Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. 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 09-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\end o.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.22497 -0.11992 -0.41115 C 1.69704 -0.29248 -0.15902 C 1.18579 2.19926 0.01493 C -0.09858 1.31391 0.10698 H 0.08688 -0.22349 -1.46713 H -0.41086 -0.81787 0.09232 H -0.92503 1.69023 -0.45895 H -0.35244 1.29851 1.14632 C 2.43308 0.57358 -1.22768 H 2.43888 0.09859 -2.18646 C 1.82125 1.95787 -1.32393 H 1.04158 2.07704 -2.047 H 0.93848 3.22866 0.17012 H 2.01627 -1.31154 -0.2262 C 2.11387 1.67206 1.12805 H 2.7067 2.29411 1.76562 C 2.06588 0.31743 1.20464 H 2.27274 -0.25014 2.08779 C 3.05252 2.82579 -1.62469 C 3.86154 0.87671 -0.77997 O 4.30758 2.1506 -1.31495 O 4.5557 0.12642 -0.04596 O 2.98535 3.99422 -2.0871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 estimate D2E/DX2 ! ! R2 R(1,4) 1.5585 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.5601 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.5387 estimate D2E/DX2 ! ! R8 R(3,4) 1.5627 estimate D2E/DX2 ! ! R9 R(3,11) 1.5015 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(3,15) 1.5422 estimate D2E/DX2 ! ! R12 R(4,7) 1.07 estimate D2E/DX2 ! ! R13 R(4,8) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.5165 estimate D2E/DX2 ! ! R16 R(9,20) 1.5274 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,19) 1.5362 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.3576 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.4584 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4519 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 104.6616 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.305 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.3442 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.9765 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.6819 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.938 estimate D2E/DX2 ! ! A7 A(1,2,9) 106.4608 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.0113 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.745 estimate D2E/DX2 ! ! A10 A(9,2,14) 110.1779 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.8984 estimate D2E/DX2 ! ! A12 A(14,2,17) 111.2008 estimate D2E/DX2 ! ! A13 A(4,3,11) 108.0153 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.2764 estimate D2E/DX2 ! ! A15 A(4,3,15) 104.9767 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.445 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.5083 estimate D2E/DX2 ! ! A18 A(13,3,15) 111.303 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.331 estimate D2E/DX2 ! ! A20 A(1,4,7) 107.9428 estimate D2E/DX2 ! ! A21 A(1,4,8) 111.0343 estimate D2E/DX2 ! ! A22 A(3,4,7) 113.8544 estimate D2E/DX2 ! ! A23 A(3,4,8) 105.0921 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.6066 estimate D2E/DX2 ! ! A25 A(2,9,10) 111.7108 estimate D2E/DX2 ! ! A26 A(2,9,11) 111.0917 estimate D2E/DX2 ! ! A27 A(2,9,20) 110.5257 estimate D2E/DX2 ! ! A28 A(10,9,11) 110.5191 estimate D2E/DX2 ! ! A29 A(10,9,20) 110.2244 estimate D2E/DX2 ! ! A30 A(11,9,20) 102.4015 estimate D2E/DX2 ! ! A31 A(3,11,9) 105.1231 estimate D2E/DX2 ! ! A32 A(3,11,12) 106.0381 estimate D2E/DX2 ! ! A33 A(3,11,19) 115.021 estimate D2E/DX2 ! ! A34 A(9,11,12) 116.0096 estimate D2E/DX2 ! ! A35 A(9,11,19) 101.8168 estimate D2E/DX2 ! ! A36 A(12,11,19) 112.8804 estimate D2E/DX2 ! ! A37 A(3,15,16) 124.3864 estimate D2E/DX2 ! ! A38 A(3,15,17) 111.1338 estimate D2E/DX2 ! ! A39 A(16,15,17) 124.4741 estimate D2E/DX2 ! ! A40 A(2,17,15) 110.731 estimate D2E/DX2 ! ! A41 A(2,17,18) 124.5805 estimate D2E/DX2 ! ! A42 A(15,17,18) 124.6806 estimate D2E/DX2 ! ! A43 A(11,19,21) 112.7442 estimate D2E/DX2 ! ! A44 A(11,19,23) 123.6254 estimate D2E/DX2 ! ! A45 A(21,19,23) 123.6304 estimate D2E/DX2 ! ! A46 A(9,20,21) 110.6983 estimate D2E/DX2 ! ! A47 A(9,20,22) 124.6496 estimate D2E/DX2 ! ! A48 A(21,20,22) 124.652 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.7137 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -73.9331 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 164.9851 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 40.2426 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 45.8641 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -75.2177 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 160.0398 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 166.7082 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 45.6264 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -79.116 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 26.9665 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 151.3051 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -88.5346 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -88.2561 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 36.0825 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 156.2428 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 150.7142 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -84.9472 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 35.213 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -77.1053 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 46.8088 estimate D2E/DX2 ! ! D21 D(1,2,9,20) 159.7751 estimate D2E/DX2 ! ! D22 D(14,2,9,10) 45.773 estimate D2E/DX2 ! ! D23 D(14,2,9,11) 169.687 estimate D2E/DX2 ! ! D24 D(14,2,9,20) -77.3467 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 166.1228 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -69.9632 estimate D2E/DX2 ! ! D27 D(17,2,9,20) 43.0032 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -76.2676 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 104.716 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 38.2687 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -140.7478 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 157.9499 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -21.0666 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 44.997 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -75.8061 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 164.2431 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 168.2373 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 47.4342 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -72.5166 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -71.7792 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 167.4177 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 47.4669 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -72.8967 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 50.4935 estimate D2E/DX2 ! ! D45 D(4,3,11,19) 175.9884 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 165.1905 estimate D2E/DX2 ! ! D47 D(13,3,11,12) -71.4193 estimate D2E/DX2 ! ! D48 D(13,3,11,19) 54.0756 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 40.9016 estimate D2E/DX2 ! ! D50 D(15,3,11,12) 164.2918 estimate D2E/DX2 ! ! D51 D(15,3,11,19) -70.2134 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -139.2236 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 39.94 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 105.028 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -75.8084 estimate D2E/DX2 ! ! D56 D(13,3,15,16) -19.9251 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 159.2386 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 25.1819 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -91.5815 estimate D2E/DX2 ! ! D60 D(2,9,11,19) 145.4569 estimate D2E/DX2 ! ! D61 D(10,9,11,3) 149.7717 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 33.0084 estimate D2E/DX2 ! ! D63 D(10,9,11,19) -89.9533 estimate D2E/DX2 ! ! D64 D(20,9,11,3) -92.8262 estimate D2E/DX2 ! ! D65 D(20,9,11,12) 150.4105 estimate D2E/DX2 ! ! D66 D(20,9,11,19) 27.4488 estimate D2E/DX2 ! ! D67 D(2,9,20,21) -150.2374 estimate D2E/DX2 ! ! D68 D(2,9,20,22) 29.6361 estimate D2E/DX2 ! ! D69 D(10,9,20,21) 85.7839 estimate D2E/DX2 ! ! D70 D(10,9,20,22) -94.3426 estimate D2E/DX2 ! ! D71 D(11,9,20,21) -31.8284 estimate D2E/DX2 ! ! D72 D(11,9,20,22) 148.0451 estimate D2E/DX2 ! ! D73 D(3,11,19,21) 95.8881 estimate D2E/DX2 ! ! D74 D(3,11,19,23) -84.034 estimate D2E/DX2 ! ! D75 D(9,11,19,21) -17.1784 estimate D2E/DX2 ! ! D76 D(9,11,19,23) 162.8995 estimate D2E/DX2 ! ! D77 D(12,11,19,21) -142.2479 estimate D2E/DX2 ! ! D78 D(12,11,19,23) 37.83 estimate D2E/DX2 ! ! D79 D(3,15,17,2) 27.1758 estimate D2E/DX2 ! ! D80 D(3,15,17,18) -153.809 estimate D2E/DX2 ! ! D81 D(16,15,17,2) -153.6615 estimate D2E/DX2 ! ! D82 D(16,15,17,18) 25.3538 estimate D2E/DX2 ! ! D83 D(11,19,21,20) -1.7657 estimate D2E/DX2 ! ! D84 D(23,19,21,20) 178.1564 estimate D2E/DX2 ! ! D85 D(9,20,21,19) 20.8089 estimate D2E/DX2 ! ! D86 D(22,20,21,19) -159.0646 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224966 -0.119919 -0.411148 2 6 0 1.697037 -0.292484 -0.159022 3 6 0 1.185791 2.199263 0.014935 4 6 0 -0.098579 1.313914 0.106980 5 1 0 0.086881 -0.223492 -1.467133 6 1 0 -0.410863 -0.817871 0.092324 7 1 0 -0.925025 1.690230 -0.458947 8 1 0 -0.352439 1.298510 1.146316 9 6 0 2.433080 0.573577 -1.227683 10 1 0 2.438876 0.098592 -2.186461 11 6 0 1.821246 1.957869 -1.323930 12 1 0 1.041584 2.077039 -2.046996 13 1 0 0.938479 3.228659 0.170117 14 1 0 2.016274 -1.311540 -0.226204 15 6 0 2.113870 1.672061 1.128048 16 1 0 2.706702 2.294111 1.765625 17 6 0 2.065883 0.317435 1.204638 18 1 0 2.272744 -0.250145 2.087793 19 6 0 3.052516 2.825787 -1.624685 20 6 0 3.861535 0.876708 -0.779966 21 8 0 4.307577 2.150601 -1.314951 22 8 0 4.555703 0.126420 -0.045957 23 8 0 2.985346 3.994219 -2.087097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503442 0.000000 3 C 2.546240 2.549596 0.000000 4 C 1.558530 2.423945 1.562665 0.000000 5 H 1.070000 2.075697 3.045303 2.208132 0.000000 6 H 1.070000 2.186881 3.414439 2.154587 1.741535 7 H 2.145088 3.300957 2.222437 1.070000 2.388037 8 H 2.184269 2.904397 2.111287 1.070000 3.056077 9 C 2.454268 1.560083 2.396389 2.956133 2.489439 10 H 2.846204 2.194031 3.290773 3.629815 2.480534 11 C 2.774614 2.537031 1.501543 2.479498 2.790495 12 H 2.858232 3.099791 2.070578 2.553810 2.557370 13 H 3.472743 3.616931 1.070000 2.178468 3.914480 14 H 2.159386 1.070000 3.615742 3.387717 2.538959 15 C 3.024612 2.385317 1.542172 2.462880 3.799575 16 H 4.089608 3.378486 2.321008 3.403158 4.863385 17 C 2.488176 1.538707 2.394000 2.623494 3.368592 18 H 3.233428 2.319786 3.387891 3.463101 4.173273 19 C 4.259683 3.702581 2.562333 3.900491 4.256515 20 C 3.788658 2.537250 3.088790 4.081707 3.991323 21 O 4.758133 3.757627 3.393598 4.704906 4.844972 22 O 4.353083 2.891407 3.956854 4.805816 4.702399 23 O 5.230166 4.873709 3.298303 4.637737 5.155050 6 7 8 9 10 6 H 0.000000 7 H 2.618937 0.000000 8 H 2.365033 1.748761 0.000000 9 C 3.430242 3.621427 3.731020 0.000000 10 H 3.762151 4.102858 4.509838 1.070000 0.000000 11 C 3.833121 2.891683 3.355857 1.516531 2.140640 12 H 3.881598 2.557161 3.570245 2.206339 2.426135 13 H 4.266284 2.497025 2.518910 3.352184 4.195470 14 H 2.497231 4.209041 3.782456 2.174938 2.451463 15 C 3.694153 3.428377 2.494505 2.618784 3.683395 16 H 4.712067 4.301492 3.276142 3.463379 4.528909 17 C 2.942861 3.687494 2.610400 2.473182 3.418562 18 H 3.392043 4.525114 3.190031 3.420030 4.291673 19 C 5.312190 4.297589 4.648090 2.369338 2.851270 20 C 4.678234 4.865802 4.652533 1.527358 2.146544 21 O 5.749428 5.322106 5.338505 2.451195 2.909006 22 O 5.057429 5.714406 5.185091 2.470214 3.010563 23 O 6.280154 4.821851 5.372394 3.569927 3.935025 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.150898 2.500490 0.000000 14 H 3.454283 3.968347 4.683174 0.000000 15 C 2.485862 3.375605 2.173056 3.278017 0.000000 16 H 3.231476 4.166032 2.558444 4.176697 1.070000 17 C 3.023992 3.836473 3.288844 2.168716 1.357638 18 H 4.088891 4.901839 4.190443 2.558694 2.154351 19 C 1.536152 2.186966 2.802281 4.488544 3.128846 20 C 2.372253 3.316367 3.870218 2.915489 2.706924 21 O 2.493806 3.347837 3.836464 4.292070 3.318070 22 O 3.530535 4.489778 4.770208 2.923853 3.119269 23 O 2.466633 2.730458 3.141777 5.705533 4.060670 16 17 18 19 20 16 H 0.000000 17 C 2.152349 0.000000 18 H 2.601029 1.070000 0.000000 19 C 3.449126 3.907729 4.883840 0.000000 20 C 3.134120 2.734193 3.466713 2.273097 0.000000 21 O 3.474672 3.838492 4.634953 1.458419 1.451883 22 O 3.376317 2.792791 3.147474 3.469659 1.258400 23 O 4.220364 5.019928 5.996010 1.258400 3.492159 21 22 23 21 O 0.000000 22 O 2.401920 0.000000 23 O 2.396545 4.646735 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 2.319114 -0.376541 -0.932050 2 6 0 1.456951 0.809139 -0.598615 3 6 0 0.552074 -1.179004 0.716272 4 6 0 1.999208 -1.421773 0.178880 5 1 0 2.021367 -0.699588 -1.907697 6 1 0 3.372807 -0.190464 -0.934379 7 1 0 2.149648 -2.397598 -0.233472 8 1 0 2.637487 -1.288143 1.027198 9 6 0 -0.002977 0.416350 -0.983565 10 1 0 -0.161860 0.470447 -2.040319 11 6 0 -0.351624 -0.964941 -0.463618 12 1 0 -0.163274 -1.779159 -1.131804 13 1 0 0.240135 -2.001145 1.325926 14 1 0 1.749113 1.697959 -1.117787 15 6 0 0.644931 0.123432 1.536840 16 1 0 0.153570 0.283736 2.473732 17 6 0 1.445941 1.032142 0.923807 18 1 0 1.983117 1.808245 1.427797 19 6 0 -1.840599 -0.805562 -0.121107 20 6 0 -1.007151 1.305144 -0.252467 21 8 0 -2.249046 0.590661 -0.017568 22 8 0 -0.787309 2.492943 0.100197 23 8 0 -2.623310 -1.775430 0.052937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3319387 0.9057438 0.6808510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1270638599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811701336784E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59707 -1.45274 -1.41844 -1.35902 -1.22557 Alpha occ. eigenvalues -- -1.20181 -1.18098 -0.96661 -0.90413 -0.86104 Alpha occ. eigenvalues -- -0.83369 -0.80726 -0.69960 -0.68442 -0.67057 Alpha occ. eigenvalues -- -0.64447 -0.62077 -0.61049 -0.58966 -0.56105 Alpha occ. eigenvalues -- -0.54609 -0.54502 -0.53826 -0.51891 -0.50554 Alpha occ. eigenvalues -- -0.50121 -0.48743 -0.46418 -0.46124 -0.44257 Alpha occ. eigenvalues -- -0.43767 -0.42637 -0.42088 -0.36983 Alpha virt. eigenvalues -- 0.00056 0.01399 0.01812 0.04120 0.06614 Alpha virt. eigenvalues -- 0.08890 0.09617 0.10221 0.11633 0.11805 Alpha virt. eigenvalues -- 0.12089 0.12346 0.12945 0.13341 0.14271 Alpha virt. eigenvalues -- 0.14756 0.15329 0.15337 0.16019 0.16455 Alpha virt. eigenvalues -- 0.16669 0.16866 0.17041 0.17347 0.18306 Alpha virt. eigenvalues -- 0.19471 0.20799 0.21338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.060764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072901 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.915802 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898932 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909950 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901706 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866580 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.127634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854648 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879706 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879823 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.214156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136465 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844810 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.704009 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.697079 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.214336 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261977 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262363 Mulliken charges: 1 1 C -0.156298 2 C -0.060764 3 C -0.072901 4 C -0.155760 5 H 0.084198 6 H 0.101068 7 H 0.090050 8 H 0.098294 9 C -0.140216 10 H 0.133420 11 C -0.127634 12 H 0.145352 13 H 0.120294 14 H 0.120177 15 C -0.214156 16 H 0.155916 17 C -0.136465 18 H 0.155190 19 C 0.295991 20 C 0.302921 21 O -0.214336 22 O -0.261977 23 O -0.262363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028969 2 C 0.059413 3 C 0.047392 4 C 0.032584 9 C -0.006796 11 C 0.017718 15 C -0.058240 17 C 0.018725 19 C 0.295991 20 C 0.302921 21 O -0.214336 22 O -0.261977 23 O -0.262363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3591 Y= -1.3381 Z= -1.5084 Tot= 4.8029 N-N= 4.761270638599D+02 E-N=-8.539933907176D+02 KE=-4.731386856044D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010042463 0.045199648 0.025011763 2 6 0.013629736 0.024554828 0.023505150 3 6 0.007057625 -0.021233724 0.031263492 4 6 0.034300336 -0.013778677 -0.025798827 5 1 -0.013282090 0.000097413 -0.035766662 6 1 -0.015618781 -0.024290857 0.017781688 7 1 -0.021957211 0.017440033 -0.018446021 8 1 -0.013225663 -0.004500839 0.033458832 9 6 0.011132976 -0.008619422 0.029321943 10 1 0.001471052 -0.019596372 -0.029264391 11 6 0.038424885 0.005035606 0.009918671 12 1 -0.017767734 0.003943035 -0.032768514 13 1 -0.006978029 0.032424166 0.005361160 14 1 0.010911561 -0.031392331 -0.001372823 15 6 -0.029743031 -0.016974681 -0.013169126 16 1 -0.001634099 0.014609656 0.011491871 17 6 -0.000613685 0.018345549 -0.031768799 18 1 0.010677102 -0.013964735 0.005811914 19 6 0.002743489 0.054138426 -0.015705253 20 6 0.041970599 -0.033840452 0.021830680 21 8 -0.065227967 -0.014244482 0.013317388 22 8 -0.023570890 0.063929041 -0.054604462 23 8 0.027257355 -0.077280832 0.030590325 ------------------------------------------------------------------- Cartesian Forces: Max 0.077280832 RMS 0.026938126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084451390 RMS 0.015357311 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 --- 0.00439 0.00522 0.00559 0.00712 0.00832 Eigenvalues --- 0.00887 0.01378 0.01702 0.02248 0.02948 Eigenvalues --- 0.03163 0.03940 0.04268 0.04517 0.04618 Eigenvalues --- 0.04909 0.05060 0.05168 0.05231 0.05337 Eigenvalues --- 0.05875 0.06852 0.06894 0.07077 0.07566 Eigenvalues --- 0.07700 0.08439 0.08630 0.09414 0.10462 Eigenvalues --- 0.11945 0.15956 0.15998 0.16031 0.18171 Eigenvalues --- 0.21237 0.22913 0.24540 0.24928 0.25000 Eigenvalues --- 0.25000 0.25887 0.26105 0.27977 0.28142 Eigenvalues --- 0.28980 0.30244 0.30539 0.35466 0.36610 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47715 0.80209 0.80209 RFO step: Lambda=-8.34039289D-02 EMin= 4.38984132D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04382699 RMS(Int)= 0.00141064 Iteration 2 RMS(Cart)= 0.00161697 RMS(Int)= 0.00028432 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00028431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 0.02246 0.00000 0.04621 0.04642 2.88751 R2 2.94520 -0.00538 0.00000 -0.01515 -0.01512 2.93007 R3 2.02201 0.03700 0.00000 0.05998 0.05998 2.08199 R4 2.02201 0.03349 0.00000 0.05429 0.05429 2.07630 R5 2.94813 -0.00165 0.00000 -0.00742 -0.00749 2.94064 R6 2.02201 0.03324 0.00000 0.05388 0.05388 2.07589 R7 2.90773 -0.01375 0.00000 -0.02953 -0.02928 2.87846 R8 2.95301 -0.00319 0.00000 -0.01260 -0.01281 2.94020 R9 2.83751 0.02470 0.00000 0.05405 0.05392 2.89142 R10 2.02201 0.03358 0.00000 0.05444 0.05444 2.07645 R11 2.91428 -0.01501 0.00000 -0.03383 -0.03395 2.88033 R12 2.02201 0.03285 0.00000 0.05325 0.05325 2.07525 R13 2.02201 0.03570 0.00000 0.05787 0.05787 2.07988 R14 2.02201 0.03493 0.00000 0.05662 0.05662 2.07863 R15 2.86583 0.01755 0.00000 0.04800 0.04739 2.91322 R16 2.88629 -0.00417 0.00000 -0.00462 -0.00494 2.88135 R17 2.02201 0.03553 0.00000 0.05759 0.05759 2.07960 R18 2.90291 -0.01369 0.00000 -0.02721 -0.02732 2.87559 R19 2.02201 0.01444 0.00000 0.02340 0.02340 2.04541 R20 2.56556 0.00015 0.00000 -0.00148 -0.00120 2.56437 R21 2.02201 0.01427 0.00000 0.02313 0.02313 2.04514 R22 2.75601 -0.05095 0.00000 -0.08952 -0.08904 2.66697 R23 2.37803 -0.08445 0.00000 -0.07045 -0.07045 2.30758 R24 2.74366 -0.04663 0.00000 -0.07844 -0.07800 2.66567 R25 2.37803 -0.08297 0.00000 -0.06921 -0.06921 2.30882 A1 1.82669 0.00325 0.00000 0.02391 0.02370 1.85039 A2 1.85537 0.00129 0.00000 0.00977 0.01003 1.86540 A3 2.01314 -0.00123 0.00000 -0.01228 -0.01223 2.00091 A4 1.97181 -0.00280 0.00000 -0.02104 -0.02100 1.95081 A5 1.89686 -0.00111 0.00000 -0.00113 -0.00118 1.89568 A6 1.90133 0.00053 0.00000 0.00018 0.00007 1.90139 A7 1.85809 -0.00204 0.00000 -0.00747 -0.00741 1.85068 A8 1.97242 0.00743 0.00000 0.01973 0.01974 1.99216 A9 1.91541 -0.00795 0.00000 -0.01745 -0.01764 1.89777 A10 1.92297 -0.00504 0.00000 -0.01259 -0.01254 1.91043 A11 1.84828 0.00489 0.00000 0.00895 0.00886 1.85713 A12 1.94082 0.00232 0.00000 0.00738 0.00760 1.94842 A13 1.88522 -0.00399 0.00000 -0.01213 -0.01204 1.87318 A14 1.92469 -0.00073 0.00000 -0.00403 -0.00393 1.92076 A15 1.83219 -0.00076 0.00000 -0.00509 -0.00517 1.82702 A16 1.96254 0.00442 0.00000 0.01420 0.01421 1.97674 A17 1.91128 0.00029 0.00000 0.00459 0.00413 1.91541 A18 1.94260 0.00027 0.00000 0.00071 0.00089 1.94349 A19 1.90819 0.00301 0.00000 0.00164 0.00125 1.90944 A20 1.88396 0.00326 0.00000 0.01728 0.01759 1.90154 A21 1.93791 -0.00450 0.00000 -0.01562 -0.01565 1.92227 A22 1.98713 -0.00228 0.00000 -0.00934 -0.00929 1.97785 A23 1.83420 -0.00010 0.00000 0.00584 0.00595 1.84015 A24 1.91300 0.00029 0.00000 -0.00115 -0.00115 1.91184 A25 1.94972 0.00130 0.00000 0.00855 0.00859 1.95831 A26 1.93892 -0.00239 0.00000 -0.01296 -0.01304 1.92588 A27 1.92904 0.01033 0.00000 0.02788 0.02831 1.95735 A28 1.92892 0.00244 0.00000 0.00738 0.00759 1.93651 A29 1.92378 -0.00404 0.00000 -0.02029 -0.02043 1.90335 A30 1.78724 -0.00832 0.00000 -0.01234 -0.01284 1.77440 A31 1.83474 -0.00047 0.00000 0.01316 0.01305 1.84779 A32 1.85071 -0.00009 0.00000 0.00623 0.00620 1.85691 A33 2.00750 0.00581 0.00000 0.00282 0.00315 2.01065 A34 2.02475 0.00154 0.00000 -0.00638 -0.00630 2.01845 A35 1.77704 -0.00531 0.00000 -0.00480 -0.00533 1.77171 A36 1.97014 -0.00115 0.00000 -0.01000 -0.00992 1.96021 A37 2.17095 -0.00959 0.00000 -0.03095 -0.03081 2.14014 A38 1.93965 0.00491 0.00000 0.01912 0.01861 1.95826 A39 2.17248 0.00471 0.00000 0.01212 0.01227 2.18475 A40 1.93262 0.00591 0.00000 0.02346 0.02316 1.95578 A41 2.17434 -0.01021 0.00000 -0.03344 -0.03342 2.14092 A42 2.17609 0.00434 0.00000 0.01036 0.01038 2.18647 A43 1.96776 -0.00400 0.00000 -0.00601 -0.00615 1.96161 A44 2.15767 0.02908 0.00000 0.06300 0.06292 2.22059 A45 2.15776 -0.02507 0.00000 -0.05696 -0.05700 2.10076 A46 1.93205 -0.00676 0.00000 -0.00876 -0.00891 1.92314 A47 2.17555 0.03490 0.00000 0.07420 0.07423 2.24978 A48 2.17559 -0.02815 0.00000 -0.06547 -0.06542 2.11017 A49 1.79269 0.02713 0.00000 0.05416 0.05494 1.84763 D1 -1.29038 -0.00321 0.00000 -0.00469 -0.00503 -1.29541 D2 2.87953 -0.00004 0.00000 0.00411 0.00380 2.88333 D3 0.70237 -0.00243 0.00000 -0.00663 -0.00694 0.69543 D4 0.80048 -0.00422 0.00000 -0.01251 -0.01253 0.78795 D5 -1.31280 -0.00105 0.00000 -0.00371 -0.00370 -1.31650 D6 2.79322 -0.00344 0.00000 -0.01445 -0.01443 2.77879 D7 2.90961 -0.00338 0.00000 -0.01284 -0.01286 2.89675 D8 0.79633 -0.00021 0.00000 -0.00404 -0.00404 0.79230 D9 -1.38083 -0.00260 0.00000 -0.01477 -0.01477 -1.39560 D10 0.47065 -0.00401 0.00000 -0.02023 -0.02034 0.45032 D11 2.64077 -0.00282 0.00000 -0.01954 -0.01955 2.62122 D12 -1.54522 -0.00309 0.00000 -0.01936 -0.01937 -1.56459 D13 -1.54036 -0.00610 0.00000 -0.03573 -0.03569 -1.57605 D14 0.62976 -0.00491 0.00000 -0.03505 -0.03491 0.59485 D15 2.72695 -0.00518 0.00000 -0.03487 -0.03473 2.69222 D16 2.63046 -0.00418 0.00000 -0.02150 -0.02162 2.60884 D17 -1.48261 -0.00299 0.00000 -0.02082 -0.02083 -1.50344 D18 0.61458 -0.00326 0.00000 -0.02064 -0.02065 0.59393 D19 -1.34574 -0.00402 0.00000 -0.00673 -0.00674 -1.35248 D20 0.81697 -0.00167 0.00000 -0.00044 -0.00028 0.81669 D21 2.78860 -0.00717 0.00000 -0.00671 -0.00725 2.78135 D22 0.79889 0.00076 0.00000 0.00518 0.00528 0.80416 D23 2.96160 0.00312 0.00000 0.01147 0.01174 2.97333 D24 -1.34995 -0.00238 0.00000 0.00521 0.00476 -1.34520 D25 2.89939 0.00369 0.00000 0.01245 0.01271 2.91210 D26 -1.22109 0.00605 0.00000 0.01875 0.01917 -1.20192 D27 0.75055 0.00055 0.00000 0.01248 0.01219 0.76274 D28 -1.33112 0.01109 0.00000 0.06465 0.06435 -1.26677 D29 1.82764 0.00834 0.00000 0.04069 0.04060 1.86824 D30 0.66791 0.00749 0.00000 0.05232 0.05193 0.71984 D31 -2.45651 0.00474 0.00000 0.02836 0.02818 -2.42833 D32 2.75675 0.00567 0.00000 0.04666 0.04643 2.80318 D33 -0.36768 0.00292 0.00000 0.02270 0.02268 -0.34500 D34 0.78535 0.00163 0.00000 0.00837 0.00840 0.79375 D35 -1.32307 -0.00320 0.00000 -0.00872 -0.00880 -1.33187 D36 2.86658 -0.00220 0.00000 -0.00591 -0.00606 2.86052 D37 2.93629 0.00403 0.00000 0.01549 0.01565 2.95195 D38 0.82788 -0.00080 0.00000 -0.00161 -0.00155 0.82633 D39 -1.26565 0.00021 0.00000 0.00121 0.00119 -1.26446 D40 -1.25278 0.00353 0.00000 0.01127 0.01170 -1.24108 D41 2.92199 -0.00130 0.00000 -0.00583 -0.00550 2.91649 D42 0.82845 -0.00030 0.00000 -0.00301 -0.00276 0.82569 D43 -1.27229 -0.00138 0.00000 0.00111 0.00098 -1.27130 D44 0.88128 0.00012 0.00000 0.00379 0.00384 0.88511 D45 3.07158 0.00254 0.00000 -0.00242 -0.00207 3.06951 D46 2.88312 -0.00054 0.00000 0.00544 0.00524 2.88836 D47 -1.24650 0.00095 0.00000 0.00811 0.00810 -1.23841 D48 0.94380 0.00338 0.00000 0.00191 0.00219 0.94599 D49 0.71387 -0.00424 0.00000 -0.00897 -0.00937 0.70450 D50 2.86743 -0.00274 0.00000 -0.00629 -0.00651 2.86092 D51 -1.22545 -0.00032 0.00000 -0.01250 -0.01242 -1.23787 D52 -2.42991 0.00411 0.00000 0.02811 0.02796 -2.40196 D53 0.69708 0.00663 0.00000 0.04991 0.04975 0.74683 D54 1.83308 0.00900 0.00000 0.04269 0.04268 1.87576 D55 -1.32311 0.01152 0.00000 0.06448 0.06447 -1.25864 D56 -0.34776 0.00293 0.00000 0.02063 0.02065 -0.32710 D57 2.77924 0.00545 0.00000 0.04242 0.04245 2.82168 D58 0.43951 -0.00397 0.00000 -0.02136 -0.02145 0.41805 D59 -1.59840 -0.00439 0.00000 -0.03457 -0.03459 -1.63299 D60 2.53870 -0.00002 0.00000 -0.01504 -0.01505 2.52365 D61 2.61401 -0.00225 0.00000 -0.01429 -0.01431 2.59970 D62 0.57610 -0.00267 0.00000 -0.02750 -0.02745 0.54865 D63 -1.56998 0.00170 0.00000 -0.00797 -0.00791 -1.57789 D64 -1.62012 -0.01030 0.00000 -0.04109 -0.04140 -1.66153 D65 2.62516 -0.01072 0.00000 -0.05430 -0.05454 2.57062 D66 0.47907 -0.00635 0.00000 -0.03477 -0.03500 0.44407 D67 -2.62214 0.01084 0.00000 0.05333 0.05368 -2.56846 D68 0.51725 0.00789 0.00000 0.04048 0.04031 0.55756 D69 1.49721 0.00482 0.00000 0.03721 0.03751 1.53472 D70 -1.64659 0.00187 0.00000 0.02437 0.02415 -1.62244 D71 -0.55551 0.00821 0.00000 0.04420 0.04410 -0.51141 D72 2.58387 0.00526 0.00000 0.03135 0.03074 2.61461 D73 1.67356 0.00126 0.00000 0.03269 0.03269 1.70626 D74 -1.46667 -0.00138 0.00000 0.00891 0.00829 -1.45838 D75 -0.29982 0.00250 0.00000 0.01877 0.01909 -0.28073 D76 2.84313 -0.00013 0.00000 -0.00500 -0.00532 2.83781 D77 -2.48269 0.00478 0.00000 0.03523 0.03549 -2.44720 D78 0.66026 0.00214 0.00000 0.01146 0.01109 0.67134 D79 0.47431 -0.00359 0.00000 -0.05077 -0.05173 0.42257 D80 -2.68447 -0.00101 0.00000 -0.02730 -0.02776 -2.71223 D81 -2.68190 -0.00121 0.00000 -0.02939 -0.02971 -2.71161 D82 0.44251 0.00137 0.00000 -0.00592 -0.00573 0.43677 D83 -0.03082 -0.00063 0.00000 0.00178 0.00161 -0.02921 D84 3.10942 0.00206 0.00000 0.02566 0.02423 3.13365 D85 0.36318 0.00011 0.00000 -0.01786 -0.01825 0.34494 D86 -2.77620 0.00297 0.00000 -0.00522 -0.00633 -2.78253 Item Value Threshold Converged? Maximum Force 0.084451 0.000450 NO RMS Force 0.015357 0.000300 NO Maximum Displacement 0.215764 0.001800 NO RMS Displacement 0.043667 0.001200 NO Predicted change in Energy=-4.505171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222396 -0.102545 -0.396955 2 6 0 1.716444 -0.299977 -0.144677 3 6 0 1.169289 2.208370 0.039887 4 6 0 -0.110946 1.326508 0.103870 5 1 0 0.065453 -0.201976 -1.482918 6 1 0 -0.428699 -0.817676 0.124456 7 1 0 -0.944558 1.726633 -0.488570 8 1 0 -0.394738 1.298887 1.166920 9 6 0 2.450311 0.545406 -1.225546 10 1 0 2.451777 0.052193 -2.208732 11 6 0 1.830487 1.953999 -1.316301 12 1 0 1.042744 2.079854 -2.074371 13 1 0 0.908860 3.263081 0.204632 14 1 0 2.048804 -1.344996 -0.209492 15 6 0 2.061119 1.676115 1.155476 16 1 0 2.617741 2.326379 1.817957 17 6 0 2.071544 0.319901 1.200625 18 1 0 2.295529 -0.274575 2.076794 19 6 0 3.056151 2.806771 -1.609710 20 6 0 3.886820 0.865762 -0.827220 21 8 0 4.262141 2.128114 -1.332613 22 8 0 4.664636 0.200382 -0.160134 23 8 0 3.075876 3.942935 -2.056783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528006 0.000000 3 C 2.535304 2.573955 0.000000 4 C 1.550528 2.458980 1.555884 0.000000 5 H 1.101740 2.127502 3.057312 2.210266 0.000000 6 H 1.098730 2.223080 3.423108 2.167698 1.790789 7 H 2.171651 3.362490 2.231521 1.098177 2.393403 8 H 2.188737 2.955290 2.131559 1.100625 3.079935 9 C 2.463739 1.556120 2.451079 2.989567 2.512443 10 H 2.876912 2.219248 3.369001 3.679614 2.507180 11 C 2.767765 2.542855 1.530076 2.485919 2.791296 12 H 2.872204 3.137066 2.121937 2.577453 2.551795 13 H 3.487202 3.670094 1.098808 2.190998 3.945349 14 H 2.216888 1.098512 3.669080 3.449587 2.619502 15 C 2.992420 2.390427 1.524204 2.438436 3.804081 16 H 4.067332 3.400296 2.296405 3.373955 4.878784 17 C 2.479934 1.523215 2.393260 2.641854 3.390894 18 H 3.232168 2.295848 3.403296 3.499574 4.201197 19 C 4.238521 3.686871 2.576723 3.893333 4.244162 20 C 3.814545 2.556432 3.152689 4.130539 4.021549 21 O 4.708591 3.713137 3.384661 4.672253 4.802510 22 O 4.458850 2.990390 4.036022 4.913659 4.802514 23 O 5.221425 4.848351 3.322621 4.655099 5.154828 6 7 8 9 10 6 H 0.000000 7 H 2.667474 0.000000 8 H 2.359602 1.796083 0.000000 9 C 3.459653 3.669274 3.792879 0.000000 10 H 3.807570 4.159063 4.588237 1.099962 0.000000 11 C 3.855111 2.904773 3.398114 1.541607 2.190731 12 H 3.923731 2.566885 3.630734 2.248617 2.472819 13 H 4.295121 2.505266 2.546257 3.436166 4.302874 14 H 2.554919 4.298024 3.854286 2.183390 2.472142 15 C 3.671674 3.426301 2.484686 2.664440 3.756014 16 H 4.694020 4.285993 3.248787 3.530271 4.627493 17 C 2.950159 3.732177 2.653694 2.465892 3.440925 18 H 3.395291 4.591741 3.246719 3.406138 4.300805 19 C 5.318658 4.292939 4.678891 2.372424 2.883019 20 C 4.728991 4.919146 4.742988 1.524746 2.151701 21 O 5.727539 5.289925 5.349934 2.408143 2.890406 22 O 5.201874 5.822403 5.344628 2.481407 3.019182 23 O 6.301053 4.851307 5.424795 3.553237 3.943408 11 12 13 14 15 11 C 0.000000 12 H 1.100477 0.000000 13 H 2.208241 2.571343 0.000000 14 H 3.486553 4.027347 4.765012 0.000000 15 C 2.498018 3.410573 2.179511 3.315177 0.000000 16 H 3.253000 4.206139 2.529922 4.232403 1.082383 17 C 3.010531 3.857650 3.317551 2.181932 1.357005 18 H 4.086061 4.934062 4.235900 2.536490 2.170015 19 C 1.521697 2.190463 2.847966 4.495834 3.148766 20 C 2.377386 3.334392 3.959811 2.940636 2.814417 21 O 2.437934 3.304096 3.859503 4.268811 3.352520 22 O 3.527647 4.507196 4.859942 3.038619 3.269085 23 O 2.460727 2.757718 3.205020 5.694697 4.060396 16 17 18 19 20 16 H 0.000000 17 C 2.169190 0.000000 18 H 2.633586 1.082240 0.000000 19 C 3.488822 3.879685 4.864519 0.000000 20 C 3.277336 2.775851 3.502267 2.251626 0.000000 21 O 3.559417 3.806001 4.611348 1.411301 1.410610 22 O 3.552814 2.930883 3.292735 3.388474 1.221774 23 O 4.223357 4.974511 5.956743 1.221119 3.411517 21 22 23 21 O 0.000000 22 O 2.291912 0.000000 23 O 2.285875 4.486439 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 2.335225 -0.230724 -0.942940 2 6 0 1.405685 0.924540 -0.573990 3 6 0 0.656134 -1.181844 0.701381 4 6 0 2.091758 -1.332277 0.120751 5 1 0 2.044822 -0.565355 -1.951663 6 1 0 3.403988 0.024118 -0.945624 7 1 0 2.275911 -2.314547 -0.334472 8 1 0 2.769935 -1.189843 0.975832 9 6 0 -0.026787 0.469116 -0.976636 10 1 0 -0.198892 0.548165 -2.060171 11 6 0 -0.292607 -0.965691 -0.479424 12 1 0 -0.077349 -1.767645 -1.201631 13 1 0 0.400819 -2.061969 1.307658 14 1 0 1.643822 1.871274 -1.077689 15 6 0 0.714273 0.080878 1.553056 16 1 0 0.249506 0.148884 2.528207 17 6 0 1.397391 1.081063 0.941139 18 1 0 1.892087 1.900316 1.446454 19 6 0 -1.769325 -0.893594 -0.119328 20 6 0 -1.107501 1.255052 -0.242326 21 8 0 -2.231321 0.435300 -0.008112 22 8 0 -1.086347 2.415163 0.140329 23 8 0 -2.536098 -1.829527 0.045658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3446877 0.8958143 0.6804942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9919453977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 -0.012161 -0.003998 -0.029967 Ang= -3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.123625302424 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008494514 0.025082896 0.012316764 2 6 0.002064781 0.013137886 0.009974586 3 6 0.005684935 -0.010321212 0.009498448 4 6 0.016684039 -0.009335225 -0.014389321 5 1 -0.007578037 0.000235020 -0.011257271 6 1 -0.002050577 -0.010165200 0.006316135 7 1 -0.005947167 0.008094214 -0.006659847 8 1 -0.008708978 -0.002446568 0.011174056 9 6 -0.001374998 -0.003356591 0.014927281 10 1 -0.001203858 -0.008405118 -0.009153810 11 6 0.011762550 -0.003867444 0.013065318 12 1 -0.002443178 -0.000019482 -0.014212014 13 1 -0.000742851 0.011827894 -0.000639255 14 1 0.001151297 -0.011394459 0.000107645 15 6 -0.014682817 -0.013678632 -0.007505983 16 1 -0.005600575 0.006942095 0.007790909 17 6 0.001396222 0.014107816 -0.017864112 18 1 0.009540474 -0.006745082 0.000447979 19 6 -0.009736406 0.007221263 0.000200989 20 6 0.000417862 -0.014935865 -0.002631080 21 8 -0.018324080 -0.000258575 0.007184037 22 8 0.006922169 0.013513669 -0.011276718 23 8 0.014274679 -0.005233300 0.002585263 ------------------------------------------------------------------- Cartesian Forces: Max 0.025082896 RMS 0.009650928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020253105 RMS 0.005176619 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= -4.25D-02 DEPred=-4.51D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1549D+00 Trust test= 9.42D-01 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00513 0.00542 0.00714 0.00858 Eigenvalues --- 0.00875 0.01397 0.01719 0.02213 0.02932 Eigenvalues --- 0.03158 0.03896 0.04236 0.04480 0.04591 Eigenvalues --- 0.04988 0.05043 0.05189 0.05257 0.05346 Eigenvalues --- 0.05893 0.06805 0.06955 0.07271 0.07573 Eigenvalues --- 0.07785 0.08391 0.08693 0.09397 0.10576 Eigenvalues --- 0.11991 0.15923 0.16000 0.16150 0.18254 Eigenvalues --- 0.21408 0.22088 0.23153 0.24692 0.24954 Eigenvalues --- 0.25011 0.25975 0.26213 0.27997 0.28094 Eigenvalues --- 0.29017 0.30400 0.30986 0.35964 0.36600 Eigenvalues --- 0.37176 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39413 Eigenvalues --- 0.47874 0.80182 0.92796 RFO step: Lambda=-1.98700440D-02 EMin= 4.20868797D-03 Quartic linear search produced a step of 0.54460. Iteration 1 RMS(Cart)= 0.08224676 RMS(Int)= 0.00428993 Iteration 2 RMS(Cart)= 0.00526297 RMS(Int)= 0.00137662 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00137659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88751 0.00206 0.02528 -0.01661 0.00926 2.89677 R2 2.93007 -0.00963 -0.00824 -0.04144 -0.04902 2.88105 R3 2.08199 0.01215 0.03267 -0.00012 0.03255 2.11453 R4 2.07630 0.01083 0.02957 -0.00076 0.02881 2.10511 R5 2.94064 -0.00763 -0.00408 -0.03998 -0.04401 2.89663 R6 2.07589 0.01118 0.02934 0.00088 0.03022 2.10611 R7 2.87846 -0.00912 -0.01594 -0.02238 -0.03803 2.84042 R8 2.94020 -0.00427 -0.00698 -0.02276 -0.02999 2.91020 R9 2.89142 0.00144 0.02936 -0.02259 0.00620 2.89762 R10 2.07645 0.01143 0.02965 0.00140 0.03104 2.10749 R11 2.88033 -0.00823 -0.01849 -0.01899 -0.03773 2.84260 R12 2.07525 0.01106 0.02900 0.00089 0.02989 2.10514 R13 2.07988 0.01310 0.03152 0.00503 0.03654 2.11642 R14 2.07863 0.01195 0.03084 0.00167 0.03250 2.11113 R15 2.91322 0.00579 0.02581 -0.00055 0.02347 2.93669 R16 2.88135 -0.00046 -0.00269 0.00634 0.00236 2.88371 R17 2.07960 0.01154 0.03136 -0.00062 0.03075 2.11035 R18 2.87559 -0.00236 -0.01488 0.00503 -0.01004 2.86555 R19 2.04541 0.00606 0.01274 0.00489 0.01763 2.06304 R20 2.56437 -0.00452 -0.00065 -0.01304 -0.01352 2.55084 R21 2.04514 0.00604 0.01260 0.00503 0.01763 2.06276 R22 2.66697 -0.01381 -0.04849 0.01136 -0.03553 2.63144 R23 2.30758 -0.00559 -0.03837 0.03887 0.00051 2.30809 R24 2.66567 -0.01013 -0.04248 0.02367 -0.01751 2.64816 R25 2.30882 -0.00911 -0.03769 0.03172 -0.00598 2.30284 A1 1.85039 0.00300 0.01291 0.03349 0.04438 1.89477 A2 1.86540 0.00077 0.00546 0.00525 0.01151 1.87691 A3 2.00091 -0.00244 -0.00666 -0.02937 -0.03587 1.96504 A4 1.95081 -0.00231 -0.01144 -0.02352 -0.03411 1.91670 A5 1.89568 0.00073 -0.00064 0.02188 0.02173 1.91741 A6 1.90139 0.00016 0.00004 -0.00862 -0.00898 1.89241 A7 1.85068 -0.00102 -0.00404 -0.00638 -0.01039 1.84029 A8 1.99216 0.00199 0.01075 -0.02065 -0.00956 1.98260 A9 1.89777 -0.00193 -0.00961 0.02337 0.01239 1.91017 A10 1.91043 -0.00158 -0.00683 0.00677 -0.00005 1.91038 A11 1.85713 0.00074 0.00482 -0.00770 -0.00330 1.85383 A12 1.94842 0.00159 0.00414 0.00469 0.01002 1.95844 A13 1.87318 -0.00164 -0.00656 -0.00586 -0.01231 1.86087 A14 1.92076 -0.00001 -0.00214 0.00565 0.00377 1.92453 A15 1.82702 -0.00052 -0.00282 0.00431 0.00063 1.82765 A16 1.97674 0.00056 0.00774 -0.02308 -0.01508 1.96166 A17 1.91541 0.00055 0.00225 0.01307 0.01382 1.92924 A18 1.94349 0.00087 0.00048 0.00765 0.00945 1.95295 A19 1.90944 0.00079 0.00068 -0.00491 -0.00610 1.90334 A20 1.90154 0.00273 0.00958 0.01879 0.02952 1.93107 A21 1.92227 -0.00259 -0.00852 -0.00927 -0.01774 1.90453 A22 1.97785 -0.00157 -0.00506 -0.01236 -0.01665 1.96120 A23 1.84015 0.00108 0.00324 0.02019 0.02373 1.86388 A24 1.91184 -0.00063 -0.00063 -0.01316 -0.01387 1.89797 A25 1.95831 0.00097 0.00468 -0.00283 0.00177 1.96008 A26 1.92588 -0.00061 -0.00710 -0.00498 -0.01403 1.91185 A27 1.95735 0.00301 0.01542 0.01297 0.03155 1.98889 A28 1.93651 -0.00004 0.00413 -0.00765 -0.00126 1.93525 A29 1.90335 -0.00204 -0.01112 -0.01846 -0.03026 1.87309 A30 1.77440 -0.00153 -0.00699 0.02289 0.01297 1.78737 A31 1.84779 -0.00067 0.00711 0.02136 0.02719 1.87498 A32 1.85691 0.00131 0.00337 0.00733 0.01096 1.86787 A33 2.01065 0.00109 0.00172 -0.01262 -0.01101 1.99964 A34 2.01845 -0.00108 -0.00343 -0.03338 -0.03583 1.98262 A35 1.77171 0.00120 -0.00290 0.03138 0.02709 1.79880 A36 1.96021 -0.00185 -0.00540 -0.01403 -0.01848 1.94173 A37 2.14014 -0.00513 -0.01678 -0.02269 -0.03692 2.10322 A38 1.95826 0.00226 0.01014 0.01954 0.02366 1.98192 A39 2.18475 0.00286 0.00668 0.00296 0.01220 2.19696 A40 1.95578 0.00281 0.01261 0.02041 0.02722 1.98299 A41 2.14092 -0.00555 -0.01820 -0.02398 -0.04004 2.10088 A42 2.18647 0.00272 0.00565 0.00332 0.01112 2.19759 A43 1.96161 -0.00528 -0.00335 -0.02343 -0.02870 1.93291 A44 2.22059 0.01923 0.03427 0.05274 0.08749 2.30808 A45 2.10076 -0.01399 -0.03104 -0.02981 -0.06011 2.04064 A46 1.92314 -0.00454 -0.00485 -0.00324 -0.01149 1.91165 A47 2.24978 0.02025 0.04043 0.04220 0.08404 2.33382 A48 2.11017 -0.01574 -0.03563 -0.03925 -0.07322 2.03695 A49 1.84763 0.01264 0.02992 0.03487 0.06437 1.91200 D1 -1.29541 -0.00074 -0.00274 0.01825 0.01466 -1.28075 D2 2.88333 0.00075 0.00207 0.02656 0.02733 2.91065 D3 0.69543 -0.00129 -0.00378 0.01706 0.01134 0.70677 D4 0.78795 -0.00150 -0.00682 0.01069 0.00414 0.79210 D5 -1.31650 -0.00002 -0.00202 0.01901 0.01681 -1.29969 D6 2.77879 -0.00205 -0.00786 0.00950 0.00082 2.77961 D7 2.89675 -0.00228 -0.00700 -0.01488 -0.02115 2.87560 D8 0.79230 -0.00079 -0.00220 -0.00657 -0.00848 0.78381 D9 -1.39560 -0.00283 -0.00804 -0.01607 -0.02447 -1.42007 D10 0.45032 -0.00227 -0.01107 -0.05834 -0.07049 0.37983 D11 2.62122 -0.00190 -0.01065 -0.06455 -0.07579 2.54544 D12 -1.56459 -0.00256 -0.01055 -0.07464 -0.08559 -1.65018 D13 -1.57605 -0.00376 -0.01944 -0.07210 -0.09170 -1.66775 D14 0.59485 -0.00339 -0.01901 -0.07830 -0.09700 0.49785 D15 2.69222 -0.00404 -0.01891 -0.08839 -0.10680 2.58542 D16 2.60884 -0.00299 -0.01177 -0.06114 -0.07333 2.53551 D17 -1.50344 -0.00262 -0.01135 -0.06734 -0.07863 -1.58207 D18 0.59393 -0.00328 -0.01125 -0.07743 -0.08843 0.50550 D19 -1.35248 -0.00053 -0.00367 0.05054 0.04626 -1.30621 D20 0.81669 -0.00034 -0.00015 0.03480 0.03554 0.85223 D21 2.78135 -0.00085 -0.00395 0.06720 0.06106 2.84241 D22 0.80416 0.00033 0.00287 0.02559 0.02845 0.83262 D23 2.97333 0.00053 0.00639 0.00984 0.01773 2.99106 D24 -1.34520 0.00001 0.00259 0.04224 0.04325 -1.30195 D25 2.91210 0.00179 0.00692 0.03042 0.03847 2.95057 D26 -1.20192 0.00199 0.01044 0.01468 0.02775 -1.17417 D27 0.76274 0.00148 0.00664 0.04708 0.05327 0.81601 D28 -1.26677 0.00744 0.03505 0.11989 0.15491 -1.11186 D29 1.86824 0.00509 0.02211 0.07962 0.10212 1.97037 D30 0.71984 0.00572 0.02828 0.11967 0.14704 0.86689 D31 -2.42833 0.00338 0.01535 0.07940 0.09425 -2.33408 D32 2.80318 0.00516 0.02529 0.12573 0.15056 2.95374 D33 -0.34500 0.00282 0.01235 0.08546 0.09777 -0.24723 D34 0.79375 0.00204 0.00458 0.03961 0.04412 0.83786 D35 -1.33187 -0.00097 -0.00479 0.02745 0.02202 -1.30985 D36 2.86052 -0.00001 -0.00330 0.03736 0.03315 2.89367 D37 2.95195 0.00167 0.00852 0.01091 0.02011 2.97205 D38 0.82633 -0.00134 -0.00084 -0.00125 -0.00199 0.82434 D39 -1.26446 -0.00039 0.00065 0.00865 0.00914 -1.25532 D40 -1.24108 0.00240 0.00637 0.02528 0.03361 -1.20747 D41 2.91649 -0.00061 -0.00300 0.01312 0.01152 2.92800 D42 0.82569 0.00034 -0.00150 0.02303 0.02265 0.84834 D43 -1.27130 0.00051 0.00054 0.02308 0.02342 -1.24789 D44 0.88511 -0.00042 0.00209 -0.00055 0.00214 0.88725 D45 3.06951 -0.00105 -0.00113 -0.02183 -0.02092 3.04858 D46 2.88836 0.00132 0.00286 0.03464 0.03631 2.92467 D47 -1.23841 0.00039 0.00441 0.01101 0.01504 -1.22337 D48 0.94599 -0.00025 0.00119 -0.01027 -0.00803 0.93796 D49 0.70450 -0.00068 -0.00510 0.03149 0.02440 0.72890 D50 2.86092 -0.00161 -0.00355 0.00787 0.00312 2.86404 D51 -1.23787 -0.00225 -0.00676 -0.01341 -0.01994 -1.25781 D52 -2.40196 0.00283 0.01522 0.07696 0.09157 -2.31038 D53 0.74683 0.00405 0.02709 0.10516 0.13163 0.87846 D54 1.87576 0.00474 0.02324 0.07556 0.09919 1.97495 D55 -1.25864 0.00596 0.03511 0.10375 0.13925 -1.11939 D56 -0.32710 0.00296 0.01125 0.09017 0.10140 -0.22571 D57 2.82168 0.00418 0.02312 0.11837 0.14145 2.96314 D58 0.41805 -0.00251 -0.01168 -0.06174 -0.07429 0.34377 D59 -1.63299 -0.00306 -0.01884 -0.06657 -0.08551 -1.71850 D60 2.52365 -0.00102 -0.00820 -0.05302 -0.06194 2.46170 D61 2.59970 -0.00172 -0.00779 -0.07454 -0.08296 2.51674 D62 0.54865 -0.00228 -0.01495 -0.07936 -0.09418 0.45447 D63 -1.57789 -0.00024 -0.00431 -0.06581 -0.07062 -1.64851 D64 -1.66153 -0.00489 -0.02255 -0.08688 -0.11145 -1.77298 D65 2.57062 -0.00544 -0.02970 -0.09170 -0.12268 2.44794 D66 0.44407 -0.00340 -0.01906 -0.07815 -0.09911 0.34496 D67 -2.56846 0.00643 0.02924 0.10407 0.13340 -2.43505 D68 0.55756 0.00399 0.02196 0.08220 0.10387 0.66143 D69 1.53472 0.00456 0.02043 0.11219 0.13174 1.66647 D70 -1.62244 0.00211 0.01315 0.09031 0.10221 -1.52023 D71 -0.51141 0.00620 0.02402 0.11711 0.13929 -0.37212 D72 2.61461 0.00375 0.01674 0.09523 0.10976 2.72437 D73 1.70626 0.00253 0.01781 0.07870 0.09535 1.80161 D74 -1.45838 0.00034 0.00451 0.05286 0.05519 -1.40319 D75 -0.28073 0.00213 0.01040 0.03983 0.05129 -0.22945 D76 2.83781 -0.00005 -0.00290 0.01399 0.01113 2.84894 D77 -2.44720 0.00365 0.01933 0.06739 0.08700 -2.36020 D78 0.67134 0.00146 0.00604 0.04156 0.04684 0.71819 D79 0.42257 -0.00527 -0.02817 -0.15100 -0.18178 0.24080 D80 -2.71223 -0.00282 -0.01512 -0.10936 -0.12532 -2.83755 D81 -2.71161 -0.00398 -0.01618 -0.12182 -0.13894 -2.85055 D82 0.43677 -0.00152 -0.00312 -0.08018 -0.08248 0.35429 D83 -0.02921 0.00002 0.00087 0.02675 0.02791 -0.00130 D84 3.13365 0.00155 0.01320 0.04936 0.05911 -3.09042 D85 0.34494 -0.00235 -0.00994 -0.08974 -0.10108 0.24385 D86 -2.78253 -0.00049 -0.00345 -0.07072 -0.07872 -2.86125 Item Value Threshold Converged? Maximum Force 0.020253 0.000450 NO RMS Force 0.005177 0.000300 NO Maximum Displacement 0.490467 0.001800 NO RMS Displacement 0.081602 0.001200 NO Predicted change in Energy=-2.231192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236953 -0.079480 -0.355402 2 6 0 1.736163 -0.286940 -0.112248 3 6 0 1.138028 2.211610 0.054364 4 6 0 -0.131036 1.339246 0.064318 5 1 0 0.051652 -0.211095 -1.451039 6 1 0 -0.391959 -0.813208 0.198724 7 1 0 -0.931750 1.748163 -0.593426 8 1 0 -0.505062 1.324196 1.119873 9 6 0 2.442587 0.512727 -1.212732 10 1 0 2.383233 0.008444 -2.207834 11 6 0 1.843130 1.944862 -1.280871 12 1 0 1.078879 2.071755 -2.085200 13 1 0 0.869323 3.285985 0.185767 14 1 0 2.053478 -1.353925 -0.166796 15 6 0 1.965141 1.696047 1.200146 16 1 0 2.410035 2.387969 1.917885 17 6 0 2.125597 0.355812 1.189475 18 1 0 2.444821 -0.257546 2.034110 19 6 0 3.059382 2.813725 -1.536274 20 6 0 3.916752 0.787420 -0.929829 21 8 0 4.232739 2.095763 -1.319909 22 8 0 4.811907 0.136687 -0.419678 23 8 0 3.179186 3.961327 -1.936830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532904 0.000000 3 C 2.495784 2.574544 0.000000 4 C 1.524587 2.482355 1.540013 0.000000 5 H 1.118963 2.153065 3.052204 2.175601 0.000000 6 H 1.113976 2.214174 3.392819 2.172373 1.811366 7 H 2.182384 3.389828 2.217745 1.113995 2.353990 8 H 2.167332 3.022742 2.150013 1.119963 3.045757 9 C 2.439374 1.532829 2.488697 2.989569 2.509437 10 H 2.836504 2.213014 3.394410 3.640777 2.461139 11 C 2.744861 2.521519 1.533355 2.464475 2.808291 12 H 2.885975 3.144519 2.144946 2.573109 2.582394 13 H 3.466860 3.688634 1.115236 2.192091 3.946807 14 H 2.227004 1.114505 3.687818 3.475440 2.638683 15 C 2.925553 2.388943 1.504239 2.410677 3.785156 16 H 3.997303 3.425009 2.263142 3.315504 4.864848 17 C 2.478528 1.503088 2.389091 2.706568 3.405135 18 H 3.258245 2.260512 3.424008 3.614535 4.227964 19 C 4.210844 3.659629 2.565984 3.861962 4.266525 20 C 3.823926 2.564694 3.273876 4.204453 4.025877 21 O 4.650620 3.656311 3.388110 4.640144 4.777057 22 O 4.580510 3.119964 4.245870 5.110097 4.883102 23 O 5.242688 4.843468 3.345548 4.673058 5.237038 6 7 8 9 10 6 H 0.000000 7 H 2.734867 0.000000 8 H 2.330194 1.815820 0.000000 9 C 3.432923 3.646367 3.845537 0.000000 10 H 3.764084 4.077015 4.598596 1.117163 0.000000 11 C 3.846008 2.865524 3.415084 1.554028 2.213749 12 H 3.962662 2.524427 3.652424 2.247547 2.444101 13 H 4.288868 2.493171 2.571012 3.481655 4.331689 14 H 2.531036 4.326263 3.920966 2.174805 2.476010 15 C 3.585404 3.407578 2.499323 2.729502 3.825850 16 H 4.588488 4.228896 3.204095 3.649432 4.762816 17 C 2.947250 3.803255 2.804100 2.428107 3.424726 18 H 3.424138 4.725256 3.469805 3.336961 4.250722 19 C 5.298738 4.237159 4.688184 2.404103 2.962731 20 C 4.732931 4.954207 4.903248 1.525993 2.142844 21 O 5.670643 5.226907 5.384664 2.392099 2.926770 22 O 5.325875 5.967968 5.661321 2.526662 3.018676 23 O 6.333234 4.858253 5.465489 3.599964 4.041320 11 12 13 14 15 11 C 0.000000 12 H 1.116748 0.000000 13 H 2.213129 2.583710 0.000000 14 H 3.488181 4.045417 4.801593 0.000000 15 C 2.496445 3.423464 2.181212 3.343451 0.000000 16 H 3.278683 4.230444 2.486053 4.298233 1.091713 17 C 2.950843 3.842340 3.342390 2.183546 1.349848 18 H 4.025137 4.925460 4.295949 2.489816 2.177640 19 C 1.516385 2.185001 2.825741 4.500736 3.151914 20 C 2.400585 3.322336 4.095632 2.939280 3.028396 21 O 2.394687 3.245471 3.872500 4.240188 3.413569 22 O 3.581171 4.522604 5.082186 3.145601 3.627604 23 O 2.506284 2.829096 3.208889 5.714205 4.055369 16 17 18 19 20 16 H 0.000000 17 C 2.177418 0.000000 18 H 2.648296 1.091568 0.000000 19 C 3.540358 3.787215 4.749530 0.000000 20 C 3.597420 2.808197 3.470370 2.282273 0.000000 21 O 3.727056 3.710052 4.470364 1.392498 1.401346 22 O 4.037508 3.139053 3.432141 3.388904 1.218610 23 O 4.233896 4.887082 5.840081 1.221387 3.410533 21 22 23 21 O 0.000000 22 O 2.232450 0.000000 23 O 2.229550 4.426669 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 2.343399 0.024427 -0.914134 2 6 0 1.328398 1.074569 -0.448550 3 6 0 0.792241 -1.216165 0.597084 4 6 0 2.194345 -1.215677 -0.039896 5 1 0 2.102475 -0.229459 -1.976949 6 1 0 3.393086 0.394745 -0.869817 7 1 0 2.391728 -2.138986 -0.631101 8 1 0 2.931860 -1.162360 0.801261 9 6 0 -0.035026 0.566072 -0.930290 10 1 0 -0.174342 0.703534 -2.030176 11 6 0 -0.202966 -0.926894 -0.532988 12 1 0 0.027758 -1.638741 -1.361944 13 1 0 0.595311 -2.193510 1.096851 14 1 0 1.514421 2.090843 -0.866527 15 6 0 0.819010 -0.078451 1.580763 16 1 0 0.454059 -0.218476 2.600097 17 6 0 1.267538 1.080293 1.053294 18 1 0 1.621884 1.945460 1.616717 19 6 0 -1.661246 -1.011291 -0.125901 20 6 0 -1.222989 1.225805 -0.235920 21 8 0 -2.203836 0.261416 0.031782 22 8 0 -1.451465 2.360143 0.146291 23 8 0 -2.419008 -1.957706 0.022029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299228 0.8875923 0.6711805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8749118843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998706 -0.032871 -0.002252 -0.038749 Ang= -5.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.144871674970 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347609 0.001439107 0.000066687 2 6 0.001317861 -0.001121981 0.001829067 3 6 -0.000623659 0.004208358 0.001570183 4 6 -0.001503524 -0.001488852 0.000870693 5 1 -0.003628742 -0.002041761 -0.001201262 6 1 0.001959477 -0.002734986 0.001513465 7 1 0.000719817 0.002147472 -0.001393358 8 1 -0.004647945 0.000743798 0.000014391 9 6 0.009828551 0.005143320 -0.004047947 10 1 -0.002635035 -0.002680977 -0.000477518 11 6 0.003857298 0.000133732 0.004190407 12 1 0.003117787 -0.000702098 -0.005279777 13 1 0.001782049 0.002287455 -0.001897849 14 1 -0.002582268 -0.002615517 0.001220712 15 6 0.004586281 -0.004643278 -0.001055798 16 1 -0.005975627 0.000464822 0.004488603 17 6 -0.004151999 0.005096956 0.002937824 18 1 0.007456196 -0.000390669 -0.001853737 19 6 -0.009029823 0.001090061 -0.002882193 20 6 -0.008670390 -0.002748865 0.000904145 21 8 0.005878891 0.001025724 0.002937377 22 8 0.001592215 0.000786719 -0.005878361 23 8 0.001700196 -0.003398540 0.003424245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828551 RMS 0.003490820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768724 RMS 0.001705541 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 DE= -2.12D-02 DEPred=-2.23D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 8.4853D-01 2.3729D+00 Trust test= 9.52D-01 RLast= 7.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00488 0.00525 0.00710 0.00833 Eigenvalues --- 0.00895 0.01359 0.01826 0.02158 0.02922 Eigenvalues --- 0.03172 0.03783 0.04286 0.04486 0.04598 Eigenvalues --- 0.04914 0.04973 0.05170 0.05205 0.05400 Eigenvalues --- 0.05845 0.06628 0.07086 0.07574 0.07677 Eigenvalues --- 0.07929 0.08420 0.08737 0.09364 0.10661 Eigenvalues --- 0.12113 0.15801 0.15975 0.16275 0.18385 Eigenvalues --- 0.20688 0.22086 0.23569 0.24944 0.25017 Eigenvalues --- 0.25276 0.26154 0.27053 0.28056 0.28244 Eigenvalues --- 0.29453 0.30554 0.32040 0.35747 0.36728 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.38829 Eigenvalues --- 0.47940 0.80231 0.92237 RFO step: Lambda=-1.08727828D-02 EMin= 3.98767656D-03 Quartic linear search produced a step of 0.50247. Iteration 1 RMS(Cart)= 0.10098474 RMS(Int)= 0.00547884 Iteration 2 RMS(Cart)= 0.00665281 RMS(Int)= 0.00146617 Iteration 3 RMS(Cart)= 0.00002422 RMS(Int)= 0.00146600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89677 0.00272 0.00465 0.00990 0.01530 2.91207 R2 2.88105 0.00313 -0.02463 0.03660 0.01326 2.89431 R3 2.11453 0.00202 0.01635 -0.00935 0.00700 2.12154 R4 2.10511 0.00145 0.01448 -0.00954 0.00494 2.11005 R5 2.89663 0.00577 -0.02212 0.03928 0.01706 2.91369 R6 2.10611 0.00171 0.01519 -0.00911 0.00607 2.11218 R7 2.84042 0.00363 -0.01911 0.03235 0.01304 2.85346 R8 2.91020 0.00480 -0.01507 0.03170 0.01688 2.92708 R9 2.89762 0.00290 0.00311 0.00935 0.01217 2.90979 R10 2.10749 0.00155 0.01560 -0.01001 0.00559 2.11308 R11 2.84260 0.00303 -0.01896 0.02696 0.00766 2.85026 R12 2.10514 0.00109 0.01502 -0.01108 0.00394 2.10908 R13 2.11642 0.00156 0.01836 -0.01225 0.00612 2.12254 R14 2.11113 0.00178 0.01633 -0.00992 0.00641 2.11754 R15 2.93669 -0.00054 0.01179 -0.01503 -0.00602 2.93067 R16 2.88371 -0.00507 0.00118 -0.02217 -0.02220 2.86151 R17 2.11035 0.00159 0.01545 -0.01000 0.00545 2.11580 R18 2.86555 -0.00417 -0.00504 -0.01393 -0.01904 2.84651 R19 2.06304 0.00081 0.00886 -0.00536 0.00350 2.06654 R20 2.55084 -0.00126 -0.00680 0.00095 -0.00655 2.54430 R21 2.06276 0.00097 0.00886 -0.00480 0.00406 2.06682 R22 2.63144 0.00265 -0.01785 0.02850 0.01276 2.64420 R23 2.30809 -0.00415 0.00025 -0.00232 -0.00207 2.30602 R24 2.64816 0.00015 -0.00880 0.01359 0.00631 2.65448 R25 2.30284 -0.00171 -0.00300 0.00394 0.00093 2.30377 A1 1.89477 0.00015 0.02230 0.00106 0.02018 1.91495 A2 1.87691 0.00036 0.00578 0.00218 0.00894 1.88585 A3 1.96504 -0.00121 -0.01802 -0.01139 -0.02909 1.93595 A4 1.91670 -0.00020 -0.01714 0.00864 -0.00789 1.90881 A5 1.91741 0.00156 0.01092 0.01228 0.02467 1.94207 A6 1.89241 -0.00069 -0.00451 -0.01253 -0.01761 1.87480 A7 1.84029 0.00076 -0.00522 0.01435 0.00778 1.84807 A8 1.98260 -0.00144 -0.00481 -0.03024 -0.03411 1.94849 A9 1.91017 0.00018 0.00623 0.00084 0.00590 1.91607 A10 1.91038 0.00074 -0.00002 0.01999 0.02092 1.93130 A11 1.85383 -0.00087 -0.00166 0.00575 0.00371 1.85754 A12 1.95844 0.00067 0.00503 -0.00674 -0.00133 1.95712 A13 1.86087 0.00074 -0.00619 0.01035 0.00311 1.86398 A14 1.92453 0.00024 0.00190 0.01371 0.01650 1.94102 A15 1.82765 -0.00045 0.00032 0.00439 0.00410 1.83175 A16 1.96166 -0.00083 -0.00758 -0.02262 -0.02930 1.93236 A17 1.92924 -0.00042 0.00695 -0.00407 0.00167 1.93090 A18 1.95295 0.00076 0.00475 0.00100 0.00629 1.95924 A19 1.90334 -0.00062 -0.00306 0.00085 -0.00559 1.89775 A20 1.93107 0.00094 0.01483 -0.00222 0.01405 1.94512 A21 1.90453 0.00050 -0.00891 0.01633 0.00787 1.91240 A22 1.96120 -0.00026 -0.00836 -0.00791 -0.01519 1.94601 A23 1.86388 0.00043 0.01193 0.00615 0.01902 1.88291 A24 1.89797 -0.00097 -0.00697 -0.01213 -0.01951 1.87847 A25 1.96008 0.00046 0.00089 -0.00363 -0.00277 1.95731 A26 1.91185 -0.00055 -0.00705 -0.00331 -0.01316 1.89868 A27 1.98889 -0.00019 0.01585 -0.01062 0.00929 1.99818 A28 1.93525 -0.00002 -0.00063 -0.00372 -0.00243 1.93283 A29 1.87309 -0.00030 -0.01520 0.00770 -0.00810 1.86499 A30 1.78737 0.00061 0.00652 0.01514 0.01887 1.80624 A31 1.87498 0.00124 0.01366 0.02130 0.03287 1.90786 A32 1.86787 0.00095 0.00550 0.01066 0.01686 1.88473 A33 1.99964 -0.00057 -0.00553 -0.00254 -0.00701 1.99263 A34 1.98262 -0.00122 -0.01801 -0.01801 -0.03543 1.94719 A35 1.79880 0.00015 0.01361 -0.00001 0.01195 1.81074 A36 1.94173 -0.00059 -0.00929 -0.01171 -0.02054 1.92119 A37 2.10322 -0.00104 -0.01855 0.00508 -0.01063 2.09259 A38 1.98192 0.00064 0.01189 0.00113 0.00687 1.98879 A39 2.19696 0.00042 0.00613 -0.00471 0.00424 2.20120 A40 1.98299 0.00053 0.01368 0.00269 0.01012 1.99311 A41 2.10088 -0.00091 -0.02012 0.00571 -0.01171 2.08917 A42 2.19759 0.00041 0.00559 -0.00585 0.00245 2.20004 A43 1.93291 0.00074 -0.01442 0.01939 0.00227 1.93519 A44 2.30808 0.00220 0.04396 -0.02751 0.01746 2.32554 A45 2.04064 -0.00294 -0.03021 0.01050 -0.01862 2.02202 A46 1.91165 0.00165 -0.00577 0.02142 0.01071 1.92235 A47 2.33382 0.00196 0.04223 -0.02945 0.01385 2.34767 A48 2.03695 -0.00358 -0.03679 0.01139 -0.02433 2.01262 A49 1.91200 -0.00247 0.03234 -0.03142 -0.00050 1.91150 D1 -1.28075 0.00088 0.00737 0.03493 0.04270 -1.23804 D2 2.91065 0.00029 0.01373 0.01803 0.03144 2.94209 D3 0.70677 0.00034 0.00570 0.04926 0.05378 0.76056 D4 0.79210 0.00093 0.00208 0.04697 0.04967 0.84177 