008501289 23 8 0.005800105 0.085830460 -0.043392082 ------------------------------------------------------------------- Cartesian Forces: Max 0.085830460 RMS 0.017498548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095828008 RMS 0.008842051 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= -2.15D-02 DEPred=-3.41D-02 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-01 DXNew= 2.4000D+00 2.9627D+00 Trust test= 6.31D-01 RLast= 9.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00369 0.00485 0.00798 0.00931 Eigenvalues --- 0.01352 0.01630 0.01778 0.02007 0.02667 Eigenvalues --- 0.03344 0.03782 0.04240 0.04347 0.04389 Eigenvalues --- 0.04762 0.04987 0.05122 0.05193 0.05658 Eigenvalues --- 0.06035 0.06441 0.07379 0.07506 0.07666 Eigenvalues --- 0.08040 0.08517 0.08840 0.09083 0.10632 Eigenvalues --- 0.12361 0.13798 0.15864 0.15968 0.16529 Eigenvalues --- 0.18162 0.21364 0.21771 0.23632 0.24190 Eigenvalues --- 0.24563 0.24920 0.25389 0.25693 0.26694 Eigenvalues --- 0.27214 0.27736 0.28910 0.29041 0.29976 Eigenvalues --- 0.36991 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37265 Eigenvalues --- 0.48950 0.71599 0.83716 RFO step: Lambda=-2.62627193D-02 EMin= 2.65820951D-03 Quartic linear search produced a step of -0.16135. Iteration 1 RMS(Cart)= 0.05161362 RMS(Int)= 0.00323687 Iteration 2 RMS(Cart)= 0.00289557 RMS(Int)= 0.00120069 Iteration 3 RMS(Cart)= 0.00002204 RMS(Int)= 0.00120056 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00120056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 -0.00119 0.00052 0.00088 0.00175 2.87878 R2 2.52986 0.00111 -0.00029 0.00401 0.00436 2.53422 R3 2.04785 0.00113 0.00062 0.00123 0.00185 2.04971 R4 2.06253 0.00052 0.00108 -0.00118 -0.00010 2.06243 R5 2.94908 0.00099 0.00058 -0.00024 0.00060 2.94967 R6 2.92561 -0.00122 0.00312 -0.00597 -0.00282 2.92280 R7 2.85620 0.00052 -0.00016 0.00377 0.00378 2.85997 R8 2.06621 0.00032 0.00055 -0.00110 -0.00055 2.06566 R9 2.95844 -0.00103 0.00039 -0.00398 -0.00359 2.95485 R10 2.95284 -0.00047 0.00190 -0.00319 -0.00201 2.95083 R11 2.05253 0.00020 0.00044 -0.00118 -0.00074 2.05179 R12 2.07060 0.00020 0.00074 -0.00237 -0.00163 2.06896 R13 2.06430 0.00100 0.00072 0.00037 0.00109 2.06539 R14 2.93443 0.00029 0.00119 -0.00164 -0.00010 2.93433 R15 2.06908 0.00070 0.00074 -0.00071 0.00003 2.06912 R16 2.06695 0.00065 0.00032 -0.00009 0.00023 2.06718 R17 2.07359 0.00052 0.00037 -0.00074 -0.00037 2.07322 R18 2.92944 0.00341 -0.00036 0.00185 -0.00039 2.92905 R19 2.85459 0.01099 -0.00030 0.04118 0.03961 2.89420 R20 2.06309 0.00278 -0.00160 0.00781 0.00621 2.06930 R21 2.91206 0.00177 0.02245 -0.04371 -0.02108 2.89099 R22 2.54519 0.02816 0.02921 0.12885 0.15894 2.70413 R23 2.23866 0.02956 0.00487 0.02238 0.02726 2.26592 R24 2.58271 0.02621 0.01329 0.05252 0.06708 2.64980 R25 2.17474 0.09583 0.02313 0.08103 0.10417 2.27890 A1 1.98822 0.00023 -0.00091 0.00241 0.00145 1.98968 A2 2.12181 0.00003 0.00033 0.00024 0.00057 2.12238 A3 2.17057 -0.00018 0.00065 -0.00228 -0.00162 2.16895 A4 1.96461 0.00060 -0.00291 0.00900 0.00624 1.97086 A5 1.82430 -0.00006 0.00000 0.00114 0.00102 1.82533 A6 1.84595 -0.00074 -0.00333 0.00408 0.00052 1.84647 A7 1.92897 -0.00001 -0.00142 0.00230 0.00101 1.92998 A8 1.95251 -0.00141 0.00255 -0.01746 -0.01462 1.93789 A9 1.94231 0.00173 0.00482 0.00249 0.00713 1.94944 A10 1.95875 0.00074 -0.00005 0.00139 0.00159 1.96034 A11 1.90763 0.00021 -0.00054 0.00527 0.00489 1.91252 A12 1.94847 -0.00250 0.00214 -0.02389 -0.02242 1.92605 A13 1.96542 -0.00118 0.00229 -0.01453 -0.01230 1.95312 A14 1.90279 0.00116 -0.00298 0.01947 0.01707 1.91987 A15 1.77298 0.00153 -0.00085 0.01243 0.01135 1.78432 A16 2.01116 0.00006 -0.00063 -0.00137 -0.00222 2.00894 A17 2.16529 -0.00037 -0.00040 -0.00082 -0.00110 2.16419 A18 2.10512 0.00029 0.00114 0.00180 0.00305 2.10818 A19 1.87610 0.00006 -0.00129 0.00432 0.00313 1.87923 A20 1.96764 -0.00094 0.00457 -0.01586 -0.01135 1.95629 A21 1.89006 0.00050 -0.00394 0.01110 0.00709 1.89716 A22 1.86711 -0.00003 0.00123 -0.00253 -0.00131 1.86580 A23 1.91970 -0.00010 0.00049 0.00008 0.00039 1.92010 A24 1.94197 0.00048 -0.00106 0.00288 0.00204 1.94401 A25 1.92365 0.00001 0.00172 -0.00439 -0.00265 1.92100 A26 1.97651 -0.00058 0.00107 -0.00853 -0.00757 1.96894 A27 1.83556 0.00057 -0.00355 0.01397 0.01048 1.84604 A28 1.95225 0.00009 -0.00155 -0.00066 -0.00233 1.94993 A29 1.90470 0.00017 -0.00058 0.00536 0.00481 1.90951 A30 1.86535 -0.00021 0.00274 -0.00423 -0.00147 1.86389 A31 1.99146 0.00161 -0.00042 0.00158 0.00135 1.99281 A32 1.93285 -0.00143 -0.00461 -0.00495 -0.00959 1.92325 A33 1.97310 -0.00457 -0.00491 -0.00799 -0.01079 1.96230 A34 1.89398 -0.00038 0.00102 -0.00060 0.00016 1.89414 A35 1.90378 -0.00029 0.00135 -0.02050 -0.02067 1.88311 A36 1.75268 0.00559 0.00865 0.03647 0.04424 1.79692 A37 1.88991 0.00092 0.00283 0.00715 0.01106 1.90097 A38 1.86909 -0.00058 -0.00250 -0.00499 -0.00691 1.86218 A39 2.17220 -0.00609 -0.00301 -0.04694 -0.04972 2.12248 A40 1.99104 -0.00120 -0.00250 -0.01176 -0.01615 1.97490 A41 1.79585 0.00314 -0.00622 0.01600 0.00859 1.80444 A42 1.74815 0.00378 0.01131 0.04041 0.05269 1.80083 A43 1.87726 0.00021 -0.00625 0.01429 0.00648 1.88374 A44 2.27213 -0.00236 0.00714 0.00375 0.01242 2.28455 A45 2.13201 0.00206 -0.00348 -0.01594 -0.01819 2.11381 A46 1.86791 0.00588 0.00305 0.05505 0.05814 1.92605 A47 2.27963 -0.00709 -0.01967 -0.01885 -0.03701 2.24262 A48 2.11564 0.00183 -0.00797 0.00253 -0.00323 2.11240 A49 1.95688 -0.01174 -0.01453 -0.03428 -0.05110 1.90578 D1 3.10147 0.00092 -0.01332 0.04732 0.03406 3.13553 D2 1.00729 0.00064 -0.01008 0.03896 0.02879 1.03608 D3 -1.04468 -0.00096 -0.01404 0.03384 0.02004 -1.02464 D4 -0.11415 0.00188 -0.01237 0.05246 0.04008 -0.07407 D5 -2.20834 0.00160 -0.00913 0.04411 0.03482 -2.17352 D6 2.02288 0.00000 -0.01310 0.03898 0.02607 2.04895 D7 0.04649 -0.00176 0.01467 -0.06063 -0.04598 0.00051 D8 -3.03428 -0.00133 0.01223 -0.05332 -0.04123 -3.07551 D9 -3.01868 -0.00276 0.01371 -0.06607 -0.05230 -3.07099 D10 0.18373 -0.00234 0.01127 -0.05876 -0.04755 0.13618 D11 -1.11015 0.00055 -0.00387 0.01965 0.01582 -1.09433 D12 2.97123 0.00087 -0.00402 0.03061 0.02674 2.99798 D13 0.94056 0.00107 -0.00568 0.03153 0.02603 0.96659 D14 3.05512 -0.00013 0.00033 0.00701 0.00721 3.06233 D15 0.85332 0.00019 0.00017 0.01797 0.01813 0.87146 D16 -1.17735 0.00039 -0.00149 0.01889 0.01742 -1.15993 D17 0.87451 0.00045 -0.00556 0.02614 0.02025 0.89477 D18 -1.32728 0.00077 -0.00572 0.03711 0.03117 -1.29611 D19 2.92523 0.00097 -0.00738 0.03803 0.03046 2.95569 D20 -3.06442 0.00085 0.00359 -0.00499 -0.00187 -3.06630 D21 1.07577 0.00127 0.00605 -0.00152 0.00433 1.08010 D22 -0.87550 -0.00209 0.00102 -0.03877 -0.03796 -0.91346 D23 -0.91967 0.00027 -0.00069 -0.00162 -0.00251 -0.92218 D24 -3.06267 0.00069 0.00177 0.00185 0.00369 -3.05897 D25 1.26925 -0.00267 -0.00326 -0.03540 -0.03860 1.23065 D26 1.24769 0.00051 0.00319 -0.00972 -0.00675 1.24094 D27 -0.89531 0.00093 0.00566 -0.00625 -0.00055 -0.89585 D28 -2.84658 -0.00243 0.00062 -0.04349 -0.04284 -2.88941 D29 3.07060 0.00227 -0.01466 0.05844 0.04371 3.11430 D30 -0.12954 0.00183 -0.01235 0.05131 0.03897 -0.09057 D31 -1.01918 0.00143 -0.01211 0.04454 0.03254 -0.98664 D32 2.06387 0.00099 -0.00981 0.03740 0.02780 2.09167 D33 0.92828 0.00205 -0.01230 0.04969 0.03687 0.96515 D34 -2.27186 0.00162 -0.01000 0.04256 0.03214 -2.23972 D35 2.88871 0.00005 -0.00386 0.02296 0.01878 2.90749 D36 -1.34114 -0.00049 -0.00051 0.01348 0.01266 -1.32848 D37 0.81531 -0.00014 -0.00169 0.01447 0.01268 0.82799 D38 -1.20492 0.00033 -0.00267 0.01823 0.01563 -1.18929 D39 0.84842 -0.00022 0.00069 0.00875 0.00951 0.85792 D40 3.00487 0.00013 -0.00050 0.00974 0.00953 3.01440 D41 0.82792 0.00204 -0.00564 0.04168 0.03654 0.86446 D42 2.88125 0.00150 -0.00229 0.03220 0.03042 2.91167 D43 -1.24548 0.00184 -0.00347 0.03319 0.03044 -1.21504 D44 -0.80475 -0.00086 0.00528 -0.01581 -0.01069 -0.81544 D45 -2.95925 0.00040 0.00816 -0.00283 0.00647 -2.95278 D46 1.30328 -0.00022 -0.00319 -0.02275 -0.02629 1.27700 D47 -2.97870 -0.00092 0.00604 -0.01507 -0.00928 -2.98798 D48 1.14998 0.00034 0.00891 -0.00209 0.00788 1.15786 D49 -0.87067 -0.00028 -0.00244 -0.02201 -0.02488 -0.89555 D50 1.22641 -0.00084 0.00510 -0.01311 -0.00856 1.21785 D51 -0.92809 0.00042 0.00797 -0.00014 0.00860 -0.91949 D52 -2.94874 -0.00020 -0.00337 -0.02006 -0.02416 -2.97290 D53 0.20474 -0.00078 0.00677 -0.03382 -0.02691 0.17784 D54 2.42013 -0.00148 0.00834 -0.04899 -0.04064 2.37949 D55 -1.80271 -0.00157 0.01041 -0.05121 -0.04079 -1.84351 D56 -1.84083 -0.00110 0.01028 -0.04548 -0.03505 -1.87587 D57 0.37456 -0.00179 0.01185 -0.06066 -0.04878 0.32579 D58 2.43490 -0.00188 0.01392 -0.06287 -0.04893 2.38597 D59 2.37657 -0.00129 0.00910 -0.04419 -0.03494 2.34163 D60 -1.69122 -0.00199 0.01067 -0.05937 -0.04867 -1.73990 D61 0.36912 -0.00208 0.01274 -0.06158 -0.04883 0.32029 D62 -0.17142 -0.00013 -0.00408 0.00065 -0.00320 -0.17462 D63 1.90765 -0.00098 -0.00685 -0.00806 -0.01442 1.89323 D64 -2.49949 0.00465 0.00194 0.04297 0.04505 -2.45444 D65 -2.37002 -0.00092 -0.00114 0.00247 0.00152 -2.36850 D66 -0.29095 -0.00176 -0.00392 -0.00623 -0.00969 -0.30064 D67 1.58510 0.00386 0.00488 0.04480 0.04977 1.63487 D68 1.91762 -0.00299 -0.00718 0.00905 0.00425 1.92187 D69 -2.28650 -0.00383 -0.00996 0.00034 -0.00697 -2.29346 D70 -0.41045 0.00180 -0.00116 0.05137 0.05250 -0.35795 D71 2.61563 -0.00406 0.01680 -0.11859 -0.10373 2.51190 D72 -0.46145 -0.00247 0.03995 -0.15569 -0.11740 -0.57886 D73 -1.43214 -0.00569 0.01360 -0.13930 -0.12617 -1.55831 D74 1.77396 -0.00410 0.03675 -0.17640 -0.13984 1.63412 D75 0.55596 -0.00364 0.01949 -0.13047 -0.11345 0.44251 D76 -2.52113 -0.00205 0.04263 -0.16757 -0.12712 -2.64825 D77 -1.98900 -0.00152 -0.01579 0.03429 0.02157 -1.96743 D78 1.36945 -0.00545 0.04804 -0.17523 -0.12506 1.24439 D79 0.16107 -0.00158 -0.01970 0.02598 0.01010 0.17117 D80 -2.76366 -0.00551 0.04413 -0.18354 -0.13653 -2.90019 D81 2.21691 -0.00052 -0.02065 0.03277 0.01531 2.23221 D82 -0.70782 -0.00445 0.04318 -0.17675 -0.13133 -0.83915 D83 -0.49864 0.00718 -0.02736 0.17644 0.14609 -0.35255 D84 2.58475 0.00556 -0.04665 0.21068 0.15942 2.74416 D85 0.20281 -0.00305 0.02868 -0.12249 -0.09427 0.10854 D86 -3.13095 -0.00098 -0.03315 0.05910 0.03376 -3.09719 Item Value Threshold Converged? Maximum Force 0.095828 0.000450 NO RMS Force 0.008842 0.000300 NO Maximum Displacement 0.293361 0.001800 NO RMS Displacement 0.051956 0.001200 NO Predicted change in Energy=-1.928740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606371 0.827890 -1.010405 2 6 0 0.860924 0.547757 -0.711629 3 6 0 0.267334 3.072986 -0.925346 4 6 0 -0.901835 2.131539 -1.118211 5 1 0 -1.314723 0.024774 -1.182817 6 1 0 -1.905924 2.516016 -1.269409 7 1 0 -0.018480 4.120717 -1.049591 8 1 0 1.080531 -0.517515 -0.621604 9 6 0 0.927898 2.809709 0.467245 10 1 0 1.895652 3.321594 0.478154 11 1 0 0.338276 3.227287 1.287322 12 6 0 1.133711 1.280294 0.639440 13 1 0 2.119133 1.048434 1.056640 14 1 0 0.392760 0.890846 1.343676 15 6 0 1.656333 1.181995 -1.876652 16 1 0 2.736688 0.995116 -1.837369 17 6 0 1.422492 2.713816 -1.912728 18 1 0 2.297783 3.290553 -1.595995 19 6 0 1.149231 0.724847 -3.247600 20 6 0 1.324121 3.021983 -3.407980 21 8 0 1.252560 1.832714 -4.147384 22 8 0 0.680995 -0.320297 -3.602857 23 8 0 1.370713 4.094161 -3.958036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523384 0.000000 3 C 2.410612 2.602846 0.000000 4 C 1.341052 2.404370 1.513432 0.000000 5 H 1.084659 2.286694 3.443951 2.147815 0.000000 6 H 2.146087 3.441019 2.269724 1.085761 2.561895 7 H 3.345125 3.695080 1.093100 2.177580 4.298226 8 H 2.192469 1.091392 3.693948 3.345726 2.519182 9 C 2.909474 2.551599 1.563640 2.514262 3.938010 10 H 3.833339 3.190676 2.164033 3.433737 4.892275 11 H 3.453840 3.383615 2.219176 2.919782 4.369221 12 C 2.440193 1.560900 2.532373 2.820887 3.300270 13 H 3.427781 2.227227 3.384707 3.876769 4.225448 14 H 2.558109 2.135688 3.150544 3.045683 3.169976 15 C 2.448592 1.546678 2.531827 2.832153 3.263088 16 H 3.447881 2.232916 3.353661 3.879111 4.217100 17 C 2.913278 2.539648 1.561511 2.524441 3.905902 18 H 3.852497 3.220186 2.149378 3.436444 4.887354 19 C 2.845663 2.558443 3.418240 3.274134 3.290061 20 C 3.780107 3.688721 2.698680 3.315240 4.571445 21 O 3.782318 3.689026 3.590331 3.729156 4.318362 22 O 3.113913 3.024086 4.342183 3.832795 3.155718 23 O 4.823475 4.834877 3.384886 4.132913 5.610109 6 7 8 9 10 6 H 0.000000 7 H 2.487133 0.000000 8 H 4.305912 4.785833 0.000000 9 C 3.336581 2.217018 3.504185 0.000000 10 H 4.260858 2.576142 4.075861 1.094848 0.000000 11 H 3.475517 2.527183 4.268312 1.092956 1.757575 12 C 3.796063 3.499768 2.196628 1.552779 2.184828 13 H 4.874975 4.294709 2.519403 2.206472 2.356236 14 H 3.841008 4.040905 2.513729 2.176360 2.986026 15 C 3.852016 3.482114 2.189755 2.945152 3.190652 16 H 4.918289 4.240393 2.551273 3.446116 3.388434 17 C 3.395783 2.191068 3.496490 2.432713 2.511890 18 H 4.286924 2.520477 4.114915 2.522846 2.112999 19 C 4.056537 4.210312 2.905863 4.265643 4.602334 20 C 3.906748 2.927763 4.511239 3.901208 3.939347 21 O 4.327315 4.055468 4.240790 4.728078 4.901625 22 O 4.492416 5.170207 3.014365 5.140392 5.602982 23 O 4.522787 3.223292 5.699434 4.629148 4.533454 11 12 13 14 15 11 H 0.000000 12 C 2.200739 0.000000 13 H 2.823486 1.094930 0.000000 14 H 2.337756 1.093904 1.757153 0.000000 15 C 3.991394 2.571675 2.972578 3.471584 0.000000 16 H 4.527546 2.964026 2.959646 3.952710 1.097102 17 C 3.417528 2.941419 3.475047 3.871400 1.549986 18 H 3.486716 3.223876 3.477856 4.246101 2.221766 19 C 5.242650 3.926556 4.424013 4.656137 1.531547 20 C 4.802073 4.410369 4.945682 5.290314 2.416793 21 O 5.684785 4.820060 5.333658 5.637208 2.396392 22 O 6.051171 4.556745 5.064837 5.100797 2.487560 23 O 5.415827 5.395443 5.914690 6.271026 3.590884 16 17 18 19 20 16 H 0.000000 17 C 2.164883 0.000000 18 H 2.349453 1.095025 0.000000 19 C 2.140517 2.410924 3.260340 0.000000 20 C 2.927517 1.529844 2.074474 2.309360 0.000000 21 O 2.870605 2.408091 3.118874 1.430964 1.402212 22 O 3.012164 3.551366 4.436185 1.199074 3.409168 23 O 3.995898 2.468060 2.661670 3.450515 1.205943 21 22 23 21 O 0.000000 22 O 2.293176 0.000000 23 O 2.272434 4.482109 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 -1.207447 1.048777 1.124496 2 6 0 -1.268831 1.123827 -0.395799 3 6 0 -0.886154 -1.270414 0.550761 4 6 0 -1.010401 -0.188790 1.602011 5 1 0 -1.254168 1.940683 1.739968 6 1 0 -0.999120 -0.437076 2.658943 7 1 0 -0.699651 -2.254761 0.987963 8 1 0 -1.435629 2.137251 -0.764970 9 6 0 -2.159018 -1.267146 -0.357412 10 1 0 -1.940365 -1.879445 -1.238306 11 1 0 -3.019760 -1.721569 0.139755 12 6 0 -2.460009 0.194233 -0.787410 13 1 0 -2.717793 0.259200 -1.849577 14 1 0 -3.323848 0.566775 -0.229181 15 6 0 0.082345 0.564799 -0.899808 16 1 0 0.215970 0.624757 -1.987091 17 6 0 0.245518 -0.913785 -0.464351 18 1 0 0.155849 -1.620057 -1.296347 19 6 0 1.281653 1.251514 -0.239718 20 6 0 1.724015 -1.009672 -0.083200 21 8 0 2.302485 0.267181 -0.048285 22 8 0 1.429735 2.379486 0.139134 23 8 0 2.388842 -1.998644 0.101830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009551 0.8652100 0.6482712 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8137240468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.020035 -0.006668 0.016066 Ang= -3.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.745879567 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0094 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 0.002943222 0.001886566 -0.004669523 2 6 -0.006536655 0.000326498 0.001092582 3 6 0.000437765 0.002495818 -0.001626689 4 6 0.000689856 -0.001353142 0.003307820 5 1 -0.001192231 -0.000444067 0.003091256 6 1 -0.000000122 -0.000254571 -0.003249041 7 1 0.000926682 0.000444749 0.000892136 8 1 -0.000943124 -0.000981187 -0.001363456 9 6 0.000503789 -0.002147381 -0.002295089 10 1 0.000119011 0.001658525 0.002316082 11 1 -0.002790443 -0.000392595 -0.000989411 12 6 -0.001223245 -0.000077666 -0.000412961 13 1 0.001967290 0.000188976 -0.002414462 14 1 0.001834894 -0.000855111 0.002072763 15 6 0.000057480 0.005371979 -0.000270263 16 1 -0.000221241 -0.005013015 0.001813287 17 6 0.006807238 -0.001592096 -0.008826100 18 1 0.001158557 -0.002118629 0.001462470 19 6 -0.003001000 0.007765881 -0.010169341 20 6 -0.004172370 0.005853447 -0.009362481 21 8 -0.004863379 -0.005831320 0.019079078 22 8 0.009626300 0.007128144 0.003003811 23 8 -0.002128273 -0.012059803 0.007517532 ------------------------------------------------------------------- Cartesian Forces: Max 0.019079078 RMS 0.004599251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015770532 RMS 0.002478903 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= -1.36D-02 DEPred=-1.93D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 4.0363D+00 1.7019D+00 Trust test= 7.05D-01 RLast= 5.67D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00321 0.00447 0.00732 0.00929 Eigenvalues --- 0.01325 0.01629 0.01930 0.02008 0.02701 Eigenvalues --- 0.03304 0.03794 0.04294 0.04428 0.04454 Eigenvalues --- 0.04788 0.04978 0.05085 0.05187 0.05652 Eigenvalues --- 0.05913 0.06352 0.07456 0.07548 0.07715 Eigenvalues --- 0.08011 0.08415 0.08918 0.09006 0.10604 Eigenvalues --- 0.12301 0.15375 0.15949 0.15991 0.16630 Eigenvalues --- 0.18321 0.21465 0.22295 0.23778 0.24624 Eigenvalues --- 0.24655 0.25158 0.25435 0.25789 0.26667 Eigenvalues --- 0.27262 0.28221 0.28945 0.29096 0.29999 Eigenvalues --- 0.36951 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37256 0.37268 Eigenvalues --- 0.48923 0.70348 0.86141 RFO step: Lambda=-9.49837476D-03 EMin= 2.75130569D-03 Quartic linear search produced a step of -0.01085. Iteration 1 RMS(Cart)= 0.05827378 RMS(Int)= 0.00321521 Iteration 2 RMS(Cart)= 0.00329051 RMS(Int)= 0.00057234 Iteration 3 RMS(Cart)= 0.00001800 RMS(Int)= 0.00057204 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87878 -0.00182 -0.00002 -0.00779 -0.00782 2.87096 R2 2.53422 -0.00137 -0.00005 -0.00318 -0.00351 2.53072 R3 2.04971 0.00061 -0.00002 0.00119 0.00117 2.05087 R4 2.06243 0.00065 0.00000 0.00078 0.00078 2.06321 R5 2.94967 -0.00058 -0.00001 -0.00483 -0.00487 2.94480 R6 2.92280 -0.00008 0.00003 -0.00293 -0.00308 2.91972 R7 2.85997 0.00002 -0.00004 -0.00091 -0.00118 2.85880 R8 2.06566 0.00008 0.00001 -0.00036 -0.00036 2.06530 R9 2.95485 -0.00078 0.00004 -0.00274 -0.00251 2.95234 R10 2.95083 -0.00103 0.00002 -0.00279 -0.00259 2.94824 R11 2.05179 0.00036 0.00001 0.00056 0.00057 2.05236 R12 2.06896 0.00091 0.00002 0.00172 0.00174 2.07071 R13 2.06539 0.00061 -0.00001 0.00092 0.00090 2.06629 R14 2.93433 0.00101 0.00000 0.00036 0.00061 2.93494 R15 2.06912 0.00081 0.00000 0.00142 0.00142 2.07054 R16 2.06718 0.00039 0.00000 0.00061 0.00061 2.06779 R17 2.07322 0.00070 0.00000 0.00123 0.00123 2.07446 R18 2.92905 -0.00488 0.00000 -0.00460 -0.00531 2.92374 R19 2.89420 -0.00602 -0.00043 -0.01316 -0.01443 2.87977 R20 2.06930 0.00023 -0.00007 0.00120 0.00114 2.07043 R21 2.89099 -0.00522 0.00023 -0.02828 -0.02760 2.86339 R22 2.70413 -0.01577 -0.00172 -0.07709 -0.07855 2.62558 R23 2.26592 -0.01085 -0.00030 0.00254 0.00224 2.26816 R24 2.64980 -0.00755 -0.00073 -0.02555 -0.02526 2.62454 R25 2.27890 -0.01424 -0.00113 0.00112 -0.00001 2.27889 A1 1.98968 0.00022 -0.00002 0.00165 0.00158 1.99125 A2 2.12238 -0.00001 -0.00001 0.00028 0.00007 2.12246 A3 2.16895 -0.00018 0.00002 0.00007 -0.00011 2.16884 A4 1.97086 -0.00044 -0.00007 -0.00092 -0.00135 1.96951 A5 1.82533 0.00118 -0.00001 0.01828 0.01848 1.84380 A6 1.84647 -0.00067 -0.00001 0.00413 0.00428 1.85075 A7 1.92998 0.00063 -0.00001 0.00683 0.00688 1.93686 A8 1.93789 0.00052 0.00016 -0.00536 -0.00491 1.93298 A9 1.94944 -0.00130 -0.00008 -0.02243 -0.02310 1.92635 A10 1.96034 0.00039 -0.00002 0.00031 0.00009 1.96043 A11 1.91252 -0.00005 -0.00005 -0.00611 -0.00605 1.90647 A12 1.92605 -0.00095 0.00024 -0.01481 -0.01431 1.91174 A13 1.95312 0.00008 0.00013 -0.00410 -0.00386 1.94926 A14 1.91987 0.00049 -0.00019 0.00346 0.00337 1.92323 A15 1.78432 -0.00003 -0.00012 0.02268 0.02207 1.80640 A16 2.00894 0.00033 0.00002 0.00091 0.00075 2.00969 A17 2.16419 -0.00049 0.00001 -0.00114 -0.00118 2.16301 A18 2.10818 0.00022 -0.00003 0.00170 0.00162 2.10980 A19 1.87923 -0.00019 -0.00003 0.00635 0.00630 1.88552 A20 1.95629 -0.00059 0.00012 -0.01780 -0.01750 1.93879 A21 1.89716 0.00036 -0.00008 0.00961 0.00912 1.90628 A22 1.86580 0.00000 0.00001 -0.00162 -0.00165 1.86416 A23 1.92010 0.00020 0.00000 0.00532 0.00522 1.92532 A24 1.94401 0.00020 -0.00002 -0.00151 -0.00129 1.94272 A25 1.92100 -0.00070 0.00003 -0.00369 -0.00442 1.91658 A26 1.96894 -0.00008 0.00008 -0.01318 -0.01286 1.95608 A27 1.84604 0.00012 -0.00011 0.01194 0.01197 1.85802 A28 1.94993 0.00045 0.00003 -0.00251 -0.00250 1.94743 A29 1.90951 0.00039 -0.00005 0.01015 0.01038 1.91989 A30 1.86389 -0.00016 0.00002 -0.00097 -0.00101 1.86288 A31 1.99281 -0.00023 -0.00001 -0.01323 -0.01395 1.97886 A32 1.92325 0.00144 0.00010 0.01172 0.01191 1.93517 A33 1.96230 -0.00059 0.00012 -0.00638 -0.00544 1.95686 A34 1.89414 0.00085 0.00000 0.02301 0.02375 1.91789 A35 1.88311 0.00029 0.00022 -0.01785 -0.01737 1.86574 A36 1.79692 -0.00188 -0.00048 0.00536 0.00295 1.79988 A37 1.90097 0.00030 -0.00012 -0.00540 -0.00609 1.89488 A38 1.86218 0.00035 0.00007 0.01212 0.01227 1.87445 A39 2.12248 -0.00367 0.00054 -0.05492 -0.05305 2.06943 A40 1.97490 -0.00097 0.00018 -0.00917 -0.00863 1.96626 A41 1.80444 0.00097 -0.00009 0.01356 0.01130 1.81574 A42 1.80083 0.00298 -0.00057 0.04455 0.04447 1.84530 A43 1.88374 0.00154 -0.00007 0.02135 0.01782 1.90156 A44 2.28455 -0.00217 -0.00013 -0.02207 -0.02143 2.26312 A45 2.11381 0.00060 0.00020 0.00364 0.00457 2.11839 A46 1.92605 -0.00332 -0.00063 -0.01091 -0.01240 1.91364 A47 2.24262 0.00054 0.00040 0.00414 0.00490 2.24753 A48 2.11240 0.00277 0.00004 0.00829 0.00866 2.12106 A49 1.90578 0.00433 0.00055 0.03542 0.03469 1.94047 D1 3.13553 0.00114 -0.00037 0.02219 0.02198 -3.12568 D2 1.03608 -0.00014 -0.00031 0.00266 0.00226 1.03834 D3 -1.02464 0.00108 -0.00022 0.01778 0.01797 -1.00667 D4 -0.07407 0.00169 -0.00043 0.05343 0.05307 -0.02100 D5 -2.17352 0.00040 -0.00038 0.03390 0.03335 -2.14017 D6 2.04895 0.00163 -0.00028 0.04902 0.04906 2.09801 D7 0.00051 0.00008 0.00050 -0.01442 -0.01390 -0.01339 D8 -3.07551 -0.00093 0.00045 -0.04023 -0.03979 -3.11530 D9 -3.07099 -0.00049 0.00057 -0.04663 -0.04595 -3.11694 D10 0.13618 -0.00150 0.00052 -0.07244 -0.07184 0.06433 D11 -1.09433 0.00103 -0.00017 0.03987 0.03967 -1.05466 D12 2.99798 0.00105 -0.00029 0.05592 0.05572 3.05370 D13 0.96659 0.00121 -0.00028 0.05672 0.05649 1.02308 D14 3.06233 0.00051 -0.00008 0.02625 0.02603 3.08836 D15 0.87146 0.00052 -0.00020 0.04230 0.04208 0.91354 D16 -1.15993 0.00068 -0.00019 0.04310 0.04284 -1.11709 D17 0.89477 0.00030 -0.00022 0.04443 0.04389 0.93865 D18 -1.29611 0.00032 -0.00034 0.06048 0.05994 -1.23617 D19 2.95569 0.00048 -0.00033 0.06127 0.06070 3.01639 D20 -3.06630 0.00135 0.00002 0.00047 0.00053 -3.06577 D21 1.08010 -0.00069 -0.00005 -0.02916 -0.02971 1.05039 D22 -0.91346 0.00108 0.00041 -0.03926 -0.03750 -0.95096 D23 -0.92218 0.00070 0.00003 -0.00115 -0.00127 -0.92345 D24 -3.05897 -0.00135 -0.00004 -0.03078 -0.03150 -3.09048 D25 1.23065 0.00043 0.00042 -0.04087 -0.03929 1.19136 D26 1.24094 0.00096 0.00007 -0.01262 -0.01242 1.22852 D27 -0.89585 -0.00109 0.00001 -0.04225 -0.04266 -0.93851 D28 -2.88941 0.00069 0.00046 -0.05234 -0.05044 -2.93986 D29 3.11430 0.00005 -0.00047 0.01931 0.01882 3.13313 D30 -0.09057 0.00100 -0.00042 0.04410 0.04374 -0.04683 D31 -0.98664 0.00041 -0.00035 0.00961 0.00939 -0.97725 D32 2.09167 0.00136 -0.00030 0.03441 0.03431 2.12598 D33 0.96515 -0.00016 -0.00040 0.02546 0.02480 0.98995 D34 -2.23972 0.00079 -0.00035 0.05025 0.04971 -2.19001 D35 2.90749 0.00018 -0.00020 0.04462 0.04445 2.95193 D36 -1.32848 -0.00027 -0.00014 0.03648 0.03641 -1.29207 D37 0.82799 -0.00016 -0.00014 0.02938 0.02940 0.85739 D38 -1.18929 0.00071 -0.00017 0.03753 0.03737 -1.15192 D39 0.85792 0.00026 -0.00010 0.02938 0.02933 0.88726 D40 3.01440 0.00037 -0.00010 0.02228 0.02232 3.03671 D41 0.86446 0.00130 -0.00040 0.05258 0.05221 0.91666 D42 2.91167 0.00085 -0.00033 0.04444 0.04417 2.95584 D43 -1.21504 0.00097 -0.00033 0.03733 0.03715 -1.17789 D44 -0.81544 -0.00015 0.00012 -0.03549 -0.03515 -0.85059 D45 -2.95278 0.00064 -0.00007 -0.02859 -0.02855 -2.98133 D46 1.27700 -0.00126 0.00029 -0.06264 -0.06272 1.21428 D47 -2.98798 -0.00032 0.00010 -0.02800 -0.02772 -3.01570 D48 1.15786 0.00046 -0.00009 -0.02111 -0.02111 1.13674 D49 -0.89555 -0.00144 0.00027 -0.05515 -0.05528 -0.95083 D50 1.21785 -0.00062 0.00009 -0.03698 -0.03689 1.18096 D51 -0.91949 0.00016 -0.00009 -0.03009 -0.03029 -0.94978 D52 -2.97290 -0.00174 0.00026 -0.06413 -0.06446 -3.03736 D53 0.17784 -0.00111 0.00029 -0.05145 -0.05124 0.12660 D54 2.37949 -0.00141 0.00044 -0.07336 -0.07308 2.30641 D55 -1.84351 -0.00109 0.00044 -0.06961 -0.06922 -1.91272 D56 -1.87587 -0.00121 0.00038 -0.06783 -0.06742 -1.94330 D57 0.32579 -0.00151 0.00053 -0.08974 -0.08926 0.23652 D58 2.38597 -0.00119 0.00053 -0.08600 -0.08540 2.30057 D59 2.34163 -0.00147 0.00038 -0.06828 -0.06792 2.27371 D60 -1.73990 -0.00177 0.00053 -0.09020 -0.08976 -1.82965 D61 0.32029 -0.00144 0.00053 -0.08645 -0.08590 0.23439 D62 -0.17462 0.00078 0.00003 0.03944 0.03972 -0.13490 D63 1.89323 0.00082 0.00016 0.04529 0.04566 1.93889 D64 -2.45444 0.00442 -0.00049 0.10080 0.10026 -2.35418 D65 -2.36850 -0.00049 -0.00002 0.03224 0.03221 -2.33628 D66 -0.30064 -0.00045 0.00011 0.03809 0.03815 -0.26249 D67 1.63487 0.00316 -0.00054 0.09360 0.09275 1.72762 D68 1.92187 -0.00027 -0.00005 0.04061 0.04081 1.96267 D69 -2.29346 -0.00023 0.00008 0.04645 0.04674 -2.24672 D70 -0.35795 0.00338 -0.00057 0.10196 0.10134 -0.25661 D71 2.51190 -0.00318 0.00112 -0.11879 -0.11813 2.39377 D72 -0.57886 -0.00269 0.00127 -0.18753 -0.18612 -0.76497 D73 -1.55831 -0.00369 0.00137 -0.15397 -0.15236 -1.71067 D74 1.63412 -0.00319 0.00152 -0.22271 -0.22035 1.41377 D75 0.44251 -0.00348 0.00123 -0.13278 -0.13136 0.31115 D76 -2.64825 -0.00299 0.00138 -0.20152 -0.19935 -2.84760 D77 -1.96743 -0.00034 -0.00023 -0.00600 -0.00716 -1.97459 D78 1.24439 -0.00036 0.00136 -0.03151 -0.03031 1.21408 D79 0.17117 -0.00155 -0.00011 -0.03842 -0.03994 0.13123 D80 -2.90019 -0.00157 0.00148 -0.06393 -0.06309 -2.96328 D81 2.23221 -0.00106 -0.00017 -0.02561 -0.02619 2.20603 D82 -0.83915 -0.00107 0.00142 -0.05112 -0.04934 -0.88848 D83 -0.35255 0.00160 -0.00158 0.10760 0.10722 -0.24533 D84 2.74416 0.00107 -0.00173 0.16732 0.16756 2.91173 D85 0.10854 -0.00008 0.00102 -0.04214 -0.04092 0.06762 D86 -3.09719 -0.00014 -0.00037 -0.01897 -0.01984 -3.11703 Item Value