D5 -1.29969 0.00033 0.00845 0.03008 0.03841 -1.26128 D6 2.77961 0.00039 0.00041 0.06130 0.06075 2.84037 D7 2.87560 -0.00041 -0.01063 0.02610 0.01683 2.89243 D8 0.78381 -0.00100 -0.00426 0.00920 0.00556 0.78937 D9 -1.42007 -0.00095 -0.01229 0.04043 0.02791 -1.39216 D10 0.37983 -0.00137 -0.03542 -0.06571 -0.10159 0.27824 D11 2.54544 -0.00150 -0.03808 -0.07660 -0.11525 2.43019 D12 -1.65018 -0.00181 -0.04301 -0.08262 -0.12567 -1.77585 D13 -1.66775 -0.00177 -0.04608 -0.07381 -0.11965 -1.78740 D14 0.49785 -0.00190 -0.04874 -0.08470 -0.13331 0.36454 D15 2.58542 -0.00221 -0.05367 -0.09072 -0.14373 2.44169 D16 2.53551 -0.00177 -0.03685 -0.07127 -0.10815 2.42736 D17 -1.58207 -0.00190 -0.03951 -0.08217 -0.12181 -1.70388 D18 0.50550 -0.00221 -0.04444 -0.08818 -0.13223 0.37327 D19 -1.30621 0.00105 0.02325 0.05806 0.08077 -1.22544 D20 0.85223 0.00094 0.01786 0.04831 0.06634 0.91858 D21 2.84241 0.00123 0.03068 0.05875 0.08668 2.92909 D22 0.83262 0.00019 0.01430 0.04149 0.05614 0.88876 D23 2.99106 0.00008 0.00891 0.03175 0.04171 3.03277 D24 -1.30195 0.00038 0.02173 0.04219 0.06205 -1.23990 D25 2.95057 0.00090 0.01933 0.04793 0.06872 3.01930 D26 -1.17417 0.00079 0.01394 0.03818 0.05429 -1.11988 D27 0.81601 0.00108 0.02677 0.04862 0.07463 0.89064 D28 -1.11186 0.00100 0.07784 0.00995 0.08850 -1.02335 D29 1.97037 0.00165 0.05131 0.05362 0.10597 2.07633 D30 0.86689 0.00151 0.07388 0.02992 0.10229 0.96918 D31 -2.33408 0.00216 0.04736 0.07359 0.11976 -2.21432 D32 2.95374 0.00225 0.07565 0.05413 0.12954 3.08328 D33 -0.24723 0.00289 0.04913 0.09781 0.14700 -0.10022 D34 0.83786 0.00029 0.02217 0.03435 0.05609 0.89395 D35 -1.30985 -0.00028 0.01106 0.04196 0.05239 -1.25746 D36 2.89367 0.00079 0.01666 0.05744 0.07300 2.96667 D37 2.97205 -0.00011 0.01010 0.02134 0.03198 3.00403 D38 0.82434 -0.00069 -0.00100 0.02895 0.02828 0.85263 D39 -1.25532 0.00038 0.00459 0.04444 0.04889 -1.20643 D40 -1.20747 0.00065 0.01689 0.03226 0.05084 -1.15663 D41 2.92800 0.00008 0.00579 0.03987 0.04714 2.97514 D42 0.84834 0.00114 0.01138 0.05535 0.06775 0.91609 D43 -1.24789 0.00058 0.01177 0.03276 0.04517 -1.20271 D44 0.88725 0.00036 0.00108 0.02933 0.03152 0.91878 D45 3.04858 -0.00008 -0.01051 0.02056 0.01296 3.06154 D46 2.92467 0.00029 0.01825 0.02247 0.04020 2.96488 D47 -1.22337 0.00007 0.00756 0.01903 0.02655 -1.19682 D48 0.93796 -0.00037 -0.00403 0.01027 0.00799 0.94595 D49 0.72890 0.00025 0.01226 0.04149 0.05248 0.78139 D50 2.86404 0.00002 0.00157 0.03805 0.03883 2.90287 D51 -1.25781 -0.00041 -0.01002 0.02928 0.02027 -1.23754 D52 -2.31038 0.00222 0.04601 0.06908 0.11412 -2.19626 D53 0.87846 0.00184 0.06614 0.03663 0.10212 0.98059 D54 1.97495 0.00179 0.04984 0.05658 0.10753 2.08249 D55 -1.11939 0.00141 0.06997 0.02413 0.09554 -1.02385 D56 -0.22571 0.00263 0.05095 0.08875 0.14001 -0.08570 D57 2.96314 0.00225 0.07108 0.05629 0.12801 3.09115 D58 0.34377 -0.00124 -0.03733 -0.06259 -0.10041 0.24336 D59 -1.71850 -0.00251 -0.04296 -0.07932 -0.12143 -1.83993 D60 2.46170 -0.00124 -0.03112 -0.05564 -0.08614 2.37557 D61 2.51674 -0.00105 -0.04169 -0.07213 -0.11470 2.40203 D62 0.45447 -0.00232 -0.04732 -0.08886 -0.13572 0.31875 D63 -1.64851 -0.00105 -0.03548 -0.06519 -0.10043 -1.74895 D64 -1.77298 -0.00109 -0.05600 -0.05700 -0.11523 -1.88821 D65 2.44794 -0.00236 -0.06164 -0.07373 -0.13625 2.31169 D66 0.34496 -0.00109 -0.04980 -0.05005 -0.10096 0.24400 D67 -2.43505 0.00185 0.06703 0.05152 0.12002 -2.31504 D68 0.66143 0.00262 0.05219 0.14977 0.20344 0.86487 D69 1.66647 0.00162 0.06620 0.05771 0.12339 1.78986 D70 -1.52023 0.00239 0.05136 0.15596 0.20681 -1.31342 D71 -0.37212 0.00148 0.06999 0.05180 0.12077 -0.25135 D72 2.72437 0.00226 0.05515 0.15005 0.20419 2.92856 D73 1.80161 0.00186 0.04791 0.05627 0.10179 1.90340 D74 -1.40319 0.00173 0.02773 0.10558 0.13112 -1.27207 D75 -0.22945 0.00056 0.02577 0.03191 0.05799 -0.17145 D76 2.84894 0.00042 0.00559 0.08121 0.08733 2.93626 D77 -2.36020 0.00223 0.04372 0.05943 0.10320 -2.25700 D78 0.71819 0.00210 0.02354 0.10874 0.13254 0.85072 D79 0.24080 -0.00240 -0.09134 -0.05221 -0.14442 0.09638 D80 -2.83755 -0.00304 -0.06297 -0.09922 -0.16264 -3.00019 D81 -2.85055 -0.00276 -0.06982 -0.08704 -0.15682 -3.00737 D82 0.35429 -0.00340 -0.04145 -0.13406 -0.17504 0.17925 D83 -0.00130 0.00085 0.01403 0.00493 0.01866 0.01736 D84 -3.09042 0.00078 0.02970 -0.03439 -0.00639 -3.09681 D85 0.24385 -0.00145 -0.05079 -0.03916 -0.09034 0.15351 D86 -2.86125 -0.00220 -0.03955 -0.11739 -0.15705 -3.01830 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.657290 0.001800 NO RMS Displacement 0.100610 0.001200 NO Predicted change in Energy=-9.914364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242496 -0.098868 -0.302136 2 6 0 1.758501 -0.268002 -0.083487 3 6 0 1.104334 2.224965 0.052680 4 6 0 -0.167851 1.342131 0.015587 5 1 0 0.019612 -0.320397 -1.379927 6 1 0 -0.333375 -0.829567 0.315298 7 1 0 -0.911333 1.726901 -0.722531 8 1 0 -0.645158 1.382129 1.031537 9 6 0 2.439318 0.511221 -1.226564 10 1 0 2.300787 0.011147 -2.219731 11 6 0 1.872058 1.954329 -1.254349 12 1 0 1.163274 2.101543 -2.108474 13 1 0 0.842459 3.308512 0.140485 14 1 0 2.060579 -1.343907 -0.105182 15 6 0 1.887997 1.728468 1.241925 16 1 0 2.202278 2.430537 2.019234 17 6 0 2.168682 0.412314 1.200640 18 1 0 2.613020 -0.176720 2.007990 19 6 0 3.093571 2.815578 -1.441756 20 6 0 3.927918 0.720276 -1.044054 21 8 0 4.262864 2.060613 -1.297940 22 8 0 4.865669 -0.007979 -0.767501 23 8 0 3.251482 3.994321 -1.715150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541002 0.000000 3 C 2.503769 2.580961 0.000000 4 C 1.531604 2.512604 1.548944 0.000000 5 H 1.122670 2.169618 3.115743 2.178669 0.000000 6 H 1.116590 2.202347 3.386169 2.198521 1.804894 7 H 2.200337 3.393528 2.216288 1.116078 2.343129 8 H 2.181735 3.121505 2.174686 1.123199 3.025834 9 C 2.460245 1.541858 2.521025 3.005109 2.563218 10 H 2.815287 2.221607 3.390626 3.586411 2.453355 11 C 2.788871 2.514472 1.539795 2.479668 2.936274 12 H 2.992073 3.173265 2.165478 2.619205 2.775705 13 H 3.487995 3.698750 1.118196 2.214268 4.019665 14 H 2.212316 1.117718 3.698131 3.492175 2.614976 15 C 2.903611 2.399871 1.508291 2.424804 3.816127 16 H 3.953151 3.449709 2.261654 3.288882 4.887328 17 C 2.495964 1.509987 2.395068 2.779981 3.437251 18 H 3.310910 2.261152 3.444917 3.742969 4.269004 19 C 4.233363 3.624331 2.557191 3.864165 4.391741 20 C 3.847568 2.570166 3.382239 4.276081 4.058407 21 O 4.671011 3.628936 3.439112 4.676837 4.866325 22 O 4.647425 3.192175 4.450436 5.269948 4.894583 23 O 5.273026 4.801949 3.296375 4.660623 5.401310 6 7 8 9 10 6 H 0.000000 7 H 2.818981 0.000000 8 H 2.345593 1.807338 0.000000 9 C 3.444253 3.599831 3.920650 0.000000 10 H 3.751264 3.937402 4.596622 1.120556 0.000000 11 C 3.883015 2.842854 3.448052 1.550844 2.211725 12 H 4.087302 2.522933 3.694273 2.221526 2.382451 13 H 4.305444 2.514373 2.591897 3.499088 4.309287 14 H 2.484425 4.317782 4.005549 2.200555 2.522933 15 C 3.512361 3.419845 2.565364 2.806971 3.886214 16 H 4.467798 4.207963 3.191019 3.778250 4.881801 17 C 2.930254 3.861763 2.981079 2.444247 3.446350 18 H 3.460153 4.847739 3.741550 3.311461 4.243396 19 C 5.302667 4.212097 4.706384 2.405081 3.016386 20 C 4.733759 4.953284 5.065487 1.514247 2.128999 21 O 5.664017 5.216778 5.474987 2.393957 2.983246 22 O 5.373781 6.032046 5.961389 2.523389 2.947534 23 O 6.343801 4.843090 5.436142 3.609752 4.126027 11 12 13 14 15 11 C 0.000000 12 H 1.119632 0.000000 13 H 2.199874 2.572452 0.000000 14 H 3.497783 4.085274 4.815514 0.000000 15 C 2.506522 3.448128 2.191543 3.359163 0.000000 16 H 3.324480 4.269162 2.479849 4.333550 1.093564 17 C 2.914235 3.848970 3.357195 2.191157 1.346384 18 H 3.966516 4.923161 4.332355 2.476492 2.177672 19 C 1.506309 2.163424 2.795349 4.489412 3.136457 20 C 2.407005 3.268661 4.197875 2.937565 3.225435 21 O 2.393564 3.204075 3.914778 4.226522 3.493025 22 O 3.612393 4.467217 5.292426 3.176775 3.989934 23 O 2.505338 2.845685 3.117228 5.701485 3.967048 16 17 18 19 20 16 H 0.000000 17 C 2.178176 0.000000 18 H 2.639436 1.093715 0.000000 19 C 3.594595 3.689628 4.591897 0.000000 20 C 3.909804 2.868520 3.442170 2.290108 0.000000 21 O 3.922563 3.653134 4.319353 1.399250 1.404688 22 O 4.561349 3.365110 3.578582 3.401092 1.219104 23 O 4.182329 4.743950 5.627342 1.220293 3.409883 21 22 23 21 O 0.000000 22 O 2.218966 0.000000 23 O 2.221752 4.418376 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 2.357855 0.334367 -0.855894 2 6 0 1.232713 1.206794 -0.266307 3 6 0 0.917961 -1.257615 0.432965 4 6 0 2.297910 -1.068743 -0.244749 5 1 0 2.198878 0.264434 -1.965048 6 1 0 3.356342 0.805980 -0.690431 7 1 0 2.487972 -1.856557 -1.012118 8 1 0 3.087778 -1.168092 0.547600 9 6 0 -0.080585 0.661131 -0.861979 10 1 0 -0.174217 0.886754 -1.955585 11 6 0 -0.146604 -0.867498 -0.608897 12 1 0 0.055771 -1.448625 -1.544264 13 1 0 0.773649 -2.314195 0.769380 14 1 0 1.366667 2.284974 -0.528754 15 6 0 0.914426 -0.285402 1.586104 16 1 0 0.700181 -0.640667 2.597919 17 6 0 1.147118 0.990809 1.225700 18 1 0 1.311266 1.831880 1.905307 19 6 0 -1.565148 -1.094414 -0.155898 20 6 0 -1.336408 1.183876 -0.196703 21 8 0 -2.212687 0.122544 0.084116 22 8 0 -1.746461 2.291888 0.103931 23 8 0 -2.240817 -2.097646 0.005697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3100745 0.8759989 0.6600229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9685305683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998363 -0.043233 -0.001701 -0.037400 Ang= -6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154282693749 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002907521 0.004863905 -0.001374230 2 6 0.002035257 0.004142767 0.000466972 3 6 -0.003687194 -0.002618991 0.001522410 4 6 0.005983750 -0.002337482 0.002527338 5 1 -0.000980800 -0.000881747 0.001126387 6 1 0.001354102 0.001036988 0.001877642 7 1 0.002058095 -0.000024377 -0.001455452 8 1 -0.000475078 0.000446686 -0.002117174 9 6 0.000274566 -0.000335415 0.003396030 10 1 -0.002900240 -0.002369982 0.001418086 11 6 -0.003909748 -0.001769737 0.004048564 12 1 0.001019125 0.000411516 -0.002104691 13 1 0.000548485 -0.000692682 -0.000518384 14 1 -0.000568582 0.000620796 0.000081655 15 6 0.003874327 -0.001221878 -0.007094111 16 1 -0.003425486 -0.000780968 0.001514665 17 6 -0.007878928 -0.000327115 -0.002228776 18 1 0.003213367 0.000691154 -0.001798638 19 6 0.003371127 0.000415685 0.001412434 20 6 0.000522433 0.003315574 -0.002395829 21 8 -0.001945786 -0.001116914 0.001698375 22 8 -0.001111414 -0.000739267 -0.001148327 23 8 -0.000278898 -0.000728517 0.001145055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007878928 RMS 0.002475276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006539206 RMS 0.001341370 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= -9.41D-03 DEPred=-9.91D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.45D-01 DXNew= 1.4270D+00 2.8337D+00 Trust test= 9.49D-01 RLast= 9.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00444 0.00577 0.00699 0.00718 Eigenvalues --- 0.00899 0.01178 0.01877 0.02139 0.02920 Eigenvalues --- 0.03153 0.03689 0.04345 0.04500 0.04656 Eigenvalues --- 0.04897 0.04924 0.05056 0.05156 0.05525 Eigenvalues --- 0.05782 0.06480 0.07240 0.07582 0.07886 Eigenvalues --- 0.08036 0.08458 0.08704 0.09385 0.10619 Eigenvalues --- 0.12207 0.15782 0.15987 0.16322 0.18513 Eigenvalues --- 0.20753 0.22165 0.23907 0.24991 0.25135 Eigenvalues --- 0.25549 0.26246 0.27315 0.28105 0.28616 Eigenvalues --- 0.29533 0.30537 0.34713 0.36736 0.37024 Eigenvalues --- 0.37173 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38193 0.38916 Eigenvalues --- 0.48177 0.80230 0.92131 RFO step: Lambda=-5.28878169D-03 EMin= 3.94672074D-03 Quartic linear search produced a step of 0.58795. Iteration 1 RMS(Cart)= 0.09941936 RMS(Int)= 0.00469033 Iteration 2 RMS(Cart)= 0.00598343 RMS(Int)= 0.00159724 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00159720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91207 -0.00452 0.00900 -0.02435 -0.01465 2.89742 R2 2.89431 -0.00464 0.00780 -0.02664 -0.01702 2.87729 R3 2.12154 -0.00071 0.00412 -0.00491 -0.00079 2.12075 R4 2.11005 -0.00034 0.00290 -0.00300 -0.00010 2.10995 R5 2.91369 -0.00550 0.01003 -0.02868 -0.01917 2.89452 R6 2.11218 -0.00075 0.00357 -0.00481 -0.00124 2.11094 R7 2.85346 -0.00574 0.00767 -0.03202 -0.02462 2.82884 R8 2.92708 -0.00654 0.00992 -0.03633 -0.02584 2.90124 R9 2.90979 -0.00447 0.00716 -0.02156 -0.01469 2.89510 R10 2.11308 -0.00084 0.00329 -0.00506 -0.00178 2.11131 R11 2.85026 -0.00474 0.00450 -0.02464 -0.02041 2.82985 R12 2.10908 -0.00042 0.00231 -0.00312 -0.00081 2.10828 R13 2.12254 -0.00170 0.00360 -0.00852 -0.00492 2.11762 R14 2.11754 0.00016 0.00377 -0.00148 0.00229 2.11983 R15 2.93067 -0.00166 -0.00354 -0.00083 -0.00880 2.92186 R16 2.86151 -0.00122 -0.01305 -0.00145 -0.01609 2.84542 R17 2.11580 0.00101 0.00320 0.00196 0.00517 2.12096 R18 2.84651 0.00131 -0.01120 0.01081 -0.00039 2.84612 R19 2.06654 -0.00041 0.00206 -0.00264 -0.00059 2.06595 R20 2.54430 -0.00286 -0.00385 -0.00784 -0.01233 2.53197 R21 2.06682 -0.00039 0.00239 -0.00269 -0.00031 2.06651 R22 2.64420 -0.00144 0.00750 -0.00801 0.00262 2.64682 R23 2.30602 -0.00100 -0.00122 -0.00114 -0.00235 2.30367 R24 2.65448 -0.00213 0.00371 -0.00947 -0.00357 2.65090 R25 2.30377 -0.00067 0.00055 -0.00104 -0.00049 2.30328 A1 1.91495 0.00037 0.01187 0.00397 0.01240 1.92736 A2 1.88585 0.00004 0.00526 0.00407 0.01000 1.89585 A3 1.93595 -0.00042 -0.01710 -0.00740 -0.02347 1.91248 A4 1.90881 0.00015 -0.00464 0.00745 0.00324 1.91205 A5 1.94207 -0.00042 0.01450 -0.01580 0.00018 1.94225 A6 1.87480 0.00029 -0.01035 0.00859 -0.00228 1.87252 A7 1.84807 -0.00042 0.00457 -0.00465 -0.00268 1.84539 A8 1.94849 0.00042 -0.02005 0.00210 -0.01659 1.93190 A9 1.91607 -0.00068 0.00347 -0.01482 -0.01149 1.90458 A10 1.93130 0.00012 0.01230 0.00113 0.01496 1.94626 A11 1.85754 0.00041 0.00218 0.01631 0.01838 1.87592 A12 1.95712 0.00012 -0.00078 0.00022 -0.00157 1.95555 A13 1.86398 -0.00037 0.00183 0.00011 -0.00018 1.86380 A14 1.94102 0.00057 0.00970 0.00438 0.01539 1.95642 A15 1.83175 -0.00022 0.00241 0.01252 0.01479 1.84654 A16 1.93236 -0.00005 -0.01723 0.00056 -0.01539 1.91697 A17 1.93090 -0.00042 0.00098 -0.01836 -0.01774 1.91316 A18 1.95924 0.00044 0.00370 0.00115 0.00395 1.96319 A19 1.89775 0.00080 -0.00329 0.01409 0.00705 1.90480 A20 1.94512 -0.00024 0.00826 -0.01489 -0.00570 1.93941 A21 1.91240 -0.00007 0.00463 0.00649 0.01207 1.92446 A22 1.94601 -0.00062 -0.00893 -0.01257 -0.02019 1.92582 A23 1.88291 -0.00025 0.01118 -0.00149 0.01045 1.89336 A24 1.87847 0.00038 -0.01147 0.00887 -0.00308 1.87539 A25 1.95731 -0.00074 -0.00163 -0.02639 -0.02807 1.92924 A26 1.89868 -0.00010 -0.00774 0.00832 -0.00203 1.89666 A27 1.99818 0.00006 0.00546 -0.00344 0.00658 2.00476 A28 1.93283 0.00048 -0.00143 0.00690 0.00653 1.93935 A29 1.86499 0.00058 -0.00476 0.01033 0.00545 1.87044 A30 1.80624 -0.00021 0.01109 0.00736 0.01491 1.82115 A31 1.90786 0.00007 0.01933 -0.00054 0.01627 1.92413 A32 1.88473 0.00021 0.00991 0.00389 0.01391 1.89863 A33 1.99263 -0.00057 -0.00412 -0.02039 -0.02069 1.97194 A34 1.94719 -0.00011 -0.02083 0.00546 -0.01454 1.93265 A35 1.81074 -0.00012 0.00702 0.00104 0.00528 1.81602 A36 1.92119 0.00050 -0.01207 0.01054 -0.00135 1.91985 A37 2.09259 -0.00035 -0.00625 -0.00091 -0.00679 2.08580 A38 1.98879 0.00029 0.00404 0.00354 0.00476 1.99355 A39 2.20120 0.00010 0.00249 -0.00063 0.00223 2.20343 A40 1.99311 0.00039 0.00595 0.00086 0.00396 1.99708 A41 2.08917 -0.00043 -0.00688 0.00004 -0.00636 2.08281 A42 2.20004 0.00009 0.00144 0.00119 0.00307 2.20311 A43 1.93519 -0.00030 0.00134 0.00421 0.00178 1.93697 A44 2.32554 -0.00001 0.01027 -0.00836 0.00363 2.32917 A45 2.02202 0.00031 -0.01095 0.00413 -0.00508 2.01694 A46 1.92235 0.00113 0.00629 0.01016 0.00988 1.93223 A47 2.34767 -0.00194 0.00815 -0.01717 -0.00684 2.34083 A48 2.01262 0.00084 -0.01430 0.00963 -0.00251 2.01011 A49 1.91150 -0.00011 -0.00030 0.00280 0.00028 1.91178 D1 -1.23804 0.00012 0.02511 0.02491 0.05113 -1.18692 D2 2.94209 0.00000 0.01848 0.02528 0.04397 2.98606 D3 0.76056 0.00005 0.03162 0.03441 0.06563 0.82619 D4 0.84177 0.00053 0.02921 0.03859 0.06847 0.91024 D5 -1.26128 0.00042 0.02258 0.03896 0.06132 -1.19997 D6 2.84037 0.00047 0.03572 0.04808 0.08297 2.92334 D7 2.89243 0.00067 0.00989 0.04725 0.05838 2.95080 D8 0.78937 0.00055 0.00327 0.04762 0.05122 0.84060 D9 -1.39216 0.00061 0.01641 0.05674 0.07288 -1.31928 D10 0.27824 -0.00029 -0.05973 -0.04190 -0.10196 0.17628 D11 2.43019 -0.00068 -0.06776 -0.05789 -0.12630 2.30389 D12 -1.77585 -0.00040 -0.07389 -0.05197 -0.12593 -1.90177 D13 -1.78740 -0.00064 -0.07035 -0.05365 -0.12372 -1.91112 D14 0.36454 -0.00104 -0.07838 -0.06964 -0.14806 0.21649 D15 2.44169 -0.00076 -0.08450 -0.06372 -0.14769 2.29401 D16 2.42736 -0.00084 -0.06359 -0.05932 -0.12307 2.30429 D17 -1.70388 -0.00124 -0.07162 -0.07531 -0.14740 -1.85128 D18 0.37327 -0.00096 -0.07774 -0.06939 -0.14703 0.22624 D19 -1.22544 -0.00008 0.04749 0.03405 0.08102 -1.14442 D20 0.91858 -0.00003 0.03901 0.03104 0.06956 0.98814 D21 2.92909 -0.00032 0.05097 0.04371 0.09081 3.01990 D22 0.88876 0.00024 0.03301 0.03436 0.06767 0.95643 D23 3.03277 0.00029 0.02452 0.03136 0.05622 3.08899 D24 -1.23990 0.00000 0.03648 0.04402 0.07747 -1.16243 D25 3.01930 0.00071 0.04041 0.04555 0.08685 3.10615 D26 -1.11988 0.00076 0.03192 0.04255 0.07540 -1.04448 D27 0.89064 0.00047 0.04388 0.05522 0.09665 0.98729 D28 -1.02335 0.00051 0.05204 -0.02143 0.03136 -0.99199 D29 2.07633 0.00147 0.06230 0.02950 0.09292 2.16925 D30 0.96918 -0.00010 0.06014 -0.02546 0.03220 1.00138 D31 -2.21432 0.00086 0.07041 0.02548 0.09376 -2.12056 D32 3.08328 0.00039 0.07616 -0.01329 0.06210 -3.13781 D33 -0.10022 0.00135 0.08643 0.03765 0.12366 0.02344 D34 0.89395 0.00013 0.03298 0.02674 0.05870 0.95265 D35 -1.25746 0.00029 0.03080 0.04412 0.07431 -1.18315 D36 2.96667 0.00034 0.04292 0.04145 0.08328 3.04995 D37 3.00403 0.00017 0.01880 0.03005 0.04875 3.05279 D38 0.85263 0.00034 0.01663 0.04743 0.06436 0.91699 D39 -1.20643 0.00038 0.02874 0.04476 0.07333 -1.13310 D40 -1.15663 0.00088 0.02989 0.04162 0.07195 -1.08468 D41 2.97514 0.00105 0.02772 0.05901 0.08757 3.06271 D42 0.91609 0.00109 0.03983 0.05633 0.09653 1.01262 D43 -1.20271 0.00070 0.02656 0.03588 0.06325 -1.13946 D44 0.91878 0.00073 0.01853 0.04456 0.06408 0.98285 D45 3.06154 0.00115 0.00762 0.04726 0.05857 3.12011 D46 2.96488 0.00026 0.02364 0.03015 0.05361 3.01848 D47 -1.19682 0.00030 0.01561 0.03884 0.05443 -1.14239 D48 0.94595 0.00071 0.00470 0.04153 0.04892 0.99487 D49 0.78139 0.00003 0.03086 0.04160 0.07178 0.85316 D50 2.90287 0.00007 0.02283 0.05029 0.07260 2.97547 D51 -1.23754 0.00049 0.01192 0.05299 0.06709 -1.17045 D52 -2.19626 0.00064 0.06710 0.02697 0.09256 -2.10371 D53 0.98059 -0.00059 0.06004 -0.03091 0.02853 1.00912 D54 2.08249 0.00139 0.06323 0.02870 0.09329 2.17578 D55 -1.02385 0.00015 0.05617 -0.02918 0.02926 -0.99458 D56 -0.08570 0.00144 0.08232 0.04091 0.12341 0.03771 D57 3.09115 0.00021 0.07527 -0.01697 0.05938 -3.13265 D58 0.24336 -0.00067 -0.05904 -0.05237 -0.11173 0.13163 D59 -1.83993 -0.00091 -0.07140 -0.06027 -0.13043 -1.97036 D60 2.37557 -0.00137 -0.05065 -0.07603 -0.12474 2.25082 D61 2.40203 -0.00135 -0.06744 -0.07531 -0.14399 2.25804 D62 0.31875 -0.00159 -0.07980 -0.08321 -0.16270 0.15605 D63 -1.74895 -0.00205 -0.05905 -0.09897 -0.15701 -1.90596 D64 -1.88821 -0.00058 -0.06775 -0.05655 -0.12676 -2.01498 D65 2.31169 -0.00082 -0.08011 -0.06445 -0.14547 2.16622 D66 0.24400 -0.00128 -0.05936 -0.08021 -0.13978 0.10421 D67 -2.31504 0.00134 0.07056 0.06935 0.14282 -2.17221 D68 0.86487 0.00048 0.11961 -0.02360 0.09843 0.96330 D69 1.78986 0.00181 0.07255 0.09798 0.17050 1.96036 D70 -1.31342 0.00095 0.12159 0.00502 0.12611 -1.18731 D71 -0.25135 0.00112 0.07101 0.08243 0.15365 -0.09770 D72 2.92856 0.00026 0.12005 -0.01053 0.10926 3.03782 D73 1.90340 0.00049 0.05984 0.04385 0.10087 2.00427 D74 -1.27207 0.00037 0.07709 0.04340 0.11821 -1.15386 D75 -0.17145 0.00079 0.03410 0.05458 0.08870 -0.08275 D76 2.93626 0.00067 0.05134 0.05413 0.10604 3.04230 D77 -2.25700 0.00074 0.06068 0.04246 0.10345 -2.15355 D78 0.85072 0.00062 0.07792 0.04201 0.12078 0.97150 D79 0.09638 0.00026 -0.08491 0.02474 -0.06025 0.03613 D80 -3.00019 -0.00075 -0.09562 -0.02995 -0.12651 -3.12670 D81 -3.00737 -0.00105 -0.09220 -0.03738 -0.12914 -3.13651 D82 0.17925 -0.00206 -0.10292 -0.09207 -0.19540 -0.01615 D83 0.01736 -0.00003 0.01097 -0.00326 0.00667 0.02404 D84 -3.09681 0.00007 -0.00376 -0.00263 -0.00743 -3.10425 D85 0.15351 -0.00075 -0.05312 -0.05197 -0.10460 0.04891 D86 -3.01830 -0.00014 -0.09234 0.02069 -0.06956 -3.08787 Item Value Threshold Converged? Maximum Force 0.006539 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.552443 0.001800 NO RMS Displacement 0.099118 0.001200 NO Predicted change in Energy=-4.450689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270045 -0.112842 -0.247818 2 6 0 1.786845 -0.240098 -0.063502 3 6 0 1.069689 2.229580 0.037885 4 6 0 -0.171530 1.329315 -0.039276 5 1 0 0.006843 -0.439437 -1.288737 6 1 0 -0.251802 -0.802602 0.458271 7 1 0 -0.844721 1.666652 -0.862498 8 1 0 -0.740678 1.425913 0.921179 9 6 0 2.412984 0.514977 -1.239920 10 1 0 2.172912 0.002961 -2.208717 11 6 0 1.885441 1.968361 -1.232314 12 1 0 1.233774 2.159197 -2.125967 13 1 0 0.800449 3.312154 0.099568 14 1 0 2.094727 -1.313864 -0.055477 15 6 0 1.838933 1.761726 1.234488 16 1 0 2.038972 2.459022 2.052392 17 6 0 2.189581 0.469270 1.191681 18 1 0 2.740454 -0.076812 1.962516 19 6 0 3.131649 2.810129 -1.314392 20 6 0 3.910130 0.661205 -1.173553 21 8 0 4.280893 2.011469 -1.258191 22 8 0 4.835186 -0.124241 -1.059841 23 8 0 3.328407 4.007510 -1.431185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533247 0.000000 3 C 2.491585 2.573693 0.000000 4 C 1.522595 2.509756 1.535270 0.000000 5 H 1.122253 2.170102 3.164367 2.172890 0.000000 6 H 1.116537 2.178242 3.334244 2.190677 1.803004 7 H 2.187952 3.346525 2.189188 1.115652 2.311374 8 H 2.180798 3.183325 2.168760 1.120595 2.986979 9 C 2.443483 1.531713 2.525290 2.963849 2.588977 10 H 2.734856 2.193188 3.349948 3.458626 2.394563 11 C 2.812497 2.500626 1.532022 2.462285 3.054472 12 H 3.101351 3.211894 2.171206 2.649125 2.993194 13 H 3.483189 3.690266 1.117257 2.212616 4.078190 14 H 2.192923 1.117063 3.689906 3.481749 2.577754 15 C 2.858784 2.386376 1.497492 2.418970 3.816849 16 H 3.877441 3.438869 2.247307 3.246171 4.867623 17 C 2.468933 1.496958 2.384133 2.798174 3.426743 18 H 3.315086 2.245169 3.437311 3.803159 4.263189 19 C 4.227306 3.560492 2.533253 3.837932 4.508298 20 C 3.834886 2.559863 3.463449 4.288694 4.057133 21 O 4.649779 3.566105 3.469757 4.666385 4.927004 22 O 4.636811 3.209127 4.574324 5.312398 4.844031 23 O 5.266045 4.721137 3.228158 4.621655 5.552334 6 7 8 9 10 6 H 0.000000 7 H 2.862377 0.000000 8 H 2.327995 1.802854 0.000000 9 C 3.423587 3.475838 3.930106 0.000000 10 H 3.693372 3.699498 4.506667 1.121768 0.000000 11 C 3.886401 2.771566 3.439227 1.546184 2.213323 12 H 4.202080 2.481753 3.704223 2.208863 2.353333 13 H 4.262290 2.517902 2.570608 3.495525 4.261759 14 H 2.455916 4.263228 4.061989 2.202010 2.525190 15 C 3.398450 3.407109 2.620177 2.829596 3.880781 16 H 4.292675 4.176137 3.173865 3.841681 4.920084 17 C 2.848841 3.854915 3.094310 2.442270 3.432263 18 H 3.426824 4.886088 3.932029 3.273079 4.210423 19 C 5.257556 4.162123 4.680678 2.406190 3.098255 20 C 4.703961 4.869937 5.157780 1.505733 2.126682 21 O 5.604512 5.152416 5.505334 2.393513 3.062872 22 O 5.351848 5.958824 6.116999 2.511591 2.902378 23 O 6.286900 4.818508 5.362435 3.615573 4.239827 11 12 13 14 15 11 C 0.000000 12 H 1.122366 0.000000 13 H 2.181030 2.543636 0.000000 14 H 3.493100 4.134044 4.806166 0.000000 15 C 2.475878 3.437566 2.184106 3.344950 0.000000 16 H 3.324697 4.265786 2.464812 4.322139 1.093253 17 C 2.866274 3.843984 3.347296 2.178065 1.339862 18 H 3.888537 4.897502 4.326580 2.453478 2.173244 19 C 1.506103 2.164324 2.772328 4.434793 3.044184 20 C 2.410700 3.211534 4.280009 2.906317 3.361497 21 O 2.395980 3.171717 3.955853 4.157364 3.498426 22 O 3.620735 4.395552 5.425139 3.151835 4.218809 23 O 2.505959 2.878623 3.035999 5.633077 3.790500 16 17 18 19 20 16 H 0.000000 17 C 2.173158 0.000000 18 H 2.632605 1.093551 0.000000 19 C 3.557029 3.556334 4.384700 0.000000 20 C 4.140059 2.931119 3.427498 2.289921 0.000000 21 O 4.023241 3.571251 4.136040 1.400634 1.402797 22 O 4.917118 3.524320 3.677607 3.402551 1.218845 23 O 4.024396 4.549230 5.342713 1.219047 3.406249 21 22 23 21 O 0.000000 22 O 2.215364 0.000000 23 O 2.218408 4.413575 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 2.337456 0.591761 -0.731447 2 6 0 1.135583 1.275403 -0.068890 3 6 0 1.012251 -1.275310 0.251342 4 6 0 2.342906 -0.897526 -0.414757 5 1 0 2.266609 0.739392 -1.841689 6 1 0 3.281155 1.081918 -0.391104 7 1 0 2.500605 -1.504191 -1.337670 8 1 0 3.176409 -1.140609 0.293704 9 6 0 -0.100968 0.735861 -0.794135 10 1 0 -0.105136 1.068316 -1.865499 11 6 0 -0.102311 -0.806783 -0.689575 12 1 0 0.056002 -1.273508 -1.697945 13 1 0 0.925778 -2.375914 0.422970 14 1 0 1.212745 2.385943 -0.161495 15 6 0 0.957122 -0.490937 1.525784 16 1 0 0.878841 -1.018768 2.479969 17 6 0 1.046984 0.835491 1.359225 18 1 0 1.041187 1.588324 2.152361 19 6 0 -1.480286 -1.137499 -0.179518 20 6 0 -1.418186 1.151530 -0.194645 21 8 0 -2.200375 0.028042 0.111619 22 8 0 -1.926097 2.226066 0.075510 23 8 0 -2.075716 -2.184465 0.008633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114799 0.8836481 0.6616206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7018544425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998728 -0.042212 0.001258 -0.027550 Ang= -5.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158277196022 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003584429 -0.002569410 -0.002429491 2 6 0.001626546 -0.003958044 -0.001532511 3 6 -0.002866878 0.003020499 -0.000766983 4 6 -0.002292530 0.000787660 0.001800375 5 1 -0.000571917 -0.000835738 0.000669286 6 1 -0.000634017 0.000519322 0.001869308 7 1 -0.000366315 0.000049963 -0.001955678 8 1 -0.000553764 -0.000073531 -0.000297062 9 6 -0.000605382 -0.002502663 -0.005186665 10 1 -0.002063590 -0.000975096 0.000094283 11 6 -0.001185648 0.001226328 -0.004385350 12 1 0.001304605 0.001183278 -0.000441652 13 1 -0.001138512 0.000545642 0.000527650 14 1 0.001406845 -0.000611906 -0.001002041 15 6 0.001379112 0.005293137 0.004701390 16 1 0.000599373 0.000158219 0.000530474 17 6 0.002835974 -0.004451300 0.004455386 18 1 0.000000415 0.000074371 0.000864029 19 6 0.005376801 -0.001486507 0.000708675 20 6 0.003997959 0.005896466 0.004878653 21 8 -0.002718283 -0.000876379 -0.001586278 22 8 0.000492898 -0.002375964 -0.001651294 23 8 -0.000439263 0.001961652 0.000135494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896466 RMS 0.002356458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892233 RMS 0.001353764 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= -3.99D-03 DEPred=-4.45D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-01 DXNew= 2.4000D+00 2.7900D+00 Trust test= 8.98D-01 RLast= 9.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00407 0.00537 0.00688 0.00768 Eigenvalues --- 0.00902 0.01267 0.01868 0.02136 0.02920 Eigenvalues --- 0.03164 0.03726 0.04397 0.04487 0.04746 Eigenvalues --- 0.04830 0.04942 0.04990 0.05115 0.05556 Eigenvalues --- 0.05699 0.06375 0.07399 0.07676 0.08022 Eigenvalues --- 0.08113 0.08342 0.08731 0.09397 0.10596 Eigenvalues --- 0.12256 0.15732 0.15995 0.16366 0.18598 Eigenvalues --- 0.20763 0.22263 0.24093 0.24991 0.25239 Eigenvalues --- 0.25555 0.26275 0.27223 0.28190 0.29261 Eigenvalues --- 0.29958 0.30568 0.35238 0.36764 0.37119 Eigenvalues --- 0.37189 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.38610 0.42632 Eigenvalues --- 0.52302 0.80231 0.92142 RFO step: Lambda=-2.41085493D-03 EMin= 3.28622171D-03 Quartic linear search produced a step of 0.13068. Iteration 1 RMS(Cart)= 0.05608389 RMS(Int)= 0.00185655 Iteration 2 RMS(Cart)= 0.00213042 RMS(Int)= 0.00049146 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00049145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 0.00542 -0.00192 0.00798 0.00619 2.90361 R2 2.87729 0.00356 -0.00222 0.00594 0.00403 2.88132 R3 2.12075 -0.00024 -0.00010 -0.00422 -0.00432 2.11643 R4 2.10995 0.00116 -0.00001 0.00027 0.00026 2.11021 R5 2.89452 0.00377 -0.00251 0.00943 0.00685 2.90137 R6 2.11094 0.00097 -0.00016 -0.00061 -0.00078 2.11017 R7 2.82884 0.00572 -0.00322 0.01480 0.01160 2.84045 R8 2.90124 0.00376 -0.00338 0.00701 0.00372 2.90496 R9 2.89510 0.00562 -0.00192 0.00784 0.00573 2.90083 R10 2.11131 0.00083 -0.00023 -0.00104 -0.00127 2.11004 R11 2.82985 0.00576 -0.00267 0.01776 0.01515 2.84500 R12 2.10828 0.00168 -0.00011 0.00176 0.00165 2.10993 R13 2.11762 0.00002 -0.00064 -0.00407 -0.00471 2.11291 R14 2.11983 0.00081 0.00030 -0.00047 -0.00017 2.11966 R15 2.92186 0.00313 -0.00115 0.00911 0.00674 2.92861 R16 2.84542 0.00365 -0.00210 0.01347 0.01157 2.85699 R17 2.12096 -0.00020 0.00068 -0.00255 -0.00187 2.11909 R18 2.84612 0.00307 -0.00005 0.01550 0.01485 2.86098 R19 2.06595 0.00061 -0.00008 0.00017 0.00009 2.06604 R20 2.53197 0.00589 -0.00161 0.01104 0.00952 2.54149 R21 2.06651 0.00057 -0.00004 0.00006 0.00002 2.06653 R22 2.64682 -0.00132 0.00034 -0.00311 -0.00234 2.64448 R23 2.30367 0.00184 -0.00031 0.00543 0.00512 2.30879 R24 2.65090 -0.00113 -0.00047 -0.00312 -0.00268 2.64822 R25 2.30328 0.00175 -0.00006 0.00511 0.00505 2.30833 A1 1.92736 -0.00010 0.00162 -0.00150 -0.00124 1.92611 A2 1.89585 0.00001 0.00131 0.00366 0.00526 1.90111 A3 1.91248 0.00048 -0.00307 0.00194 -0.00068 1.91179 A4 1.91205 -0.00006 0.00042 0.00476 0.00552 1.91757 A5 1.94225 -0.00038 0.00002 -0.01157 -0.01114 1.93110 A6 1.87252 0.00006 -0.00030 0.00320 0.00271 1.87523 A7 1.84539 -0.00053 -0.00035 0.00456 0.00362 1.84901 A8 1.93190 0.00070 -0.00217 0.00637 0.00459 1.93649 A9 1.90458 -0.00012 -0.00150 -0.00910 -0.01071 1.89387 A10 1.94626 -0.00013 0.00195 -0.00827 -0.00601 1.94024 A11 1.87592 0.00045 0.00240 0.00807 0.01049 1.88641 A12 1.95555 -0.00038 -0.00020 -0.00141 -0.00171 1.95384 A13 1.86380 -0.00035 -0.00002 0.00078 0.00023 1.86404 A14 1.95642 0.00002 0.00201 -0.00551 -0.00311 1.95330 A15 1.84654 0.00026 0.00193 0.01061 0.01242 1.85896 A16 1.91697 0.00035 -0.00201 0.00335 0.00165 1.91862 A17 1.91316 0.00018 -0.00232 -0.00621 -0.00860 1.90456 A18 1.96319 -0.00046 0.00052 -0.00284 -0.00244 1.96075 A19 1.90480 0.00064 0.00092 0.00974 0.00926 1.91406 A20 1.93941 -0.00060 -0.00075 -0.00952 -0.00989 1.92952 A21 1.92446 -0.00017 0.00158 -0.00107 0.00089 1.92535 A22 1.92582 0.00003 -0.00264 -0.00203 -0.00414 1.92168 A23 1.89336 -0.00015 0.00137 -0.00020 0.00146 1.89481 A24 1.87539 0.00023 -0.00040 0.00308 0.00246 1.87785 A25 1.92924 -0.00075 -0.00367 -0.01096 -0.01452 1.91472 A26 1.89666 0.00095 -0.00027 0.00958 0.00834 1.90500 A27 2.00476 0.00000 0.00086 -0.01067 -0.00884 1.99592 A28 1.93935 -0.00001 0.00085 0.00110 0.00233 1.94168 A29 1.87044 0.00111 0.00071 0.01642 0.01705 1.88749 A30 1.82115 -0.00133 0.00195 -0.00497 -0.00345 1.81770 A31 1.92413 -0.00025 0.00213 -0.00521 -0.00391 1.92022 A32 1.89863 0.00000 0.00182 0.00232 0.00411 1.90274 A33 1.97194 0.00065 -0.00270 0.00050 -0.00095 1.97099 A34 1.93265 0.00019 -0.00190 0.00649 0.00507 1.93772 A35 1.81602 -0.00039 0.00069 0.00120 0.00097 1.81699 A36 1.91985 -0.00021 -0.00018 -0.00521 -0.00536 1.91448 A37 2.08580 0.00074 -0.00089 0.00419 0.00337 2.08917 A38 1.99355 -0.00058 0.00062 -0.00120 -0.00098 1.99257 A39 2.20343 -0.00016 0.00029 -0.00282 -0.00245 2.20097 A40 1.99708 -0.00041 0.00052 -0.00170 -0.00163 1.99545 A41 2.08281 0.00077 -0.00083 0.00508 0.00434 2.08715 A42 2.20311 -0.00037 0.00040 -0.00321 -0.00271 2.20040 A43 1.93697 0.00003 0.00023 0.00182 -0.00019 1.93678 A44 2.32917 -0.00088 0.00047 -0.00829 -0.00752 2.32165 A45 2.01694 0.00085 -0.00066 0.00563 0.00526 2.02220 A46 1.93223 0.00033 0.00129 0.00441 0.00367 1.93589 A47 2.34083 -0.00182 -0.00089 -0.01401 -0.01616 2.32467 A48 2.01011 0.00150 -0.00033 0.01012 0.00843 2.01854 A49 1.91178 0.00135 0.00004 0.00202 0.00166 1.91344 D1 -1.18692 0.00058 0.00668 0.04371 0.05064 -1.13628 D2 2.98606 0.00067 0.00575 0.04736 0.05312 3.03918 D3 0.82619 0.00077 0.00858 0.05111 0.05954 0.88573 D4 0.91024 0.00045 0.00895 0.05094 0.05999 0.97023 D5 -1.19997 0.00055 0.00801 0.05459 0.06247 -1.13749 D6 2.92334 0.00064 0.01084 0.05834 0.06890 2.99224 D7 2.95080 0.00080 0.00763 0.05795 0.06588 3.01668 D8 0.84060 0.00089 0.00669 0.06160 0.06836 0.90896 D9 -1.31928 0.00098 0.00952 0.06535 0.07479 -1.24450 D10 0.17628 -0.00047 -0.01332 -0.06382 -0.07728 0.09900 D11 2.30389 -0.00039 -0.01650 -0.06601 -0.08274 2.22115 D12 -1.90177 -0.00059 -0.01646 -0.06893 -0.08537 -1.98715 D13 -1.91112 -0.00039 -0.01617 -0.07041 -0.08652 -1.99764 D14 0.21649 -0.00030 -0.01935 -0.07260 -0.09198 0.12451 D15 2.29401 -0.00050 -0.01930 -0.07551 -0.09461 2.19940 D16 2.30429 -0.00019 -0.01608 -0.07028 -0.08650 2.21780 D17 -1.85128 -0.00010 -0.01926 -0.07247 -0.09195 -1.94323 D18 0.22624 -0.00030 -0.01921 -0.07538 -0.09458 0.13165 D19 -1.14442 -0.00007 0.01059 0.03021 0.04068 -1.10374 D20 0.98814 0.00007 0.00909 0.03090 0.03975 1.02789 D21 3.01990 -0.00096 0.01187 0.02473 0.03571 3.05561 D22 0.95643 0.00038 0.00884 0.03615 0.04511 1.00154 D23 3.08899 0.00051 0.00735 0.03684 0.04419 3.13318 D24 -1.16243 -0.00051 0.01012 0.03067 0.04014 -1.12228 D25 3.10615 0.00012 0.01135 0.03462 0.04624 -3.13080 D26 -1.04448 0.00026 0.00985 0.03530 0.04531 -0.99917 D27 0.98729 -0.00077 0.01263 0.02914 0.04127 1.02855 D28 -0.99199 0.00002 0.00410 -0.00707 -0.00267 -0.99466 D29 2.16925 0.00010 0.01214 -0.01538 -0.00284 2.16642 D30 1.00138 -0.00043 0.00421 -0.00208 0.00159 1.00297 D31 -2.12056 -0.00034 0.01225 -0.01038 0.00143 -2.11914 D32 -3.13781 -0.00053 0.00812 -0.00780 0.00016 -3.13765 D33 0.02344 -0.00045 0.01616 -0.01610 -0.00001 0.02343 D34 0.95265 0.00001 0.00767 0.04254 0.04993 1.00258 D35 -1.18315 0.00031 0.00971 0.04930 0.05887 -1.12428 D36 3.04995 0.00010 0.01088 0.04686 0.05740 3.10735 D37 3.05279 0.00023 0.00637 0.04393 0.05028 3.10306 D38 0.91699 0.00053 0.00841 0.05069 0.05922 0.97621 D39 -1.13310 0.00032 0.00958 0.04825 0.05775 -1.07535 D40 -1.08468 -0.00015 0.00940 0.04419 0.05369 -1.03099 D41 3.06271 0.00014 0.01144 0.05095 0.06263 3.12534 D42 1.01262 -0.00007 0.01262 0.04851 0.06116 1.07378 D43 -1.13946 0.00054 0.00827 0.03170 0.04012 -1.09934 D44 0.98285 0.00062 0.00837 0.03794 0.04658 1.02943 D45 3.12011 0.00079 0.00765 0.03329 0.04203 -3.12104 D46 3.01848 0.00053 0.00701 0.03596 0.04279 3.06128 D47 -1.14239 0.00061 0.00711 0.04220 0.04925 -1.09314 D48 0.99487 0.00078 0.00639 0.03754 0.04471 1.03958 D49 0.85316 0.00075 0.00938 0.04147 0.05053 0.90369 D50 2.97547 0.00083 0.00949 0.04771 0.05698 3.03246 D51 -1.17045 0.00100 0.00877 0.04305 0.05244 -1.11801 D52 -2.10371 -0.00016 0.01210 -0.00856 0.00318 -2.10053 D53 1.00912 -0.00002 0.00373 -0.00246 0.00102 1.01014 D54 2.17578 0.00003 0.01219 -0.01206 0.00057 2.17635 D55 -0.99458 0.00017 0.00382 -0.00596 -0.00158 -0.99616 D56 0.03771 -0.00024 0.01613 -0.00995 0.00623 0.04394 D57 -3.13265 -0.00009 0.00776 -0.00385 0.00408 -3.12857 D58 0.13163 -0.00063 -0.01460 -0.05234 -0.06695 0.06469 D59 -1.97036 -0.00058 -0.01704 -0.05604 -0.07282 -2.04317 D60 2.25082 -0.00021 -0.01630 -0.05375 -0.06953 2.18129 D61 2.25804 -0.00093 -0.01882 -0.05894 -0.07804 2.18000 D62 0.15605 -0.00089 -0.02126 -0.06264 -0.08391 0.07214 D63 -1.90596 -0.00052 -0.02052 -0.06035 -0.08063 -1.98659 D64 -2.01498 -0.00036 -0.01657 -0.04197 -0.05891 -2.07388 D65 2.16622 -0.00032 -0.01901 -0.04566 -0.06478 2.10144 D66 0.10421 0.00005 -0.01827 -0.04337 -0.06149 0.04272 D67 -2.17221 -0.00071 0.01866 -0.00477 0.01475 -2.15746 D68 0.96330 0.00076 0.01286 0.11155 0.12469 1.08800 D69 1.96036 -0.00059 0.02228 0.00414 0.02666 1.98702 D70 -1.18731 0.00088 0.01648 0.12046 0.13660 -1.05071 D71 -0.09770 -0.00044 0.02008 -0.00214 0.01789 -0.07981 D72 3.03782 0.00103 0.01428 0.11417 0.12783 -3.11754 D73 2.00427 -0.00002 0.01318 0.07120 0.08374 2.08801 D74 -1.15386 -0.00010 0.01545 0.00340 0.01824 -1.13562 D75 -0.08275 0.00018 0.01159 0.07648 0.08835 0.00560 D76 3.04230 0.00010 0.01386 0.00867 0.02285 3.06516 D77 -2.15355 0.00028 0.01352 0.07075 0.08449 -2.06906 D78 0.97150 0.00020 0.01578 0.00295 0.01900 0.99050 D79 0.03613 -0.00004 -0.00787 -0.01240 -0.02022 0.01591 D80 -3.12670 -0.00011 -0.01653 -0.00332 -0.01995 3.13654 D81 -3.13651 0.00013 -0.01688 -0.00568 -0.02242 3.12426 D82 -0.01615 0.00006 -0.02553 0.00340 -0.02215 -0.03830 D83 0.02404 -0.00050 0.00087 -0.08133 -0.08091 -0.05687 D84 -3.10425 -0.00042 -0.00097 -0.02663 -0.02759 -3.13184 D85 0.04891 0.00064 -0.01367 0.05121 0.03800 0.08691 D86 -3.08787 -0.00052 -0.00909 -0.04096 -0.05077 -3.13863 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.343328 0.001800 NO RMS Displacement 0.056016 0.001200 NO Predicted change in Energy=-1.528766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274684 -0.134017 -0.212482 2 6 0 1.799735 -0.233438 -0.053602 3 6 0 1.048469 2.233901 0.032088 4 6 0 -0.179226 1.315382 -0.078308 5 1 0 -0.012264 -0.531066 -1.219626 6 1 0 -0.223253 -0.775101 0.554347 7 1 0 -0.803833 1.613249 -0.954535 8 1 0 -0.803248 1.443242 0.840606 9 6 0 2.398323 0.523219 -1.247935 10 1 0 2.108550 0.011897 -2.203309 11 6 0 1.899198 1.990169 -1.222201 12 1 0 1.284845 2.222080 -2.131193 13 1 0 0.759263 3.310689 0.092475 14 1 0 2.131583 -1.299601 -0.044387 15 6 0 1.815844 1.778540 1.244662 16 1 0 1.989256 2.475303 2.069135 17 6 0 2.196727 0.489372 1.203080 18 1 0 2.764386 -0.039519 1.973735 19 6 0 3.170060 2.812729 -1.241928 20 6 0 3.904957 0.644953 -1.217272 21 8 0 4.299852 1.987962 -1.282420 22 8 0 4.810636 -0.174351 -1.241522 23 8 0 3.384639 4.013953 -1.302813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536524 0.000000 3 C 2.503117 2.580602 0.000000 4 C 1.524728 2.513114 1.537238 0.000000 5 H 1.119967 2.175209 3.215119 2.177121 0.000000 6 H 1.116673 2.180706 3.308191 2.184562 1.803067 7 H 2.183296 3.316700 2.188528 1.116527 2.301075 8 H 2.181439 3.222791 2.169723 1.118103 2.961099 9 C 2.452338 1.535340 2.527251 2.939270 2.631207 10 H 2.710672 2.185588 3.325368 3.383581 2.400061 11 C 2.858451 2.513950 1.535052 2.466511 3.163910 12 H 3.202042 3.257463 2.176189 2.679542 3.176990 13 H 3.491964 3.696587 1.116583 2.211601 4.132305 14 H 2.198844 1.116652 3.696569 3.489860 2.562794 15 C 2.855926 2.394536 1.505508 2.438251 3.840439 16 H 3.867051 3.446623 2.256749 3.264850 4.884699 17 C 2.467119 1.503099 2.394389 2.823012 3.433721 18 H 3.314678 2.253498 3.447145 3.835556 4.260159 19 C 4.257496 3.545285 2.541517 3.848868 4.616130 20 C 3.846463 2.560792 3.499311 4.292699 4.089944 21 O 4.674349 3.563032 3.515666 4.686618 4.994376 22 O 4.651388 3.237310 4.644961 5.335832 4.836124 23 O 5.297763 4.702423 3.226179 4.634958 5.674775 6 7 8 9 10 6 H 0.000000 7 H 2.884098 0.000000 8 H 2.310711 1.803173 0.000000 9 C 3.436061 3.395298 3.931730 0.000000 10 H 3.696124 3.550456 4.448902 1.121677 0.000000 11 C 3.912498 2.742278 3.443474 1.549752 2.218099 12 H 4.297625 2.473413 3.714607 2.214974 2.359789 13 H 4.227569 2.533929 2.547253 3.500457 4.239484 14 H 2.485725 4.234351 4.113348 2.200534 2.526163 15 C 3.339990 3.424397 2.671204 2.850991 3.885254 16 H 4.213657 4.205599 3.220638 3.870519 4.933191 17 C 2.806429 3.862869 3.168770 2.459524 3.440820 18 H 3.388470 4.902917 4.026236 3.290871 4.228529 19 C 5.254874 4.160910 4.690375 2.416086 3.145746 20 C 4.711401 4.814491 5.199934 1.511855 2.144786 21 O 5.609519 5.127916 5.553880 2.400515 3.091064 22 O 5.378298 5.899164 6.202222 2.511156 2.874194 23 O 6.277019 4.840245 5.361081 3.627817 4.296016 11 12 13 14 15 11 C 0.000000 12 H 1.121374 0.000000 13 H 2.184398 2.531008 0.000000 14 H 3.501976 4.180187 4.812148 0.000000 15 C 2.477326 3.446024 2.188922 3.352057 0.000000 16 H 3.328116 4.266506 2.473447 4.328641 1.093301 17 C 2.867560 3.866676 3.355529 2.181935 1.344899 18 H 3.883580 4.914703 4.334000 2.461922 2.176378 19 C 1.513963 2.166494 2.800096 4.407244 3.014395 20 C 2.415099 3.191798 4.326312 2.881285 3.422065 21 O 2.401410 3.140939 4.021904 4.128219 3.549689 22 O 3.627947 4.354952 5.508056 3.142714 4.354730 23 O 2.511719 2.882041 3.055161 5.602468 3.734677 16 17 18 19 20 16 H 0.000000 17 C 2.176469 0.000000 18 H 2.633298 1.093560 0.000000 19 C 3.531473 3.510474 4.317450 0.000000 20 C 4.221441 2.966540 3.457155 2.289090 0.000000 21 O 4.099912 3.584218 4.131692 1.399396 1.401378 22 O 5.093261 3.639936 3.813554 3.407952 1.221517 23 O 3.960375 4.484786 5.248915 1.221757 3.410016 21 22 23 21 O 0.000000 22 O 2.222200 0.000000 23 O 2.223212 4.424830 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 2.342427 0.699707 -0.665286 2 6 0 1.105122 1.292188 0.026775 3 6 0 1.055914 -1.284773 0.154662 4 6 0 2.357123 -0.817775 -0.517549 5 1 0 2.319089 0.976301 -1.750311 6 1 0 3.266304 1.147035 -0.225619 7 1 0 2.471335 -1.307578 -1.514385 8 1 0 3.220318 -1.137664 0.117053 9 6 0 -0.107378 0.766315 -0.754614 10 1 0 -0.073964 1.150262 -1.808002 11 6 0 -0.100736 -0.783059 -0.721025 12 1 0 0.011496 -1.207336 -1.752952 13 1 0 1.009702 -2.396670 0.245816 14 1 0 1.138094 2.408308 0.016754 15 6 0 0.995268 -0.597817 1.492932 16 1 0 0.956891 -1.195682 2.407477 17 6 0 1.032370 0.744842 1.424783 18 1 0 0.995711 1.433902 2.273150 19 6 0 -1.461534 -1.145919 -0.165467 20 6 0 -1.444615 1.143098 -0.158344 21 8 0 -2.215317 0.002187 0.102812 22 8 0 -1.998430 2.212982 0.043498 23 8 0 -2.031096 -2.211635 0.014917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3055157 0.8758001 0.6557673 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6885550794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.020602 -0.000986 -0.008847 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159350208154 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286971 -0.000435900 -0.000528727 2 6 0.000821357 0.001222489 0.000776210 3 6 0.000893457 -0.001807328 0.001720509 4 6 0.001131236 0.000814957 0.000618843 5 1 -0.000357888 -0.000774159 -0.000148461 6 1 -0.000135972 -0.000229913 0.001530831 7 1 -0.000265674 0.000583176 -0.001413118 8 1 -0.000949817 0.000029232 0.000780902 9 6 0.000795253 0.000753212 0.001821402 10 1 -0.000061012 -0.000069589 -0.000041736 11 6 0.002209991 0.000644688 0.002081508 12 1 0.001431015 0.000940169 -0.000397620 13 1 -0.000951857 0.000598243 0.000539858 14 1 0.000938514 -0.000625188 -0.000849393 15 6 -0.001214050 -0.001284475 -0.001159857 16 1 0.000697120 0.000262153 -0.000316879 17 6 -0.000377223 0.001617997 -0.001025256 18 1 -0.000660718 -0.000129779 0.000469201 19 6 0.000150455 0.000765452 -0.006672652 20 6 0.002316403 -0.000041191 -0.006887567 21 8 -0.002270869 -0.001170700 0.004192881 22 8 -0.003177588 0.003012663 0.002523707 23 8 -0.000675161 -0.004676209 0.002385416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887567 RMS 0.001808871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004835072 RMS 0.000849875 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.07D-03 DEPred=-1.53D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 4.0363D+00 1.6660D+00 Trust test= 7.02D-01 RLast= 5.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00467 0.00646 0.00720 0.00899 Eigenvalues --- 0.01224 0.01413 0.01856 0.02108 0.02897 Eigenvalues --- 0.03160 0.03693 0.04340 0.04465 0.04752 Eigenvalues --- 0.04831 0.04953 0.04977 0.05120 0.05547 Eigenvalues --- 0.05674 0.06379 0.07455 0.07754 0.08008 Eigenvalues --- 0.08140 0.08320 0.08745 0.09414 0.10554 Eigenvalues --- 0.12280 0.15720 0.15992 0.16345 0.18640 Eigenvalues --- 0.20913 0.22255 0.24135 0.24871 0.25365 Eigenvalues --- 0.25685 0.26317 0.27032 0.28316 0.29496 Eigenvalues --- 0.30331 0.31115 0.35012 0.36726 0.37046 Eigenvalues --- 0.37180 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37341 0.38323 0.41317 Eigenvalues --- 0.51606 0.80235 0.95031 RFO step: Lambda=-2.04220235D-03 EMin= 2.09046166D-03 Quartic linear search produced a step of -0.09830. Iteration 1 RMS(Cart)= 0.04684172 RMS(Int)= 0.00223578 Iteration 2 RMS(Cart)= 0.00211451 RMS(Int)= 0.00075929 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00075929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90361 0.00078 -0.00061 0.01080 0.01013 2.91374 R2 2.88132 0.00098 -0.00040 0.01040 0.00998 2.89129 R3 2.11643 0.00050 0.00042 -0.00239 -0.00196 2.11447 R4 2.11021 0.00124 -0.00003 0.00340 0.00338 2.11358 R5 2.90137 -0.00004 -0.00067 0.01170 0.01086 2.91223 R6 2.11017 0.00087 0.00008 0.00189 0.00197 2.11213 R7 2.84045 -0.00074 -0.00114 0.01439 0.01335 2.85380 R8 2.90496 -0.00027 -0.00037 0.00924 0.00891 2.91387 R9 2.90083 0.00127 -0.00056 0.01092 0.01038 2.91121 R10 2.11004 0.00085 0.00013 0.00143 0.00156 2.11160 R11 2.84500 -0.00183 -0.00149 0.01349 0.01209 2.85709 R12 2.10993 0.00141 -0.00016 0.00521 0.00505 2.11498 R13 2.11291 0.00118 0.00046 -0.00071 -0.00025 2.11266 R14 2.11966 0.00008 0.00002 0.00034 0.00036 2.12002 R15 2.92861 -0.00094 -0.00066 0.00639 0.00536 2.93396 R16 2.85699 -0.00158 -0.00114 0.00955 0.00769 2.86468 R17 2.11909 -0.00027 0.00018 -0.00263 -0.00245 2.11664 R18 2.86098 -0.00296 -0.00146 0.00558 0.00476 2.86574 R19 2.06604 0.00004 -0.00001 0.00067 0.00066 2.06670 R20 2.54149 -0.00172 -0.00094 0.00849 0.00779 2.54928 R21 2.06653 0.00005 0.00000 0.00061 0.00061 2.06714 R22 2.64448 -0.00232 0.00023 -0.00783 -0.00707 2.63741 R23 2.30879 -0.00484 -0.00050 0.00061 0.00011 2.30890 R24 2.64822 -0.00301 0.00026 -0.00825 -0.00826 2.63996 R25 2.30833 -0.00443 -0.00050 0.00074 0.00024 2.30857 A1 1.92611 -0.00054 0.00012 -0.00535 -0.00599 1.92013 A2 1.90111 -0.00001 -0.00052 0.00513 0.00486 1.90598 A3 1.91179 0.00017 0.00007 -0.00037 -0.00017 1.91163 A4 1.91757 0.00037 -0.00054 0.00790 0.00758 1.92514 A5 1.93110 0.00004 0.00110 -0.01031 -0.00901 1.92209 A6 1.87523 -0.00002 -0.00027 0.00346 0.00310 1.87833 A7 1.84901 0.00061 -0.00036 0.00929 0.00886 1.85786 A8 1.93649 0.00007 -0.00045 0.00798 0.00767 1.94416 A9 1.89387 -0.00047 0.00105 -0.01325 -0.01235 1.88152 A10 1.94024 -0.00044 0.00059 -0.01207 -0.01141 1.92884 A11 1.88641 -0.00012 -0.00103 0.00810 0.00701 1.89342 A12 1.95384 0.00035 0.00017 0.00033 0.00061 1.95445 A13 1.86404 0.00054 -0.00002 0.00222 0.00213 1.86616 A14 1.95330 -0.00041 0.00031 -0.00820 -0.00779 1.94551 A15 1.85896 -0.00002 -0.00122 0.01135 0.01001 1.86897 A16 1.91862 0.00023 -0.00016 0.00556 0.00542 1.92404 A17 1.90456 -0.00029 0.00085 -0.00705 -0.00626 1.89831 A18 1.96075 -0.00003 0.00024 -0.00363 -0.00327 1.95748 A19 1.91406 -0.00020 -0.00091 0.00783 0.00630 1.92035 A20 1.92952 0.00021 0.00097 -0.00654 -0.00536 1.92416 A21 1.92535 -0.00005 -0.00009 -0.00183 -0.00177 1.92358 A22 1.92168 -0.00002 0.00041 -0.00318 -0.00260 1.91908 A23 1.89481 0.00004 -0.00014 0.00119 0.00126 1.89607 A24 1.87785 0.00004 -0.00024 0.00250 0.00215 1.88000 A25 1.91472 0.00002 0.00143 -0.00791 -0.00636 1.90836 A26 1.90500 0.00007 -0.00082 0.00858 0.00756 1.91256 A27 1.99592 0.00002 0.00087 -0.01485 -0.01378 1.98214 A28 1.94168 0.00031 -0.00023 0.00434 0.00409 1.94577 A29 1.88749 0.00001 -0.00168 0.01608 0.01440 1.90189 A30 1.81770 -0.00044 0.00034 -0.00571 -0.00552 1.81218 A31 1.92022 -0.00020 0.00038 -0.00700 -0.00714 1.91308 A32 1.90274 0.00032 -0.00040 0.00706 0.00688 1.90963 A33 1.97099 0.00039 0.00009 0.00482 0.00500 1.97599 A34 1.93772 0.00031 -0.00050 0.00955 0.00898 1.94670 A35 1.81699 -0.00036 -0.00010 -0.00089 -0.00041 1.81658 A36 1.91448 -0.00049 0.00053 -0.01373 -0.01348 1.90101 A37 2.08917 -0.00022 -0.00033 0.00382 0.00354 2.09272 A38 1.99257 0.00043 0.00010 -0.00126 -0.00138 1.99119 A39 2.20097 -0.00019 0.00024 -0.00212 -0.00182 2.19915 A40 1.99545 0.00029 0.00016 -0.00144 -0.00149 1.99396 A41 2.08715 0.00000 -0.00043 0.00527 0.00489 2.09204 A42 2.20040 -0.00029 0.00027 -0.00354 -0.00323 2.19717 A43 1.93678 0.00059 0.00002 0.00510 0.00198 1.93876 A44 2.32165 0.00001 0.00074 -0.00151 -0.00592 2.31573 A45 2.02220 -0.00047 -0.00052 0.00784 0.00205 2.02425 A46 1.93589 0.00024 -0.00036 0.00925 0.00572 1.94161 A47 2.32467 0.00020 0.00159 -0.00881 -0.00937 2.31530 A48 2.01854 -0.00026 -0.00083 0.01011 0.00707 2.02561 A49 1.91344 0.00007 -0.00016 0.00125 0.00191 1.91535 D1 -1.13628 0.00011 -0.00498 0.05251 0.04769 -1.08859 D2 3.03918 0.00023 -0.00522 0.05691 0.05166 3.09085 D3 0.88573 0.00006 -0.00585 0.06029 0.05432 0.94005 D4 0.97023 0.00023 -0.00590 0.06220 0.05640 1.02663 D5 -1.13749 0.00034 -0.00614 0.06660 0.06038 -1.07712 D6 2.99224 0.00018 -0.00677 0.06997 0.06303 3.05527 D7 3.01668 0.00029 -0.00648 0.06912 0.06285 3.07954 D8 0.90896 0.00041 -0.00672 0.07352 0.06683 0.97579 D9 -1.24450 0.00024 -0.00735 0.07689 0.06949 -1.17500 D10 0.09900 -0.00034 0.00760 -0.07583 -0.06821 0.03079 D11 2.22115 -0.00037 0.00813 -0.07890 -0.07081 2.15034 D12 -1.98715 -0.00023 0.00839 -0.08108 -0.07262 -2.05977 D13 -1.99764 -0.00022 0.00850 -0.08385 -0.07527 -2.07291 D14 0.12451 -0.00026 0.00904 -0.08692 -0.07787 0.04664 D15 2.19940 -0.00012 0.00930 -0.08910 -0.07968 2.11971 D16 2.21780 -0.00046 0.00850 -0.08672 -0.07823 2.13956 D17 -1.94323 -0.00049 0.00904 -0.08978 -0.08083 -2.02407 D18 0.13165 -0.00035 0.00930 -0.09196 -0.08264 0.04901 D19 -1.10374 -0.00019 -0.00400 0.02760 0.02360 -1.08014 D20 1.02789 0.00025 -0.00391 0.03344 0.02945 1.05734 D21 3.05561 -0.00024 -0.00351 0.02302 0.01922 3.07484 D22 1.00154 0.00003 -0.00443 0.03623 0.03190 1.03344 D23 3.13318 0.00047 -0.00434 0.04208 0.03775 -3.11226 D24 -1.12228 -0.00002 -0.00395 0.03165 0.02752 -1.09477 D25 -3.13080 0.00010 -0.00454 0.03436 0.03002 -3.10078 D26 -0.99917 0.00054 -0.00445 0.04020 0.03587 -0.96330 D27 1.02855 0.00005 -0.00406 0.02978 0.02564 1.05419 D28 -0.99466 -0.00039 0.00026 -0.01019 -0.00975 -1.00441 D29 2.16642 -0.00043 0.00028 -0.02525 -0.02487 2.14154 D30 1.00297 0.00002 -0.00016 -0.00189 -0.00213 1.00084 D31 -2.11914 -0.00001 -0.00014 -0.01696 -0.01726 -2.13640 D32 -3.13765 -0.00039 -0.00002 -0.01128 -0.01127 3.13427 D33 0.02343 -0.00042 0.00000 -0.02634 -0.02639 -0.00296 D34 1.00258 0.00001 -0.00491 0.04941 0.04448 1.04706 D35 -1.12428 -0.00009 -0.00579 0.05452 0.04875 -1.07553 D36 3.10735 -0.00015 -0.00564 0.05262 0.04690 -3.12894 D37 3.10306 0.00040 -0.00494 0.05286 0.04792 -3.13220 D38 0.97621 0.00030 -0.00582 0.05797 0.05219 1.02840 D39 -1.07535 0.00024 -0.00568 0.05606 0.05034 -1.02501 D40 -1.03099 0.00009 -0.00528 0.05095 0.04576 -0.98523 D41 3.12534 -0.00001 -0.00616 0.05606 0.05003 -3.10781 D42 1.07378 -0.00007 -0.00601 0.05415 0.04818 1.12196 D43 -1.09934 -0.00007 -0.00394 0.03454 0.03091 -1.06843 D44 1.02943 0.00040 -0.00458 0.04649 0.04193 1.07136 D45 -3.12104 0.00027 -0.00413 0.03724 0.03301 -3.08803 D46 3.06128 -0.00004 -0.00421 0.03990 0.03590 3.09718 D47 -1.09314 0.00043 -0.00484 0.05184 0.04692 -1.04622 D48 1.03958 0.00030 -0.00439 0.04260 0.03800 1.07758 D49 0.90369 0.00004 -0.00497 0.04547 0.04061 0.94430 D50 3.03246 0.00051 -0.00560 0.05742 0.05163 3.08409 D51 -1.11801 0.00038 -0.00515 0.04818 0.04271 -1.07530 D52 -2.10053 0.00016 -0.00031 -0.01544 -0.01590 -2.11643 D53 1.01014 0.00048 -0.00010 -0.00075 -0.00101 1.00913 D54 2.17635 -0.00032 -0.00006 -0.02049 -0.02051 2.15585 D55 -0.99616 0.00000 0.00016 -0.00580 -0.00561 -1.00177 D56 0.04394 -0.00038 -0.00061 -0.02017 -0.02083 0.02311 D57 -3.12857 -0.00006 -0.00040 -0.00548 -0.00594 -3.13451 D58 0.06469 -0.00026 0.00658 -0.05774 -0.05124 0.01345 D59 -2.04317 -0.00073 0.00716 -0.06818 -0.06098 -2.10415 D60 2.18129 -0.00011 0.00683 -0.05617 -0.04924 2.13205 D61 2.18000 0.00001 0.00767 -0.05913 -0.05150 2.12850 D62 0.07214 -0.00046 0.00825 -0.06958 -0.06124 0.01090 D63 -1.98659 0.00017 0.00793 -0.05756 -0.04949 -2.03608 D64 -2.07388 -0.00007 0.00579 -0.04142 -0.03574 -2.10963 D65 2.10144 -0.00054 0.00637 -0.05186 -0.04548 2.05596 D66 0.04272 0.00009 0.00604 -0.03985 -0.03374 0.00898 D67 -2.15746 0.00096 -0.00145 0.08731 0.08616 -2.07130 D68 1.08800 -0.00119 -0.01226 -0.04753 -0.05933 1.02866 D69 1.98702 0.00091 -0.00262 0.09558 0.09307 2.08008 D70 -1.05071 -0.00124 -0.01343 -0.03927 -0.05243 -1.10314 D71 -0.07981 0.00076 -0.00176 0.08604 0.08448 0.00467 D72 -3.11754 -0.00138 -0.01257 -0.04880 -0.06102 3.10463 D73 2.08801 -0.00121 -0.00823 -0.02387 -0.03221 2.05580 D74 -1.13562 0.00094 -0.00179 0.15996 0.15772 -0.97790 D75 0.00560 -0.00095 -0.00868 -0.01739 -0.02596 -0.02036 D76 3.06516 0.00120 -0.00225 0.16643 0.16397 -3.05406 D77 -2.06906 -0.00088 -0.00830 -0.02140 -0.02970 -2.09876 D78 0.99050 0.00127 -0.00187 0.16242 0.16023 1.15072 D79 0.01591 0.00006 0.00199 -0.01417 -0.01220 0.00371 D80 3.13654 0.00010 0.00196 0.00216 0.00410 3.14064 D81 3.12426 0.00041 0.00220 0.00174 0.00387 3.12813 D82 -0.03830 0.00045 0.00218 0.01807 0.02017 -0.01813 D83 -0.05687 0.00146 0.00795 0.07314 0.08112 0.02425 D84 -3.13184 -0.00030 0.00271 -0.07569 -0.07368 3.07767 D85 0.08691 -0.00139 -0.00374 -0.10078 -0.10485 -0.01794 D86 -3.13863 0.00037 0.00499 0.00697 0.01318 -3.12546 Item Value Threshold Converged? Maximum Force 0.004835 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.336288 0.001800 NO RMS Displacement 0.046815 0.001200 NO Predicted change in Energy=-1.383215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275431 -0.153694 -0.178593 2 6 0 1.811228 -0.228732 -0.064101 3 6 0 1.036587 2.237483 0.014846 4 6 0 -0.184550 1.303705 -0.105605 5 1 0 -0.044358 -0.613704 -1.147162 6 1 0 -0.190472 -0.746182 0.647753 7 1 0 -0.779305 1.568185 -1.016057 8 1 0 -0.841115 1.457336 0.786121 9 6 0 2.377039 0.530064 -1.280254 10 1 0 2.047701 0.019071 -2.223128 11 6 0 1.902210 2.007674 -1.238617 12 1 0 1.312764 2.276064 -2.152452 13 1 0 0.727090 3.309213 0.079715 14 1 0 2.168638 -1.287737 -0.062230 15 6 0 1.816143 1.794453 1.232171 16 1 0 1.994143 2.497135 2.051091 17 6 0 2.217197 0.507098 1.190626 18 1 0 2.791300 -0.010980 1.964305 19 6 0 3.189720 2.808915 -1.231087 20 6 0 3.889311 0.635232 -1.279128 21 8 0 4.304022 1.968585 -1.236473 22 8 0 4.777429 -0.203565 -1.270289 23 8 0 3.421030 4.003923 -1.124857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541886 0.000000 3 C 2.516844 2.586217 0.000000 4 C 1.530006 2.516588 1.541955 0.000000 5 H 1.118928 2.182756 3.263123 2.186539 0.000000 6 H 1.118461 2.186616 3.287628 2.183945 1.805719 7 H 2.186019 3.293325 2.192757 1.119199 2.306073 8 H 2.184666 3.255860 2.174686 1.117970 2.943062 9 C 2.469401 1.541085 2.527721 2.922338 2.681247 10 H 2.711257 2.186029 3.309415 3.334237 2.436148 11 C 2.905438 2.527702 1.540547 2.476663 3.266361 12 H 3.297863 3.299041 2.185164 2.716066 3.347110 13 H 3.501777 3.703119 1.117408 2.210768 4.182061 14 H 2.209939 1.117694 3.703331 3.500707 2.555142 15 C 2.856454 2.402837 1.511908 2.456268 3.862889 16 H 3.866828 3.455119 2.265089 3.289729 4.905266 17 C 2.466143 1.510165 2.402193 2.843094 3.440361 18 H 3.307866 2.263270 3.454707 3.855983 4.252701 19 C 4.286942 3.534034 2.552423 3.862391 4.709631 20 C 3.859237 2.557568 3.518468 4.291895 4.129287 21 O 4.674690 3.523731 3.509165 4.676346 5.058122 22 O 4.632739 3.202166 4.648031 5.315034 4.840764 23 O 5.298678 4.651025 3.178805 4.618470 5.773378 6 7 8 9 10 6 H 0.000000 7 H 2.910546 0.000000 8 H 2.301732 1.806642 