Threshold Converged? Maximum Force 0.015771 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.413679 0.001800 NO RMS Displacement 0.058327 0.001200 NO Predicted change in Energy=-6.878501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621359 0.870531 -1.029855 2 6 0 0.831733 0.553483 -0.719833 3 6 0 0.301792 3.093167 -0.922512 4 6 0 -0.883505 2.179048 -1.141713 5 1 0 -1.355532 0.085328 -1.179085 6 1 0 -1.871833 2.584819 -1.336876 7 1 0 0.038429 4.148128 -1.032761 8 1 0 1.025825 -0.518578 -0.648753 9 6 0 0.927440 2.797713 0.478232 10 1 0 1.887851 3.321861 0.538146 11 1 0 0.299983 3.194651 1.280939 12 6 0 1.138343 1.266638 0.631379 13 1 0 2.142855 1.033250 1.001524 14 1 0 0.431436 0.862733 1.362456 15 6 0 1.659459 1.185169 -1.861334 16 1 0 2.732367 0.962203 -1.796366 17 6 0 1.442529 2.716021 -1.917762 18 1 0 2.334404 3.279857 -1.622726 19 6 0 1.192440 0.718621 -3.234843 20 6 0 1.243011 3.004788 -3.391788 21 8 0 1.157676 1.809755 -4.094290 22 8 0 0.899904 -0.382902 -3.611265 23 8 0 1.204554 4.070933 -3.954051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519247 0.000000 3 C 2.409117 2.602290 0.000000 4 C 1.339197 2.400518 1.512810 0.000000 5 H 1.085276 2.283465 3.443784 2.146595 0.000000 6 H 2.143999 3.437490 2.270409 1.086062 2.557132 7 H 3.343347 3.694419 1.092912 2.176950 4.297777 8 H 2.188168 1.091805 3.693762 3.341517 2.513327 9 C 2.896055 2.545798 1.562310 2.507288 3.913527 10 H 3.842367 3.218978 2.168273 3.436330 4.893217 11 H 3.404434 3.355833 2.205787 2.881204 4.296549 12 C 2.452172 1.558324 2.539804 2.839756 3.300407 13 H 3.434219 2.216368 3.366703 3.881388 4.229932 14 H 2.613731 2.142849 3.195735 3.119714 3.202662 15 C 2.447956 1.545051 2.522916 2.823529 3.281049 16 H 3.441427 2.222247 3.348481 3.870893 4.226212 17 C 2.907550 2.546503 1.560142 2.510185 3.910925 18 H 3.859130 3.241350 2.157931 3.434835 4.900761 19 C 2.859181 2.546106 3.431996 3.289922 3.334571 20 C 3.689127 3.649300 2.644055 3.204178 4.491295 21 O 3.665770 3.615442 3.527019 3.608394 4.217616 22 O 3.247924 3.040039 4.435108 3.980304 3.349885 23 O 4.703983 4.792872 3.310776 3.981013 5.489948 6 7 8 9 10 6 H 0.000000 7 H 2.487071 0.000000 8 H 4.301280 4.785453 0.000000 9 C 3.343033 2.212931 3.503935 0.000000 10 H 4.265462 2.563363 4.111058 1.095770 0.000000 11 H 3.455667 2.516095 4.247190 1.093434 1.757626 12 C 3.830507 3.504591 2.199635 1.553102 2.189612 13 H 4.898285 4.274270 2.525736 2.205538 2.348933 14 H 3.944239 4.084769 2.511231 2.184494 2.974549 15 C 3.834593 3.477556 2.185085 2.934233 3.221044 16 H 4.903332 4.241522 2.534170 3.435208 3.425075 17 C 3.367438 2.192180 3.499523 2.452097 2.568431 18 H 4.272846 2.524570 4.133898 2.574109 2.206931 19 C 4.058909 4.235849 2.871634 4.263775 4.636367 20 C 3.755169 2.885005 4.470517 3.888383 3.995089 21 O 4.169170 4.011691 4.160558 4.683699 4.927382 22 O 4.654325 5.284037 2.968289 5.180835 5.649683 23 O 4.303754 3.146385 5.658671 4.619851 4.605197 11 12 13 14 15 11 H 0.000000 12 C 2.200457 0.000000 13 H 2.854102 1.095683 0.000000 14 H 2.337042 1.094225 1.757356 0.000000 15 C 3.969895 2.547904 2.907354 3.464798 0.000000 16 H 4.513326 2.920195 2.860203 3.909262 1.097755 17 C 3.430187 2.948111 3.441570 3.900873 1.547175 18 H 3.546463 3.250323 3.459859 4.286617 2.213640 19 C 5.226804 3.905242 4.353054 4.662086 1.523909 20 C 4.770715 4.383833 4.898762 5.277299 2.413863 21 O 5.616641 4.756816 5.247939 5.585727 2.372338 22 O 6.090356 4.558273 4.982794 5.148686 2.469418 23 O 5.384351 5.375372 5.887755 6.257436 3.593611 16 17 18 19 20 16 H 0.000000 17 C 2.180435 0.000000 18 H 2.357974 1.095626 0.000000 19 C 2.121302 2.405588 3.234645 0.000000 20 C 2.989265 1.515238 2.096755 2.292106 0.000000 21 O 2.911778 2.374813 3.107172 1.389400 1.388847 22 O 2.908794 3.572914 4.407706 1.200260 3.412086 23 O 4.080934 2.457416 2.708771 3.428616 1.205937 21 22 23 21 O 0.000000 22 O 2.259978 0.000000 23 O 2.266008 4.477383 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 -1.130427 0.955200 1.238497 2 6 0 -1.225631 1.185823 -0.260123 3 6 0 -0.914588 -1.303926 0.430037 4 6 0 -0.961099 -0.327394 1.584514 5 1 0 -1.162994 1.779233 1.943999 6 1 0 -0.897034 -0.674874 2.611492 7 1 0 -0.766720 -2.334180 0.763454 8 1 0 -1.347465 2.239232 -0.519978 9 6 0 -2.214704 -1.154307 -0.423266 10 1 0 -2.078028 -1.719966 -1.351739 11 1 0 -3.074855 -1.592526 0.090254 12 6 0 -2.450195 0.348407 -0.737145 13 1 0 -2.670424 0.508715 -1.798429 14 1 0 -3.314853 0.716772 -0.176785 15 6 0 0.079991 0.620767 -0.862819 16 1 0 0.171852 0.793929 -1.942931 17 6 0 0.219337 -0.889719 -0.558240 18 1 0 0.116713 -1.512146 -1.454035 19 6 0 1.319756 1.221042 -0.210934 20 6 0 1.659776 -1.043627 -0.113950 21 8 0 2.244404 0.209355 0.016980 22 8 0 1.557403 2.361519 0.077958 23 8 0 2.289506 -2.055597 0.069471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2982070 0.8786964 0.6548620 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.8899301171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 -0.026526 -0.005040 0.016536 Ang= -3.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.752900861 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0092 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 0.001825751 -0.000084969 -0.002455204 2 6 -0.004471318 0.000888051 0.002320904 3 6 -0.000114626 0.001258147 -0.000775827 4 6 -0.000960776 0.000537902 0.001973902 5 1 -0.000619692 -0.000173235 0.001361145 6 1 -0.000064168 -0.000168805 -0.001427330 7 1 0.000952064 0.000393418 0.000422142 8 1 -0.000595120 -0.000456116 -0.001103905 9 6 0.000374267 -0.000339913 -0.001711871 10 1 -0.000028899 0.001062638 0.001428616 11 1 -0.001945385 -0.000408261 -0.000858855 12 6 -0.001281677 -0.000964757 0.000036247 13 1 0.001306656 0.000195559 -0.002156479 14 1 0.001401955 -0.000225838 0.001628280 15 6 0.002071516 0.004219768 -0.001765886 16 1 -0.000478050 -0.003114653 0.002850691 17 6 0.005512098 -0.002571272 0.002101416 18 1 0.000251798 -0.000442509 -0.000079070 19 6 0.001514088 -0.005627822 -0.002758925 20 6 -0.002375155 0.011959440 -0.006680485 21 8 -0.004416524 0.001491162 -0.001401264 22 8 0.003179385 0.004638789 0.002548786 23 8 -0.001038188 -0.012066725 0.006502971 ------------------------------------------------------------------- Cartesian Forces: Max 0.012066725 RMS 0.003058596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013670181 RMS 0.001444765 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= -7.02D-03 DEPred=-6.88D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 4.0363D+00 1.9503D+00 Trust test= 1.02D+00 RLast= 6.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00327 0.00433 0.00569 0.00925 Eigenvalues --- 0.01411 0.01542 0.01808 0.02015 0.02687 Eigenvalues --- 0.03283 0.03783 0.04332 0.04511 0.04557 Eigenvalues --- 0.04778 0.04950 0.05059 0.05090 0.05561 Eigenvalues --- 0.05794 0.06436 0.07457 0.07647 0.07769 Eigenvalues --- 0.07944 0.08217 0.08758 0.09185 0.10461 Eigenvalues --- 0.12239 0.15725 0.15988 0.16054 0.18093 Eigenvalues --- 0.18425 0.21301 0.22578 0.23913 0.24450 Eigenvalues --- 0.24823 0.25347 0.25713 0.26171 0.26748 Eigenvalues --- 0.27271 0.28914 0.28999 0.29880 0.30165 Eigenvalues --- 0.36931 0.37226 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37251 0.37267 Eigenvalues --- 0.48920 0.70405 0.78796 RFO step: Lambda=-4.87595961D-03 EMin= 2.68390995D-03 Quartic linear search produced a step of 0.69812. Iteration 1 RMS(Cart)= 0.07311365 RMS(Int)= 0.00862460 Iteration 2 RMS(Cart)= 0.00822099 RMS(Int)= 0.00197733 Iteration 3 RMS(Cart)= 0.00012250 RMS(Int)= 0.00197322 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00197322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87096 -0.00063 -0.00546 -0.00046 -0.00607 2.86489 R2 2.53072 0.00029 -0.00245 0.00102 -0.00224 2.52847 R3 2.05087 0.00036 0.00081 0.00044 0.00125 2.05213 R4 2.06321 0.00027 0.00055 -0.00041 0.00013 2.06335 R5 2.94480 -0.00051 -0.00340 -0.00206 -0.00532 2.93948 R6 2.91972 0.00172 -0.00215 0.00469 0.00176 2.92148 R7 2.85880 0.00040 -0.00082 0.00130 -0.00004 2.85876 R8 2.06530 0.00011 -0.00025 -0.00068 -0.00093 2.06437 R9 2.95234 -0.00120 -0.00175 -0.00872 -0.00973 2.94261 R10 2.94824 0.00009 -0.00181 0.00366 0.00227 2.95051 R11 2.05236 0.00025 0.00040 0.00005 0.00045 2.05281 R12 2.07071 0.00057 0.00122 0.00053 0.00175 2.07246 R13 2.06629 0.00034 0.00063 0.00001 0.00064 2.06693 R14 2.93494 0.00081 0.00043 0.00260 0.00435 2.93929 R15 2.07054 0.00043 0.00099 0.00013 0.00112 2.07166 R16 2.06779 0.00027 0.00042 -0.00014 0.00029 2.06807 R17 2.07446 0.00033 0.00086 -0.00017 0.00069 2.07514 R18 2.92374 -0.00200 -0.00371 -0.00486 -0.01140 2.91233 R19 2.87977 0.00027 -0.01008 0.01022 -0.00294 2.87683 R20 2.07043 -0.00004 0.00079 0.00006 0.00085 2.07129 R21 2.86339 0.00151 -0.01927 0.00090 -0.01646 2.84693 R22 2.62558 0.00165 -0.05483 0.05267 -0.00164 2.62395 R23 2.26816 -0.00583 0.00156 -0.00641 -0.00484 2.26332 R24 2.62454 0.00056 -0.01763 0.01680 0.00256 2.62710 R25 2.27889 -0.01367 -0.00001 -0.04109 -0.04110 2.23779 A1 1.99125 0.00020 0.00110 0.00149 0.00246 1.99372 A2 2.12246 0.00000 0.00005 0.00124 0.00065 2.12310 A3 2.16884 -0.00019 -0.00008 -0.00181 -0.00252 2.16631 A4 1.96951 -0.00032 -0.00094 -0.00174 -0.00380 1.96571 A5 1.84380 0.00056 0.01290 0.01772 0.03119 1.87499 A6 1.85075 0.00007 0.00299 0.00697 0.01061 1.86136 A7 1.93686 0.00048 0.00480 0.00254 0.00764 1.94449 A8 1.93298 -0.00017 -0.00343 -0.01097 -0.01351 1.91946 A9 1.92635 -0.00062 -0.01612 -0.01358 -0.03186 1.89448 A10 1.96043 0.00012 0.00006 0.00116 0.00052 1.96095 A11 1.90647 0.00015 -0.00422 -0.00408 -0.00821 1.89826 A12 1.91174 -0.00001 -0.00999 -0.00049 -0.00962 1.90212 A13 1.94926 -0.00007 -0.00269 -0.00460 -0.00658 1.94268 A14 1.92323 0.00017 0.00235 -0.00055 0.00220 1.92544 A15 1.80640 -0.00040 0.01541 0.00912 0.02297 1.82936 A16 2.00969 -0.00031 0.00052 -0.00593 -0.00573 2.00396 A17 2.16301 -0.00007 -0.00082 0.00106 -0.00009 2.16292 A18 2.10980 0.00040 0.00113 0.00571 0.00651 2.11630 A19 1.88552 -0.00022 0.00439 0.00188 0.00629 1.89182 A20 1.93879 -0.00044 -0.01222 -0.01118 -0.02297 1.91582 A21 1.90628 0.00031 0.00637 0.00120 0.00647 1.91275 A22 1.86416 0.00010 -0.00115 0.00302 0.00174 1.86590 A23 1.92532 0.00013 0.00364 0.00641 0.00999 1.93531 A24 1.94272 0.00011 -0.00090 -0.00111 -0.00156 1.94116 A25 1.91658 -0.00039 -0.00309 -0.00231 -0.00747 1.90911 A26 1.95608 -0.00043 -0.00898 -0.01560 -0.02413 1.93196 A27 1.85802 0.00052 0.00836 0.01603 0.02478 1.88279 A28 1.94743 0.00036 -0.00174 -0.00670 -0.00866 1.93877 A29 1.91989 -0.00002 0.00724 0.00700 0.01488 1.93476 A30 1.86288 -0.00002 -0.00071 0.00327 0.00257 1.86545 A31 1.97886 -0.00041 -0.00974 -0.02533 -0.03645 1.94241 A32 1.93517 -0.00026 0.00832 -0.01020 -0.00138 1.93379 A33 1.95686 -0.00068 -0.00380 -0.00471 -0.00472 1.95214 A34 1.91789 0.00091 0.01658 0.02235 0.04051 1.95840 A35 1.86574 0.00039 -0.01212 0.00080 -0.01137 1.85437 A36 1.79988 0.00015 0.00206 0.02247 0.01810 1.81798 A37 1.89488 0.00072 -0.00425 0.00893 0.00343 1.89831 A38 1.87445 0.00014 0.00857 0.00755 0.01615 1.89060 A39 2.06943 -0.00294 -0.03704 -0.05480 -0.08813 1.98130 A40 1.96626 -0.00020 -0.00603 0.00946 0.00379 1.97005 A41 1.81574 0.00066 0.00789 0.01132 0.01329 1.82903 A42 1.84530 0.00160 0.03105 0.01850 0.05068 1.89598 A43 1.90156 0.00109 0.01244 0.00866 0.00477 1.90632 A44 2.26312 -0.00196 -0.01496 -0.00521 -0.01996 2.24316 A45 2.11839 0.00090 0.00319 -0.00006 0.00324 2.12163 A46 1.91364 0.00025 -0.00866 0.01100 -0.00362 1.91002 A47 2.24753 0.00000 0.00342 -0.00379 -0.00118 2.24635 A48 2.12106 -0.00023 0.00604 -0.00255 0.00275 2.12381 A49 1.94047 -0.00135 0.02422 -0.00284 0.01393 1.95440 D1 -3.12568 0.00057 0.01534 -0.00850 0.00745 -3.11824 D2 1.03834 -0.00021 0.00158 -0.02240 -0.02103 1.01731 D3 -1.00667 0.00021 0.01254 -0.01844 -0.00446 -1.01113 D4 -0.02100 0.00089 0.03705 0.01779 0.05510 0.03410 D5 -2.14017 0.00012 0.02328 0.00389 0.02662 -2.11355 D6 2.09801 0.00053 0.03425 0.00785 0.04320 2.14120 D7 -0.01339 0.00012 -0.00971 0.02291 0.01324 -0.00015 D8 -3.11530 -0.00043 -0.02778 -0.00158 -0.02952 3.13836 D9 -3.11694 -0.00022 -0.03208 -0.00426 -0.03585 3.13040 D10 0.06433 -0.00077 -0.05016 -0.02875 -0.07861 -0.01428 D11 -1.05466 0.00046 0.02770 0.02847 0.05626 -0.99840 D12 3.05370 0.00059 0.03890 0.05006 0.08921 -3.14027 D13 1.02308 0.00053 0.03943 0.04480 0.08450 1.10758 D14 3.08836 0.00022 0.01817 0.01787 0.03577 3.12414 D15 0.91354 0.00036 0.02938 0.03946 0.06873 0.98227 D16 -1.11709 0.00029 0.02991 0.03421 0.06402 -1.05307 D17 0.93865 0.00055 0.03064 0.03962 0.06945 1.00810 D18 -1.23617 0.00068 0.04184 0.06121 0.10240 -1.13377 D19 3.01639 0.00061 0.04238 0.05595 0.09769 3.11408 D20 -3.06577 0.00060 0.00037 -0.01233 -0.01196 -3.07773 D21 1.05039 -0.00009 -0.02074 -0.01487 -0.03687 1.01352 D22 -0.95096 0.00030 -0.02618 -0.03348 -0.05556 -1.00652 D23 -0.92345 0.00015 -0.00089 -0.01644 -0.01783 -0.94128 D24 -3.09048 -0.00054 -0.02199 -0.01898 -0.04273 -3.13321 D25 1.19136 -0.00015 -0.02743 -0.03759 -0.06142 1.12994 D26 1.22852 0.00021 -0.00867 -0.03027 -0.03843 1.19008 D27 -0.93851 -0.00049 -0.02978 -0.03281 -0.06334 -1.00185 D28 -2.93986 -0.00009 -0.03522 -0.05142 -0.08203 -3.02189 D29 3.13313 -0.00006 0.01314 -0.01484 -0.00199 3.13114 D30 -0.04683 0.00046 0.03054 0.00874 0.03936 -0.00747 D31 -0.97725 0.00005 0.00655 -0.02296 -0.01607 -0.99333 D32 2.12598 0.00058 0.02395 0.00061 0.02528 2.15125 D33 0.98995 -0.00035 0.01731 -0.01458 0.00169 0.99164 D34 -2.19001 0.00017 0.03471 0.00899 0.04304 -2.14696 D35 2.95193 0.00038 0.03103 0.03844 0.06953 3.02146 D36 -1.29207 0.00012 0.02542 0.03695 0.06254 -1.22953 D37 0.85739 0.00018 0.02052 0.02891 0.04979 0.90717 D38 -1.15192 0.00060 0.02609 0.03373 0.05977 -1.09215 D39 0.88726 0.00034 0.02048 0.03225 0.05279 0.94004 D40 3.03671 0.00040 0.01558 0.02420 0.04004 3.07675 D41 0.91666 0.00053 0.03645 0.03615 0.07259 0.98925 D42 2.95584 0.00027 0.03084 0.03467 0.06560 3.02144 D43 -1.17789 0.00033 0.02594 0.02662 0.05285 -1.12503 D44 -0.85059 0.00017 -0.02454 -0.01759 -0.04179 -0.89238 D45 -2.98133 -0.00009 -0.01993 -0.03865 -0.05823 -3.03956 D46 1.21428 -0.00036 -0.04379 -0.03245 -0.07801 1.13627 D47 -3.01570 -0.00009 -0.01935 -0.01835 -0.03738 -3.05308 D48 1.13674 -0.00036 -0.01474 -0.03941 -0.05382 1.08292 D49 -0.95083 -0.00062 -0.03859 -0.03321 -0.07360 -1.02443 D50 1.18096 0.00013 -0.02575 -0.01780 -0.04380 1.13716 D51 -0.94978 -0.00014 -0.02115 -0.03886 -0.06024 -1.01002 D52 -3.03736 -0.00040 -0.04500 -0.03266 -0.08002 -3.11738 D53 0.12660 -0.00049 -0.03577 -0.03247 -0.06844 0.05815 D54 2.30641 -0.00108 -0.05102 -0.05911 -0.11045 2.19596 D55 -1.91272 -0.00089 -0.04832 -0.05472 -0.10314 -2.01586 D56 -1.94330 -0.00049 -0.04707 -0.03934 -0.08636 -2.02966 D57 0.23652 -0.00107 -0.06232 -0.06598 -0.12837 0.10815 D58 2.30057 -0.00088 -0.05962 -0.06159 -0.12106 2.17951 D59 2.27371 -0.00076 -0.04741 -0.04652 -0.09402 2.17970 D60 -1.82965 -0.00135 -0.06266 -0.07316 -0.13603 -1.96568 D61 0.23439 -0.00116 -0.05997 -0.06877 -0.12871 0.10568 D62 -0.13490 0.00006 0.02773 0.02614 0.05431 -0.08059 D63 1.93889 0.00060 0.03188 0.04724 0.07921 2.01810 D64 -2.35418 0.00277 0.06999 0.07981 0.14929 -2.20489 D65 -2.33628 0.00011 0.02249 0.04985 0.07276 -2.26353 D66 -0.26249 0.00065 0.02663 0.07096 0.09766 -0.16483 D67 1.72762 0.00282 0.06475 0.10352 0.16774 1.89536 D68 1.96267 -0.00078 0.02849 0.02853 0.05858 2.02125 D69 -2.24672 -0.00025 0.03263 0.04964 0.08349 -2.16324 D70 -0.25661 0.00192 0.07075 0.08220 0.15356 -0.10305 D71 2.39377 -0.00272 -0.08247 -0.15366 -0.23700 2.15677 D72 -0.76497 -0.00083 -0.12993 0.07822 -0.05309 -0.81806 D73 -1.71067 -0.00341 -0.10637 -0.18813 -0.29299 -2.00366 D74 1.41377 -0.00151 -0.15383 0.04375 -0.10907 1.30469 D75 0.31115 -0.00216 -0.09171 -0.15262 -0.24385 0.06730 D76 -2.84760 -0.00027 -0.13917 0.07926 -0.05993 -2.90753 D77 -1.97459 -0.00061 -0.00500 0.02032 0.01465 -1.95994 D78 1.21408 -0.00097 -0.02116 -0.09441 -0.11571 1.09838 D79 0.13123 -0.00096 -0.02789 0.00711 -0.02219 0.10904 D80 -2.96328 -0.00132 -0.04405 -0.10762 -0.15255 -3.11583 D81 2.20603 -0.00017 -0.01828 0.03115 0.01289 2.21892 D82 -0.88848 -0.00053 -0.03444 -0.08358 -0.11746 -1.00595 D83 -0.24533 0.00187 0.07485 0.16940 0.24540 0.00006 D84 2.91173 0.00019 0.11698 -0.03959 0.07693 2.98865 D85 0.06762 -0.00053 -0.02857 -0.10953 -0.13851 -0.07090 D86 -3.11703 -0.00020 -0.01385 -0.00468 -0.01910 -3.13613 Item Value Threshold Converged? Maximum Force 0.013670 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.509116 0.001800 NO RMS Displacement 0.078208 0.001200 NO Predicted change in Energy=-5.192973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631017 0.927716 -1.081046 2 6 0 0.800567 0.565930 -0.737480 3 6 0 0.352602 3.115385 -0.924096 4 6 0 -0.857303 2.243005 -1.176316 5 1 0 -1.392700 0.166754 -1.222601 6 1 0 -1.823961 2.675994 -1.417440 7 1 0 0.125375 4.179393 -1.022260 8 1 0 0.961198 -0.512991 -0.689296 9 6 0 0.921896 2.786252 0.487405 10 1 0 1.866280 3.329064 0.614840 11 1 0 0.237374 3.153732 1.257293 12 6 0 1.142497 1.251956 0.616054 13 1 0 2.172340 1.025390 0.915913 14 1 0 0.487432 0.827130 1.382915 15 6 0 1.690431 1.183674 -1.840472 16 1 0 2.745155 0.911869 -1.700676 17 6 0 1.487284 2.709458 -1.916824 18 1 0 2.390633 3.273113 -1.656744 19 6 0 1.302487 0.686457 -3.226054 20 6 0 1.149338 2.980866 -3.359654 21 8 0 1.007429 1.774776 -4.036315 22 8 0 1.089322 -0.436798 -3.582894 23 8 0 0.935141 4.019094 -3.887386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516034 0.000000 3 C 2.403754 2.595230 0.000000 4 C 1.338009 2.398685 1.512789 0.000000 5 H 1.085938 2.281470 3.439420 2.144671 0.000000 6 H 2.143071 3.435530 2.274616 1.086300 2.553475 7 H 3.339010 3.687018 1.092420 2.176921 4.294876 8 H 2.182717 1.091877 3.686548 3.337612 2.507450 9 C 2.885435 2.538680 1.557164 2.495723 3.891432 10 H 3.857329 3.255675 2.169148 3.435937 4.898708 11 H 3.343214 3.315573 2.184766 2.819609 4.210588 12 C 2.476011 1.555507 2.543298 2.862511 3.314444 13 H 3.443282 2.196946 3.326433 3.877982 4.244998 14 H 2.707794 2.159248 3.252167 3.219111 3.280199 15 C 2.455883 1.545981 2.522110 2.837998 3.304783 16 H 3.432597 2.197463 3.344080 3.876155 4.231500 17 C 2.891423 2.541092 1.561342 2.502602 3.904049 18 H 3.868163 3.271421 2.171457 3.441079 4.914423 19 C 2.897879 2.541545 3.478647 3.359905 3.398228 20 C 3.546427 3.581809 2.566092 3.055816 4.352950 21 O 3.483624 3.519434 3.451368 3.446166 4.032784 22 O 3.328769 3.030713 4.497774 4.094180 3.477886 23 O 4.459262 4.675934 3.152322 3.703680 5.230721 6 7 8 9 10 6 H 0.000000 7 H 2.493248 0.000000 8 H 4.296153 4.777859 0.000000 9 C 3.343699 2.203265 3.503024 0.000000 10 H 4.263160 2.536515 4.157081 1.096697 0.000000 11 H 3.410503 2.502176 4.214023 1.093773 1.759779 12 C 3.868185 3.505496 2.202690 1.555404 2.199600 13 H 4.913191 4.230167 2.531833 2.201787 2.343337 14 H 4.074656 4.141693 2.512854 2.197466 2.958181 15 C 3.841475 3.477528 2.176157 2.928807 3.265298 16 H 4.906035 4.242665 2.497122 3.409587 3.460760 17 C 3.348858 2.194482 3.488233 2.471007 2.633794 18 H 4.263405 2.520974 4.160988 2.644163 2.331989 19 C 4.123593 4.294520 2.826711 4.282962 4.696136 20 C 3.564499 2.819287 4.401505 3.858687 4.053621 21 O 3.960741 3.955342 4.054449 4.636210 4.978622 22 O 4.781828 5.366121 2.897435 5.194556 5.692657 23 O 3.939187 2.981671 5.546914 4.545203 4.648999 11 12 13 14 15 11 H 0.000000 12 C 2.201633 0.000000 13 H 2.896631 1.096277 0.000000 14 H 2.343371 1.094378 1.759634 0.000000 15 C 3.948246 2.517819 2.802668 3.458981 0.000000 16 H 4.479341 2.837500 2.680959 3.822699 1.098117 17 C 3.440156 2.942560 3.365975 3.928249 1.541141 18 H 3.625244 3.287633 3.423226 4.341029 2.211287 19 C 5.227075 3.886795 4.245870 4.682595 1.522355 20 C 4.709327 4.335369 4.811537 5.250586 2.414662 21 O 5.524201 4.683601 5.142291 5.525983 2.374368 22 O 6.086471 4.526133 4.852853 5.159364 2.454241 23 O 5.263407 5.289709 5.793497 6.177795 3.577698 16 17 18 19 20 16 H 0.000000 17 C 2.204605 0.000000 18 H 2.388113 1.096078 0.000000 19 C 2.111605 2.416768 3.215211 0.000000 20 C 3.095090 1.506528 2.127469 2.303392 0.000000 21 O 3.036364 2.365615 3.133787 1.388532 1.390202 22 O 2.846652 3.582330 4.378002 1.197696 3.425473 23 O 4.208645 2.429634 2.765991 3.417422 1.184187 21 22 23 21 O 0.000000 22 O 2.259061 0.000000 23 O 2.250415 4.468944 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 -0.981059 0.826596 1.363401 2 6 0 -1.138382 1.250346 -0.083681 3 6 0 -0.957041 -1.314200 0.270492 4 6 0 -0.887857 -0.496266 1.541212 5 1 0 -0.959244 1.552745 2.170553 6 1 0 -0.768414 -0.970714 2.511099 7 1 0 -0.866640 -2.386094 0.460894 8 1 0 -1.188479 2.334769 -0.200774 9 6 0 -2.286847 -0.980860 -0.467925 10 1 0 -2.275098 -1.480246 -1.444254 11 1 0 -3.132912 -1.392528 0.089787 12 6 0 -2.418709 0.559938 -0.634770 13 1 0 -2.583363 0.830285 -1.684353 14 1 0 -3.275318 0.941029 -0.070275 15 6 0 0.086860 0.693033 -0.844103 16 1 0 0.083122 1.012279 -1.894784 17 6 0 0.169048 -0.839264 -0.701180 18 1 0 0.044354 -1.363515 -1.655644 19 6 0 1.396964 1.193196 -0.251627 20 6 0 1.559498 -1.103488 -0.184981 21 8 0 2.184401 0.105090 0.100496 22 8 0 1.697302 2.310597 0.057708 23 8 0 2.076690 -2.142210 0.051387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896672 0.9059009 0.6701001 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.0128559845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999008 -0.034240 -0.009109 0.026984 Ang= -5.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755257386 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0090 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 -0.000318582 -0.000770908 0.002730456 2 6 -0.004015450 -0.001527460 0.001115360 3 6 -0.000152154 -0.000071819 0.001037217 4 6 -0.000623409 0.000992846 -0.000783032 5 1 0.000236749 -0.000147384 -0.000453757 6 1 -0.000017247 0.000136699 0.000180164 7 1 0.001039252 0.000423656 -0.000581633 8 1 -0.000306103 -0.000383520 -0.000191354 9 6 -0.000456923 0.000479926 0.000017696 10 1 -0.000016900 -0.000047140 0.001118645 11 1 -0.000753192 -0.000376456 -0.000098644 12 6 -0.000250928 0.000359150 -0.001200403 13 1 0.000483949 -0.000182695 -0.001066454 14 1 0.000502473 0.000380406 0.000555590 15 6 0.012822607 -0.000203785 -0.005160542 16 1 -0.000227389 0.000867257 0.004253023 17 6 0.005543218 -0.002133246 0.006391527 18 1 -0.000359167 0.000084267 -0.000934320 19 6 -0.020362552 0.003265137 0.006630899 20 6 -0.005482066 -0.019818500 0.009893106 21 8 0.006473202 -0.002213025 -0.007555424 22 8 0.008054588 -0.001084573 -0.003232004 23 8 -0.001813973 0.021971168 -0.012666117 ------------------------------------------------------------------- Cartesian Forces: Max 0.021971168 RMS 0.005573269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025239037 RMS 0.002357652 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= -2.36D-03 DEPred=-5.19D-03 R= 4.54D-01 Trust test= 4.54D-01 RLast= 8.70D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00279 0.00401 0.00919 0.00950 Eigenvalues --- 0.01389 0.01678 0.02033 0.02659 0.02976 Eigenvalues --- 0.03240 0.03760 0.04410 0.04565 0.04674 Eigenvalues --- 0.04821 0.04901 0.04992 0.05041 0.05389 Eigenvalues --- 0.05683 0.06476 0.07549 0.07747 0.07801 Eigenvalues --- 0.07844 0.08109 0.08721 0.09347 0.10320 Eigenvalues --- 0.12178 0.15593 0.15996 0.16001 0.18043 Eigenvalues --- 0.18646 0.21500 0.22608 0.23719 0.24417 Eigenvalues --- 0.25053 0.25401 0.25760 0.26124 0.26724 Eigenvalues --- 0.27214 0.28929 0.28987 0.29767 0.30048 Eigenvalues --- 0.36927 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37249 0.37268 Eigenvalues --- 0.48871 0.72260 0.88009 RFO step: Lambda=-5.50707760D-03 EMin= 2.21264308D-03 Quartic linear search produced a step of -0.27140. Iteration 1 RMS(Cart)= 0.03539473 RMS(Int)= 0.01072410 Iteration 2 RMS(Cart)= 0.00888724 RMS(Int)= 0.00211450 Iteration 3 RMS(Cart)= 0.00020663 RMS(Int)= 0.00210127 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00210127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86489 -0.00024 0.00165 -0.00439 -0.00290 2.86199 R2 2.52847 0.00138 0.00061 -0.00017 0.00040 2.52887 R3 2.05213 0.00000 -0.00034 0.00207 0.00173 2.05386 R4 2.06335 0.00033 -0.00004 0.00262 0.00258 2.06593 R5 2.93948 -0.00060 0.00144 -0.00438 -0.00286 2.93662 R6 2.92148 0.00364 -0.00048 0.01717 0.01725 2.93874 R7 2.85876 0.00068 0.00001 0.00032 0.00045 2.85920 R8 2.06437 0.00025 0.00025 0.00145 0.00170 2.06607 R9 2.94261 0.00005 0.00264 -0.00491 -0.00268 2.93993 R10 2.95051 0.00114 -0.00062 0.00474 0.00395 2.95446 R11 2.05281 0.00003 -0.00012 0.00164 0.00152 2.05433 R12 2.07246 0.00010 -0.00048 0.00345 0.00298 2.07543 R13 2.06693 0.00027 -0.00017 0.00257 0.00239 2.06933 R14 2.93929 0.00001 -0.00118 0.00588 0.00420 2.94348 R15 2.07166 0.00021 -0.00030 0.00297 0.00266 2.07432 R16 2.06807 -0.00006 -0.00008 0.00155 0.00147 2.06955 R17 2.07514 0.00010 -0.00019 0.00222 0.00203 2.07717 R18 2.91233 -0.00100 0.00310 -0.00874 -0.00483 2.90750 R19 2.87683 0.00240 0.00080 -0.00006 0.00438 2.88122 R20 2.07129 -0.00048 -0.00023 -0.00129 -0.00152 2.06976 R21 2.84693 0.00713 0.00447 0.03714 0.03811 2.88504 R22 2.62395 0.00088 0.00044 0.02034 0.02262 2.64656 R23 2.26332 0.00055 0.00131 -0.01529 -0.01397 2.24934 R24 2.62710 0.00254 -0.00069 0.01371 0.01069 2.63779 R25 2.23779 0.02524 0.01115 -0.00763 0.00353 2.24132 A1 1.99372 -0.00021 -0.00067 0.00150 0.00068 1.99439 A2 2.12310 -0.00008 -0.00018 -0.00092 -0.00087 2.12223 A3 2.16631 0.00030 0.00068 -0.00071 0.00020 2.16651 A4 1.96571 -0.00013 0.00103 -0.00511 -0.00385 1.96187 A5 1.87499 -0.00041 -0.00846 0.01676 0.00813 1.88312 A6 1.86136 0.00090 -0.00288 0.01393 0.01114 1.87250 A7 1.94449 0.00045 -0.00207 0.00716 0.00489 1.94938 A8 1.91946 0.00024 0.00367 -0.00880 -0.00552 1.91394 A9 1.89448 -0.00109 0.00865 -0.02413 -0.01489 1.87959 A10 1.96095 0.00017 -0.00014 0.00340 0.00329 1.96424 A11 1.89826 -0.00041 0.00223 -0.00699 -0.00468 1.89358 A12 1.90212 0.00053 0.00261 -0.00124 0.00121 1.90333 A13 1.94268 0.00026 0.00179 -0.00078 0.00089 1.94357 A14 1.92544 -0.00054 -0.00060 -0.00680 -0.00746 1.91797 A15 1.82936 -0.00001 -0.00623 0.01297 0.00701 1.83637 A16 2.00396 0.00003 0.00155 -0.00396 -0.00235 2.00161 A17 2.16292 0.00012 0.00003 -0.00002 0.00007 2.16299 A18 2.11630 -0.00015 -0.00177 0.00394 0.00224 2.11855 A19 1.89182 0.00035 -0.00171 0.00657 0.00497 1.89679 A20 1.91582 0.00032 0.00623 -0.01150 -0.00522 1.91061 A21 1.91275 -0.00044 -0.00176 -0.00065 -0.00261 1.91013 A22 1.86590 -0.00008 -0.00047 0.00159 0.00108 1.86698 A23 1.93531 -0.00025 -0.00271 0.00414 0.00157 1.93687 A24 1.94116 0.00012 0.00042 -0.00008 0.00034 1.94150 