0.000000 9 C 3.455160 3.333167 3.935258 0.000000 10 H 3.719810 3.442199 4.412420 1.121868 0.000000 11 C 3.939725 2.726391 3.453733 1.552587 2.223729 12 H 4.385753 2.483795 3.734264 2.223044 2.374688 13 H 4.196524 2.549730 2.527395 3.506496 4.227545 14 H 2.522451 4.213840 4.160979 2.198048 2.528211 15 C 3.289814 3.441232 2.715443 2.868025 3.891618 16 H 4.154637 4.238203 3.274144 3.887652 4.940913 17 C 2.768084 3.869674 3.227979 2.476151 3.452624 18 H 3.341376 4.911776 4.091272 3.315344 4.253050 19 C 5.253042 4.163989 4.705691 2.419923 3.173575 20 C 4.718665 4.768185 5.226667 1.515925 2.159240 21 O 5.578597 5.103834 5.552000 2.405103 3.140872 22 O 5.352883 5.837895 6.209304 2.510016 2.899807 23 O 6.224836 4.856694 5.320040 3.630670 4.355603 11 12 13 14 15 11 C 0.000000 12 H 1.120078 0.000000 13 H 2.193835 2.528435 0.000000 14 H 3.509218 4.219268 4.819768 0.000000 15 C 2.481464 3.455577 2.192872 3.361492 0.000000 16 H 3.327192 4.264144 2.480165 4.338414 1.093653 17 C 2.872658 3.888882 3.362497 2.189393 1.349019 18 H 3.888979 4.936023 4.340083 2.474806 2.178656 19 C 1.516484 2.157732 2.834263 4.380799 2.997247 20 C 2.415328 3.177045 4.358471 2.852958 3.456652 21 O 2.402131 3.143435 4.040307 4.067228 3.509141 22 O 3.627322 4.350939 5.528776 3.072560 4.361605 23 O 2.510929 2.913115 3.031655 5.540698 3.607354 16 17 18 19 20 16 H 0.000000 17 C 2.179542 0.000000 18 H 2.633180 1.093883 0.000000 19 C 3.507036 3.479778 4.280313 0.000000 20 C 4.260130 2.985308 3.484692 2.283995 0.000000 21 O 4.052528 3.518748 4.056104 1.395656 1.397009 22 O 5.106078 3.621592 3.800578 3.405495 1.221643 23 O 3.793819 4.363308 5.104795 1.221816 3.404580 21 22 23 21 O 0.000000 22 O 2.223397 0.000000 23 O 2.221427 4.423113 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 2.360533 0.763036 -0.573938 2 6 0 1.073937 1.295801 0.088061 3 6 0 1.065548 -1.290402 0.090074 4 6 0 2.367394 -0.766755 -0.549157 5 1 0 2.413035 1.134494 -1.628102 6 1 0 3.253188 1.160787 -0.029955 7 1 0 2.472238 -1.170465 -1.587729 8 1 0 3.234619 -1.139486 0.049882 9 6 0 -0.101301 0.781957 -0.766177 10 1 0 -0.015886 1.198294 -1.804424 11 6 0 -0.099026 -0.770608 -0.774141 12 1 0 -0.001263 -1.176331 -1.813566 13 1 0 1.049483 -2.407009 0.129202 14 1 0 1.069148 2.412719 0.129413 15 6 0 0.965238 -0.670192 1.465262 16 1 0 0.910587 -1.311090 2.349762 17 6 0 0.972400 0.678806 1.462690 18 1 0 0.908450 1.322085 2.345120 19 6 0 -1.462937 -1.144409 -0.226652 20 6 0 -1.462281 1.139456 -0.202302 21 8 0 -2.200277 -0.006487 0.103982 22 8 0 -1.995705 2.207018 0.058819 23 8 0 -1.975347 -2.216049 0.059457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010852 0.8821600 0.6598896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7449671726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.013438 0.004482 -0.003938 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159003441826 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003897633 0.003577626 0.000378369 2 6 0.000137005 0.005690559 0.002686312 3 6 0.003375273 -0.004968011 0.002680478 4 6 0.005235262 -0.000441633 -0.000746763 5 1 -0.000061116 -0.000125499 -0.000109430 6 1 0.000939056 -0.000117944 0.000349248 7 1 0.000818004 0.000456770 0.000186261 8 1 -0.000467573 0.000124663 0.000486449 9 6 0.000137801 0.002234499 0.000602243 10 1 0.000301954 0.000722048 0.000589268 11 6 0.000747653 -0.001374700 -0.000211187 12 1 -0.000251521 -0.000505110 -0.000192305 13 1 -0.000083015 -0.000167929 0.000091295 14 1 -0.000138604 0.000295030 -0.000326341 15 6 -0.002090699 -0.006597565 -0.006595241 16 1 0.000067301 -0.000001607 -0.000882322 17 6 -0.004511718 0.005251376 -0.005620162 18 1 -0.000635570 -0.000121153 -0.000541244 19 6 -0.004538703 0.001682712 0.013709774 20 6 -0.001724111 -0.004808350 0.006780008 21 8 0.001561941 -0.000558901 -0.005721197 22 8 -0.002458123 0.003592271 -0.002317798 23 8 -0.000258129 -0.003839149 -0.005275713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013709774 RMS 0.003206300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007946327 RMS 0.001735729 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 5 7 6 DE= 3.47D-04 DEPred=-1.38D-03 R=-2.51D-01 Trust test=-2.51D-01 RLast= 5.42D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57044. Iteration 1 RMS(Cart)= 0.02669970 RMS(Int)= 0.00070982 Iteration 2 RMS(Cart)= 0.00068949 RMS(Int)= 0.00018959 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91374 -0.00583 -0.00578 0.00000 -0.00577 2.90797 R2 2.89129 -0.00396 -0.00569 0.00000 -0.00569 2.88561 R3 2.11447 0.00016 0.00112 0.00000 0.00112 2.11559 R4 2.11358 -0.00007 -0.00193 0.00000 -0.00193 2.11166 R5 2.91223 -0.00561 -0.00619 0.00000 -0.00615 2.90608 R6 2.11213 -0.00032 -0.00112 0.00000 -0.00112 2.11101 R7 2.85380 -0.00725 -0.00762 0.00000 -0.00764 2.84616 R8 2.91387 -0.00602 -0.00509 0.00000 -0.00510 2.90878 R9 2.91121 -0.00572 -0.00592 0.00000 -0.00593 2.90528 R10 2.11160 -0.00013 -0.00089 0.00000 -0.00089 2.11071 R11 2.85709 -0.00795 -0.00690 0.00000 -0.00692 2.85017 R12 2.11498 -0.00048 -0.00288 0.00000 -0.00288 2.11210 R13 2.11266 0.00068 0.00014 0.00000 0.00014 2.11280 R14 2.12002 -0.00091 -0.00021 0.00000 -0.00021 2.11982 R15 2.93396 -0.00430 -0.00306 0.00000 -0.00295 2.93102 R16 2.86468 -0.00382 -0.00439 0.00000 -0.00422 2.86047 R17 2.11664 0.00017 0.00140 0.00000 0.00140 2.11804 R18 2.86574 -0.00410 -0.00272 0.00000 -0.00286 2.86288 R19 2.06670 -0.00065 -0.00038 0.00000 -0.00038 2.06632 R20 2.54928 -0.00740 -0.00444 0.00000 -0.00450 2.54478 R21 2.06714 -0.00066 -0.00035 0.00000 -0.00035 2.06679 R22 2.63741 0.00065 0.00403 0.00000 0.00389 2.64130 R23 2.30890 -0.00426 -0.00006 0.00000 -0.00006 2.30883 R24 2.63996 -0.00078 0.00471 0.00000 0.00476 2.64472 R25 2.30857 -0.00427 -0.00014 0.00000 -0.00014 2.30843 A1 1.92013 -0.00006 0.00341 0.00000 0.00363 1.92375 A2 1.90598 -0.00007 -0.00277 0.00000 -0.00284 1.90314 A3 1.91163 -0.00046 0.00009 0.00000 0.00005 1.91168 A4 1.92514 0.00028 -0.00432 0.00000 -0.00438 1.92076 A5 1.92209 0.00018 0.00514 0.00000 0.00508 1.92718 A6 1.87833 0.00013 -0.00177 0.00000 -0.00174 1.87659 A7 1.85786 0.00049 -0.00505 0.00000 -0.00503 1.85284 A8 1.94416 -0.00023 -0.00438 0.00000 -0.00442 1.93974 A9 1.88152 -0.00054 0.00704 0.00000 0.00708 1.88860 A10 1.92884 -0.00030 0.00651 0.00000 0.00649 1.93532 A11 1.89342 -0.00021 -0.00400 0.00000 -0.00399 1.88944 A12 1.95445 0.00077 -0.00035 0.00000 -0.00037 1.95408 A13 1.86616 0.00035 -0.00121 0.00000 -0.00119 1.86497 A14 1.94551 -0.00028 0.00444 0.00000 0.00441 1.94992 A15 1.86897 -0.00024 -0.00571 0.00000 -0.00568 1.86329 A16 1.92404 0.00009 -0.00309 0.00000 -0.00310 1.92094 A17 1.89831 -0.00048 0.00357 0.00000 0.00358 1.90189 A18 1.95748 0.00054 0.00187 0.00000 0.00184 1.95932 A19 1.92035 -0.00045 -0.00359 0.00000 -0.00341 1.91694 A20 1.92416 0.00063 0.00306 0.00000 0.00300 1.92716 A21 1.92358 -0.00001 0.00101 0.00000 0.00097 1.92455 A22 1.91908 -0.00023 0.00148 0.00000 0.00143 1.92051 A23 1.89607 0.00004 -0.00072 0.00000 -0.00078 1.89529 A24 1.88000 0.00002 -0.00123 0.00000 -0.00120 1.87880 A25 1.90836 0.00080 0.00363 0.00000 0.00360 1.91196 A26 1.91256 -0.00066 -0.00432 0.00000 -0.00425 1.90831 A27 1.98214 -0.00076 0.00786 0.00000 0.00780 1.98994 A28 1.94577 -0.00016 -0.00233 0.00000 -0.00234 1.94343 A29 1.90189 -0.00042 -0.00821 0.00000 -0.00821 1.89368 A30 1.81218 0.00119 0.00315 0.00000 0.00318 1.81537 A31 1.91308 0.00017 0.00407 0.00000 0.00422 1.91729 A32 1.90963 0.00047 -0.00393 0.00000 -0.00398 1.90565 A33 1.97599 -0.00100 -0.00285 0.00000 -0.00290 1.97309 A34 1.94670 -0.00032 -0.00512 0.00000 -0.00512 1.94158 A35 1.81658 0.00029 0.00023 0.00000 0.00011 1.81669 A36 1.90101 0.00035 0.00769 0.00000 0.00775 1.90876 A37 2.09272 -0.00092 -0.00202 0.00000 -0.00204 2.09068 A38 1.99119 0.00099 0.00079 0.00000 0.00085 1.99204 A39 2.19915 -0.00007 0.00104 0.00000 0.00102 2.20017 A40 1.99396 0.00061 0.00085 0.00000 0.00091 1.99487 A41 2.09204 -0.00073 -0.00279 0.00000 -0.00281 2.08924 A42 2.19717 0.00011 0.00184 0.00000 0.00182 2.19900 A43 1.93876 0.00013 -0.00113 0.00000 -0.00032 1.93844 A44 2.31573 0.00101 0.00338 0.00000 0.00465 2.32038 A45 2.02425 -0.00080 -0.00117 0.00000 0.00011 2.02436 A46 1.94161 -0.00024 -0.00326 0.00000 -0.00246 1.93916 A47 2.31530 0.00125 0.00535 0.00000 0.00593 2.32123 A48 2.02561 -0.00093 -0.00403 0.00000 -0.00346 2.02215 A49 1.91535 -0.00131 -0.00109 0.00000 -0.00128 1.91407 D1 -1.08859 -0.00029 -0.02720 0.00000 -0.02724 -1.11583 D2 3.09085 -0.00011 -0.02947 0.00000 -0.02947 3.06138 D3 0.94005 -0.00055 -0.03099 0.00000 -0.03096 0.90909 D4 1.02663 -0.00003 -0.03217 0.00000 -0.03219 0.99444 D5 -1.07712 0.00016 -0.03444 0.00000 -0.03442 -1.11153 D6 3.05527 -0.00029 -0.03596 0.00000 -0.03591 3.01936 D7 3.07954 -0.00018 -0.03585 0.00000 -0.03591 3.04363 D8 0.97579 0.00001 -0.03812 0.00000 -0.03813 0.93766 D9 -1.17500 -0.00044 -0.03964 0.00000 -0.03963 -1.21463 D10 0.03079 -0.00008 0.03891 0.00000 0.03891 0.06969 D11 2.15034 -0.00025 0.04039 0.00000 0.04041 2.19075 D12 -2.05977 0.00016 0.04143 0.00000 0.04141 -2.01836 D13 -2.07291 -0.00013 0.04294 0.00000 0.04292 -2.03000 D14 0.04664 -0.00030 0.04442 0.00000 0.04442 0.09106 D15 2.11971 0.00011 0.04545 0.00000 0.04542 2.16514 D16 2.13956 -0.00057 0.04463 0.00000 0.04463 2.18420 D17 -2.02407 -0.00075 0.04611 0.00000 0.04614 -1.97793 D18 0.04901 -0.00033 0.04714 0.00000 0.04714 0.09615 D19 -1.08014 0.00018 -0.01346 0.00000 -0.01346 -1.09360 D20 1.05734 0.00007 -0.01680 0.00000 -0.01678 1.04056 D21 3.07484 0.00066 -0.01097 0.00000 -0.01088 3.06395 D22 1.03344 0.00004 -0.01820 0.00000 -0.01822 1.01522 D23 -3.11226 -0.00007 -0.02153 0.00000 -0.02154 -3.13380 D24 -1.09477 0.00052 -0.01570 0.00000 -0.01564 -1.11041 D25 -3.10078 0.00067 -0.01712 0.00000 -0.01718 -3.11796 D26 -0.96330 0.00056 -0.02046 0.00000 -0.02049 -0.98380 D27 1.05419 0.00115 -0.01463 0.00000 -0.01460 1.03959 D28 -1.00441 -0.00008 0.00556 0.00000 0.00551 -0.99890 D29 2.14154 -0.00013 0.01419 0.00000 0.01416 2.15570 D30 1.00084 0.00010 0.00122 0.00000 0.00124 1.00208 D31 -2.13640 0.00005 0.00985 0.00000 0.00989 -2.12651 D32 3.13427 0.00008 0.00643 0.00000 0.00642 3.14069 D33 -0.00296 0.00003 0.01505 0.00000 0.01507 0.01210 D34 1.04706 0.00009 -0.02537 0.00000 -0.02536 1.02169 D35 -1.07553 -0.00025 -0.02781 0.00000 -0.02781 -1.10334 D36 -3.12894 -0.00017 -0.02675 0.00000 -0.02673 3.12752 D37 -3.13220 0.00025 -0.02734 0.00000 -0.02734 3.12365 D38 1.02840 -0.00009 -0.02977 0.00000 -0.02979 0.99862 D39 -1.02501 -0.00001 -0.02871 0.00000 -0.02870 -1.05372 D40 -0.98523 0.00059 -0.02610 0.00000 -0.02613 -1.01136 D41 -3.10781 0.00025 -0.02854 0.00000 -0.02858 -3.13639 D42 1.12196 0.00033 -0.02748 0.00000 -0.02749 1.09447 D43 -1.06843 -0.00033 -0.01763 0.00000 -0.01771 -1.08614 D44 1.07136 -0.00031 -0.02392 0.00000 -0.02393 1.04743 D45 -3.08803 -0.00021 -0.01883 0.00000 -0.01883 -3.10685 D46 3.09718 -0.00025 -0.02048 0.00000 -0.02053 3.07665 D47 -1.04622 -0.00024 -0.02677 0.00000 -0.02675 -1.07297 D48 1.07758 -0.00013 -0.02168 0.00000 -0.02164 1.05594 D49 0.94430 -0.00067 -0.02317 0.00000 -0.02319 0.92112 D50 3.08409 -0.00065 -0.02945 0.00000 -0.02940 3.05468 D51 -1.07530 -0.00054 -0.02437 0.00000 -0.02430 -1.09960 D52 -2.11643 0.00001 0.00907 0.00000 0.00911 -2.10732 D53 1.00913 0.00010 0.00058 0.00000 0.00062 1.00975 D54 2.15585 -0.00003 0.01170 0.00000 0.01168 2.16753 D55 -1.00177 0.00005 0.00320 0.00000 0.00318 -0.99859 D56 0.02311 -0.00017 0.01188 0.00000 0.01189 0.03501 D57 -3.13451 -0.00008 0.00339 0.00000 0.00340 -3.13111 D58 0.01345 0.00005 0.02923 0.00000 0.02925 0.04270 D59 -2.10415 -0.00044 0.03479 0.00000 0.03477 -2.06938 D60 2.13205 -0.00087 0.02809 0.00000 0.02805 2.16011 D61 2.12850 0.00050 0.02938 0.00000 0.02939 2.15789 D62 0.01090 0.00001 0.03493 0.00000 0.03491 0.04581 D63 -2.03608 -0.00042 0.02823 0.00000 0.02819 -2.00788 D64 -2.10963 0.00061 0.02039 0.00000 0.02042 -2.08921 D65 2.05596 0.00011 0.02595 0.00000 0.02594 2.08190 D66 0.00898 -0.00032 0.01925 0.00000 0.01922 0.02820 D67 -2.07130 -0.00060 -0.04915 0.00000 -0.04924 -2.12054 D68 1.02866 0.00160 0.03385 0.00000 0.03375 1.06241 D69 2.08008 -0.00080 -0.05309 0.00000 -0.05313 2.02696 D70 -1.10314 0.00140 0.02991 0.00000 0.02986 -1.07328 D71 0.00467 -0.00104 -0.04819 0.00000 -0.04824 -0.04357 D72 3.10463 0.00115 0.03481 0.00000 0.03475 3.13938 D73 2.05580 0.00149 0.01837 0.00000 0.01842 2.07422 D74 -0.97790 -0.00259 -0.08997 0.00000 -0.08988 -1.06778 D75 -0.02036 0.00162 0.01481 0.00000 0.01478 -0.00557 D76 -3.05406 -0.00246 -0.09353 0.00000 -0.09352 3.13560 D77 -2.09876 0.00166 0.01694 0.00000 0.01695 -2.08181 D78 1.15072 -0.00242 -0.09140 0.00000 -0.09135 1.05937 D79 0.00371 0.00017 0.00696 0.00000 0.00696 0.01067 D80 3.14064 0.00022 -0.00234 0.00000 -0.00233 3.13831 D81 3.12813 0.00026 -0.00221 0.00000 -0.00219 3.12593 D82 -0.01813 0.00031 -0.01151 0.00000 -0.01149 -0.02962 D83 0.02425 -0.00237 -0.04628 0.00000 -0.04630 -0.02205 D84 3.07767 0.00107 0.04203 0.00000 0.04221 3.11988 D85 -0.01794 0.00215 0.05981 0.00000 0.05990 0.04196 D86 -3.12546 0.00030 -0.00752 0.00000 -0.00778 -3.13324 Item Value Threshold Converged? Maximum Force 0.007946 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.192007 0.001800 NO RMS Displacement 0.026716 0.001200 NO Predicted change in Energy=-4.533582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274715 -0.142734 -0.197892 2 6 0 1.804598 -0.231619 -0.058007 3 6 0 1.043364 2.235411 0.024650 4 6 0 -0.181651 1.310471 -0.089978 5 1 0 -0.026703 -0.567126 -1.189035 6 1 0 -0.209625 -0.763381 0.595132 7 1 0 -0.793652 1.594171 -0.981138 8 1 0 -0.819618 1.449712 0.817567 9 6 0 2.389197 0.525888 -1.261896 10 1 0 2.082374 0.014584 -2.212038 11 6 0 1.900439 1.997534 -1.229331 12 1 0 1.296667 2.245207 -2.140565 13 1 0 0.745529 3.310102 0.086963 14 1 0 2.147475 -1.294778 -0.051743 15 6 0 1.816011 1.785302 1.239237 16 1 0 1.991488 2.484625 2.061302 17 6 0 2.205492 0.496885 1.197766 18 1 0 2.775943 -0.027318 1.969760 19 6 0 3.178547 2.810866 -1.237278 20 6 0 3.898442 0.640438 -1.243864 21 8 0 4.302411 1.980265 -1.262597 22 8 0 4.796888 -0.187165 -1.253958 23 8 0 3.400851 4.012205 -1.226463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538834 0.000000 3 C 2.509167 2.583128 0.000000 4 C 1.526997 2.514807 1.539259 0.000000 5 H 1.119521 2.178406 3.236092 2.181125 0.000000 6 H 1.117441 2.183221 3.299725 2.184266 1.804225 7 H 2.184428 3.307051 2.190303 1.117675 2.302746 8 H 2.182798 3.237285 2.171806 1.118046 2.953439 9 C 2.459714 1.537830 2.527634 2.932273 2.652651 10 H 2.710934 2.185778 3.318793 3.362778 2.415187 11 C 2.878817 2.519982 1.537410 2.470886 3.208267 12 H 3.243552 3.275624 2.180004 2.695193 3.250529 13 H 3.496410 3.699518 1.116938 2.211220 4.154204 14 H 2.203587 1.117099 3.699613 3.494799 2.559290 15 C 2.856265 2.398112 1.508244 2.446003 3.850456 16 H 3.867077 3.450273 2.260309 3.275542 4.893973 17 C 2.466754 1.506121 2.397752 2.831724 3.436806 18 H 3.311823 2.257673 3.450395 3.844420 4.257253 19 C 4.270400 3.540499 2.546098 3.854662 4.656907 20 C 3.852117 2.559476 3.507781 4.292733 4.107064 21 O 4.675794 3.547187 3.513330 4.682999 5.023529 22 O 4.644060 3.222743 4.646789 5.327628 4.838968 23 O 5.300396 4.682239 3.206247 4.628746 5.720122 6 7 8 9 10 6 H 0.000000 7 H 2.895473 0.000000 8 H 2.306372 1.804683 0.000000 9 C 3.444508 3.369062 3.933714 0.000000 10 H 3.706574 3.504532 4.433921 1.121759 0.000000 11 C 3.924752 2.735402 3.447985 1.551028 2.220565 12 H 4.336422 2.477409 3.723173 2.218500 2.366036 13 H 4.214714 2.540539 2.538605 3.503271 4.234738 14 H 2.501350 4.226114 4.134195 2.199483 2.526963 15 C 3.318713 3.431754 2.690160 2.858379 3.888147 16 H 4.188568 4.219758 3.243492 3.877946 4.936679 17 C 2.790023 3.866074 3.194327 2.466683 3.445945 18 H 3.368234 4.907039 4.054284 3.301395 4.239131 19 C 5.254776 4.162249 4.696855 2.417603 3.157681 20 C 4.714745 4.795245 5.211958 1.513693 2.151083 21 O 5.597965 5.118413 5.553715 2.403248 3.113504 22 O 5.368084 5.873817 6.206103 2.511072 2.885690 23 O 6.257792 4.847775 5.343854 3.630304 4.323277 11 12 13 14 15 11 C 0.000000 12 H 1.120817 0.000000 13 H 2.188442 2.529750 0.000000 14 H 3.505290 4.197446 4.815560 0.000000 15 C 2.479112 3.450260 2.190589 3.356097 0.000000 16 H 3.327733 4.265652 2.476255 4.332803 1.093452 17 C 2.869809 3.876474 3.358507 2.185108 1.346638 18 H 3.885964 4.924165 4.336574 2.467367 2.177321 19 C 1.514970 2.162723 2.814680 4.396012 3.006894 20 C 2.415354 3.185685 4.340399 2.869163 3.437007 21 O 2.402265 3.142534 4.030036 4.103148 3.532615 22 O 3.628076 4.353626 5.517468 3.113119 4.358012 23 O 2.512000 2.895765 3.044465 5.578081 3.681099 16 17 18 19 20 16 H 0.000000 17 C 2.177752 0.000000 18 H 2.633175 1.093698 0.000000 19 C 3.520819 3.497254 4.301450 0.000000 20 C 4.238115 2.974599 3.468902 2.286711 0.000000 21 O 4.079589 3.556806 4.099832 1.397716 1.399527 22 O 5.098988 3.632383 3.808166 3.406978 1.221571 23 O 3.889627 4.434326 5.188844 1.221782 3.408330 21 22 23 21 O 0.000000 22 O 2.223136 0.000000 23 O 2.223263 4.425426 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 2.351299 0.727079 -0.626336 2 6 0 1.092511 1.293991 0.053424 3 6 0 1.059617 -1.287881 0.126933 4 6 0 2.361568 -0.796920 -0.531245 5 1 0 2.361203 1.044767 -1.699790 6 1 0 3.262584 1.154146 -0.140695 7 1 0 2.471814 -1.250234 -1.546897 8 1 0 3.226081 -1.140476 0.088925 9 6 0 -0.104364 0.773180 -0.759697 10 1 0 -0.048290 1.171164 -1.806982 11 6 0 -0.100067 -0.777763 -0.744011 12 1 0 0.005962 -1.194087 -1.779222 13 1 0 1.025807 -2.402191 0.195629 14 1 0 1.109752 2.410888 0.065867 15 6 0 0.981933 -0.629313 1.481575 16 1 0 0.936061 -1.245849 2.383471 17 6 0 1.006829 0.716507 1.441794 18 1 0 0.958536 1.386068 2.305237 19 6 0 -1.462357 -1.144759 -0.192094 20 6 0 -1.452003 1.141881 -0.177292 21 8 0 -2.209463 -0.001005 0.103320 22 8 0 -1.996922 2.211304 0.049937 23 8 0 -2.008527 -2.214076 0.033762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3033470 0.8783393 0.6572988 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6805271546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005802 0.001969 -0.001556 Ang= -0.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007633 -0.002514 0.002383 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159802294900 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001551342 0.001267360 -0.000081477 2 6 0.000523501 0.003212470 0.001563519 3 6 0.001957637 -0.003230269 0.002112677 4 6 0.002937280 0.000285745 0.000010777 5 1 -0.000220286 -0.000501998 -0.000118107 6 1 0.000340363 -0.000168422 0.001031282 7 1 0.000211614 0.000518081 -0.000732547 8 1 -0.000741974 0.000075474 0.000651256 9 6 0.000578631 0.001410651 0.001334399 10 1 0.000090023 0.000273599 0.000240271 11 6 0.001714819 -0.000312120 0.001116615 12 1 0.000724542 0.000312281 -0.000290175 13 1 -0.000581036 0.000268332 0.000343302 14 1 0.000473158 -0.000223251 -0.000632160 15 6 -0.001630558 -0.003538895 -0.003523999 16 1 0.000425008 0.000151527 -0.000558765 17 6 -0.002126101 0.003166461 -0.003042611 18 1 -0.000648410 -0.000126509 0.000036536 19 6 -0.001759375 0.001649667 0.002111651 20 6 0.000615104 -0.002010754 -0.000969627 21 8 -0.000890829 -0.001071192 -0.000124867 22 8 -0.002995152 0.003361758 0.000440227 23 8 -0.000549299 -0.004769994 -0.000918176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769994 RMS 0.001581622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798255 RMS 0.001004068 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 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00487 0.00641 0.00718 0.00897 Eigenvalues --- 0.01211 0.01853 0.02094 0.02863 0.03147 Eigenvalues --- 0.03250 0.03694 0.04325 0.04473 0.04759 Eigenvalues --- 0.04841 0.04959 0.04975 0.05125 0.05518 Eigenvalues --- 0.05665 0.06376 0.07462 0.07781 0.07992 Eigenvalues --- 0.08126 0.08278 0.08751 0.09472 0.10541 Eigenvalues --- 0.12284 0.15748 0.15994 0.16346 0.18651 Eigenvalues --- 0.20900 0.22281 0.24118 0.24961 0.25330 Eigenvalues --- 0.25698 0.26308 0.27020 0.28245 0.29445 Eigenvalues --- 0.30190 0.30711 0.35394 0.36699 0.36807 Eigenvalues --- 0.37181 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37976 0.43024 Eigenvalues --- 0.55424 0.80236 0.91350 RFO step: Lambda=-6.90985010D-04 EMin= 2.86047721D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.02439773 RMS(Int)= 0.00036313 Iteration 2 RMS(Cart)= 0.00044815 RMS(Int)= 0.00009800 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90797 -0.00213 0.00000 -0.00239 -0.00238 2.90559 R2 2.88561 -0.00116 0.00000 0.00318 0.00319 2.88880 R3 2.11559 0.00035 0.00000 0.00002 0.00002 2.11561 R4 2.11166 0.00068 0.00000 0.00251 0.00251 2.11417 R5 2.90608 -0.00251 0.00000 -0.00143 -0.00147 2.90461 R6 2.11101 0.00035 0.00000 0.00138 0.00138 2.11239 R7 2.84616 -0.00358 0.00000 -0.00565 -0.00564 2.84052 R8 2.90878 -0.00280 0.00000 -0.00215 -0.00214 2.90663 R9 2.90528 -0.00178 0.00000 -0.00219 -0.00221 2.90307 R10 2.11071 0.00043 0.00000 0.00141 0.00141 2.11212 R11 2.85017 -0.00450 0.00000 -0.01002 -0.00998 2.84019 R12 2.11210 0.00060 0.00000 0.00283 0.00283 2.11493 R13 2.11280 0.00096 0.00000 0.00229 0.00229 2.11509 R14 2.11982 -0.00035 0.00000 -0.00110 -0.00110 2.11871 R15 2.93102 -0.00246 0.00000 -0.00681 -0.00702 2.92400 R16 2.86047 -0.00271 0.00000 -0.00779 -0.00784 2.85263 R17 2.11804 -0.00009 0.00000 -0.00159 -0.00159 2.11645 R18 2.86288 -0.00356 0.00000 -0.01123 -0.01124 2.85164 R19 2.06632 -0.00025 0.00000 -0.00039 -0.00039 2.06593 R20 2.54478 -0.00416 0.00000 -0.00618 -0.00611 2.53867 R21 2.06679 -0.00025 0.00000 -0.00036 -0.00036 2.06643 R22 2.64130 -0.00115 0.00000 -0.00241 -0.00230 2.63900 R23 2.30883 -0.00480 0.00000 -0.00466 -0.00466 2.30417 R24 2.64472 -0.00216 0.00000 -0.00601 -0.00592 2.63880 R25 2.30843 -0.00448 0.00000 -0.00410 -0.00410 2.30434 A1 1.92375 -0.00035 0.00000 -0.00383 -0.00423 1.91952 A2 1.90314 -0.00003 0.00000 0.00342 0.00356 1.90669 A3 1.91168 -0.00010 0.00000 -0.00687 -0.00677 1.90491 A4 1.92076 0.00034 0.00000 0.00582 0.00594 1.92670 A5 1.92718 0.00011 0.00000 -0.00012 -0.00005 1.92713 A6 1.87659 0.00004 0.00000 0.00172 0.00166 1.87825 A7 1.85284 0.00056 0.00000 0.00679 0.00674 1.85958 A8 1.93974 -0.00006 0.00000 0.00229 0.00238 1.94212 A9 1.88860 -0.00049 0.00000 -0.00992 -0.01002 1.87859 A10 1.93532 -0.00038 0.00000 -0.00627 -0.00625 1.92908 A11 1.88944 -0.00016 0.00000 0.00480 0.00481 1.89425 A12 1.95408 0.00053 0.00000 0.00249 0.00252 1.95660 A13 1.86497 0.00046 0.00000 0.00022 0.00010 1.86508 A14 1.94992 -0.00035 0.00000 -0.00427 -0.00418 1.94575 A15 1.86329 -0.00011 0.00000 0.00641 0.00638 1.86967 A16 1.92094 0.00017 0.00000 0.00324 0.00328 1.92421 A17 1.90189 -0.00037 0.00000 -0.00419 -0.00417 1.89771 A18 1.95932 0.00021 0.00000 -0.00136 -0.00135 1.95796 A19 1.91694 -0.00031 0.00000 0.00216 0.00176 1.91870 A20 1.92716 0.00039 0.00000 0.00068 0.00081 1.92796 A21 1.92455 -0.00003 0.00000 0.00039 0.00048 1.92503 A22 1.92051 -0.00012 0.00000 -0.00596 -0.00585 1.91466 A23 1.89529 0.00004 0.00000 0.00265 0.00277 1.89806 A24 1.87880 0.00003 0.00000 0.00005 -0.00001 1.87879 A25 1.91196 0.00035 0.00000 0.00127 0.00131 1.91327 A26 1.90831 -0.00023 0.00000 0.00305 0.00285 1.91117 A27 1.98994 -0.00033 0.00000 -0.00863 -0.00849 1.98145 A28 1.94343 0.00011 0.00000 0.00070 0.00073 1.94416 A29 1.89368 -0.00017 0.00000 0.00317 0.00314 1.89682 A30 1.81537 0.00026 0.00000 0.00040 0.00040 1.81577 A31 1.91729 -0.00005 0.00000 -0.00226 -0.00245 1.91485 A32 1.90565 0.00039 0.00000 0.00805 0.00809 1.91374 A33 1.97309 -0.00022 0.00000 0.00118 0.00131 1.97440 A34 1.94158 0.00004 0.00000 0.00069 0.00071 1.94229 A35 1.81669 -0.00006 0.00000 0.00015 0.00017 1.81686 A36 1.90876 -0.00013 0.00000 -0.00832 -0.00835 1.90041 A37 2.09068 -0.00052 0.00000 -0.00082 -0.00084 2.08983 A38 1.99204 0.00066 0.00000 0.00127 0.00117 1.99321 A39 2.20017 -0.00014 0.00000 -0.00003 -0.00006 2.20012 A40 1.99487 0.00042 0.00000 0.00054 0.00042 1.99529 A41 2.08924 -0.00031 0.00000 0.00051 0.00052 2.08976 A42 2.19900 -0.00011 0.00000 -0.00087 -0.00086 2.19813 A43 1.93844 0.00032 0.00000 0.00187 0.00157 1.94001 A44 2.32038 0.00023 0.00000 -0.00007 -0.00041 2.31997 A45 2.02436 -0.00055 0.00000 -0.00181 -0.00214 2.02222 A46 1.93916 -0.00001 0.00000 0.00148 0.00117 1.94033 A47 2.32123 0.00053 0.00000 0.00002 -0.00024 2.32099 A48 2.02215 -0.00050 0.00000 -0.00003 -0.00030 2.02185 A49 1.91407 -0.00050 0.00000 -0.00283 -0.00266 1.91141 D1 -1.11583 -0.00006 0.00000 0.03220 0.03226 -1.08358 D2 3.06138 0.00008 0.00000 0.03429 0.03428 3.09566 D3 0.90909 -0.00020 0.00000 0.03642 0.03637 0.94546 D4 0.99444 0.00012 -0.00001 0.03918 0.03920 1.03364 D5 -1.11153 0.00027 -0.00001 0.04127 0.04122 -1.07031 D6 3.01936 -0.00002 -0.00001 0.04340 0.04332 3.06268 D7 3.04363 0.00009 -0.00001 0.03930 0.03937 3.08299 D8 0.93766 0.00024 -0.00001 0.04139 0.04139 0.97904 D9 -1.21463 -0.00005 -0.00001 0.04351 0.04348 -1.17115 D10 0.06969 -0.00022 0.00001 -0.04806 -0.04803 0.02166 D11 2.19075 -0.00032 0.00001 -0.05365 -0.05366 2.13709 D12 -2.01836 -0.00006 0.00001 -0.05292 -0.05287 -2.07123 D13 -2.03000 -0.00017 0.00001 -0.05359 -0.05354 -2.08354 D14 0.09106 -0.00027 0.00001 -0.05918 -0.05917 0.03189 D15 2.16514 -0.00001 0.00001 -0.05846 -0.05838 2.10676 D16 2.18420 -0.00050 0.00001 -0.05925 -0.05927 2.12492 D17 -1.97793 -0.00060 0.00001 -0.06484 -0.06490 -2.04283 D18 0.09615 -0.00034 0.00001 -0.06412 -0.06411 0.03203 D19 -1.09360 -0.00003 0.00000 0.01672 0.01667 -1.07693 D20 1.04056 0.00019 0.00000 0.02036 0.02026 1.06083 D21 3.06395 0.00015 0.00000 0.01765 0.01751 3.08146 D22 1.01522 0.00003 0.00000 0.02014 0.02016 1.03538 D23 -3.13380 0.00024 0.00000 0.02378 0.02375 -3.11005 D24 -1.11041 0.00021 0.00000 0.02107 0.02100 -1.08941 D25 -3.11796 0.00034 0.00000 0.02245 0.02251 -3.09546 D26 -0.98380 0.00055 0.00000 0.02608 0.02610 -0.95770 D27 1.03959 0.00052 0.00000 0.02337 0.02335 1.06294 D28 -0.99890 -0.00027 0.00000 -0.00598 -0.00590 -1.00480 D29 2.15570 -0.00030 0.00000 -0.01960 -0.01954 2.13616 D30 1.00208 0.00005 0.00000 -0.00066 -0.00072 1.00136 D31 -2.12651 0.00002 0.00000 -0.01428 -0.01435 -2.14086 D32 3.14069 -0.00019 0.00000 -0.00363 -0.00362 3.13707 D33 0.01210 -0.00023 0.00000 -0.01725 -0.01725 -0.00515 D34 1.02169 0.00004 0.00000 0.03099 0.03098 1.05267 D35 -1.10334 -0.00016 0.00000 0.03262 0.03262 -1.07071 D36 3.12752 -0.00016 0.00000 0.03441 0.03435 -3.12131 D37 3.12365 0.00033 0.00000 0.03260 0.03261 -3.12693 D38 0.99862 0.00013 0.00000 0.03423 0.03426 1.03288 D39 -1.05372 0.00014 0.00000 0.03602 0.03599 -1.01773 D40 -1.01136 0.00030 0.00000 0.03258 0.03262 -0.97874 D41 -3.13639 0.00010 0.00000 0.03420 0.03427 -3.10212 D42 1.09447 0.00010 0.00000 0.03599 0.03600 1.13046 D43 -1.08614 -0.00018 0.00000 0.01867 0.01878 -1.06736 D44 1.04743 0.00009 0.00000 0.02329 0.02333 1.07076 D45 -3.10685 0.00006 0.00000 0.01924 0.01935 -3.08750 D46 3.07665 -0.00013 0.00000 0.02184 0.02188 3.09853 D47 -1.07297 0.00014 0.00000 0.02646 0.02644 -1.04653 D48 1.05594 0.00011 0.00000 0.02240 0.02246 1.07839 D49 0.92112 -0.00026 0.00000 0.02421 0.02421 0.94533 D50 3.05468 0.00001 0.00000 0.02883 0.02877 3.08345 D51 -1.09960 -0.00002 0.00000 0.02477 0.02479 -1.07481 D52 -2.10732 0.00010 0.00000 -0.01563 -0.01572 -2.12303 D53 1.00975 0.00032 0.00000 0.00170 0.00160 1.01135 D54 2.16753 -0.00019 0.00000 -0.01716 -0.01708 2.15044 D55 -0.99859 0.00003 0.00000 0.00016 0.00024 -0.99835 D56 0.03501 -0.00029 0.00000 -0.01743 -0.01743 0.01758 D57 -3.13111 -0.00007 0.00000 -0.00011 -0.00011 -3.13122 D58 0.04270 -0.00013 0.00000 -0.03392 -0.03392 0.00878 D59 -2.06938 -0.00061 0.00001 -0.04298 -0.04292 -2.11231 D60 2.16011 -0.00044 0.00000 -0.03360 -0.03353 2.12658 D61 2.15789 0.00023 0.00000 -0.02983 -0.02988 2.12801 D62 0.04581 -0.00026 0.00001 -0.03889 -0.03888 0.00692 D63 -2.00788 -0.00009 0.00000 -0.02951 -0.02949 -2.03738 D64 -2.08921 0.00023 0.00000 -0.02555 -0.02561 -2.11482 D65 2.08190 -0.00026 0.00000 -0.03461 -0.03462 2.04728 D66 0.02820 -0.00008 0.00000 -0.02523 -0.02522 0.00298 D67 -2.12054 0.00028 -0.00001 0.02583 0.02596 -2.09458 D68 1.06241 0.00000 0.00001 -0.02112 -0.02101 1.04140 D69 2.02696 0.00017 -0.00001 0.02770 0.02771 2.05467 D70 -1.07328 -0.00011 0.00000 -0.01925 -0.01925 -1.09253 D71 -0.04357 -0.00001 -0.00001 0.02521 0.02519 -0.01838 D72 3.13938 -0.00029 0.00001 -0.02174 -0.02178 3.11760 D73 2.07422 -0.00005 0.00000 0.01672 0.01660 2.09082 D74 -1.06778 -0.00058 -0.00001 -0.03372 -0.03384 -1.10162 D75 -0.00557 0.00016 0.00000 0.01873 0.01875 0.01318 D76 3.13560 -0.00037 -0.00001 -0.03171 -0.03168 3.10392 D77 -2.08181 0.00021 0.00000 0.02185 0.02183 -2.05997 D78 1.05937 -0.00031 -0.00001 -0.02859 -0.02860 1.03077 D79 0.01067 0.00011 0.00000 -0.00993 -0.00994 0.00074 D80 3.13831 0.00015 0.00000 0.00471 0.00470 -3.14018 D81 3.12593 0.00035 0.00000 0.00866 0.00866 3.13459 D82 -0.02962 0.00038 0.00000 0.02330 0.02329 -0.00633 D83 -0.02205 -0.00017 -0.00001 -0.00337 -0.00342 -0.02547 D84 3.11988 0.00026 0.00001 0.03770 0.03761 -3.12569 D85 0.04196 0.00010 0.00001 -0.01442 -0.01438 0.02758 D86 -3.13324 0.00035 0.00000 0.02373 0.02379 -3.10945 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.105415 0.001800 NO RMS Displacement 0.024406 0.001200 NO Predicted change in Energy=-3.746484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280044 -0.152368 -0.177956 2 6 0 1.811610 -0.224613 -0.062978 3 6 0 1.037021 2.233375 0.024945 4 6 0 -0.180979 1.303436 -0.107399 5 1 0 -0.039681 -0.616348 -1.145350 6 1 0 -0.178581 -0.747584 0.650915 7 1 0 -0.764450 1.573929 -1.023335 8 1 0 -0.848598 1.456788 0.777757 9 6 0 2.377756 0.536954 -1.272118 10 1 0 2.051108 0.034902 -2.219893 11 6 0 1.905965 2.009737 -1.222032 12 1 0 1.324693 2.281877 -2.139859 13 1 0 0.728034 3.305280 0.093964 14 1 0 2.168958 -1.283783 -0.064482 15 6 0 1.806285 1.785441 1.235934 16 1 0 1.984314 2.486896 2.055353 17 6 0 2.209127 0.504687 1.189829 18 1 0 2.778010 -0.017530 1.964055 19 6 0 3.187744 2.805838 -1.201739 20 6 0 3.884125 0.634837 -1.271208 21 8 0 4.302980 1.966783 -1.251183 22 8 0 4.771586 -0.201401 -1.279211 23 8 0 3.422112 4.002409 -1.197416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537574 0.000000 3 C 2.511166 2.578648 0.000000 4 C 1.528688 2.511437 1.538124 0.000000 5 H 1.119532 2.179969 3.263403 2.186979 0.000000 6 H 1.118769 2.178073 3.279579 2.186716 1.806401 7 H 2.187633 3.285289 2.186105 1.119171 2.310302 8 H 2.185544 3.257399 2.173792 1.119255 2.941187 9 C 2.464296 1.537051 2.521465 2.913964 2.681451 10 H 2.709474 2.185632 3.301659 3.324759 2.439297 11 C 2.899727 2.518855 1.536239 2.469130 3.269211 12 H 3.296348 3.291355 2.184373 2.712064 3.354143 13 H 3.497137 3.695797 1.117683 2.207766 4.183832 14 H 2.204761 1.117828 3.695900 3.495389 2.547907 15 C 2.843168 2.393224 1.502966 2.446649 3.853141 16 H 3.854598 3.445205 2.254816 3.281245 4.896038 17 C 2.454368 1.503139 2.391474 2.834326 3.430295 18 H 3.293361 2.255144 3.443510 3.845970 4.238675 19 C 4.272451 3.517692 2.541274 3.847478 4.704339 20 C 3.847635 2.548292 3.513024 4.280952 4.120384 21 O 4.671898 3.524340 3.516541 4.674843 5.053956 22 O 4.624837 3.200190 4.644990 5.307125 4.830982 23 O 5.307925 4.663517 3.211278 4.631939 5.772317 6 7 8 9 10 6 H 0.000000 7 H 2.921605 0.000000 8 H 2.307437 1.806858 0.000000 9 C 3.447166 3.318232 3.931595 0.000000 10 H 3.718244 3.424576 4.406354 1.121175 0.000000 11 C 3.931422 2.713028 3.448554 1.547315 2.217378 12 H 4.384733 2.472313 3.730476 2.215101 2.362834 13 H 4.190208 2.544296 2.523938 3.500198 4.218984 14 H 2.512020 4.206043 4.162420 2.194781 2.529548 15 C 3.270804 3.428952 2.714101 2.859304 3.881631 16 H 4.136716 4.227001 3.273953 3.876742 4.928941 17 C 2.749502 3.857918 3.228929 2.467926 3.445558 18 H 3.316435 4.899618 4.090623 3.307638 4.246946 19 C 5.233667 4.143580 4.693654 2.410159 3.163331 20 C 4.702257 4.748956 5.222310 1.509546 2.149389 21 O 5.574060 5.087739 5.560166 2.398194 3.121135 22 O 5.341147 5.819360 6.210247 2.505123 2.888203 23 O 6.240493 4.843048 5.349809 3.620171 4.320442 11 12 13 14 15 11 C 0.000000 12 H 1.119975 0.000000 13 H 2.190388 2.528502 0.000000 14 H 3.500909 4.211164 4.812573 0.000000 15 C 2.470191 3.445919 2.185550 3.353021 0.000000 16 H 3.312865 4.251699 2.468813 4.329644 1.093243 17 C 2.859048 3.876526 3.352294 2.184842 1.343405 18 H 3.875748 4.923567 4.329053 2.467651 2.173733 19 C 1.509021 2.150712 2.824616 4.365349 2.981926 20 C 2.409541 3.165121 4.353833 2.842374 3.453558 21 O 2.397577 3.123976 4.047373 4.065524 3.528756 22 O 3.619970 4.334565 5.525642 3.069330 4.366520 23 O 2.504007 2.871863 3.067851 5.549573 3.667019 16 17 18 19 20 16 H 0.000000 17 C 2.174586 0.000000 18 H 2.628771 1.093510 0.000000 19 C 3.486920 3.460142 4.261635 0.000000 20 C 4.255045 2.979808 3.480804 2.281012 0.000000 21 O 4.071843 3.532772 4.074406 1.396500 1.396395 22 O 5.110297 3.627797 3.811420 3.399712 1.219403 23 O 3.865818 4.405034 5.154578 1.219315 3.399918 21 22 23 21 O 0.000000 22 O 2.218422 0.000000 23 O 2.218692 4.415856 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 2.355226 0.747763 -0.593195 2 6 0 1.079184 1.287951 0.073175 3 6 0 1.065578 -1.290457 0.105677 4 6 0 2.356201 -0.780512 -0.557705 5 1 0 2.402657 1.113437 -1.650260 6 1 0 3.249182 1.151206 -0.054938 7 1 0 2.437465 -1.195911 -1.593748 8 1 0 3.233723 -1.154700 0.027675 9 6 0 -0.103295 0.768991 -0.760462 10 1 0 -0.031069 1.168230 -1.805653 11 6 0 -0.105721 -0.778257 -0.746227 12 1 0 -0.027590 -1.194493 -1.783043 13 1 0 1.046137 -2.406705 0.158857 14 1 0 1.078302 2.405419 0.101510 15 6 0 0.986684 -0.656077 1.465913 16 1 0 0.936723 -1.287738 2.356806 17 6 0 0.994331 0.687193 1.448426 18 1 0 0.946015 1.340809 2.323763 19 6 0 -1.455494 -1.138491 -0.175710 20 6 0 -1.451060 1.142456 -0.192323 21 8 0 -2.203390 0.005649 0.110309 22 8 0 -1.984481 2.212361 0.047908 23 8 0 -2.012297 -2.203375 0.030985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3085167 0.8818142 0.6596878 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2290379584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004632 0.000173 0.000194 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160053011672 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506419 0.001747702 -0.000416234 2 6 0.000174008 0.000375106 0.000249676 3 6 -0.000875275 -0.000717472 0.000090312 4 6 0.001255376 -0.000842160 -0.000332571 5 1 -0.000239996 0.000108465 0.000132022 6 1 0.000132342 0.000237749 0.000238520 7 1 0.000383954 -0.000044469 0.000038821 8 1 -0.000087447 -0.000159537 -0.000061749 9 6 -0.001602347 -0.001093141 -0.000359794 10 1 -0.000338092 -0.000084462 -0.000013846 11 6 -0.001880888 -0.000506174 0.001781112 12 1 -0.000517574 0.000364274 -0.000571543 13 1 -0.000370695 0.000178199 -0.000053205 14 1 0.000158864 -0.000108604 -0.000325622 15 6 -0.000130884 0.000336856 -0.000529451 16 1 0.000070254 0.000223876 0.000139609 17 6 -0.000012498 -0.000659750 -0.000328475 18 1 -0.000084956 -0.000279034 0.000093116 19 6 -0.000247736 0.001513158 -0.002652304 20 6 0.000387979 -0.001935016 0.003471502 21 8 0.001595673 0.000627550 -0.000324518 22 8 0.001165827 -0.000866408 -0.001340692 23 8 0.000557692 0.001583289 0.001075312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471502 RMS 0.000910575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257355 RMS 0.000496907 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -2.51D-04 DEPred=-3.75D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.0182D+00 8.8021D-01 Trust test= 6.69D-01 RLast= 2.93D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00598 0.00666 0.00893 0.00933 Eigenvalues --- 0.01177 0.01849 0.02083 0.02869 0.03138 Eigenvalues --- 0.03264 0.03697 0.04283 0.04485 0.04757 Eigenvalues --- 0.04849 0.04968 0.04974 0.05130 0.05498 Eigenvalues --- 0.05662 0.06430 0.07489 0.07800 0.07951 Eigenvalues --- 0.08071 0.08297 0.08805 0.09462 0.10532 Eigenvalues --- 0.12296 0.15757 0.16001 0.16309 0.18588 Eigenvalues --- 0.20620 0.22304 0.24144 0.24954 0.25527 Eigenvalues --- 0.25827 0.26306 0.26767 0.28299 0.29291 Eigenvalues --- 0.30355 0.32505 0.35149 0.36766 0.37130 Eigenvalues --- 0.37181 0.37208 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37511 0.40320 0.41906 Eigenvalues --- 0.53709 0.80232 0.94534 RFO step: Lambda=-3.50135908D-04 EMin= 2.28858504D-03 Quartic linear search produced a step of -0.21646. Iteration 1 RMS(Cart)= 0.01703864 RMS(Int)= 0.00034795 Iteration 2 RMS(Cart)= 0.00031440 RMS(Int)= 0.00011873 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90559 -0.00067 0.00052 -0.00481 -0.00431 2.90129 R2 2.88880 -0.00154 -0.00069 -0.00539 -0.00611 2.88269 R3 2.11561 -0.00009 0.00000 0.00075 0.00074 2.11635 R4 2.11417 0.00000 -0.00054 0.00260 0.00206 2.11623 R5 2.90461 -0.00113 0.00032 -0.00667 -0.00635 2.89826 R6 2.11239 0.00015 -0.00030 0.00202 0.00172 2.11411 R7 2.84052 -0.00052 0.00122 -0.00907 -0.00785 2.83267 R8 2.90663 -0.00124 0.00046 -0.00842 -0.00796 2.89867 R9 2.90307 -0.00041 0.00048 -0.00358 -0.00309 2.89998 R10 2.11212 0.00027 -0.00031 0.00231 0.00200 2.11412 R11 2.84019 -0.00006 0.00216 -0.01019 -0.00803 2.83217 R12 2.11493 -0.00024 -0.00061 0.00229 0.00168 2.11661 R13 2.11509 -0.00002 -0.00049 0.00234 0.00185 2.11693 R14 2.11871 0.00015 0.00024 0.00046 0.00069 2.11941 R15 2.92400 0.00134 0.00152 -0.00121 0.00034 2.92434 R16 2.85263 0.00173 0.00170 -0.00147 0.00024 2.85287 R17 2.11645 0.00083 0.00034 0.00179 0.00214 2.11858 R18 2.85164 0.00226 0.00243 -0.00247 -0.00005 2.85159 R19 2.06593 0.00026 0.00009 0.00054 0.00062 2.06655 R20 2.53867 0.00074 0.00132 -0.00424 -0.00291 2.53576 R21 2.06643 0.00015 0.00008 0.00033 0.00041 2.06685 R22 2.63900 0.00197 0.00050 0.00060 0.00109 2.64009 R23 2.30417 0.00166 0.00101 -0.00295 -0.00194 2.30223 R24 2.63880 0.00208 0.00128 -0.00144 -0.00015 2.63865 R25 2.30434 0.00145 0.00089 -0.00283 -0.00194 2.30240 A1 1.91952 0.00052 0.00092 -0.00079 0.00010 1.91961 A2 1.90669 0.00001 -0.00077 0.00524 0.00446 1.91116 A3 1.90491 -0.00019 0.00147 -0.00733 -0.00586 1.89906 A4 1.92670 -0.00026 -0.00129 0.00335 0.00206 1.92876 A5 1.92713 -0.00025 0.00001 -0.00284 -0.00284 1.92429 A6 1.87825 0.00015 -0.00036 0.00241 0.00206 1.88030 A7 1.85958 -0.00046 -0.00146 0.00367 0.00222 1.86180 A8 1.94212 0.00031 -0.00052 0.00391 0.00340 1.94552 A9 1.87859 -0.00014 0.00217 -0.00937 -0.00720 1.87139 A10 1.92908 -0.00016 0.00135 -0.00577 -0.00443 1.92464 A11 1.89425 0.00042 -0.00104 0.00380 0.00276 1.89702 A12 1.95660 0.00001 -0.00055 0.00372 0.00318 1.95978 A13 1.86508 -0.00026 -0.00002 -0.00516 -0.00514 1.85994 A14 1.94575 0.00006 0.00090 -0.00451 -0.00361 1.94213 A15 1.86967 -0.00003 -0.00138 0.00641 0.00499 1.87466 A16 1.92421 0.00002 -0.00071 0.00433 0.00358 1.92780 A17 1.89771 0.00011 0.00090 -0.00291 -0.00199 1.89572 A18 1.95796 0.00008 0.00029 0.00153 0.00184 1.95981 A19 1.91870 0.00029 -0.00038 0.00277 0.00237 1.92107 A20 1.92796 -0.00002 -0.00017 -0.00068 -0.00085 1.92711 A21 1.92503 -0.00024 -0.00010 -0.00017 -0.00028 1.92475 A22 1.91466 -0.00016 0.00127 -0.00689 -0.00560 1.90906 A23 1.89806 0.00001 -0.00060 0.00358 0.00298 1.90104 A24 1.87879 0.00011 0.00000 0.00136 0.00136 1.88015 A25 1.91327 0.00000 -0.00028 0.00010 -0.00016 1.91311 A26 1.91117 0.00001 -0.00062 0.00253 0.00193 1.91310 A27 1.98145 -0.00043 0.00184 -0.00989 -0.00814 1.97331 A28 1.94416 -0.00021 -0.00016 0.00011 -0.00010 1.94406 A29 1.89682 0.00016 -0.00068 0.00590 0.00520 1.90202 A30 1.81577 0.00048 -0.00009 0.00128 0.00131 1.81708 A31 1.91485 -0.00031 0.00053 -0.00284 -0.00231 1.91253 A32 1.91374 -0.00008 -0.00175 0.00324 0.00152 1.91526 A33 1.97440 0.00038 -0.00028 0.00577 0.00540 1.97980 A34 1.94229 0.00013 -0.00015 0.00222 0.00205 1.94434 A35 1.81686 0.00013 -0.00004 -0.00021 -0.00013 1.81673 A36 1.90041 -0.00024 0.00181 -0.00835 -0.00656 1.89385 A37 2.08983 -0.00006 0.00018 -0.00219 -0.00199 2.08784 A38 1.99321 0.00000 -0.00025 0.00217 0.00191 1.99512 A39 2.20012 0.00005 0.00001 0.00007 0.00010 2.20021 A40 1.99529 -0.00019 -0.00009 0.00032 0.00022 1.99551 A41 2.08976 -0.00009 -0.00011 -0.00120 -0.00131 2.08845 A42 2.19813 0.00028 0.00019 0.00088 0.00107 2.19920 A43 1.94001 -0.00051 -0.00034 -0.00060 -0.00121 1.93881 A44 2.31997 0.00055 0.00009 0.00403 0.00348 2.32345 A45 2.02222 -0.00001 0.00046 -0.00123 -0.00140 2.02082 A46 1.94033 -0.00055 -0.00025 -0.00149 -0.00203 1.93830 A47 2.32099 0.00046 0.00005 0.00257 0.00192 2.32291 A48 2.02185 0.00009 0.00006 -0.00082 -0.00145 2.02040 A49 1.91141 0.00045 0.00058 0.00096 0.00192 1.91333 D1 -1.08358 -0.00018 -0.00698 0.02477 0.01777 -1.06581 D2 3.09566 0.00012 -0.00742 0.02724 0.01982 3.11547 D3 0.94546 0.00000 -0.00787 0.02643 0.01855 0.96401 D4 1.03364 -0.00016 -0.00849 0.03175 0.02325 1.05689 D5 -1.07031 0.00014 -0.00892 0.03422 0.02530 -1.04501 D6 3.06268 0.00002 -0.00938 0.03341 0.02404 3.08671 D7 3.08299 -0.00008 -0.00852 0.03344 0.02490 3.10790 D8 0.97904 0.00022 -0.00896 0.03591 0.02695 1.00600 D9 -1.17115 0.00010 -0.00941 0.03510 0.02569 -1.14546 D10 0.02166 0.00001 0.01040 -0.03609 -0.02571 -0.00405 D11 2.13709 -0.00001 0.01162 -0.04332 -0.03172 2.10537 D12 -2.07123 -0.00004 0.01144 -0.04218 -0.03074 -2.10197 D13 -2.08354 -0.00017 0.01159 -0.04425 -0.03268 -2.11622 D14 0.03189 -0.00019 0.01281 -0.05149 -0.03868 -0.00679 D15 2.10676 -0.00022 0.01264 -0.05035 -0.03771 2.06905 D16 2.12492 -0.00004 0.01283 -0.04756 -0.03474 2.09019 D17 -2.04283 -0.00006 0.01405 -0.05479 -0.04074 -2.08358 D18 0.03203 -0.00009 0.01388 -0.05365 -0.03977 -0.00774 D19 -1.07693 0.00000 -0.00361 0.00515 0.00155 -1.07538 D20 1.06083 -0.00025 -0.00439 0.00699 0.00258 1.06341 D21 3.08146 0.00009 -0.00379 0.00428 0.00056 3.08203 D22 1.03538 0.00001 -0.00436 0.00885 0.00449 1.03987 D23 -3.11005 -0.00025 -0.00514 0.01070 0.00552 -3.10453 D24 -1.08941 0.00010 -0.00455 0.00798 0.00350 -1.08591 D25 -3.09546 0.00020 -0.00487 0.01230 0.00743 -3.08802 D26 -0.95770 -0.00006 -0.00565 0.01414 0.00846 -0.94924 D27 1.06294 0.00029 -0.00505 0.01143 0.00644 1.06938 D28 -1.00480 0.00042 0.00128 -0.00587 -0.00457 -1.00937 D29 2.13616 0.00026 0.00423 -0.01470 -0.01046 2.12570 D30 1.00136 0.00002 0.00016 -0.00450 -0.00431 0.99705 D31 -2.14086 -0.00014 0.00311 -0.01333 -0.01020 -2.15106 D32 3.13707 0.00011 0.00078 -0.00671 -0.00591 3.13117 D33 -0.00515 -0.00005 0.00373 -0.01554 -0.01180 -0.01695 D34 1.05267 0.00015 -0.00671 0.02544 0.01873 1.07140 D35 -1.07071 0.00009 -0.00706 0.02896 0.02189 -1.04882 D36 -3.12131 0.00004 -0.00744 0.02916 0.02172 -3.09959 D37 -3.12693 0.00005 -0.00706 0.02482 0.01777 -3.10916 D38 1.03288 -0.00001 -0.00742 0.02834 0.02093 1.05381 D39 -1.01773 -0.00006 -0.00779 0.02855 0.02076 -0.99696 D40 -0.97874 0.00017 -0.00706 0.02821 0.02114 -0.95760 D41 -3.10212 0.00011 -0.00742 0.03173 0.02430 -3.07782 D42 1.13046 0.00006 -0.00779 0.03193 0.02413 1.15459 D43 -1.06736 0.00014 -0.00406 0.00742 0.00338 -1.06398 D44 1.07076 0.00005 -0.00505 0.01046 0.00541 1.07618 D45 -3.08750 -0.00005 -0.00419 0.00603 0.00178 -3.08572 D46 3.09853 0.00022 -0.00474 0.01357 0.00886 3.10739 D47 -1.04653 0.00013 -0.00572 0.01661 0.01089 -1.03564 D48 1.07839 0.00003 -0.00486 0.01218 0.00725 1.08565 D49 0.94533 0.00003 -0.00524 0.01078 0.00556 0.95088 D50 3.08345 -0.00006 -0.00623 0.01382 0.00759 3.09104 D51 -1.07481 -0.00016 -0.00537 0.00939 0.00396 -1.07086 D52 -2.12303 -0.00016 0.00340 -0.01304 -0.00963 -2.13266 D53 1.01135 -0.00036 -0.00035 -0.00685 -0.00721 1.00414 D54 2.15044 0.00010 0.00370 -0.00889 -0.00522 2.14523 D55 -0.99835 -0.00010 -0.00005 -0.00270 -0.00280 -1.00115 D56 0.01758 -0.00006 0.00377 -0.01335 -0.00957 0.00800 D57 -3.13122 -0.00026 0.00002 -0.00715 -0.00716 -3.13837 D58 0.00878 -0.00013 0.00734 -0.01654 -0.00919 -0.00041 D59 -2.11231 0.00008 0.00929 -0.02017 -0.01088 -2.12319 D60 2.12658 0.00022 0.00726 -0.01131 -0.00408 2.12250 D61 2.12801 -0.00027 0.00647 -0.01463 -0.00815 2.11986 D62 0.00692 -0.00005 0.00842 -0.01826 -0.00984 -0.00292 D63 -2.03738 0.00009 0.00638 -0.00940 -0.00304 -2.04041 D64 -2.11482 0.00009 0.00554 -0.00692 -0.00133 -2.11615 D65 2.04728 0.00031 0.00749 -0.01055 -0.00303 2.04425 D66 0.00298 0.00045 0.00546 -0.00169 0.00378 0.00676 D67 -2.09458 -0.00055 -0.00562 0.00157 -0.00410 -2.09868 D68 1.04140 0.00050 0.00455 0.06134 0.06587 1.10727 D69 2.05467 -0.00038 -0.00600 0.00381 -0.00217 2.05250 D70 -1.09253 0.00068 0.00417 0.06358 0.06780 -1.02473 D71 -0.01838 -0.00046 -0.00545 0.00024 -0.00521 -0.02359 D72 3.11760 0.00060 0.00471 0.06001 0.06476 -3.10082 D73 2.09082 -0.00041 -0.00359 0.00217 -0.00140 2.08942 D74 -1.10162 0.00040 0.00733 0.05915 0.06655 -1.03508 D75 0.01318 -0.00032 -0.00406 0.00270 -0.00136 0.01182 D76 3.10392 0.00049 0.00686 0.05968 0.06658 -3.11268 D77 -2.05997 -0.00043 -0.00473 0.00419 -0.00057 -2.06054 D78 1.03077 0.00038 0.00619 0.06117 0.06737 1.09814 D79 0.00074 0.00013 0.00215 -0.00007 0.00209 0.00282 D80 -3.14018 0.00030 -0.00102 0.00940 0.00841 -3.13177 D81 3.13459 -0.00009 -0.00187 0.00657 0.00468 3.13927 D82 -0.00633 0.00008 -0.00504 0.01604 0.01100 0.00468 D83 -0.02547 0.00003 0.00074 -0.00269 -0.00195 -0.02742 D84 -3.12569 -0.00065 -0.00814 -0.04921 -0.05718 3.10031 D85 0.02758 0.00028 0.00311 0.00147 0.00459 0.03217 D86 -3.10945 -0.00058 -0.00515 -0.04712 -0.05214 3.12159 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.110168 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-2.077670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284596 -0.152395 -0.166334 2 6 0 1.814756 -0.221526 -0.061628 3 6 0 1.034234 2.232493 0.023738 4 6 0 -0.176099 1.301062 -0.119129 5 1 0 -0.047283 -0.638471 -1.119130 6 1 0 -0.161860 -0.728391 0.683954 7 1 0 -0.738727 1.563062 -1.051514 8 1 0 -0.863377 1.462489 0.750648 9 6 0 2.373359 0.538047 -1.271266 10 1 0 2.041044 0.035823 -2.217413 11 6 0 1.905208 2.012151 -1.220390 12 1 0 1.328210 2.290141 -2.140539 13 1 0 0.716656 3.302906 0.094080 14 1 0 2.178152 -1.279589 -0.066704 15 6 0 1.802815 1.787112 1.230832 16 1 0 1.981726 2.491502 2.047977 17 6 0 2.207596 0.508498 1.187252 18 1 0 2.771437 -0.014274 1.965090 19 6 0 3.189047 2.804933 -1.202260 20 6 0 3.880220 0.630085 -1.267426 21 8 0 4.301494 1.961241 -1.251871 22 8 0 4.765302 -0.204703 -1.332256 23 8 0 3.430676 3.997348 -1.139118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535296 0.000000 3 C 2.507145 2.576570 0.000000 4 C 1.525452 2.507007 1.533910 0.000000 5 H 1.119925 2.181592 3.273875 2.185951 0.000000 6 H 1.119859 2.172514 3.260884 2.182619 1.808957 7 H 2.184840 3.268777 2.178921 1.120061 2.308552 8 H 2.183242 3.266205 2.173070 1.120233 2.928500 9 C 2.461812 1.533693 2.518222 2.899887 2.695709 10 H 2.706929 2.182853 3.295722 3.304444 2.453978 11 C 2.902185 2.517980 1.534601 2.459728 3.293672 12 H 3.309471 3.296524 2.184912 2.706902 3.392937 13 H 3.491933 3.694820 1.118744 2.202238 4.194036 14 H 2.205912 1.118740 3.694787 3.493566 2.543854 15 C 2.831740 2.388560 1.498719 2.444329 3.850797 16 H 3.843646 3.440761 2.249971 3.281723 4.893278 17 C 2.442725 1.498986 2.388033 2.831394 3.423363 18 H 3.278174 2.250729 3.440158 3.842141 4.224597 19 C 4.272559 3.514139 2.544401 3.841745 4.726285 20 C 3.840988 2.538766 3.512044 4.268784 4.129952 21 O 4.667046 3.516393 3.517918 4.665595 5.068331 22 O 4.630209 3.212553 4.658273 5.306264 4.836791 23 O 5.297594 4.644468 3.195291 4.617268 5.795465 6 7 8 9 10 6 H 0.000000 7 H 2.931789 0.000000 8 H 2.301419 1.809265 0.000000 9 C 3.442977 3.283905 3.926728 0.000000 10 H 3.722196 3.379188 4.390948 1.121542 0.000000 11 C 3.925541 2.687116 3.442700 1.547494 2.217742 12 H 4.394270 2.446804 3.721159 2.217613 2.365585 13 H 4.167866 2.541178 2.512911 3.500469 4.215547 14 H 2.518524 4.190310 4.175878 2.189264 2.524808 15 C 3.238330 3.423265 2.728468 2.854151 3.874811 16 H 4.101614 4.227258 3.291890 3.871270 4.922137 17 C 2.719840 3.847727 3.245243 2.464277 3.441352 18 H 3.279559 4.889698 4.107015 3.307193 4.246095 19 C 5.222141 4.122181 4.694480 2.410161 3.164872 20 C 4.689537 4.717175 5.221803 1.509673 2.153646 21 O 5.559053 5.059893 5.561900 2.396573 3.122361 22 O 5.349418 5.787758 6.228968 2.505351 2.874532 23 O 6.209873 4.828804 5.332506 3.619689 4.334452 11 12 13 14 15 11 C 0.000000 12 H 1.121107 0.000000 13 H 2.192381 2.528481 0.000000 14 H 3.498720 4.214993 4.812597 0.000000 15 C 2.463659 3.441574 2.183937 3.350990 0.000000 16 H 3.304217 4.243971 2.465054 4.328001 1.093572 17 C 2.854672 3.875792 3.350619 2.184155 1.341864 18 H 3.873504 4.924371 4.327412 2.466009 2.173098 19 C 1.508997 2.146646 2.835700 4.358293 2.979519 20 C 2.411015 3.167154 4.359566 2.825885 3.449002 21 O 2.397033 3.120629 4.057427 4.051689 3.526688 22 O 3.620372 4.323328 5.543401 3.074141 4.394664 23 O 2.504928 2.887519 3.060871 5.528558 3.626533 16 17 18 19 20 16 H 0.000000 17 C 2.173516 0.000000 18 H 2.628580 1.093727 0.000000 19 C 3.481365 3.456389 4.260802 0.000000 20 C 4.249829 2.972860 3.477608 2.282965 0.000000 21 O 4.068353 3.527632 4.073398 1.397074 1.396313 22 O 5.142353 3.660387 3.858011 3.399910 1.218377 23 O 3.811115 4.368065 5.115058 1.218288 3.399561 21 22 23 21 O 0.000000 22 O 2.216505 0.000000 23 O 2.217379 4.413135 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 2.350214 0.774249 -0.566880 2 6 0 1.066913 1.290815 0.099026 3 6 0 1.076045 -1.285672 0.080421 4 6 0 2.352945 -0.751141 -0.580400 5 1 0 2.417907 1.176022 -1.610062 6 1 0 3.233334 1.158448 0.004588 7 1 0 2.414972 -1.132426 -1.631738 8 1 0 3.241965 -1.142795 -0.022572 9 6 0 -0.104961 0.778608 -0.747477 10 1 0 -0.029682 1.195403 -1.785973 11 6 0 -0.100244 -0.768838 -0.758762 12 1 0 -0.025545 -1.170118 -1.802924 13 1 0 1.072595 -2.403980 0.111466 14 1 0 1.051511 2.408444 0.146438 15 6 0 0.991131 -0.678797 1.448139 16 1 0 0.942852 -1.329092 2.326026 17 6 0 0.988378 0.663028 1.457951 18 1 0 0.941547 1.299409 2.346244 19 6 0 -1.449289 -1.144451 -0.196566 20 6 0 -1.452886 1.138364 -0.170601 21 8 0 -2.201175 -0.007079 0.108174 22 8 0 -2.013563 2.200272 0.035396 23 8 0 -1.981628 -2.212731 0.047606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108998 0.8840724 0.6608424 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5405843713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005473 -0.000015 -0.003621 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159959728798 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395500 -0.001346343 -0.000340205 2 6 -0.000532233 -0.002777073 -0.001024375 3 6 -0.000752688 0.002832940 -0.001464924 4 6 -0.002705410 -0.000388854 -0.000481678 5 1 -0.000030029 0.000223796 0.000427727 6 1 -0.000137678 0.000027013 -0.000388256 7 1 -0.000104004 -0.000211399 0.000437713 8 1 0.000165962 -0.000119819 -0.000528670 9 6 -0.000570666 -0.000627272 0.000135073 10 1 0.000306147 0.000121855 0.000039667 11 6 -0.000848469 0.000289279 -0.002830904 12 1 -0.000648279 -0.000306870 -0.000090181 13 1 0.000213651 -0.000040022 -0.000161760 14 1 -0.000270139 0.000057326 0.000019132 15 6 0.000729294 0.002514526 0.003039857 16 1 0.000050368 0.000063573 0.000367637 17 6 0.002431019 -0.001867195 0.002931849 18 1 0.000180831 -0.000014137 0.000156320 19 6 0.000047528 -0.001239124 0.004581493 20 6 -0.001151185 0.000691287 -0.004451648 21 8 0.001765776 0.001098929 -0.000161266 22 8 0.002590622 -0.002781047 0.001380973 23 8 0.000665084 0.003798631 -0.001593574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581493 RMS 0.001519067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767275 RMS 0.000883220 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= 9.33D-05 DEPred=-2.08D-04 R=-4.49D-01 Trust test=-4.49D-01 RLast= 2.35D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00581 0.00665 0.00897 0.01141 Eigenvalues --- 0.01562 0.01850 0.02097 0.02572 0.02946 Eigenvalues --- 0.03422 0.03837 0.04477 0.04602 0.04725 Eigenvalues --- 0.04887 0.04955 0.04991 0.05137 0.05605 Eigenvalues --- 0.05675 0.06434 0.07497 0.07824 0.07997 Eigenvalues --- 0.08218 0.08321 0.08804 0.09435 0.10552 Eigenvalues --- 0.12289 0.15754 0.15999 0.16262 0.18617 Eigenvalues --- 0.20528 0.22294 0.24149 0.24949 0.25536 Eigenvalues --- 0.25799 0.26294 0.27042 0.28308 0.29433 Eigenvalues --- 0.30341 0.32582 0.34949 0.36738 0.37093 Eigenvalues --- 0.37130 0.37195 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37514 0.39229 0.43490 Eigenvalues --- 0.59906 0.80265 1.01325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.83561300D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40354 0.59646 Iteration 1 RMS(Cart)= 0.00566575 RMS(Int)= 0.00008099 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90129 0.00200 0.00257 -0.00048 0.00209 2.90338 R2 2.88269 0.00122 0.00365 -0.00241 0.00124 2.88393 R3 2.11635 -0.00045 -0.00044 -0.00052 -0.00096 2.11539 R4 2.11623 -0.00025 -0.00123 0.00002 -0.00121 2.11502 R5 2.89826 0.00259 0.00379 -0.00009 0.00370 2.90196 R6 2.11411 -0.00014 -0.00103 0.00015 -0.00088 2.11323 R7 2.83267 0.00367 0.00468 0.00104 0.00572 2.83839 R8 2.89867 0.00294 0.00475 -0.00068 0.00407 2.90275 R9 2.89998 0.00155 0.00185 -0.00008 0.00177 2.90174 R10 2.11412 -0.00011 -0.00120 0.00035 -0.00084 2.11328 R11 2.83217 0.00374 0.00479 0.00191 0.00669 2.83886 R12 2.11661 -0.00036 -0.00100 -0.00046 -0.00146 2.11515 R13 2.11693 -0.00053 -0.00110 -0.00034 -0.00145 2.11549 R14 2.11941 -0.00018 -0.00041 -0.00015 -0.00057 2.11884 R15 2.92434 0.00186 -0.00020 0.00257 0.00238 2.92672 R16 2.85287 0.00198 -0.00014 0.00347 0.00331 2.85618 R17 2.11858 0.00033 -0.00128 0.00143 0.00015 2.11873 R18 2.85159 0.00241 0.00003 0.00484 0.00489 2.85649 R19 2.06655 0.00032 -0.00037 0.00045 0.00008 2.06663 R20 2.53576 0.00326 0.00174 0.00157 0.00330 2.53906 R21 2.06685 0.00021 -0.00025 0.00021 -0.00004 2.06681 R22 2.64009 0.00172 -0.00065 0.00418 0.00355 2.64363 R23 2.30223 0.00377 0.00116 0.00138 0.00254 2.30477 R24 2.63865 0.00233 0.00009 0.00409 0.00417 2.64282 R25 2.30240 0.00371 0.00116 0.00140 0.00255 2.30495 A1 1.91961 0.00026 -0.00006 0.00080 0.00080 1.92042 A2 1.91116 0.00004 -0.00266 0.00219 -0.00049 1.91067 A3 1.89906 0.00002 0.00349 -0.00142 0.00206 1.90111 A4 1.92876 -0.00027 -0.00123 -0.00042 -0.00167 1.92709 A5 1.92429 0.00002 0.00169 -0.00132 0.00037 1.92465 A6 1.88030 -0.00006 -0.00123 0.00017 -0.00106 1.87924 A7 1.86180 -0.00032 -0.00132 -0.00103 -0.00235 1.85945 A8 1.94552 -0.00009 -0.00203 0.00041 -0.00163 1.94389 A9 1.87139 0.00042 0.00429 -0.00163 0.00267 1.87406 A10 1.92464 0.00016 0.00265 -0.00097 0.00168 1.92632 A11 1.89702 0.00008 -0.00165 0.00170 0.00004 1.89706 A12 1.95978 -0.00025 -0.00190 0.00144 -0.00047 1.95931 A13 1.85994 -0.00041 0.00306 -0.00289 0.00017 1.86011 A14 1.94213 0.00019 0.00216 -0.00078 0.00137 1.94350 A15 1.87466 0.00020 -0.00298 0.00243 -0.00053 1.87413 A16 1.92780 -0.00005 -0.00214 0.00076 -0.00136 1.92644 A17 1.89572 0.00028 0.00119 -0.00075 0.00042 1.89615 A18 1.95981 -0.00021 -0.00110 0.00105 -0.00005 1.95975 A19 1.92107 0.00013 -0.00141 0.00113 -0.00022 1.92085 A20 1.92711 -0.00019 0.00051 -0.00096 -0.00047 1.92664 A21 1.92475 0.00001 0.00017 -0.00022 -0.00006 1.92469 A22 1.90906 0.00010 0.00334 -0.00163 0.00168 1.91074 A23 1.90104 0.00005 -0.00178 0.00159 -0.00020 1.90084 A24 1.88015 -0.00010 -0.00081 0.00009 -0.00072 1.87943 A25 1.91311 -0.00007 0.00009 -0.00111 -0.00103 1.91208 A26 1.91310 -0.00005 -0.00115 0.00078 -0.00036 1.91274 A27 1.97331 0.00058 0.00486 0.00004 0.00492 1.97823 A28 1.94406 -0.00005 0.00006 -0.00081 -0.00074 1.94332 A29 1.90202 -0.00042 -0.00310 -0.00013 -0.00322 1.89879 A30 1.81708 0.00001 -0.00078 0.00132 0.00049 1.81757 A31 1.91253 0.00031 0.00138 -0.00078 0.00062 1.91315 A32 1.91526 -0.00026 -0.00090 -0.00125 -0.00216 1.91309 A33 1.97980 -0.00039 -0.00322 0.00160 -0.00162 1.97818 A34 1.94434 -0.00029 -0.00122 0.00008 -0.00114 1.94320 A35 1.81673 0.00020 0.00008 0.00004 0.00009 1.81683 A36 1.89385 0.00043 0.00391 0.00040 0.00433 1.89818 A37 2.08784 0.00041 0.00119 -0.00020 0.00098 2.08882 A38 1.99512 -0.00047 -0.00114 0.00052 -0.00061 1.99451 A39 2.20021 0.00006 -0.00006 -0.00031 -0.00037 2.19984 A40 1.99551 -0.00044 -0.00013 -0.00061 -0.00073 1.99478 A41 2.08845 0.00030 0.00078 -0.00016 0.00062 2.08907 A42 2.19920 0.00014 -0.00064 0.00074 0.00010 2.19931 A43 1.93881 -0.00025 0.00072 -0.00112 -0.00036 1.93844 A44 2.32345 0.00007 -0.00207 0.00089 -0.00112 2.32233 A45 2.02082 0.00019 0.00083 0.00033 0.00123 2.02205 A46 1.93830 -0.00008 0.00121 -0.00127 0.00002 1.93833 A47 2.32291 -0.00014 -0.00115 0.00035 -0.00059 2.32232 A48 2.02040 0.00028 0.00086 0.00082 0.00190 2.02231 A49 1.91333 0.00012 -0.00115 0.00100 -0.00023 1.91310 D1 -1.06581 0.00011 -0.01060 0.00771 -0.00288 -1.06869 D2 3.11547 0.00018 -0.01182 0.00932 -0.00250 3.11297 D3 0.96401 0.00026 -0.01107 0.00837 -0.00269 0.96132 D4 1.05689 -0.00004 -0.01387 0.00911 -0.00475 1.05214 D5 -1.04501 0.00002 -0.01509 0.01071 -0.00438 -1.04939 D6 3.08671 0.00011 -0.01434 0.00976 -0.00457 3.08215 D7 3.10790 -0.00008 -0.01485 0.00973 -0.00512 3.10278 D8 1.00600 -0.00002 -0.01608 0.01134 -0.00474 1.00126 D9 -1.14546 0.00006 -0.01532 0.01039 -0.00493 -1.15039 D10 -0.00405 0.00000 0.01534 -0.01218 0.00316 -0.00089 D11 2.10537 0.00009 0.01892 -0.01411 0.00482 2.11019 D12 -2.10197 -0.00015 0.01834 -0.01474 0.00359 -2.09838 D13 -2.11622 -0.00003 0.01949 -0.01516 0.00433 -2.11188 D14 -0.00679 0.00005 0.02307 -0.01709 0.00599 -0.00081 D15 2.06905 -0.00019 0.02249 -0.01772 0.00476 2.07381 D16 2.09019 0.00021 0.02072 -0.01427 0.00646 2.09665 D17 -2.08358 0.00029 0.02430 -0.01619 0.00812 -2.07546 D18 -0.00774 0.00005 0.02372 -0.01683 0.00689 -0.00084 D19 -1.07538 0.00009 -0.00093 0.00490 0.00398 -1.07140 D20 1.06341 -0.00006 -0.00154 0.00367 0.00216 1.06557 D21 3.08203 0.00028 -0.00034 0.00584 0.00550 3.08753 D22 1.03987 -0.00013 -0.00268 0.00420 0.00152 1.04139 D23 -3.10453 -0.00027 -0.00329 0.00298 -0.00029 -3.10482 D24 -1.08591 0.00006 -0.00209 0.00515 0.00304 -1.08287 D25 -3.08802 -0.00028 -0.00443 0.00650 0.00205 -3.08597 D26 -0.94924 -0.00042 -0.00505 0.00527 0.00024 -0.94900 D27 1.06938 -0.00009 -0.00384 0.00744 0.00358 1.07296 D28 -1.00937 0.00014 0.00273 0.00102 0.00373 -1.00564 D29 2.12570 0.00006 0.00624 -0.00339 0.00283 2.12853 D30 0.99705 0.00003 0.00257 -0.00018 0.00239 0.99944 D31 -2.15106 -0.00006 0.00609 -0.00460 0.00149 -2.14957 D32 3.13117 0.00012 0.00352 0.00072 0.00423 3.13540 D33 -0.01695 0.00004 0.00704 -0.00370 0.00334 -0.01361 D34 1.07140 0.00001 -0.01117 0.00892 -0.00225 1.06915 D35 -1.04882 0.00010 -0.01306 0.01044 -0.00261 -1.05143 D36 -3.09959 0.00013 -0.01296 0.01036 -0.00259 -3.10218 D37 -3.10916 -0.00021 -0.01060 0.00759 -0.00301 -3.11217 D38 1.05381 -0.00012 -0.01248 0.00912 -0.00338 1.05043 D39 -0.99696 -0.00008 -0.01238 0.00903 -0.00335 -1.00032 D40 -0.95760 -0.00021 -0.01261 0.01005 -0.00257 -0.96017 D41 -3.07782 -0.00012 -0.01449 0.01157 -0.00293 -3.08075 D42 1.15459 -0.00009 -0.01439 0.01148 -0.00291 1.15168 D43 -1.06398 0.00013 -0.00202 0.00378 0.00175 -1.06224 D44 1.07618 -0.00019 -0.00323 0.00256 -0.00068 1.07550 D45 -3.08572 -0.00009 -0.00106 0.00327 0.00221 -3.08352 D46 3.10739 0.00019 -0.00528 0.00606 0.00076 3.10815 D47 -1.03564 -0.00014 -0.00650 0.00484 -0.00166 -1.03730 D48 1.08565 -0.00003 -0.00433 0.00555 0.00122 1.08687 D49 0.95088 0.00029 -0.00331 0.00475 0.00143 0.95231 D50 3.09104 -0.00003 -0.00453 0.00353 -0.00099 3.09005 D51 -1.07086 0.00008 -0.00236 0.00424 0.00189 -1.06897 D52 -2.13266 -0.00018 0.00574 -0.00319 0.00256 -2.13010 D53 1.00414 -0.00021 0.00430 -0.00203 0.00230 1.00644 D54 2.14523 0.00005 0.00311 -0.00069 0.00242 2.14765 D55 -1.00115 0.00002 0.00167 0.00047 0.00216 -0.99900 D56 0.00800 0.00006 0.00571 -0.00183 0.00388 0.01188 D57 -3.13837 0.00003 0.00427 -0.00066 0.00361 -3.13476 D58 -0.00041 0.00009 0.00548 -0.00745 -0.00198 -0.00239 D59 -2.12319 0.00039 0.00649 -0.00541 0.00108 -2.12212 D60 2.12250 -0.00009 0.00243 -0.00595 -0.00352 2.11898 D61 2.11986 -0.00006 0.00486 -0.00886 -0.00400 2.11586 D62 -0.00292 0.00024 0.00587 -0.00681 -0.00094 -0.00386 D63 -2.04041 -0.00024 0.00181 -0.00735 -0.00554 -2.04595 D64 -2.11615 -0.00057 0.00079 -0.00866 -0.00787 -2.12402 D65 2.04425 -0.00027 0.00180 -0.00661 -0.00482 2.03944 D66 0.00676 -0.00076 -0.00225 -0.00715 -0.00941 -0.00265 D67 -2.09868 0.00043 0.00245 0.00297 0.00542 -2.09326 D68 1.10727 -0.00079 -0.03929 0.00494 -0.03436 1.07291 D69 2.05250 0.00043 0.00129 0.00446 0.00575 2.05825 D70 -1.02473 -0.00079 -0.04044 0.00642 -0.03403 -1.05876 D71 -0.02359 0.00068 0.00311 0.00476 0.00788 -0.01571 D72 -3.10082 -0.00054 -0.03863 0.00673 -0.03190 -3.13272 D73 2.08942 0.00094 0.00083 0.00762 0.00846 2.09788 D74 -1.03508 -0.00055 -0.03969 0.00029 -0.03941 -1.07449 D75 0.01182 0.00064 0.00081 0.00769 0.00851 0.02033 D76 -3.11268 -0.00085 -0.03971 0.00037 -0.03936 3.13114 D77 -2.06054 0.00066 0.00034 0.00739 0.00773 -2.05281 D78 1.09814 -0.00082 -0.04019 0.00006 -0.04014 1.05801 D79 0.00282 -0.00012 -0.00124 -0.00234 -0.00358 -0.00076 D80 -3.13177 -0.00003 -0.00502 0.00241 -0.00262 -3.13439 D81 3.13927 -0.00016 -0.00279 -0.00108 -0.00386 3.13540 D82 0.00468 -0.00007 -0.00656 0.00366 -0.00290 0.00177 D83 -0.02742 -0.00023 0.00116 -0.00501 -0.00383 -0.03126 D84 3.10031 0.00098 0.03411 0.00094 0.03501 3.13532 D85 0.03217 -0.00030 -0.00274 -0.00004 -0.00279 0.02939 D86 3.12159 0.00067 0.03110 -0.00164 0.02943 -3.13217 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.046962 0.001800 NO RMS Displacement 0.005657 0.001200 NO Predicted change in Energy=-2.131720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283891 -0.153219 -0.168736 2 6 0 1.814909 -0.222741 -0.060665 3 6 0 1.033252 2.233623 0.025785 4 6 0 -0.178257 1.300358 -0.118308 5 1 0 -0.045001 -0.634576 -1.124362 6 1 0 -0.166361 -0.732869 0.676209 7 1 0 -0.742777 1.562543 -1.048566 8 1 0 -0.864251 1.459373 0.751942 9 6 0 2.373637 0.538546 -1.271650 10 1 0 2.038084 0.037865 -2.217116 11 6 0 1.905863 2.014011 -1.218479 12 1 0 1.327250 2.291911 -2.137738 13 1 0 0.716768 3.303939 0.095458 14 1 0 2.176244 -1.281019 -0.065628 15 6 0 1.802272 1.786972 1.236528 16 1 0 1.978587 2.489728 2.055697 17 6 0 2.209846 0.507478 1.191071 18 1 0 2.775241 -0.015270 1.967767 19 6 0 3.192257 2.807456 -1.195470 20 6 0 3.882307 0.629530 -1.277845 21 8 0 4.305445 1.962314 -1.255544 22 8 0 4.767006 -0.209093 -1.319788 23 8 0 3.432972 4.002684 -1.163969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536401 0.000000 3 C 2.509262 2.579184 0.000000 4 C 1.526109 2.509156 1.536067 0.000000 5 H 1.119417 2.181817 3.272924 2.184918 0.000000 6 H 1.119220 2.174544 3.265302 2.182982 1.807331 7 H 2.184488 3.271842 2.181481 1.119287 2.306505 8 H 2.183193 3.266150 2.174232 1.119469 2.928533 9 C 2.462111 1.535650 2.520567 2.902191 2.692159 10 H 2.703621 2.183576 3.295701 3.303187 2.446535 11 C 2.903383 2.520291 1.535536 2.462362 3.290857 12 H 3.308206 3.297805 2.184186 2.706996 3.387378 13 H 3.494155 3.696994 1.118299 2.204791 4.192869 14 H 2.205349 1.118275 3.696958 3.494275 2.544157 15 C 2.836298 2.392031 1.502260 2.448442 3.853584 16 H 3.847761 3.444309 2.253839 3.285251 4.895810 17 C 2.448449 1.502011 2.392038 2.836577 3.427806 18 H 3.284890 2.253846 3.444320 3.847823 4.230670 19 C 4.275321 3.516670 2.545987 3.846035 4.725725 20 C 3.845961 2.545983 3.519898 4.275829 4.128592 21 O 4.672208 3.522070 3.524580 4.672802 5.068277 22 O 4.628862 3.209433 4.660295 5.308260 4.834733 23 O 5.308364 4.657212 3.209945 4.630005 5.796727 6 7 8 9 10 6 H 0.000000 7 H 2.928485 0.000000 8 H 2.301893 1.807548 0.000000 9 C 3.444160 3.287913 3.927692 0.000000 10 H 3.718190 3.379843 4.388569 1.121242 0.000000 11 C 3.928015 2.692209 3.444374 1.548753 2.218087 12 H 4.393002 2.450161 3.721028 2.217954 2.364806 13 H 4.172890 2.543919 2.516548 3.501656 4.214393 14 H 2.517656 4.191981 4.174061 2.191864 2.527339 15 C 3.246393 3.427725 2.729924 2.859367 3.878483 16 H 4.109613 4.231069 3.292891 3.877423 4.926672 17 C 2.729451 3.853197 3.247925 2.468357 3.444673 18 H 3.291823 4.895326 4.110804 3.310864 4.249644 19 C 5.226605 4.129877 4.697339 2.413275 3.169623 20 C 4.697465 4.723822 5.228622 1.511424 2.152546 21 O 5.567112 5.068255 5.568546 2.399846 3.125548 22 O 5.347566 5.793960 6.227913 2.507888 2.883262 23 O 6.226308 4.837818 5.348389 3.624091 4.332969 11 12 13 14 15 11 C 0.000000 12 H 1.121186 0.000000 13 H 2.191869 2.526669 0.000000 14 H 3.501342 4.216664 4.814340 0.000000 15 C 2.467657 3.444746 2.186676 3.353809 0.000000 16 H 3.309354 4.248326 2.469346 4.331007 1.093614 17 C 2.857967 3.878679 3.354080 2.186126 1.343610 18 H 3.876334 4.926960 4.331283 2.468931 2.174731 19 C 1.511587 2.152186 2.835672 4.361703 2.981285 20 C 2.413844 3.167213 4.365669 2.833782 3.462411 21 O 2.400426 3.123547 4.062484 4.058153 3.536530 22 O 3.624720 4.330817 5.545155 3.071481 4.394164 23 O 2.507958 2.882539 3.074437 5.541050 3.651157 16 17 18 19 20 16 H 0.000000 17 C 2.174943 0.000000 18 H 2.630096 1.093706 0.000000 19 C 3.484829 3.456965 4.260018 0.000000 20 C 4.265793 2.984555 3.489321 2.286114 0.000000 21 O 4.081269 3.534686 4.079473 1.398951 1.398519 22 O 5.143230 3.654717 3.848729 3.405122 1.219729 23 O 3.843244 4.388475 5.136568 1.219633 3.404855 21 22 23 21 O 0.000000 22 O 2.220849 0.000000 23 O 2.220970 4.420745 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 2.352440 0.766394 -0.575467 2 6 0 1.071838 1.289768 0.092864 3 6 0 1.075365 -1.289408 0.087224 4 6 0 2.353893 -0.759710 -0.579326 5 1 0 2.414822 1.159559 -1.621709 6 1 0 3.239509 1.153651 -0.013511 7 1 0 2.416177 -1.146939 -1.627648 8 1 0 3.242360 -1.148232 -0.019963 9 6 0 -0.103399 0.774888 -0.750900 10 1 0 -0.025663 1.184108 -1.791899 11 6 0 -0.102333 -0.773863 -0.752486 12 1 0 -0.028055 -1.180695 -1.794613 13 1 0 1.068025 -2.407099 0.123353 14 1 0 1.061140 2.407223 0.134313 15 6 0 0.994918 -0.674646 1.455574 16 1 0 0.949599 -1.319952 2.337344 17 6 0 0.992551 0.668960 1.458276 18 1 0 0.946509 1.310135 2.343131 19 6 0 -1.452201 -1.143534 -0.181439 20 6 0 -1.454889 1.142578 -0.182848 21 8 0 -2.205179 -0.000918 0.109278 22 8 0 -2.002505 2.209561 0.039424 23 8 0 -1.999006 -2.211183 0.039093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070355 0.8813823 0.6589660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1223624107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001485 -0.000288 0.001495 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160165672404 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339479 -0.000273244 -0.000114840 2 6 0.000162232 -0.000394818 -0.000261076 3 6 0.000082911 0.000418085 -0.000111095 4 6 -0.000631951 -0.000086696 -0.000020029 5 1 -0.000036071 -0.000000686 0.000095878 6 1 -0.000051283 -0.000055440 -0.000002274 7 1 -0.000090390 0.000024210 0.000034919 8 1 -0.000006365 -0.000026563 -0.000120980 9 6 0.000256410 0.000162535 -0.000094779 10 1 0.000024283 0.000049215 -0.000053501 11 6 0.000626787 0.000009964 0.000012404 12 1 -0.000021986 -0.000009137 -0.000033413 13 1 0.000057203 -0.000059391 0.000000978 14 1 -0.000028095 0.000047266 -0.000024285 15 6 0.000134007 0.000467223 0.000310138 16 1 0.000004249 0.000020567 0.000062386 17 6 0.000272575 -0.000276292 0.000533393 18 1 0.000057394 -0.000001978 -0.000022975 19 6 0.000217253 -0.000877451 -0.000530243 20 6 -0.000314432 0.000634561 0.000185312 21 8 -0.000723776 0.000015429 0.000064232 22 8 0.000113625 0.000160757 -0.000066646 23 8 0.000234901 0.000051884 0.000156495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877451 RMS 0.000260218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910838 RMS 0.000154498 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -2.06D-04 DEPred=-2.13D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.0091D+00 3.2645D-01 Trust test= 9.66D-01 RLast= 1.09D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00597 0.00664 0.00898 0.01175 Eigenvalues --- 0.01717 0.01867 0.02097 0.02870 0.03192 Eigenvalues --- 0.03438 0.03875 0.04473 0.04656 0.04724 Eigenvalues --- 0.04893 0.04962 0.05011 0.05136 0.05596 Eigenvalues --- 0.05694 0.06442 0.07561 0.07822 0.07997 Eigenvalues --- 0.08239 0.08321 0.08784 0.09474 0.10554 Eigenvalues --- 0.12307 0.15765 0.15996 0.16349 0.18647 Eigenvalues --- 0.20598 0.22270 0.24302 0.24963 0.25548 Eigenvalues --- 0.25790 0.26305 0.27113 0.28316 0.29510 Eigenvalues --- 0.30368 0.32626 0.35969 0.36806 0.37115 Eigenvalues --- 0.37181 0.37220 0.37228 0.37230 0.37230 Eigenvalues --- 0.37233 0.37272 0.37466 0.43491 0.44556 Eigenvalues --- 0.60894 0.80285 1.01561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.23971974D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83316 0.06384 0.10301 Iteration 1 RMS(Cart)= 0.00147228 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90338 0.00053 0.00009 0.00095 0.00105 2.90442 R2 2.88393 0.00031 0.00042 -0.00017 0.00025 2.88418 R3 2.11539 -0.00007 0.00008 -0.00016 -0.00008 2.11531 R4 2.11502 0.00005 -0.00001 0.00013 0.00012 2.11514 R5 2.90196 0.00029 0.00004 0.00032 0.00036 2.90232 R6 2.11323 -0.00005 -0.00003 -0.00005 -0.00008 2.11315 R7 2.83839 0.00053 -0.00015 0.00137 0.00122 2.83961 R8 2.90275 0.00073 0.00014 0.00164 0.00178 2.90452 R9 2.90174 0.00033 0.00002 0.00035 0.00038 2.90212 R10 2.11328 -0.00007 -0.00007 -0.00005 -0.00012 2.11316 R11 2.83886 0.00042 -0.00029 0.00134 0.00105 2.83991 R12 2.11515 0.00002 0.00007 -0.00002 0.00005 2.11520 R13 2.11549 -0.00009 0.00005 -0.00021 -0.00016 2.11533 R14 2.11884 0.00002 0.00002 0.00009 0.00012 2.11896 R15 2.92672 -0.00018 -0.00043 0.00002 -0.00041 2.92631 R16 2.85618 -0.00027 -0.00058 0.00006 -0.00052 2.85566 R17 2.11873 0.00004 -0.00025 0.00049 0.00025 2.11898 R18 2.85649 -0.00026 -0.00081 0.00028 -0.00053 2.85596 R19 2.06663 0.00006 -0.00008 0.00026 0.00018 2.06682 R20 2.53906 0.00043 -0.00025 0.00100 0.00075 2.53980 R21 2.06681 0.00001 -0.00004 0.00011 0.00008 2.06688 R22 2.64363 -0.00091 -0.00070 -0.00149 -0.00219 2.64144 R23 2.30477 0.00010 -0.00022 0.00046 0.00023 2.30501 R24 2.64282 -0.00063 -0.00068 -0.00066 -0.00135 2.64147 R25 2.30495 -0.00003 -0.00023 0.00028 0.00005 2.30501 A1 1.92042 -0.00003 -0.00014 0.00014 0.00001 1.92042 A2 1.91067 0.00004 -0.00038 0.00075 0.00037 1.91104 A3 1.90111 0.00002 0.00026 -0.00018 0.00008 1.90119 A4 1.92709 -0.00003 0.00007 -0.00018 -0.00012 1.92698 A5 1.92465 0.00005 0.00023 -0.00012 0.00011 1.92476 A6 1.87924 -0.00004 -0.00004 -0.00042 -0.00045 1.87879 A7 1.85945 -0.00003 0.00016 0.00008 0.00025 1.85970 A8 1.94389 -0.00003 -0.00008 -0.00016 -0.00024 1.94365 A9 1.87406 0.00011 0.00030 0.00010 0.00040 1.87446 A10 1.92632 0.00004 0.00018 -0.00028 -0.00010 1.92622 A11 1.89706 -0.00005 -0.00029 -0.00012 -0.00042 1.89664 A12 1.95931 -0.00004 -0.00025 0.00037 0.00012 1.95943 A13 1.86011 -0.00003 0.00050 -0.00050 0.00000 1.86011 A14 1.94350 0.00000 0.00014 -0.00001 0.00014 1.94364 A15 1.87413 0.00010 -0.00043 0.00084 0.00042 1.87455 A16 1.92644 0.00002 -0.00014 -0.00022 -0.00036 1.92608 A17 1.89615 0.00000 0.00013 -0.00018 -0.00005 1.89610 A18 1.95975 -0.00007 -0.00018 0.00006 -0.00012 1.95963 A19 1.92085 -0.00007 -0.00021 -0.00009 -0.00029 1.92056 A20 1.92664 0.00001 0.00017 0.00016 0.00033 1.92697 A21 1.92469 0.00004 0.00004 -0.00013 -0.00009 1.92459 A22 1.91074 0.00004 0.00030 0.00002 0.00031 1.91105 A23 1.90084 0.00005 -0.00027 0.00067 0.00040 1.90124 A24 1.87943 -0.00006 -0.00002 -0.00063 -0.00065 1.87878 A25 1.91208 -0.00006 0.00019 0.00006 0.00024 1.91233 A26 1.91274 0.00013 -0.00014 0.00044 0.00030 1.91304 A27 1.97823 0.00010 0.00002 0.00064 0.00066 1.97888 A28 1.94332 -0.00001 0.00013 -0.00046 -0.00032 1.94300 A29 1.89879 0.00005 0.00000 -0.00022 -0.00022 1.89858 A30 1.81757 -0.00021 -0.00022 -0.00050 -0.00072 1.81685 A31 1.91315 0.00003 0.00013 -0.00022 -0.00008 1.91307 A32 1.91309 -0.00004 0.00020 -0.00044 -0.00023 1.91286 A33 1.97818 0.00012 -0.00029 0.00078 0.00049 1.97868 A34 1.94320 0.00000 -0.00002 -0.00029 -0.00032 1.94288 A35 1.81683 -0.00009 0.00000 0.00004 0.00004 1.81686 A36 1.89818 -0.00001 -0.00005 0.00015 0.00010 1.89828 A37 2.08882 0.00005 0.00004 0.00006 0.00010 2.08892 A38 1.99451 -0.00006 -0.00010 -0.00012 -0.00021 1.99430 A39 2.19984 0.00001 0.00005 0.00005 0.00010 2.19994 A40 1.99478 -0.00008 0.00010 -0.00037 -0.00027 1.99451 A41 2.08907 0.00002 0.00003 -0.00009 -0.00006 2.08901 A42 2.19931 0.00005 -0.00013 0.00048 0.00035 2.19966 A43 1.93844 0.00011 0.00019 -0.00010 0.00010 1.93854 A44 2.32233 0.00020 -0.00017 0.00124 0.00110 2.32343 A45 2.02205 -0.00030 -0.00006 -0.00109 -0.00112 2.02093 A46 1.93833 0.00011 0.00020 0.00014 0.00036 1.93869 A47 2.32232 0.00017 -0.00010 0.00088 0.00081 2.32313 A48 2.02231 -0.00028 -0.00017 -0.00108 -0.00122 2.02109 A49 1.91310 0.00008 -0.00016 0.00039 0.00021 1.91331 D1 -1.06869 0.00007 -0.00135 0.00076 -0.00059 -1.06928 D2 3.11297 0.00004 -0.00162 0.00113 -0.00049 3.11248 D3 0.96132 0.00005 -0.00146 0.00071 -0.00076 0.96057 D4 1.05214 0.00003 -0.00160 0.00111 -0.00049 1.05165 D5 -1.04939 0.00001 -0.00188 0.00148 -0.00039 -1.04978 D6 3.08215 0.00001 -0.00171 0.00106 -0.00066 3.08149 D7 3.10278 0.00002 -0.00171 0.00093 -0.00078 3.10200 D8 1.00126 0.00000 -0.00199 0.00131 -0.00068 1.00058 D9 -1.15039 0.00000 -0.00182 0.00088 -0.00094 -1.15134 D10 -0.00089 0.00000 0.00212 -0.00062 0.00150 0.00062 D11 2.11019 0.00000 0.00246 -0.00055 0.00191 2.11210 D12 -2.09838 -0.00004 0.00257 -0.00131 0.00125 -2.09712 D13 -2.11188 -0.00001 0.00264 -0.00153 0.00111 -2.11077 D14 -0.00081 0.00000 0.00299 -0.00147 0.00152 0.00071 D15 2.07381 -0.00004 0.00309 -0.00223 0.00086 2.07467 D16 2.09665 0.00003 0.00250 -0.00083 0.00167 2.09832 D17 -2.07546 0.00004 0.00284 -0.00076 0.00208 -2.07337 D18 -0.00084 -0.00001 0.00295 -0.00152 0.00142 0.00058 D19 -1.07140 0.00003 -0.00082 -0.00041 -0.00124 -1.07264 D20 1.06557 0.00005 -0.00063 -0.00066 -0.00128 1.06428 D21 3.08753 -0.00006 -0.00098 -0.00061 -0.00158 3.08594 D22 1.04139 0.00000 -0.00072 -0.00071 -0.00143 1.03996 D23 -3.10482 0.00003 -0.00052 -0.00096 -0.00147 -3.10630 D24 -1.08287 -0.00009 -0.00087 -0.00091 -0.00178 -1.08464 D25 -3.08597 -0.00006 -0.00111 -0.00051 -0.00162 -3.08759 D26 -0.94900 -0.00003 -0.00091 -0.00076 -0.00167 -0.95067 D27 1.07296 -0.00015 -0.00126 -0.00071 -0.00197 1.07099 D28 -1.00564 -0.00006 -0.00015 -0.00104 -0.00120 -1.00684 D29 2.12853 0.00000 0.00061 0.00105 0.00166 2.13019 D30 0.99944 -0.00006 0.00005 -0.00096 -0.00091 0.99853 D31 -2.14957 0.00000 0.00080 0.00114 0.00194 -2.14763 D32 3.13540 -0.00006 -0.00010 -0.00115 -0.00125 3.13415 D33 -0.01361 -0.00001 0.00066 0.00095 0.00160 -0.01201 D34 1.06915 -0.00003 -0.00155 0.00071 -0.00084 1.06831 D35 -1.05143 -0.00002 -0.00182 0.00056 -0.00126 -1.05270 D36 -3.10218 0.00000 -0.00181 0.00092 -0.00089 -3.10307 D37 -3.11217 -0.00003 -0.00133 0.00012 -0.00121 -3.11338 D38 1.05043 -0.00002 -0.00159 -0.00003 -0.00163 1.04880 D39 -1.00032 0.00000 -0.00158 0.00033 -0.00125 -1.00157 D40 -0.96017 -0.00006 -0.00175 0.00076 -0.00099 -0.96116 D41 -3.08075 -0.00005 -0.00201 0.00060 -0.00141 -3.08217 D42 1.15168 -0.00003 -0.00200 0.00096 -0.00104 1.15065 D43 -1.06224 -0.00002 -0.00064 -0.00072 -0.00137 -1.06360 D44 1.07550 -0.00003 -0.00044 -0.00152 -0.00196 1.07354 D45 -3.08352 0.00001 -0.00055 -0.00111 -0.00166 -3.08518 D46 3.10815 -0.00001 -0.00104 -0.00028 -0.00132 3.10683 D47 -1.03730 -0.00001 -0.00085 -0.00107 -0.00192 -1.03922 D48 1.08687 0.00002 -0.00095 -0.00067 -0.00162 1.08525 D49 0.95231 0.00007 -0.00081 -0.00009 -0.00090 0.95141 D50 3.09005 0.00007 -0.00062 -0.00088 -0.00150 3.08855 D51 -1.06897 0.00010 -0.00072 -0.00048 -0.00120 -1.07016 D52 -2.13010 0.00000 0.00056 -0.00028 0.00028 -2.12982 D53 1.00644 0.00002 0.00036 -0.00148 -0.00111 1.00532 D54 2.14765 -0.00001 0.00013 -0.00004 0.00009 2.14774 D55 -0.99900 0.00001 -0.00007 -0.00123 -0.00130 -1.00030 D56 0.01188 0.00002 0.00034 0.00033 0.00067 0.01255 D57 -3.13476 0.00004 0.00013 -0.00087 -0.00073 -3.13549 D58 -0.00239 0.00000 0.00128 0.00083 0.00211 -0.00028 D59 -2.12212 0.00003 0.00094 0.00172 0.00266 -2.11945 D60 2.11898 0.00010 0.00101 0.00166 0.00267 2.12165 D61 2.11586 0.00000 0.00151 0.00090 0.00241 2.11827 D62 -0.00386 0.00003 0.00117 0.00179 0.00296 -0.00090 D63 -2.04595 0.00010 0.00124 0.00173 0.00297 -2.04298 D64 -2.12402 -0.00006 0.00145 0.00014 0.00159 -2.12244 D65 2.03944 -0.00003 0.00112 0.00103 0.00214 2.04158 D66 -0.00265 0.00004 0.00118 0.00097 0.00215 -0.00050 D67 -2.09326 -0.00008 -0.00048 -0.00183 -0.00231 -2.09557 D68 1.07291 0.00000 -0.00105 0.00099 -0.00007 1.07285 D69 2.05825 -0.00010 -0.00074 -0.00217 -0.00290 2.05534 D70 -1.05876 -0.00003 -0.00131 0.00064 -0.00066 -1.05943 D71 -0.01571 -0.00001 -0.00078 -0.00127 -0.00205 -0.01776 D72 -3.13272 0.00007 -0.00135 0.00154 0.00019 -3.13253 D73 2.09788 -0.00002 -0.00127 -0.00023 -0.00150 2.09638 D74 -1.07449 0.00009 -0.00028 0.00217 0.00189 -1.07259 D75 0.02033 -0.00006 -0.00128 -0.00041 -0.00169 0.01864 D76 3.13114 0.00005 -0.00029 0.00200 0.00171 3.13285 D77 -2.05281 -0.00001 -0.00123 -0.00016 -0.00139 -2.05420 D78 1.05801 0.00010 -0.00024 0.00225 0.00200 1.06001 D79 -0.00076 0.00000 0.00038 0.00149 0.00187 0.00111 D80 -3.13439 -0.00006 -0.00043 -0.00076 -0.00119 -3.13558 D81 3.13540 0.00002 0.00016 0.00021 0.00037 3.13577 D82 0.00177 -0.00004 -0.00065 -0.00204 -0.00269 -0.00092 D83 -0.03126 0.00006 0.00084 -0.00039 0.00045 -0.03081 D84 3.13532 -0.00004 0.00005 -0.00239 -0.00234 3.13298 D85 0.02939 -0.00003 -0.00001 0.00108 0.00107 0.03046 D86 -3.13217 -0.00009 0.00046 -0.00118 -0.00072 -3.13289 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.005798 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-5.912136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282735 -0.153225 -0.169542 2 6 0 1.814223 -0.223395 -0.060677 3 6 0 1.033894 2.233628 0.025977 4 6 0 -0.179012 1.300570 -0.117744 5 1 0 -0.046186 -0.633400 -1.125702 6 1 0 -0.168274 -0.733844 0.674420 7 1 0 -0.744716 1.563746 -1.047035 8 1 0 -0.864337 1.459025 0.753031 9 6 0 2.374282 0.538339 -1.271006 10 1 0 2.040349 0.037728 -2.217156 11 6 0 1.905984 2.013442 -1.218796 12 1 0 1.326213 2.289877 -2.137927 13 1 0 0.718308 3.304160 0.095420 14 1 0 2.174912 -1.281844 -0.066134 15 6 0 1.803690 1.786892 1.236882 16 1 0 1.980597 2.489750 2.055966 17 6 0 2.209544 0.506417 1.191950 18 1 0 2.775865 -0.016601 1.967847 19 6 0 3.191785 2.807378 -1.198009 20 6 0 3.882585 0.630944 -1.275778 21 8 0 4.304508 1.963410 -1.256218 22 8 0 4.768936 -0.206024 -1.316725 23 8 0 3.433297 4.002570 -1.166451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536955 0.000000 3 C 2.509887 2.579416 0.000000 4 C 1.526241 2.509724 1.537008 0.000000 5 H 1.119374 2.182545 3.273040 2.184917 0.000000 6 H 1.119285 2.175136 3.266738 2.183226 1.807050 7 H 2.184866 3.273369 2.182556 1.119314 2.306856 8 H 2.183178 3.266089 2.175292 1.119386 2.928695 9 C 2.462936 1.535839 2.520479 2.903502 2.693094 10 H 2.705253 2.183969 3.296449 3.305733 2.448534 11 C 2.903501 2.520536 1.535735 2.463273 3.290199 12 H 3.306377 3.296916 2.184284 2.706580 3.384321 13 H 3.494773 3.697167 1.118238 2.205674 4.192848 14 H 2.205631 1.118231 3.697154 3.494637 2.544885 15 C 2.838201 2.392702 1.502813 2.450026 3.855082 16 H 3.849797 3.445144 2.254484 3.286803 4.897441 17 C 2.449772 1.502657 2.392677 2.837460 3.429142 18 H 3.286760 2.254424 3.445120 3.849146 4.232547 19 C 4.276153 3.518066 2.546336 3.847041 4.725320 20 C 3.846765 2.546466 3.518267 4.276215 4.129932 21 O 4.672865 3.523203 3.523345 4.673054 5.068432 22 O 4.630854 3.210652 4.658894 5.309385 4.837824 23 O 5.309473 4.658640 3.210635 4.631347 5.796610 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807073 0.000000 9 C 3.444956 3.290862 3.928491 0.000000 10 H 3.719482 3.384450 4.390820 1.121304 0.000000 11 C 3.928663 2.694056 3.445309 1.548535 2.217707 12 H 4.391545 2.450726 3.721083 2.217631 2.363989 13 H 4.174535 2.544540 2.518282 3.501305 4.214900 14 H 2.517786 4.193301 4.173778 2.191924 2.527107 15 C 3.249479 3.429350 2.731295 2.859014 3.878912 16 H 4.113134 4.232425 3.294492 3.877078 4.927023 17 C 2.731319 3.854692 3.247900 2.468666 3.445330 18 H 3.294745 4.897091 4.111486 3.310498 4.249492 19 C 5.228407 4.131036 4.698589 2.412919 3.167875 20 C 4.698444 4.725924 5.228293 1.511151 2.152192 21 O 5.568511 5.069334 5.568522 2.399337 3.123791 22 O 5.349700 5.796997 6.228165 2.508093 2.883639 23 O 6.228462 4.839206 5.350111 3.623996 4.331774 11 12 13 14 15 11 C 0.000000 12 H 1.121317 0.000000 13 H 2.191732 2.527084 0.000000 14 H 3.501408 4.215424 4.814481 0.000000 15 C 2.468226 3.445332 2.187028 3.354518 0.000000 16 H 3.310060 4.249341 2.469894 4.331973 1.093711 17 C 2.859191 3.879315 3.354628 2.186744 1.344006 18 H 3.877172 4.927343 4.332087 2.469627 2.175321 19 C 1.511308 2.152118 2.835108 4.363130 2.982766 20 C 2.412779 3.167080 4.363360 2.835162 3.459982 21 O 2.399338 3.123176 4.060217 4.059944 3.535646 22 O 3.623826 4.330847 5.542845 3.074138 4.391503 23 O 2.508397 2.883901 3.074289 5.542496 3.652514 16 17 18 19 20 16 H 0.000000 17 C 2.175443 0.000000 18 H 2.630972 1.093747 0.000000 19 C 3.486576 3.459931 4.262686 0.000000 20 C 4.263008 2.984000 3.487871 2.284757 0.000000 21 O 4.080216 3.536273 4.080660 1.397792 1.397807 22 O 5.139755 3.653971 3.846638 3.403247 1.219758 23 O 3.844858 4.391209 5.139045 1.219758 3.403186 21 22 23 21 O 0.000000 22 O 2.219414 0.000000 23 O 2.219289 4.418007 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 1 0 -0.026205 1.182643 -1.792859 11 6 0 -0.102825 -0.774029 -0.751808 12 1 0 -0.027252 -1.181345 -1.793793 13 1 0 1.064622 -2.407378 0.127356 14 1 0 1.064544 2.407102 0.129961 15 6 0 0.993161 -0.672759 1.457423 16 1 0 0.946571 -1.316703 2.340242 17 6 0 0.993951 0.671247 1.457995 18 1 0 0.947294 1.314269 2.341528 19 6 0 -1.453572 -1.142300 -0.182675 20 6 0 -1.453610 1.142457 -0.182633 21 8 0 -2.204824 0.000051 0.107973 22 8 0 -2.001884 2.209114 0.039741 23 8 0 -2.001999 -2.208893 0.039620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075530 0.8808730 0.6589218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1085605670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000461 0.000066 0.000377 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170314843 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036969 -0.000087700 -0.000013307 2 6 -0.000058674 -0.000044039 -0.000013585 3 6 -0.000007890 -0.000015407 0.000041488 4 6 -0.000003629 0.000118472 0.000050707 5 1 0.000034166 0.000004369 0.000066317 6 1 0.000011276 -0.000001736 -0.000013160 7 1 0.000023980 0.000024198 0.000037426 8 1 0.000052848 0.000018635 -0.000058010 9 6 0.000002542 -0.000056776 0.000061042 10 1 0.000016356 0.000010461 -0.000004276 11 6 0.000030257 0.000101010 0.000002779 12 1 -0.000006619 -0.000000732 0.000028781 13 1 0.000009799 -0.000084972 0.000029644 14 1 -0.000029953 0.000065728 0.000006811 15 6 -0.000170356 -0.000094196 -0.000034062 16 1 0.000008984 -0.000035784 -0.000039968 17 6 0.000081365 