A25 1.90911 0.00091 0.00203 -0.00163 0.00075 1.90986 A26 1.93196 -0.00056 0.00655 -0.01978 -0.01329 1.91867 A27 1.88279 -0.00009 -0.00672 0.01649 0.00969 1.89248 A28 1.93877 -0.00010 0.00235 -0.00337 -0.00099 1.93777 A29 1.93476 -0.00045 -0.00404 0.00473 0.00055 1.93531 A30 1.86545 0.00025 -0.00070 0.00415 0.00348 1.86893 A31 1.94241 -0.00032 0.00989 -0.02702 -0.01661 1.92580 A32 1.93379 -0.00025 0.00037 -0.00858 -0.00908 1.92470 A33 1.95214 -0.00049 0.00128 -0.01034 -0.01098 1.94116 A34 1.95840 -0.00022 -0.01099 0.02635 0.01478 1.97318 A35 1.85437 0.00175 0.00309 0.01978 0.02236 1.87673 A36 1.81798 -0.00041 -0.00491 0.00311 0.00156 1.81954 A37 1.89831 0.00043 -0.00093 0.00728 0.00694 1.90525 A38 1.89060 -0.00022 -0.00438 0.00729 0.00267 1.89327 A39 1.98130 0.00021 0.02392 -0.05468 -0.03143 1.94988 A40 1.97005 0.00002 -0.00103 0.00824 0.00749 1.97754 A41 1.82903 -0.00047 -0.00361 0.00219 -0.00134 1.82769 A42 1.89598 0.00004 -0.01375 0.02841 0.01475 1.91073 A43 1.90632 0.00292 -0.00129 0.01750 0.01177 1.91809 A44 2.24316 0.00007 0.00542 0.00360 -0.00773 2.23543 A45 2.12163 -0.00200 -0.00088 0.01700 -0.00109 2.12054 A46 1.91002 0.00056 0.00098 0.00697 0.00550 1.91552 A47 2.24635 0.00087 0.00032 -0.00371 -0.00245 2.24390 A48 2.12381 -0.00119 -0.00075 -0.00026 -0.00006 2.12375 A49 1.95440 -0.00255 -0.00378 -0.01803 -0.01749 1.93691 D1 -3.11824 0.00027 -0.00202 0.00833 0.00600 -3.11224 D2 1.01731 0.00008 0.00571 -0.00915 -0.00341 1.01390 D3 -1.01113 0.00109 0.00121 0.00364 0.00424 -1.00689 D4 0.03410 -0.00032 -0.01495 0.02102 0.00586 0.03996 D5 -2.11355 -0.00051 -0.00723 0.00353 -0.00355 -2.11709 D6 2.14120 0.00050 -0.01172 0.01632 0.00410 2.14531 D7 -0.00015 -0.00036 -0.00359 0.00142 -0.00234 -0.00249 D8 3.13836 -0.00034 0.00801 -0.01699 -0.00905 3.12931 D9 3.13040 0.00024 0.00973 -0.01162 -0.00221 3.12819 D10 -0.01428 0.00027 0.02133 -0.03003 -0.00892 -0.02319 D11 -0.99840 -0.00007 -0.01527 0.03908 0.02370 -0.97470 D12 -3.14027 -0.00020 -0.02421 0.05749 0.03313 -3.10715 D13 1.10758 -0.00014 -0.02293 0.05375 0.03069 1.13827 D14 3.12414 0.00008 -0.00971 0.02947 0.01975 -3.13930 D15 0.98227 -0.00004 -0.01865 0.04788 0.02917 1.01144 D16 -1.05307 0.00002 -0.01737 0.04413 0.02673 -1.02633 D17 1.00810 0.00022 -0.01885 0.05189 0.03333 1.04143 D18 -1.13377 0.00009 -0.02779 0.07030 0.04276 -1.09101 D19 3.11408 0.00015 -0.02651 0.06656 0.04032 -3.12879 D20 -3.07773 -0.00144 0.00325 -0.01592 -0.01262 -3.09035 D21 1.01352 -0.00073 0.01001 -0.02376 -0.01293 1.00059 D22 -1.00652 0.00023 0.01508 -0.01587 -0.00264 -1.00916 D23 -0.94128 -0.00090 0.00484 -0.01864 -0.01364 -0.95491 D24 -3.13321 -0.00019 0.01160 -0.02648 -0.01395 3.13603 D25 1.12994 0.00078 0.01667 -0.01859 -0.00366 1.12628 D26 1.19008 -0.00089 0.01043 -0.03074 -0.02037 1.16972 D27 -1.00185 -0.00018 0.01719 -0.03858 -0.02068 -1.02253 D28 -3.02189 0.00078 0.02226 -0.03068 -0.01039 -3.03228 D29 3.13114 -0.00024 0.00054 -0.00672 -0.00618 3.12496 D30 -0.00747 -0.00026 -0.01068 0.01116 0.00035 -0.00712 D31 -0.99333 -0.00008 0.00436 -0.01044 -0.00617 -0.99950 D32 2.15125 -0.00010 -0.00686 0.00744 0.00036 2.15161 D33 0.99164 -0.00004 -0.00046 0.00054 0.00026 0.99190 D34 -2.14696 -0.00006 -0.01168 0.01842 0.00679 -2.14018 D35 3.02146 0.00011 -0.01887 0.04809 0.02919 3.05066 D36 -1.22953 0.00039 -0.01697 0.04739 0.03042 -1.19911 D37 0.90717 0.00046 -0.01351 0.03938 0.02579 0.93297 D38 -1.09215 0.00021 -0.01622 0.04695 0.03068 -1.06147 D39 0.94004 0.00049 -0.01433 0.04625 0.03191 0.97195 D40 3.07675 0.00056 -0.01087 0.03824 0.02728 3.10403 D41 0.98925 -0.00031 -0.01970 0.04615 0.02641 1.01567 D42 3.02144 -0.00002 -0.01781 0.04544 0.02764 3.04908 D43 -1.12503 0.00004 -0.01434 0.03743 0.02301 -1.10202 D44 -0.89238 0.00013 0.01134 -0.01965 -0.00805 -0.90044 D45 -3.03956 -0.00002 0.01580 -0.03873 -0.02328 -3.06285 D46 1.13627 -0.00004 0.02117 -0.04461 -0.02367 1.11260 D47 -3.05308 -0.00008 0.01015 -0.01857 -0.00807 -3.06115 D48 1.08292 -0.00023 0.01461 -0.03765 -0.02330 1.05963 D49 -1.02443 -0.00026 0.01998 -0.04354 -0.02368 -1.04811 D50 1.13716 -0.00011 0.01189 -0.02163 -0.00928 1.12788 D51 -1.01002 -0.00026 0.01635 -0.04071 -0.02451 -1.03453 D52 -3.11738 -0.00028 0.02172 -0.04659 -0.02489 3.14091 D53 0.05815 -0.00048 0.01858 -0.05135 -0.03274 0.02541 D54 2.19596 -0.00063 0.02998 -0.07962 -0.04959 2.14637 D55 -2.01586 -0.00067 0.02799 -0.07353 -0.04552 -2.06138 D56 -2.02966 -0.00048 0.02344 -0.06167 -0.03821 -2.06787 D57 0.10815 -0.00063 0.03484 -0.08994 -0.05506 0.05309 D58 2.17951 -0.00067 0.03286 -0.08385 -0.05099 2.12852 D59 2.17970 -0.00029 0.02552 -0.06631 -0.04082 2.13887 D60 -1.96568 -0.00044 0.03692 -0.09458 -0.05767 -2.02335 D61 0.10568 -0.00048 0.03493 -0.08849 -0.05360 0.05208 D62 -0.08059 0.00056 -0.01474 0.02972 0.01443 -0.06616 D63 2.01810 0.00059 -0.02150 0.04916 0.02754 2.04564 D64 -2.20489 0.00035 -0.04052 0.08908 0.04854 -2.15636 D65 -2.26353 0.00134 -0.01975 0.05205 0.03222 -2.23131 D66 -0.16483 0.00137 -0.02651 0.07150 0.04532 -0.11951 D67 1.89536 0.00113 -0.04552 0.11141 0.06633 1.96168 D68 2.02125 -0.00039 -0.01590 0.01485 -0.00227 2.01898 D69 -2.16324 -0.00036 -0.02266 0.03429 0.01083 -2.15240 D70 -0.10305 -0.00060 -0.04168 0.07420 0.03184 -0.07121 D71 2.15677 0.00183 0.06432 -0.03653 0.02823 2.18499 D72 -0.81806 -0.00480 0.01441 -0.29944 -0.28347 -1.10152 D73 -2.00366 0.00228 0.07952 -0.06295 0.01573 -1.98793 D74 1.30469 -0.00435 0.02960 -0.32586 -0.29596 1.00874 D75 0.06730 0.00262 0.06618 -0.02279 0.04373 0.11103 D76 -2.90753 -0.00401 0.01627 -0.28570 -0.26796 3.10770 D77 -1.95994 -0.00162 -0.00398 -0.08359 -0.08839 -2.04833 D78 1.09838 0.00162 0.03140 -0.04183 -0.01092 1.08745 D79 0.10904 -0.00128 0.00602 -0.10272 -0.09732 0.01172 D80 -3.11583 0.00196 0.04140 -0.06097 -0.01985 -3.13568 D81 2.21892 -0.00150 -0.00350 -0.07738 -0.08160 2.13732 D82 -1.00595 0.00175 0.03188 -0.03563 -0.00413 -1.01008 D83 0.00006 -0.00357 -0.06660 -0.04310 -0.10973 -0.10967 D84 2.98865 0.00270 -0.02088 0.19658 0.17700 -3.11754 D85 -0.07090 0.00318 0.03759 0.09448 0.13138 0.06048 D86 -3.13613 0.00010 0.00518 0.05643 0.06036 -3.07577 Item Value Threshold Converged? Maximum Force 0.025239 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.399367 0.001800 NO RMS Displacement 0.042573 0.001200 NO Predicted change in Energy=-4.722797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655335 0.952765 -1.069112 2 6 0 0.770767 0.568349 -0.734191 3 6 0 0.364763 3.122436 -0.917030 4 6 0 -0.861592 2.271543 -1.164575 5 1 0 -1.430184 0.202894 -1.205329 6 1 0 -1.821631 2.719485 -1.408445 7 1 0 0.160839 4.191622 -1.020007 8 1 0 0.911535 -0.514995 -0.692642 9 6 0 0.922251 2.785447 0.495766 10 1 0 1.864061 3.331270 0.641627 11 1 0 0.223557 3.143989 1.258908 12 6 0 1.144930 1.248222 0.612164 13 1 0 2.187169 1.019641 0.869850 14 1 0 0.517332 0.821492 1.401715 15 6 0 1.683764 1.172628 -1.838572 16 1 0 2.729871 0.878854 -1.672504 17 6 0 1.490881 2.697173 -1.914694 18 1 0 2.398494 3.261289 -1.674629 19 6 0 1.280743 0.673763 -3.221807 20 6 0 1.092869 2.965926 -3.363887 21 8 0 1.035359 1.762198 -4.068268 22 8 0 1.300657 -0.442644 -3.634185 23 8 0 0.848699 4.003871 -3.883287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514501 0.000000 3 C 2.402333 2.592611 0.000000 4 C 1.338220 2.398061 1.513025 0.000000 5 H 1.086854 2.280287 3.439285 2.145756 0.000000 6 H 2.143990 3.435481 2.276878 1.087105 2.554940 7 H 3.340471 3.685351 1.093319 2.180130 4.298331 8 H 2.179708 1.093241 3.685134 3.336390 2.502370 9 C 2.880338 2.539934 1.555746 2.490568 3.885519 10 H 3.864100 3.274431 2.172767 3.437233 4.904083 11 H 3.315659 3.302394 2.180621 2.794993 4.178202 12 C 2.480915 1.553994 2.541609 2.868819 3.320723 13 H 3.441493 2.186964 3.306940 3.873124 4.249551 14 H 2.738133 2.165735 3.270199 3.254217 3.312426 15 C 2.472204 1.555112 2.527994 2.853195 3.322356 16 H 3.439356 2.194296 3.346362 3.885381 4.240428 17 C 2.892094 2.538512 1.563433 2.505587 3.906052 18 H 3.875798 3.284181 2.174695 3.444984 4.922682 19 C 2.908666 2.541539 3.485257 3.372641 3.411308 20 C 3.517816 3.573154 2.557684 3.023088 4.319666 21 O 3.536745 3.551247 3.497177 3.505608 4.087389 22 O 3.514636 3.116545 4.579151 4.259238 3.711273 23 O 4.414855 4.661082 3.132060 3.649308 5.178049 6 7 8 9 10 6 H 0.000000 7 H 2.499651 0.000000 8 H 4.294698 4.777338 0.000000 9 C 3.340548 2.203326 3.507897 0.000000 10 H 4.261619 2.530256 4.181068 1.098273 0.000000 11 H 3.387886 2.508968 4.203573 1.095040 1.762771 12 C 3.879170 3.506568 2.205884 1.557625 2.203884 13 H 4.914323 4.211773 2.534508 2.204092 2.345231 14 H 4.119482 4.165285 2.515537 2.200414 2.947948 15 C 3.855589 3.479034 2.181184 2.937723 3.292966 16 H 4.916688 4.242654 2.491845 3.406461 3.481260 17 C 3.351047 2.191541 3.485265 2.478194 2.660097 18 H 4.263081 2.510210 4.175603 2.667645 2.378141 19 C 4.134971 4.298540 2.818889 4.290463 4.725328 20 C 3.518351 2.804423 4.391497 3.867636 4.095407 21 O 4.019135 3.994845 4.073794 4.678700 5.033075 22 O 4.970076 5.441464 2.968050 5.255497 5.730830 23 O 3.860719 2.950725 5.532116 4.545995 4.685957 11 12 13 14 15 11 H 0.000000 12 C 2.204799 0.000000 13 H 2.918902 1.097685 0.000000 14 H 2.345355 1.095157 1.763660 0.000000 15 C 3.951310 2.510411 2.759052 3.461693 0.000000 16 H 4.472765 2.805028 2.603442 3.788066 1.099192 17 C 3.446375 2.933283 3.324547 3.932498 1.538583 18 H 3.653731 3.294432 3.397648 4.353765 2.213644 19 C 5.224602 3.879147 4.205103 4.688451 1.524674 20 C 4.707191 4.331536 4.786444 5.257453 2.427275 21 O 5.563018 4.709843 5.124751 5.574406 2.395740 22 O 6.161691 4.573265 4.817729 5.250898 2.445424 23 O 5.250939 5.281139 5.769700 6.178073 3.590840 16 17 18 19 20 16 H 0.000000 17 C 2.213603 0.000000 18 H 2.405371 1.095272 0.000000 19 C 2.131284 2.418035 3.215341 0.000000 20 C 3.145858 1.526697 2.155340 2.304234 0.000000 21 O 3.064532 2.391561 3.136068 1.400501 1.395858 22 O 2.763548 3.584869 4.331769 1.190301 3.425578 23 O 4.265219 2.448513 2.798475 3.422548 1.186054 21 22 23 21 O 0.000000 22 O 2.262773 0.000000 23 O 2.257023 4.476361 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 -0.985966 0.749598 1.425132 2 6 0 -1.108603 1.281821 0.012542 3 6 0 -1.010846 -1.303643 0.178222 4 6 0 -0.933960 -0.585072 1.507503 5 1 0 -0.955306 1.415239 2.283755 6 1 0 -0.835026 -1.131970 2.441801 7 1 0 -0.948646 -2.389979 0.284776 8 1 0 -1.118960 2.374477 -0.021660 9 6 0 -2.325462 -0.878833 -0.537088 10 1 0 -2.339678 -1.324672 -1.540696 11 1 0 -3.184582 -1.286461 0.005925 12 6 0 -2.393703 0.675276 -0.616360 13 1 0 -2.496618 1.012465 -1.655891 14 1 0 -3.261111 1.056506 -0.067146 15 6 0 0.109661 0.744716 -0.791028 16 1 0 0.098597 1.144924 -1.814714 17 6 0 0.142454 -0.792845 -0.745524 18 1 0 0.029923 -1.257999 -1.730709 19 6 0 1.425350 1.167442 -0.146904 20 6 0 1.516681 -1.134809 -0.175117 21 8 0 2.217125 0.039846 0.104138 22 8 0 1.847124 2.269994 0.005744 23 8 0 1.985473 -2.204143 0.033404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860900 0.8951291 0.6633442 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.5891298645 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.019844 0.002321 0.016813 Ang= -2.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756434415 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0091 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 0.000003413 -0.000952212 0.001772364 2 6 -0.001359848 -0.000592925 0.000653055 3 6 0.001275846 0.000574169 0.001245680 4 6 -0.000389994 0.001479179 -0.001710204 5 1 0.000465356 0.000197959 -0.000329771 6 1 0.000421654 0.000036666 0.000695185 7 1 0.000506417 -0.000295401 -0.000250324 8 1 0.000086420 0.000365938 0.000323096 9 6 -0.000140260 0.000409565 0.000584936 10 1 -0.000828667 -0.000662478 0.000795107 11 1 0.000143791 -0.000749373 -0.000302788 12 6 0.000189757 0.000183428 0.000212211 13 1 -0.000558208 0.000125381 -0.000341461 14 1 0.000867787 0.000524431 0.000128823 15 6 -0.003484998 -0.000324636 -0.000710558 16 1 -0.002030825 0.000520973 -0.000334886 17 6 -0.005165479 -0.000590587 -0.000566855 18 1 -0.000013421 0.000214399 -0.002403091 19 6 0.018568408 0.014797070 -0.003243685 20 6 0.006560692 -0.019075603 0.009356641 21 8 -0.004211300 -0.001968514 0.006726438 22 8 -0.006863881 -0.011744574 -0.003295783 23 8 -0.004042659 0.017527144 -0.009004127 ------------------------------------------------------------------- Cartesian Forces: Max 0.019075603 RMS 0.005119218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020114017 RMS 0.002105305 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= -1.18D-03 DEPred=-4.72D-03 R= 2.49D-01 Trust test= 2.49D-01 RLast= 6.27D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00379 0.00410 0.00920 0.01172 Eigenvalues --- 0.01439 0.01705 0.02042 0.02813 0.03164 Eigenvalues --- 0.03542 0.03955 0.04426 0.04610 0.04672 Eigenvalues --- 0.04887 0.04932 0.04996 0.05079 0.05389 Eigenvalues --- 0.05669 0.06507 0.07599 0.07761 0.07779 Eigenvalues --- 0.07871 0.08121 0.08704 0.09471 0.10233 Eigenvalues --- 0.12195 0.15472 0.15994 0.16001 0.18209 Eigenvalues --- 0.18559 0.20989 0.22415 0.23703 0.24343 Eigenvalues --- 0.24918 0.25376 0.25829 0.26211 0.26803 Eigenvalues --- 0.27429 0.28877 0.28938 0.29620 0.30534 Eigenvalues --- 0.36956 0.37225 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37264 0.37272 Eigenvalues --- 0.48867 0.68763 0.77576 RFO step: Lambda=-2.48465813D-03 EMin= 2.81628345D-03 Quartic linear search produced a step of -0.39606. Iteration 1 RMS(Cart)= 0.02071893 RMS(Int)= 0.00089002 Iteration 2 RMS(Cart)= 0.00079308 RMS(Int)= 0.00035455 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00035455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86199 -0.00047 0.00115 0.00049 0.00171 2.86370 R2 2.52887 0.00091 -0.00016 0.00338 0.00334 2.53221 R3 2.05386 -0.00043 -0.00069 -0.00073 -0.00142 2.05244 R4 2.06593 -0.00034 -0.00102 0.00020 -0.00082 2.06510 R5 2.93662 0.00029 0.00113 -0.00255 -0.00147 2.93515 R6 2.93874 0.00201 -0.00683 0.01557 0.00866 2.94739 R7 2.85920 -0.00044 -0.00018 -0.00104 -0.00119 2.85801 R8 2.06607 -0.00036 -0.00067 0.00006 -0.00062 2.06546 R9 2.93993 0.00055 0.00106 0.00196 0.00304 2.94298 R10 2.95446 0.00004 -0.00156 -0.00012 -0.00165 2.95281 R11 2.05433 -0.00051 -0.00060 -0.00051 -0.00112 2.05322 R12 2.07543 -0.00093 -0.00118 -0.00078 -0.00196 2.07347 R13 2.06933 -0.00055 -0.00095 -0.00039 -0.00134 2.06799 R14 2.94348 -0.00084 -0.00166 -0.00213 -0.00385 2.93963 R15 2.07432 -0.00064 -0.00105 -0.00044 -0.00149 2.07283 R16 2.06955 -0.00061 -0.00058 -0.00095 -0.00153 2.06802 R17 2.07717 -0.00212 -0.00080 -0.00302 -0.00382 2.07335 R18 2.90750 0.00039 0.00191 -0.00096 0.00088 2.90838 R19 2.88122 -0.00034 -0.00174 0.00283 0.00038 2.88159 R20 2.06976 -0.00043 0.00060 -0.00312 -0.00252 2.06724 R21 2.88504 -0.00281 -0.01510 0.01428 -0.00011 2.88493 R22 2.64656 -0.00479 -0.00896 -0.03232 -0.04167 2.60490 R23 2.24934 0.01204 0.00553 0.01612 0.02166 2.27100 R24 2.63779 -0.00215 -0.00423 -0.01363 -0.01744 2.62035 R25 2.24132 0.02011 -0.00140 0.05299 0.05159 2.29291 A1 1.99439 -0.00003 -0.00027 0.00201 0.00162 1.99602 A2 2.12223 -0.00009 0.00035 -0.00260 -0.00236 2.11987 A3 2.16651 0.00013 -0.00008 0.00086 0.00067 2.16718 A4 1.96187 0.00018 0.00152 0.00315 0.00463 1.96650 A5 1.88312 -0.00034 -0.00322 -0.00465 -0.00779 1.87532 A6 1.87250 0.00030 -0.00441 0.01881 0.01418 1.88669 A7 1.94938 -0.00017 -0.00194 -0.00137 -0.00332 1.94606 A8 1.91394 -0.00014 0.00219 -0.00009 0.00208 1.91602 A9 1.87959 0.00019 0.00590 -0.01594 -0.00998 1.86961 A10 1.96424 -0.00001 -0.00130 0.00371 0.00244 1.96668 A11 1.89358 -0.00021 0.00185 -0.00439 -0.00248 1.89110 A12 1.90333 -0.00002 -0.00048 -0.00663 -0.00722 1.89611 A13 1.94357 0.00011 -0.00035 0.00408 0.00367 1.94723 A14 1.91797 -0.00025 0.00296 -0.00905 -0.00609 1.91189 A15 1.83637 0.00042 -0.00277 0.01267 0.00994 1.84631 A16 2.00161 -0.00012 0.00093 -0.00213 -0.00133 2.00028 A17 2.16299 0.00032 -0.00003 0.00321 0.00313 2.16611 A18 2.11855 -0.00019 -0.00089 -0.00090 -0.00183 2.11671 A19 1.89679 0.00040 -0.00197 0.01050 0.00852 1.90530 A20 1.91061 0.00030 0.00207 -0.00093 0.00110 1.91171 A21 1.91013 -0.00008 0.00103 -0.00050 0.00062 1.91075 A22 1.86698 -0.00004 -0.00043 -0.00166 -0.00211 1.86487 A23 1.93687 -0.00040 -0.00062 -0.00465 -0.00534 1.93154 A24 1.94150 -0.00014 -0.00013 -0.00243 -0.00255 1.93895 A25 1.90986 0.00033 -0.00030 0.00273 0.00242 1.91228 A26 1.91867 -0.00008 0.00526 -0.00636 -0.00111 1.91756 A27 1.89248 0.00019 -0.00384 0.00669 0.00287 1.89535 A28 1.93777 -0.00007 0.00039 0.00354 0.00394 1.94171 A29 1.93531 -0.00032 -0.00022 -0.00511 -0.00529 1.93002 A30 1.86893 -0.00006 -0.00138 -0.00157 -0.00296 1.86596 A31 1.92580 -0.00019 0.00658 -0.00525 0.00126 1.92707 A32 1.92470 -0.00095 0.00360 -0.00613 -0.00252 1.92218 A33 1.94116 0.00212 0.00435 0.01062 0.01500 1.95616 A34 1.97318 0.00059 -0.00585 -0.00323 -0.00900 1.96417 A35 1.87673 -0.00126 -0.00886 0.01420 0.00529 1.88202 A36 1.81954 -0.00023 -0.00062 -0.00929 -0.00994 1.80960 A37 1.90525 0.00061 -0.00275 0.00692 0.00392 1.90917 A38 1.89327 -0.00034 -0.00106 0.00425 0.00346 1.89673 A39 1.94988 0.00091 0.01245 0.00674 0.01908 1.96896 A40 1.97754 0.00001 -0.00297 0.00383 0.00062 1.97815 A41 1.82769 -0.00049 0.00053 -0.00372 -0.00272 1.82497 A42 1.91073 -0.00066 -0.00584 -0.01801 -0.02407 1.88666 A43 1.91809 -0.00079 -0.00466 0.01351 0.00996 1.92805 A44 2.23543 0.00225 0.00306 -0.00258 0.00244 2.23787 A45 2.12054 -0.00072 0.00043 -0.00581 -0.00342 2.11711 A46 1.91552 -0.00031 -0.00218 -0.00059 -0.00217 1.91336 A47 2.24390 0.00036 0.00097 0.00795 0.00721 2.25111 A48 2.12375 -0.00005 0.00002 -0.00674 -0.00831 2.11544 A49 1.93691 0.00213 0.00693 0.00071 0.00831 1.94522 D1 -3.11224 -0.00011 -0.00238 0.01231 0.00994 -3.10229 D2 1.01390 0.00024 0.00135 0.01526 0.01662 1.03052 D3 -1.00689 0.00003 -0.00168 0.02658 0.02502 -0.98186 D4 0.03996 -0.00033 -0.00232 -0.01401 -0.01631 0.02365 D5 -2.11709 0.00001 0.00140 -0.01106 -0.00963 -2.12673 D6 2.14531 -0.00019 -0.00163 0.00026 -0.00123 2.14408 D7 -0.00249 -0.00033 0.00093 -0.02390 -0.02293 -0.02542 D8 3.12931 0.00006 0.00358 -0.00367 -0.00003 3.12928 D9 3.12819 -0.00010 0.00087 0.00316 0.00412 3.13231 D10 -0.02319 0.00029 0.00353 0.02339 0.02702 0.00382 D11 -0.97470 -0.00005 -0.00939 0.01319 0.00379 -0.97091 D12 -3.10715 -0.00013 -0.01312 0.01111 -0.00197 -3.10912 D13 1.13827 -0.00013 -0.01215 0.01269 0.00056 1.13882 D14 -3.13930 0.00007 -0.00782 0.01336 0.00552 -3.13378 D15 1.01144 -0.00001 -0.01155 0.01128 -0.00024 1.01119 D16 -1.02633 0.00000 -0.01059 0.01286 0.00229 -1.02405 D17 1.04143 0.00022 -0.01320 0.02464 0.01134 1.05278 D18 -1.09101 0.00014 -0.01693 0.02257 0.00558 -1.08544 D19 -3.12879 0.00015 -0.01597 0.02415 0.00811 -3.12068 D20 -3.09035 -0.00018 0.00500 -0.04733 -0.04243 -3.13278 D21 1.00059 -0.00012 0.00512 -0.03498 -0.02998 0.97062 D22 -1.00916 -0.00052 0.00105 -0.02619 -0.02511 -1.03427 D23 -0.95491 0.00014 0.00540 -0.03189 -0.02651 -0.98142 D24 3.13603 0.00020 0.00552 -0.01954 -0.01406 3.12197 D25 1.12628 -0.00019 0.00145 -0.01075 -0.00919 1.11708 D26 1.16972 -0.00003 0.00807 -0.04345 -0.03543 1.13428 D27 -1.02253 0.00003 0.00819 -0.03110 -0.02298 -1.04551 D28 -3.03228 -0.00037 0.00412 -0.02231 -0.01811 -3.05039 D29 3.12496 0.00006 0.00245 0.00611 0.00855 3.13351 D30 -0.00712 -0.00033 -0.00014 -0.01358 -0.01366 -0.02078 D31 -0.99950 0.00003 0.00244 0.01067 0.01310 -0.98640 D32 2.15161 -0.00035 -0.00014 -0.00901 -0.00912 2.14249 D33 0.99190 0.00040 -0.00010 0.01985 0.01974 1.01164 D34 -2.14018 0.00002 -0.00269 0.00016 -0.00247 -2.14265 D35 3.05066 0.00006 -0.01156 0.01876 0.00718 3.05783 D36 -1.19911 0.00040 -0.01205 0.02218 0.01010 -1.18901 D37 0.93297 0.00036 -0.01022 0.01825 0.00804 0.94101 D38 -1.06147 -0.00003 -0.01215 0.02312 0.01099 -1.05048 D39 0.97195 0.00031 -0.01264 0.02654 0.01391 0.98586 D40 3.10403 0.00027 -0.01081 0.02261 0.01185 3.11589 D41 1.01567 -0.00003 -0.01046 0.02203 0.01164 1.02731 D42 3.04908 0.00031 -0.01095 0.02545 0.01457 3.06365 D43 -1.10202 0.00027 -0.00911 0.02152 0.01251 -1.08951 D44 -0.90044 -0.00031 0.00319 -0.02741 -0.02438 -0.92482 D45 -3.06285 -0.00050 0.00922 -0.03928 -0.02991 -3.09275 D46 1.11260 -0.00002 0.00937 -0.02389 -0.01414 1.09846 D47 -3.06115 -0.00012 0.00320 -0.02167 -0.01872 -3.07987 D48 1.05963 -0.00030 0.00923 -0.03354 -0.02424 1.03538 D49 -1.04811 0.00018 0.00938 -0.01816 -0.00847 -1.05659 D50 1.12788 -0.00035 0.00368 -0.02906 -0.02557 1.10231 D51 -1.03453 -0.00053 0.00971 -0.04093 -0.03110 -1.06563 D52 3.14091 -0.00006 0.00986 -0.02555 -0.01533 3.12559 D53 0.02541 -0.00022 0.01297 -0.02337 -0.01041 0.01500 D54 2.14637 -0.00014 0.01964 -0.02722 -0.00759 2.13878 D55 -2.06138 -0.00046 0.01803 -0.03021 -0.01220 -2.07359 D56 -2.06787 -0.00041 0.01513 -0.03317 -0.01802 -2.08589 D57 0.05309 -0.00033 0.02181 -0.03702 -0.01521 0.03788 D58 2.12852 -0.00065 0.02020 -0.04002 -0.01981 2.10871 D59 2.13887 0.00001 0.01617 -0.02644 -0.01026 2.12861 D60 -2.02335 0.00009 0.02284 -0.03030 -0.00745 -2.03080 D61 0.05208 -0.00023 0.02123 -0.03329 -0.01206 0.04003 D62 -0.06616 0.00026 -0.00571 0.03599 0.03040 -0.03577 D63 2.04564 0.00026 -0.01091 0.04888 0.03804 2.08368 D64 -2.15636 -0.00085 -0.01922 0.02667 0.00751 -2.14885 D65 -2.23131 0.00080 -0.01276 0.04992 0.03717 -2.19414 D66 -0.11951 0.00080 -0.01795 0.06281 0.04482 -0.07469 D67 1.96168 -0.00031 -0.02627 0.04060 0.01428 1.97596 D68 2.01898 0.00214 0.00090 0.04016 0.04115 2.06013 D69 -2.15240 0.00215 -0.00429 0.05305 0.04879 -2.10361 D70 -0.07121 0.00104 -0.01261 0.03084 0.01826 -0.05295 D71 2.18499 -0.00251 -0.01118 -0.02069 -0.03228 2.15272 D72 -1.10152 0.00314 0.11227 0.01936 0.13148 -0.97005 D73 -1.98793 -0.00227 -0.00623 -0.01166 -0.01801 -2.00594 D74 1.00874 0.00337 0.11722 0.02840 0.14574 1.15448 D75 0.11103 -0.00231 -0.01732 -0.01337 -0.03096 0.08007 D76 3.10770 0.00333 0.10613 0.02669 0.13280 -3.04269 D77 -2.04833 -0.00036 0.03501 -0.04742 -0.01228 -2.06060 D78 1.08745 -0.00079 0.00433 0.07646 0.08109 1.16854 D79 0.01172 0.00054 0.03854 -0.03793 0.00066 0.01239 D80 -3.13568 0.00011 0.00786 0.08595 0.09403 -3.04165 D81 2.13732 -0.00008 0.03232 -0.04506 -0.01250 2.12482 D82 -1.01008 -0.00050 0.00164 0.07882 0.08086 -0.92922 D83 -0.10967 0.00267 0.04346 -0.01114 0.03256 -0.07710 D84 -3.11754 -0.00283 -0.07010 -0.04827 -0.11847 3.04718 D85 0.06048 -0.00194 -0.05203 0.03105 -0.02069 0.03979 D86 -3.07577 -0.00154 -0.02391 -0.08283 -0.10559 3.10182 Item Value Threshold Converged? Maximum Force 0.020114 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.114253 0.001800 NO RMS Displacement 0.020748 0.001200 NO Predicted change in Energy=-2.195773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661811 0.954253 -1.054062 2 6 0 0.768598 0.566086 -0.738299 3 6 0 0.360595 3.123227 -0.909456 4 6 0 -0.865906 2.274404 -1.159514 5 1 0 -1.434985 0.204379 -1.193738 6 1 0 -1.826497 2.725769 -1.391998 7 1 0 0.160771 4.192958 -1.011348 8 1 0 0.912031 -0.516489 -0.697307 9 6 0 0.916979 2.776771 0.503261 10 1 0 1.855581 3.321745 0.664360 11 1 0 0.214440 3.122046 1.267973 12 6 0 1.148317 1.242024 0.607582 13 1 0 2.191374 1.013311 0.858380 14 1 0 0.528652 0.812598 1.400807 15 6 0 1.690802 1.179494 -1.836438 16 1 0 2.738506 0.913223 -1.648837 17 6 0 1.474734 2.700985 -1.920398 18 1 0 2.378451 3.279474 -1.707449 19 6 0 1.326303 0.685839 -3.232390 20 6 0 1.081678 2.953255 -3.373839 21 8 0 1.048258 1.750367 -4.062813 22 8 0 1.250478 -0.447841 -3.623865 23 8 0 0.902450 4.009340 -3.943747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515404 0.000000 3 C 2.402223 2.595137 0.000000 4 C 1.339989 2.401536 1.512394 0.000000 5 H 1.086103 2.279043 3.438691 2.147096 0.000000 6 H 2.146850 3.438906 2.274685 1.086515 2.559296 7 H 3.341807 3.687575 1.092994 2.181026 4.299822 8 H 2.183423 1.092805 3.687360 3.341224 2.504911 9 C 2.870435 2.539806 1.557358 2.489150 3.876691 10 H 3.859437 3.277597 2.179746 3.439467 4.898808 11 H 3.295297 3.296232 2.182328 2.788967 4.158533 12 C 2.473951 1.553214 2.541817 2.871503 3.315856 13 H 3.435343 2.184876 3.305865 3.874172 4.244530 14 H 2.731968 2.166592 3.271783 3.261428 3.310206 15 C 2.489504 1.559692 2.531175 2.862483 3.336833 16 H 3.452187 2.197753 3.329454 3.883817 4.257652 17 C 2.892478 2.540428 1.562561 2.497902 3.902248 18 H 3.882880 3.300508 2.175534 3.440385 4.925688 19 C 2.961378 2.558489 3.502782 3.409712 3.465923 20 C 3.523795 3.569688 2.573332 3.026080 4.317726 21 O 3.551157 3.540215 3.507319 3.516786 4.097336 22 O 3.496656 3.096247 4.573012 4.238245 3.680030 23 O 4.486730 4.706252 3.207137 3.726801 5.244414 6 7 8 9 10 6 H 0.000000 7 H 2.499355 0.000000 8 H 4.300509 4.779321 0.000000 9 C 3.334856 2.207142 3.505274 0.000000 10 H 4.259284 2.537596 4.180486 1.097235 0.000000 11 H 3.376078 2.518936 4.193792 1.094331 1.759992 12 C 3.879347 3.507733 2.202483 1.555586 2.197427 13 H 4.913248 4.210628 2.529262 2.204537 2.340784 14 H 4.123919 4.169012 2.513073 2.194165 2.932390 15 C 3.867801 3.478898 2.186428 2.936713 3.297026 16 H 4.918388 4.219926 2.507089 3.379689 3.454188 17 C 3.343344 2.186059 3.487796 2.488163 2.685398 18 H 4.252962 2.497421 4.192865 2.697378 2.429128 19 C 4.181927 4.311772 2.836170 4.300538 4.734216 20 C 3.526603 2.822463 4.385400 3.884608 4.128168 21 O 4.043375 4.008157 4.060027 4.681855 5.046500 22 O 4.951849 5.435966 2.946863 5.248095 5.741498 23 O 3.950460 3.030308 5.569793 4.614685 4.755618 11 12 13 14 15 11 H 0.000000 12 C 2.200619 0.000000 13 H 2.919383 1.096895 0.000000 14 H 2.334507 1.094348 1.760442 0.000000 15 C 3.948483 2.504283 2.745948 3.459041 0.000000 16 H 4.444951 2.779971 2.568172 3.767481 1.097168 17 C 3.454177 2.936970 3.329177 3.935921 1.539047 18 H 3.682508 3.320211 3.428407 4.378184 2.213462 19 C 5.236851 3.884122 4.194041 4.703067 1.524873 20 C 4.725147 4.334105 4.786072 5.261701 2.425049 21 O 5.567228 4.699043 5.105693 5.567813 2.386525 22 O 6.143903 4.557545 4.807365 5.230399 2.457030 23 O 5.331292 5.332268 5.804992 6.238841 3.615283 16 17 18 19 20 16 H 0.000000 17 C 2.206118 0.000000 18 H 2.394206 1.093938 0.000000 19 C 2.133930 2.409184 3.187382 0.000000 20 C 3.143635 1.526639 2.136561 2.284957 0.000000 21 O 3.063498 2.382330 3.107301 1.378452 1.386630 22 O 2.822668 3.587087 4.340259 1.201762 3.414449 23 O 4.268917 2.476539 2.777104 3.425104 1.213356 21 22 23 21 O 0.000000 22 O 2.250707 0.000000 23 O 2.266804 4.482177 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 -1.022883 0.747015 1.417500 2 6 0 -1.127154 1.266228 -0.002357 3 6 0 -1.003763 -1.318714 0.191502 4 6 0 -0.941315 -0.587029 1.513649 5 1 0 -1.002460 1.422292 2.267914 6 1 0 -0.850033 -1.125765 2.452769 7 1 0 -0.926464 -2.402968 0.305752 8 1 0 -1.152572 2.357656 -0.050952 9 6 0 -2.321268 -0.911801 -0.532353 10 1 0 -2.339699 -1.367811 -1.530170 11 1 0 -3.179005 -1.313447 0.015851 12 6 0 -2.398893 0.638412 -0.635603 13 1 0 -2.494949 0.963076 -1.678937 14 1 0 -3.276912 1.015996 -0.102583 15 6 0 0.097931 0.730522 -0.805367 16 1 0 0.064861 1.092505 -1.840573 17 6 0 0.157587 -0.804938 -0.718937 18 1 0 0.082929 -1.297084 -1.693062 19 6 0 1.422434 1.177803 -0.196378 20 6 0 1.538857 -1.103523 -0.141386 21 8 0 2.208821 0.085795 0.102361 22 8 0 1.792283 2.296719 0.039144 23 8 0 2.082035 -2.176052 0.022541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869436 0.8872041 0.6594676 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.2394246924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.003009 0.001781 -0.008934 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757052895 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0093 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 0.001423557 0.000510064 -0.002398985 2 6 -0.000863277 0.000111169 0.000110524 3 6 0.001410108 0.000315540 0.000160662 4 6 -0.000407671 -0.000588495 0.000972224 5 1 0.000017647 0.000001757 -0.000038104 6 1 -0.000022567 -0.000173251 0.000338531 7 1 0.000054015 -0.000082638 0.000260361 8 1 -0.000166232 0.000217388 -0.000235686 9 6 0.000793284 0.000669260 -0.000548150 10 1 -0.000384184 0.000254174 0.000077862 11 1 -0.000377262 -0.000310069 -0.000457292 12 6 0.000077299 -0.000348884 0.000850318 13 1 0.000087068 0.000454475 -0.000268224 14 1 0.000414736 -0.000235379 0.000178527 15 6 -0.001151031 0.000916682 -0.003105379 16 1 -0.000966843 -0.000322209 0.000917383 17 6 -0.005626090 0.001709962 -0.000288829 18 1 0.000782319 0.000580000 -0.001146564 19 6 -0.000919474 -0.012938817 0.002331863 20 6 0.008161227 0.022397098 -0.011938075 21 8 -0.003750795 0.004553655 -0.001905459 22 8 0.001850777 0.004842932 0.001703680 23 8 -0.000436608 -0.022534414 0.014428811 ------------------------------------------------------------------- Cartesian Forces: Max 0.022534414 RMS 0.005015392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026327448 RMS 0.002290312 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 9 10 11 DE= -6.18D-04 DEPred=-2.20D-03 R= 2.82D-01 Trust test= 2.82D-01 RLast= 3.79D-01 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00324 0.00409 0.00922 0.01378 Eigenvalues --- 0.01667 0.01862 0.02035 0.02802 0.03354 Eigenvalues --- 0.03807 0.03921 0.04454 0.04615 0.04674 Eigenvalues --- 0.04887 0.04934 0.04992 0.05079 0.05441 Eigenvalues --- 0.05742 0.06485 0.07614 0.07781 0.07800 Eigenvalues --- 0.08061 0.08158 0.08820 0.09417 0.10312 Eigenvalues --- 0.12226 0.15548 0.15998 0.16011 0.18488 Eigenvalues --- 0.18990 0.21700 0.22523 0.23853 0.24427 Eigenvalues --- 0.25140 0.25526 0.25903 0.26653 0.26830 Eigenvalues --- 0.27660 0.28923 0.29069 0.29578 0.31349 Eigenvalues --- 0.36929 0.37219 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37259 0.37288 Eigenvalues --- 0.48838 0.72802 0.93333 RFO step: Lambda=-9.76939518D-04 EMin= 2.73441611D-03 Quartic linear search produced a step of -0.41614. Iteration 1 RMS(Cart)= 0.02963772 RMS(Int)= 0.00085279 Iteration 2 RMS(Cart)= 0.00081763 RMS(Int)= 0.00029067 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00029067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86370 -0.00094 -0.00071 -0.00103 -0.00173 2.86197 R2 2.53221 -0.00049 -0.00139 0.00052 -0.00090 2.53131 R3 2.05244 -0.00001 0.00059 -0.00042 0.00017 2.05261 R4 2.06510 -0.00025 0.00034 -0.00069 -0.00034 2.06476 R5 2.93515 0.00075 0.00061 0.00083 0.00145 2.93659 R6 2.94739 -0.00139 -0.00360 0.00014 -0.00352 2.94387 R7 2.85801 0.00040 0.00050 -0.00096 -0.00050 2.85751 R8 2.06546 -0.00011 0.00026 -0.00069 -0.00043 2.06503 R9 2.94298 -0.00085 -0.00127 -0.00193 -0.00312 2.93986 R10 2.95281 -0.00076 0.00069 0.00104 0.00173 2.95454 R11 2.05322 -0.00012 0.00046 -0.00075 -0.00029 2.05293 R12 2.07347 -0.00019 0.00082 -0.00118 -0.00036 2.07311 R13 2.06799 -0.00018 0.00056 -0.00073 -0.00017 2.06781 R14 2.93963 0.00019 0.00160 -0.00031 0.00140 2.94103 R15 2.07283 -0.00007 0.00062 -0.00072 -0.00010 2.07274 R16 2.06802 -0.00001 0.00064 -0.00078 -0.00014 2.06788 R17 2.07335 -0.00069 0.00159 -0.00291 -0.00132 2.07203 R18 2.90838 0.00139 -0.00037 -0.00131 -0.00184 2.90653 R19 2.88159 -0.00089 -0.00016 -0.00176 -0.00244 2.87915 R20 2.06724 0.00073 0.00105 0.00050 0.00155 2.06880 R21 2.88493 -0.00398 0.00005 -0.01149 -0.01096 2.87397 R22 2.60490 0.00561 0.01734 0.00164 0.01876 2.62366 R23 2.27100 -0.00524 -0.00901 0.00323 -0.00578 2.26522 R24 2.62035 0.00068 0.00726 -0.00046 0.00716 2.62751 R25 2.29291 -0.02633 -0.02147 -0.00489 -0.02636 2.26655 A1 1.99602 0.00014 -0.00068 0.00242 0.00171 1.99773 A2 2.11987 -0.00007 0.00098 -0.00133 -0.00035 2.11952 A3 2.16718 -0.00007 -0.00028 -0.00098 -0.00126 2.16593 A4 1.96650 0.00012 -0.00193 0.00104 -0.00092 1.96558 A5 1.87532 0.00046 0.00324 0.00879 0.01199 1.88731 A6 1.88669 -0.00045 -0.00590 0.00362 -0.00220 1.88449 A7 1.94606 -0.00006 0.00138 -0.00084 0.00058 1.94665 A8 1.91602 -0.00022 -0.00087 -0.00142 -0.00224 1.91379 A9 1.86961 0.00016 0.00415 -0.01157 -0.00752 1.86209 A10 1.96668 0.00015 -0.00101 0.00103 0.00002 1.96670 A11 1.89110 0.00015 0.00103 -0.00571 -0.00475 1.88635 A12 1.89611 -0.00047 0.00301 -0.00521 -0.00213 1.89398 A13 1.94723 -0.00034 -0.00153 -0.00010 -0.00159 1.94564 A14 1.91189 0.00016 0.00253 -0.00079 0.00174 1.91363 A15 1.84631 0.00034 -0.00414 0.01125 0.00707 1.85338 A16 2.00028 0.00009 0.00055 -0.00248 -0.00199 1.99830 A17 2.16611 -0.00019 -0.00130 0.00123 -0.00004 2.16608 A18 2.11671 0.00010 0.00076 0.00130 0.00210 2.11881 A19 1.90530 -0.00020 -0.00354 0.00546 0.00192 1.90722 A20 1.91171 -0.00017 -0.00046 -0.00497 -0.00544 1.90627 A21 1.91075 0.00016 -0.00026 0.00025 -0.00005 1.91071 A22 1.86487 0.00010 0.00088 0.00070 0.00159 1.86647 A23 1.93154 0.00033 0.00222 0.00222 0.00445 1.93599 A24 1.93895 -0.00022 0.00106 -0.00356 -0.00251 1.93644 A25 1.91228 -0.00026 -0.00101 -0.00014 -0.00128 1.91101 A26 1.91756 0.00026 0.00046 -0.00537 -0.00491 1.91265 A27 1.89535 0.00001 -0.00119 0.00725 0.00608 1.90143 A28 1.94171 -0.00015 -0.00164 -0.00402 -0.00563 1.93607 A29 1.93002 0.00021 0.00220 0.00296 0.00517 1.93518 A30 1.86596 -0.00005 0.00123 -0.00045 0.00079 1.86675 A31 1.92707 -0.00021 -0.00053 -0.01164 -0.01221 1.91486 A32 1.92218 0.00005 0.00105 -0.00410 -0.00295 1.91923 A33 1.95616 -0.00124 -0.00624 0.00694 0.00113 1.95728 A34 1.96417 -0.00024 0.00375 0.00438 0.00820 1.97237 A35 1.88202 0.00008 -0.00220 -0.00135 -0.00357 1.87845 A36 1.80960 0.00163 0.00413 0.00733 0.01085 1.82046 A37 1.90917 -0.00033 -0.00163 0.00462 0.00299 1.91215 A38 1.89673 0.00025 -0.00144 0.00495 0.00346 1.90019 A39 1.96896 0.00045 -0.00794 -0.00738 -0.01535 1.95361 A40 1.97815 0.00034 -0.00026 0.00098 0.00069 1.97884 A41 1.82497 0.00008 0.00113 -0.00179 -0.00061 1.82436 A42 1.88666 -0.00078 0.01001 -0.00198 0.00815 1.89481 A43 1.92805 -0.00266 -0.00414 -0.00641 -0.01024 1.91781 A44 2.23787 0.00085 -0.00101 0.00463 0.00576 2.24363 A45 2.11711 0.00182 0.00143 0.00106 0.00463 2.12174 A46 1.91336 0.00107 0.00090 0.00278 0.00330 1.91665 A47 2.25111 -0.00167 -0.00300 -0.00029 -0.00411 2.24700 A48 2.11544 0.00086 0.00346 0.00145 0.00409 2.11953 A49 1.94522 -0.00010 -0.00346 0.00383 -0.00020 1.94502 D1 -3.10229 -0.00045 -0.00414 -0.00956 -0.01366 -3.11596 D2 1.03052 -0.00076 -0.00692 -0.01537 -0.02234 1.00818 D3 -0.98186 -0.00096 -0.01041 -0.00819 -0.01857 -1.00043 D4 0.02365 0.00018 0.00679 -0.00188 0.00494 0.02859 D5 -2.12673 -0.00014 0.00401 -0.00769 -0.00373 -2.13046 D6 2.14408 -0.00033 0.00051 -0.00050 0.00004 2.14412 D7 -0.02542 0.00058 0.00954 0.01353 0.02307 -0.00235 D8 3.12928 0.00050 0.00001 0.01009 0.01011 3.13939 D9 3.13231 -0.00006 -0.00171 0.00560 0.00389 3.13620 D10 0.00382 -0.00014 -0.01124 0.00216 -0.00907 -0.00525 D11 -0.97091 0.00027 -0.00158 0.02146 0.01994 -0.95097 D12 -3.10912 0.00046 0.00082 0.03007 0.03093 -3.07819 D13 1.13882 0.00038 -0.00023 0.02945 0.02925 1.16808 D14 -3.13378 -0.00015 -0.00230 0.01467 0.01239 -3.12139 D15 1.01119 0.00004 0.00010 0.02328 0.02338 1.03458 D16 -1.02405 -0.00004 -0.00095 0.02266 0.02171 -1.00234 D17 1.05278 0.00005 -0.00472 0.02423 0.01952 1.07229 D18 -1.08544 0.00025 -0.00232 0.03285 0.03051 -1.05493 D19 -3.12068 0.00016 -0.00337 0.03222 0.02883 -3.09185 D20 -3.13278 0.00015 0.01766 -0.02383 -0.00612 -3.13890 D21 0.97062 0.00057 0.01247 -0.01830 -0.00596 0.96466 D22 -1.03427 -0.00072 0.01045 -0.02891 -0.01817 -1.05244 D23 -0.98142 -0.00013 0.01103 -0.02111 -0.01006 -0.99148 D24 3.12197 0.00029 0.00585 -0.01558 -0.00989 3.11208 D25 1.11708 -0.00101 0.00383 -0.02618 -0.02210 1.09498 D26 1.13428 -0.00024 0.01474 -0.02997 -0.01515 1.11913 D27 -1.04551 0.00018 0.00956 -0.02444 -0.01499 -1.06049 D28 -3.05039 -0.00111 0.00754 -0.03505 -0.02720 -3.07759 D29 3.13351 -0.00008 -0.00356 -0.01030 -0.01383 3.11968 D30 -0.02078 0.00000 0.00569 -0.00697 -0.00127 -0.02206 D31 -0.98640 -0.00029 -0.00545 -0.01389 -0.01929 -1.00569 D32 2.14249 -0.00022 0.00379 -0.01056 -0.00673 2.13576 D33 1.01164 -0.00006 -0.00822 -0.00634 -0.01456 0.99708 D34 -2.14265 0.00002 0.00103 -0.00300 -0.00200 -2.14465 D35 3.05783 0.00003 -0.00299 0.02645 0.02347 3.08130 D36 -1.18901 -0.00006 -0.00420 0.02759 0.02339 -1.16562 D37 0.94101 -0.00035 -0.00335 0.02016 0.01681 0.95782 D38 -1.05048 0.00011 -0.00457 0.02363 0.01907 -1.03141 D39 0.98586 0.00001 -0.00579 0.02478 0.01900 1.00486 D40 3.11589 -0.00027 -0.00493 0.01735 0.01241 3.12830 D41 1.02731 0.00033 -0.00484 0.02948 0.02462 1.05193 D42 3.06365 0.00023 -0.00606 0.03062 0.02455 3.08819 D43 -1.08951 -0.00005 -0.00521 0.02319 0.01796 -1.07155 D44 -0.92482 0.00003 0.01015 -0.01980 -0.00966 -0.93448 D45 -3.09275 -0.00035 0.01245 -0.02725 -0.01475 -3.10751 D46 1.09846 0.00018 0.00588 -0.02346 -0.01761 1.08085 D47 -3.07987 0.00004 0.00779 -0.01719 -0.00941 -3.08927 D48 1.03538 -0.00034 0.01009 -0.02464 -0.01450 1.02088 D49 -1.05659 0.00020 0.00353 -0.02085 -0.01736 -1.07394 D50 1.10231 0.00016 0.01064 -0.02314 -0.01256 1.08974 D51 -1.06563 -0.00022 0.01294 -0.03058 -0.01766 -1.08329 D52 3.12559 0.00031 0.00638 -0.02680 -0.02051 3.10508 D53 0.01500 -0.00006 0.00433 -0.02370 -0.01935 -0.00435 D54 2.13878 -0.00002 0.00316 -0.03320 -0.03002 2.10876 D55 -2.07359 -0.00004 0.00508 -0.03441 -0.02932 -2.10290 D56 -2.08589 -0.00013 0.00750 -0.03202 -0.02453 -2.11042 D57 0.03788 -0.00008 0.00633 -0.04153 -0.03520 0.00268 D58 2.10871 -0.00011 0.00825 -0.04274 -0.03450 2.07421 D59 2.12861 -0.00032 0.00427 -0.03205 -0.02778 2.10084 D60 -2.03080 -0.00027 0.00310 -0.04155 -0.03845 -2.06925 D61 0.04003 -0.00030 0.00502 -0.04277 -0.03774 0.00228 D62 -0.03577 -0.00002 -0.01265 0.02713 0.01456 -0.02121 D63 2.08368 0.00029 -0.01583 0.03747 0.02164 2.10532 D64 -2.14885 -0.00042 -0.00312 0.03447 0.03145 -2.11740 D65 -2.19414 0.00039 -0.01547 0.04215 0.02675 -2.16738 D66 -0.07469 0.00070 -0.01865 0.05249 0.03383 -0.04086 D67 1.97596 -0.00001 -0.00594 0.04949 0.04365 2.01961 D68 2.06013 -0.00054 -0.01712 0.03740 0.02057 2.08070 D69 -2.10361 -0.00022 -0.02030 0.04773 0.02765 -2.07596 D70 -0.05295 -0.00094 -0.00760 0.04473 0.03746 -0.01549 D71 2.15272 0.00047 0.01343 -0.06213 -0.04861 2.10411 D72 -0.97005 -0.00001 -0.05471 -0.01779 -0.07261 -1.04266 D73 -2.00594 -0.00053 0.00750 -0.07322 -0.06550 -2.07144 D74 1.15448 -0.00100 -0.06065 -0.02888 -0.08950 1.06498 D75 0.08007 0.00006 0.01288 -0.06510 -0.05218 0.02789 D76 -3.04269 -0.00041 -0.05526 -0.02076 -0.07619 -3.11888 D77 -2.06060 0.00141 0.00511 -0.01403 -0.00871 -2.06932 D78 1.16854 -0.00217 -0.03374 -0.06652 -0.10024 1.06830 D79 0.01239 0.00130 -0.00028 -0.01346 -0.01349 -0.00111 D80 -3.04165 -0.00228 -0.03913 -0.06595 -0.10502 3.13651 D81 2.12482 0.00135 0.00520 -0.01428 -0.00892 2.11590 D82 -0.92922 -0.00223 -0.03365 -0.06677 -0.10045 -1.02967 D83 -0.07710 0.00082 -0.01355 0.06054 0.04680 -0.03030 D84 3.04718 0.00125 0.04930 0.01982 0.06886 3.11604 D85 0.03979 -0.00131 0.00861 -0.02859 -0.02018 0.01961 D86 3.10182 0.00179 0.04394 0.01900 0.06301 -3.11836 Item Value Threshold Converged? Maximum Force 0.026327 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.214275 0.001800 NO RMS Displacement 0.029630 0.001200 NO Predicted change in Energy=-1.120078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666108 0.976959 -1.074758 2 6 0 0.755317 0.571810 -0.744481 3 6 0 0.376595 3.132312 -0.908633 4 6 0 -0.860097 2.299548 -1.160896 5 1 0 -1.446681 0.236142 -1.222111 6 1 0 -1.816097 2.761292 -1.391196 7 1 0 0.190101 4.204479 -1.007717 8 1 0 0.885289 -0.512402 -0.706854 9 6 0 0.917890 2.776651 0.505838 10 1 0 1.851143 3.324831 0.684846 11 1 0 0.200831 3.112748 1.260971 12 6 0 1.148390 1.240498 0.602070 13 1 0 2.196915 1.015297 0.832171 14 1 0 0.544949 0.805116 1.404403 15 6 0 1.692265 1.174305 -1.833503 16 1 0 2.731497 0.895245 -1.622853 17 6 0 1.484407 2.695705 -1.921838 18 1 0 2.394130 3.270806 -1.721440 19 6 0 1.351895 0.666219 -3.228956 20 6 0 1.064525 2.940350 -3.362947 21 8 0 1.024809 1.734226 -4.053564 22 8 0 1.348775 -0.462368 -3.632901 23 8 0 0.789061 3.977450 -3.898785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514490 0.000000 3 C 2.400078 2.593559 0.000000 4 C 1.339512 2.401675 1.512130 0.000000 5 H 1.086193 2.278069 3.436627 2.146036 0.000000 6 H 2.146265 3.438640 2.275615 1.086362 2.557624 7 H 3.339831 3.685790 1.092767 2.180628 4.297990 8 H 2.181830 1.092623 3.685570 3.340597 2.502776 9 C 2.871625 2.539893 1.555707 2.483318 3.877008 10 H 3.865910 3.289823 2.179571 3.436392 4.904296 11 H 3.281587 3.284153 2.176800 2.766280 4.141841 12 C 2.484675 1.553979 2.541034 2.874657 3.327275 13 H 3.440167 2.181907 3.290246 3.868713 4.254756 14 H 2.764494 2.171725 3.285471 3.284545 3.344980 15 C 2.485269 1.557831 2.533804 2.869341 3.332706 16 H 3.442499 2.186648 3.325679 3.883943 4.248785 17 C 2.880338 2.535482 1.563476 2.496532 3.889774 18 H 3.878787 3.305259 2.179515 3.442026 4.920401 19 C 2.968074 2.556841 3.523737 3.440573 3.470507 20 C 3.476464 3.544285 2.556121 2.993965 4.266389 21 O 3.507982 3.517651 3.502202 3.498569 4.045942 22 O 3.560268 3.124849 4.613946 4.314870 3.756913 23 O 4.369850 4.642107 3.134549 3.609863 5.114735 6 7 8 9 10 6 H 0.000000 7 H 2.500935 0.000000 8 H 4.299173 4.777319 0.000000 9 C 3.327711 2.204364 3.505647 0.000000 10 H 4.251609 2.529350 4.194528 1.097044 0.000000 11 H 3.350450 2.517725 4.181212 1.094240 1.760804 12 C 3.882539 3.506411 2.203444 1.556329 2.201172 13 H 4.908781 4.193253 2.534330 2.201084 2.339917 14 H 4.149282 4.183289 2.511791 2.198512 2.927946 15 C 3.875921 3.481432 2.183009 2.939335 3.315431 16 H 4.921017 4.217596 2.495798 3.370488 3.464590 17 C 3.343533 2.187977 3.482395 2.494214 2.706491 18 H 4.253784 2.497777 4.197458 2.717396 2.467380 19 C 4.219344 4.336237 2.822741 4.311726 4.757658 20 C 3.495404 2.812427 4.359869 3.875023 4.141403 21 O 4.026638 4.009497 4.033271 4.678273 5.066101 22 O 5.043177 5.478464 2.962950 5.273146 5.765257 23 O 3.814956 2.961177 5.509670 4.567190 4.750116 11 12 13 14 15 11 H 0.000000 12 C 2.199395 0.000000 13 H 2.927033 1.096844 0.000000 14 H 2.337553 1.094274 1.760857 0.000000 15 C 3.944326 2.496437 2.717678 3.454948 0.000000 16 H 4.431482 2.752401 2.515419 3.735424 1.096472 17 C 3.457133 2.932686 3.303937 3.939643 1.538072 18 H 3.705445 3.327570 3.412791 4.389760 2.213705 19 C 5.241174 3.879172 4.162772 4.705154 1.523579 20 C 4.707050 4.314846 4.752595 5.249459 2.419126 21 O 5.551896 4.683372 5.075539 5.557240 2.384886 22 O 6.168405 4.568904 4.779090 5.256147 2.456525 23 O 5.264676 5.279936 5.756592 6.184424 3.597053 16 17 18 19 20 16 H 0.000000 17 C 2.210493 0.000000 18 H 2.401422 1.094759 0.000000 19 C 2.129630 2.417629 3.184766 0.000000 20 C 3.160566 1.520839 2.138130 2.296129 0.000000 21 O 3.086264 2.383260 3.110454 1.388381 1.390419 22 O 2.792011 3.594378 4.322389 1.198703 3.425225 23 O 4.295686 2.456563 2.795788 3.424865 1.199408 21 22 23 21 O 0.000000 22 O 2.259853 0.000000 23 O 2.260882 4.482852 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 -0.967327 0.695485 1.455836 2 6 0 -1.074404 1.293289 0.068449 3 6 0 -1.045571 -1.299518 0.123840 4 6 0 -0.950863 -0.643650 1.483033 5 1 0 -0.912707 1.323235 2.340575 6 1 0 -0.876558 -1.233612 2.392212 7 1 0 -1.007554 -2.390245 0.178682 8 1 0 -1.059517 2.385757 0.079296 9 6 0 -2.354522 -0.808814 -0.558861 10 1 0 -2.412305 -1.224807 -1.572329 11 1 0 -3.216005 -1.195421 -0.005921 12 6 0 -2.369116 0.747027 -0.595002 13 1 0 -2.436975 1.114358 -1.626278 14 1 0 -3.237125 1.141458 -0.057952 15 6 0 0.120585 0.761424 -0.777694 16 1 0 0.072253 1.179977 -1.789983 17 6 0 0.131121 -0.776541 -0.762924 18 1 0 0.047934 -1.221133 -1.759877 19 6 0 1.466423 1.152843 -0.180363 20 6 0 1.487501 -1.143189 -0.180899 21 8 0 2.201516 0.012643 0.114905 22 8 0 1.899923 2.250632 0.028986 23 8 0 1.945511 -2.231987 0.027245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842620 0.8945167 0.6629967 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.3249851409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.014686 -0.001765 0.017986 Ang= -2.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758220035 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 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 0.000268557 0.000072849 0.000580538 2 6 -0.000966510 -0.000147499 -0.000359552 3 6 0.000779035 0.000061737 0.000383428 4 6 0.000050515 -0.000457262 -0.000482748 5 1 0.000055503 -0.000036448 -0.000085697 6 1 0.000027252 -0.000071827 0.000157973 7 1 0.000092413 -0.000064105 -0.000075353 8 1 -0.000081371 -0.000019668 0.000011156 9 6 0.000620106 0.000451169 -0.000216340 10 1 -0.000123906 -0.000088401 0.000251896 11 1 -0.000144432 -0.000057250 -0.000195573 12 6 0.000131518 0.000045598 0.000359617 13 1 -0.000037625 -0.000056695 -0.000078611 14 1 0.000080521 0.000075258 0.000057584 15 6 0.000414723 -0.000787738 -0.001810325 16 1 -0.000344970 0.000221255 0.000532883 17 6 -0.003092509 0.000687892 0.001085500 18 1 0.000584089 0.000030473 -0.000761157 19 6 0.001474687 -0.001918244 0.000104635 20 6 0.000502276 0.002538475 -0.001957026 21 8 -0.000512379 0.000557082 -0.000005810 22 8 -0.000374565 0.001686088 0.000719571 23 8 0.000597073 -0.002722738 0.001783412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003092509 RMS 0.000866468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289659 RMS 0.000354161 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -1.17D-03 DEPred=-1.12D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 4.0363D+00 9.8203D-01 Trust test= 1.04D+00 RLast= 3.27D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00347 0.00407 0.00921 0.01372 Eigenvalues --- 0.01681 0.01867 0.02038 0.02734 0.03337 Eigenvalues --- 0.03829 0.03904 0.04440 0.04548 0.04673 Eigenvalues --- 0.04883 0.04930 0.05010 0.05060 0.05371 Eigenvalues --- 0.05687 0.06451 0.07617 0.07757 0.07785 Eigenvalues --- 0.08085 0.08151 0.08683 0.09431 0.10337 Eigenvalues --- 0.12212 0.15517 0.16001 0.16003 0.18475 Eigenvalues --- 0.18909 0.21679 0.22581 0.23831 0.24502 Eigenvalues --- 0.25188 0.25321 0.25913 0.26474 0.26820 Eigenvalues --- 0.27775 0.28870 0.28958 0.29564 0.31313 Eigenvalues --- 0.36922 0.37195 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37242 0.37272 Eigenvalues --- 0.48831 0.73345 0.87872 RFO step: Lambda=-1.00600358D-04 EMin= 2.71413419D-03 Quartic linear search produced a step of 0.07529. Iteration 1 RMS(Cart)= 0.00627898 RMS(Int)= 0.00003095 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00053 -0.00013 -0.00227 -0.00240 2.85957 R2 2.53131 -0.00014 -0.00007 -0.00038 -0.00046 2.53086 R3 2.05261 0.00000 0.00001 -0.00007 -0.00006 2.05255 R4 2.06476 0.00001 -0.00003 0.00005 0.00002 2.06478 R5 2.93659 0.00040 0.00011 0.00162 0.00172 2.93832 R6 2.94387 0.00035 -0.00026 0.00236 0.00210 2.94597 R7 2.85751 0.00030 -0.00004 0.00094 0.00089 2.85841 R8 2.06503 -0.00007 -0.00003 -0.00020 -0.00023 2.06480 R9 2.93986 -0.00010 -0.00023 0.00022 -0.00001 2.93985 R10 2.95454 -0.00068 0.00013 -0.00369 -0.00356 2.95098 R11 2.05293 -0.00009 -0.00002 -0.00028 -0.00030 2.05263 R12 2.07311 -0.00011 -0.00003 -0.00037 -0.00040 2.07271 R13 2.06781 -0.00005 -0.00001 -0.00018 -0.00020 2.06762 R14 2.94103 0.00005 0.00011 0.00065 0.00077 2.94180 R15 2.07274 -0.00005 -0.00001 -0.00017 -0.00018 2.07255 R16 2.06788 -0.00003 -0.00001 -0.00013 -0.00014 2.06774 R17 2.07203 -0.00028 -0.00010 -0.00085 -0.00095 2.07108 R18 2.90653 0.00059 -0.00014 0.00153 0.00138 2.90791 R19 2.87915 -0.00077 -0.00018 -0.00308 -0.00329 2.87586 R20 2.06880 0.00037 0.00012 0.00094 0.00105 2.06985 R21 2.87397 -0.00032 -0.00083 0.00050 -0.00029 2.87367 R22 2.62366 0.00052 0.00141 0.00300 0.00440 2.62806 R23 2.26522 -0.00183 -0.00044 -0.00223 -0.00266 2.26256 R24 2.62751 -0.00025 0.00054 -0.00024 0.00032 2.62783 R25 2.26655 -0.00329 -0.00198 -0.00200 -0.00398 2.26257 A1 1.99773 0.00002 0.00013 0.00018 0.00030 1.99803 A2 2.11952 -0.00005 -0.00003 -0.00046 -0.00050 2.11903 A3 2.16593 0.00004 -0.00009 0.00030 0.00020 2.16613 A4 1.96558 -0.00004 -0.00007 0.00000 -0.00008 1.96550 A5 1.88731 0.00002 0.00090 -0.00112 -0.00021 1.88710 A6 1.88449 0.00011 -0.00017 0.00427 0.00410 1.88859 A7 1.94665 -0.00001 0.00004 -0.00058 -0.00053 1.94612 A8 1.91379 0.00006 -0.00017 0.00103 0.00086 1.91465 A9 1.86209 -0.00014 -0.00057 -0.00366 -0.00424 1.85786 A10 1.96670 0.00014 0.00000 0.00078 0.00077 1.96747 A11 1.88635 0.00000 -0.00036 0.00062 0.00027 1.88661 A12 1.89398 -0.00010 -0.00016 -0.00257 -0.00273 1.89125 A13 1.94564 -0.00007 -0.00012 0.00110 0.00098 1.94662 A14 1.91363 -0.00012 0.00013 -0.00114 -0.00100 1.91262 A15 1.85338 0.00015 0.00053 0.00116 0.00168 1.85506 A16 1.99830 0.00011 -0.00015 0.00073 0.00057 1.99886 A17 2.16608 -0.00009 0.00000 -0.00052 -0.00052 2.16555 A18 2.11881 -0.00001 0.00016 -0.00021 -0.00006 2.11876 A19 1.90722 0.00013 0.00014 0.00448 0.00463 1.91185 A20 1.90627 -0.00007 -0.00041 -0.00325 -0.00367 1.90261 A21 1.91071 -0.00005 0.00000 -0.00026 -0.00027 1.91043 A22 1.86647 -0.00001 0.00012 -0.00003 0.00009 1.86656 A23 1.93599 0.00005 0.00034 0.00081 0.00114 1.93713 A24 1.93644 -0.00005 -0.00019 -0.00170 -0.00190 1.93454 A25 1.91101 0.00003 -0.00010 0.00033 0.00022 1.91123 A26 1.91265 0.00002 -0.00037 -0.00107 -0.00144 1.91122 A27 1.90143 -0.00003 0.00046 0.00105 0.00151 1.90295 A28 1.93607 0.00001 -0.00042 0.00058 0.00015 1.93623 A29 1.93518 -0.00002 0.00039 -0.00068 -0.00029 1.93490 A30 1.86675 -0.00001 0.00006 -0.00022 -0.00016 1.86659 A31 1.91486 -0.00011 -0.00092 -0.00429 -0.00522 1.90964 A32 1.91923 -0.00026 -0.00022 -0.00182 -0.00206 1.91717 A33 1.95728 0.00020 0.00008 0.00447 0.00458 1.96187 A34 1.97237 0.00010 0.00062 -0.00238 -0.00178 1.97060 A35 1.87845 -0.00002 -0.00027 0.00379 0.00352 1.88197 A36 1.82046 0.00011 0.00082 0.00076 0.00157 1.82202 A37 1.91215 0.00012 0.00022 0.00206 0.00226 1.91441 A38 1.90019 0.00003 0.00026 0.00319 0.00347 1.90367 A39 1.95361 0.00049 -0.00116 0.00812 0.00695 1.96056 A40 1.97884 -0.00008 0.00005 -0.00385 -0.00383 1.97502 A41 1.82436 -0.00016 -0.00005 -0.00003 -0.00009 1.82427 A42 1.89481 -0.00040 0.00061 -0.00951 -0.00891 1.88590 A43 1.91781 -0.00006 -0.00077 -0.00032 -0.00117 1.91664 A44 2.24363 0.00003 0.00043 0.00020 0.00064 2.24427 A45 2.12174 0.00003 0.00035 0.00017 0.00052 2.12226 A46 1.91665 0.00012 0.00025 -0.00061 -0.00042 1.91623 A47 2.24700 -0.00041 -0.00031 -0.00083 -0.00125 2.24575 A48 2.11953 0.00029 0.00031 0.00145 0.00165 2.12118 A49 1.94502 -0.00001 -0.00002 0.00039 0.00038 1.94540 D1 -3.11596 -0.00005 -0.00103 0.00157 0.00055 -3.11541 D2 1.00818 -0.00002 -0.00168 0.00311 0.00143 1.00961 D3 -1.00043 0.00007 -0.00140 0.00578 0.00439 -0.99604 D4 0.02859 -0.00010 0.00037 -0.00431 -0.00393 0.02466 D5 -2.13046 -0.00007 -0.00028 -0.00277 -0.00305 -2.13351 D6 2.14412 0.00003 0.00000 -0.00010 -0.00009 2.14403 D7 -0.00235 -0.00009 0.00174 -0.00465 -0.00291 -0.00526 D8 3.13939 0.00003 0.00076 0.00173 0.00249 -3.14131 D9 3.13620 -0.00004 0.00029 0.00141 0.00171 3.13791 D10 -0.00525 0.00008 -0.00068 0.00778 0.00710 0.00185 D11 -0.95097 -0.00005 0.00150 -0.00099 0.00051 -0.95045 D12 -3.07819 -0.00009 0.00233 -0.00123 0.00110 -3.07709 D13 1.16808 -0.00008 0.00220 -0.00096 0.00124 1.16932 D14 -3.12139 -0.00001 0.00093 0.00018 0.00112 -3.12027 D15 1.03458 -0.00004 0.00176 -0.00006 0.00170 1.03628 D16 -1.00234 -0.00003 0.00163 0.00021 0.00184 -1.00050 D17 1.07229 0.00001 0.00147 0.00155 0.00302 1.07531 D18 -1.05493 -0.00002 0.00230 0.00131 0.00360 -1.05133 D19 -3.09185 -0.00001 0.00217 0.00157 0.00374 -3.08811 D20 -3.13890 -0.00018 -0.00046 -0.01542 -0.01587 3.12841 D21 0.96466 -0.00005 -0.00045 -0.00819 -0.00864 0.95602 D22 -1.05244 -0.00014 -0.00137 -0.01066 -0.01202 -1.06446 D23 -0.99148 -0.00012 -0.00076 -0.01207 -0.01281 -1.00429 D24 3.11208 0.00001 -0.00074 -0.00483 -0.00558 3.10650 D25 1.09498 -0.00009 -0.00166 -0.00731 -0.00896 1.08602 D26 1.11913 -0.00018 -0.00114 -0.01436 -0.01548 1.10365 D27 -1.06049 -0.00005 -0.00113 -0.00713 -0.00825 -1.06875 D28 -3.07759 -0.00015 -0.00205 -0.00960 -0.01163 -3.08923 D29 3.11968 0.00004 -0.00104 0.00108 0.00004 3.11971 D30 -0.02206 -0.00009 -0.00010 -0.00510 -0.00520 -0.02725 D31 -1.00569 0.00004 -0.00145 0.00345 0.00200 -1.00370 D32 2.13576 -0.00008 -0.00051 -0.00274 -0.00324 2.13252 D33 0.99708 0.00017 -0.00110 0.00381 0.00270 0.99979 D34 -2.14465 0.00004 -0.00015 -0.00237 -0.00253 -2.14718 D35 3.08130 -0.00009 0.00177 0.00182 0.00359 3.08488 D36 -1.16562 -0.00006 0.00176 0.00247 0.00422 -1.16140 D37 0.95782 -0.00020 0.00127 -0.00185 -0.00058 0.95724 D38 -1.03141 0.00004 0.00144 0.00396 0.00540 -1.02601 D39 1.00486 0.00007 0.00143 0.00461 0.00604 1.01090 D40 3.12830 -0.00007 0.00093 0.00030 0.00123 3.12953 D41 1.05193 -0.00005 0.00185 0.00390 0.00577 1.05769 D42 3.08819 -0.00002 0.00185 0.00455 0.00640 3.09460 D43 -1.07155 -0.00016 0.00135 0.00024 0.00160 -1.06995 D44 -0.93448 0.00002 -0.00073 -0.00580 -0.00654 -0.94101 D45 -3.10751 0.00002 -0.00111 -0.00447 -0.00557 -3.11308 D46 1.08085 0.00019 -0.00133 0.00019 -0.00113 1.07972 D47 -3.08927 -0.00001 -0.00071 -0.00436 -0.00509 -3.09436 D48 1.02088 -0.00001 -0.00109 -0.00304 -0.00412 1.01676 D49 -1.07394 0.00016 -0.00131 0.00162 0.00031 -1.07363 D50 1.08974 0.00005 -0.00095 -0.00573 -0.00669 1.08305 D51 -1.08329 0.00005 -0.00133 -0.00440 -0.00572 -1.08901 D52 3.10508 0.00022 -0.00154 0.00026 -0.00129 3.10379 D53 -0.00435 -0.00002 -0.00146 0.00036 -0.00110 -0.00544 D54 2.10876 0.00003 -0.00226 -0.00039 -0.00265 2.10611 D55 -2.10290 0.00002 -0.00221 -0.00073 -0.00294 -2.10584 D56 -2.11042 -0.00018 -0.00185 -0.00557 -0.00742 -2.11784 D57 0.00268 -0.00014 -0.00265 -0.00632 -0.00897 -0.00629 D58 2.07421 -0.00015 -0.00260 -0.00666 -0.00926 2.06495 D59 2.10084 -0.00017 -0.00209 -0.00495 -0.00704 2.09379 D60 -2.06925 -0.00012 -0.00290 -0.00570 -0.00859 -2.07784 D61 0.00228 -0.00014 -0.00284 -0.00605 -0.00889 -0.00660 D62 -0.02121 0.00018 0.00110 0.00929 0.01039 -0.01081 D63 2.10532 0.00025 0.00163 0.01225 0.01388 2.11920 D64 -2.11740 -0.00037 0.00237 -0.00128 0.00110 -2.11630 D65 -2.16738 0.00044 0.00201 0.01787 0.01990 -2.14748 D66 -0.04086 0.00051 0.00255 0.02084 0.02339 -0.01747 D67 2.01961 -0.00011 0.00329 0.00731 0.01061 2.03022 D68 2.08070 0.00035 0.00155 0.01407 0.01564 2.09634 D69 -2.07596 0.00042 0.00208 0.01703 0.01913 -2.05683 D70 -0.01549 -0.00020 0.00282 0.00350 0.00635 -0.00914 D71 2.10411 -0.00009 -0.00366 -0.00526 -0.00892 2.09519 D72 -1.04266 0.00016 -0.00547 0.00725 0.00177 -1.04089 D73 -2.07144 -0.00012 -0.00493 -0.00533 -0.01024 -2.08168 D74 1.06498 0.00014 -0.00674 0.00718 0.00045 1.06543 D75 0.02789 0.00004 -0.00393 -0.00586 -0.00978 0.01811 D76 -3.11888 0.00030 -0.00574 0.00665 0.00091 -3.11797 D77 -2.06932 -0.00001 -0.00066 -0.00684 -0.00749 -2.07681 D78 1.06830 -0.00022 -0.00755 -0.00341 -0.01096 1.05735 D79 -0.00111 0.00028 -0.00102 -0.00023 -0.00123 -0.00234 D80 3.13651 0.00008 -0.00791 0.00320 -0.00470 3.13181 D81 2.11590 -0.00009 -0.00067 -0.00958 -0.01021 2.10569 D82 -1.02967 -0.00030 -0.00756 -0.00615 -0.01368 -1.04335 D83 -0.03030 0.00014 0.00352 0.00605 0.00956 -0.02074 D84 3.11604 -0.00009 0.00518 -0.00543 -0.00025 3.11579 D85 0.01961 -0.00028 -0.00152 -0.00364 -0.00517 0.01444 D86 -3.11836 -0.00008 0.00474 -0.00677 -0.00198 -3.12034 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.039848 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-5.603960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670763 0.980566 -1.072025 2 6 0 0.749492 0.571764 -0.747070 3 6 0 0.377214 3.134138 -0.906665 4 6 0 -0.861605 2.303383 -1.157948 5 1 0 -1.452734 0.241447 -1.220254 6 1 0 -1.817825 2.767007 -1.382754 7 1 0 0.193447 4.206678 -1.005461 8 1 0 0.876511 -0.512833 -0.710126 9 6 0 0.920955 2.775738 0.506172 10 1 0 1.853602 3.322928 0.690007 11 1 0 0.201601 3.109295 1.260096 12 6 0 1.148609 1.238581 0.599685 13 1 0 2.197618 1.010695 0.824417 14 1 0 0.548275 0.804029 1.404690 15 6 0 1.690649 1.174397 -1.833973 16 1 0 2.728035 0.901101 -1.609734 17 6 0 1.478090 2.695800 -1.923771 18 1 0 2.390896 3.270312 -1.732878 19 6 0 1.365748 0.663944 -3.230349 20 6 0 1.061654 2.938180 -3.366099 21 8 0 1.029533 1.731273 -4.056086 22 8 0 1.369861 -0.463615 -3.632972 23 8 0 0.780936 3.972411 -3.900038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513222 0.000000 3 C 2.400723 2.594190 0.000000 4 C 1.339271 2.400616 1.512604 0.000000 5 H 1.086162 2.276579 3.437253 2.145902 0.000000 6 H 2.145617 3.437194 2.275883 1.086205 2.556981 7 H 3.340521 3.686265 1.092645 2.181495 4.298733 8 H 2.180658 1.092634 3.686234 3.339561 2.500910 9 C 2.871744 2.541165 1.555703 2.483936 3.877832 10 H 3.868311 3.294412 2.182825 3.439005 4.906779 11 H 3.275866 3.281458 2.174008 2.761673 4.136849 12 C 2.484210 1.554892 2.541116 2.874723 3.327678 13 H 3.438751 2.181583 3.289305 3.867772 4.254115 14 H 2.766106 2.173594 3.286493 3.286782 3.348264 15 C 2.488855 1.558942 2.534875 2.871518 3.335851 16 H 3.441987 2.183411 3.317698 3.880209 4.250373 17 C 2.878379 2.535155 1.561593 2.492920 3.886967 18 H 3.879874 3.308805 2.180845 3.441549 4.920397 19 C 2.984290 2.560262 3.532501 3.455967 3.487524 20 C 3.477973 3.543541 2.560405 2.996302 4.266048 21 O 3.515563 3.517453 3.508903 3.507552 4.052552 22 O 3.578862 3.128145 4.621896 4.331450 3.779598 23 O 4.365343 4.637520 3.134641 3.605919 5.107897 6 7 8 9 10 6 H 0.000000 7 H 2.502042 0.000000 8 H 4.297584 4.777822 0.000000 9 C 3.327016 2.204970 3.506573 0.000000 10 H 4.252618 2.532141 4.198588 1.096833 0.000000 11 H 3.343635 2.517353 4.178169 1.094136 1.760611 12 C 3.881478 3.506911 2.203881 1.556734 2.202197 13 H 4.907140 4.192787 2.534025 2.201483 2.341545 14 H 4.149887 4.184824 2.512830 2.198605 2.925663 15 C 3.879354 3.481776 2.184628 2.938196 3.318615 16 H 4.919143 4.209052 2.497328 3.355124 3.452345 17 C 3.340782 2.185487 3.482838 2.494276 2.714062 18 H 4.253144 2.496937 4.201378 2.723724 2.482301 19 C 4.239294 4.344580 2.824125 4.314986 4.762078 20 C 3.500622 2.816998 4.358665 3.878229 4.150567 21 O 4.040655 4.016588 4.031734 4.681548 5.073249 22 O 5.065742 5.486291 2.964598 5.275171 5.767153 23 O 3.813564 2.962870 5.504733 4.567966 4.758251 11 12 13 14 15 11 H 0.000000 12 C 2.198303 0.000000 13 H 2.928827 1.096749 0.000000 14 H 2.335668 1.094199 1.760614 0.000000 15 C 3.941365 2.494116 2.711246 3.454147 0.000000 16 H 4.415305 2.736788 2.493681 3.721227 1.095968 17 C 3.455057 2.932554 3.303005 3.939798 1.538802 18 H 3.711716 3.333475 3.418038 4.395696 2.212109 19 C 5.243957 3.878984 4.153718 4.708660 1.521838 20 C 4.708572 4.315511 4.750372 5.251532 2.419498 21 O 5.553937 4.683282 5.069810 5.559809 2.384318 22 O 6.170303 4.567472 4.767293 5.259274 2.454055 23 O 5.263799 5.277926 5.753193 6.183277 3.595147 16 17 18 19 20 16 H 0.000000 17 C 2.209508 0.000000 18 H 2.396245 1.095317 0.000000 19 C 2.130367 2.418306 3.175926 0.000000 20 C 3.164069 1.520683 2.131809 2.298488 0.000000 21 O 3.091721 2.382915 3.101492 1.390710 1.390589 22 O 2.792951 3.593742 4.312202 1.197293 3.426138 23 O 4.297631 2.453852 2.789534 3.425848 1.197300 21 22 23 21 O 0.000000 22 O 2.261058 0.000000 23 O 2.260276 4.482910 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 -0.972488 0.684508 1.462704 2 6 0 -1.069100 1.294947 0.081448 3 6 0 -1.052872 -1.299004 0.112635 4 6 0 -0.960420 -0.654621 1.477989 5 1 0 -0.917168 1.304332 2.352932 6 1 0 -0.895763 -1.252387 2.382609 7 1 0 -1.018605 -2.390184 0.157628 8 1 0 -1.050252 2.387215 0.102553 9 6 0 -2.356483 -0.796387 -0.571607 10 1 0 -2.418171 -1.204358 -1.587873 11 1 0 -3.219622 -1.181511 -0.020421 12 6 0 -2.363375 0.760167 -0.594238 13 1 0 -2.422123 1.136927 -1.622566 14 1 0 -3.233478 1.153778 -0.060139 15 6 0 0.124544 0.765082 -0.769879 16 1 0 0.066088 1.185216 -1.780431 17 6 0 0.130535 -0.773678 -0.760379 18 1 0 0.058007 -1.210945 -1.762006 19 6 0 1.473614 1.152292 -0.181603 20 6 0 1.486094 -1.146162 -0.180558 21 8 0 2.203903 0.007058 0.117049 22 8 0 1.910113 2.247200 0.028530 23 8 0 1.937334 -2.235627 0.026751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837505 0.8933787 0.6623299 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1576540254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002281 0.000784 0.001552 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758280636 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0092 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 0.000227243 0.000051684 -0.000208369 2 6 -0.000321097 -0.000122486 -0.000004101 3 6 0.000723753 -0.000097981 -0.000220812 4 6 -0.000138758 -0.000019729 0.000151934 5 1 -0.000032218 -0.000005134 0.000016863 6 1 -0.000025138 0.000014167 0.000001919 7 1 -0.000096845 0.000001373 0.000067902 8 1 0.000043566 -0.000015386 -0.000015465 9 6 -0.000087031 0.000058265 -0.000109018 10 1 -0.000029469 -0.000037874 -0.000066089 11 1 -0.000043738 0.000031374 0.000021880 12 6 0.000188947 0.000055228 0.000182756 13 1 0.000025015 -0.000021055 -0.000012152 14 1 -0.000002318 0.000015173 0.000001623 15 6 0.000338953 -0.000066804 -0.000651732 16 1 -0.000043892 -0.000006385 0.000212594 17 6 -0.000993359 0.000422109 0.000549088 18 1 0.000344788 -0.000038636 -0.000127235 19 6 -0.000246836 0.000695181 0.000467646 20 6 -0.000043742 -0.000842157 0.000173168 21 8 0.000269400 -0.000207734 0.000048398 22 8 0.000004373 -0.000243212 -0.000312812 23 8 -0.000061595 0.000380021 -0.000167985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993359 RMS 0.000272286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446354 RMS 0.000091293 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.06D-05 DEPred=-5.60D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 4.0363D+00 2.2331D-01 Trust test= 1.08D+00 RLast= 7.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00336 0.00399 0.00921 0.01350 Eigenvalues --- 0.01715 0.01820 0.02043 0.02698 0.03317 Eigenvalues --- 0.03860 0.04039 0.04486 0.04510 0.04666 Eigenvalues --- 0.04883 0.04929 0.04997 0.05098 0.05367 Eigenvalues --- 0.05585 0.06494 0.07602 0.07754 0.07786 Eigenvalues --- 0.08106 0.08245 0.08737 0.09418 0.10342 Eigenvalues --- 0.12214 0.15535 0.16004 0.16009 0.18476 Eigenvalues --- 0.19026 0.21692 0.22593 0.23543 0.24550 Eigenvalues --- 0.25019 0.25622 0.25872 0.26517 0.26989 Eigenvalues --- 0.27863 0.28694 0.28982 0.29612 0.31662 Eigenvalues --- 0.36972 0.37105 0.37226 0.37227 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37254 0.37271 Eigenvalues --- 0.48833 0.73397 0.92578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.37438120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08329 -0.08329 Iteration 1 RMS(Cart)= 0.00571262 RMS(Int)= 0.00002294 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85957 -0.00009 -0.00020 -0.00052 -0.00072 2.85885 R2 2.53086 -0.00001 -0.00004 0.00003 -0.00001 2.53085 R3 2.05255 0.00003 0.00000 0.00010 0.00010 2.05265 R4 2.06478 0.00002 0.00000 0.00009 0.00009 2.06487 R5 2.93832 0.00018 0.00014 0.00092 0.00107 2.93939 R6 2.94597 0.00002 0.00017 0.00069 0.00086 2.94683 R7 2.85841 0.00007 0.00007 0.00019 0.00026 2.85867 R8 2.06480 0.00001 -0.00002 0.00003 0.00001 2.06481 R9 2.93985 -0.00013 0.00000 -0.00076 -0.00076 2.93909 R10 2.95098 -0.00045 -0.00030 -0.00200 -0.00230 2.94868 R11 2.05263 0.00003 -0.00002 0.00006 0.00004 2.05267 R12 2.07271 -0.00006 -0.00003 -0.00020 -0.00023 2.07248 R13 2.06762 0.00006 -0.00002 0.00018 0.00017 2.06778 R14 2.94180 0.00006 0.00006 0.00023 0.00030 2.94211 R15 2.07255 0.00002 -0.00002 0.00008 0.00006 2.07262 R16 2.06774 0.00000 -0.00001 0.00000 -0.00001 2.06773 R17 2.07108 0.00001 -0.00008 -0.00017 -0.00025 2.07083 R18 2.90791 0.00004 0.00011 0.00025 0.00035 2.90827 R19 2.87586 -0.00021 -0.00027 -0.00099 -0.00126 2.87460 R20 2.06985 0.00025 0.00009 0.00080 0.00089 2.07074 R21 2.87367 -0.00004 -0.00002 0.00008 0.00005 2.87372 R22 2.62806 -0.00038 0.00037 -0.00168 -0.00130 2.62676 R23 2.26256 0.00033 -0.00022 0.00043 0.00021 2.26276 R24 2.62783 -0.00016 0.00003 -0.00045 -0.00042 2.62741 R25 2.26257 0.00042 -0.00033 0.00097 0.00064 2.26320 A1 1.99803 0.00003 0.00003 0.00047 0.00049 1.99852 A2 2.11903 0.00000 -0.00004 -0.00016 -0.00021 2.11882 A3 2.16613 -0.00003 0.00002 -0.00030 -0.00029 2.16584 A4 1.96550 0.00002 -0.00001 0.00059 0.00058 1.96608 A5 1.88710 0.00005 -0.00002 0.00130 0.00128 1.88838 A6 1.88859 -0.00005 0.00034 0.00029 0.00063 1.88923 A7 1.94612 0.00001 -0.00004 0.00001 -0.00003 1.94608 A8 1.91465 0.00002 0.00007 -0.00046 -0.00039 1.91426 A9 1.85786 -0.00006 -0.00035 -0.00184 -0.00220 1.85566 A10 1.96747 -0.00003 0.00006 -0.00052 -0.00046 1.96701 A11 1.88661 0.00001 0.00002 -0.00071 -0.00069 1.88593 A12 1.89125 -0.00002 -0.00023 -0.00091 -0.00114 1.89012 A13 1.94662 -0.00002 0.00008 -0.00026 -0.00017 1.94645 A14 1.91262 0.00005 -0.00008 0.00083 0.00075 1.91337 A15 1.85506 0.00002 0.00014 0.00165 0.00179 1.85684 A16 1.99886 -0.00002 0.00005 -0.00034 -0.00030 1.99857 A17 2.16555 0.00001 -0.00004 0.00018 0.00013 2.16569 A18 2.11876 0.00001 0.00000 0.00018 0.00017 2.11893 A19 1.91185 -0.00006 0.00039 0.00031 0.00069 1.91254 A20 1.90261 -0.00001 -0.00031 -0.00082 -0.00112 1.90148 A21 1.91043 0.00006 -0.00002 0.00013 0.00010 1.91054 A22 1.86656 0.00003 0.00001 0.00034 0.00035 1.86690 A23 1.93713 0.00000 0.00009 0.00009 0.00019 1.93731 A24 1.93454 -0.00001 -0.00016 -0.00006 -0.00022 1.93433 A25 1.91123 -0.00008 0.00002 -0.00016 -0.00014 1.91108 A26 1.91122 0.00002 -0.00012 -0.00083 -0.00095 1.91027 A27 1.90295 0.00002 0.00013 0.00082 0.00095 1.90390 A28 1.93623 0.00004 0.00001 0.00004 0.00005 1.93628 A29 1.93490 0.00001 -0.00002 0.00002 0.00000 1.93490 A30 1.86659 -0.00001 -0.00001 0.00011 0.00009 1.86668 A31 1.90964 -0.00004 -0.00043 -0.00225 -0.00269 1.90696 A32 1.91717 -0.00008 -0.00017 -0.00129 -0.00147 1.91569 A33 1.96187 0.00002 0.00038 0.00048 0.00088 1.96274 A34 1.97060 0.00005 -0.00015 0.00108 0.00093 1.97152 A35 1.88197 0.00005 0.00029 0.00150 0.00180 1.88377 A36 1.82202 0.00001 0.00013 0.00072 0.00085 1.82287 A37 1.91441 0.00012 0.00019 0.00148 0.00166 1.91607 A38 1.90367 0.00001 0.00029 0.00205 0.00234 1.90600 A39 1.96056 0.00012 0.00058 0.00037 0.00097 1.96153 A40 1.97502 -0.00009 -0.00032 -0.00203 -0.00235 1.97266 A41 1.82427 -0.00019 -0.00001 -0.00163 -0.00165 1.82261 A42 1.88590 0.00002 -0.00074 -0.00045 -0.00119 1.88471 A43 1.91664 0.00012 -0.00010 0.00030 0.00019 1.91683 A44 2.24427 0.00017 0.00005 0.00084 0.00090 2.24517 A45 2.12226 -0.00029 0.00004 -0.00114 -0.00109 2.12117 A46 1.91623 0.00012 -0.00004 0.00107 0.00100 1.91724 A47 2.24575 -0.00010 -0.00010 -0.00090 -0.00099 2.24476 A48 2.12118 -0.00002 0.00014 -0.00016 -0.00001 2.12117 A49 1.94540 -0.00006 0.00003 -0.00058 -0.00057 1.94483 D1 -3.11541 -0.00002 0.00005 -0.00347 -0.00342 -3.11883 D2 1.00961 -0.00008 0.00012 -0.00481 -0.00469 1.00492 D3 -0.99604 -0.00002 0.00037 -0.00347 -0.00310 -0.99914 D4 0.02466 0.00003 -0.00033 0.00105 0.00072 0.02538 D5 -2.13351 -0.00003 -0.00025 -0.00029 -0.00055 -2.13405 D6 2.14403 0.00003 -0.00001 0.00105 0.00105 2.14507 D7 -0.00526 0.00007 -0.00024 0.00594 0.00570 0.00044 D8 -3.14131 0.00003 0.00021 0.00245 0.00265 -3.13866 D9 3.13791 0.00002 0.00014 0.00128 0.00143 3.13934 D10 0.00185 -0.00002 0.00059 -0.00221 -0.00162 0.00023 D11 -0.95045 0.00005 0.00004 0.00118 0.00123 -0.94923 D12 -3.07709 0.00004 0.00009 0.00176 0.00186 -3.07523 D13 1.16932 0.00002 0.00010 0.00163 0.00174 1.17105 D14 -3.12027 -0.00002 0.00009 -0.00048 -0.00039 -3.12066 D15 1.03628 -0.00003 0.00014 0.00010 0.00024 1.03652 D16 -1.00050 -0.00004 0.00015 -0.00003 0.00012 -1.00038 D17 1.07531 -0.00001 0.00025 0.00122 0.00147 1.07678 D18 -1.05133 -0.00002 0.00030 0.00180 0.00210 -1.04923 D19 -3.08811 -0.00003 0.00031 0.00167 0.00198 -3.08613 D20 3.12841 -0.00003 -0.00132 -0.00560 -0.00692 3.12149 D21 0.95602 -0.00001 -0.00072 -0.00456 -0.00528 0.95074 D22 -1.06446 0.00001 -0.00100 -0.00492 -0.00591 -1.07038 D23 -1.00429 -0.00002 -0.00107 -0.00497 -0.00604 -1.01033 D24 3.10650 -0.00001 -0.00046 -0.00393 -0.00439 3.10211 D25 1.08602 0.00002 -0.00075 -0.00429 -0.00503 1.08099 D26 1.10365 -0.00003 -0.00129 -0.00631 -0.00759 1.09606 D27 -1.06875 -0.00001 -0.00069 -0.00527 -0.00595 -1.07469 D28 -3.08923 0.00001 -0.00097 -0.00563 -0.00659 -3.09581 D29 3.11971 -0.00001 0.00000 -0.00315 -0.00315 3.11656 D30 -0.02725 0.00003 -0.00043 0.00024 -0.00019 -0.02745 D31 -1.00370 -0.00006 0.00017 -0.00434 -0.00418 -1.00787 D32 2.13252 -0.00002 -0.00027 -0.00095 -0.00122 2.13131 D33 0.99979 -0.00003 0.00023 -0.00324 -0.00302 0.99677 D34 -2.14718 0.00000 -0.00021 0.00016 -0.00006 -2.14724 D35 3.08488 0.00001 0.00030 0.00107 0.00136 3.08625 D36 -1.16140 0.00000 0.00035 0.00118 0.00153 -1.15987 D37 0.95724 0.00001 -0.00005 0.00068 0.00063 0.95786 D38 -1.02601 -0.00005 0.00045 -0.00026 0.00019 -1.02582 D39 1.01090 -0.00006 0.00050 -0.00015 0.00036 1.01125 D40 3.12953 -0.00005 0.00010 -0.00065 -0.00055 3.12899 D41 1.05769 0.00001 0.00048 0.00162 0.00211 1.05980 D42 3.09460 0.00000 0.00053 0.00174 0.00227 3.09687 D43 -1.06995 0.00001 0.00013 0.00124 0.00137 -1.06858 D44 -0.94101 -0.00001 -0.00054 -0.00474 -0.00528 -0.94629 D45 -3.11308 0.00001 -0.00046 -0.00455 -0.00501 -3.11808 D46 1.07972 -0.00010 -0.00009 -0.00560 -0.00570 1.07402 D47 -3.09436 0.00002 -0.00042 -0.00404 -0.00446 -3.09882 D48 1.01676 0.00003 -0.00034 -0.00384 -0.00419 1.01257 D49 -1.07363 -0.00007 0.00003 -0.00489 -0.00488 -1.07851 D50 1.08305 0.00000 -0.00056 -0.00516 -0.00572 1.07733 D51 -1.08901 0.00002 -0.00048 -0.00497 -0.00545 -1.09446 D52 3.10379 -0.00009 -0.00011 -0.00602 -0.00614 3.09765 D53 -0.00544 -0.00004 -0.00009 -0.00002 -0.00011 -0.00555 D54 2.10611 -0.00004 -0.00022 -0.00113 -0.00135 2.10476 D55 -2.10584 -0.00001 -0.00024 -0.00095 -0.00120 -2.10704 D56 -2.11784 0.00000 -0.00062 -0.00054 -0.00116 -2.11900 D57 -0.00629 0.00000 -0.00075 -0.00165 -0.00240 -0.00869 D58 2.06495 0.00002 -0.00077 -0.00148 -0.00225 2.06270 D59 2.09379 -0.00002 -0.00059 -0.00099 -0.00157 2.09222 D60 -2.07784 -0.00002 -0.00072 -0.00210 -0.00281 -2.08066 D61 -0.00660 0.00000 -0.00074 -0.00192 -0.00266 -0.00927 D62 -0.01081 0.00003 0.00087 0.00722 0.00809 -0.00273 D63 2.11920 0.00008 0.00116 0.00953 0.01068 2.12988 D64 -2.11630 -0.00006 0.00009 0.00695 0.00704 -2.10926 D65 -2.14748 0.00011 0.00166 0.01031 0.01198 -2.13550 D66 -0.01747 0.00016 0.00195 0.01262 0.01457 -0.00289 D67 2.03022 0.00001 0.00088 0.01004 0.01093 2.04115 D68 2.09634 0.00002 0.00130 0.00754 0.00885 2.10519 D69 -2.05683 0.00007 0.00159 0.00985 0.01144 -2.04539 D70 -0.00914 -0.00007 0.00053 0.00727 0.00780 -0.00135 D71 2.09519 0.00003 -0.00074 -0.00125 -0.00200 2.09318 D72 -1.04089 -0.00007 0.00015 -0.00205 -0.00191 -1.04280 D73 -2.08168 0.00002 -0.00085 -0.00275 -0.00360 -2.08529 D74 1.06543 -0.00008 0.00004 -0.00355 -0.00351 1.06192 D75 0.01811 0.00011 -0.00081 -0.00039 -0.00121 0.01690 D76 -3.11797 0.00001 0.00008 -0.00120 -0.00112 -3.11909 D77 -2.07681 -0.00007 -0.00062 -0.01310 -0.01372 -2.09052 D78 1.05735 0.00002 -0.00091 -0.01257 -0.01347 1.04387 D79 -0.00234 0.00002 -0.00010 -0.01213 -0.01223 -0.01457 D80 3.13181 0.00011 -0.00039 -0.01160 -0.01199 3.11982 D81 2.10569 -0.00017 -0.00085 -0.01558 -0.01643 2.08926 D82 -1.04335 -0.00008 -0.00114 -0.01505 -0.01619 -1.05954 D83 -0.02074 -0.00010 0.00080 -0.00757 -0.00677 -0.02751 D84 3.11579 -0.00001 -0.00002 -0.00682 -0.00685 3.10894 D85 0.01444 0.00004 -0.00043 0.01258 0.01215 0.02659 D86 -3.12034 -0.00003 -0.00017 0.01210 0.01194 -3.10840 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.040321 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-8.701250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672156 0.984757 -1.075330 2 6 0 0.746372 0.572435 -0.749061 3 6 0 0.379562 3.135984 -0.904909 4 6 0 -0.861522 2.308145 -1.155463 5 1 0 -1.455555 0.247407 -1.225196 6 1 0 -1.817230 2.773960 -1.378004 7 1 0 0.197452 4.208965 -1.002050 8 1 0 0.871593 -0.512467 -0.713541 9 6 0 0.922908 2.774958 0.506967 10 1 0 1.856264 3.320257 0.692089 11 1 0 0.203252 3.108719 1.260642 12 6 0 1.147579 1.237098 0.598789 13 1 0 2.196506 1.006802 0.821598 14 1 0 0.547571 0.803062 1.404308 15 6 0 1.691526 1.174920 -1.833227 16 1 0 2.727439 0.903167 -1.601082 17 6 0 1.475902 2.696004 -1.924333 18 1 0 2.390737 3.270369 -1.740126 19 6 0 1.374669 0.662482 -3.229997 20 6 0 1.054789 2.933312 -3.366172 21 8 0 1.038325 1.727280 -4.057787 22 8 0 1.384217 -0.465120 -3.632736 23 8 0 0.759599 3.964723 -3.898515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512839 0.000000 3 C 2.400611 2.594344 0.000000 4 C 1.339267 2.400661 1.512741 0.000000 5 H 1.086213 2.276144 3.437167 2.145781 0.000000 6 H 2.145706 3.437199 2.276132 1.086226 2.556878 7 H 3.340225 3.686416 1.092652 2.181302 4.298391 8 H 2.180763 1.092683 3.686450 3.339885 2.500963 9 C 2.872753 2.541629 1.555300 2.483098 3.878916 10 H 3.869268 3.295345 2.182890 3.438630 4.907803 11 H 3.276327 3.281252 2.172887 2.759026 4.137407 12 C 2.485515 1.555456 2.541009 2.874200 3.329072 13 H 3.439192 2.181406 3.288697 3.867014 4.254832 14 H 2.769359 2.174790 3.286828 3.286829 3.351949 15 C 2.489490 1.559397 2.535507 2.874302 3.336780 16 H 3.440976 2.181731 3.314009 3.879843 4.250736 17 C 2.874600 2.534368 1.560376 2.491013 3.883022 18 H 3.879084 3.311343 2.181851 3.441641 4.919087 19 C 2.989305 2.560841 3.537582 3.465898 3.493090 20 C 3.468021 3.538097 2.560240 2.991708 4.254373 21 O 3.517405 3.516614 3.515545 3.517145 4.053767 22 O 3.587637 3.130327 4.627993 4.344102 3.790547 23 O 4.347470 4.628914 3.129363 3.591186 5.086450 6 7 8 9 10 6 H 0.000000 7 H 2.501905 0.000000 8 H 4.297893 4.778035 0.000000 9 C 3.325879 2.204494 3.507055 0.000000 10 H 4.251857 2.532107 4.199422 1.096711 0.000000 11 H 3.340189 2.516018 4.178165 1.094224 1.760809 12 C 3.880689 3.506768 2.204395 1.556895 2.202383 13 H 4.906238 4.192345 2.533816 2.201686 2.341925 14 H 4.149456 4.184892 2.514138 2.198744 2.925099 15 C 3.882722 3.482605 2.184780 2.937244 3.317654 16 H 4.919721 4.205707 2.497182 3.347209 3.443821 17 C 3.339053 2.184970 3.482168 2.494646 2.716621 18 H 4.252593 2.497242 4.203751 2.729356 2.490747 19 C 4.251640 4.350532 2.822435 4.316427 4.762191 20 C 3.496670 2.819821 4.352403 3.878618 4.154705 21 O 4.053514 4.025340 4.028430 4.684862 5.076212 22 O 5.081803 5.493268 2.964241 5.277125 5.766803 23 O 3.796175 2.960604 5.495619 4.566232 4.763575 11 12 13 14 15 11 H 0.000000 12 C 2.198355 0.000000 13 H 2.929825 1.096781 0.000000 14 H 2.335648 1.094193 1.760696 0.000000 15 C 3.940375 2.492879 2.707649 3.453773 0.000000 16 H 4.407430 2.728901 2.482340 3.714057 1.095836 17 C 3.454568 2.932976 3.303454 3.940163 1.538989 18 H 3.716965 3.339185 3.424017 4.401402 2.210988 19 C 5.246154 3.878319 4.148421 4.709633 1.521170 20 C 4.707791 4.313545 4.748935 5.249069 2.418119 21 O 5.558004 4.683580 5.066446 5.561430 2.383368 22 O 6.173503 4.567203 4.761035 5.261186 2.454059 23 O 5.259198 5.274107 5.752692 6.177458 3.594009 16 17 18 19 20 16 H 0.000000 17 C 2.210226 0.000000 18 H 2.395067 1.095788 0.000000 19 C 2.131028 2.418722 3.170676 0.000000 20 C 3.167774 1.520708 2.131289 2.297289 0.000000 21 O 3.093165 2.383595 3.095432 1.390021 1.390366 22 O 2.793577 3.594405 4.306847 1.197403 3.424751 23 O 4.303918 2.453596 2.793095 3.424912 1.197636 21 22 23 21 O 0.000000 22 O 2.259851 0.000000 23 O 2.260355 4.481550 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 -0.966206 0.672658 1.469240 2 6 0 -1.060930 1.297818 0.094873 3 6 0 -1.061191 -1.296522 0.099480 4 6 0 -0.966659 -0.666608 1.471579 5 1 0 -0.906386 1.283075 2.365717 6 1 0 -0.907449 -1.273799 2.370300 7 1 0 -1.034036 -2.388293 0.133917 8 1 0 -1.035226 2.389737 0.126629 9 6 0 -2.361109 -0.779218 -0.579910 10 1 0 -2.425934 -1.176763 -1.599974 11 1 0 -3.226100 -1.164433 -0.031525 12 6 0 -2.358612 0.777659 -0.586962 13 1 0 -2.413321 1.165099 -1.611572 14 1 0 -3.227170 1.171139 -0.050270 15 6 0 0.127898 0.769343 -0.764848 16 1 0 0.063632 1.196501 -1.771954 17 6 0 0.126696 -0.769645 -0.764290 18 1 0 0.058882 -1.198560 -1.770363 19 6 0 1.480591 1.147893 -0.180996 20 6 0 1.479258 -1.149395 -0.182122 21 8 0 2.206967 -0.001107 0.109407 22 8 0 1.923714 2.239603 0.032514 23 8 0 1.921154 -2.241946 0.030933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842110 0.8933494 0.6623929 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1977452223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002744 -0.000001 0.002470 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758286899 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0091 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 -0.000058464 0.000019151 0.000175593 2 6 0.000087757 -0.000067877 -0.000049816 3 6 0.000343881 -0.000069808 -0.000125309 4 6 -0.000055798 -0.000011828 -0.000160826 5 1 -0.000012198 0.000009997 0.000015709 6 1 0.000003167 0.000000746 -0.000018498 7 1 -0.000071943 -0.000009198 0.000028704 8 1 0.000007368 0.000008157 0.000003636 9 6 -0.000120605 -0.000050636 0.000023303 10 1 0.000042539 -0.000012081 -0.000055513 11 1 0.000065538 0.000021190 0.000047697 12 6 0.000041015 0.000038119 0.000038160 13 1 -0.000013299 -0.000011949 0.000020658 14 1 -0.000035855 -0.000005186 -0.000037358 15 6 0.000074207 -0.000137225 -0.000003662 16 1 0.000050741 0.000012262 -0.000016529 17 6 -0.000301632 0.000164492 0.000186891 18 1 0.000085519 -0.000053045 -0.000065449 19 6 -0.000111209 0.000219580 0.000185822 20 6 -0.000280968 0.000114363 -0.000140554 21 8 -0.000001247 0.000190719 0.000073788 22 8 0.000101463 -0.000286998 -0.000092265 23 8 0.000160023 -0.000082946 -0.000034182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343881 RMS 0.000110365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300313 RMS 0.000046361 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.26D-06 DEPred=-8.70D-06 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 4.0363D+00 1.7563D-01 Trust test= 7.20D-01 RLast= 5.