0.000118560 -0.000032326 18 1 -0.000051863 0.000020817 -0.000038181 19 6 -0.000223881 0.000102003 -0.000089755 20 6 -0.000055952 -0.000227234 -0.000037546 21 8 0.000253238 0.000042477 0.000014013 22 8 0.000083734 -0.000109820 0.000003994 23 8 -0.000036694 0.000131665 0.000031174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253238 RMS 0.000074128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293940 RMS 0.000047201 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -4.64D-06 DEPred=-5.91D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.0091D+00 4.5647D-02 Trust test= 7.85D-01 RLast= 1.52D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00596 0.00653 0.00898 0.01174 Eigenvalues --- 0.01696 0.01957 0.02113 0.02838 0.03177 Eigenvalues --- 0.03447 0.03858 0.04482 0.04655 0.04725 Eigenvalues --- 0.04884 0.04968 0.05024 0.05114 0.05600 Eigenvalues --- 0.05704 0.06475 0.07562 0.07836 0.08002 Eigenvalues --- 0.08184 0.08328 0.08777 0.09400 0.10552 Eigenvalues --- 0.12303 0.15772 0.15984 0.16376 0.18644 Eigenvalues --- 0.20677 0.22372 0.24470 0.24975 0.25537 Eigenvalues --- 0.25838 0.26235 0.27892 0.28401 0.29721 Eigenvalues --- 0.30483 0.33095 0.34978 0.36883 0.37060 Eigenvalues --- 0.37169 0.37197 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37433 0.37519 0.43387 0.52818 Eigenvalues --- 0.61923 0.80302 1.01881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.47013992D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84201 0.15302 0.00499 -0.00001 Iteration 1 RMS(Cart)= 0.00033251 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90442 -0.00007 -0.00018 0.00017 0.00000 2.90442 R2 2.88418 0.00006 -0.00005 0.00044 0.00039 2.88457 R3 2.11531 -0.00007 0.00002 -0.00023 -0.00021 2.11510 R4 2.11514 -0.00001 -0.00001 -0.00005 -0.00006 2.11508 R5 2.90232 -0.00001 -0.00008 0.00006 -0.00001 2.90230 R6 2.11315 -0.00007 0.00002 -0.00024 -0.00022 2.11293 R7 2.83961 -0.00004 -0.00022 0.00021 -0.00001 2.83960 R8 2.90452 -0.00013 -0.00030 0.00004 -0.00026 2.90427 R9 2.90212 0.00002 -0.00007 0.00022 0.00015 2.90227 R10 2.11316 -0.00008 0.00002 -0.00027 -0.00025 2.11291 R11 2.83991 -0.00012 -0.00020 -0.00010 -0.00029 2.83961 R12 2.11520 -0.00004 0.00000 -0.00013 -0.00013 2.11507 R13 2.11533 -0.00007 0.00003 -0.00027 -0.00024 2.11509 R14 2.11896 -0.00001 -0.00002 -0.00004 -0.00006 2.11890 R15 2.92631 0.00012 0.00005 0.00010 0.00015 2.92646 R16 2.85566 0.00006 0.00007 -0.00001 0.00005 2.85571 R17 2.11898 -0.00002 -0.00004 -0.00003 -0.00007 2.11891 R18 2.85596 -0.00003 0.00006 -0.00027 -0.00021 2.85575 R19 2.06682 -0.00005 -0.00003 -0.00010 -0.00013 2.06668 R20 2.53980 -0.00010 -0.00013 0.00001 -0.00013 2.53968 R21 2.06688 -0.00006 -0.00001 -0.00016 -0.00017 2.06671 R22 2.64144 0.00029 0.00033 0.00016 0.00049 2.64193 R23 2.30501 0.00012 -0.00005 0.00016 0.00011 2.30512 R24 2.64147 0.00025 0.00019 0.00025 0.00044 2.64191 R25 2.30501 0.00014 -0.00002 0.00014 0.00012 2.30513 A1 1.92042 -0.00002 0.00000 -0.00002 -0.00002 1.92040 A2 1.91104 -0.00001 -0.00006 -0.00009 -0.00015 1.91089 A3 1.90119 0.00001 -0.00002 0.00007 0.00005 1.90124 A4 1.92698 0.00003 0.00003 0.00015 0.00018 1.92716 A5 1.92476 0.00000 -0.00002 0.00007 0.00005 1.92481 A6 1.87879 -0.00001 0.00008 -0.00018 -0.00011 1.87869 A7 1.85970 0.00005 -0.00003 0.00032 0.00029 1.85999 A8 1.94365 -0.00001 0.00005 -0.00008 -0.00003 1.94362 A9 1.87446 -0.00004 -0.00008 0.00010 0.00003 1.87449 A10 1.92622 -0.00002 0.00001 0.00003 0.00004 1.92626 A11 1.89664 -0.00001 0.00007 -0.00032 -0.00026 1.89639 A12 1.95943 0.00003 -0.00002 -0.00004 -0.00006 1.95937 A13 1.86011 0.00004 0.00000 0.00005 0.00005 1.86016 A14 1.94364 -0.00002 -0.00003 -0.00012 -0.00015 1.94348 A15 1.87455 -0.00003 -0.00006 -0.00025 -0.00031 1.87424 A16 1.92608 0.00000 0.00006 0.00019 0.00025 1.92633 A17 1.89610 0.00000 0.00001 0.00041 0.00041 1.89651 A18 1.95963 0.00001 0.00002 -0.00026 -0.00024 1.95939 A19 1.92056 0.00001 0.00005 -0.00017 -0.00012 1.92044 A20 1.92697 0.00003 -0.00005 0.00034 0.00029 1.92726 A21 1.92459 0.00001 0.00002 0.00015 0.00016 1.92476 A22 1.91105 -0.00002 -0.00006 0.00000 -0.00005 1.91100 A23 1.90124 -0.00002 -0.00006 -0.00018 -0.00024 1.90100 A24 1.87878 0.00000 0.00011 -0.00015 -0.00005 1.87873 A25 1.91233 0.00002 -0.00003 0.00015 0.00011 1.91244 A26 1.91304 -0.00003 -0.00005 -0.00004 -0.00008 1.91296 A27 1.97888 -0.00001 -0.00013 0.00023 0.00010 1.97898 A28 1.94300 0.00000 0.00005 -0.00014 -0.00008 1.94292 A29 1.89858 -0.00003 0.00005 -0.00022 -0.00017 1.89840 A30 1.81685 0.00006 0.00011 0.00001 0.00012 1.81696 A31 1.91307 -0.00003 0.00001 -0.00003 -0.00002 1.91305 A32 1.91286 0.00000 0.00005 -0.00038 -0.00034 1.91252 A33 1.97868 0.00000 -0.00007 0.00036 0.00029 1.97896 A34 1.94288 0.00001 0.00006 -0.00004 0.00001 1.94290 A35 1.81686 0.00004 -0.00001 0.00011 0.00011 1.81697 A36 1.89828 -0.00002 -0.00004 0.00002 -0.00002 1.89826 A37 2.08892 -0.00001 -0.00002 0.00007 0.00005 2.08897 A38 1.99430 0.00004 0.00004 0.00005 0.00009 1.99439 A39 2.19994 -0.00003 -0.00001 -0.00012 -0.00013 2.19981 A40 1.99451 0.00001 0.00005 -0.00007 -0.00003 1.99448 A41 2.08901 -0.00001 0.00001 0.00000 0.00000 2.08901 A42 2.19966 0.00000 -0.00006 0.00007 0.00001 2.19967 A43 1.93854 -0.00002 -0.00001 -0.00003 -0.00005 1.93850 A44 2.32343 -0.00006 -0.00017 -0.00006 -0.00022 2.32320 A45 2.02093 0.00008 0.00017 0.00012 0.00029 2.02122 A46 1.93869 -0.00006 -0.00006 -0.00011 -0.00016 1.93853 A47 2.32313 0.00000 -0.00013 0.00010 -0.00003 2.32311 A48 2.02109 0.00006 0.00018 0.00001 0.00019 2.02128 A49 1.91331 -0.00002 -0.00003 0.00002 -0.00001 1.91330 D1 -1.06928 -0.00001 0.00011 0.00016 0.00027 -1.06901 D2 3.11248 -0.00001 0.00009 -0.00003 0.00006 3.11254 D3 0.96057 -0.00001 0.00013 0.00000 0.00013 0.96070 D4 1.05165 0.00001 0.00010 0.00028 0.00038 1.05203 D5 -1.04978 0.00001 0.00008 0.00009 0.00017 -1.04961 D6 3.08149 0.00001 0.00013 0.00012 0.00025 3.08174 D7 3.10200 0.00000 0.00015 0.00005 0.00020 3.10220 D8 1.00058 -0.00001 0.00013 -0.00015 -0.00002 1.00056 D9 -1.15134 -0.00001 0.00017 -0.00011 0.00006 -1.15128 D10 0.00062 -0.00001 -0.00025 -0.00012 -0.00037 0.00024 D11 2.11210 -0.00001 -0.00033 0.00000 -0.00033 2.11177 D12 -2.09712 0.00001 -0.00022 0.00011 -0.00010 -2.09723 D13 -2.11077 0.00000 -0.00020 -0.00009 -0.00029 -2.11106 D14 0.00071 0.00000 -0.00027 0.00003 -0.00024 0.00047 D15 2.07467 0.00002 -0.00016 0.00014 -0.00002 2.07465 D16 2.09832 -0.00001 -0.00030 0.00000 -0.00030 2.09802 D17 -2.07337 -0.00001 -0.00037 0.00011 -0.00026 -2.07363 D18 0.00058 0.00000 -0.00026 0.00023 -0.00003 0.00055 D19 -1.07264 0.00000 0.00018 -0.00032 -0.00014 -1.07278 D20 1.06428 -0.00001 0.00019 -0.00042 -0.00022 1.06406 D21 3.08594 0.00003 0.00022 -0.00030 -0.00007 3.08587 D22 1.03996 0.00001 0.00022 -0.00020 0.00002 1.03998 D23 -3.10630 0.00000 0.00023 -0.00030 -0.00006 -3.10636 D24 -1.08464 0.00004 0.00027 -0.00018 0.00009 -1.08455 D25 -3.08759 0.00002 0.00025 -0.00045 -0.00020 -3.08779 D26 -0.95067 0.00001 0.00026 -0.00054 -0.00028 -0.95095 D27 1.07099 0.00005 0.00029 -0.00042 -0.00013 1.07086 D28 -1.00684 0.00001 0.00017 0.00080 0.00097 -1.00588 D29 2.13019 -0.00002 -0.00028 -0.00015 -0.00043 2.12976 D30 0.99853 0.00005 0.00013 0.00106 0.00119 0.99972 D31 -2.14763 0.00002 -0.00031 0.00011 -0.00020 -2.14783 D32 3.13415 0.00004 0.00018 0.00085 0.00103 3.13518 D33 -0.01201 0.00000 -0.00027 -0.00010 -0.00037 -0.01237 D34 1.06831 0.00001 0.00014 0.00014 0.00028 1.06859 D35 -1.05270 -0.00001 0.00021 -0.00018 0.00003 -1.05267 D36 -3.10307 0.00001 0.00015 0.00010 0.00026 -3.10281 D37 -3.11338 0.00003 0.00021 0.00033 0.00053 -3.11284 D38 1.04880 0.00000 0.00027 0.00001 0.00028 1.04908 D39 -1.00157 0.00003 0.00021 0.00029 0.00051 -1.00106 D40 -0.96116 0.00000 0.00017 -0.00024 -0.00007 -0.96123 D41 -3.08217 -0.00002 0.00024 -0.00056 -0.00032 -3.08249 D42 1.15065 0.00000 0.00018 -0.00027 -0.00010 1.15055 D43 -1.06360 0.00000 0.00021 -0.00047 -0.00026 -1.06386 D44 1.07354 -0.00001 0.00031 -0.00079 -0.00048 1.07306 D45 -3.08518 -0.00003 0.00025 -0.00080 -0.00055 -3.08573 D46 3.10683 0.00000 0.00021 -0.00046 -0.00025 3.10658 D47 -1.03922 0.00000 0.00031 -0.00078 -0.00047 -1.03968 D48 1.08525 -0.00003 0.00025 -0.00079 -0.00054 1.08471 D49 0.95141 -0.00001 0.00014 -0.00053 -0.00039 0.95102 D50 3.08855 -0.00002 0.00024 -0.00086 -0.00061 3.08794 D51 -1.07016 -0.00005 0.00018 -0.00087 -0.00069 -1.07085 D52 -2.12982 0.00002 -0.00006 0.00005 -0.00001 -2.12983 D53 1.00532 0.00004 0.00016 0.00116 0.00132 1.00664 D54 2.14774 -0.00001 -0.00003 -0.00009 -0.00011 2.14763 D55 -1.00030 0.00000 0.00020 0.00102 0.00122 -0.99909 D56 0.01255 -0.00002 -0.00012 -0.00044 -0.00056 0.01199 D57 -3.13549 0.00000 0.00010 0.00067 0.00076 -3.13473 D58 -0.00028 0.00000 -0.00032 0.00050 0.00018 -0.00010 D59 -2.11945 0.00001 -0.00043 0.00104 0.00061 -2.11884 D60 2.12165 0.00001 -0.00040 0.00097 0.00057 2.12222 D61 2.11827 0.00000 -0.00036 0.00057 0.00021 2.11848 D62 -0.00090 0.00001 -0.00046 0.00111 0.00064 -0.00025 D63 -2.04298 0.00001 -0.00044 0.00104 0.00060 -2.04238 D64 -2.12244 0.00000 -0.00021 0.00025 0.00004 -2.12240 D65 2.04158 0.00001 -0.00031 0.00078 0.00047 2.04205 D66 -0.00050 0.00001 -0.00029 0.00072 0.00042 -0.00008 D67 -2.09557 0.00000 0.00034 -0.00074 -0.00040 -2.09597 D68 1.07285 0.00000 0.00018 -0.00066 -0.00048 1.07237 D69 2.05534 0.00001 0.00043 -0.00092 -0.00049 2.05486 D70 -1.05943 0.00000 0.00027 -0.00084 -0.00057 -1.05999 D71 -0.01776 0.00000 0.00028 -0.00066 -0.00037 -0.01813 D72 -3.13253 -0.00001 0.00013 -0.00058 -0.00045 -3.13298 D73 2.09638 -0.00002 0.00020 -0.00037 -0.00017 2.09621 D74 -1.07259 0.00001 -0.00010 0.00087 0.00077 -1.07182 D75 0.01864 -0.00001 0.00022 -0.00059 -0.00037 0.01827 D76 3.13285 0.00002 -0.00007 0.00065 0.00058 3.13343 D77 -2.05420 -0.00003 0.00018 -0.00061 -0.00043 -2.05463 D78 1.06001 0.00000 -0.00012 0.00064 0.00052 1.06053 D79 0.00111 -0.00003 -0.00028 -0.00127 -0.00155 -0.00044 D80 -3.13558 0.00001 0.00020 -0.00026 -0.00005 -3.13564 D81 3.13577 -0.00001 -0.00004 -0.00009 -0.00012 3.13565 D82 -0.00092 0.00003 0.00044 0.00093 0.00137 0.00045 D83 -0.03081 0.00000 -0.00005 0.00020 0.00014 -0.03067 D84 3.13298 -0.00002 0.00020 -0.00081 -0.00062 3.13237 D85 0.03046 0.00000 -0.00016 0.00031 0.00015 0.03061 D86 -3.13289 0.00000 -0.00003 0.00025 0.00022 -3.13267 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.714369D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5262 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1194 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.1193 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1182 -DE/DX = -0.0001 ! ! R7 R(2,17) 1.5027 -DE/DX = 0.0 ! ! R8 R(3,4) 1.537 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.5357 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1182 -DE/DX = -0.0001 ! ! R11 R(3,15) 1.5028 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1193 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1194 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.1213 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5485 -DE/DX = 0.0001 ! ! R16 R(9,20) 1.5112 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.1213 -DE/DX = 0.0 ! ! R18 R(11,19) 1.5113 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0937 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.344 -DE/DX = -0.0001 ! ! R21 R(17,18) 1.0937 -DE/DX = -0.0001 ! ! R22 R(19,21) 1.3978 -DE/DX = 0.0003 ! ! R23 R(19,23) 1.2198 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.3978 -DE/DX = 0.0002 ! ! R25 R(20,22) 1.2198 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.0321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4946 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9304 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4076 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2808 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.6469 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.5528 -DE/DX = 0.0001 ! ! A8 A(1,2,14) 111.363 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.3986 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3643 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.6696 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.2672 -DE/DX = 0.0 ! ! A13 A(4,3,11) 106.5764 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.3622 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.4041 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.3561 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.6385 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.2785 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0399 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4071 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.271 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4952 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9329 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.646 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.5683 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.6093 -DE/DX = 0.0 ! ! A27 A(2,9,20) 113.3818 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.3259 -DE/DX = 0.0 ! ! A29 A(10,9,20) 108.7804 -DE/DX = 0.0 ! ! A30 A(11,9,20) 104.0976 -DE/DX = 0.0001 ! ! A31 A(3,11,9) 109.6111 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.5989 -DE/DX = 0.0 ! ! A33 A(3,11,19) 113.3698 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.3191 -DE/DX = 0.0 ! ! A35 A(9,11,19) 104.0987 -DE/DX = 0.0 ! ! A36 A(12,11,19) 108.7634 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.6865 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.2651 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.0472 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.2769 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.6913 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.0312 -DE/DX = 0.0 ! ! A43 A(11,19,21) 111.0704 -DE/DX = 0.0 ! ! A44 A(11,19,23) 133.1226 -DE/DX = -0.0001 ! ! A45 A(21,19,23) 115.7907 -DE/DX = 0.0001 ! ! A46 A(9,20,21) 111.0787 -DE/DX = -0.0001 ! ! A47 A(9,20,22) 133.1058 -DE/DX = 0.0 ! ! A48 A(21,20,22) 115.7999 -DE/DX = 0.0001 ! ! A49 A(19,21,20) 109.6247 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.2652 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.3321 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.0364 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.2548 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.1479 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.5565 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.7316 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.3289 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -65.9668 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0353 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.0147 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.1564 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.9385 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0409 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8698 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.225 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.7956 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0333 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -61.4576 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.979 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 176.8115 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 59.5856 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.9778 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -62.1453 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) -176.906 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -54.4694 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 61.363 -DE/DX = 0.0001 ! ! D28 D(1,2,17,15) -57.6878 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 122.0509 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 57.2113 -DE/DX = 0.0001 ! ! D31 D(9,2,17,18) -123.05 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5734 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.6878 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 61.2097 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -60.3151 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -177.7926 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.3833 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.0919 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.3857 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -55.0703 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.5951 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 65.9273 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.9398 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 61.5093 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -176.7675 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.0082 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -59.5426 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 62.1805 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 54.5118 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) 176.961 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -61.3159 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -122.0296 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.6008 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 123.0565 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -57.3131 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.7191 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.6505 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0162 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -121.4356 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 121.5617 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 121.368 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0514 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -117.0541 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -121.6067 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 116.9739 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) -0.0288 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -120.0673 -DE/DX = 0.0 ! ! D68 D(2,9,20,22) 61.4695 -DE/DX = 0.0 ! ! D69 D(10,9,20,21) 117.7624 -DE/DX = 0.0 ! ! D70 D(10,9,20,22) -60.7007 -DE/DX = 0.0 ! ! D71 D(11,9,20,21) -1.0177 -DE/DX = 0.0 ! ! D72 D(11,9,20,22) -179.4808 -DE/DX = 0.0 ! ! D73 D(3,11,19,21) 120.1139 -DE/DX = 0.0 ! ! D74 D(3,11,19,23) -61.4551 -DE/DX = 0.0 ! ! D75 D(9,11,19,21) 1.0678 -DE/DX = 0.0 ! ! D76 D(9,11,19,23) 179.4988 -DE/DX = 0.0 ! ! D77 D(12,11,19,21) -117.697 -DE/DX = 0.0 ! ! D78 D(12,11,19,23) 60.734 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) 0.0637 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.6556 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.6666 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) -0.0528 -DE/DX = 0.0 ! ! D83 D(11,19,21,20) -1.7652 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.5066 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 1.7451 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282735 -0.153225 -0.169542 2 6 0 1.814223 -0.223395 -0.060677 3 6 0 1.033894 2.233628 0.025977 4 6 0 -0.179012 1.300570 -0.117744 5 1 0 -0.046186 -0.633400 -1.125702 6 1 0 -0.168274 -0.733844 0.674420 7 1 0 -0.744716 1.563746 -1.047035 8 1 0 -0.864337 1.459025 0.753031 9 6 0 2.374282 0.538339 -1.271006 10 1 0 2.040349 0.037728 -2.217156 11 6 0 1.905984 2.013442 -1.218796 12 1 0 1.326213 2.289877 -2.137927 13 1 0 0.718308 3.304160 0.095420 14 1 0 2.174912 -1.281844 -0.066134 15 6 0 1.803690 1.786892 1.236882 16 1 0 1.980597 2.489750 2.055966 17 6 0 2.209544 0.506417 1.191950 18 1 0 2.775865 -0.016601 1.967847 19 6 0 3.191785 2.807378 -1.198009 20 6 0 3.882585 0.630944 -1.275778 21 8 0 4.304508 1.963410 -1.256218 22 8 0 4.768936 -0.206024 -1.316725 23 8 0 3.433297 4.002570 -1.166451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536955 0.000000 3 C 2.509887 2.579416 0.000000 4 C 1.526241 2.509724 1.537008 0.000000 5 H 1.119374 2.182545 3.273040 2.184917 0.000000 6 H 1.119285 2.175136 3.266738 2.183226 1.807050 7 H 2.184866 3.273369 2.182556 1.119314 2.306856 8 H 2.183178 3.266089 2.175292 1.119386 2.928695 9 C 2.462936 1.535839 2.520479 2.903502 2.693094 10 H 2.705253 2.183969 3.296449 3.305733 2.448534 11 C 2.903501 2.520536 1.535735 2.463273 3.290199 12 H 3.306377 3.296916 2.184284 2.706580 3.384321 13 H 3.494773 3.697167 1.118238 2.205674 4.192848 14 H 2.205631 1.118231 3.697154 3.494637 2.544885 15 C 2.838201 2.392702 1.502813 2.450026 3.855082 16 H 3.849797 3.445144 2.254484 3.286803 4.897441 17 C 2.449772 1.502657 2.392677 2.837460 3.429142 18 H 3.286760 2.254424 3.445120 3.849146 4.232547 19 C 4.276153 3.518066 2.546336 3.847041 4.725320 20 C 3.846765 2.546466 3.518267 4.276215 4.129932 21 O 4.672865 3.523203 3.523345 4.673054 5.068432 22 O 4.630854 3.210652 4.658894 5.309385 4.837824 23 O 5.309473 4.658640 3.210635 4.631347 5.796610 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807073 0.000000 9 C 3.444956 3.290862 3.928491 0.000000 10 H 3.719482 3.384450 4.390820 1.121304 0.000000 11 C 3.928663 2.694056 3.445309 1.548535 2.217707 12 H 4.391545 2.450726 3.721083 2.217631 2.363989 13 H 4.174535 2.544540 2.518282 3.501305 4.214900 14 H 2.517786 4.193301 4.173778 2.191924 2.527107 15 C 3.249479 3.429350 2.731295 2.859014 3.878912 16 H 4.113134 4.232425 3.294492 3.877078 4.927023 17 C 2.731319 3.854692 3.247900 2.468666 3.445330 18 H 3.294745 4.897091 4.111486 3.310498 4.249492 19 C 5.228407 4.131036 4.698589 2.412919 3.167875 20 C 4.698444 4.725924 5.228293 1.511151 2.152192 21 O 5.568511 5.069334 5.568522 2.399337 3.123791 22 O 5.349700 5.796997 6.228165 2.508093 2.883639 23 O 6.228462 4.839206 5.350111 3.623996 4.331774 11 12 13 14 15 11 C 0.000000 12 H 1.121317 0.000000 13 H 2.191732 2.527084 0.000000 14 H 3.501408 4.215424 4.814481 0.000000 15 C 2.468226 3.445332 2.187028 3.354518 0.000000 16 H 3.310060 4.249341 2.469894 4.331973 1.093711 17 C 2.859191 3.879315 3.354628 2.186744 1.344006 18 H 3.877172 4.927343 4.332087 2.469627 2.175321 19 C 1.511308 2.152118 2.835108 4.363130 2.982766 20 C 2.412779 3.167080 4.363360 2.835162 3.459982 21 O 2.399338 3.123176 4.060217 4.059944 3.535646 22 O 3.623826 4.330847 5.542845 3.074138 4.391503 23 O 2.508397 2.883901 3.074289 5.542496 3.652514 16 17 18 19 20 16 H 0.000000 17 C 2.175443 0.000000 18 H 2.630972 1.093747 0.000000 19 C 3.486576 3.459931 4.262686 0.000000 20 C 4.263008 2.984000 3.487871 2.284757 0.000000 21 O 4.080216 3.536273 4.080660 1.397792 1.397807 22 O 5.139755 3.653971 3.846638 3.403247 1.219758 23 O 3.844858 4.391209 5.139045 1.219758 3.403186 21 22 23 21 O 0.000000 22 O 2.219414 0.000000 23 O 2.219289 4.418007 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 2.354021 0.763445 -0.577463 2 6 0 1.073855 1.289596 0.090794 3 6 0 1.073873 -1.289819 0.089516 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417487 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.102749 0.774506 -0.751280 10 1 0 -0.026205 1.182643 -1.792859 11 6 0 -0.102825 -0.774029 -0.751808 12 1 0 -0.027252 -1.181345 -1.793793 13 1 0 1.064622 -2.407378 0.127356 14 1 0 1.064544 2.407102 0.129961 15 6 0 0.993161 -0.672759 1.457423 16 1 0 0.946571 -1.316703 2.340242 17 6 0 0.993951 0.671247 1.457995 18 1 0 0.947294 1.314269 2.341528 19 6 0 -1.453572 -1.142300 -0.182675 20 6 0 -1.453610 1.142457 -0.182633 21 8 0 -2.204824 0.000051 0.107973 22 8 0 -2.001884 2.209114 0.039741 23 8 0 -2.001999 -2.208893 0.039620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075530 0.8808730 0.6589218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59085 -1.48414 -1.45155 -1.37198 -1.21484 Alpha occ. eigenvalues -- -1.21119 -1.18015 -0.97677 -0.89919 -0.86086 Alpha occ. eigenvalues -- -0.84860 -0.79906 -0.69273 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64927 -0.62799 -0.60256 -0.58589 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54856 -0.53322 -0.51256 -0.51241 Alpha occ. eigenvalues -- -0.51030 -0.48047 -0.46134 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42096 -0.38707 Alpha virt. eigenvalues -- 0.01078 0.01955 0.03646 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09020 0.09332 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12368 0.12456 0.12555 0.12975 0.13512 Alpha virt. eigenvalues -- 0.13807 0.14447 0.14622 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16054 0.16386 0.16517 0.18178 0.18997 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902579 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902577 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.137587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859772 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.876651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876648 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167264 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849041 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.167213 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849068 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692980 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692954 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.245348 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255007 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254992 Mulliken charges: 1 1 C -0.156009 2 C -0.067342 3 C -0.067355 4 C -0.155992 5 H 0.086883 6 H 0.097421 7 H 0.086898 8 H 0.097423 9 C -0.137654 10 H 0.140253 11 C -0.137587 12 H 0.140228 13 H 0.123349 14 H 0.123352 15 C -0.167264 16 H 0.150959 17 C -0.167213 18 H 0.150932 19 C 0.307020 20 C 0.307046 21 O -0.245348 22 O -0.255007 23 O -0.254992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028295 2 C 0.056010 3 C 0.055995 4 C 0.028329 9 C 0.002599 11 C 0.002641 15 C -0.016306 17 C -0.016281 19 C 0.307020 20 C 0.307046 21 O -0.245348 22 O -0.255007 23 O -0.254992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2976 Y= 0.0000 Z= -1.7622 Tot= 5.5830 N-N= 4.731085605670D+02 E-N=-8.479011617317D+02 KE=-4.736048359850D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RAM1|ZDO|C10H10O3|DSB113|09-Mar-20 16|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.2827350886,-0.1532247307,-0.1695421662|C,1.814222679 3,-0.2233952408,-0.0606766963|C,1.0338938944,2.2336280478,0.0259774084 |C,-0.1790124442,1.300569989,-0.1177435123|H,-0.0461863913,-0.63340035 76,-1.1257017522|H,-0.1682742461,-0.7338437339,0.6744195631|H,-0.74471 57588,1.5637461833,-1.0470351557|H,-0.8643366427,1.4590250861,0.753031 1895|C,2.3742823212,0.5383388922,-1.2710061029|H,2.0403494046,0.037727 6614,-2.217155891|C,1.9059837567,2.0134422992,-1.2187959328|H,1.326213 268,2.289877079,-2.1379266403|H,0.7183084888,3.3041603517,0.0954199809 |H,2.1749122784,-1.2818435637,-0.066133886|C,1.8036899314,1.7868918316 ,1.23688166|H,1.9805965829,2.4897503984,2.0559657044|C,2.2095442231,0. 5064167984,1.1919501792|H,2.7758649989,-0.0166013445,1.967846583|C,3.1 917853954,2.8073781118,-1.1980085153|C,3.8825851834,0.6309444375,-1.27 57780656|O,4.3045080766,1.9634096752,-1.2562180114|O,4.7689356987,-0.2 060242618,-1.3167247275|O,3.4332967627,4.0025704602,-1.1664508028||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1601703|RMSD=2.522e-009|RMSF=7.4 13e-005|Dipole=-2.0865647,-0.6678714,0.1579531|PG=C01 [X(C10H10O3)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 23:45:05 2016.