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00359 0.00405 0.00921 0.01403 Eigenvalues --- 0.01753 0.01849 0.02049 0.02586 0.03328 Eigenvalues --- 0.03787 0.03971 0.04435 0.04520 0.04669 Eigenvalues --- 0.04853 0.04935 0.04969 0.05083 0.05306 Eigenvalues --- 0.05538 0.06503 0.07629 0.07746 0.07784 Eigenvalues --- 0.08113 0.08258 0.08751 0.09416 0.10444 Eigenvalues --- 0.12230 0.15627 0.16005 0.16011 0.18554 Eigenvalues --- 0.19044 0.21695 0.22129 0.23202 0.24576 Eigenvalues --- 0.25044 0.25682 0.25886 0.26526 0.27000 Eigenvalues --- 0.27884 0.28482 0.29013 0.29576 0.31686 Eigenvalues --- 0.36936 0.37079 0.37224 0.37226 0.37230 Eigenvalues --- 0.37231 0.37231 0.37237 0.37247 0.37271 Eigenvalues --- 0.48834 0.73497 0.92009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.01290342D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80280 0.26169 -0.06449 Iteration 1 RMS(Cart)= 0.00182390 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85885 0.00006 -0.00001 0.00004 0.00003 2.85888 R2 2.53085 0.00001 -0.00003 0.00006 0.00003 2.53088 R3 2.05265 0.00000 -0.00002 0.00001 -0.00001 2.05264 R4 2.06487 -0.00001 -0.00002 -0.00001 -0.00002 2.06485 R5 2.93939 -0.00001 -0.00010 0.00025 0.00015 2.93954 R6 2.94683 0.00000 -0.00003 0.00036 0.00032 2.94715 R7 2.85867 0.00007 0.00001 0.00026 0.00026 2.85893 R8 2.06481 0.00000 -0.00002 0.00002 0.00000 2.06481 R9 2.93909 0.00004 0.00015 -0.00011 0.00004 2.93913 R10 2.94868 -0.00022 0.00022 -0.00164 -0.00141 2.94727 R11 2.05267 0.00000 -0.00003 0.00003 0.00001 2.05268 R12 2.07248 0.00001 0.00002 -0.00006 -0.00004 2.07245 R13 2.06778 0.00000 -0.00005 0.00005 0.00000 2.06779 R14 2.94211 -0.00001 -0.00001 -0.00003 -0.00004 2.94206 R15 2.07262 -0.00001 -0.00002 -0.00002 -0.00004 2.07258 R16 2.06773 0.00000 -0.00001 -0.00001 -0.00002 2.06770 R17 2.07083 0.00004 -0.00001 0.00002 0.00001 2.07084 R18 2.90827 0.00010 0.00002 0.00050 0.00052 2.90879 R19 2.87460 -0.00008 0.00004 -0.00057 -0.00054 2.87406 R20 2.07074 0.00004 -0.00011 0.00031 0.00020 2.07094 R21 2.87372 0.00010 -0.00003 0.00048 0.00046 2.87418 R22 2.62676 0.00012 0.00054 -0.00022 0.00032 2.62708 R23 2.26276 0.00030 -0.00021 0.00082 0.00061 2.26337 R24 2.62741 -0.00010 0.00010 -0.00061 -0.00050 2.62691 R25 2.26320 -0.00010 -0.00038 0.00013 -0.00025 2.26295 A1 1.99852 0.00001 -0.00008 0.00015 0.00007 1.99859 A2 2.11882 0.00001 0.00001 0.00002 0.00003 2.11885 A3 2.16584 -0.00002 0.00007 -0.00017 -0.00010 2.16574 A4 1.96608 0.00001 -0.00012 0.00032 0.00020 1.96628 A5 1.88838 -0.00001 -0.00027 -0.00034 -0.00060 1.88778 A6 1.88923 -0.00003 0.00014 0.00001 0.00015 1.88938 A7 1.94608 -0.00001 -0.00003 -0.00004 -0.00007 1.94602 A8 1.91426 0.00003 0.00013 0.00001 0.00015 1.91440 A9 1.85566 0.00001 0.00016 0.00002 0.00018 1.85583 A10 1.96701 -0.00002 0.00014 -0.00062 -0.00048 1.96653 A11 1.88593 -0.00001 0.00015 0.00025 0.00040 1.88633 A12 1.89012 0.00000 0.00005 -0.00043 -0.00038 1.88974 A13 1.94645 0.00000 0.00010 -0.00010 0.00000 1.94645 A14 1.91337 -0.00001 -0.00021 0.00057 0.00036 1.91373 A15 1.85684 0.00004 -0.00024 0.00036 0.00012 1.85696 A16 1.99857 -0.00002 0.00009 -0.00013 -0.00003 1.99853 A17 2.16569 0.00001 -0.00006 0.00011 0.00005 2.16573 A18 2.11893 0.00001 -0.00004 0.00003 -0.00001 2.11892 A19 1.91254 -0.00003 0.00016 -0.00060 -0.00044 1.91210 A20 1.90148 0.00003 -0.00002 0.00051 0.00050 1.90198 A21 1.91054 0.00002 -0.00004 0.00024 0.00020 1.91074 A22 1.86690 0.00000 -0.00006 0.00007 0.00000 1.86691 A23 1.93731 -0.00001 0.00004 -0.00040 -0.00036 1.93695 A24 1.93433 -0.00001 -0.00008 0.00018 0.00010 1.93443 A25 1.91108 0.00000 0.00004 -0.00015 -0.00011 1.91097 A26 1.91027 0.00000 0.00009 0.00016 0.00025 1.91052 A27 1.90390 -0.00002 -0.00009 -0.00029 -0.00038 1.90352 A28 1.93628 0.00000 0.00000 0.00034 0.00034 1.93662 A29 1.93490 0.00002 -0.00002 -0.00018 -0.00020 1.93469 A30 1.86668 0.00000 -0.00003 0.00013 0.00010 1.86678 A31 1.90696 0.00003 0.00019 -0.00031 -0.00012 1.90684 A32 1.91569 -0.00001 0.00016 -0.00020 -0.00004 1.91565 A33 1.96274 0.00001 0.00012 0.00003 0.00015 1.96289 A34 1.97152 -0.00001 -0.00030 -0.00008 -0.00038 1.97114 A35 1.88377 0.00000 -0.00013 0.00056 0.00044 1.88420 A36 1.82287 -0.00002 -0.00007 0.00003 -0.00003 1.82283 A37 1.91607 0.00001 -0.00018 0.00027 0.00008 1.91616 A38 1.90600 0.00005 -0.00024 0.00120 0.00096 1.90696 A39 1.96153 -0.00001 0.00026 0.00119 0.00145 1.96298 A40 1.97266 -0.00007 0.00022 -0.00136 -0.00115 1.97152 A41 1.82261 0.00004 0.00032 -0.00028 0.00004 1.82265 A42 1.88471 -0.00003 -0.00034 -0.00110 -0.00144 1.88327 A43 1.91683 -0.00002 -0.00011 0.00012 0.00000 1.91683 A44 2.24517 -0.00003 -0.00014 0.00011 -0.00003 2.24515 A45 2.12117 0.00005 0.00025 -0.00022 0.00003 2.12120 A46 1.91724 -0.00008 -0.00023 -0.00006 -0.00028 1.91696 A47 2.24476 0.00009 0.00011 0.00023 0.00034 2.24510 A48 2.12117 0.00000 0.00011 -0.00015 -0.00005 2.12112 A49 1.94483 0.00009 0.00014 0.00031 0.00045 1.94527 D1 -3.11883 0.00003 0.00071 -0.00041 0.00030 -3.11853 D2 1.00492 0.00004 0.00102 -0.00033 0.00069 1.00561 D3 -0.99914 0.00005 0.00089 -0.00018 0.00072 -0.99842 D4 0.02538 0.00000 -0.00040 0.00005 -0.00035 0.02503 D5 -2.13405 0.00001 -0.00009 0.00013 0.00004 -2.13401 D6 2.14507 0.00002 -0.00021 0.00028 0.00007 2.14514 D7 0.00044 -0.00004 -0.00131 0.00097 -0.00034 0.00010 D8 -3.13866 -0.00001 -0.00036 0.00042 0.00006 -3.13860 D9 3.13934 -0.00001 -0.00017 0.00050 0.00033 3.13967 D10 0.00023 0.00002 0.00078 -0.00005 0.00073 0.00096 D11 -0.94923 -0.00001 -0.00021 -0.00148 -0.00169 -0.95092 D12 -3.07523 0.00000 -0.00030 -0.00190 -0.00220 -3.07743 D13 1.17105 0.00000 -0.00026 -0.00198 -0.00225 1.16881 D14 -3.12066 0.00000 0.00015 -0.00162 -0.00147 -3.12213 D15 1.03652 0.00000 0.00006 -0.00204 -0.00198 1.03454 D16 -1.00038 0.00000 0.00009 -0.00212 -0.00203 -1.00240 D17 1.07678 -0.00004 -0.00010 -0.00163 -0.00172 1.07506 D18 -1.04923 -0.00004 -0.00018 -0.00205 -0.00223 -1.05146 D19 -3.08613 -0.00003 -0.00015 -0.00213 -0.00228 -3.08841 D20 3.12149 -0.00002 0.00034 -0.00220 -0.00186 3.11964 D21 0.95074 -0.00001 0.00048 -0.00175 -0.00127 0.94947 D22 -1.07038 0.00001 0.00039 -0.00168 -0.00129 -1.07167 D23 -1.01033 -0.00001 0.00036 -0.00179 -0.00142 -1.01175 D24 3.10211 0.00000 0.00051 -0.00134 -0.00084 3.10127 D25 1.08099 0.00002 0.00041 -0.00127 -0.00086 1.08013 D26 1.09606 0.00001 0.00050 -0.00182 -0.00132 1.09474 D27 -1.07469 0.00001 0.00064 -0.00137 -0.00073 -1.07543 D28 -3.09581 0.00003 0.00055 -0.00130 -0.00075 -3.09657 D29 3.11656 0.00005 0.00062 0.00007 0.00070 3.11726 D30 -0.02745 0.00002 -0.00030 0.00061 0.00031 -0.02713 D31 -1.00787 0.00004 0.00095 -0.00029 0.00067 -1.00721 D32 2.13131 0.00000 0.00003 0.00025 0.00028 2.13159 D33 0.99677 0.00007 0.00077 0.00005 0.00082 0.99759 D34 -2.14724 0.00004 -0.00015 0.00058 0.00043 -2.14680 D35 3.08625 0.00000 -0.00004 -0.00222 -0.00226 3.08399 D36 -1.15987 0.00000 -0.00003 -0.00219 -0.00221 -1.16208 D37 0.95786 0.00001 -0.00016 -0.00149 -0.00165 0.95621 D38 -1.02582 -0.00003 0.00031 -0.00289 -0.00258 -1.02840 D39 1.01125 -0.00003 0.00032 -0.00286 -0.00254 1.00871 D40 3.12899 -0.00002 0.00019 -0.00216 -0.00198 3.12701 D41 1.05980 -0.00002 -0.00004 -0.00203 -0.00207 1.05773 D42 3.09687 -0.00001 -0.00004 -0.00200 -0.00203 3.09484 D43 -1.06858 0.00000 -0.00017 -0.00130 -0.00147 -1.07005 D44 -0.94629 -0.00004 0.00062 -0.00198 -0.00136 -0.94765 D45 -3.11808 0.00001 0.00063 -0.00125 -0.00062 -3.11871 D46 1.07402 0.00001 0.00105 -0.00144 -0.00039 1.07363 D47 -3.09882 -0.00001 0.00055 -0.00129 -0.00074 -3.09957 D48 1.01257 0.00003 0.00056 -0.00057 -0.00001 1.01256 D49 -1.07851 0.00003 0.00098 -0.00076 0.00022 -1.07828 D50 1.07733 -0.00004 0.00070 -0.00171 -0.00101 1.07632 D51 -1.09446 0.00001 0.00070 -0.00098 -0.00028 -1.09474 D52 3.09765 0.00001 0.00113 -0.00117 -0.00005 3.09760 D53 -0.00555 -0.00001 -0.00005 0.00216 0.00211 -0.00344 D54 2.10476 -0.00001 0.00010 0.00248 0.00258 2.10733 D55 -2.10704 0.00000 0.00005 0.00274 0.00279 -2.10425 D56 -2.11900 0.00001 -0.00025 0.00302 0.00277 -2.11623 D57 -0.00869 0.00002 -0.00010 0.00333 0.00323 -0.00546 D58 2.06270 0.00003 -0.00015 0.00359 0.00344 2.06614 D59 2.09222 0.00003 -0.00014 0.00307 0.00293 2.09515 D60 -2.08066 0.00003 0.00000 0.00339 0.00339 -2.07727 D61 -0.00927 0.00004 -0.00005 0.00365 0.00360 -0.00566 D62 -0.00273 0.00001 -0.00092 0.00252 0.00159 -0.00113 D63 2.12988 0.00004 -0.00121 0.00331 0.00210 2.13198 D64 -2.10926 -0.00001 -0.00132 0.00113 -0.00018 -2.10944 D65 -2.13550 -0.00001 -0.00108 0.00312 0.00204 -2.13347 D66 -0.00289 0.00002 -0.00137 0.00391 0.00254 -0.00035 D67 2.04115 -0.00003 -0.00147 0.00173 0.00027 2.04141 D68 2.10519 0.00001 -0.00074 0.00247 0.00173 2.10692 D69 -2.04539 0.00004 -0.00102 0.00326 0.00224 -2.04315 D70 -0.00135 -0.00001 -0.00113 0.00108 -0.00004 -0.00139 D71 2.09318 -0.00001 -0.00018 -0.00353 -0.00371 2.08948 D72 -1.04280 -0.00006 0.00049 -0.00543 -0.00494 -1.04774 D73 -2.08529 0.00004 0.00005 -0.00352 -0.00346 -2.08875 D74 1.06192 -0.00002 0.00072 -0.00542 -0.00470 1.05722 D75 0.01690 0.00001 -0.00039 -0.00332 -0.00371 0.01318 D76 -3.11909 -0.00005 0.00028 -0.00522 -0.00495 -3.12403 D77 -2.09052 -0.00003 0.00222 0.00068 0.00290 -2.08762 D78 1.04387 0.00007 0.00195 0.00370 0.00565 1.04952 D79 -0.01457 0.00001 0.00233 0.00145 0.00378 -0.01079 D80 3.11982 0.00010 0.00206 0.00447 0.00653 3.12635 D81 2.08926 -0.00007 0.00258 -0.00081 0.00177 2.09103 D82 -1.05954 0.00003 0.00231 0.00221 0.00452 -1.05501 D83 -0.02751 -0.00001 0.00195 0.00446 0.00642 -0.02110 D84 3.10894 0.00005 0.00133 0.00621 0.00755 3.11649 D85 0.02659 0.00000 -0.00273 -0.00372 -0.00645 0.02014 D86 -3.10840 -0.00009 -0.00248 -0.00650 -0.00898 -3.11738 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012157 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-2.820291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672583 0.984690 -1.074718 2 6 0 0.746078 0.572242 -0.749108 3 6 0 0.379319 3.135963 -0.904477 4 6 0 -0.861952 2.308096 -1.154855 5 1 0 -1.456015 0.247419 -1.224759 6 1 0 -1.817748 2.773971 -1.376910 7 1 0 0.196576 4.208888 -1.001036 8 1 0 0.871485 -0.512635 -0.713839 9 6 0 0.923895 2.774629 0.506869 10 1 0 1.858436 3.318515 0.690043 11 1 0 0.206156 3.109834 1.261733 12 6 0 1.146822 1.236564 0.599141 13 1 0 2.195100 1.004831 0.823405 14 1 0 0.545012 0.803406 1.403773 15 6 0 1.691173 1.175417 -1.833185 16 1 0 2.727265 0.905031 -1.600220 17 6 0 1.474191 2.696567 -1.924588 18 1 0 2.389634 3.270695 -1.742047 19 6 0 1.375461 0.662673 -3.229794 20 6 0 1.053514 2.933428 -3.366882 21 8 0 1.033845 1.726712 -4.056685 22 8 0 1.390651 -0.464793 -3.633689 23 8 0 0.763488 3.965073 -3.901306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512856 0.000000 3 C 2.400720 2.594478 0.000000 4 C 1.339285 2.400746 1.512881 0.000000 5 H 1.086208 2.276174 3.437255 2.145737 0.000000 6 H 2.145752 3.437288 2.276255 1.086230 2.556847 7 H 3.340107 3.686544 1.092651 2.181089 4.298179 8 H 2.180908 1.092670 3.686575 3.340033 2.501195 9 C 2.872985 2.541576 1.555321 2.483592 3.879343 10 H 3.868743 3.294012 2.182568 3.438765 4.907513 11 H 3.278326 3.282433 2.173277 2.761075 4.139912 12 C 2.485051 1.555537 2.541190 2.873996 3.328630 13 H 3.439023 2.181649 3.290039 3.867503 4.254326 14 H 2.767367 2.174572 3.285772 3.284847 3.349987 15 C 2.489777 1.559567 2.535192 2.874290 3.337088 16 H 3.441142 2.181798 3.312698 3.879358 4.251265 17 C 2.874272 2.534690 1.559629 2.490174 3.882550 18 H 3.879216 3.311926 2.181981 3.441541 4.919025 19 C 2.990407 2.560880 3.537876 3.466815 3.494261 20 C 3.468574 3.538708 2.561055 2.992176 4.254535 21 O 3.514914 3.515064 3.514372 3.514637 4.050619 22 O 3.592529 3.132367 4.629993 4.348305 3.796537 23 O 4.351388 4.631194 3.133049 3.595918 5.090290 6 7 8 9 10 6 H 0.000000 7 H 2.501553 0.000000 8 H 4.298071 4.778154 0.000000 9 C 3.326444 2.204511 3.506990 0.000000 10 H 4.252429 2.532645 4.197936 1.096691 0.000000 11 H 3.342368 2.515579 4.179453 1.094226 1.760797 12 C 3.880344 3.506885 2.204410 1.556873 2.202085 13 H 4.906546 4.193884 2.533333 2.201895 2.341851 14 H 4.147043 4.183518 2.514524 2.198570 2.925794 15 C 3.882794 3.482561 2.185028 2.936333 3.314744 16 H 4.919344 4.204625 2.497873 3.344752 3.438761 17 C 3.338085 2.184574 3.482548 2.494174 2.714914 18 H 4.252309 2.497760 4.204233 2.729853 2.489884 19 C 4.252922 4.351180 2.822299 4.315892 4.759400 20 C 3.497079 2.821058 4.352829 3.879171 4.153894 21 O 4.050868 4.024823 4.026867 4.683614 5.073974 22 O 5.086892 5.495449 2.966033 5.277873 5.764279 23 O 3.801852 2.965198 5.497406 4.568906 4.764183 11 12 13 14 15 11 H 0.000000 12 C 2.198413 0.000000 13 H 2.929004 1.096759 0.000000 14 H 2.335510 1.094182 1.760735 0.000000 15 C 3.940274 2.493245 2.709338 3.453980 0.000000 16 H 4.405442 2.728535 2.483369 3.714369 1.095841 17 C 3.454178 2.933937 3.306530 3.940231 1.539263 18 H 3.717008 3.341173 3.428342 4.402992 2.210508 19 C 5.246874 3.878450 4.149374 4.709501 1.520887 20 C 4.708844 4.314788 4.751969 5.249259 2.418561 21 O 5.557307 4.682918 5.068027 5.559501 2.383266 22 O 6.176256 4.568470 4.761578 5.263028 2.454062 23 O 5.262986 5.276906 5.756339 6.179623 3.594426 16 17 18 19 20 16 H 0.000000 17 C 2.210205 0.000000 18 H 2.393841 1.095893 0.000000 19 C 2.131108 2.418684 3.169183 0.000000 20 C 3.168111 1.520949 2.130506 2.297557 0.000000 21 O 3.094681 2.383350 3.095092 1.390190 1.390099 22 O 2.792481 3.594746 4.304666 1.197723 3.425310 23 O 4.302937 2.453900 2.790862 3.425096 1.197504 21 22 23 21 O 0.000000 22 O 2.260294 0.000000 23 O 2.259976 4.482037 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 -0.968067 0.671419 1.469704 2 6 0 -1.061802 1.297360 0.095606 3 6 0 -1.061200 -1.297117 0.098701 4 6 0 -0.967828 -0.667865 1.471338 5 1 0 -0.908812 1.281302 2.366575 6 1 0 -0.909215 -1.275543 2.369774 7 1 0 -1.034164 -2.388890 0.133121 8 1 0 -1.036402 2.389260 0.127798 9 6 0 -2.360351 -0.779680 -0.582100 10 1 0 -2.422344 -1.175274 -1.603077 11 1 0 -3.226339 -1.166718 -0.036576 12 6 0 -2.359351 0.777186 -0.586657 13 1 0 -2.415267 1.166554 -1.610448 14 1 0 -3.227787 1.168762 -0.048399 15 6 0 0.127573 0.769266 -0.763901 16 1 0 0.062716 1.195644 -1.771305 17 6 0 0.127251 -0.769996 -0.762793 18 1 0 0.061870 -1.198196 -1.769446 19 6 0 1.479823 1.148678 -0.180323 20 6 0 1.480271 -1.148879 -0.180496 21 8 0 2.205010 -0.000037 0.114953 22 8 0 1.924266 2.241091 0.028590 23 8 0 1.925453 -2.240946 0.027396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840697 0.8929334 0.6621170 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1341430077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000146 -0.000279 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758289351 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0091 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 -0.000050423 0.000030454 0.000057920 2 6 0.000076015 0.000017555 -0.000010648 3 6 0.000071681 -0.000017611 -0.000080913 4 6 -0.000033245 -0.000030955 -0.000039949 5 1 -0.000018848 0.000000194 0.000030686 6 1 0.000005110 -0.000005212 -0.000023257 7 1 -0.000040064 0.000013545 0.000045102 8 1 0.000004891 0.000001249 -0.000009018 9 6 -0.000060721 -0.000042805 0.000033094 10 1 0.000042307 0.000015475 -0.000039746 11 1 0.000049434 0.000015560 0.000020166 12 6 -0.000000151 0.000014920 -0.000023280 13 1 -0.000000421 0.000007627 0.000015596 14 1 -0.000020590 -0.000021641 -0.000023525 15 6 0.000014168 -0.000010606 0.000101431 16 1 0.000026384 -0.000025648 -0.000047232 17 6 0.000099028 0.000061653 -0.000030852 18 1 -0.000000830 -0.000021502 0.000024104 19 6 -0.000067865 -0.000210601 -0.000112324 20 6 -0.000104052 -0.000090090 0.000083177 21 8 0.000084481 -0.000075730 -0.000025292 22 8 -0.000022068 0.000250734 0.000098819 23 8 -0.000054220 0.000123434 -0.000044057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250734 RMS 0.000063051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271330 RMS 0.000029136 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.45D-06 DEPred=-2.82D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 4.0363D+00 7.7649D-02 Trust test= 8.69D-01 RLast= 2.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.00364 0.00513 0.00921 0.01399 Eigenvalues --- 0.01755 0.01889 0.02039 0.02784 0.03333 Eigenvalues --- 0.03703 0.03917 0.04519 0.04522 0.04666 Eigenvalues --- 0.04849 0.04930 0.04964 0.05084 0.05310 Eigenvalues --- 0.05534 0.06419 0.07689 0.07749 0.07789 Eigenvalues --- 0.08096 0.08269 0.08716 0.09453 0.10372 Eigenvalues --- 0.12221 0.15629 0.15997 0.16011 0.18521 Eigenvalues --- 0.19071 0.21580 0.21983 0.23372 0.24609 Eigenvalues --- 0.25086 0.25706 0.25990 0.26521 0.26989 Eigenvalues --- 0.27833 0.28370 0.29006 0.29572 0.31775 Eigenvalues --- 0.36907 0.37100 0.37210 0.37226 0.37231 Eigenvalues --- 0.37231 0.37231 0.37234 0.37267 0.37281 Eigenvalues --- 0.48855 0.78824 0.91871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.02392739D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85964 0.14298 -0.01915 0.01653 Iteration 1 RMS(Cart)= 0.00114903 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85888 0.00005 0.00003 0.00009 0.00013 2.85901 R2 2.53088 -0.00003 0.00000 -0.00005 -0.00004 2.53084 R3 2.05264 0.00001 0.00000 0.00003 0.00003 2.05267 R4 2.06485 0.00000 0.00000 -0.00001 0.00000 2.06484 R5 2.93954 -0.00003 -0.00005 -0.00010 -0.00015 2.93939 R6 2.94715 -0.00001 -0.00008 0.00016 0.00008 2.94723 R7 2.85893 0.00004 -0.00005 0.00028 0.00023 2.85916 R8 2.06481 0.00002 0.00000 0.00003 0.00004 2.06485 R9 2.93913 0.00002 -0.00001 0.00011 0.00011 2.93924 R10 2.94727 -0.00002 0.00025 -0.00087 -0.00062 2.94665 R11 2.05268 0.00000 0.00000 0.00000 0.00001 2.05268 R12 2.07245 0.00003 0.00001 0.00005 0.00006 2.07251 R13 2.06779 -0.00001 0.00000 -0.00001 -0.00001 2.06778 R14 2.94206 -0.00001 -0.00001 -0.00007 -0.00008 2.94198 R15 2.07258 -0.00001 0.00001 -0.00002 -0.00001 2.07256 R16 2.06770 0.00001 0.00001 0.00002 0.00002 2.06773 R17 2.07084 0.00002 0.00001 0.00006 0.00008 2.07092 R18 2.90879 0.00001 -0.00009 0.00035 0.00026 2.90904 R19 2.87406 0.00001 0.00013 -0.00021 -0.00008 2.87398 R20 2.07094 0.00000 -0.00004 0.00013 0.00009 2.07103 R21 2.87418 0.00001 -0.00006 0.00002 -0.00004 2.87414 R22 2.62708 -0.00003 -0.00012 0.00019 0.00007 2.62715 R23 2.26337 -0.00027 -0.00004 -0.00022 -0.00026 2.26311 R24 2.62691 0.00006 0.00006 -0.00003 0.00003 2.62694 R25 2.26295 0.00014 0.00010 -0.00005 0.00005 2.26301 A1 1.99859 0.00000 -0.00001 -0.00004 -0.00005 1.99854 A2 2.11885 0.00001 0.00000 0.00010 0.00010 2.11896 A3 2.16574 -0.00001 0.00001 -0.00006 -0.00005 2.16569 A4 1.96628 0.00000 -0.00002 0.00006 0.00003 1.96631 A5 1.88778 -0.00001 0.00009 -0.00064 -0.00055 1.88723 A6 1.88938 0.00001 -0.00009 0.00025 0.00016 1.88954 A7 1.94602 0.00000 0.00002 0.00001 0.00003 1.94605 A8 1.91440 0.00000 -0.00004 -0.00002 -0.00006 1.91435 A9 1.85583 0.00001 0.00004 0.00037 0.00041 1.85624 A10 1.96653 -0.00001 0.00005 -0.00039 -0.00034 1.96619 A11 1.88633 0.00000 -0.00006 0.00055 0.00049 1.88682 A12 1.88974 0.00001 0.00010 -0.00041 -0.00031 1.88942 A13 1.94645 -0.00001 -0.00002 -0.00028 -0.00029 1.94616 A14 1.91373 0.00001 -0.00003 0.00053 0.00050 1.91423 A15 1.85696 0.00000 -0.00004 0.00001 -0.00003 1.85693 A16 1.99853 -0.00001 -0.00001 -0.00001 -0.00002 1.99851 A17 2.16573 0.00000 0.00000 -0.00002 -0.00002 2.16571 A18 2.11892 0.00001 0.00000 0.00004 0.00004 2.11896 A19 1.91210 -0.00001 -0.00001 -0.00053 -0.00055 1.91155 A20 1.90198 0.00001 -0.00001 0.00043 0.00042 1.90240 A21 1.91074 -0.00001 -0.00002 0.00021 0.00018 1.91092 A22 1.86691 0.00000 0.00000 -0.00005 -0.00005 1.86686 A23 1.93695 0.00001 0.00003 -0.00023 -0.00020 1.93675 A24 1.93443 0.00000 0.00002 0.00017 0.00019 1.93462 A25 1.91097 0.00001 0.00001 -0.00019 -0.00018 1.91079 A26 1.91052 0.00000 -0.00001 0.00031 0.00029 1.91082 A27 1.90352 -0.00002 0.00003 -0.00046 -0.00043 1.90309 A28 1.93662 -0.00001 -0.00005 0.00018 0.00013 1.93674 A29 1.93469 0.00001 0.00003 0.00005 0.00009 1.93478 A30 1.86678 0.00000 -0.00001 0.00011 0.00010 1.86688 A31 1.90684 0.00002 0.00010 0.00015 0.00025 1.90709 A32 1.91565 0.00000 0.00004 0.00015 0.00018 1.91583 A33 1.96289 -0.00001 -0.00009 -0.00015 -0.00024 1.96265 A34 1.97114 0.00001 0.00009 0.00010 0.00019 1.97133 A35 1.88420 0.00000 -0.00011 -0.00018 -0.00030 1.88390 A36 1.82283 -0.00001 -0.00002 -0.00009 -0.00011 1.82272 A37 1.91616 0.00000 -0.00004 -0.00020 -0.00024 1.91592 A38 1.90696 0.00001 -0.00019 0.00061 0.00042 1.90738 A39 1.96298 -0.00004 -0.00032 0.00002 -0.00029 1.96269 A40 1.97152 -0.00001 0.00022 -0.00049 -0.00028 1.97124 A41 1.82265 0.00001 -0.00001 0.00006 0.00005 1.82270 A42 1.88327 0.00003 0.00035 -0.00004 0.00031 1.88358 A43 1.91683 0.00002 0.00002 0.00004 0.00006 1.91689 A44 2.24515 -0.00001 0.00000 -0.00004 -0.00005 2.24510 A45 2.12120 0.00000 -0.00002 0.00000 -0.00001 2.12119 A46 1.91696 -0.00002 0.00005 -0.00012 -0.00007 1.91689 A47 2.24510 -0.00001 -0.00003 -0.00005 -0.00008 2.24502 A48 2.12112 0.00003 -0.00002 0.00017 0.00015 2.12127 A49 1.94527 0.00000 -0.00007 0.00005 -0.00002 1.94525 D1 -3.11853 0.00002 -0.00006 0.00105 0.00099 -3.11754 D2 1.00561 0.00003 -0.00013 0.00146 0.00133 1.00694 D3 -0.99842 0.00002 -0.00018 0.00123 0.00105 -0.99737 D4 0.02503 0.00001 0.00012 0.00057 0.00068 0.02571 D5 -2.13401 0.00001 0.00004 0.00098 0.00102 -2.13300 D6 2.14514 0.00001 -0.00001 0.00075 0.00074 2.14588 D7 0.00010 -0.00002 0.00011 -0.00126 -0.00115 -0.00105 D8 -3.13860 -0.00002 -0.00004 -0.00099 -0.00103 -3.13964 D9 3.13967 -0.00001 -0.00007 -0.00076 -0.00083 3.13884 D10 0.00096 0.00000 -0.00022 -0.00049 -0.00071 0.00025 D11 -0.95092 -0.00001 0.00023 -0.00182 -0.00158 -0.95250 D12 -3.07743 -0.00001 0.00030 -0.00211 -0.00181 -3.07924 D13 1.16881 0.00000 0.00030 -0.00215 -0.00185 1.16695 D14 -3.12213 0.00000 0.00019 -0.00144 -0.00125 -3.12338 D15 1.03454 0.00000 0.00025 -0.00174 -0.00149 1.03306 D16 -1.00240 0.00001 0.00025 -0.00178 -0.00153 -1.00393 D17 1.07506 0.00000 0.00020 -0.00165 -0.00146 1.07360 D18 -1.05146 0.00000 0.00026 -0.00195 -0.00169 -1.05314 D19 -3.08841 0.00001 0.00026 -0.00199 -0.00173 -3.09013 D20 3.11964 0.00002 0.00050 -0.00055 -0.00005 3.11959 D21 0.94947 0.00000 0.00031 -0.00089 -0.00058 0.94889 D22 -1.07167 0.00001 0.00036 -0.00078 -0.00041 -1.07208 D23 -1.01175 0.00001 0.00040 -0.00034 0.00006 -1.01169 D24 3.10127 -0.00001 0.00020 -0.00067 -0.00047 3.10080 D25 1.08013 0.00001 0.00026 -0.00056 -0.00030 1.07983 D26 1.09474 0.00002 0.00042 -0.00012 0.00030 1.09504 D27 -1.07543 0.00000 0.00022 -0.00045 -0.00023 -1.07565 D28 -3.09657 0.00002 0.00028 -0.00034 -0.00006 -3.09662 D29 3.11726 0.00003 -0.00011 0.00159 0.00148 3.11874 D30 -0.02713 0.00002 0.00004 0.00133 0.00137 -0.02576 D31 -1.00721 0.00001 -0.00014 0.00137 0.00124 -1.00597 D32 2.13159 0.00001 0.00001 0.00111 0.00112 2.13271 D33 0.99759 0.00002 -0.00017 0.00146 0.00129 0.99888 D34 -2.14680 0.00001 -0.00002 0.00119 0.00117 -2.14563 D35 3.08399 0.00000 0.00026 -0.00219 -0.00193 3.08206 D36 -1.16208 0.00000 0.00025 -0.00231 -0.00206 -1.16414 D37 0.95621 0.00001 0.00024 -0.00170 -0.00145 0.95476 D38 -1.02840 -0.00002 0.00027 -0.00248 -0.00221 -1.03060 D39 1.00871 -0.00002 0.00026 -0.00260 -0.00234 1.00638 D40 3.12701 -0.00001 0.00026 -0.00199 -0.00173 3.12528 D41 1.05773 0.00000 0.00020 -0.00199 -0.00179 1.05594 D42 3.09484 -0.00001 0.00019 -0.00210 -0.00192 3.09292 D43 -1.07005 0.00000 0.00018 -0.00150 -0.00131 -1.07136 D44 -0.94765 0.00000 0.00028 -0.00109 -0.00081 -0.94846 D45 -3.11871 0.00000 0.00017 -0.00075 -0.00059 -3.11929 D46 1.07363 -0.00002 0.00006 -0.00113 -0.00107 1.07256 D47 -3.09957 0.00000 0.00018 -0.00068 -0.00050 -3.10007 D48 1.01256 0.00000 0.00006 -0.00034 -0.00028 1.01228 D49 -1.07828 -0.00001 -0.00005 -0.00072 -0.00077 -1.07905 D50 1.07632 0.00000 0.00024 -0.00065 -0.00041 1.07591 D51 -1.09474 0.00000 0.00012 -0.00031 -0.00019 -1.09492 D52 3.09760 -0.00001 0.00001 -0.00069 -0.00067 3.09693 D53 -0.00344 0.00000 -0.00028 0.00201 0.00173 -0.00171 D54 2.10733 0.00001 -0.00032 0.00238 0.00206 2.10939 D55 -2.10425 0.00001 -0.00035 0.00266 0.00232 -2.10193 D56 -2.11623 0.00002 -0.00027 0.00268 0.00242 -2.11382 D57 -0.00546 0.00002 -0.00031 0.00306 0.00274 -0.00272 D58 2.06614 0.00003 -0.00034 0.00334 0.00301 2.06914 D59 2.09515 0.00001 -0.00030 0.00279 0.00249 2.09764 D60 -2.07727 0.00002 -0.00034 0.00316 0.00282 -2.07445 D61 -0.00566 0.00003 -0.00037 0.00344 0.00308 -0.00259 D62 -0.00113 -0.00001 -0.00037 0.00103 0.00065 -0.00048 D63 2.13198 0.00000 -0.00050 0.00133 0.00083 2.13281 D64 -2.10944 0.00004 0.00003 0.00107 0.00109 -2.10835 D65 -2.13347 -0.00003 -0.00058 0.00065 0.00007 -2.13340 D66 -0.00035 -0.00003 -0.00071 0.00095 0.00025 -0.00010 D67 2.04141 0.00001 -0.00018 0.00069 0.00051 2.04192 D68 2.10692 -0.00003 -0.00048 0.00088 0.00040 2.10732 D69 -2.04315 -0.00002 -0.00060 0.00118 0.00058 -2.04257 D70 -0.00139 0.00002 -0.00008 0.00092 0.00084 -0.00055 D71 2.08948 -0.00001 0.00066 0.00088 0.00154 2.09101 D72 -1.04774 -0.00001 0.00066 0.00087 0.00153 -1.04621 D73 -2.08875 0.00000 0.00065 0.00085 0.00150 -2.08725 D74 1.05722 0.00000 0.00064 0.00085 0.00149 1.05871 D75 0.01318 0.00000 0.00068 0.00083 0.00151 0.01470 D76 -3.12403 0.00000 0.00068 0.00083 0.00150 -3.12253 D77 -2.08762 -0.00002 -0.00032 -0.00223 -0.00255 -2.09017 D78 1.04952 0.00000 -0.00065 -0.00142 -0.00207 1.04745 D79 -0.01079 -0.00003 -0.00054 -0.00242 -0.00296 -0.01375 D80 3.12635 -0.00001 -0.00087 -0.00161 -0.00248 3.12387 D81 2.09103 -0.00002 -0.00012 -0.00298 -0.00310 2.08793 D82 -1.05501 0.00000 -0.00045 -0.00217 -0.00262 -1.05764 D83 -0.02110 -0.00003 -0.00108 -0.00248 -0.00356 -0.02465 D84 3.11649 -0.00003 -0.00107 -0.00248 -0.00355 3.11294 D85 0.02014 0.00004 0.00102 0.00311 0.00413 0.02427 D86 -3.11738 0.00002 0.00132 0.00237 0.00370 -3.11368 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007458 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-8.316117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672457 0.984695 -1.074624 2 6 0 0.746317 0.572270 -0.749166 3 6 0 0.379637 3.135961 -0.904498 4 6 0 -0.861622 2.308059 -1.155543 5 1 0 -1.456049 0.247482 -1.224251 6 1 0 -1.817221 2.773911 -1.378514 7 1 0 0.196405 4.208886 -1.000342 8 1 0 0.871859 -0.512599 -0.714199 9 6 0 0.924611 2.774386 0.506694 10 1 0 1.860054 3.317244 0.688509 11 1 0 0.208190 3.110908 1.262220 12 6 0 1.146078 1.236184 0.599483 13 1 0 2.193779 1.003448 0.825363 14 1 0 0.542505 0.803507 1.403068 15 6 0 1.691554 1.175826 -1.832969 16 1 0 2.727752 0.905550 -1.600154 17 6 0 1.474143 2.697032 -1.924702 18 1 0 2.389723 3.271202 -1.742688 19 6 0 1.376120 0.662898 -3.229525 20 6 0 1.052384 2.933419 -3.366738 21 8 0 1.036207 1.726971 -4.057132 22 8 0 1.390290 -0.464635 -3.632865 23 8 0 0.759541 3.964611 -3.900563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512923 0.000000 3 C 2.400790 2.594435 0.000000 4 C 1.339263 2.400745 1.513001 0.000000 5 H 1.086226 2.276314 3.437338 2.145703 0.000000 6 H 2.145723 3.437299 2.276391 1.086233 2.556772 7 H 3.340037 3.686525 1.092670 2.180975 4.298076 8 H 2.180988 1.092669 3.686528 3.340038 2.501406 9 C 2.873011 2.541317 1.555377 2.484175 3.879298 10 H 3.868208 3.292750 2.182239 3.438968 4.906997 11 H 3.279811 3.283281 2.173635 2.763086 4.141429 12 C 2.484542 1.555457 2.541366 2.874003 3.327852 13 H 3.438839 2.181789 3.291070 3.868007 4.253662 14 H 2.765487 2.174194 3.285077 3.283556 3.347563 15 C 2.490013 1.559609 2.534820 2.873946 3.337628 16 H 3.441492 2.182049 3.312448 3.879216 4.251887 17 C 2.874478 2.535001 1.559300 2.489720 3.882905 18 H 3.879609 3.312416 2.182040 3.441458 4.919514 19 C 2.990621 2.560673 3.537622 3.466330 3.494978 20 C 3.467908 3.538415 2.560514 2.990631 4.254026 21 O 3.516512 3.515681 3.515030 3.515485 4.052831 22 O 3.591667 3.131388 4.629222 4.346960 3.796074 23 O 4.349305 4.630276 3.131676 3.592697 5.088078 6 7 8 9 10 6 H 0.000000 7 H 2.501371 0.000000 8 H 4.298094 4.778131 0.000000 9 C 3.327409 2.204366 3.506799 0.000000 10 H 4.253251 2.532779 4.196644 1.096724 0.000000 11 H 3.345046 2.514931 4.180489 1.094223 1.760787 12 C 3.880491 3.506890 2.204359 1.556831 2.201930 13 H 4.907110 4.194941 2.533007 2.201944 2.341741 14 H 4.145841 4.182436 2.514643 2.198604 2.926672 15 C 3.882255 3.482556 2.185023 2.935579 3.312388 16 H 4.919011 4.204702 2.498080 3.344051 3.436153 17 C 3.337260 2.184664 3.482786 2.493924 2.713385 18 H 4.251858 2.498194 4.204623 2.730037 2.488652 19 C 4.252063 4.351439 2.821867 4.315273 4.757177 20 C 3.494725 2.821231 4.352424 3.878800 4.152671 21 O 4.051311 4.026058 4.027144 4.683807 5.072357 22 O 5.085115 5.495211 2.964740 5.276748 5.761733 23 O 3.797130 2.964469 5.496448 4.568129 4.763380 11 12 13 14 15 11 H 0.000000 12 C 2.198509 0.000000 13 H 2.928275 1.096752 0.000000 14 H 2.335745 1.094193 1.760803 0.000000 15 C 3.940191 2.493594 2.710843 3.454109 0.000000 16 H 4.405108 2.729362 2.485527 3.715516 1.095882 17 C 3.454041 2.934828 3.308921 3.940488 1.539400 18 H 3.716753 3.342711 3.431615 4.404261 2.210473 19 C 5.247150 3.878515 4.150501 4.709098 1.520843 20 C 4.708653 4.315124 4.754080 5.248576 2.418702 21 O 5.558453 4.683696 5.069735 5.559704 2.383305 22 O 6.176061 4.567844 4.762002 5.261895 2.453874 23 O 5.261856 5.276755 5.758463 6.178041 3.594568 16 17 18 19 20 16 H 0.000000 17 C 2.210492 0.000000 18 H 2.393927 1.095941 0.000000 19 C 2.130878 2.418652 3.168806 0.000000 20 C 3.168584 1.520930 2.130754 2.297586 0.000000 21 O 3.093994 2.383289 3.094077 1.390225 1.390116 22 O 2.792513 3.594579 4.304430 1.197587 3.425168 23 O 4.303904 2.453862 2.791905 3.425168 1.197532 21 22 23 21 O 0.000000 22 O 2.260202 0.000000 23 O 2.260109 4.481934 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 -0.967903 0.670283 1.470116 2 6 0 -1.061885 1.297090 0.096355 3 6 0 -1.060721 -1.297345 0.097666 4 6 0 -0.966557 -0.668979 1.470787 5 1 0 -0.909045 1.279534 2.367465 6 1 0 -0.906695 -1.277237 2.368752 7 1 0 -1.034213 -2.389162 0.131741 8 1 0 -1.036406 2.388968 0.129170 9 6 0 -2.359902 -0.779469 -0.582870 10 1 0 -2.420491 -1.173343 -1.604631 11 1 0 -3.226203 -1.168137 -0.039009 12 6 0 -2.359978 0.777361 -0.585028 13 1 0 -2.417828 1.168394 -1.608068 14 1 0 -3.227642 1.167602 -0.044538 15 6 0 0.127175 0.769490 -0.763967 16 1 0 0.062183 1.196413 -1.771176 17 6 0 0.127460 -0.769910 -0.763412 18 1 0 0.062516 -1.197514 -1.770399 19 6 0 1.479451 1.149047 -0.180659 20 6 0 1.480282 -1.148539 -0.180539 21 8 0 2.205916 0.000466 0.112150 22 8 0 1.922991 2.241378 0.029815 23 8 0 1.924756 -2.240555 0.029285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841276 0.8931193 0.6622147 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1621952853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 -0.000069 -0.000096 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758290030 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0091 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 -0.000008195 0.000001588 -0.000053816 2 6 0.000052030 0.000024114 0.000022461 3 6 -0.000043029 0.000013051 -0.000016436 4 6 -0.000025118 0.000002807 0.000071955 5 1 0.000002948 -0.000001454 0.000006147 6 1 0.000004702 0.000000119 0.000013563 7 1 -0.000005148 0.000003764 0.000010614 8 1 -0.000001014 0.000000424 -0.000009477 9 6 -0.000028989 -0.000013186 0.000028770 10 1 0.000021410 0.000012280 -0.000020828 11 1 0.000031176 0.000005119 0.000004702 12 6 0.000004468 0.000005495 -0.000034015 13 1 0.000004955 0.000010829 0.000016563 14 1 0.000001165 -0.000006513 -0.000005857 15 6 -0.000033516 0.000005904 0.000083332 16 1 0.000000433 -0.000000364 -0.000017267 17 6 0.000129783 -0.000020283 -0.000008607 18 1 -0.000032071 -0.000013246 0.000000965 19 6 -0.000043729 -0.000018764 -0.000066764 20 6 0.000029941 -0.000060406 0.000020994 21 8 -0.000028554 -0.000046105 -0.000013837 22 8 0.000005179 0.000034189 0.000003520 23 8 -0.000038827 0.000060641 -0.000036682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129783 RMS 0.000031962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076481 RMS 0.000013055 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.79D-07 DEPred=-8.32D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.60D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00336 0.00577 0.00921 0.01466 Eigenvalues --- 0.01845 0.02024 0.02104 0.02751 0.03331 Eigenvalues --- 0.03784 0.04121 0.04511 0.04525 0.04648 Eigenvalues --- 0.04914 0.04957 0.04992 0.05114 0.05309 Eigenvalues --- 0.05541 0.06372 0.07598 0.07767 0.07796 Eigenvalues --- 0.08147 0.08288 0.08693 0.09467 0.10518 Eigenvalues --- 0.12210 0.15630 0.16004 0.16017 0.18540 Eigenvalues --- 0.19203 0.21807 0.22421 0.23822 0.24635 Eigenvalues --- 0.25064 0.25843 0.26010 0.26585 0.27093 Eigenvalues --- 0.27963 0.28715 0.29037 0.29586 0.31765 Eigenvalues --- 0.36953 0.37131 0.37209 0.37226 0.37230 Eigenvalues --- 0.37231 0.37232 0.37234 0.37268 0.37313 Eigenvalues --- 0.48839 0.77794 0.92698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.77027937D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92864 0.10273 -0.03149 -0.03064 0.03076 Iteration 1 RMS(Cart)= 0.00060995 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85901 0.00002 0.00007 0.00004 0.00010 2.85911 R2 2.53084 0.00000 0.00002 -0.00002 0.00000 2.53084 R3 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R4 2.06484 0.00000 0.00000 0.00000 -0.00001 2.06484 R5 2.93939 -0.00001 -0.00004 0.00001 -0.00003 2.93936 R6 2.94723 -0.00003 -0.00006 -0.00008 -0.00014 2.94709 R7 2.85916 0.00000 -0.00004 0.00011 0.00007 2.85923 R8 2.06485 0.00000 0.00000 0.00001 0.00002 2.06486 R9 2.93924 0.00000 -0.00001 0.00002 0.00002 2.93925 R10 2.94665 0.00006 0.00011 0.00006 0.00017 2.94682 R11 2.05268 -0.00001 0.00001 -0.00002 -0.00001 2.05267 R12 2.07251 0.00001 0.00001 0.00004 0.00005 2.07256 R13 2.06778 -0.00001 0.00001 -0.00004 -0.00003 2.06775 R14 2.94198 0.00000 -0.00002 -0.00002 -0.00004 2.94194 R15 2.07256 0.00000 0.00001 -0.00001 -0.00001 2.07255 R16 2.06773 0.00000 0.00000 0.00001 0.00001 2.06773 R17 2.07092 0.00000 0.00002 -0.00001 0.00002 2.07093 R18 2.90904 -0.00002 -0.00004 0.00004 -0.00001 2.90904 R19 2.87398 0.00006 0.00009 0.00010 0.00019 2.87417 R20 2.07103 -0.00003 -0.00003 -0.00004 -0.00007 2.07095 R21 2.87414 0.00003 0.00003 0.00010 0.00012 2.87426 R22 2.62715 -0.00003 -0.00013 -0.00001 -0.00014 2.62701 R23 2.26311 -0.00003 0.00012 -0.00019 -0.00007 2.26304 R24 2.62694 0.00002 -0.00003 0.00005 0.00003 2.62697 R25 2.26301 0.00008 0.00011 -0.00001 0.00010 2.26310 A1 1.99854 0.00000 0.00000 -0.00005 -0.00005 1.99849 A2 2.11896 0.00000 0.00001 0.00002 0.00003 2.11898 A3 2.16569 0.00000 -0.00001 0.00003 0.00002 2.16571 A4 1.96631 0.00000 0.00001 -0.00006 -0.00006 1.96626 A5 1.88723 0.00000 0.00003 -0.00021 -0.00019 1.88704 A6 1.88954 0.00000 -0.00013 0.00000 -0.00013 1.88941 A7 1.94605 0.00001 0.00001 0.00004 0.00005 1.94610 A8 1.91435 -0.00001 -0.00002 -0.00002 -0.00003 1.91431 A9 1.85624 0.00001 0.00011 0.00028 0.00038 1.85662 A10 1.96619 0.00000 -0.00001 -0.00005 -0.00007 1.96613 A11 1.88682 0.00000 -0.00003 0.00008 0.00005 1.88687 A12 1.88942 0.00000 0.00009 0.00010 0.00020 1.88962 A13 1.94616 0.00000 -0.00001 -0.00010 -0.00011 1.94605 A14 1.91423 0.00001 0.00001 0.00015 0.00016 1.91439 A15 1.85693 -0.00001 -0.00005 -0.00019 -0.00024 1.85669 A16 1.99851 0.00000 -0.00002 0.00002 0.00001 1.99852 A17 2.16571 0.00000 0.00002 -0.00001 0.00001 2.16572 A18 2.11896 0.00000 0.00000 -0.00001 -0.00001 2.11894 A19 1.91155 0.00000 -0.00012 -0.00019 -0.00030 1.91125 A20 1.90240 0.00000 0.00010 0.00021 0.00031 1.90271 A21 1.91092 -0.00001 0.00000 -0.00007 -0.00007 1.91085 A22 1.86686 0.00000 0.00000 -0.00002 -0.00002 1.86684 A23 1.93675 0.00000 -0.00003 0.00000 -0.00003 1.93672 A24 1.93462 0.00001 0.00005 0.00007 0.00012 1.93474 A25 1.91079 0.00001 0.00000 0.00007 0.00007 1.91086 A26 1.91082 0.00001 0.00003 0.00026 0.00029 1.91111 A27 1.90309 0.00000 -0.00003 -0.00027 -0.00030 1.90280 A28 1.93674 -0.00001 0.00000 -0.00003 -0.00003 1.93671 A29 1.93478 0.00000 0.00000 -0.00001 -0.00002 1.93476 A30 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86686 A31 1.90709 0.00000 0.00014 0.00012 0.00026 1.90735 A32 1.91583 0.00001 0.00005 0.00000 0.00005 1.91588 A33 1.96265 0.00000 -0.00012 0.00000 -0.00012 1.96253 A34 1.97133 -0.00001 0.00003 -0.00008 -0.00005 1.97128 A35 1.88390 0.00000 -0.00007 -0.00004 -0.00012 1.88379 A36 1.82272 -0.00001 -0.00004 -0.00001 -0.00005 1.82267 A37 1.91592 -0.00001 -0.00005 -0.00002 -0.00007 1.91585 A38 1.90738 0.00000 -0.00011 0.00009 -0.00002 1.90736 A39 1.96269 0.00000 -0.00015 0.00018 0.00003 1.96272 A40 1.97124 0.00001 0.00010 -0.00009 0.00002 1.97126 A41 1.82270 0.00000 0.00000 -0.00004 -0.00004 1.82266 A42 1.88358 0.00001 0.00021 -0.00012 0.00009 1.88366 A43 1.91689 0.00001 0.00003 0.00005 0.00009 1.91698 A44 2.24510 0.00000 -0.00002 0.00002 0.00000 2.24510 A45 2.12119 -0.00001 -0.00001 -0.00007 -0.00008 2.12110 A46 1.91689 0.00001 0.00001 0.00006 0.00007 1.91695 A47 2.24502 0.00000 0.00005 -0.00009 -0.00003 2.24499 A48 2.12127 -0.00001 -0.00006 0.00003 -0.00004 2.12123 A49 1.94525 -0.00002 0.00000 -0.00006 -0.00005 1.94520 D1 -3.11754 -0.00001 -0.00008 -0.00056 -0.00064 -3.11818 D2 1.00694 -0.00001 -0.00012 -0.00041 -0.00053 1.00641 D3 -0.99737 -0.00002 -0.00019 -0.00062 -0.00081 -0.99818 D4 0.02571 0.00000 0.00006 -0.00008 -0.00002 0.02570 D5 -2.13300 0.00000 0.00002 0.00007 0.00009 -2.13290 D6 2.14588 -0.00001 -0.00005 -0.00014 -0.00019 2.14569 D7 -0.00105 0.00002 0.00016 0.00095 0.00111 0.00006 D8 -3.13964 0.00000 0.00000 0.00034 0.00034 -3.13930 D9 3.13884 0.00001 0.00002 0.00045 0.00047 3.13930 D10 0.00025 -0.00001 -0.00014 -0.00016 -0.00030 -0.00006 D11 -0.95250 0.00000 0.00004 -0.00103 -0.00099 -0.95349 D12 -3.07924 0.00000 0.00003 -0.00121 -0.00118 -3.08042 D13 1.16695 0.00000 0.00002 -0.00117 -0.00115 1.16580 D14 -3.12338 0.00000 0.00001 -0.00082 -0.00082 -3.12420 D15 1.03306 0.00000 -0.00001 -0.00100 -0.00101 1.03205 D16 -1.00393 0.00000 -0.00001 -0.00097 -0.00098 -1.00491 D17 1.07360 0.00000 -0.00004 -0.00099 -0.00104 1.07256 D18 -1.05314 0.00001 -0.00006 -0.00117 -0.00123 -1.05438 D19 -3.09013 0.00001 -0.00006 -0.00114 -0.00120 -3.09133 D20 3.11959 0.00000 0.00043 -0.00022 0.00021 3.11980 D21 0.94889 0.00000 0.00027 -0.00020 0.00007 0.94896 D22 -1.07208 0.00000 0.00036 -0.00019 0.00017 -1.07191 D23 -1.01169 0.00000 0.00035 -0.00031 0.00003 -1.01166 D24 3.10080 0.00000 0.00018 -0.00029 -0.00011 3.10069 D25 1.07983 0.00000 0.00027 -0.00028 -0.00001 1.07982 D26 1.09504 0.00000 0.00041 -0.00011 0.00030 1.09534 D27 -1.07565 0.00000 0.00025 -0.00009 0.00015 -1.07550 D28 -3.09662 0.00000 0.00034 -0.00008 0.00025 -3.09637 D29 3.11874 -0.00001 -0.00008 -0.00043 -0.00052 3.11822 D30 -0.02576 0.00001 0.00007 0.00016 0.00023 -0.02554 D31 -1.00597 -0.00002 -0.00013 -0.00053 -0.00066 -1.00663 D32 2.13271 0.00000 0.00003 0.00006 0.00009 2.13280 D33 0.99888 -0.00003 -0.00015 -0.00066 -0.00081 0.99807 D34 -2.14563 -0.00001 0.00001 -0.00007 -0.00006 -2.14569 D35 3.08206 0.00000 -0.00004 -0.00108 -0.00112 3.08094 D36 -1.16414 0.00000 -0.00005 -0.00109 -0.00114 -1.16528 D37 0.95476 0.00001 0.00007 -0.00091 -0.00084 0.95392 D38 -1.03060 0.00000 -0.00009 -0.00115 -0.00124 -1.03184 D39 1.00638 -0.00001 -0.00010 -0.00116 -0.00125 1.00512 D40 3.12528 0.00000 0.00002 -0.00098 -0.00096 3.12432 D41 1.05594 0.00000 -0.00012 -0.00114 -0.00125 1.05469 D42 3.09292 0.00000 -0.00012 -0.00115 -0.00127 3.09165 D43 -1.07136 0.00001 0.00000 -0.00097 -0.00098 -1.07234 D44 -0.94846 0.00001 0.00022 -0.00017 0.00005 -0.94841 D45 -3.11929 0.00000 0.00019 -0.00011 0.00008 -3.11921 D46 1.07256 0.00000 0.00010 -0.00013 -0.00003 1.07253 D47 -3.10007 0.00000 0.00017 -0.00027 -0.00010 -3.10017 D48 1.01228 0.00000 0.00015 -0.00021 -0.00006 1.01222 D49 -1.07905 -0.00001 0.00005 -0.00023 -0.00017 -1.07922 D50 1.07591 0.00000 0.00020 -0.00012 0.00008 1.07599 D51 -1.09492 0.00000 0.00018 -0.00006 0.00012 -1.09480 D52 3.09693 -0.00001 0.00009 -0.00008 0.00001 3.09694 D53 -0.00171 0.00001 -0.00002 0.00143 0.00141 -0.00030 D54 2.10939 0.00001 0.00002 0.00179 0.00180 2.11119 D55 -2.10193 0.00001 0.00001 0.00173 0.00174 -2.10019 D56 -2.11382 0.00001 0.00014 0.00171 0.00185 -2.11196 D57 -0.00272 0.00002 0.00018 0.00207 0.00225 -0.00047 D58 2.06914 0.00001 0.00018 0.00201 0.00219 2.07133 D59 2.09764 0.00001 0.00013 0.00169 0.00182 2.09946 D60 -2.07445 0.00001 0.00017 0.00204 0.00221 -2.07224 D61 -0.00259 0.00001 0.00017 0.00199 0.00216 -0.00043 D62 -0.00048 0.00000 -0.00032 0.00046 0.00014 -0.00034 D63 2.13281 0.00000 -0.00042 0.00050 0.00008 2.13289 D64 -2.10835 0.00000 -0.00012 0.00028 0.00016 -2.10819 D65 -2.13340 -0.00001 -0.00055 0.00036 -0.00020 -2.13359 D66 -0.00010 -0.00001 -0.00066 0.00040 -0.00026 -0.00037 D67 2.04192 0.00000 -0.00036 0.00018 -0.00018 2.04174 D68 2.10732 0.00000 -0.00046 0.00045 0.00000 2.10731 D69 -2.04257 0.00000 -0.00056 0.00049 -0.00007 -2.04264 D70 -0.00055 0.00000 -0.00026 0.00028 0.00002 -0.00053 D71 2.09101 0.00000 0.00005 -0.00042 -0.00037 2.09064 D72 -1.04621 0.00000 -0.00032 -0.00031 -0.00062 -1.04683 D73 -2.08725 0.00000 0.00010 -0.00029 -0.00019 -2.08745 D74 1.05871 0.00000 -0.00027 -0.00018 -0.00045 1.05826 D75 0.01470 -0.00001 0.00008 -0.00041 -0.00034 0.01436 D76 -3.12253 -0.00001 -0.00029 -0.00030 -0.00059 -3.12312 D77 -2.09017 0.00001 0.00050 -0.00011 0.00039 -2.08977 D78 1.04745 0.00000 0.00066 -0.00042 0.00025 1.04770 D79 -0.01375 0.00000 0.00037 -0.00006 0.00031 -0.01344 D80 3.12387 -0.00001 0.00053 -0.00037 0.00016 3.12403 D81 2.08793 0.00001 0.00059 -0.00025 0.00034 2.08827 D82 -1.05764 0.00000 0.00075 -0.00055 0.00020 -1.05744 D83 -0.02465 0.00001 0.00016 0.00040 0.00056 -0.02409 D84 3.11294 0.00001 0.00050 0.00029 0.00079 3.11373 D85 0.02427 0.00000 -0.00034 -0.00021 -0.00055 0.02373 D86 -3.11368 0.00001 -0.00049 0.00008 -0.00041 -3.11409 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003314 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.788467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672278 0.984537 -1.075011 2 6 0 0.746536 0.572307 -0.749225 3 6 0 0.379546 3.135939 -0.904403 4 6 0 -0.861750 2.307907 -1.155079 5 1 0 -1.455722 0.247225 -1.224924 6 1 0 -1.817428 2.773681 -1.377831 7 1 0 0.196086 4.208850 -1.000061 8 1 0 0.872194 -0.512548 -0.714342 9 6 0 0.925050 2.774455 0.506617 10 1 0 1.861092 3.316694 0.687343 11 1 0 0.209613 3.111833 1.262667 12 6 0 1.145524 1.236150 0.599673 13 1 0 2.192816 1.002851 0.826841 14 1 0 0.540751 0.803839 1.402558 15 6 0 1.691704 1.175972 -1.832920 16 1 0 2.728013 0.905882 -1.600347 17 6 0 1.474110 2.697143 -1.924740 18 1 0 2.389580 3.271427 -1.742769 19 6 0 1.376199 0.662947 -3.229534 20 6 0 1.052184 2.933331 -3.366829 21 8 0 1.035692 1.726786 -4.057074 22 8 0 1.390988 -0.464503 -3.632977 23 8 0 0.759302 3.964513 -3.900768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512978 0.000000 3 C 2.400827 2.594411 0.000000 4 C 1.339260 2.400751 1.513040 0.000000 5 H 1.086226 2.276381 3.437384 2.145715 0.000000 6 H 2.145718 3.437311 2.276413 1.086225 2.556794 7 H 3.340040 3.686510 1.092678 2.180970 4.298082 8 H 2.180995 1.092666 3.686500 3.340027 2.501428 9 C 2.873467 2.541350 1.555385 2.484261 3.879846 10 H 3.868179 3.292054 2.182042 3.438900 4.907103 11 H 3.281441 3.284080 2.173856 2.763984 4.143359 12 C 2.484407 1.555443 2.541292 2.873493 3.327703 13 H 3.438916 2.181989 3.291690 3.868017 4.253533 14 H 2.764496 2.173965 3.284318 3.281880 3.346548 15 C 2.489876 1.559535 2.534832 2.874173 3.337442 16 H 3.441533 2.182185 3.312520 3.879476 4.251872 17 C 2.874377 2.534980 1.559391 2.490005 3.882751 18 H 3.879529 3.312397 2.182075 3.441642 4.919381 19 C 2.990259 2.560590 3.537688 3.466651 3.494433 20 C 3.467564 3.538320 2.560670 2.991009 4.253530 21 O 3.515793 3.515437 3.515050 3.515617 4.051829 22 O 3.591654 3.131505 4.629396 4.347535 3.795923 23 O 4.349089 4.630275 3.131924 3.593182 5.087701 6 7 8 9 10 6 H 0.000000 7 H 2.501331 0.000000 8 H 4.298091 4.778113 0.000000 9 C 3.327511 2.204304 3.506840 0.000000 10 H 4.253389 2.532888 4.195919 1.096749 0.000000 11 H 3.345963 2.514670 4.181353 1.094205 1.760781 12 C 3.879898 3.506783 2.204380 1.556808 2.201905 13 H 4.906983 4.195585 2.532928 2.201899 2.341660 14 H 4.143893 4.181563 2.514755 2.198573 2.927332 15 C 3.882498 3.482654 2.184929 2.935360 3.311058 16 H 4.919271 4.204830 2.498203 3.343881 3.434689 17 C 3.337543 2.184865 3.482741 2.493781 2.712301 18 H 4.252041 2.498358 4.204592 2.729756 2.487327 19 C 4.252442 4.351626 2.821702 4.315185 4.755987 20 C 3.495179 2.821603 4.352261 3.878787 4.151820 21 O 4.051497 4.026277 4.026812 4.683709 5.071349 22 O 5.085809 5.495477 2.964775 5.276759 5.760522 23 O 3.797740 2.964964 5.496375 4.568233 4.762811 11 12 13 14 15 11 H 0.000000 12 C 2.198562 0.000000 13 H 2.927601 1.096748 0.000000 14 H 2.335821 1.094197 1.760788 0.000000 15 C 3.940407 2.493881 2.712086 3.454199 0.000000 16 H 4.405157 2.730098 2.487384 3.716445 1.095890 17 C 3.454054 2.935154 3.310342 3.940390 1.539395 18 H 3.716231 3.343212 3.433374 4.404571 2.210450 19 C 5.247650 3.878736 4.151695 4.708938 1.520943 20 C 4.708930 4.315353 4.755488 5.248176 2.418713 21 O 5.558813 4.683811 5.071060 5.559171 2.383403 22 O 6.176824 4.568129 4.762986 5.261958 2.453934 23 O 5.262155 5.277035 5.759921 6.177612 3.594625 16 17 18 19 20 16 H 0.000000 17 C 2.210457 0.000000 18 H 2.393872 1.095902 0.000000 19 C 2.130885 2.418683 3.168845 0.000000 20 C 3.168503 1.520995 2.130846 2.297495 0.000000 21 O 3.094082 2.383411 3.094340 1.390152 1.390130 22 O 2.792343 3.594577 4.304329 1.197551 3.425040 23 O 4.303833 2.453948 2.791976 3.425121 1.197583 21 22 23 21 O 0.000000 22 O 2.260053 0.000000 23 O 2.260143 4.481843 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 -0.967439 0.670323 1.470104 2 6 0 -1.061731 1.297120 0.096299 3 6 0 -1.060914 -1.297291 0.097614 4 6 0 -0.967058 -0.668937 1.470804 5 1 0 -0.908221 1.279573 2.367430 6 1 0 -0.907444 -1.277221 2.368759 7 1 0 -1.034687 -2.389121 0.131765 8 1 0 -1.036087 2.388991 0.129131 9 6 0 -2.359830 -0.779289 -0.583353 10 1 0 -2.419268 -1.172415 -1.605497 11 1 0 -3.226549 -1.168642 -0.040686 12 6 0 -2.360222 0.777518 -0.584390 13 1 0 -2.419378 1.169245 -1.607085 14 1 0 -3.227357 1.167178 -0.042624 15 6 0 0.127165 0.769434 -0.764064 16 1 0 0.062430 1.196290 -1.771327 17 6 0 0.127420 -0.769961 -0.763482 18 1 0 0.062457 -1.197582 -1.770419 19 6 0 1.479522 1.148930 -0.180642 20 6 0 1.480263 -1.148565 -0.180472 21 8 0 2.205779 0.000425 0.112634 22 8 0 1.923320 2.241210 0.029341 23 8 0 1.924783 -2.240633 0.029281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841556 0.8930728 0.6621998 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1557649274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product endo 4_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000002 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758290193 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0091 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 -0.000005458 0.000004641 0.000020263 2 6 0.000015949 0.000017966 -0.000008682 3 6 -0.000059564 0.000017242 0.000021466 4 6 0.000021879 0.000006689 -0.000012811 5 1 0.000002408 -0.000001514 0.000011721 6 1 0.000001122 0.000003539 0.000011501 7 1 0.000007317 -0.000001308 -0.000004669 8 1 -0.000000713 -0.000002288 -0.000002318 9 6 0.000007742 -0.000003951 0.000007540 10 1 0.000009560 0.000001838 -0.000005988 11 1 0.000013318 0.000002898 0.000001310 12 6 0.000009032 -0.000006634 -0.000024014 13 1 0.000009268 0.000001694 0.000000559 14 1 0.000008850 -0.000002617 0.000001601 15 6 -0.000006794 0.000010962 0.000027314 16 1 -0.000008491 -0.000005928 -0.000002810 17 6 0.000050171 -0.000032276 -0.000031892 18 1 -0.000019864 0.000001717 0.000001699 19 6 -0.000003301 0.000010994 -0.000023871 20 6 -0.000015013 0.000024442 0.000000809 21 8 -0.000019146 0.000013084 0.000005560 22 8 -0.000006324 -0.000044340 0.000000678 23 8 -0.000011948 -0.000016850 0.000005032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059564 RMS 0.000016318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039872 RMS 0.000006501 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.63D-07 DEPred=-1.79D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 8.09D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00380 0.00566 0.00924 0.01471 Eigenvalues --- 0.01831 0.02020 0.02190 0.02731 0.03273 Eigenvalues --- 0.03763 0.04064 0.04468 0.04587 0.04671 Eigenvalues --- 0.04895 0.04941 0.05034 0.05101 0.05429 Eigenvalues --- 0.05543 0.06512 0.07498 0.07764 0.07790 Eigenvalues --- 0.08162 0.08350 0.08764 0.09475 0.10473 Eigenvalues --- 0.12239 0.15640 0.16004 0.16036 0.18544 Eigenvalues --- 0.19127 0.21848 0.22280 0.23805 0.24631 Eigenvalues --- 0.24965 0.25793 0.26024 0.26548 0.27381 Eigenvalues --- 0.27970 0.28621 0.29057 0.29584 0.31676 Eigenvalues --- 0.36948 0.37071 0.37223 0.37226 0.37231 Eigenvalues --- 0.37232 0.37233 0.37241 0.37248 0.37279 Eigenvalues --- 0.48867 0.80686 0.92519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.50649109D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95829 0.05093 -0.02597 0.00285 0.01390 Iteration 1 RMS(Cart)= 0.00022989 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85911 0.00000 0.00001 0.00001 0.00001 2.85913 R2 2.53084 0.00000 0.00000 0.00000 0.00000 2.53083 R3 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R4 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R5 2.93936 -0.00001 -0.00002 -0.00006 -0.00008 2.93928 R6 2.94709 -0.00002 -0.00001 -0.00006 -0.00007 2.94703 R7 2.85923 -0.00002 -0.00001 -0.00006 -0.00007 2.85916 R8 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R9 2.93925 0.00001 0.00001 0.00002 0.00003 2.93929 R10 2.94682 0.00002 0.00004 0.00008 0.00012 2.94695 R11 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R12 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R13 2.06775 0.00000 0.00000 -0.00001 -0.00001 2.06774 R14 2.94194 0.00000 0.00000 0.00002 0.00002 2.94196 R15 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R16 2.06773 0.00000 0.00000 0.00001 0.00001 2.06774 R17 2.07093 0.00000 0.00000 -0.00001 -0.00001 2.07093 R18 2.90904 -0.00001 -0.00001 -0.00003 -0.00004 2.90899 R19 2.87417 0.00002 0.00002 0.00005 0.00007 2.87423 R20 2.07095 -0.00001 -0.00001 -0.00003 -0.00004 2.07091 R21 2.87426 0.00000 -0.00001 0.00002 0.00000 2.87427 R22 2.62701 0.00001 0.00002 -0.00002 0.00000 2.62700 R23 2.26304 0.00004 -0.00001 0.00006 0.00004 2.26309 R24 2.62697 0.00000 0.00001 0.00001 0.00002 2.62698 R25 2.26310 -0.00002 -0.00001 -0.00001 -0.00001 2.26309 A1 1.99849 0.00000 -0.00001 0.00002 0.00001 1.99850 A2 2.11898 0.00000 0.00000 -0.00003 -0.00003 2.11895 A3 2.16571 0.00000 0.00000 0.00001 0.00001 2.16573 A4 1.96626 0.00000 -0.00001 -0.00003 -0.00004 1.96622 A5 1.88704 0.00000 0.00000 -0.00002 -0.00003 1.88701 A6 1.88941 0.00000 0.00000 0.00010 0.00010 1.88950 A7 1.94610 0.00000 0.00000 0.00003 0.00003 1.94613 A8 1.91431 0.00000 0.00000 -0.00003 -0.00003 1.91428 A9 1.85662 0.00000 0.00002 -0.00004 -0.00003 1.85660 A10 1.96613 0.00000 0.00001 0.00003 0.00004 1.96617 A11 1.88687 0.00001 0.00001 0.00006 0.00006 1.88694 A12 1.88962 0.00000 0.00001 -0.00007 -0.00006 1.88956 A13 1.94605 0.00000 0.00000 0.00003 0.00004 1.94609 A14 1.91439 0.00000 -0.00002 -0.00002 -0.00003 1.91435 A15 1.85669 -0.00001 -0.00002 -0.00004 -0.00005 1.85664 A16 1.99852 0.00000 0.00000 -0.00001 -0.00001 1.99851 A17 2.16572 0.00000 0.00000 0.00003 0.00003 2.16575 A18 2.11894 0.00000 0.00000 -0.00001 -0.00002 2.11893 A19 1.91125 0.00000 0.00001 -0.00006 -0.00005 1.91119 A20 1.90271 0.00000 0.00000 0.00004 0.00004 1.90275 A21 1.91085 0.00000 0.00000 0.00001 0.00001 1.91086 A22 1.86684 0.00000 0.00000 -0.00001 -0.00001 1.86682 A23 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A24 1.93474 0.00000 0.00000 0.00005 0.00004 1.93478 A25 1.91086 0.00000 0.00000 -0.00001 -0.00001 1.91085 A26 1.91111 0.00000 0.00000 0.00006 0.00006 1.91117 A27 1.90280 0.00000 0.00000 -0.00005 -0.00004 1.90275 A28 1.93671 0.00000 0.00000 0.00000 0.00000 1.93671 A29 1.93476 0.00000 0.00000 0.00001 0.00002 1.93478 A30 1.86686 0.00000 0.00000 -0.00002 -0.00002 1.86684 A31 1.90735 0.00000 0.00003 -0.00008 -0.00005 1.90730 A32 1.91588 0.00000 0.00002 -0.00002 0.00000 1.91588 A33 1.96253 0.00000 -0.00001 -0.00001 -0.00003 1.96251 A34 1.97128 0.00000 0.00000 0.00010 0.00010 1.97138 A35 1.88379 0.00000 -0.00003 0.00001 -0.00002 1.88377 A36 1.82267 0.00000 -0.00001 0.00002 0.00001 1.82268 A37 1.91585 0.00000 -0.00002 0.00003 0.00000 1.91585 A38 1.90736 0.00000 -0.00004 -0.00004 -0.00008 1.90728 A39 1.96272 -0.00001 -0.00004 -0.00018 -0.00022 1.96250 A40 1.97126 0.00000 0.00005 0.00006 0.00011 1.97136 A41 1.82266 0.00001 0.00002 0.00000 0.00002 1.82268 A42 1.88366 0.00001 0.00004 0.00013 0.00017 1.88384 A43 1.91698 -0.00001 -0.00001 -0.00002 -0.00003 1.91695 A44 2.24510 -0.00001 -0.00001 -0.00005 -0.00007 2.24503 A45 2.12110 0.00002 0.00002 0.00007 0.00009 2.12120 A46 1.91695 0.00000 -0.00001 -0.00001 -0.00002 1.91693 A47 2.24499 0.00000 0.00001 0.00002 0.00003 2.24502 A48 2.12123 0.00000 0.00000 -0.00001 -0.00001 2.12122 A49 1.94520 0.00001 0.00000 0.00002 0.00003 1.94523 D1 -3.11818 0.00000 0.00008 0.00002 0.00009 -3.11808 D2 1.00641 0.00000 0.00009 0.00001 0.00010 1.00651 D3 -0.99818 0.00000 0.00007 0.00002 0.00010 -0.99808 D4 0.02570 0.00000 0.00000 0.00011 0.00011 0.02580 D5 -2.13290 0.00000 0.00001 0.00010 0.00012 -2.13279 D6 2.14569 0.00000 0.00000 0.00011 0.00011 2.14580 D7 0.00006 -0.00001 -0.00013 0.00003 -0.00010 -0.00004 D8 -3.13930 0.00000 -0.00006 0.00006 0.00000 -3.13931 D9 3.13930 0.00000 -0.00005 -0.00006 -0.00012 3.13919 D10 -0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00008 D11 -0.95349 0.00000 0.00004 -0.00012 -0.00008 -0.95357 D12 -3.08042 0.00000 0.00004 -0.00016 -0.00011 -3.08054 D13 1.16580 0.00000 0.00004 -0.00014 -0.00010 1.16571 D14 -3.12420 0.00000 0.00005 -0.00009 -0.00004 -3.12424 D15 1.03205 0.00000 0.00006 -0.00012 -0.00007 1.03198 D16 -1.00491 0.00000 0.00006 -0.00011 -0.00005 -1.00496 D17 1.07256 0.00001 0.00004 -0.00004 0.00000 1.07256 D18 -1.05438 0.00000 0.00004 -0.00007 -0.00003 -1.05440 D19 -3.09133 0.00001 0.00004 -0.00006 -0.00001 -3.09135 D20 3.11980 0.00000 0.00012 -0.00022 -0.00010 3.11970 D21 0.94896 0.00000 0.00009 -0.00028 -0.00019 0.94877 D22 -1.07191 0.00000 0.00009 -0.00028 -0.00018 -1.07209 D23 -1.01166 0.00000 0.00011 -0.00021 -0.00011 -1.01176 D24 3.10069 0.00000 0.00008 -0.00027 -0.00020 3.10049 D25 1.07982 0.00000 0.00008 -0.00027 -0.00019 1.07963 D26 1.09534 0.00000 0.00012 -0.00022 -0.00011 1.09524 D27 -1.07550 0.00000 0.00009 -0.00028 -0.00019 -1.07569 D28 -3.09637 0.00000 0.00009 -0.00028 -0.00018 -3.09655 D29 3.11822 0.00000 0.00007 -0.00006 0.00000 3.11823 D30 -0.02554 -0.00001 0.00000 -0.00009 -0.00009 -0.02562 D31 -1.00663 0.00001 0.00009 0.00004 0.00012 -1.00650 D32 2.13280 0.00000 0.00002 0.00001 0.00003 2.13283 D33 0.99807 0.00000 0.00007 -0.00001 0.00006 0.99813 D34 -2.14569 -0.00001 0.00001 -0.00003 -0.00003 -2.14572 D35 3.08094 0.00000 0.00005 -0.00021 -0.00016 3.08078 D36 -1.16528 0.00000 0.00004 -0.00023 -0.00019 -1.16547 D37 0.95392 0.00000 0.00004 -0.00015 -0.00011 0.95381 D38 -1.03184 0.00000 0.00007 -0.00012 -0.00004 -1.03188 D39 1.00512 0.00000 0.00007 -0.00014 -0.00007 1.00505 D40 3.12432 0.00001 0.00006 -0.00006 0.00001 3.12433 D41 1.05469 0.00000 0.00004 -0.00014 -0.00010 1.05459 D42 3.09165 0.00000 0.00004 -0.00016 -0.00012 3.09152 D43 -1.07234 0.00000 0.00003 -0.00008 -0.00004 -1.07238 D44 -0.94841 0.00000 0.00009 -0.00025 -0.00016 -0.94858 D45 -3.11921 0.00000 0.00007 -0.00031 -0.00024 -3.11945 D46 1.07253 0.00000 0.00008 -0.00034 -0.00026 1.07227 D47 -3.10017 0.00000 0.00007 -0.00022 -0.00015 -3.10032 D48 1.01222 0.00000 0.00006 -0.00029 -0.00023 1.01199 D49 -1.07922 0.00000 0.00006 -0.00032 -0.00025 -1.07948 D50 1.07599 0.00000 0.00009 -0.00023 -0.00014 1.07585 D51 -1.09480 0.00000 0.00007 -0.00030 -0.00022 -1.09503 D52 3.09694 0.00000 0.00008 -0.00033 -0.00025 3.09669 D53 -0.00030 0.00000 -0.00008 0.00020 0.00013 -0.00017 D54 2.11119 0.00000 -0.00008 0.00027 0.00019 2.11138 D55 -2.10019 0.00000 -0.00008 0.00026 0.00018 -2.10001 D56 -2.11196 0.00000 -0.00009 0.00029 0.00020 -2.11176 D57 -0.00047 0.00000 -0.00009 0.00035 0.00027 -0.00020 D58 2.07133 0.00000 -0.00009 0.00034 0.00025 2.07159 D59 2.09946 0.00000 -0.00008 0.00028 0.00020 2.09966 D60 -2.07224 0.00000 -0.00008 0.00035 0.00027 -2.07197 D61 -0.00043 0.00000 -0.00008 0.00034 0.00025 -0.00018 D62 -0.00034 0.00000 -0.00014 0.00034 0.00021 -0.00013 D63 2.13289 0.00000 -0.00018 0.00035 0.00017 2.13306 D64 -2.10819 0.00001 -0.00009 0.00054 0.00045 -2.10774 D65 -2.13359 0.00000 -0.00019 0.00040 0.00021 -2.13339 D66 -0.00037 0.00000 -0.00023 0.00041 0.00018 -0.00019 D67 2.04174 0.00001 -0.00014 0.00059 0.00045 2.04219 D68 2.10731 0.00000 -0.00015 0.00033 0.00018 2.10749 D69 -2.04264 -0.00001 -0.00019 0.00033 0.00015 -2.04250 D70 -0.00053 0.00000 -0.00010 0.00052 0.00042 -0.00011 D71 2.09064 0.00000 0.00012 -0.00058 -0.00046 2.09019 D72 -1.04683 0.00000 0.00015 -0.00058 -0.00043 -1.04726 D73 -2.08745 -0.00001 0.00013 -0.00068 -0.00055 -2.08800 D74 1.05826 0.00000 0.00016 -0.00068 -0.00052 1.05774 D75 0.01436 -0.00001 0.00011 -0.00055 -0.00045 0.01391 D76 -3.12312 0.00000 0.00014 -0.00055 -0.00041 -3.12353 D77 -2.08977 0.00000 0.00010 -0.00028 -0.00018 -2.08996 D78 1.04770 0.00000 0.00006 -0.00034 -0.00027 1.04743 D79 -0.01344 0.00000 0.00007 -0.00034 -0.00028 -0.01372 D80 3.12403 -0.00001 0.00003 -0.00040 -0.00037 3.12366 D81 2.08827 0.00001 0.00016 -0.00022 -0.00006 2.08821 D82 -1.05744 0.00000 0.00012 -0.00027 -0.00015 -1.05759 D83 -0.02409 0.00000 -0.00007 0.00036 0.00029 -0.02380 D84 3.11373 0.00000 -0.00010 0.00036 0.00026 3.11399 D85 0.02373 0.00000 0.00000 0.00000 0.00000 0.02372 D86 -3.11409 0.00000 0.00004 0.00005 0.00008 -3.11401 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.658569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5554 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5595 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5554 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5594 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5568 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0967 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5394 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5209 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0959 -DE/DX = 0.0 ! ! R21 R(17,20) 1.521 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3902 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3901 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.505 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4087 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0862 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.6582 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.1193 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.2549 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.5031 -DE/DX = 0.0 ! ! A8 A(8,2,15) 109.682 -DE/DX = 0.0 ! ! A9 A(12,2,15) 106.3766 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.6509 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.1099 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.2674 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.5004 -DE/DX = 0.0 ! ! A14 A(7,3,17) 109.6862 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.3804 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5067 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4066 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.5065 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.0172 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.4838 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9619 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9659 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8524 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.4845 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.4985 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.0221 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9655 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8538 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9632 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.2833 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.7721 -DE/DX = 0.0 ! ! A33 A(2,15,19) 112.4449 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.946 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.933 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.4314 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.7701 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.2839 -DE/DX = 0.0 ! ! A39 A(3,17,20) 112.4554 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9447 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.4308 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.926 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.8346 -DE/DX = 0.0 ! ! A44 A(15,19,22) 128.6347 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.5303 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.8334 -DE/DX = 0.0 ! ! A47 A(17,20,23) 128.6285 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.5377 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.4518 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.6583 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6631 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -57.1914 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.4722 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.2064 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 122.9391 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0033 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.8687 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.8689 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0032 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.6308 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.4953 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 66.7955 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -179.0034 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 59.132 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.5771 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 61.4533 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -60.4113 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -177.1204 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 178.7513 -DE/DX = 0.0 ! ! D21 D(1,2,15,17) 54.3714 -DE/DX = 0.0 ! ! D22 D(1,2,15,19) -61.416 -DE/DX = 0.0 ! ! D23 D(8,2,15,16) -57.9637 -DE/DX = 0.0 ! ! D24 D(8,2,15,17) 177.6563 -DE/DX = 0.0 ! ! D25 D(8,2,15,19) 61.8689 -DE/DX = 0.0 ! ! D26 D(12,2,15,16) 62.7585 -DE/DX = 0.0 ! ! D27 D(12,2,15,17) -61.6215 -DE/DX = 0.0 ! ! D28 D(12,2,15,19) -177.4089 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 178.6611 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.4631 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6754 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.2004 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.1851 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -122.9391 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.5251 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -66.7657 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.6554 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -59.1199 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.5892 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 179.0103 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 60.4292 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 177.1384 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.4405 -DE/DX = 0.0 ! ! D44 D(4,3,17,15) -54.3401 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) -178.7175 -DE/DX = 0.0 ! ! D46 D(4,3,17,20) 61.4516 -DE/DX = 0.0 ! ! D47 D(7,3,17,15) -177.6267 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) 57.9959 -DE/DX = 0.0 ! ! D49 D(7,3,17,20) -61.835 -DE/DX = 0.0 ! ! D50 D(9,3,17,15) 61.6499 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) -62.7276 -DE/DX = 0.0 ! ! D52 D(9,3,17,20) 177.4415 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0172 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 120.9624 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.332 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -121.0065 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.027 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.6787 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.2901 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.7303 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0247 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0194 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) 122.2055 -DE/DX = 0.0 ! ! D64 D(2,15,17,20) -120.7902 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -122.246 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.021 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 116.9833 -DE/DX = 0.0 ! ! D68 D(19,15,17,3) 120.7402 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -117.0348 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0305 -DE/DX = 0.0 ! ! D71 D(2,15,19,21) 119.7851 -DE/DX = 0.0 ! ! D72 D(2,15,19,22) -59.9792 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -119.6018 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) 60.6338 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.8228 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -178.9415 -DE/DX = 0.0 ! ! D77 D(3,17,20,21) -119.7353 -DE/DX = 0.0 ! ! D78 D(3,17,20,23) 60.0287 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.7703 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 178.9937 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 119.6491 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -60.5869 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -1.3804 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.4036 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 1.3594 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.4243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672278 0.984537 -1.075011 2 6 0 0.746536 0.572307 -0.749225 3 6 0 0.379546 3.135939 -0.904403 4 6 0 -0.861750 2.307907 -1.155079 5 1 0 -1.455722 0.247225 -1.224924 6 1 0 -1.817428 2.773681 -1.377831 7 1 0 0.196086 4.208850 -1.000061 8 1 0 0.872194 -0.512548 -0.714342 9 6 0 0.925050 2.774455 0.506617 10 1 0 1.861092 3.316694 0.687343 11 1 0 0.209613 3.111833 1.262667 12 6 0 1.145524 1.236150 0.599673 13 1 0 2.192816 1.002851 0.826841 14 1 0 0.540751 0.803839 1.402558 15 6 0 1.691704 1.175972 -1.832920 16 1 0 2.728013 0.905882 -1.600347 17 6 0 1.474110 2.697143 -1.924740 18 1 0 2.389580 3.271427 -1.742769 19 6 0 1.376199 0.662947 -3.229534 20 6 0 1.052184 2.933331 -3.366829 21 8 0 1.035692 1.726786 -4.057074 22 8 0 1.390988 -0.464503 -3.632977 23 8 0 0.759302 3.964513 -3.900768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512978 0.000000 3 C 2.400827 2.594411 0.000000 4 C 1.339260 2.400751 1.513040 0.000000 5 H 1.086226 2.276381 3.437384 2.145715 0.000000 6 H 2.145718 3.437311 2.276413 1.086225 2.556794 7 H 3.340040 3.686510 1.092678 2.180970 4.298082 8 H 2.180995 1.092666 3.686500 3.340027 2.501428 9 C 2.873467 2.541350 1.555385 2.484261 3.879846 10 H 3.868179 3.292054 2.182042 3.438900 4.907103 11 H 3.281441 3.284080 2.173856 2.763984 4.143359 12 C 2.484407 1.555443 2.541292 2.873493 3.327703 13 H 3.438916 2.181989 3.291690 3.868017 4.253533 14 H 2.764496 2.173965 3.284318 3.281880 3.346548 15 C 2.489876 1.559535 2.534832 2.874173 3.337442 16 H 3.441533 2.182185 3.312520 3.879476 4.251872 17 C 2.874377 2.534980 1.559391 2.490005 3.882751 18 H 3.879529 3.312397 2.182075 3.441642 4.919381 19 C 2.990259 2.560590 3.537688 3.466651 3.494433 20 C 3.467564 3.538320 2.560670 2.991009 4.253530 21 O 3.515793 3.515437 3.515050 3.515617 4.051829 22 O 3.591654 3.131505 4.629396 4.347535 3.795923 23 O 4.349089 4.630275 3.131924 3.593182 5.087701 6 7 8 9 10 6 H 0.000000 7 H 2.501331 0.000000 8 H 4.298091 4.778113 0.000000 9 C 3.327511 2.204304 3.506840 0.000000 10 H 4.253389 2.532888 4.195919 1.096749 0.000000 11 H 3.345963 2.514670 4.181353 1.094205 1.760781 12 C 3.879898 3.506783 2.204380 1.556808 2.201905 13 H 4.906983 4.195585 2.532928 2.201899 2.341660 14 H 4.143893 4.181563 2.514755 2.198573 2.927332 15 C 3.882498 3.482654 2.184929 2.935360 3.311058 16 H 4.919271 4.204830 2.498203 3.343881 3.434689 17 C 3.337543 2.184865 3.482741 2.493781 2.712301 18 H 4.252041 2.498358 4.204592 2.729756 2.487327 19 C 4.252442 4.351626 2.821702 4.315185 4.755987 20 C 3.495179 2.821603 4.352261 3.878787 4.151820 21 O 4.051497 4.026277 4.026812 4.683709 5.071349 22 O 5.085809 5.495477 2.964775 5.276759 5.760522 23 O 3.797740 2.964964 5.496375 4.568233 4.762811 11 12 13 14 15 11 H 0.000000 12 C 2.198562 0.000000 13 H 2.927601 1.096748 0.000000 14 H 2.335821 1.094197 1.760788 0.000000 15 C 3.940407 2.493881 2.712086 3.454199 0.000000 16 H 4.405157 2.730098 2.487384 3.716445 1.095890 17 C 3.454054 2.935154 3.310342 3.940390 1.539395 18 H 3.716231 3.343212 3.433374 4.404571 2.210450 19 C 5.247650 3.878736 4.151695 4.708938 1.520943 20 C 4.708930 4.315353 4.755488 5.248176 2.418713 21 O 5.558813 4.683811 5.071060 5.559171 2.383403 22 O 6.176824 4.568129 4.762986 5.261958 2.453934 23 O 5.262155 5.277035 5.759921 6.177612 3.594625 16 17 18 19 20 16 H 0.000000 17 C 2.210457 0.000000 18 H 2.393872 1.095902 0.000000 19 C 2.130885 2.418683 3.168845 0.000000 20 C 3.168503 1.520995 2.130846 2.297495 0.000000 21 O 3.094082 2.383411 3.094340 1.390152 1.390130 22 O 2.792343 3.594577 4.304329 1.197551 3.425040 23 O 4.303833 2.453948 2.791976 3.425121 1.197583 21 22 23 21 O 0.000000 22 O 2.260053 0.000000 23 O 2.260143 4.481843 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 -0.967439 0.670323 1.470104 2 6 0 -1.061731 1.297120 0.096299 3 6 0 -1.060914 -1.297291 0.097614 4 6 0 -0.967058 -0.668937 1.470804 5 1 0 -0.908221 1.279573 2.367430 6 1 0 -0.907444 -1.277221 2.368759 7 1 0 -1.034687 -2.389121 0.131765 8 1 0 -1.036087 2.388991 0.129131 9 6 0 -2.359830 -0.779289 -0.583353 10 1 0 -2.419268 -1.172415 -1.605497 11 1 0 -3.226549 -1.168642 -0.040686 12 6 0 -2.360222 0.777518 -0.584390 13 1 0 -2.419378 1.169245 -1.607085 14 1 0 -3.227357 1.167178 -0.042624 15 6 0 0.127165 0.769434 -0.764064 16 1 0 0.062430 1.196290 -1.771327 17 6 0 0.127420 -0.769961 -0.763482 18 1 0 0.062457 -1.197582 -1.770419 19 6 0 1.479522 1.148930 -0.180642 20 6 0 1.480263 -1.148565 -0.180472 21 8 0 2.205779 0.000425 0.112634 22 8 0 1.923320 2.241210 0.029341 23 8 0 1.924783 -2.240633 0.029281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841556 0.8930728 0.6621998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21864 -19.15853 -19.15853 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20025 -10.19941 -1.13693 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68878 -0.63586 -0.63418 -0.61010 -0.57176 Alpha occ. eigenvalues -- -0.54236 -0.51462 -0.50370 -0.48149 -0.46735 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43652 -0.43349 -0.42072 Alpha occ. eigenvalues -- -0.41073 -0.40693 -0.39653 -0.37625 -0.37395 Alpha occ. eigenvalues -- -0.34237 -0.33600 -0.32729 -0.31772 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00590 -0.00215 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10798 0.12214 0.12779 0.14500 0.14984 Alpha virt. eigenvalues -- 0.15140 0.16194 0.16722 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19497 0.20692 0.21198 0.22587 0.24759 Alpha virt. eigenvalues -- 0.26468 0.26921 0.31843 0.32122 0.34136 Alpha virt. eigenvalues -- 0.37676 0.40318 0.40976 0.43945 0.47276 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54386 0.54931 0.55520 Alpha virt. eigenvalues -- 0.57421 0.59234 0.59726 0.60800 0.61591 Alpha virt. eigenvalues -- 0.61901 0.65361 0.65418 0.65685 0.67675 Alpha virt. eigenvalues -- 0.68375 0.71094 0.72636 0.72687 0.77111 Alpha virt. eigenvalues -- 0.78410 0.79634 0.81195 0.81532 0.83183 Alpha virt. eigenvalues -- 0.83271 0.83637 0.84134 0.85960 0.86015 Alpha virt. eigenvalues -- 0.86834 0.87095 0.90224 0.92204 0.93312 Alpha virt. eigenvalues -- 0.93734 0.95989 0.96660 0.98313 0.99695 Alpha virt. eigenvalues -- 1.00712 1.03833 1.05284 1.08855 1.09465 Alpha virt. eigenvalues -- 1.15511 1.18944 1.19131 1.22723 1.24560 Alpha virt. eigenvalues -- 1.26235 1.33441 1.33859 1.39562 1.40169 Alpha virt. eigenvalues -- 1.42816 1.50632 1.53337 1.54952 1.60568 Alpha virt. eigenvalues -- 1.63223 1.64017 1.67557 1.68946 1.70047 Alpha virt. eigenvalues -- 1.71025 1.71605 1.72593 1.74024 1.74535 Alpha virt. eigenvalues -- 1.76089 1.78012 1.79776 1.80189 1.82493 Alpha virt. eigenvalues -- 1.84846 1.86180 1.87326 1.90039 1.90875 Alpha virt. eigenvalues -- 1.93898 1.96297 1.98085 1.98458 1.98980 Alpha virt. eigenvalues -- 2.01816 2.02797 2.05568 2.08296 2.10849 Alpha virt. eigenvalues -- 2.12832 2.15291 2.22654 2.24259 2.24368 Alpha virt. eigenvalues -- 2.27138 2.27286 2.35811 2.37469 2.40720 Alpha virt. eigenvalues -- 2.42218 2.43187 2.43856 2.46561 2.49485 Alpha virt. eigenvalues -- 2.52524 2.55818 2.61069 2.61472 2.63916 Alpha virt. eigenvalues -- 2.64663 2.68869 2.70881 2.71002 2.73569 Alpha virt. eigenvalues -- 2.74905 2.81119 2.81362 2.85072 2.87276 Alpha virt. eigenvalues -- 2.93680 2.98163 3.00551 3.14367 3.22836 Alpha virt. eigenvalues -- 4.01586 4.08058 4.13592 4.20161 4.28857 Alpha virt. eigenvalues -- 4.37318 4.43848 4.43927 4.54878 4.59484 Alpha virt. eigenvalues -- 4.60475 4.88952 4.94501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953890 0.386737 -0.049122 0.660274 0.370515 -0.044422 2 C 0.386737 4.928589 -0.002069 -0.049133 -0.043105 0.005372 3 C -0.049122 -0.002069 4.928585 0.386713 0.005372 -0.043102 4 C 0.660274 -0.049133 0.386713 4.953997 -0.044427 0.370510 5 H 0.370515 -0.043105 0.005372 -0.044427 0.568228 -0.006347 6 H -0.044422 0.005372 -0.043102 0.370510 -0.006347 0.568230 7 H 0.006276 -0.000123 0.372729 -0.034674 -0.000120 -0.005464 8 H -0.034671 0.372720 -0.000123 0.006277 -0.005464 -0.000120 9 C -0.029234 -0.037318 0.370135 -0.037968 -0.000127 0.003147 10 H 0.000901 0.001059 -0.034423 0.004974 0.000017 -0.000160 11 H 0.001977 0.001288 -0.030742 -0.003731 -0.000011 0.000454 12 C -0.037955 0.370127 -0.037336 -0.029238 0.003147 -0.000127 13 H 0.004974 -0.034431 0.001054 0.000901 -0.000160 0.000017 14 H -0.003729 -0.030730 0.001294 0.001975 0.000453 -0.000011 15 C -0.035869 0.343003 -0.035836 -0.031778 0.003275 -0.000147 16 H 0.004606 -0.024770 0.001757 0.000955 -0.000161 0.000018 17 C -0.031767 -0.035851 0.343040 -0.035872 -0.000146 0.003274 18 H 0.000954 0.001754 -0.024786 0.004607 0.000018 -0.000160 19 C -0.000092 -0.026495 0.000976 0.001969 0.000830 -0.000019 20 C 0.001968 0.000982 -0.026468 -0.000102 -0.000019 0.000830 21 O -0.000179 0.000164 0.000156 -0.000169 -0.000021 -0.000021 22 O -0.000994 0.000957 -0.000019 -0.000037 -0.000107 0.000000 23 O -0.000036 -0.000019 0.000950 -0.000992 0.000000 -0.000106 7 8 9 10 11 12 1 C 0.006276 -0.034671 -0.029234 0.000901 0.001977 -0.037955 2 C -0.000123 0.372720 -0.037318 0.001059 0.001288 0.370127 3 C 0.372729 -0.000123 0.370135 -0.034423 -0.030742 -0.037336 4 C -0.034674 0.006277 -0.037968 0.004974 -0.003731 -0.029238 5 H -0.000120 -0.005464 -0.000127 0.000017 -0.000011 0.003147 6 H -0.005464 -0.000120 0.003147 -0.000160 0.000454 -0.000127 7 H 0.579121 -0.000001 -0.034557 -0.001829 -0.002219 0.004968 8 H -0.000001 0.579108 0.004967 -0.000141 -0.000124 -0.034555 9 C -0.034557 0.004967 5.075284 0.362647 0.371596 0.351043 10 H -0.001829 -0.000141 0.362647 0.597726 -0.035070 -0.032368 11 H -0.002219 -0.000124 0.371596 -0.035070 0.572872 -0.029845 12 C 0.004968 -0.034555 0.351043 -0.032368 -0.029845 5.075266 13 H -0.000141 -0.001827 -0.032367 -0.008283 0.004099 0.362650 14 H -0.000124 -0.002219 -0.029846 0.004097 -0.009700 0.371599 15 C 0.005753 -0.042509 -0.023839 0.001310 0.000344 -0.041344 16 H -0.000150 -0.002317 0.000270 -0.000437 0.000011 -0.005641 17 C -0.042529 0.005751 -0.041344 -0.005683 0.004848 -0.023829 18 H -0.002315 -0.000150 -0.005650 0.004896 0.000042 0.000271 19 C -0.000063 -0.002827 -0.000037 -0.000015 0.000009 0.004051 20 C -0.002827 -0.000063 0.004049 0.000096 -0.000107 -0.000037 21 O 0.000126 0.000126 -0.000095 0.000001 0.000001 -0.000095 22 O 0.000001 0.004517 -0.000004 0.000000 0.000000 0.000058 23 O 0.004516 0.000001 0.000057 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.004974 -0.003729 -0.035869 0.004606 -0.031767 0.000954 2 C -0.034431 -0.030730 0.343003 -0.024770 -0.035851 0.001754 3 C 0.001054 0.001294 -0.035836 0.001757 0.343040 -0.024786 4 C 0.000901 0.001975 -0.031778 0.000955 -0.035872 0.004607 5 H -0.000160 0.000453 0.003275 -0.000161 -0.000146 0.000018 6 H 0.000017 -0.000011 -0.000147 0.000018 0.003274 -0.000160 7 H -0.000141 -0.000124 0.005753 -0.000150 -0.042529 -0.002315 8 H -0.001827 -0.002219 -0.042509 -0.002317 0.005751 -0.000150 9 C -0.032367 -0.029846 -0.023839 0.000270 -0.041344 -0.005650 10 H -0.008283 0.004097 0.001310 -0.000437 -0.005683 0.004896 11 H 0.004099 -0.009700 0.000344 0.000011 0.004848 0.000042 12 C 0.362650 0.371599 -0.041344 -0.005641 -0.023829 0.000271 13 H 0.597741 -0.035071 -0.005682 0.004894 0.001311 -0.000438 14 H -0.035071 0.572854 0.004845 0.000042 0.000344 0.000011 15 C -0.005682 0.004845 5.434789 0.346888 0.243339 -0.027236 16 H 0.004894 0.000042 0.346888 0.549557 -0.027233 -0.005469 17 C 0.001311 0.000344 0.243339 -0.027233 5.434650 0.346897 18 H -0.000438 0.000011 -0.027236 -0.005469 0.346897 0.549599 19 C 0.000097 -0.000107 0.293277 -0.026191 -0.041767 0.003360 20 C -0.000015 0.000009 -0.041767 0.003359 0.293287 -0.026201 21 O 0.000001 0.000001 -0.092902 0.001669 -0.092889 0.001671 22 O 0.000000 0.000000 -0.076033 -0.000821 0.003295 -0.000043 23 O 0.000000 0.000000 0.003296 -0.000043 -0.076028 -0.000818 19 20 21 22 23 1 C -0.000092 0.001968 -0.000179 -0.000994 -0.000036 2 C -0.026495 0.000982 0.000164 0.000957 -0.000019 3 C 0.000976 -0.026468 0.000156 -0.000019 0.000950 4 C 0.001969 -0.000102 -0.000169 -0.000037 -0.000992 5 H 0.000830 -0.000019 -0.000021 -0.000107 0.000000 6 H -0.000019 0.000830 -0.000021 0.000000 -0.000106 7 H -0.000063 -0.002827 0.000126 0.000001 0.004516 8 H -0.002827 -0.000063 0.000126 0.004517 0.000001 9 C -0.000037 0.004049 -0.000095 -0.000004 0.000057 10 H -0.000015 0.000096 0.000001 0.000000 0.000000 11 H 0.000009 -0.000107 0.000001 0.000000 0.000000 12 C 0.004051 -0.000037 -0.000095 0.000058 -0.000004 13 H 0.000097 -0.000015 0.000001 0.000000 0.000000 14 H -0.000107 0.000009 0.000001 0.000000 0.000000 15 C 0.293277 -0.041767 -0.092902 -0.076033 0.003296 16 H -0.026191 0.003359 0.001669 -0.000821 -0.000043 17 C -0.041767 0.293287 -0.092889 0.003295 -0.076028 18 H 0.003360 -0.026201 0.001671 -0.000043 -0.000818 19 C 4.354592 -0.018451 0.218490 0.607724 -0.000101 20 C -0.018451 4.354632 0.218483 -0.000099 0.607691 21 O 0.218490 0.218483 8.318657 -0.065103 -0.065085 22 O 0.607724 -0.000099 -0.065103 7.962224 -0.000029 23 O -0.000101 0.607691 -0.065085 -0.000029 7.962262 Mulliken charges: 1 1 C -0.125000 2 C -0.128709 3 C -0.128734 4 C -0.125034 5 H 0.148361 6 H 0.148355 7 H 0.153647 8 H 0.153646 9 C -0.270810 10 H 0.140686 11 H 0.154009 12 C -0.270804 13 H 0.140678 14 H 0.154013 15 C -0.225177 16 H 0.179208 17 C -0.225097 18 H 0.179188 19 C 0.630789 20 C 0.630769 21 O -0.442985 22 O -0.435486 23 O -0.435511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023361 2 C 0.024937 3 C 0.024914 4 C 0.023320 9 C 0.023884 12 C 0.023887 15 C -0.045969 17 C -0.045909 19 C 0.630789 20 C 0.630769 21 O -0.442985 22 O -0.435486 23 O -0.435511 Electronic spatial extent (au): = 1859.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8103 Y= -0.0008 Z= -1.4361 Tot= 5.0201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8111 YY= -82.7038 ZZ= -68.7941 XY= 0.0017 XZ= -2.1836 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7081 YY= -4.6008 ZZ= 9.3089 XY= 0.0017 XZ= -2.1836 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9246 YYY= -0.0055 ZZZ= 0.6248 XYY= -23.7330 XXY= 0.0168 XXZ= -5.4746 XZZ= 7.8070 YZZ= 0.0006 YYZ= 0.5141 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8930 YYYY= -841.5748 ZZZZ= -330.8721 XXXY= 0.0376 XXXZ= -8.4081 YYYX= -0.0082 YYYZ= 0.0012 ZZZX= -1.3057 ZZZY= -0.0018 XXYY= -381.7606 XXZZ= -262.3640 YYZZ= -174.9672 XXYZ= -0.0035 YYXZ= -5.7993 ZZXY= -0.0012 N-N= 8.301557649274D+02 E-N=-3.087608336716D+03 KE= 6.072024873288D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C10H10O3|AAC211|24 -Oct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Requir ed||0,1|C,-0.6722781047,0.9845369623,-1.0750108586|C,0.7465361821,0.57 23073383,-0.7492247902|C,0.3795455762,3.1359388294,-0.9044034446|C,-0. 8617497957,2.3079069651,-1.1550790797|H,-1.4557218126,0.2472248127,-1. 2249241727|H,-1.8174282246,2.7736813913,-1.377830834|H,0.1960856662,4. 2088499198,-1.0000611672|H,0.8721936338,-0.5125484855,-0.7143415966|C, 0.9250498452,2.7744552084,0.5066169275|H,1.8610917858,3.3166938541,0.6 873427709|H,0.2096125549,3.1118329396,1.2626666031|C,1.1455235624,1.23 61500669,0.5996729928|H,2.1928159308,1.0028506393,0.8268411742|H,0.540 7509381,0.8038388001,1.4025577225|C,1.6917040109,1.175972148,-1.832919 8836|H,2.7280133636,0.9058823605,-1.6003467115|C,1.4741101409,2.697142 6651,-1.9247404524|H,2.3895800738,3.2714272658,-1.7427692182|C,1.37619 89941,0.6629465413,-3.2295335792|C,1.0521842408,2.9333311697,-3.366828 9167|O,1.0356921605,1.7267858664,-4.0570743048|O,1.3909882081,-0.46450 28111,-3.6329770952|O,0.7593019494,3.9645127226,-3.9007678159||Version =EM64W-G09RevD.01|State=1-A|HF=-612.7582902|RMSD=7.818e-009|RMSF=1.632 e-005|Dipole=0.2702644,0.1561785,1.9502512|Quadrupole=6.9577855,-3.212 1397,-3.7456458,1.4744848,-0.0843393,-0.0304617|PG=C01 [X(C10H10O3)]|| @ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 25 minutes 43.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:29:02 2013.